============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 3 1.000 64.338 20.744 -7.060 -99.200 -91.000 HIS 9 0.900 59.262 29.514 -1.179 -99.200 -91.000 HIS 63 0.900 59.216 24.255 -13.762 -99.200 -91.000 PHE 75 1.000 67.493 18.114 -1.265 -99.200 -91.000 PHE 76 1.000 66.088 19.574 7.569 -99.200 -91.000 PHE 106 1.000 76.466 21.334 -0.389 -99.200 -91.000 PHE 116 1.000 60.423 6.663 -2.045 -99.200 -91.000 TRP 122 1.040 44.751 3.951 -1.055 -99.200 -91.000 TRP6 122 1.020 43.464 5.368 0.271 -99.200 -91.000 PHE 128 1.000 36.446 12.085 8.668 -99.200 -91.000 PHE 144 1.000 46.829 8.457 28.157 -99.200 -91.000 HIS 148 0.900 54.177 2.031 23.818 -99.200 -91.000 TYR 153 0.840 47.169 -8.485 14.382 -99.200 -91.000 TYR 154 0.840 43.722 -7.422 18.379 -99.200 -91.000 PHE 160 1.000 42.238 7.789 14.270 -99.200 -91.000 HIS 175 0.900 49.120 -3.288 32.037 -99.200 -91.000 HIS 191 0.900 35.053 2.479 7.403 -99.200 -91.000 HIS 226 0.900 44.463 14.634 0.403 -99.200 -91.000 PHE 230 1.000 53.526 19.975 4.131 -99.200 -91.000 PHE 232 1.000 50.474 9.625 7.801 -99.200 -91.000 PHE 241 1.000 40.872 -0.951 19.511 -99.200 -91.000 TYR 244 0.840 33.606 2.265 23.484 -99.200 -91.000 HIS 255 0.900 29.181 7.784 40.595 -99.200 -91.000 PHE 267 1.000 46.794 9.658 42.447 -99.200 -91.000 PHE 278 1.000 56.927 -4.995 40.129 -99.200 -91.000 TYR 284 0.840 44.641 3.422 52.258 -99.200 -91.000 TYR 310 0.840 33.716 7.971 48.135 -99.200 -91.000 PHE 319 1.000 43.525 2.620 40.076 -99.200 -91.000 TYR 323 0.840 49.659 1.712 33.759 -99.200 -91.000 TYR 359 0.840 41.346 9.664 29.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1unnA1 MET 1 HA 0.06 0.22 -0.04 -0.75 4.52 4.01 1unnA1 MET 1 HB2 0.03 -0.15 -0.12 -0.04 2.15 1.88 1unnA1 MET 1 HB3 0.03 -0.11 -0.08 -0.04 2.03 1.84 1unnA1 MET 1 HG2 0.17 0.09 -0.30 -0.04 2.63 2.54 1unnA1 MET 1 HG3 0.08 0.03 -0.26 -0.04 2.56 2.37 1unnA1 MET 1 HE3 0.06 -0.01 -0.28 -0.04 2.10 1.82 1unnA1 LYS 2 H 0.11 0.57 0.33 -0.55 8.42 8.87 1unnA1 LYS 2 HA -0.05 0.35 0.93 -0.75 4.32 4.79 1unnA1 LYS 2 HB2 0.04 -0.13 -0.04 -0.04 1.87 1.70 1unnA1 LYS 2 HB3 -0.02 0.06 0.14 -0.04 1.79 1.93 1unnA1 LYS 2 HG2 0.00 0.21 -0.80 -0.04 1.46 0.83 1unnA1 LYS 2 HG3 0.02 -0.06 -0.15 -0.04 1.46 1.22 1unnA1 LYS 2 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1unnA1 LYS 2 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.56 1unnA1 LYS 2 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1unnA1 LYS 2 HE3 -0.00 -0.03 -0.11 -0.04 2.99 2.80 1unnA1 PHE 3 H -0.29 0.67 0.43 -0.55 8.34 8.60 1unnA1 PHE 3 HA 0.09 0.22 0.48 -0.75 4.62 4.66 1unnA1 PHE 3 HB2 0.04 -0.05 -0.00 -0.04 3.15 3.10 1unnA1 PHE 3 HB3 0.05 0.10 0.01 -0.04 3.06 3.18 1unnA1 PHE 3 HD2 0.04 -0.01 -0.40 -0.04 7.28 6.87 1unnA1 PHE 3 HE2 0.07 -0.00 -0.20 -0.04 7.38 7.21 1unnA1 PHE 3 HZ 0.17 0.00 -0.17 -0.04 7.32 7.27 1unnA1 THR 4 H 0.27 0.32 0.10 -0.55 8.28 8.42 1unnA1 THR 4 HA 0.08 0.37 1.08 -0.75 4.39 5.17 1unnA1 THR 4 HB 0.10 -0.03 0.06 -0.04 4.32 4.41 1unnA1 THR 4 HG23 0.06 -0.02 -0.28 -0.04 1.22 0.94 1unnA1 VAL 5 H 0.20 0.69 0.29 -0.55 8.24 8.87 1unnA1 VAL 5 HA 0.16 0.09 0.95 -0.75 4.13 4.56 1unnA1 VAL 5 HB 0.27 0.04 -0.07 -0.04 2.12 2.32 1unnA1 VAL 5 HG13 0.14 0.06 -0.08 -0.04 0.97 1.04 1unnA1 VAL 5 HG23 0.19 -0.01 -0.29 -0.04 0.95 0.79 1unnA1 GLU 6 H 0.17 0.11 0.17 -0.55 8.60 8.51 1unnA1 GLU 6 HA 0.03 0.26 0.69 -0.75 4.29 4.51 1unnA1 GLU 6 HB2 -0.03 0.10 0.01 -0.04 2.09 2.13 1unnA1 GLU 6 HB3 0.05 0.03 0.07 -0.04 1.99 2.10 1unnA1 GLU 6 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 1unnA1 GLU 6 HG3 0.01 -0.06 0.13 -0.04 2.34 2.39 1unnA1 ARG 7 H -0.04 0.72 0.23 -0.55 8.46 8.82 1unnA1 ARG 7 HA -0.04 0.10 0.24 -0.75 4.34 3.88 1unnA1 ARG 7 HB2 -0.05 0.11 0.12 -0.04 1.90 2.04 1unnA1 ARG 7 HB3 -0.06 -0.25 0.23 -0.04 1.80 1.67 1unnA1 ARG 7 HG2 -0.08 -0.16 -0.21 -0.04 1.67 1.18 1unnA1 ARG 7 HG3 -0.11 0.11 -0.03 -0.04 1.67 1.60 1unnA1 ARG 7 HD2 -0.08 0.02 -0.21 -0.04 3.22 2.92 1unnA1 ARG 7 HD3 -0.06 -0.26 -0.10 -0.04 3.22 2.76 1unnA1 GLU 8 H -0.16 0.06 -0.17 -0.55 8.60 7.78 1unnA1 GLU 8 HA -0.07 0.09 0.19 -0.75 4.29 3.75 1unnA1 GLU 8 HB2 -0.21 -0.01 0.10 -0.04 2.09 1.93 1unnA1 GLU 8 HB3 -0.10 0.05 0.09 -0.04 1.99 1.98 1unnA1 GLU 8 HG2 -0.05 0.05 0.06 -0.04 2.34 2.36 1unnA1 GLU 8 HG3 -0.06 0.07 0.02 -0.04 2.34 2.33 1unnA1 HIS 9 H -0.24 0.36 -0.35 -0.55 8.41 7.63 1unnA1 HIS 9 HA 0.02 0.08 0.61 -0.75 4.63 4.58 1unnA1 HIS 9 HB2 0.01 0.07 0.05 -0.04 3.26 3.35 1unnA1 HIS 9 HB3 -0.01 0.02 0.15 -0.04 3.20 3.31 1unnA1 HIS 9 HD2 0.01 0.05 -0.05 -0.04 6.97 6.94 1unnA1 HIS 9 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 1unnA1 LEU 10 H 0.02 0.55 -0.28 -0.55 8.37 8.11 1unnA1 LEU 10 HA 0.05 0.16 0.87 -0.75 4.35 4.68 1unnA1 LEU 10 HB2 -0.00 0.12 0.02 -0.04 1.64 1.74 1unnA1 LEU 10 HB3 -0.05 -0.03 -0.21 -0.04 1.64 1.30 1unnA1 LEU 10 HG 0.08 -0.03 -0.09 -0.04 1.64 1.56 1unnA1 LEU 10 HD13 0.06 0.02 -0.24 -0.04 0.93 0.74 1unnA1 LEU 10 HD23 0.17 0.01 -0.15 -0.04 0.89 0.88 1unnA1 LEU 11 H 0.02 0.28 -0.02 -0.55 8.37 8.11 1unnA1 LEU 11 HA 0.14 0.05 0.23 -0.75 4.35 4.01 1unnA1 LEU 11 HB2 0.03 0.02 0.14 -0.04 1.64 1.79 1unnA1 LEU 11 HB3 0.11 -0.00 -0.00 -0.04 1.64 1.70 1unnA1 LEU 11 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1unnA1 LEU 11 HD13 -0.15 0.05 -0.23 -0.04 0.93 0.55 1unnA1 LEU 11 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1unnA1 LYS 12 H 0.10 0.15 -0.04 -0.55 8.42 8.07 1unnA1 LYS 12 HA 0.08 0.02 0.39 -0.75 4.32 4.05 1unnA1 LYS 12 HB2 0.07 -0.02 0.09 -0.04 1.87 1.96 1unnA1 LYS 12 HB3 0.16 0.05 0.05 -0.04 1.79 2.01 1unnA1 LYS 12 HG2 0.17 0.03 -0.23 -0.04 1.46 1.39 1unnA1 LYS 12 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1unnA1 LYS 12 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1unnA1 LYS 12 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1unnA1 LYS 12 HE2 -0.52 0.02 -0.06 -0.04 2.99 2.39 1unnA1 LYS 12 HE3 -0.21 0.08 -0.04 -0.04 2.99 2.77 1unnA1 PRO 13 HA 0.43 0.01 0.43 -0.51 4.44 4.80 1unnA1 PRO 13 HB2 0.05 0.10 0.03 -0.04 2.28 2.41 1unnA1 PRO 13 HB3 -0.05 -0.02 -0.00 -0.04 2.02 1.90 1unnA1 PRO 13 HG2 0.04 0.35 0.09 -0.04 2.03 2.46 1unnA1 PRO 13 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.99 1unnA1 PRO 13 HD2 0.12 -0.02 -0.67 -0.04 3.68 3.07 1unnA1 PRO 13 HD3 0.20 0.02 -0.05 -0.04 3.65 3.78 1unnA1 LEU 14 H 0.11 0.70 -0.11 -0.55 8.37 8.53 1unnA1 LEU 14 HA 0.09 -0.04 0.35 -0.75 4.35 4.01 1unnA1 LEU 14 HB2 0.28 0.12 0.09 -0.04 1.64 2.10 1unnA1 LEU 14 HB3 0.22 -0.08 -0.04 -0.04 1.64 1.69 1unnA1 LEU 14 HG 0.07 0.06 -0.02 -0.04 1.64 1.71 1unnA1 LEU 14 HD13 -0.28 -0.02 -0.18 -0.04 0.93 0.40 1unnA1 LEU 14 HD23 0.26 -0.02 -0.10 -0.04 0.89 0.99 1unnA1 GLN 15 H 0.03 0.64 -0.11 -0.55 8.47 8.48 1unnA1 GLN 15 HA -0.43 -0.02 0.33 -0.75 4.36 3.48 1unnA1 GLN 15 HB2 -0.03 0.11 0.17 -0.04 2.15 2.35 1unnA1 GLN 15 HB3 -0.12 -0.01 -0.09 -0.04 2.02 1.76 1unnA1 GLN 15 HG2 -0.31 -0.03 -0.03 -0.04 2.40 1.99 1unnA1 GLN 15 HG3 -0.38 -0.01 -0.05 -0.04 2.39 1.90 1unnA1 GLN 15 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.85 1unnA1 GLN 15 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.58 1unnA1 GLN 16 H 0.06 0.67 -0.10 -0.55 8.47 8.55 1unnA1 GLN 16 HA -0.05 0.05 0.35 -0.75 4.36 3.97 1unnA1 GLN 16 HB2 0.34 0.09 0.12 -0.04 2.15 2.66 1unnA1 GLN 16 HB3 0.14 -0.06 -0.07 -0.04 2.02 1.99 1unnA1 GLN 16 HG2 -0.18 -0.00 -0.05 -0.04 2.40 2.13 1unnA1 GLN 16 HG3 -0.86 -0.05 -0.06 -0.04 2.39 1.38 1unnA1 GLN 16 HE21 -0.15 0.22 -0.15 -0.04 6.97 6.85 1unnA1 GLN 16 HE22 -0.16 -0.10 -0.10 -0.04 7.69 7.29 1unnA1 VAL 17 H 0.09 0.57 -0.09 -0.55 8.24 8.26 1unnA1 VAL 17 HA 0.11 0.04 0.42 -0.75 4.13 3.95 1unnA1 VAL 17 HB 0.08 -0.10 -0.02 -0.04 2.12 2.04 1unnA1 VAL 17 HG13 0.10 0.04 -0.23 -0.04 0.97 0.84 1unnA1 VAL 17 HG23 0.07 0.04 -0.15 -0.04 0.95 0.87 1unnA1 SER 18 H -0.01 0.48 -0.40 -0.55 8.46 7.98 1unnA1 SER 18 HA 0.03 0.01 0.58 -0.75 4.49 4.36 1unnA1 SER 18 HB2 -0.15 0.17 0.09 -0.04 3.95 4.02 1unnA1 SER 18 HB3 -0.07 -0.13 0.05 -0.04 3.93 3.73 1unnA1 GLY 19 H -0.00 0.42 -0.54 -0.55 8.43 7.76 1unnA1 GLY 19 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.71 1unnA1 GLY 19 HA3 -0.02 0.09 0.29 -0.51 4.01 3.85 1unnA1 PRO 20 HA 0.05 0.03 0.24 -0.51 4.44 4.26 1unnA1 PRO 20 HB2 0.09 0.01 -0.31 -0.04 2.28 2.02 1unnA1 PRO 20 HB3 0.11 -0.08 -0.08 -0.04 2.02 1.93 1unnA1 PRO 20 HG2 0.15 0.03 -0.11 -0.04 2.03 2.06 1unnA1 PRO 20 HG3 0.18 -0.01 -0.14 -0.04 2.03 2.02 1unnA1 PRO 20 HD2 0.08 0.43 -0.20 -0.04 3.68 3.95 1unnA1 PRO 20 HD3 0.06 0.16 0.04 -0.04 3.65 3.87 1unnA1 LEU 21 H 0.03 0.39 -0.76 -0.55 8.37 7.48 1unnA1 LEU 21 HA 0.04 0.14 0.20 -0.75 4.35 3.97 1unnA1 LEU 21 HB2 0.03 0.16 0.08 -0.04 1.64 1.87 1unnA1 LEU 21 HB3 0.04 -0.10 -0.03 -0.04 1.64 1.51 1unnA1 LEU 21 HG 0.07 0.35 0.17 -0.04 1.64 2.20 1unnA1 LEU 21 HD13 0.10 -0.02 -0.00 -0.04 0.93 0.96 1unnA1 LEU 21 HD23 0.08 -0.04 -0.11 -0.04 0.89 0.78 1unnA1 GLY 22 H 0.01 0.29 -0.19 -0.55 8.43 7.99 1unnA1 GLY 22 HA2 0.01 -0.08 0.31 -0.51 4.01 3.75 1unnA1 GLY 22 HA3 0.01 -0.00 0.28 -0.51 4.01 3.79 1unnA1 GLY 23 H 0.01 0.06 0.05 -0.55 8.43 8.01 1unnA1 GLY 23 HA2 0.02 -0.04 0.29 -0.51 4.01 3.77 1unnA1 GLY 23 HA3 0.02 0.01 0.04 -0.51 4.01 3.56 1unnA1 ARG 24 H 0.02 0.16 0.17 -0.55 8.46 8.26 1unnA1 ARG 24 HA 0.02 0.24 1.15 -0.75 4.34 4.99 1unnA1 ARG 24 HB2 0.02 -0.08 -0.02 -0.04 1.90 1.78 1unnA1 ARG 24 HB3 0.01 -0.03 0.17 -0.04 1.80 1.91 1unnA1 ARG 24 HG2 0.01 0.00 -0.09 -0.04 1.67 1.56 1unnA1 ARG 24 HG3 0.02 0.06 0.02 -0.04 1.67 1.73 1unnA1 ARG 24 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 1unnA1 ARG 24 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1unnA1 PRO 25 HA 0.02 0.09 0.25 -0.51 4.44 4.29 1unnA1 PRO 25 HB2 0.02 0.09 -0.17 -0.04 2.28 2.18 1unnA1 PRO 25 HB3 0.03 0.13 -0.09 -0.04 2.02 2.05 1unnA1 PRO 25 HG2 0.02 -0.03 -0.06 -0.04 2.03 1.92 1unnA1 PRO 25 HG3 0.03 -0.01 0.05 -0.04 2.03 2.06 1unnA1 PRO 25 HD2 0.02 0.04 0.26 -0.04 3.68 3.97 1unnA1 PRO 25 HD3 0.03 0.26 0.03 -0.04 3.65 3.93 1unnA1 THR 26 H 0.01 0.05 0.19 -0.55 8.28 7.98 1unnA1 THR 26 HA 0.01 0.15 0.49 -0.75 4.39 4.29 1unnA1 THR 26 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 1unnA1 THR 26 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 1unnA1 LEU 27 H -0.01 0.07 0.17 -0.55 8.37 8.06 1unnA1 LEU 27 HA 0.00 0.30 0.69 -0.75 4.35 4.59 1unnA1 LEU 27 HB2 -0.02 -0.07 0.08 -0.04 1.64 1.59 1unnA1 LEU 27 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.59 1unnA1 LEU 27 HG -0.01 0.01 -0.05 -0.04 1.64 1.54 1unnA1 LEU 27 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1unnA1 LEU 27 HD23 -0.00 0.04 0.09 -0.04 0.89 0.98 1unnA1 PRO 28 HA 0.03 0.11 0.39 -0.51 4.44 4.46 1unnA1 PRO 28 HB2 0.03 -0.01 0.04 -0.04 2.28 2.29 1unnA1 PRO 28 HB3 0.03 0.05 -0.01 -0.04 2.02 2.05 1unnA1 PRO 28 HG2 0.02 0.05 0.06 -0.04 2.03 2.11 1unnA1 PRO 28 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 1unnA1 PRO 28 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 1unnA1 PRO 28 HD3 0.01 0.28 0.02 -0.04 3.65 3.92 1unnA1 ILE 29 H 0.03 0.14 -0.19 -0.55 8.25 7.68 1unnA1 ILE 29 HA 0.09 0.06 0.21 -0.75 4.18 3.80 1unnA1 ILE 29 HB 0.05 -0.02 0.00 -0.04 1.89 1.89 1unnA1 ILE 29 HG12 0.31 0.03 -0.08 -0.04 1.49 1.71 1unnA1 ILE 29 HG13 0.15 -0.07 -0.09 -0.04 1.21 1.17 1unnA1 ILE 29 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.80 1unnA1 ILE 29 HD13 0.14 0.06 -0.33 -0.04 0.88 0.71 1unnA1 LEU 30 H 0.01 0.20 -0.53 -0.55 8.37 7.51 1unnA1 LEU 30 HA -0.02 0.10 0.48 -0.75 4.35 4.15 1unnA1 LEU 30 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 1unnA1 LEU 30 HB3 -0.01 0.12 0.17 -0.04 1.64 1.88 1unnA1 LEU 30 HG -0.04 -0.11 0.03 -0.04 1.64 1.47 1unnA1 LEU 30 HD13 -0.03 -0.06 0.05 -0.04 0.93 0.85 1unnA1 LEU 30 HD23 -0.15 0.00 -0.11 -0.04 0.89 0.59 1unnA1 GLY 31 H 0.06 0.50 -0.33 -0.55 8.43 8.11 1unnA1 GLY 31 HA2 0.06 0.18 0.77 -0.51 4.01 4.51 1unnA1 GLY 31 HA3 0.06 -0.05 0.35 -0.51 4.01 3.87 1unnA1 ASN 32 H 0.15 0.50 -0.33 -0.55 8.53 8.31 1unnA1 ASN 32 HA 0.09 -0.01 0.88 -0.75 4.76 4.97 1unnA1 ASN 32 HB2 0.20 0.28 0.03 -0.04 2.88 3.35 1unnA1 ASN 32 HB3 0.09 -0.02 -0.20 -0.04 2.79 2.62 1unnA1 ASN 32 HD21 0.04 -0.02 -0.41 -0.04 7.03 6.60 1unnA1 ASN 32 HD22 0.06 -0.01 -0.38 -0.04 7.74 7.37 1unnA1 LEU 33 H 0.05 0.63 0.34 -0.55 8.37 8.84 1unnA1 LEU 33 HA -0.00 0.36 1.01 -0.75 4.35 4.97 1unnA1 LEU 33 HB2 0.06 -0.05 0.08 -0.04 1.64 1.69 1unnA1 LEU 33 HB3 0.01 0.02 -0.08 -0.04 1.64 1.56 1unnA1 LEU 33 HG 0.12 -0.13 -0.11 -0.04 1.64 1.47 1unnA1 LEU 33 HD13 0.17 0.00 -0.10 -0.04 0.93 0.96 1unnA1 LEU 33 HD23 0.09 0.03 -0.32 -0.04 0.89 0.66 1unnA1 LEU 34 H -0.67 0.61 0.36 -0.55 8.37 8.12 1unnA1 LEU 34 HA -0.41 0.22 1.05 -0.75 4.35 4.46 1unnA1 LEU 34 HB2 -1.64 -0.00 0.09 -0.04 1.64 0.05 1unnA1 LEU 34 HB3 -0.87 -0.01 0.19 -0.04 1.64 0.91 1unnA1 LEU 34 HG -0.22 -0.00 -0.42 -0.04 1.64 0.95 1unnA1 LEU 34 HD13 -0.16 0.05 -0.01 -0.04 0.93 0.76 1unnA1 LEU 34 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.62 1unnA1 LEU 35 H -0.14 0.70 0.44 -0.55 8.37 8.82 1unnA1 LEU 35 HA -0.09 0.41 1.10 -0.75 4.35 5.02 1unnA1 LEU 35 HB2 -0.03 -0.07 0.07 -0.04 1.64 1.57 1unnA1 LEU 35 HB3 0.02 -0.00 -0.07 -0.04 1.64 1.55 1unnA1 LEU 35 HG 0.03 0.03 -0.12 -0.04 1.64 1.54 1unnA1 LEU 35 HD13 -0.11 -0.05 -0.28 -0.04 0.93 0.45 1unnA1 LEU 35 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1unnA1 GLN 36 H -0.09 0.56 0.32 -0.55 8.47 8.71 1unnA1 GLN 36 HA -0.03 0.24 1.07 -0.75 4.36 4.89 1unnA1 GLN 36 HB2 -0.06 -0.07 0.02 -0.04 2.15 2.00 1unnA1 GLN 36 HB3 -0.04 0.02 0.03 -0.04 2.02 1.99 1unnA1 GLN 36 HG2 -0.07 0.02 -0.27 -0.04 2.40 2.04 1unnA1 GLN 36 HG3 -0.09 0.02 -0.43 -0.04 2.39 1.84 1unnA1 GLN 36 HE21 -0.04 -0.02 -0.13 -0.04 6.97 6.75 1unnA1 GLN 36 HE22 -0.07 0.03 -0.17 -0.04 7.69 7.44 1unnA1 VAL 37 H 0.01 0.68 0.38 -0.55 8.24 8.77 1unnA1 VAL 37 HA -0.07 0.24 0.92 -0.75 4.13 4.47 1unnA1 VAL 37 HB 0.08 -0.07 0.20 -0.04 2.12 2.29 1unnA1 VAL 37 HG13 0.09 0.00 -0.26 -0.04 0.97 0.76 1unnA1 VAL 37 HG23 0.12 0.00 -0.16 -0.04 0.95 0.88 1unnA1 ALA 38 H -0.05 0.75 0.24 -0.55 8.40 8.80 1unnA1 ALA 38 HA 0.01 0.02 0.57 -0.75 4.34 4.19 1unnA1 ALA 38 HB3 -0.02 0.01 0.00 -0.04 1.41 1.35 1unnA1 ASP 39 H 0.04 0.11 0.10 -0.55 8.40 8.10 1unnA1 ASP 39 HA 0.06 0.04 0.37 -0.75 4.63 4.35 1unnA1 ASP 39 HB2 0.00 -0.01 -0.05 -0.04 2.71 2.62 1unnA1 ASP 39 HB3 -0.02 0.28 -0.41 -0.04 2.70 2.51 1unnA1 GLY 40 H -0.01 0.08 0.18 -0.55 8.43 8.13 1unnA1 GLY 40 HA2 -0.32 0.22 0.78 -0.51 4.01 4.18 1unnA1 GLY 40 HA3 -0.08 -0.01 0.47 -0.51 4.01 3.89 1unnA1 THR 41 H -0.12 0.53 -0.43 -0.55 8.28 7.72 1unnA1 THR 41 HA -0.17 0.23 1.11 -0.75 4.39 4.80 1unnA1 THR 41 HB -0.09 0.05 0.05 -0.04 4.32 4.29 1unnA1 THR 41 HG23 -0.11 -0.00 -0.25 -0.04 1.22 0.81 1unnA1 LEU 42 H -0.21 0.67 0.27 -0.55 8.37 8.56 1unnA1 LEU 42 HA -0.21 0.25 0.91 -0.75 4.35 4.54 1unnA1 LEU 42 HB2 -0.56 -0.02 -0.01 -0.04 1.64 1.00 1unnA1 LEU 42 HB3 -0.34 0.03 0.13 -0.04 1.64 1.43 1unnA1 LEU 42 HG -0.27 -0.01 -0.46 -0.04 1.64 0.86 1unnA1 LEU 42 HD13 -0.43 0.02 -0.14 -0.04 0.93 0.34 1unnA1 LEU 42 HD23 -0.83 -0.01 -0.15 -0.04 0.89 -0.14 1unnA1 SER 43 H -0.13 0.76 0.34 -0.55 8.46 8.89 1unnA1 SER 43 HA -0.12 0.35 1.07 -0.75 4.49 5.03 1unnA1 SER 43 HB2 -0.08 -0.04 0.15 -0.04 3.95 3.93 1unnA1 SER 43 HB3 -0.08 0.01 0.03 -0.04 3.93 3.85 1unnA1 LEU 44 H -0.10 0.68 0.37 -0.55 8.37 8.78 1unnA1 LEU 44 HA -0.07 0.42 0.97 -0.75 4.35 4.92 1unnA1 LEU 44 HB2 -0.02 -0.06 0.10 -0.04 1.64 1.62 1unnA1 LEU 44 HB3 0.03 0.01 -0.01 -0.04 1.64 1.62 1unnA1 LEU 44 HG 0.07 -0.03 -0.13 -0.04 1.64 1.52 1unnA1 LEU 44 HD13 -0.02 0.05 -0.18 -0.04 0.93 0.73 1unnA1 LEU 44 HD23 -0.09 -0.02 -0.23 -0.04 0.89 0.50 1unnA1 THR 45 H -0.12 0.55 0.33 -0.55 8.28 8.49 1unnA1 THR 45 HA 0.04 0.43 1.34 -0.75 4.39 5.45 1unnA1 THR 45 HB -0.15 -0.11 0.10 -0.04 4.32 4.12 1unnA1 THR 45 HG23 0.22 0.00 -0.13 -0.04 1.22 1.27 1unnA1 GLY 46 H 0.14 0.61 0.52 -0.55 8.43 9.16 1unnA1 GLY 46 HA2 0.27 0.18 0.97 -0.51 4.01 4.92 1unnA1 GLY 46 HA3 0.14 0.37 0.40 -0.51 4.01 4.41 1unnA1 THR 47 H 0.19 0.40 0.32 -0.55 8.28 8.64 1unnA1 THR 47 HA 0.08 0.20 0.85 -0.75 4.39 4.77 1unnA1 THR 47 HB 0.09 0.06 -0.15 -0.04 4.32 4.28 1unnA1 THR 47 HG23 -0.36 0.03 -0.06 -0.04 1.22 0.79 1unnA1 ASP 48 H 0.01 0.33 0.34 -0.55 8.40 8.53 1unnA1 ASP 48 HA -0.01 0.24 0.74 -0.75 4.63 4.85 1unnA1 ASP 48 HB2 0.01 -0.00 0.26 -0.04 2.71 2.93 1unnA1 ASP 48 HB3 0.03 0.40 0.05 -0.04 2.70 3.13 1unnA1 LEU 49 H -0.06 0.16 0.08 -0.55 8.37 8.00 1unnA1 LEU 49 HA -0.08 0.04 0.30 -0.75 4.35 3.85 1unnA1 LEU 49 HB2 -0.04 0.36 0.27 -0.04 1.64 2.19 1unnA1 LEU 49 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 1unnA1 LEU 49 HG -0.09 -0.02 -0.22 -0.04 1.64 1.27 1unnA1 LEU 49 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 1unnA1 LEU 49 HD23 -0.11 0.00 -0.01 -0.04 0.89 0.73 1unnA1 GLU 50 H -0.01 0.20 -0.64 -0.55 8.60 7.60 1unnA1 GLU 50 HA -0.04 0.13 0.79 -0.75 4.29 4.42 1unnA1 GLU 50 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 1unnA1 GLU 50 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 1unnA1 GLU 50 HG2 -0.01 0.21 0.06 -0.04 2.34 2.57 1unnA1 GLU 50 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1unnA1 MET 51 H 0.00 -0.00 0.09 -0.55 8.47 8.01 1unnA1 MET 51 HA -0.12 0.23 0.96 -0.75 4.52 4.84 1unnA1 MET 51 HB2 -0.06 0.20 0.16 -0.04 2.15 2.41 1unnA1 MET 51 HB3 0.04 -0.05 -0.16 -0.04 2.03 1.82 1unnA1 MET 51 HG2 0.09 -0.18 -0.00 -0.04 2.63 2.49 1unnA1 MET 51 HG3 0.20 0.05 -0.31 -0.04 2.56 2.46 1unnA1 MET 51 HE3 0.09 -0.06 -0.25 -0.04 2.10 1.84 1unnA1 GLU 52 H -0.19 0.76 0.51 -0.55 8.60 9.13 1unnA1 GLU 52 HA 0.09 0.23 1.13 -0.75 4.29 4.98 1unnA1 GLU 52 HB2 0.11 0.16 0.19 -0.04 2.09 2.50 1unnA1 GLU 52 HB3 0.03 -0.11 -0.11 -0.04 1.99 1.76 1unnA1 GLU 52 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1unnA1 GLU 52 HG3 0.01 0.02 -0.10 -0.04 2.34 2.23 1unnA1 MET 53 H 0.15 0.64 0.47 -0.55 8.47 9.18 1unnA1 MET 53 HA 0.22 0.20 0.95 -0.75 4.52 5.13 1unnA1 MET 53 HB2 0.23 -0.01 0.09 -0.04 2.15 2.42 1unnA1 MET 53 HB3 0.15 -0.01 0.26 -0.04 2.03 2.39 1unnA1 MET 53 HG2 0.16 0.09 -0.45 -0.04 2.63 2.40 1unnA1 MET 53 HG3 0.20 0.01 -0.39 -0.04 2.56 2.34 1unnA1 MET 53 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 1unnA1 VAL 54 H 0.09 0.59 0.36 -0.55 8.24 8.73 1unnA1 VAL 54 HA 0.02 0.36 1.24 -0.75 4.13 5.00 1unnA1 VAL 54 HB -0.03 -0.03 0.17 -0.04 2.12 2.19 1unnA1 VAL 54 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1unnA1 VAL 54 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1unnA1 ALA 55 H -0.06 0.75 0.47 -0.55 8.40 9.01 1unnA1 ALA 55 HA -0.40 0.34 1.09 -0.75 4.34 4.62 1unnA1 ALA 55 HB3 -0.22 -0.02 0.09 -0.04 1.41 1.22 1unnA1 ARG 56 H -0.37 0.59 0.39 -0.55 8.46 8.52 1unnA1 ARG 56 HA -0.17 0.34 1.32 -0.75 4.34 5.09 1unnA1 ARG 56 HB2 -0.16 -0.03 0.12 -0.04 1.90 1.79 1unnA1 ARG 56 HB3 -0.13 -0.03 -0.05 -0.04 1.80 1.55 1unnA1 ARG 56 HG2 -0.12 0.06 -0.13 -0.04 1.67 1.44 1unnA1 ARG 56 HG3 -0.13 -0.00 -0.26 -0.04 1.67 1.23 1unnA1 ARG 56 HD2 -0.08 -0.01 -0.12 -0.04 3.22 2.97 1unnA1 ARG 56 HD3 -0.08 -0.01 -0.12 -0.04 3.22 2.96 1unnA1 VAL 57 H -0.17 0.85 0.35 -0.55 8.24 8.73 1unnA1 VAL 57 HA -0.14 0.10 0.98 -0.75 4.13 4.31 1unnA1 VAL 57 HB -0.18 -0.04 0.12 -0.04 2.12 1.97 1unnA1 VAL 57 HG13 -0.08 0.04 -0.07 -0.04 0.97 0.82 1unnA1 VAL 57 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 1unnA1 ALA 58 H -0.13 0.09 0.19 -0.55 8.40 8.00 1unnA1 ALA 58 HA -0.13 0.21 0.61 -0.75 4.34 4.28 1unnA1 ALA 58 HB3 -0.11 -0.01 0.07 -0.04 1.41 1.32 1unnA1 LEU 59 H -0.19 0.85 0.30 -0.55 8.37 8.78 1unnA1 LEU 59 HA -0.10 0.05 0.90 -0.75 4.35 4.45 1unnA1 LEU 59 HB2 -0.64 -0.01 0.04 -0.04 1.64 0.98 1unnA1 LEU 59 HB3 -0.22 0.09 0.01 -0.04 1.64 1.47 1unnA1 LEU 59 HG -0.25 -0.01 -0.21 -0.04 1.64 1.13 1unnA1 LEU 59 HD13 -0.24 0.01 -0.24 -0.04 0.93 0.43 1unnA1 LEU 59 HD23 -0.17 0.02 -0.18 -0.04 0.89 0.52 1unnA1 VAL 60 H -0.02 0.12 0.16 -0.55 8.24 7.95 1unnA1 VAL 60 HA 0.01 0.11 0.66 -0.75 4.13 4.16 1unnA1 VAL 60 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 1unnA1 VAL 60 HG13 0.02 0.01 0.04 -0.04 0.97 0.99 1unnA1 VAL 60 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 1unnA1 GLN 61 H 0.06 -0.02 0.10 -0.55 8.47 8.06 1unnA1 GLN 61 HA 0.09 0.12 0.68 -0.75 4.36 4.50 1unnA1 GLN 61 HB2 0.11 0.24 0.21 -0.04 2.15 2.67 1unnA1 GLN 61 HB3 0.10 0.05 0.10 -0.04 2.02 2.23 1unnA1 GLN 61 HG2 0.06 0.01 0.02 -0.04 2.40 2.45 1unnA1 GLN 61 HG3 0.07 -0.14 0.01 -0.04 2.39 2.29 1unnA1 GLN 61 HE21 0.08 -0.11 -0.20 -0.04 6.97 6.70 1unnA1 GLN 61 HE22 0.10 -0.06 0.05 -0.04 7.69 7.73 1unnA1 PRO 62 HA -0.01 0.05 0.34 -0.51 4.44 4.30 1unnA1 PRO 62 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1unnA1 PRO 62 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 1unnA1 PRO 62 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1unnA1 PRO 62 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1unnA1 PRO 62 HD2 0.07 0.05 0.20 -0.04 3.68 3.96 1unnA1 PRO 62 HD3 0.05 0.14 0.21 -0.04 3.65 4.01 1unnA1 HIS 63 H -0.39 0.23 0.23 -0.55 8.41 7.95 1unnA1 HIS 63 HA 0.08 0.17 0.69 -0.75 4.63 4.82 1unnA1 HIS 63 HB2 0.08 0.05 0.08 -0.04 3.26 3.43 1unnA1 HIS 63 HB3 0.11 -0.04 -0.01 -0.04 3.20 3.22 1unnA1 HIS 63 HD2 0.01 0.00 -0.12 -0.04 6.97 6.82 1unnA1 HIS 63 HE1 0.01 -0.01 -0.11 -0.04 7.75 7.60 1unnA1 GLU 64 H 0.14 0.58 0.38 -0.55 8.60 9.16 1unnA1 GLU 64 HA 0.01 0.14 0.73 -0.75 4.29 4.43 1unnA1 GLU 64 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 1unnA1 GLU 64 HB3 0.02 0.11 0.01 -0.04 1.99 2.10 1unnA1 GLU 64 HG2 -0.02 0.01 0.09 -0.04 2.34 2.39 1unnA1 GLU 64 HG3 -0.00 -0.06 -0.36 -0.04 2.34 1.87 1unnA1 PRO 65 HA 0.07 0.08 0.30 -0.51 4.44 4.38 1unnA1 PRO 65 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 1unnA1 PRO 65 HB3 0.04 -0.09 0.08 -0.04 2.02 2.01 1unnA1 PRO 65 HG2 0.02 0.05 0.10 -0.04 2.03 2.15 1unnA1 PRO 65 HG3 0.02 -0.01 0.09 -0.04 2.03 2.09 1unnA1 PRO 65 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1unnA1 PRO 65 HD3 0.03 0.13 0.15 -0.04 3.65 3.92 1unnA1 GLY 66 H 0.03 0.54 0.48 -0.55 8.43 8.93 1unnA1 GLY 66 HA2 0.01 -0.04 0.38 -0.51 4.01 3.85 1unnA1 GLY 66 HA3 0.02 0.25 0.79 -0.51 4.01 4.56 1unnA1 ALA 67 H 0.00 0.32 0.31 -0.55 8.40 8.49 1unnA1 ALA 67 HA -0.01 0.27 0.96 -0.75 4.34 4.81 1unnA1 ALA 67 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1unnA1 THR 68 H -0.05 0.72 0.47 -0.55 8.28 8.87 1unnA1 THR 68 HA -0.02 -0.07 0.63 -0.75 4.39 4.18 1unnA1 THR 68 HB -0.02 0.07 -0.34 -0.04 4.32 3.99 1unnA1 THR 68 HG23 -0.05 0.01 -0.24 -0.04 1.22 0.89 1unnA1 THR 69 H -0.02 0.43 0.30 -0.55 8.28 8.44 1unnA1 THR 69 HA -0.11 0.40 1.06 -0.75 4.39 4.99 1unnA1 THR 69 HB -0.03 0.07 -0.20 -0.04 4.32 4.12 1unnA1 THR 69 HG23 0.01 0.02 -0.31 -0.04 1.22 0.91 1unnA1 VAL 70 H -0.05 0.58 0.31 -0.55 8.24 8.53 1unnA1 VAL 70 HA -0.02 0.25 0.87 -0.75 4.13 4.48 1unnA1 VAL 70 HB -0.09 0.03 -0.01 -0.04 2.12 2.01 1unnA1 VAL 70 HG13 -0.14 0.02 -0.23 -0.04 0.97 0.58 1unnA1 VAL 70 HG23 -0.30 -0.00 -0.19 -0.04 0.95 0.43 1unnA1 PRO 71 HA 0.07 0.21 0.45 -0.51 4.44 4.66 1unnA1 PRO 71 HB2 0.08 -0.16 0.11 -0.04 2.28 2.27 1unnA1 PRO 71 HB3 0.06 0.08 0.10 -0.04 2.02 2.23 1unnA1 PRO 71 HG2 0.05 -0.03 0.12 -0.04 2.03 2.13 1unnA1 PRO 71 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 1unnA1 PRO 71 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1unnA1 PRO 71 HD3 0.02 0.30 0.15 -0.04 3.65 4.08 1unnA1 ALA 72 H 0.10 0.81 0.50 -0.55 8.40 9.26 1unnA1 ALA 72 HA 0.18 0.05 0.29 -0.75 4.34 4.11 1unnA1 ALA 72 HB3 0.10 0.03 -0.02 -0.04 1.41 1.48 1unnA1 ARG 73 H 0.10 0.19 0.02 -0.55 8.46 8.22 1unnA1 ARG 73 HA 0.16 0.12 0.07 -0.75 4.34 3.94 1unnA1 ARG 73 HB2 0.07 0.07 0.11 -0.04 1.90 2.10 1unnA1 ARG 73 HB3 0.09 0.01 -0.08 -0.04 1.80 1.77 1unnA1 ARG 73 HG2 0.05 0.05 -0.02 -0.04 1.67 1.71 1unnA1 ARG 73 HG3 0.06 0.04 -0.01 -0.04 1.67 1.72 1unnA1 ARG 73 HD2 0.13 -0.01 -0.05 -0.04 3.22 3.25 1unnA1 ARG 73 HD3 0.29 -0.09 0.05 -0.04 3.22 3.42 1unnA1 LYS 74 H 0.11 0.09 -0.20 -0.55 8.42 7.87 1unnA1 LYS 74 HA 0.06 0.06 0.46 -0.75 4.32 4.14 1unnA1 LYS 74 HB2 0.09 0.05 0.05 -0.04 1.87 2.03 1unnA1 LYS 74 HB3 0.08 0.03 -0.07 -0.04 1.79 1.79 1unnA1 LYS 74 HG2 0.06 0.02 0.03 -0.04 1.46 1.52 1unnA1 LYS 74 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 1unnA1 LYS 74 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 1unnA1 LYS 74 HD3 0.06 0.01 0.03 -0.04 1.68 1.75 1unnA1 LYS 74 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 1unnA1 LYS 74 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1unnA1 PHE 75 H 0.24 0.50 -0.29 -0.55 8.34 8.25 1unnA1 PHE 75 HA -0.03 0.02 0.30 -0.75 4.62 4.15 1unnA1 PHE 75 HB2 0.04 0.02 -0.03 -0.04 3.15 3.14 1unnA1 PHE 75 HB3 0.07 0.11 0.03 -0.04 3.06 3.22 1unnA1 PHE 75 HD2 0.03 0.00 -0.10 -0.04 7.28 7.17 1unnA1 PHE 75 HE2 0.07 -0.00 -0.14 -0.04 7.38 7.27 1unnA1 PHE 75 HZ 0.23 0.00 -0.15 -0.04 7.32 7.36 1unnA1 PHE 76 H 0.24 0.64 -0.11 -0.55 8.34 8.55 1unnA1 PHE 76 HA -0.24 0.02 0.47 -0.75 4.62 4.12 1unnA1 PHE 76 HB2 -0.02 0.04 0.01 -0.04 3.15 3.14 1unnA1 PHE 76 HB3 -0.01 0.05 0.09 -0.04 3.06 3.15 1unnA1 PHE 76 HD2 -0.05 0.01 -0.11 -0.04 7.28 7.09 1unnA1 PHE 76 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.21 1unnA1 PHE 76 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.16 1unnA1 ASP 77 H 0.03 0.66 -0.13 -0.55 8.40 8.41 1unnA1 ASP 77 HA -0.37 0.02 0.31 -0.75 4.63 3.84 1unnA1 ASP 77 HB2 -0.03 0.06 0.12 -0.04 2.71 2.82 1unnA1 ASP 77 HB3 -0.08 -0.04 -0.08 -0.04 2.70 2.47 1unnA1 ILE 78 H -0.19 0.60 -0.22 -0.55 8.25 7.90 1unnA1 ILE 78 HA -0.39 0.04 0.60 -0.75 4.18 3.67 1unnA1 ILE 78 HB -0.23 0.13 0.09 -0.04 1.89 1.83 1unnA1 ILE 78 HG12 -0.78 -0.05 -0.02 -0.04 1.49 0.59 1unnA1 ILE 78 HG13 -0.22 0.11 0.05 -0.04 1.21 1.11 1unnA1 ILE 78 HG23 -0.86 -0.02 -0.23 -0.04 0.93 -0.22 1unnA1 ILE 78 HD13 -0.10 -0.03 -0.13 -0.04 0.88 0.57 1unnA1 CYS 79 H -0.42 0.52 -0.20 -0.55 8.50 7.86 1unnA1 CYS 79 HA -0.24 0.01 0.23 -0.75 4.58 3.83 1unnA1 CYS 79 HB2 -0.44 0.12 0.10 -0.04 2.97 2.71 1unnA1 CYS 79 HB3 -0.26 -0.08 -0.03 -0.04 2.97 2.56 1unnA1 ARG 80 H -0.55 0.52 -0.23 -0.55 8.46 7.64 1unnA1 ARG 80 HA -0.29 -0.02 0.34 -0.75 4.34 3.62 1unnA1 ARG 80 HB2 -0.97 -0.06 0.03 -0.04 1.90 0.85 1unnA1 ARG 80 HB3 -0.70 0.04 0.10 -0.04 1.80 1.20 1unnA1 ARG 80 HG2 -0.19 0.04 -0.24 -0.04 1.67 1.24 1unnA1 ARG 80 HG3 -0.17 -0.05 0.02 -0.04 1.67 1.42 1unnA1 ARG 80 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1unnA1 ARG 80 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1unnA1 GLY 81 H -0.25 0.36 -0.46 -0.55 8.43 7.53 1unnA1 GLY 81 HA2 -0.10 -0.04 0.32 -0.51 4.01 3.68 1unnA1 GLY 81 HA3 -0.12 -0.02 0.27 -0.51 4.01 3.64 1unnA1 LEU 82 H -0.15 0.26 -0.49 -0.55 8.37 7.44 1unnA1 LEU 82 HA -0.02 0.02 0.56 -0.75 4.35 4.16 1unnA1 LEU 82 HB2 -0.09 0.11 0.01 -0.04 1.64 1.64 1unnA1 LEU 82 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.46 1unnA1 LEU 82 HG -0.10 0.18 -0.05 -0.04 1.64 1.63 1unnA1 LEU 82 HD13 -0.04 -0.04 -0.18 -0.04 0.93 0.62 1unnA1 LEU 82 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.88 1unnA1 PRO 83 HA -0.02 0.05 0.30 -0.51 4.44 4.26 1unnA1 PRO 83 HB2 -0.01 0.11 0.02 -0.04 2.28 2.35 1unnA1 PRO 83 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1unnA1 PRO 83 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 1unnA1 PRO 83 HG3 0.00 0.00 0.06 -0.04 2.03 2.05 1unnA1 PRO 83 HD2 0.00 0.04 0.15 -0.04 3.68 3.83 1unnA1 PRO 83 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1unnA1 GLU 84 H -0.03 0.09 0.16 -0.55 8.60 8.28 1unnA1 GLU 84 HA -0.04 0.07 0.53 -0.75 4.29 4.10 1unnA1 GLU 84 HB2 -0.03 0.07 0.16 -0.04 2.09 2.25 1unnA1 GLU 84 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.03 1unnA1 GLU 84 HG2 -0.02 0.00 -0.00 -0.04 2.34 2.28 1unnA1 GLU 84 HG3 -0.03 -0.09 0.06 -0.04 2.34 2.23 1unnA1 GLY 85 H -0.05 0.06 0.23 -0.55 8.43 8.12 1unnA1 GLY 85 HA2 -0.05 -0.08 0.38 -0.51 4.01 3.75 1unnA1 GLY 85 HA3 -0.02 0.10 0.48 -0.51 4.01 4.06 1unnA1 ALA 86 H -0.03 0.51 -0.17 -0.55 8.40 8.16 1unnA1 ALA 86 HA -0.00 0.02 0.40 -0.75 4.34 4.00 1unnA1 ALA 86 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 1unnA1 GLU 87 H 0.01 0.13 0.22 -0.55 8.60 8.41 1unnA1 GLU 87 HA 0.03 0.04 0.62 -0.75 4.29 4.23 1unnA1 GLU 87 HB2 0.02 -0.05 0.18 -0.04 2.09 2.21 1unnA1 GLU 87 HB3 0.04 0.04 -0.10 -0.04 1.99 1.92 1unnA1 GLU 87 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 1unnA1 GLU 87 HG3 0.03 0.01 0.01 -0.04 2.34 2.34 1unnA1 ILE 88 H 0.06 0.67 0.19 -0.55 8.25 8.62 1unnA1 ILE 88 HA 0.04 0.19 0.72 -0.75 4.18 4.37 1unnA1 ILE 88 HB 0.09 0.09 0.15 -0.04 1.89 2.18 1unnA1 ILE 88 HG12 0.00 0.02 -0.27 -0.04 1.49 1.20 1unnA1 ILE 88 HG13 0.01 -0.03 -0.31 -0.04 1.21 0.84 1unnA1 ILE 88 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.75 1unnA1 ILE 88 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.71 1unnA1 ALA 89 H 0.02 0.86 0.41 -0.55 8.40 9.14 1unnA1 ALA 89 HA -0.06 0.16 1.03 -0.75 4.34 4.72 1unnA1 ALA 89 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1unnA1 VAL 90 H -0.39 0.82 0.44 -0.55 8.24 8.56 1unnA1 VAL 90 HA -0.20 0.39 1.13 -0.75 4.13 4.69 1unnA1 VAL 90 HB -1.79 -0.06 0.07 -0.04 2.12 0.31 1unnA1 VAL 90 HG13 -0.32 0.01 -0.24 -0.04 0.97 0.38 1unnA1 VAL 90 HG23 -0.16 -0.01 -0.25 -0.04 0.95 0.49 1unnA1 GLN 91 H -0.12 0.55 0.32 -0.55 8.47 8.68 1unnA1 GLN 91 HA -0.09 0.33 0.76 -0.75 4.36 4.61 1unnA1 GLN 91 HB2 -0.04 0.11 0.14 -0.04 2.15 2.32 1unnA1 GLN 91 HB3 -0.07 -0.03 -0.10 -0.04 2.02 1.78 1unnA1 GLN 91 HG2 -0.05 -0.07 -0.05 -0.04 2.40 2.20 1unnA1 GLN 91 HG3 -0.04 0.02 -0.20 -0.04 2.39 2.14 1unnA1 GLN 91 HE21 -0.02 -0.06 -0.07 -0.04 6.97 6.79 1unnA1 GLN 91 HE22 -0.02 0.09 -0.11 -0.04 7.69 7.61 1unnA1 LEU 92 H -0.03 0.73 0.27 -0.55 8.37 8.79 1unnA1 LEU 92 HA -0.04 0.07 0.81 -0.75 4.35 4.43 1unnA1 LEU 92 HB2 -0.02 -0.07 0.03 -0.04 1.64 1.55 1unnA1 LEU 92 HB3 -0.01 0.07 0.14 -0.04 1.64 1.80 1unnA1 LEU 92 HG -0.01 0.02 -0.25 -0.04 1.64 1.35 1unnA1 LEU 92 HD13 -0.02 0.02 -0.21 -0.04 0.93 0.68 1unnA1 LEU 92 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1unnA1 GLU 93 H -0.02 0.83 0.16 -0.55 8.60 9.03 1unnA1 GLU 93 HA -0.01 0.02 0.86 -0.75 4.29 4.41 1unnA1 GLU 93 HB2 -0.02 0.01 -0.27 -0.04 2.09 1.78 1unnA1 GLU 93 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 1unnA1 GLU 93 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.19 1unnA1 GLU 93 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.18 1unnA1 GLY 94 H -0.01 0.10 0.06 -0.55 8.43 8.04 1unnA1 GLY 94 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 1unnA1 GLY 94 HA3 -0.00 -0.05 0.45 -0.51 4.01 3.90 1unnA1 GLU 95 H -0.00 0.02 0.20 -0.55 8.60 8.27 1unnA1 GLU 95 HA -0.00 0.05 0.40 -0.75 4.29 3.98 1unnA1 GLU 95 HB2 0.00 0.00 0.15 -0.04 2.09 2.21 1unnA1 GLU 95 HB3 0.00 -0.05 0.20 -0.04 1.99 2.11 1unnA1 GLU 95 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1unnA1 GLU 95 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 1unnA1 ARG 96 H 0.00 -0.18 0.16 -0.55 8.46 7.89 1unnA1 ARG 96 HA -0.01 0.05 0.70 -0.75 4.34 4.32 1unnA1 ARG 96 HB2 -0.00 0.20 -0.21 -0.04 1.90 1.84 1unnA1 ARG 96 HB3 -0.00 -0.09 -0.25 -0.04 1.80 1.42 1unnA1 ARG 96 HG2 0.00 -0.16 -0.30 -0.04 1.67 1.17 1unnA1 ARG 96 HG3 0.00 -0.03 -0.19 -0.04 1.67 1.41 1unnA1 ARG 96 HD2 0.01 0.02 -0.46 -0.04 3.22 2.76 1unnA1 ARG 96 HD3 0.01 0.04 -0.15 -0.04 3.22 3.08 1unnA1 MET 97 H -0.02 0.57 0.26 -0.55 8.47 8.74 1unnA1 MET 97 HA -0.05 0.17 0.81 -0.75 4.52 4.70 1unnA1 MET 97 HB2 -0.08 -0.02 -0.16 -0.04 2.15 1.85 1unnA1 MET 97 HB3 -0.10 -0.07 0.05 -0.04 2.03 1.87 1unnA1 MET 97 HG2 -0.14 0.08 -0.33 -0.04 2.63 2.20 1unnA1 MET 97 HG3 -0.11 0.02 -0.26 -0.04 2.56 2.17 1unnA1 MET 97 HE3 -0.08 -0.00 -0.24 -0.04 2.10 1.74 1unnA1 LEU 98 H -0.04 0.70 0.40 -0.55 8.37 8.88 1unnA1 LEU 98 HA 0.02 0.23 0.95 -0.75 4.35 4.80 1unnA1 LEU 98 HB2 -0.03 0.12 0.25 -0.04 1.64 1.94 1unnA1 LEU 98 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1unnA1 LEU 98 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 1unnA1 LEU 98 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 1unnA1 LEU 98 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1unnA1 VAL 99 H 0.12 0.64 0.40 -0.55 8.24 8.85 1unnA1 VAL 99 HA 0.04 0.33 1.01 -0.75 4.13 4.75 1unnA1 VAL 99 HB 0.29 -0.09 0.09 -0.04 2.12 2.36 1unnA1 VAL 99 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.89 1unnA1 VAL 99 HG23 0.12 0.01 -0.30 -0.04 0.95 0.74 1unnA1 ARG 100 H 0.04 0.71 0.36 -0.55 8.46 9.02 1unnA1 ARG 100 HA 0.09 0.29 1.13 -0.75 4.34 5.09 1unnA1 ARG 100 HB2 0.01 -0.05 0.03 -0.04 1.90 1.84 1unnA1 ARG 100 HB3 0.01 0.05 0.03 -0.04 1.80 1.85 1unnA1 ARG 100 HG2 0.01 0.06 -0.20 -0.04 1.67 1.49 1unnA1 ARG 100 HG3 0.01 -0.03 -0.43 -0.04 1.67 1.17 1unnA1 ARG 100 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.09 1unnA1 ARG 100 HD3 -0.02 -0.02 -0.10 -0.04 3.22 3.03 1unnA1 SER 101 H 0.07 0.68 0.19 -0.55 8.46 8.85 1unnA1 SER 101 HA 0.04 0.09 0.68 -0.75 4.49 4.54 1unnA1 SER 101 HB2 0.06 0.07 -0.04 -0.04 3.95 4.00 1unnA1 SER 101 HB3 0.09 -0.04 -0.03 -0.04 3.93 3.91 1unnA1 GLY 102 H 0.02 0.14 0.18 -0.55 8.43 8.23 1unnA1 GLY 102 HA2 0.01 0.04 0.40 -0.51 4.01 3.94 1unnA1 GLY 102 HA3 0.02 0.00 0.39 -0.51 4.01 3.91 1unnA1 ARG 103 H 0.01 0.11 0.22 -0.55 8.46 8.23 1unnA1 ARG 103 HA -0.02 0.15 0.63 -0.75 4.34 4.35 1unnA1 ARG 103 HB2 -0.01 0.02 0.14 -0.04 1.90 2.00 1unnA1 ARG 103 HB3 -0.02 0.01 0.18 -0.04 1.80 1.93 1unnA1 ARG 103 HG2 -0.00 -0.05 -0.05 -0.04 1.67 1.52 1unnA1 ARG 103 HG3 -0.00 0.00 0.05 -0.04 1.67 1.68 1unnA1 ARG 103 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1unnA1 ARG 103 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1unnA1 SER 104 H 0.02 0.81 -0.02 -0.55 8.46 8.72 1unnA1 SER 104 HA -0.12 0.15 1.01 -0.75 4.49 4.78 1unnA1 SER 104 HB2 0.20 0.02 0.12 -0.04 3.95 4.24 1unnA1 SER 104 HB3 0.17 0.01 0.02 -0.04 3.93 4.08 1unnA1 ARG 105 H -0.52 0.24 0.20 -0.55 8.46 7.83 1unnA1 ARG 105 HA -0.13 0.28 1.11 -0.75 4.34 4.84 1unnA1 ARG 105 HB2 -0.22 -0.05 0.01 -0.04 1.90 1.60 1unnA1 ARG 105 HB3 -0.12 0.02 -0.07 -0.04 1.80 1.58 1unnA1 ARG 105 HG2 -0.12 -0.06 -0.52 -0.04 1.67 0.92 1unnA1 ARG 105 HG3 -0.09 -0.03 -0.12 -0.04 1.67 1.39 1unnA1 ARG 105 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.03 1unnA1 ARG 105 HD3 -0.05 0.09 -0.07 -0.04 3.22 3.15 1unnA1 PHE 106 H 0.07 0.67 0.41 -0.55 8.34 8.93 1unnA1 PHE 106 HA 0.01 0.13 0.98 -0.75 4.62 4.99 1unnA1 PHE 106 HB2 0.04 -0.00 0.03 -0.04 3.15 3.18 1unnA1 PHE 106 HB3 0.04 -0.01 -0.05 -0.04 3.06 3.00 1unnA1 PHE 106 HD2 0.02 0.11 -0.11 -0.04 7.28 7.26 1unnA1 PHE 106 HE2 0.00 0.00 -0.15 -0.04 7.38 7.19 1unnA1 PHE 106 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1unnA1 SER 107 H 0.09 0.21 0.17 -0.55 8.46 8.38 1unnA1 SER 107 HA 0.05 0.31 0.83 -0.75 4.49 4.93 1unnA1 SER 107 HB2 0.01 0.01 -0.11 -0.04 3.95 3.82 1unnA1 SER 107 HB3 0.02 -0.05 0.10 -0.04 3.93 3.96 1unnA1 LEU 108 H 0.03 0.76 0.28 -0.55 8.37 8.89 1unnA1 LEU 108 HA 0.05 0.10 0.89 -0.75 4.35 4.64 1unnA1 LEU 108 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 1unnA1 LEU 108 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 1unnA1 LEU 108 HG 0.10 -0.02 -0.21 -0.04 1.64 1.47 1unnA1 LEU 108 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 1unnA1 LEU 108 HD23 0.09 0.01 -0.12 -0.04 0.89 0.84 1unnA1 SER 109 H 0.03 0.09 0.23 -0.55 8.46 8.26 1unnA1 SER 109 HA 0.01 -0.04 0.56 -0.75 4.49 4.27 1unnA1 SER 109 HB2 0.02 0.06 0.17 -0.04 3.95 4.16 1unnA1 SER 109 HB3 0.02 0.01 0.19 -0.04 3.93 4.11 1unnA1 THR 110 H 0.01 -0.01 0.33 -0.55 8.28 8.06 1unnA1 THR 110 HA -0.01 0.40 0.95 -0.75 4.39 4.99 1unnA1 THR 110 HB -0.01 0.07 0.15 -0.04 4.32 4.48 1unnA1 THR 110 HG23 -0.03 0.01 -0.23 -0.04 1.22 0.93 1unnA1 LEU 111 H 0.02 0.48 0.17 -0.55 8.37 8.49 1unnA1 LEU 111 HA 0.03 0.13 0.44 -0.75 4.35 4.19 1unnA1 LEU 111 HB2 0.07 -0.02 -0.06 -0.04 1.64 1.59 1unnA1 LEU 111 HB3 0.05 0.07 -0.00 -0.04 1.64 1.72 1unnA1 LEU 111 HG 0.03 -0.01 -0.37 -0.04 1.64 1.26 1unnA1 LEU 111 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.74 1unnA1 LEU 111 HD23 0.03 0.01 0.08 -0.04 0.89 0.97 1unnA1 PRO 112 HA 0.02 0.04 0.29 -0.51 4.44 4.27 1unnA1 PRO 112 HB2 0.03 0.15 -0.17 -0.04 2.28 2.25 1unnA1 PRO 112 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1unnA1 PRO 112 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 1unnA1 PRO 112 HG3 0.02 0.03 0.02 -0.04 2.03 2.06 1unnA1 PRO 112 HD2 0.03 0.12 0.08 -0.04 3.68 3.87 1unnA1 PRO 112 HD3 0.02 0.12 0.14 -0.04 3.65 3.89 1unnA1 ALA 113 H 0.01 0.18 0.10 -0.55 8.40 8.14 1unnA1 ALA 113 HA 0.02 0.10 0.25 -0.75 4.34 3.96 1unnA1 ALA 113 HB3 -0.01 -0.00 -0.12 -0.04 1.41 1.24 1unnA1 ALA 114 H 0.03 0.09 -0.06 -0.55 8.40 7.90 1unnA1 ALA 114 HA 0.04 0.04 0.36 -0.75 4.34 4.03 1unnA1 ALA 114 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1unnA1 ASP 115 H 0.08 0.22 0.36 -0.55 8.40 8.52 1unnA1 ASP 115 HA 0.04 -0.07 0.39 -0.75 4.63 4.23 1unnA1 ASP 115 HB2 0.06 0.11 -0.97 -0.04 2.71 1.87 1unnA1 ASP 115 HB3 0.07 -0.07 -0.26 -0.04 2.70 2.40 1unnA1 PHE 116 H 0.20 0.93 0.35 -0.55 8.34 9.27 1unnA1 PHE 116 HA 0.01 0.08 0.61 -0.75 4.62 4.56 1unnA1 PHE 116 HB2 0.01 0.03 0.12 -0.04 3.15 3.27 1unnA1 PHE 116 HB3 0.01 -0.09 -0.02 -0.04 3.06 2.92 1unnA1 PHE 116 HD2 0.01 -0.04 -0.15 -0.04 7.28 7.05 1unnA1 PHE 116 HE2 0.02 0.11 -0.10 -0.04 7.38 7.37 1unnA1 PHE 116 HZ 0.02 -0.03 0.03 -0.04 7.32 7.31 1unnA1 PRO 117 HA -0.07 0.04 0.46 -0.51 4.44 4.36 1unnA1 PRO 117 HB2 -0.25 -0.05 0.01 -0.04 2.28 1.95 1unnA1 PRO 117 HB3 -0.13 0.03 0.02 -0.04 2.02 1.90 1unnA1 PRO 117 HG2 -0.30 -0.01 0.02 -0.04 2.03 1.69 1unnA1 PRO 117 HG3 -0.18 0.09 0.03 -0.04 2.03 1.93 1unnA1 PRO 117 HD2 -1.38 0.09 0.13 -0.04 3.68 2.48 1unnA1 PRO 117 HD3 -0.47 0.17 0.23 -0.04 3.65 3.53 1unnA1 ASN 118 H 0.01 0.16 0.11 -0.55 8.53 8.26 1unnA1 ASN 118 HA 0.06 0.20 0.84 -0.75 4.76 5.11 1unnA1 ASN 118 HB2 0.05 0.01 -0.16 -0.04 2.88 2.74 1unnA1 ASN 118 HB3 0.08 0.06 -0.06 -0.04 2.79 2.82 1unnA1 ASN 118 HD21 0.03 -0.01 -0.01 -0.04 7.03 6.99 1unnA1 ASN 118 HD22 0.04 0.02 -0.06 -0.04 7.74 7.70 1unnA1 LEU 119 H 0.03 0.20 -0.10 -0.55 8.37 7.96 1unnA1 LEU 119 HA 0.02 0.09 0.51 -0.75 4.35 4.22 1unnA1 LEU 119 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 1unnA1 LEU 119 HB3 0.11 0.02 0.05 -0.04 1.64 1.77 1unnA1 LEU 119 HG -0.03 0.07 -0.08 -0.04 1.64 1.55 1unnA1 LEU 119 HD13 -0.03 -0.02 -0.33 -0.04 0.93 0.51 1unnA1 LEU 119 HD23 -0.09 0.03 -0.22 -0.04 0.89 0.56 1unnA1 ASP 120 H 0.06 0.41 0.10 -0.55 8.40 8.42 1unnA1 ASP 120 HA 0.07 -0.05 0.08 -0.75 4.63 3.98 1unnA1 ASP 120 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 1unnA1 ASP 120 HB3 0.06 0.00 0.07 -0.04 2.70 2.79 1unnA1 ASP 121 H 0.05 0.02 0.08 -0.55 8.40 8.00 1unnA1 ASP 121 HA 0.12 0.24 -0.13 -0.75 4.63 4.11 1unnA1 ASP 121 HB2 -0.09 -0.03 0.07 -0.04 2.71 2.61 1unnA1 ASP 121 HB3 -0.32 -0.05 0.10 -0.04 2.70 2.40 1unnA1 TRP 122 H -0.56 0.29 0.18 -0.55 7.97 7.33 1unnA1 TRP 122 HA -0.01 0.13 0.71 -0.75 4.62 4.71 1unnA1 TRP 122 HB2 -0.01 -0.20 0.00 -0.04 3.23 2.98 1unnA1 TRP 122 HB3 -0.01 0.20 -0.29 -0.04 3.23 3.09 1unnA1 TRP 122 HD1 -0.03 0.53 -0.14 -0.04 7.22 7.55 1unnA1 TRP 122 HE1 -0.06 0.12 -0.18 -0.04 10.20 10.05 1unnA1 TRP 122 HE3 -0.02 -0.03 -0.53 -0.04 7.59 6.97 1unnA1 TRP 122 HZ2 -0.08 0.08 -0.23 -0.04 7.44 7.17 1unnA1 TRP 122 HZ3 -0.04 -0.05 -0.46 -0.04 7.13 6.54 1unnA1 TRP 122 HH2 -0.05 0.06 -0.29 -0.04 7.19 6.87 1unnA1 GLN 123 H 0.40 0.13 0.09 -0.55 8.47 8.55 1unnA1 GLN 123 HA -0.01 0.18 0.91 -0.75 4.36 4.68 1unnA1 GLN 123 HB2 0.08 0.11 0.02 -0.04 2.15 2.32 1unnA1 GLN 123 HB3 0.03 0.05 -0.03 -0.04 2.02 2.02 1unnA1 GLN 123 HG2 0.15 -0.09 0.12 -0.04 2.40 2.54 1unnA1 GLN 123 HG3 0.07 0.05 0.02 -0.04 2.39 2.49 1unnA1 GLN 123 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1unnA1 GLN 123 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 1unnA1 SER 124 H -0.02 0.15 0.08 -0.55 8.46 8.12 1unnA1 SER 124 HA 0.29 0.05 0.14 -0.75 4.49 4.22 1unnA1 SER 124 HB2 0.05 -0.01 -0.01 -0.04 3.95 3.93 1unnA1 SER 124 HB3 -0.00 0.01 -0.00 -0.04 3.93 3.89 1unnA1 GLU 125 H 0.06 0.88 0.51 -0.55 8.60 9.50 1unnA1 GLU 125 HA 0.06 0.11 0.82 -0.75 4.29 4.53 1unnA1 GLU 125 HB2 -0.00 0.17 0.10 -0.04 2.09 2.32 1unnA1 GLU 125 HB3 0.10 -0.04 0.03 -0.04 1.99 2.03 1unnA1 GLU 125 HG2 0.10 -0.04 0.02 -0.04 2.34 2.39 1unnA1 GLU 125 HG3 0.11 0.10 -0.11 -0.04 2.34 2.40 1unnA1 VAL 126 H 0.01 0.12 0.32 -0.55 8.24 8.14 1unnA1 VAL 126 HA 0.06 0.17 0.80 -0.75 4.13 4.41 1unnA1 VAL 126 HB 0.04 -0.11 0.02 -0.04 2.12 2.03 1unnA1 VAL 126 HG13 0.20 0.03 -0.05 -0.04 0.97 1.10 1unnA1 VAL 126 HG23 -0.30 0.05 -0.20 -0.04 0.95 0.46 1unnA1 GLU 127 H 0.10 0.37 0.22 -0.55 8.60 8.73 1unnA1 GLU 127 HA -0.11 0.37 1.05 -0.75 4.29 4.85 1unnA1 GLU 127 HB2 0.00 -0.06 -0.03 -0.04 2.09 1.96 1unnA1 GLU 127 HB3 -0.02 0.01 -0.02 -0.04 1.99 1.92 1unnA1 GLU 127 HG2 -0.10 0.12 0.14 -0.04 2.34 2.46 1unnA1 GLU 127 HG3 -0.05 -0.07 -0.07 -0.04 2.34 2.11 1unnA1 PHE 128 H -0.40 0.58 0.40 -0.55 8.34 8.36 1unnA1 PHE 128 HA -0.01 0.05 0.36 -0.75 4.62 4.27 1unnA1 PHE 128 HB2 0.01 0.04 0.10 -0.04 3.15 3.26 1unnA1 PHE 128 HB3 0.00 0.16 0.10 -0.04 3.06 3.28 1unnA1 PHE 128 HD2 0.01 0.04 -0.46 -0.04 7.28 6.82 1unnA1 PHE 128 HE2 0.02 -0.01 -0.21 -0.04 7.38 7.14 1unnA1 PHE 128 HZ 0.04 -0.01 -0.17 -0.04 7.32 7.13 1unnA1 THR 129 H 0.18 0.24 0.24 -0.55 8.28 8.40 1unnA1 THR 129 HA 0.01 0.42 1.24 -0.75 4.39 5.31 1unnA1 THR 129 HB 0.03 0.01 0.02 -0.04 4.32 4.35 1unnA1 THR 129 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.04 1unnA1 LEU 130 H 0.08 0.60 0.43 -0.55 8.37 8.93 1unnA1 LEU 130 HA 0.08 0.18 0.62 -0.75 4.35 4.49 1unnA1 LEU 130 HB2 0.09 0.02 0.18 -0.04 1.64 1.89 1unnA1 LEU 130 HB3 0.18 0.08 -0.08 -0.04 1.64 1.78 1unnA1 LEU 130 HG 0.11 0.10 -0.25 -0.04 1.64 1.56 1unnA1 LEU 130 HD13 0.17 -0.01 -0.15 -0.04 0.93 0.90 1unnA1 LEU 130 HD23 0.20 0.01 -0.12 -0.04 0.89 0.94 1unnA1 PRO 131 HA 0.03 0.13 0.68 -0.51 4.44 4.77 1unnA1 PRO 131 HB2 0.03 -0.19 0.10 -0.04 2.28 2.18 1unnA1 PRO 131 HB3 0.03 0.12 0.16 -0.04 2.02 2.29 1unnA1 PRO 131 HG2 0.03 0.08 0.13 -0.04 2.03 2.22 1unnA1 PRO 131 HG3 0.03 0.09 0.13 -0.04 2.03 2.24 1unnA1 PRO 131 HD2 0.05 0.14 0.28 -0.04 3.68 4.10 1unnA1 PRO 131 HD3 0.05 0.22 0.23 -0.04 3.65 4.11 1unnA1 GLN 132 H 0.03 0.35 0.26 -0.55 8.47 8.56 1unnA1 GLN 132 HA 0.03 0.07 0.45 -0.75 4.36 4.16 1unnA1 GLN 132 HB2 0.01 0.18 0.13 -0.04 2.15 2.43 1unnA1 GLN 132 HB3 0.00 -0.06 -0.00 -0.04 2.02 1.92 1unnA1 GLN 132 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1unnA1 GLN 132 HG3 0.02 0.19 0.13 -0.04 2.39 2.68 1unnA1 GLN 132 HE21 -0.00 -0.22 0.03 -0.04 6.97 6.73 1unnA1 GLN 132 HE22 0.01 0.52 0.08 -0.04 7.69 8.26 1unnA1 ALA 133 H 0.02 0.18 -0.11 -0.55 8.40 7.94 1unnA1 ALA 133 HA 0.02 0.10 0.34 -0.75 4.34 4.04 1unnA1 ALA 133 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1unnA1 THR 134 H 0.03 0.19 -0.47 -0.55 8.28 7.48 1unnA1 THR 134 HA 0.03 0.07 0.56 -0.75 4.39 4.29 1unnA1 THR 134 HB 0.05 0.18 0.11 -0.04 4.32 4.63 1unnA1 THR 134 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1unnA1 MET 135 H 0.06 0.42 -0.10 -0.55 8.47 8.30 1unnA1 MET 135 HA 0.11 0.03 0.36 -0.75 4.52 4.27 1unnA1 MET 135 HB2 0.11 0.00 0.00 -0.04 2.15 2.23 1unnA1 MET 135 HB3 0.06 0.11 0.06 -0.04 2.03 2.22 1unnA1 MET 135 HG2 0.09 0.02 -0.13 -0.04 2.63 2.56 1unnA1 MET 135 HG3 0.11 0.00 -0.30 -0.04 2.56 2.33 1unnA1 MET 135 HE3 0.18 0.00 -0.13 -0.04 2.10 2.11 1unnA1 LYS 136 H 0.04 0.56 -0.22 -0.55 8.42 8.24 1unnA1 LYS 136 HA 0.03 0.03 0.32 -0.75 4.32 3.95 1unnA1 LYS 136 HB2 0.01 0.07 0.01 -0.04 1.87 1.93 1unnA1 LYS 136 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 1unnA1 LYS 136 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.28 1unnA1 LYS 136 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.35 1unnA1 LYS 136 HD2 -0.01 0.10 -0.10 -0.04 1.69 1.64 1unnA1 LYS 136 HD3 -0.00 -0.05 -0.20 -0.04 1.68 1.38 1unnA1 LYS 136 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1unnA1 LYS 136 HE3 -0.01 0.08 -0.10 -0.04 2.99 2.92 1unnA1 ARG 137 H 0.03 0.51 -0.29 -0.55 8.46 8.16 1unnA1 ARG 137 HA 0.03 0.01 0.34 -0.75 4.34 3.96 1unnA1 ARG 137 HB2 0.02 0.05 0.14 -0.04 1.90 2.07 1unnA1 ARG 137 HB3 0.02 0.08 0.11 -0.04 1.80 1.97 1unnA1 ARG 137 HG2 0.03 -0.01 0.02 -0.04 1.67 1.68 1unnA1 ARG 137 HG3 0.02 -0.03 0.01 -0.04 1.67 1.62 1unnA1 ARG 137 HD2 0.01 0.04 -0.16 -0.04 3.22 3.07 1unnA1 ARG 137 HD3 0.02 -0.02 -0.21 -0.04 3.22 2.97 1unnA1 LEU 138 H 0.03 0.57 -0.24 -0.55 8.37 8.19 1unnA1 LEU 138 HA -0.03 -0.00 0.19 -0.75 4.35 3.75 1unnA1 LEU 138 HB2 0.04 0.11 0.04 -0.04 1.64 1.78 1unnA1 LEU 138 HB3 -0.09 -0.07 -0.15 -0.04 1.64 1.29 1unnA1 LEU 138 HG 0.01 0.08 -0.05 -0.04 1.64 1.64 1unnA1 LEU 138 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 1unnA1 LEU 138 HD23 -0.06 -0.04 -0.19 -0.04 0.89 0.56 1unnA1 ILE 139 H 0.03 0.54 -0.27 -0.55 8.25 8.00 1unnA1 ILE 139 HA -0.05 0.03 0.48 -0.75 4.18 3.89 1unnA1 ILE 139 HB 0.05 0.09 0.05 -0.04 1.89 2.04 1unnA1 ILE 139 HG12 0.21 -0.06 -0.09 -0.04 1.49 1.51 1unnA1 ILE 139 HG13 0.15 0.11 -0.04 -0.04 1.21 1.39 1unnA1 ILE 139 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.74 1unnA1 ILE 139 HD13 0.16 -0.01 -0.16 -0.04 0.88 0.83 1unnA1 GLU 140 H 0.04 0.78 -0.03 -0.55 8.60 8.84 1unnA1 GLU 140 HA 0.07 -0.04 0.28 -0.75 4.29 3.85 1unnA1 GLU 140 HB2 0.05 0.10 0.10 -0.04 2.09 2.29 1unnA1 GLU 140 HB3 0.06 -0.02 -0.05 -0.04 1.99 1.95 1unnA1 GLU 140 HG2 0.04 -0.06 -0.00 -0.04 2.34 2.28 1unnA1 GLU 140 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 1unnA1 ALA 141 H 0.05 0.49 -0.43 -0.55 8.40 7.96 1unnA1 ALA 141 HA 0.22 0.07 0.28 -0.75 4.34 4.15 1unnA1 ALA 141 HB3 0.06 0.02 -0.00 -0.04 1.41 1.45 1unnA1 THR 142 H 0.01 0.40 -0.48 -0.55 8.28 7.66 1unnA1 THR 142 HA -0.21 0.16 0.86 -0.75 4.39 4.44 1unnA1 THR 142 HB -0.21 -0.10 -0.11 -0.04 4.32 3.85 1unnA1 THR 142 HG23 -0.17 0.06 -0.14 -0.04 1.22 0.94 1unnA1 GLN 143 H 0.03 0.41 0.02 -0.55 8.47 8.37 1unnA1 GLN 143 HA -0.07 0.02 0.11 -0.75 4.36 3.67 1unnA1 GLN 143 HB2 0.02 0.04 -0.01 -0.04 2.15 2.16 1unnA1 GLN 143 HB3 0.07 0.04 0.05 -0.04 2.02 2.13 1unnA1 GLN 143 HG2 0.05 0.00 -0.31 -0.04 2.40 2.11 1unnA1 GLN 143 HG3 0.00 -0.04 -0.06 -0.04 2.39 2.25 1unnA1 GLN 143 HE21 0.03 0.00 -0.12 -0.04 6.97 6.83 1unnA1 GLN 143 HE22 0.05 0.05 -0.17 -0.04 7.69 7.58 1unnA1 PHE 144 H 0.18 0.16 -0.34 -0.55 8.34 7.79 1unnA1 PHE 144 HA 0.04 0.07 0.24 -0.75 4.62 4.22 1unnA1 PHE 144 HB2 0.04 -0.03 -0.01 -0.04 3.15 3.11 1unnA1 PHE 144 HB3 0.02 0.02 -0.02 -0.04 3.06 3.04 1unnA1 PHE 144 HD2 0.02 0.01 -0.28 -0.04 7.28 7.00 1unnA1 PHE 144 HE2 0.03 0.06 -0.16 -0.04 7.38 7.27 1unnA1 PHE 144 HZ -0.16 -0.03 -0.14 -0.04 7.32 6.95 1unnA1 SER 145 H -0.71 0.45 -0.50 -0.55 8.46 7.16 1unnA1 SER 145 HA -0.17 0.08 0.58 -0.75 4.49 4.23 1unnA1 SER 145 HB2 -0.41 0.15 0.00 -0.04 3.95 3.65 1unnA1 SER 145 HB3 -0.21 -0.07 -0.08 -0.04 3.93 3.54 1unnA1 MET 146 H -0.13 0.45 -0.33 -0.55 8.47 7.92 1unnA1 MET 146 HA -0.05 -0.01 0.42 -0.75 4.52 4.13 1unnA1 MET 146 HB2 -0.14 0.03 0.04 -0.04 2.15 2.04 1unnA1 MET 146 HB3 -0.08 0.00 0.12 -0.04 2.03 2.03 1unnA1 MET 146 HG2 -0.04 0.12 0.06 -0.04 2.63 2.72 1unnA1 MET 146 HG3 -0.09 0.03 0.05 -0.04 2.56 2.52 1unnA1 MET 146 HE3 -0.05 0.04 -0.02 -0.04 2.10 2.04 1unnA1 ALA 147 H -0.04 0.51 0.32 -0.55 8.40 8.64 1unnA1 ALA 147 HA 0.04 0.04 0.46 -0.75 4.34 4.12 1unnA1 ALA 147 HB3 -0.06 -0.05 0.03 -0.04 1.41 1.28 1unnA1 HIS 148 H 0.17 -0.01 0.15 -0.55 8.41 8.17 1unnA1 HIS 148 HA 0.01 0.28 0.90 -0.75 4.63 5.07 1unnA1 HIS 148 HB2 0.01 -0.11 0.15 -0.04 3.26 3.27 1unnA1 HIS 148 HB3 0.01 0.02 -0.02 -0.04 3.20 3.18 1unnA1 HIS 148 HD2 0.02 -0.03 -0.04 -0.04 6.97 6.87 1unnA1 HIS 148 HE1 0.06 0.11 -0.05 -0.04 7.75 7.82 1unnA1 GLN 149 H 0.10 0.00 0.06 -0.55 8.47 8.08 1unnA1 GLN 149 HA 0.03 0.29 0.75 -0.75 4.36 4.68 1unnA1 GLN 149 HB2 0.04 -0.04 0.04 -0.04 2.15 2.15 1unnA1 GLN 149 HB3 0.03 0.01 0.14 -0.04 2.02 2.15 1unnA1 GLN 149 HG2 0.04 0.00 -0.04 -0.04 2.40 2.36 1unnA1 GLN 149 HG3 0.05 0.20 -0.11 -0.04 2.39 2.49 1unnA1 GLN 149 HE21 0.16 0.01 -0.09 -0.04 6.97 7.01 1unnA1 GLN 149 HE22 0.09 0.09 -0.12 -0.04 7.69 7.71 1unnA1 ASP 150 H -0.01 0.03 -0.13 -0.55 8.40 7.74 1unnA1 ASP 150 HA -0.04 0.07 0.64 -0.75 4.63 4.55 1unnA1 ASP 150 HB2 -0.09 -0.01 0.09 -0.04 2.71 2.66 1unnA1 ASP 150 HB3 -0.16 0.17 -0.11 -0.04 2.70 2.56 1unnA1 VAL 151 H -0.04 0.14 0.15 -0.55 8.24 7.94 1unnA1 VAL 151 HA 0.01 0.13 0.44 -0.75 4.13 3.95 1unnA1 VAL 151 HB 0.01 0.01 0.10 -0.04 2.12 2.20 1unnA1 VAL 151 HG13 -0.00 0.02 0.08 -0.04 0.97 1.03 1unnA1 VAL 151 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.84 1unnA1 ARG 152 H -0.19 0.03 -0.42 -0.55 8.46 7.34 1unnA1 ARG 152 HA -0.42 0.12 0.44 -0.75 4.34 3.72 1unnA1 ARG 152 HB2 -0.55 -0.01 0.13 -0.04 1.90 1.43 1unnA1 ARG 152 HB3 -1.47 0.01 0.03 -0.04 1.80 0.33 1unnA1 ARG 152 HG2 -0.12 0.05 -0.01 -0.04 1.67 1.55 1unnA1 ARG 152 HG3 -0.15 0.01 -0.06 -0.04 1.67 1.43 1unnA1 ARG 152 HD2 -0.11 -0.01 0.01 -0.04 3.22 3.07 1unnA1 ARG 152 HD3 -0.20 -0.05 0.03 -0.04 3.22 2.96 1unnA1 TYR 153 H -0.30 0.32 0.19 -0.55 8.29 7.94 1unnA1 TYR 153 HA -0.10 0.17 0.11 -0.75 4.56 3.98 1unnA1 TYR 153 HB2 -0.00 0.01 0.02 -0.04 3.06 3.04 1unnA1 TYR 153 HB3 -0.03 0.09 0.09 -0.04 2.98 3.09 1unnA1 TYR 153 HD2 0.04 0.08 -0.06 -0.04 7.15 7.18 1unnA1 TYR 153 HE2 0.12 0.06 -0.08 -0.04 6.85 6.91 1unnA1 TYR 154 H -1.21 0.03 -0.50 -0.55 8.29 6.06 1unnA1 TYR 154 HA 0.05 0.09 0.13 -0.75 4.56 4.08 1unnA1 TYR 154 HB2 0.00 0.04 -0.28 -0.04 3.06 2.78 1unnA1 TYR 154 HB3 -0.18 -0.06 -0.20 -0.04 2.98 2.50 1unnA1 TYR 154 HD2 -0.71 0.00 -0.22 -0.04 7.15 6.18 1unnA1 TYR 154 HE2 -0.29 -0.01 -0.03 -0.04 6.85 6.48 1unnA1 LEU 155 H -0.57 0.49 -0.38 -0.55 8.37 7.36 1unnA1 LEU 155 HA 0.00 0.14 0.81 -0.75 4.35 4.54 1unnA1 LEU 155 HB2 -0.23 0.01 0.09 -0.04 1.64 1.47 1unnA1 LEU 155 HB3 -0.13 0.14 0.27 -0.04 1.64 1.87 1unnA1 LEU 155 HG -0.62 -0.07 -0.03 -0.04 1.64 0.88 1unnA1 LEU 155 HD13 -0.21 -0.04 -0.04 -0.04 0.93 0.60 1unnA1 LEU 155 HD23 -0.28 0.01 -0.06 -0.04 0.89 0.52 1unnA1 ASN 156 H -0.04 0.40 -0.34 -0.55 8.53 8.00 1unnA1 ASN 156 HA -0.03 0.28 0.43 -0.75 4.76 4.68 1unnA1 ASN 156 HB2 0.03 0.01 0.21 -0.04 2.88 3.09 1unnA1 ASN 156 HB3 -0.00 0.12 0.12 -0.04 2.79 2.99 1unnA1 ASN 156 HD21 -0.01 0.34 -0.23 -0.04 7.03 7.10 1unnA1 ASN 156 HD22 0.04 -0.05 -0.03 -0.04 7.74 7.66 1unnA1 GLY 157 H 0.05 0.71 0.04 -0.55 8.43 8.68 1unnA1 GLY 157 HA2 0.05 -0.08 0.35 -0.51 4.01 3.81 1unnA1 GLY 157 HA3 0.09 0.05 0.35 -0.51 4.01 3.98 1unnA1 MET 158 H 0.10 0.56 0.31 -0.55 8.47 8.89 1unnA1 MET 158 HA -0.07 0.28 1.19 -0.75 4.52 5.15 1unnA1 MET 158 HB2 -0.03 0.01 -0.15 -0.04 2.15 1.94 1unnA1 MET 158 HB3 0.15 -0.07 0.04 -0.04 2.03 2.11 1unnA1 MET 158 HG2 -0.68 0.06 -0.31 -0.04 2.63 1.67 1unnA1 MET 158 HG3 -0.32 0.05 -0.05 -0.04 2.56 2.20 1unnA1 MET 158 HE3 -0.08 0.03 -0.16 -0.04 2.10 1.85 1unnA1 LEU 159 H -0.48 0.74 0.45 -0.55 8.37 8.53 1unnA1 LEU 159 HA -0.22 0.17 0.67 -0.75 4.35 4.22 1unnA1 LEU 159 HB2 -1.75 -0.02 0.06 -0.04 1.64 -0.11 1unnA1 LEU 159 HB3 -0.74 -0.06 0.22 -0.04 1.64 1.01 1unnA1 LEU 159 HG -0.18 0.06 -0.33 -0.04 1.64 1.15 1unnA1 LEU 159 HD13 -0.15 0.02 -0.12 -0.04 0.93 0.64 1unnA1 LEU 159 HD23 -0.18 -0.02 -0.10 -0.04 0.89 0.55 1unnA1 PHE 160 H 0.16 0.79 0.49 -0.55 8.34 9.22 1unnA1 PHE 160 HA -0.05 0.27 0.93 -0.75 4.62 5.02 1unnA1 PHE 160 HB2 0.01 -0.05 0.15 -0.04 3.15 3.23 1unnA1 PHE 160 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.04 1unnA1 PHE 160 HD2 0.01 0.02 -0.14 -0.04 7.28 7.14 1unnA1 PHE 160 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.22 1unnA1 PHE 160 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.17 1unnA1 GLU 161 H -0.01 0.69 0.33 -0.55 8.60 9.06 1unnA1 GLU 161 HA 0.07 0.30 1.14 -0.75 4.29 5.04 1unnA1 GLU 161 HB2 -0.03 -0.04 -0.19 -0.04 2.09 1.79 1unnA1 GLU 161 HB3 -0.02 -0.04 0.11 -0.04 1.99 2.00 1unnA1 GLU 161 HG2 0.03 -0.03 -0.20 -0.04 2.34 2.10 1unnA1 GLU 161 HG3 0.03 0.06 -0.06 -0.04 2.34 2.33 1unnA1 THR 162 H 0.08 0.62 0.32 -0.55 8.28 8.75 1unnA1 THR 162 HA -0.07 0.26 1.03 -0.75 4.39 4.86 1unnA1 THR 162 HB -0.10 0.01 -0.11 -0.04 4.32 4.08 1unnA1 THR 162 HG23 -0.17 -0.03 -0.11 -0.04 1.22 0.87 1unnA1 GLU 163 H -0.04 0.53 0.13 -0.55 8.60 8.68 1unnA1 GLU 163 HA -0.00 0.06 0.53 -0.75 4.29 4.12 1unnA1 GLU 163 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 1unnA1 GLU 163 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 1unnA1 GLU 163 HG2 -0.00 -0.03 -0.21 -0.04 2.34 2.06 1unnA1 GLU 163 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 1unnA1 GLY 164 H -0.01 0.17 0.09 -0.55 8.43 8.13 1unnA1 GLY 164 HA2 -0.01 0.03 0.40 -0.51 4.01 3.92 1unnA1 GLY 164 HA3 -0.02 0.01 0.38 -0.51 4.01 3.87 1unnA1 GLU 165 H -0.03 0.10 0.23 -0.55 8.60 8.36 1unnA1 GLU 165 HA -0.05 0.44 1.12 -0.75 4.29 5.05 1unnA1 GLU 165 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1unnA1 GLU 165 HB3 -0.03 -0.30 0.27 -0.04 1.99 1.90 1unnA1 GLU 165 HG2 -0.02 0.12 -0.59 -0.04 2.34 1.81 1unnA1 GLU 165 HG3 -0.02 -0.07 -0.37 -0.04 2.34 1.84 1unnA1 GLU 166 H -0.05 0.73 -0.07 -0.55 8.60 8.66 1unnA1 GLU 166 HA -0.06 0.18 1.06 -0.75 4.29 4.71 1unnA1 GLU 166 HB2 -0.04 0.08 0.08 -0.04 2.09 2.16 1unnA1 GLU 166 HB3 -0.05 0.04 -0.15 -0.04 1.99 1.79 1unnA1 GLU 166 HG2 -0.03 -0.05 -0.26 -0.04 2.34 1.95 1unnA1 GLU 166 HG3 -0.03 -0.07 -0.07 -0.04 2.34 2.14 1unnA1 LEU 167 H -0.07 0.63 0.37 -0.55 8.37 8.76 1unnA1 LEU 167 HA -0.08 0.25 1.02 -0.75 4.35 4.78 1unnA1 LEU 167 HB2 -0.19 -0.02 -0.05 -0.04 1.64 1.35 1unnA1 LEU 167 HB3 -0.03 0.01 0.08 -0.04 1.64 1.66 1unnA1 LEU 167 HG 0.06 0.04 -0.28 -0.04 1.64 1.42 1unnA1 LEU 167 HD13 0.07 0.03 -0.15 -0.04 0.93 0.84 1unnA1 LEU 167 HD23 0.26 -0.01 -0.15 -0.04 0.89 0.95 1unnA1 ARG 168 H -0.05 0.51 0.37 -0.55 8.46 8.73 1unnA1 ARG 168 HA -0.12 0.33 1.12 -0.75 4.34 4.92 1unnA1 ARG 168 HB2 -0.09 -0.07 -0.11 -0.04 1.90 1.60 1unnA1 ARG 168 HB3 -0.07 0.06 0.15 -0.04 1.80 1.91 1unnA1 ARG 168 HG2 -0.14 -0.11 -0.33 -0.04 1.67 1.04 1unnA1 ARG 168 HG3 -0.20 0.26 -0.06 -0.04 1.67 1.62 1unnA1 ARG 168 HD2 -0.32 -0.07 -0.14 -0.04 3.22 2.66 1unnA1 ARG 168 HD3 -0.25 0.03 -0.15 -0.04 3.22 2.82 1unnA1 THR 169 H -0.22 0.54 0.46 -0.55 8.28 8.51 1unnA1 THR 169 HA -0.47 0.42 1.16 -0.75 4.39 4.75 1unnA1 THR 169 HB -0.48 0.00 0.03 -0.04 4.32 3.83 1unnA1 THR 169 HG23 -0.86 -0.02 -0.17 -0.04 1.22 0.13 1unnA1 VAL 170 H -0.38 0.54 0.38 -0.55 8.24 8.23 1unnA1 VAL 170 HA -0.22 0.38 1.21 -0.75 4.13 4.75 1unnA1 VAL 170 HB -0.36 -0.09 0.12 -0.04 2.12 1.75 1unnA1 VAL 170 HG13 0.15 -0.01 -0.02 -0.04 0.97 1.05 1unnA1 VAL 170 HG23 -0.16 -0.01 -0.20 -0.04 0.95 0.55 1unnA1 ALA 171 H -0.11 0.61 0.44 -0.55 8.40 8.79 1unnA1 ALA 171 HA 0.14 0.13 0.79 -0.75 4.34 4.64 1unnA1 ALA 171 HB3 -0.12 0.03 -0.08 -0.04 1.41 1.20 1unnA1 THR 172 H 0.11 0.35 0.32 -0.55 8.28 8.51 1unnA1 THR 172 HA -0.05 0.27 0.98 -0.75 4.39 4.83 1unnA1 THR 172 HB 0.03 0.02 -0.13 -0.04 4.32 4.20 1unnA1 THR 172 HG23 -0.10 -0.02 -0.07 -0.04 1.22 1.00 1unnA1 ASP 173 H -0.08 0.23 0.37 -0.55 8.40 8.37 1unnA1 ASP 173 HA -0.09 0.16 1.04 -0.75 4.63 4.99 1unnA1 ASP 173 HB2 -0.06 -0.13 0.19 -0.04 2.71 2.67 1unnA1 ASP 173 HB3 -0.04 0.29 -0.39 -0.04 2.70 2.52 1unnA1 GLY 174 H -0.09 0.19 0.04 -0.55 8.43 8.03 1unnA1 GLY 174 HA2 -0.08 0.03 0.33 -0.51 4.01 3.78 1unnA1 GLY 174 HA3 -0.16 0.17 0.66 -0.51 4.01 4.16 1unnA1 HIS 175 H -0.11 0.03 -0.38 -0.55 8.41 7.40 1unnA1 HIS 175 HA 0.02 0.23 0.93 -0.75 4.63 5.05 1unnA1 HIS 175 HB2 -0.27 -0.02 0.03 -0.04 3.26 2.97 1unnA1 HIS 175 HB3 -0.14 -0.00 -0.01 -0.04 3.20 3.01 1unnA1 HIS 175 HD2 0.07 0.09 -0.08 -0.04 6.97 7.00 1unnA1 HIS 175 HE1 0.12 -0.02 0.01 -0.04 7.75 7.82 1unnA1 ARG 176 H -0.05 -0.01 0.20 -0.55 8.46 8.04 1unnA1 ARG 176 HA 0.04 0.24 0.69 -0.75 4.34 4.55 1unnA1 ARG 176 HB2 0.04 0.13 0.24 -0.04 1.90 2.27 1unnA1 ARG 176 HB3 -0.09 -0.02 0.07 -0.04 1.80 1.72 1unnA1 ARG 176 HG2 -0.11 -0.11 0.04 -0.04 1.67 1.44 1unnA1 ARG 176 HG3 -0.02 0.07 -0.09 -0.04 1.67 1.58 1unnA1 ARG 176 HD2 -0.60 0.00 -0.06 -0.04 3.22 2.52 1unnA1 ARG 176 HD3 -0.59 -0.16 -0.12 -0.04 3.22 2.30 1unnA1 LEU 177 H 0.04 0.68 0.51 -0.55 8.37 9.04 1unnA1 LEU 177 HA -0.04 0.33 1.14 -0.75 4.35 5.02 1unnA1 LEU 177 HB2 0.02 -0.06 -0.13 -0.04 1.64 1.43 1unnA1 LEU 177 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1unnA1 LEU 177 HG 0.00 0.14 0.07 -0.04 1.64 1.81 1unnA1 LEU 177 HD13 0.11 -0.03 -0.10 -0.04 0.93 0.87 1unnA1 LEU 177 HD23 -0.05 -0.01 -0.31 -0.04 0.89 0.49 1unnA1 ALA 178 H -0.13 0.65 0.51 -0.55 8.40 8.88 1unnA1 ALA 178 HA -0.34 0.23 1.14 -0.75 4.34 4.62 1unnA1 ALA 178 HB3 -0.24 0.02 0.12 -0.04 1.41 1.27 1unnA1 VAL 179 H -0.53 0.62 0.48 -0.55 8.24 8.26 1unnA1 VAL 179 HA -0.29 0.36 1.15 -0.75 4.13 4.59 1unnA1 VAL 179 HB -0.43 -0.05 -0.05 -0.04 2.12 1.55 1unnA1 VAL 179 HG13 -0.34 -0.02 -0.04 -0.04 0.97 0.53 1unnA1 VAL 179 HG23 -0.49 -0.00 -0.10 -0.04 0.95 0.32 1unnA1 CYS 180 H -0.23 0.57 0.47 -0.55 8.50 8.76 1unnA1 CYS 180 HA -0.17 0.29 1.19 -0.75 4.58 5.14 1unnA1 CYS 180 HB2 -0.12 -0.01 -0.16 -0.04 2.97 2.64 1unnA1 CYS 180 HB3 -0.13 -0.08 0.07 -0.04 2.97 2.79 1unnA1 SER 181 H -0.08 0.72 0.46 -0.55 8.46 9.01 1unnA1 SER 181 HA -0.09 0.27 1.15 -0.75 4.49 5.07 1unnA1 SER 181 HB2 -0.08 -0.04 -0.07 -0.04 3.95 3.72 1unnA1 SER 181 HB3 -0.12 -0.04 -0.34 -0.04 3.93 3.39 1unnA1 MET 182 H -0.05 0.68 0.39 -0.55 8.47 8.94 1unnA1 MET 182 HA -0.02 0.13 0.69 -0.75 4.52 4.55 1unnA1 MET 182 HB2 -0.02 -0.02 -0.18 -0.04 2.15 1.90 1unnA1 MET 182 HB3 -0.01 0.03 -0.03 -0.04 2.03 1.98 1unnA1 MET 182 HG2 -0.01 -0.02 0.18 -0.04 2.63 2.74 1unnA1 MET 182 HG3 -0.02 0.15 0.51 -0.04 2.56 3.17 1unnA1 MET 182 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 1unnA1 PRO 183 HA -0.03 0.12 0.61 -0.51 4.44 4.63 1unnA1 PRO 183 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.31 1unnA1 PRO 183 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 1unnA1 PRO 183 HG2 -0.00 0.04 0.16 -0.04 2.03 2.19 1unnA1 PRO 183 HG3 -0.01 0.02 0.11 -0.04 2.03 2.12 1unnA1 PRO 183 HD2 -0.01 0.12 0.29 -0.04 3.68 4.04 1unnA1 PRO 183 HD3 -0.02 0.13 0.19 -0.04 3.65 3.91 1unnA1 ILE 184 H -0.05 1.02 0.58 -0.55 8.25 9.25 1unnA1 ILE 184 HA 0.00 0.27 1.22 -0.75 4.18 4.92 1unnA1 ILE 184 HB 0.00 0.05 0.18 -0.04 1.89 2.08 1unnA1 ILE 184 HG12 -0.25 -0.05 -0.19 -0.04 1.49 0.96 1unnA1 ILE 184 HG13 -0.09 0.12 0.09 -0.04 1.21 1.29 1unnA1 ILE 184 HG23 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1unnA1 ILE 184 HD13 -0.09 -0.00 -0.15 -0.04 0.88 0.60 1unnA1 GLY 185 H -0.02 0.08 0.21 -0.55 8.43 8.15 1unnA1 GLY 185 HA2 -0.00 -0.05 0.29 -0.51 4.01 3.74 1unnA1 GLY 185 HA3 0.00 0.11 0.36 -0.51 4.01 3.97 1unnA1 GLN 186 H -0.02 0.24 0.05 -0.55 8.47 8.20 1unnA1 GLN 186 HA 0.01 0.08 0.75 -0.75 4.36 4.44 1unnA1 GLN 186 HB2 0.03 0.12 -0.29 -0.04 2.15 1.96 1unnA1 GLN 186 HB3 -0.01 -0.04 -0.12 -0.04 2.02 1.81 1unnA1 GLN 186 HG2 0.03 0.22 -0.14 -0.04 2.40 2.47 1unnA1 GLN 186 HG3 0.04 -0.05 0.07 -0.04 2.39 2.40 1unnA1 GLN 186 HE21 0.16 -0.49 0.21 -0.04 6.97 6.81 1unnA1 GLN 186 HE22 0.08 0.14 0.01 -0.04 7.69 7.88 1unnA1 SER 187 H 0.00 0.12 0.17 -0.55 8.46 8.20 1unnA1 SER 187 HA -0.02 0.12 0.64 -0.75 4.49 4.48 1unnA1 SER 187 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1unnA1 SER 187 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 1unnA1 LEU 188 H -0.02 0.42 0.29 -0.55 8.37 8.51 1unnA1 LEU 188 HA -0.00 0.15 0.76 -0.75 4.35 4.51 1unnA1 LEU 188 HB2 -0.08 0.08 -0.11 -0.04 1.64 1.50 1unnA1 LEU 188 HB3 -0.10 0.07 -0.18 -0.04 1.64 1.39 1unnA1 LEU 188 HG -0.13 0.15 -0.32 -0.04 1.64 1.30 1unnA1 LEU 188 HD13 -0.35 -0.03 -0.32 -0.04 0.93 0.19 1unnA1 LEU 188 HD23 -0.22 0.01 -0.14 -0.04 0.89 0.51 1unnA1 PRO 189 HA 0.03 0.01 0.50 -0.51 4.44 4.47 1unnA1 PRO 189 HB2 0.10 0.10 -0.05 -0.04 2.28 2.39 1unnA1 PRO 189 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 1unnA1 PRO 189 HG2 0.09 0.01 0.05 -0.04 2.03 2.14 1unnA1 PRO 189 HG3 0.07 0.11 0.15 -0.04 2.03 2.32 1unnA1 PRO 189 HD2 0.04 0.08 0.17 -0.04 3.68 3.94 1unnA1 PRO 189 HD3 0.05 0.16 0.23 -0.04 3.65 4.05 1unnA1 SER 190 H 0.03 0.03 0.20 -0.55 8.46 8.17 1unnA1 SER 190 HA 0.04 0.46 0.73 -0.75 4.49 4.95 1unnA1 SER 190 HB2 0.01 -0.04 0.18 -0.04 3.95 4.06 1unnA1 SER 190 HB3 0.01 0.02 0.12 -0.04 3.93 4.05 1unnA1 HIS 191 H 0.10 0.55 0.45 -0.55 8.41 8.96 1unnA1 HIS 191 HA 0.02 0.07 0.74 -0.75 4.63 4.70 1unnA1 HIS 191 HB2 0.04 0.08 -0.33 -0.04 3.26 3.01 1unnA1 HIS 191 HB3 0.06 -0.07 -0.09 -0.04 3.20 3.06 1unnA1 HIS 191 HD2 0.04 0.01 -0.08 -0.04 6.97 6.89 1unnA1 HIS 191 HE1 0.02 0.08 -0.05 -0.04 7.75 7.75 1unnA1 SER 192 H -0.07 0.29 0.23 -0.55 8.46 8.36 1unnA1 SER 192 HA 0.15 0.41 1.01 -0.75 4.49 5.30 1unnA1 SER 192 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 1unnA1 SER 192 HB3 0.04 -0.05 -0.19 -0.04 3.93 3.69 1unnA1 VAL 193 H 0.13 0.66 0.47 -0.55 8.24 8.95 1unnA1 VAL 193 HA 0.08 0.18 0.84 -0.75 4.13 4.47 1unnA1 VAL 193 HB 0.04 0.00 -0.02 -0.04 2.12 2.10 1unnA1 VAL 193 HG13 0.19 0.01 -0.19 -0.04 0.97 0.94 1unnA1 VAL 193 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 1unnA1 ILE 194 H 0.07 0.26 0.19 -0.55 8.25 8.22 1unnA1 ILE 194 HA 0.07 0.31 1.01 -0.75 4.18 4.81 1unnA1 ILE 194 HB 0.13 0.02 0.18 -0.04 1.89 2.17 1unnA1 ILE 194 HG12 0.09 0.05 -0.18 -0.04 1.49 1.41 1unnA1 ILE 194 HG13 0.08 -0.11 -0.28 -0.04 1.21 0.86 1unnA1 ILE 194 HG23 0.16 0.02 -0.32 -0.04 0.93 0.75 1unnA1 ILE 194 HD13 0.27 -0.01 -0.16 -0.04 0.88 0.94 1unnA1 VAL 195 H 0.19 0.65 0.30 -0.55 8.24 8.83 1unnA1 VAL 195 HA 0.03 0.19 0.80 -0.75 4.13 4.39 1unnA1 VAL 195 HB 0.26 -0.00 0.12 -0.04 2.12 2.46 1unnA1 VAL 195 HG13 0.05 0.05 -0.17 -0.04 0.97 0.85 1unnA1 VAL 195 HG23 -0.26 0.00 -0.13 -0.04 0.95 0.52 1unnA1 PRO 196 HA 0.07 0.27 0.54 -0.51 4.44 4.80 1unnA1 PRO 196 HB2 0.05 -0.16 -0.03 -0.04 2.28 2.09 1unnA1 PRO 196 HB3 0.05 0.10 0.09 -0.04 2.02 2.22 1unnA1 PRO 196 HG2 0.05 -0.12 0.09 -0.04 2.03 2.01 1unnA1 PRO 196 HG3 0.02 0.15 0.02 -0.04 2.03 2.18 1unnA1 PRO 196 HD2 0.03 0.08 0.27 -0.04 3.68 4.01 1unnA1 PRO 196 HD3 0.02 0.19 0.28 -0.04 3.65 4.10 1unnA1 ARG 197 H 0.03 0.55 0.30 -0.55 8.46 8.79 1unnA1 ARG 197 HA 0.03 0.05 -0.01 -0.75 4.34 3.65 1unnA1 ARG 197 HB2 -0.06 -0.01 -0.03 -0.04 1.90 1.76 1unnA1 ARG 197 HB3 -0.05 0.07 -0.16 -0.04 1.80 1.62 1unnA1 ARG 197 HG2 -0.00 0.13 0.17 -0.04 1.67 1.93 1unnA1 ARG 197 HG3 -0.01 -0.11 0.03 -0.04 1.67 1.55 1unnA1 ARG 197 HD2 -0.13 0.28 0.18 -0.04 3.22 3.51 1unnA1 ARG 197 HD3 -0.03 0.19 0.18 -0.04 3.22 3.51 1unnA1 LYS 198 H 0.03 0.11 -0.15 -0.55 8.42 7.86 1unnA1 LYS 198 HA 0.02 0.10 0.43 -0.75 4.32 4.11 1unnA1 LYS 198 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 1unnA1 LYS 198 HB3 0.04 0.05 -0.01 -0.04 1.79 1.84 1unnA1 LYS 198 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 1unnA1 LYS 198 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1unnA1 LYS 198 HD2 0.03 0.02 0.01 -0.04 1.69 1.70 1unnA1 LYS 198 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1unnA1 LYS 198 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1unnA1 LYS 198 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1unnA1 GLY 199 H 0.08 0.17 -0.31 -0.55 8.43 7.82 1unnA1 GLY 199 HA2 0.30 0.04 0.45 -0.51 4.01 4.29 1unnA1 GLY 199 HA3 0.20 0.09 0.25 -0.51 4.01 4.03 1unnA1 VAL 200 H 0.07 0.48 -0.27 -0.55 8.24 7.97 1unnA1 VAL 200 HA 0.09 0.00 0.24 -0.75 4.13 3.71 1unnA1 VAL 200 HB 0.05 0.14 0.06 -0.04 2.12 2.33 1unnA1 VAL 200 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.78 1unnA1 VAL 200 HG23 0.18 0.03 -0.16 -0.04 0.95 0.96 1unnA1 ILE 201 H 0.01 0.54 -0.13 -0.55 8.25 8.12 1unnA1 ILE 201 HA -0.02 0.01 0.33 -0.75 4.18 3.75 1unnA1 ILE 201 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1unnA1 ILE 201 HG12 0.00 0.01 -0.07 -0.04 1.49 1.39 1unnA1 ILE 201 HG13 0.01 -0.04 -0.04 -0.04 1.21 1.10 1unnA1 ILE 201 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 1unnA1 ILE 201 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 1unnA1 GLU 202 H -0.08 0.57 -0.23 -0.55 8.60 8.32 1unnA1 GLU 202 HA -0.17 0.02 0.41 -0.75 4.29 3.80 1unnA1 GLU 202 HB2 -0.07 0.08 0.05 -0.04 2.09 2.11 1unnA1 GLU 202 HB3 -0.41 0.06 0.08 -0.04 1.99 1.68 1unnA1 GLU 202 HG2 0.04 -0.04 -0.13 -0.04 2.34 2.17 1unnA1 GLU 202 HG3 -0.90 -0.01 -0.20 -0.04 2.34 1.19 1unnA1 LEU 203 H -0.33 0.64 -0.18 -0.55 8.37 7.96 1unnA1 LEU 203 HA -0.54 -0.02 0.31 -0.75 4.35 3.35 1unnA1 LEU 203 HB2 -0.16 0.01 0.02 -0.04 1.64 1.48 1unnA1 LEU 203 HB3 -0.06 0.09 0.05 -0.04 1.64 1.68 1unnA1 LEU 203 HG -0.02 -0.00 -0.28 -0.04 1.64 1.30 1unnA1 LEU 203 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 1unnA1 LEU 203 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 1unnA1 MET 204 H -0.09 0.57 -0.28 -0.55 8.47 8.13 1unnA1 MET 204 HA -0.05 -0.03 0.64 -0.75 4.52 4.34 1unnA1 MET 204 HB2 -0.01 0.02 0.05 -0.04 2.15 2.16 1unnA1 MET 204 HB3 -0.03 0.11 0.06 -0.04 2.03 2.13 1unnA1 MET 204 HG2 -0.00 -0.04 -0.08 -0.04 2.63 2.47 1unnA1 MET 204 HG3 -0.02 0.02 -0.06 -0.04 2.56 2.46 1unnA1 MET 204 HE3 0.03 -0.01 -0.16 -0.04 2.10 1.92 1unnA1 ARG 205 H -0.11 0.65 0.06 -0.55 8.46 8.50 1unnA1 ARG 205 HA -0.08 -0.06 0.42 -0.75 4.34 3.87 1unnA1 ARG 205 HB2 -0.11 -0.01 0.16 -0.04 1.90 1.90 1unnA1 ARG 205 HB3 -0.14 0.03 -0.01 -0.04 1.80 1.65 1unnA1 ARG 205 HG2 -0.09 -0.02 -0.03 -0.04 1.67 1.49 1unnA1 ARG 205 HG3 -0.07 -0.04 0.06 -0.04 1.67 1.57 1unnA1 ARG 205 HD2 -0.07 -0.00 -0.02 -0.04 3.22 3.09 1unnA1 ARG 205 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.05 1unnA1 MET 206 H -0.17 0.29 -0.78 -0.55 8.47 7.27 1unnA1 MET 206 HA -0.19 -0.05 0.04 -0.75 4.52 3.57 1unnA1 MET 206 HB2 -0.24 0.04 0.03 -0.04 2.15 1.94 1unnA1 MET 206 HB3 -0.14 0.23 0.05 -0.04 2.03 2.13 1unnA1 MET 206 HG2 -0.11 -0.06 -0.12 -0.04 2.63 2.29 1unnA1 MET 206 HG3 -0.10 -0.05 -0.05 -0.04 2.56 2.31 1unnA1 MET 206 HE3 0.12 -0.01 -0.14 -0.04 2.10 2.03 1unnA1 LEU 207 H -0.09 0.32 -0.12 -0.55 8.37 7.94 1unnA1 LEU 207 HA -0.06 -0.03 0.48 -0.75 4.35 3.98 1unnA1 LEU 207 HB2 -0.03 0.06 0.08 -0.04 1.64 1.71 1unnA1 LEU 207 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.47 1unnA1 LEU 207 HG -0.05 0.32 0.05 -0.04 1.64 1.92 1unnA1 LEU 207 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 1unnA1 LEU 207 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.77 1unnA1 ASP 208 H -0.04 0.26 0.17 -0.55 8.40 8.25 1unnA1 ASP 208 HA -0.04 0.15 0.65 -0.75 4.63 4.63 1unnA1 ASP 208 HB2 -0.05 -0.12 0.02 -0.04 2.71 2.52 1unnA1 ASP 208 HB3 -0.09 0.21 -0.17 -0.04 2.70 2.61 1unnA1 GLY 209 H -0.02 0.16 0.10 -0.55 8.43 8.12 1unnA1 GLY 209 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1unnA1 GLY 209 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.78 1unnA1 GLY 210 H -0.01 -0.04 -0.22 -0.55 8.43 7.61 1unnA1 GLY 210 HA2 0.00 -0.14 0.36 -0.51 4.01 3.73 1unnA1 GLY 210 HA3 0.00 0.22 0.13 -0.51 4.01 3.85 1unnA1 ASP 211 H 0.01 0.04 0.12 -0.55 8.40 8.02 1unnA1 ASP 211 HA 0.01 0.10 0.61 -0.75 4.63 4.60 1unnA1 ASP 211 HB2 0.02 -0.06 0.18 -0.04 2.71 2.80 1unnA1 ASP 211 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 1unnA1 ASN 212 H 0.02 -0.02 0.02 -0.55 8.53 8.01 1unnA1 ASN 212 HA 0.02 0.06 0.16 -0.75 4.76 4.25 1unnA1 ASN 212 HB2 0.04 0.13 -0.01 -0.04 2.88 3.01 1unnA1 ASN 212 HB3 0.04 -0.02 0.14 -0.04 2.79 2.92 1unnA1 ASN 212 HD21 0.07 0.01 0.06 -0.04 7.03 7.13 1unnA1 ASN 212 HD22 0.06 0.01 0.10 -0.04 7.74 7.87 1unnA1 PRO 213 HA 0.03 -0.00 0.56 -0.51 4.44 4.52 1unnA1 PRO 213 HB2 0.02 0.09 -0.11 -0.04 2.28 2.24 1unnA1 PRO 213 HB3 0.02 0.00 0.05 -0.04 2.02 2.06 1unnA1 PRO 213 HG2 0.02 0.02 -0.03 -0.04 2.03 1.99 1unnA1 PRO 213 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1unnA1 PRO 213 HD2 0.02 -0.01 0.22 -0.04 3.68 3.88 1unnA1 PRO 213 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1unnA1 LEU 214 H 0.04 0.70 0.39 -0.55 8.37 8.95 1unnA1 LEU 214 HA 0.04 0.27 0.92 -0.75 4.35 4.83 1unnA1 LEU 214 HB2 0.04 -0.05 -0.00 -0.04 1.64 1.59 1unnA1 LEU 214 HB3 0.05 0.01 0.11 -0.04 1.64 1.77 1unnA1 LEU 214 HG -0.00 -0.02 -0.37 -0.04 1.64 1.21 1unnA1 LEU 214 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 1unnA1 LEU 214 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 1unnA1 ARG 215 H 0.03 0.70 0.41 -0.55 8.46 9.05 1unnA1 ARG 215 HA -0.10 0.20 1.04 -0.75 4.34 4.72 1unnA1 ARG 215 HB2 -0.19 -0.07 0.11 -0.04 1.90 1.70 1unnA1 ARG 215 HB3 -0.20 -0.00 -0.01 -0.04 1.80 1.55 1unnA1 ARG 215 HG2 -0.09 -0.03 -0.05 -0.04 1.67 1.46 1unnA1 ARG 215 HG3 -0.04 0.00 -0.14 -0.04 1.67 1.45 1unnA1 ARG 215 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.04 1unnA1 ARG 215 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.17 1unnA1 VAL 216 H -0.38 0.70 0.41 -0.55 8.24 8.43 1unnA1 VAL 216 HA -0.12 0.37 1.09 -0.75 4.13 4.71 1unnA1 VAL 216 HB -1.36 -0.01 0.09 -0.04 2.12 0.80 1unnA1 VAL 216 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.49 1unnA1 VAL 216 HG23 -0.14 -0.00 -0.21 -0.04 0.95 0.55 1unnA1 GLN 217 H -0.01 0.72 0.43 -0.55 8.47 9.06 1unnA1 GLN 217 HA -0.06 0.29 0.97 -0.75 4.36 4.80 1unnA1 GLN 217 HB2 0.17 -0.02 0.15 -0.04 2.15 2.41 1unnA1 GLN 217 HB3 0.16 -0.07 -0.05 -0.04 2.02 2.01 1unnA1 GLN 217 HG2 -0.07 0.02 0.05 -0.04 2.40 2.36 1unnA1 GLN 217 HG3 -0.11 0.01 -0.23 -0.04 2.39 2.01 1unnA1 GLN 217 HE21 -0.15 0.00 -0.04 -0.04 6.97 6.74 1unnA1 GLN 217 HE22 -0.11 0.00 -0.04 -0.04 7.69 7.51 1unnA1 ILE 218 H 0.00 0.75 0.33 -0.55 8.25 8.79 1unnA1 ILE 218 HA -0.04 0.20 1.13 -0.75 4.18 4.72 1unnA1 ILE 218 HB -0.17 -0.07 0.14 -0.04 1.89 1.74 1unnA1 ILE 218 HG12 -0.07 0.04 -0.28 -0.04 1.49 1.14 1unnA1 ILE 218 HG13 -0.02 0.00 -0.24 -0.04 1.21 0.91 1unnA1 ILE 218 HG23 -0.15 0.06 -0.08 -0.04 0.93 0.72 1unnA1 ILE 218 HD13 0.08 0.01 -0.15 -0.04 0.88 0.78 1unnA1 GLY 219 H -0.18 0.72 0.24 -0.55 8.43 8.66 1unnA1 GLY 219 HA2 0.19 0.30 0.63 -0.51 4.01 4.62 1unnA1 GLY 219 HA3 -0.13 -0.09 0.23 -0.51 4.01 3.51 1unnA1 SER 220 H 0.04 0.14 0.16 -0.55 8.46 8.25 1unnA1 SER 220 HA 0.06 0.12 0.48 -0.75 4.49 4.40 1unnA1 SER 220 HB2 0.05 0.00 0.18 -0.04 3.95 4.15 1unnA1 SER 220 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.93 1unnA1 ASN 221 H -0.25 -0.06 -0.10 -0.55 8.53 7.57 1unnA1 ASN 221 HA -0.12 0.28 0.89 -0.75 4.76 5.07 1unnA1 ASN 221 HB2 -0.21 0.01 -0.03 -0.04 2.88 2.61 1unnA1 ASN 221 HB3 -0.13 0.04 0.17 -0.04 2.79 2.83 1unnA1 ASN 221 HD21 -0.02 -0.02 -0.13 -0.04 7.03 6.81 1unnA1 ASN 221 HD22 -0.04 0.12 -0.10 -0.04 7.74 7.68 1unnA1 ASN 222 H -0.51 0.05 -0.10 -0.55 8.53 7.42 1unnA1 ASN 222 HA -0.44 0.32 0.84 -0.75 4.76 4.72 1unnA1 ASN 222 HB2 -2.75 -0.16 -0.11 -0.04 2.88 -0.18 1unnA1 ASN 222 HB3 -0.92 0.15 0.00 -0.04 2.79 1.98 1unnA1 ASN 222 HD21 -0.30 -0.01 -0.12 -0.04 7.03 6.56 1unnA1 ASN 222 HD22 -0.37 0.06 -0.25 -0.04 7.74 7.15 1unnA1 ILE 223 H -0.31 0.69 0.35 -0.55 8.25 8.43 1unnA1 ILE 223 HA -0.12 0.21 0.90 -0.75 4.18 4.41 1unnA1 ILE 223 HB -0.16 -0.00 -0.00 -0.04 1.89 1.68 1unnA1 ILE 223 HG12 -0.08 0.01 -0.20 -0.04 1.49 1.18 1unnA1 ILE 223 HG13 -0.10 0.07 0.05 -0.04 1.21 1.19 1unnA1 ILE 223 HG23 -0.15 0.01 -0.05 -0.04 0.93 0.70 1unnA1 ILE 223 HD13 -0.30 -0.01 -0.12 -0.04 0.88 0.41 1unnA1 ARG 224 H 0.11 0.71 0.41 -0.55 8.46 9.13 1unnA1 ARG 224 HA 0.03 0.44 1.09 -0.75 4.34 5.14 1unnA1 ARG 224 HB2 0.55 -0.06 -0.07 -0.04 1.90 2.28 1unnA1 ARG 224 HB3 0.27 -0.12 0.13 -0.04 1.80 2.04 1unnA1 ARG 224 HG2 0.09 -0.03 -0.23 -0.04 1.67 1.47 1unnA1 ARG 224 HG3 0.01 0.17 -0.05 -0.04 1.67 1.75 1unnA1 ARG 224 HD2 -0.00 -0.07 -0.10 -0.04 3.22 3.00 1unnA1 ARG 224 HD3 -0.03 -0.01 -0.13 -0.04 3.22 3.01 1unnA1 ALA 225 H 0.11 0.75 0.38 -0.55 8.40 9.09 1unnA1 ALA 225 HA 0.09 0.30 1.06 -0.75 4.34 5.03 1unnA1 ALA 225 HB3 0.16 -0.02 0.03 -0.04 1.41 1.54 1unnA1 HIS 226 H 0.21 0.80 0.40 -0.55 8.41 9.27 1unnA1 HIS 226 HA 0.07 0.25 1.09 -0.75 4.63 5.29 1unnA1 HIS 226 HB2 -0.00 -0.10 0.18 -0.04 3.26 3.30 1unnA1 HIS 226 HB3 0.02 0.07 -0.05 -0.04 3.20 3.19 1unnA1 HIS 226 HD2 -0.01 0.02 -0.32 -0.04 6.97 6.61 1unnA1 HIS 226 HE1 -0.07 -0.02 -0.10 -0.04 7.75 7.53 1unnA1 VAL 227 H 0.16 0.65 0.23 -0.55 8.24 8.74 1unnA1 VAL 227 HA 0.09 0.29 0.93 -0.75 4.13 4.69 1unnA1 VAL 227 HB 0.08 -0.00 0.12 -0.04 2.12 2.27 1unnA1 VAL 227 HG13 0.03 0.01 -0.10 -0.04 0.97 0.88 1unnA1 VAL 227 HG23 0.04 0.00 -0.21 -0.04 0.95 0.75 1unnA1 GLY 228 H 0.09 0.17 0.12 -0.55 8.43 8.26 1unnA1 GLY 228 HA2 0.08 0.01 0.38 -0.51 4.01 3.97 1unnA1 GLY 228 HA3 0.16 -0.02 0.46 -0.51 4.01 4.10 1unnA1 ASP 229 H 0.20 0.12 0.25 -0.55 8.40 8.42 1unnA1 ASP 229 HA -0.07 0.20 0.77 -0.75 4.63 4.77 1unnA1 ASP 229 HB2 -0.29 0.00 0.27 -0.04 2.71 2.64 1unnA1 ASP 229 HB3 -0.24 0.06 0.37 -0.04 2.70 2.85 1unnA1 PHE 230 H 0.24 0.54 -0.28 -0.55 8.34 8.30 1unnA1 PHE 230 HA -0.01 0.36 1.16 -0.75 4.62 5.38 1unnA1 PHE 230 HB2 0.01 0.05 0.14 -0.04 3.15 3.31 1unnA1 PHE 230 HB3 0.02 0.01 -0.00 -0.04 3.06 3.04 1unnA1 PHE 230 HD2 0.01 0.03 0.00 -0.04 7.28 7.28 1unnA1 PHE 230 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.28 1unnA1 PHE 230 HZ 0.01 -0.06 -0.14 -0.04 7.32 7.09 1unnA1 ILE 231 H 0.09 0.62 0.32 -0.55 8.25 8.73 1unnA1 ILE 231 HA -0.09 0.21 1.01 -0.75 4.18 4.55 1unnA1 ILE 231 HB -0.11 -0.06 0.12 -0.04 1.89 1.80 1unnA1 ILE 231 HG12 -0.16 0.09 -0.58 -0.04 1.49 0.80 1unnA1 ILE 231 HG13 -0.13 -0.00 -0.23 -0.04 1.21 0.81 1unnA1 ILE 231 HG23 -0.44 -0.01 -0.19 -0.04 0.93 0.25 1unnA1 ILE 231 HD13 -0.55 -0.01 -0.13 -0.04 0.88 0.15 1unnA1 PHE 232 H 0.16 0.72 0.40 -0.55 8.34 9.07 1unnA1 PHE 232 HA 0.02 0.29 1.17 -0.75 4.62 5.35 1unnA1 PHE 232 HB2 0.02 0.01 0.08 -0.04 3.15 3.22 1unnA1 PHE 232 HB3 0.01 -0.01 0.20 -0.04 3.06 3.22 1unnA1 PHE 232 HD2 -0.00 -0.00 -0.06 -0.04 7.28 7.18 1unnA1 PHE 232 HE2 -0.02 -0.04 -0.14 -0.04 7.38 7.13 1unnA1 PHE 232 HZ -0.01 -0.10 -0.02 -0.04 7.32 7.14 1unnA1 THR 233 H -0.54 0.76 0.46 -0.55 8.28 8.41 1unnA1 THR 233 HA -0.33 0.34 1.30 -0.75 4.39 4.96 1unnA1 THR 233 HB -0.10 -0.09 0.09 -0.04 4.32 4.18 1unnA1 THR 233 HG23 0.12 0.01 -0.11 -0.04 1.22 1.20 1unnA1 SER 234 H -0.37 0.67 0.44 -0.55 8.46 8.65 1unnA1 SER 234 HA -0.26 0.18 1.18 -0.75 4.49 4.83 1unnA1 SER 234 HB2 -0.23 -0.05 -0.05 -0.04 3.95 3.58 1unnA1 SER 234 HB3 -0.15 -0.07 0.07 -0.04 3.93 3.75 1unnA1 LYS 235 H -0.12 0.62 0.38 -0.55 8.42 8.74 1unnA1 LYS 235 HA -0.22 0.16 0.94 -0.75 4.32 4.45 1unnA1 LYS 235 HB2 -0.07 -0.08 0.18 -0.04 1.87 1.87 1unnA1 LYS 235 HB3 -0.09 0.08 0.20 -0.04 1.79 1.93 1unnA1 LYS 235 HG2 -0.13 -0.02 0.13 -0.04 1.46 1.40 1unnA1 LYS 235 HG3 -0.11 0.04 0.16 -0.04 1.46 1.51 1unnA1 LYS 235 HD2 -0.06 -0.06 0.09 -0.04 1.69 1.61 1unnA1 LYS 235 HD3 -0.06 0.18 0.24 -0.04 1.68 2.00 1unnA1 LYS 235 HE2 -0.04 -0.06 0.12 -0.04 2.99 2.97 1unnA1 LYS 235 HE3 -0.06 0.03 0.09 -0.04 2.99 3.01 1unnA1 LEU 236 H -0.14 0.47 0.17 -0.55 8.37 8.32 1unnA1 LEU 236 HA -0.04 0.16 0.79 -0.75 4.35 4.50 1unnA1 LEU 236 HB2 -0.08 -0.04 -0.08 -0.04 1.64 1.40 1unnA1 LEU 236 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 1unnA1 LEU 236 HG -0.20 -0.12 -0.57 -0.04 1.64 0.71 1unnA1 LEU 236 HD13 -0.09 -0.00 -0.30 -0.04 0.93 0.50 1unnA1 LEU 236 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.50 1unnA1 VAL 237 H 0.06 0.74 0.30 -0.55 8.24 8.79 1unnA1 VAL 237 HA 0.07 0.10 0.68 -0.75 4.13 4.23 1unnA1 VAL 237 HB 0.16 -0.03 0.02 -0.04 2.12 2.22 1unnA1 VAL 237 HG13 0.34 -0.01 -0.36 -0.04 0.97 0.89 1unnA1 VAL 237 HG23 0.10 0.03 -0.16 -0.04 0.95 0.88 1unnA1 ASP 238 H 0.08 0.18 0.08 -0.55 8.40 8.19 1unnA1 ASP 238 HA 0.07 0.16 0.69 -0.75 4.63 4.79 1unnA1 ASP 238 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1unnA1 ASP 238 HB3 0.02 -0.03 0.22 -0.04 2.70 2.87 1unnA1 GLY 239 H 0.12 0.47 0.11 -0.55 8.43 8.59 1unnA1 GLY 239 HA2 0.14 0.08 0.40 -0.51 4.01 4.11 1unnA1 GLY 239 HA3 0.22 -0.02 0.21 -0.51 4.01 3.91 1unnA1 ARG 240 H -0.26 0.12 0.06 -0.55 8.46 7.82 1unnA1 ARG 240 HA -0.07 0.22 1.02 -0.75 4.34 4.75 1unnA1 ARG 240 HB2 -0.13 -0.02 0.05 -0.04 1.90 1.77 1unnA1 ARG 240 HB3 -0.30 -0.05 0.10 -0.04 1.80 1.51 1unnA1 ARG 240 HG2 -0.13 -0.05 -0.14 -0.04 1.67 1.30 1unnA1 ARG 240 HG3 -0.08 0.18 -0.14 -0.04 1.67 1.58 1unnA1 ARG 240 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 1unnA1 ARG 240 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.14 1unnA1 PHE 241 H 0.11 0.16 0.01 -0.55 8.34 8.07 1unnA1 PHE 241 HA -0.05 0.10 0.39 -0.75 4.62 4.31 1unnA1 PHE 241 HB2 0.01 -0.01 -0.01 -0.04 3.15 3.10 1unnA1 PHE 241 HB3 -0.01 -0.03 -0.07 -0.04 3.06 2.92 1unnA1 PHE 241 HD2 0.06 0.12 -0.13 -0.04 7.28 7.29 1unnA1 PHE 241 HE2 0.03 0.03 -0.04 -0.04 7.38 7.36 1unnA1 PHE 241 HZ -0.02 -0.11 -0.07 -0.04 7.32 7.08 1unnA1 PRO 242 HA -0.14 0.03 0.28 -0.51 4.44 4.10 1unnA1 PRO 242 HB2 -0.13 0.01 -0.34 -0.04 2.28 1.78 1unnA1 PRO 242 HB3 -0.14 0.02 -0.01 -0.04 2.02 1.85 1unnA1 PRO 242 HG2 -0.65 0.02 -0.04 -0.04 2.03 1.32 1unnA1 PRO 242 HG3 -0.27 0.03 -0.02 -0.04 2.03 1.72 1unnA1 PRO 242 HD2 -1.88 0.12 0.11 -0.04 3.68 1.99 1unnA1 PRO 242 HD3 -0.32 0.15 0.10 -0.04 3.65 3.54 1unnA1 ASP 243 H -0.06 0.13 0.09 -0.55 8.40 8.01 1unnA1 ASP 243 HA -0.02 0.14 0.60 -0.75 4.63 4.60 1unnA1 ASP 243 HB2 -0.07 0.09 0.09 -0.04 2.71 2.79 1unnA1 ASP 243 HB3 -0.08 -0.01 0.19 -0.04 2.70 2.76 1unnA1 TYR 244 H 0.09 0.31 0.14 -0.55 8.29 8.28 1unnA1 TYR 244 HA 0.03 0.06 0.13 -0.75 4.56 4.02 1unnA1 TYR 244 HB2 0.03 0.03 -0.02 -0.04 3.06 3.06 1unnA1 TYR 244 HB3 0.10 0.07 0.05 -0.04 2.98 3.15 1unnA1 TYR 244 HD2 0.00 0.01 -0.27 -0.04 7.15 6.85 1unnA1 TYR 244 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.69 1unnA1 ARG 245 H -0.63 0.05 -0.43 -0.55 8.46 6.90 1unnA1 ARG 245 HA -0.11 0.10 0.21 -0.75 4.34 3.79 1unnA1 ARG 245 HB2 -0.28 -0.03 -0.00 -0.04 1.90 1.54 1unnA1 ARG 245 HB3 -0.16 0.06 -0.03 -0.04 1.80 1.64 1unnA1 ARG 245 HG2 -0.26 0.06 -0.05 -0.04 1.67 1.38 1unnA1 ARG 245 HG3 -1.53 -0.09 -0.05 -0.04 1.67 -0.04 1unnA1 ARG 245 HD2 -0.18 0.01 -0.04 -0.04 3.22 2.97 1unnA1 ARG 245 HD3 -0.14 0.02 -0.05 -0.04 3.22 3.02 1unnA1 ARG 246 H -0.10 0.37 -0.27 -0.55 8.46 7.90 1unnA1 ARG 246 HA -0.03 0.10 0.19 -0.75 4.34 3.84 1unnA1 ARG 246 HB2 -0.04 0.08 0.05 -0.04 1.90 1.94 1unnA1 ARG 246 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.79 1unnA1 ARG 246 HG2 -0.05 0.01 -0.04 -0.04 1.67 1.55 1unnA1 ARG 246 HG3 -0.08 -0.08 0.01 -0.04 1.67 1.47 1unnA1 ARG 246 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1unnA1 ARG 246 HD3 -0.06 -0.05 0.02 -0.04 3.22 3.10 1unnA1 VAL 247 H 0.02 0.28 -0.61 -0.55 8.24 7.38 1unnA1 VAL 247 HA 0.02 0.20 0.78 -0.75 4.13 4.38 1unnA1 VAL 247 HB 0.03 -0.03 -0.09 -0.04 2.12 1.98 1unnA1 VAL 247 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 1unnA1 VAL 247 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 1unnA1 LEU 248 H 0.07 0.24 -0.16 -0.55 8.37 7.97 1unnA1 LEU 248 HA 0.06 0.00 0.46 -0.75 4.35 4.12 1unnA1 LEU 248 HB2 0.06 0.07 -0.04 -0.04 1.64 1.68 1unnA1 LEU 248 HB3 0.07 0.03 -0.05 -0.04 1.64 1.64 1unnA1 LEU 248 HG 0.18 0.11 0.00 -0.04 1.64 1.90 1unnA1 LEU 248 HD13 0.16 -0.02 -0.07 -0.04 0.93 0.96 1unnA1 LEU 248 HD23 0.10 -0.03 -0.14 -0.04 0.89 0.79 1unnA1 PRO 249 HA 0.03 -0.03 0.32 -0.51 4.44 4.25 1unnA1 PRO 249 HB2 0.04 0.01 -0.11 -0.04 2.28 2.18 1unnA1 PRO 249 HB3 0.04 0.02 -0.05 -0.04 2.02 1.99 1unnA1 PRO 249 HG2 0.06 -0.02 -0.10 -0.04 2.03 1.93 1unnA1 PRO 249 HG3 0.06 0.05 -0.26 -0.04 2.03 1.85 1unnA1 PRO 249 HD2 0.05 0.07 0.08 -0.04 3.68 3.84 1unnA1 PRO 249 HD3 0.06 0.14 0.10 -0.04 3.65 3.91 1unnA1 LYS 250 H 0.02 0.00 0.11 -0.55 8.42 8.00 1unnA1 LYS 250 HA 0.02 0.14 0.38 -0.75 4.32 4.11 1unnA1 LYS 250 HB2 0.01 -0.12 0.12 -0.04 1.87 1.84 1unnA1 LYS 250 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1unnA1 LYS 250 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1unnA1 LYS 250 HG3 0.01 0.22 0.01 -0.04 1.46 1.66 1unnA1 LYS 250 HD2 0.01 -0.08 0.05 -0.04 1.69 1.63 1unnA1 LYS 250 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1unnA1 LYS 250 HE2 0.02 0.20 -0.04 -0.04 2.99 3.13 1unnA1 LYS 250 HE3 0.02 0.00 0.20 -0.04 2.99 3.17 1unnA1 ASN 251 H 0.02 0.02 -0.16 -0.55 8.53 7.86 1unnA1 ASN 251 HA 0.03 0.41 1.04 -0.75 4.76 5.49 1unnA1 ASN 251 HB2 0.02 -0.09 -0.32 -0.04 2.88 2.45 1unnA1 ASN 251 HB3 0.02 -0.07 0.08 -0.04 2.79 2.78 1unnA1 ASN 251 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.93 1unnA1 ASN 251 HD22 0.03 -0.06 -0.18 -0.04 7.74 7.49 1unnA1 PRO 252 HA -0.03 0.11 0.34 -0.51 4.44 4.36 1unnA1 PRO 252 HB2 -0.06 -0.00 0.03 -0.04 2.28 2.21 1unnA1 PRO 252 HB3 -0.01 0.01 -0.24 -0.04 2.02 1.75 1unnA1 PRO 252 HG2 0.07 0.03 -0.04 -0.04 2.03 2.05 1unnA1 PRO 252 HG3 0.04 0.06 -0.18 -0.04 2.03 1.91 1unnA1 PRO 252 HD2 0.06 0.10 -0.02 -0.04 3.68 3.79 1unnA1 PRO 252 HD3 0.04 0.28 -0.79 -0.04 3.65 3.13 1unnA1 ASP 253 H -0.05 0.24 0.40 -0.55 8.40 8.45 1unnA1 ASP 253 HA 0.00 0.22 0.94 -0.75 4.63 5.03 1unnA1 ASP 253 HB2 0.02 -0.06 0.16 -0.04 2.71 2.79 1unnA1 ASP 253 HB3 0.01 0.05 -0.00 -0.04 2.70 2.72 1unnA1 LYS 254 H -0.18 0.47 0.17 -0.55 8.42 8.32 1unnA1 LYS 254 HA 0.03 0.11 0.91 -0.75 4.32 4.61 1unnA1 LYS 254 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 1unnA1 LYS 254 HB3 0.28 -0.02 -0.10 -0.04 1.79 1.92 1unnA1 LYS 254 HG2 0.20 -0.09 -0.01 -0.04 1.46 1.52 1unnA1 LYS 254 HG3 0.06 -0.01 -0.19 -0.04 1.46 1.27 1unnA1 LYS 254 HD2 0.06 -0.02 -0.24 -0.04 1.69 1.45 1unnA1 LYS 254 HD3 0.16 0.02 -0.16 -0.04 1.68 1.66 1unnA1 LYS 254 HE2 0.07 -0.01 -0.10 -0.04 2.99 2.91 1unnA1 LYS 254 HE3 0.09 -0.09 -0.05 -0.04 2.99 2.90 1unnA1 HIS 255 H 0.19 0.17 0.18 -0.55 8.41 8.41 1unnA1 HIS 255 HA 0.12 0.34 1.13 -0.75 4.63 5.46 1unnA1 HIS 255 HB2 0.06 -0.08 0.07 -0.04 3.26 3.28 1unnA1 HIS 255 HB3 0.07 0.03 -0.09 -0.04 3.20 3.17 1unnA1 HIS 255 HD2 0.03 -0.01 -0.20 -0.04 6.97 6.75 1unnA1 HIS 255 HE1 0.04 0.05 -0.10 -0.04 7.75 7.70 1unnA1 LEU 256 H 0.16 0.75 0.40 -0.55 8.37 9.14 1unnA1 LEU 256 HA 0.28 0.27 1.00 -0.75 4.35 5.16 1unnA1 LEU 256 HB2 -0.01 -0.03 -0.10 -0.04 1.64 1.45 1unnA1 LEU 256 HB3 0.05 -0.05 0.11 -0.04 1.64 1.71 1unnA1 LEU 256 HG 0.06 0.05 -0.14 -0.04 1.64 1.58 1unnA1 LEU 256 HD13 -0.19 -0.01 -0.17 -0.04 0.93 0.51 1unnA1 LEU 256 HD23 0.04 -0.02 -0.39 -0.04 0.89 0.48 1unnA1 GLU 257 H 0.12 0.60 0.42 -0.55 8.60 9.19 1unnA1 GLU 257 HA 0.07 0.40 1.27 -0.75 4.29 5.28 1unnA1 GLU 257 HB2 0.06 -0.10 0.12 -0.04 2.09 2.13 1unnA1 GLU 257 HB3 0.05 -0.03 0.04 -0.04 1.99 2.01 1unnA1 GLU 257 HG2 0.07 0.08 -0.08 -0.04 2.34 2.37 1unnA1 GLU 257 HG3 0.07 -0.01 -0.09 -0.04 2.34 2.27 1unnA1 ALA 258 H 0.04 0.62 0.36 -0.55 8.40 8.88 1unnA1 ALA 258 HA 0.03 0.13 0.97 -0.75 4.34 4.72 1unnA1 ALA 258 HB3 0.03 0.01 -0.22 -0.04 1.41 1.19 1unnA1 GLY 259 H 0.01 0.19 0.20 -0.55 8.43 8.28 1unnA1 GLY 259 HA2 0.01 0.21 0.61 -0.51 4.01 4.34 1unnA1 GLY 259 HA3 0.01 0.00 0.45 -0.51 4.01 3.96 1unnA1 CYS 260 H 0.01 0.70 0.28 -0.55 8.50 8.95 1unnA1 CYS 260 HA 0.02 0.06 0.23 -0.75 4.58 4.13 1unnA1 CYS 260 HB2 0.01 -0.11 -0.34 -0.04 2.97 2.48 1unnA1 CYS 260 HB3 0.00 0.25 0.11 -0.04 2.97 3.29 1unnA1 ASP 261 H 0.00 0.16 -0.01 -0.55 8.40 8.00 1unnA1 ASP 261 HA 0.00 0.14 0.15 -0.75 4.63 4.17 1unnA1 ASP 261 HB2 -0.00 0.09 0.08 -0.04 2.71 2.83 1unnA1 ASP 261 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 1unnA1 LEU 262 H 0.00 0.07 -0.17 -0.55 8.37 7.73 1unnA1 LEU 262 HA -0.01 0.09 0.43 -0.75 4.35 4.10 1unnA1 LEU 262 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1unnA1 LEU 262 HB3 -0.02 0.05 0.00 -0.04 1.64 1.63 1unnA1 LEU 262 HG -0.01 -0.04 0.03 -0.04 1.64 1.57 1unnA1 LEU 262 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 1unnA1 LEU 262 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 1unnA1 LEU 263 H 0.01 0.52 -0.30 -0.55 8.37 8.05 1unnA1 LEU 263 HA -0.06 0.01 0.45 -0.75 4.35 4.00 1unnA1 LEU 263 HB2 0.04 0.07 -0.04 -0.04 1.64 1.67 1unnA1 LEU 263 HB3 0.08 0.12 0.02 -0.04 1.64 1.82 1unnA1 LEU 263 HG 0.41 -0.03 -0.23 -0.04 1.64 1.75 1unnA1 LEU 263 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1unnA1 LEU 263 HD23 0.12 -0.00 -0.19 -0.04 0.89 0.77 1unnA1 LYS 264 H 0.05 0.64 -0.06 -0.55 8.42 8.48 1unnA1 LYS 264 HA 0.16 0.01 0.32 -0.75 4.32 4.05 1unnA1 LYS 264 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1unnA1 LYS 264 HB3 0.01 0.06 0.06 -0.04 1.79 1.89 1unnA1 LYS 264 HG2 0.02 -0.06 -0.25 -0.04 1.46 1.14 1unnA1 LYS 264 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1unnA1 LYS 264 HD2 -0.04 0.04 -0.16 -0.04 1.69 1.49 1unnA1 LYS 264 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 1unnA1 LYS 264 HE2 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1unnA1 LYS 264 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 1unnA1 GLN 265 H 0.01 0.59 -0.19 -0.55 8.47 8.33 1unnA1 GLN 265 HA 0.01 0.06 0.40 -0.75 4.36 4.08 1unnA1 GLN 265 HB2 -0.01 0.05 0.05 -0.04 2.15 2.19 1unnA1 GLN 265 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.92 1unnA1 GLN 265 HG2 -0.00 0.24 0.06 -0.04 2.40 2.66 1unnA1 GLN 265 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.28 1unnA1 GLN 265 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 1unnA1 GLN 265 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1unnA1 ALA 266 H -0.05 0.54 -0.27 -0.55 8.40 8.07 1unnA1 ALA 266 HA -0.07 0.02 0.57 -0.75 4.34 4.11 1unnA1 ALA 266 HB3 -0.18 0.02 0.07 -0.04 1.41 1.28 1unnA1 PHE 267 H -0.05 0.62 -0.12 -0.55 8.34 8.23 1unnA1 PHE 267 HA -0.01 -0.00 0.27 -0.75 4.62 4.13 1unnA1 PHE 267 HB2 -0.03 0.12 0.06 -0.04 3.15 3.25 1unnA1 PHE 267 HB3 -0.03 -0.03 -0.18 -0.04 3.06 2.78 1unnA1 PHE 267 HD2 -0.02 0.02 -0.16 -0.04 7.28 7.08 1unnA1 PHE 267 HE2 -0.01 -0.01 -0.17 -0.04 7.38 7.15 1unnA1 PHE 267 HZ -0.02 -0.01 -0.16 -0.04 7.32 7.09 1unnA1 ALA 268 H 0.09 0.64 -0.24 -0.55 8.40 8.35 1unnA1 ALA 268 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1unnA1 ALA 268 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1unnA1 ARG 269 H 0.01 0.49 -0.30 -0.55 8.46 8.10 1unnA1 ARG 269 HA 0.01 0.06 0.29 -0.75 4.34 3.94 1unnA1 ARG 269 HB2 -0.02 0.08 0.11 -0.04 1.90 2.03 1unnA1 ARG 269 HB3 -0.01 -0.06 -0.09 -0.04 1.80 1.61 1unnA1 ARG 269 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 1unnA1 ARG 269 HG3 -0.01 0.16 0.04 -0.04 1.67 1.83 1unnA1 ARG 269 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1unnA1 ARG 269 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1unnA1 ALA 270 H 0.01 0.64 -0.15 -0.55 8.40 8.35 1unnA1 ALA 270 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 1unnA1 ALA 270 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 1unnA1 ALA 271 H 0.07 0.61 -0.46 -0.55 8.40 8.07 1unnA1 ALA 271 HA 0.05 -0.05 0.11 -0.75 4.34 3.69 1unnA1 ALA 271 HB3 0.03 0.04 -0.02 -0.04 1.41 1.43 1unnA1 ILE 272 H 0.02 0.39 -0.58 -0.55 8.25 7.52 1unnA1 ILE 272 HA 0.01 -0.02 0.30 -0.75 4.18 3.72 1unnA1 ILE 272 HB 0.01 0.10 0.01 -0.04 1.89 1.97 1unnA1 ILE 272 HG12 0.00 -0.08 0.03 -0.04 1.49 1.40 1unnA1 ILE 272 HG13 0.01 0.19 0.14 -0.04 1.21 1.50 1unnA1 ILE 272 HG23 0.00 -0.04 -0.09 -0.04 0.93 0.77 1unnA1 ILE 272 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 1unnA1 LEU 273 H 0.02 0.50 -0.39 -0.55 8.37 7.96 1unnA1 LEU 273 HA 0.01 0.17 0.82 -0.75 4.35 4.60 1unnA1 LEU 273 HB2 0.01 0.03 -0.16 -0.04 1.64 1.48 1unnA1 LEU 273 HB3 0.01 -0.10 -0.15 -0.04 1.64 1.36 1unnA1 LEU 273 HG 0.01 0.03 -0.24 -0.04 1.64 1.39 1unnA1 LEU 273 HD13 0.00 -0.03 -0.21 -0.04 0.93 0.64 1unnA1 LEU 273 HD23 0.01 0.04 -0.18 -0.04 0.89 0.71 1unnA1 SER 274 H 0.02 0.53 -0.45 -0.55 8.46 8.01 1unnA1 SER 274 HA 0.03 0.08 0.69 -0.75 4.49 4.53 1unnA1 SER 274 HB2 0.03 -0.15 -0.17 -0.04 3.95 3.61 1unnA1 SER 274 HB3 0.04 0.00 -0.11 -0.04 3.93 3.82 1unnA1 ASN 275 H 0.04 0.17 0.11 -0.55 8.53 8.31 1unnA1 ASN 275 HA 0.05 0.03 0.49 -0.75 4.76 4.57 1unnA1 ASN 275 HB2 0.09 0.21 0.26 -0.04 2.88 3.40 1unnA1 ASN 275 HB3 0.13 -0.22 0.26 -0.04 2.79 2.92 1unnA1 ASN 275 HD21 0.31 0.05 0.10 -0.04 7.03 7.45 1unnA1 ASN 275 HD22 0.13 0.10 0.13 -0.04 7.74 8.06 1unnA1 GLU 276 H 0.01 0.12 0.23 -0.55 8.60 8.40 1unnA1 GLU 276 HA -0.03 0.21 0.38 -0.75 4.29 4.10 1unnA1 GLU 276 HB2 -0.03 -0.10 0.15 -0.04 2.09 2.07 1unnA1 GLU 276 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.93 1unnA1 GLU 276 HG2 -0.02 0.07 0.06 -0.04 2.34 2.41 1unnA1 GLU 276 HG3 -0.01 0.07 0.10 -0.04 2.34 2.46 1unnA1 LYS 277 H -0.09 -0.05 -0.14 -0.55 8.42 7.59 1unnA1 LYS 277 HA -0.22 0.22 0.72 -0.75 4.32 4.28 1unnA1 LYS 277 HB2 -0.29 0.01 0.08 -0.04 1.87 1.63 1unnA1 LYS 277 HB3 -0.57 -0.08 0.11 -0.04 1.79 1.21 1unnA1 LYS 277 HG2 -1.41 0.02 -0.24 -0.04 1.46 -0.21 1unnA1 LYS 277 HG3 -0.46 0.04 0.04 -0.04 1.46 1.04 1unnA1 LYS 277 HD2 -0.31 -0.01 0.01 -0.04 1.69 1.34 1unnA1 LYS 277 HD3 -0.92 -0.02 -0.01 -0.04 1.68 0.68 1unnA1 LYS 277 HE2 -0.34 0.01 -0.02 -0.04 2.99 2.60 1unnA1 LYS 277 HE3 -0.21 0.02 0.00 -0.04 2.99 2.76 1unnA1 PHE 278 H 0.04 -0.10 -0.09 -0.55 8.34 7.64 1unnA1 PHE 278 HA -0.06 0.24 0.39 -0.75 4.62 4.43 1unnA1 PHE 278 HB2 -0.04 -0.08 0.13 -0.04 3.15 3.13 1unnA1 PHE 278 HB3 -0.05 0.04 0.09 -0.04 3.06 3.10 1unnA1 PHE 278 HD2 -0.03 -0.01 0.03 -0.04 7.28 7.23 1unnA1 PHE 278 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 1unnA1 PHE 278 HZ -0.01 0.02 -0.01 -0.04 7.32 7.29 1unnA1 ARG 279 H 0.05 0.33 -0.01 -0.55 8.46 8.28 1unnA1 ARG 279 HA -0.00 0.17 0.22 -0.75 4.34 3.97 1unnA1 ARG 279 HB2 -0.13 0.13 -0.23 -0.04 1.90 1.63 1unnA1 ARG 279 HB3 -0.09 -0.25 0.18 -0.04 1.80 1.61 1unnA1 ARG 279 HG2 -0.07 0.07 -0.48 -0.04 1.67 1.14 1unnA1 ARG 279 HG3 -0.10 -0.02 -0.15 -0.04 1.67 1.36 1unnA1 ARG 279 HD2 -0.02 0.06 -0.09 -0.04 3.22 3.13 1unnA1 ARG 279 HD3 -0.04 0.12 -0.05 -0.04 3.22 3.21 1unnA1 GLY 280 H 0.06 -0.07 -0.18 -0.55 8.43 7.69 1unnA1 GLY 280 HA2 -0.00 0.18 0.24 -0.51 4.01 3.92 1unnA1 GLY 280 HA3 0.00 -0.02 0.22 -0.51 4.01 3.71 1unnA1 VAL 281 H 0.05 0.66 0.51 -0.55 8.24 8.91 1unnA1 VAL 281 HA 0.07 0.24 1.12 -0.75 4.13 4.81 1unnA1 VAL 281 HB 0.19 0.06 0.04 -0.04 2.12 2.36 1unnA1 VAL 281 HG13 0.12 -0.00 -0.22 -0.04 0.97 0.83 1unnA1 VAL 281 HG23 0.26 -0.00 -0.10 -0.04 0.95 1.06 1unnA1 ARG 282 H 0.09 0.63 0.40 -0.55 8.46 9.03 1unnA1 ARG 282 HA -0.05 0.19 0.90 -0.75 4.34 4.63 1unnA1 ARG 282 HB2 0.09 -0.02 0.14 -0.04 1.90 2.07 1unnA1 ARG 282 HB3 -0.28 0.02 -0.08 -0.04 1.80 1.42 1unnA1 ARG 282 HG2 -0.10 0.01 -0.16 -0.04 1.67 1.38 1unnA1 ARG 282 HG3 -0.01 -0.03 -0.25 -0.04 1.67 1.34 1unnA1 ARG 282 HD2 0.09 0.01 -0.09 -0.04 3.22 3.19 1unnA1 ARG 282 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 1unnA1 LEU 283 H -0.10 0.70 0.44 -0.55 8.37 8.86 1unnA1 LEU 283 HA 0.11 0.30 1.09 -0.75 4.35 5.09 1unnA1 LEU 283 HB2 0.11 0.09 0.23 -0.04 1.64 2.03 1unnA1 LEU 283 HB3 0.09 -0.03 -0.05 -0.04 1.64 1.61 1unnA1 LEU 283 HG 0.30 0.01 -0.11 -0.04 1.64 1.81 1unnA1 LEU 283 HD13 0.41 -0.02 -0.30 -0.04 0.93 0.98 1unnA1 LEU 283 HD23 0.29 -0.01 -0.15 -0.04 0.89 0.98 1unnA1 TYR 284 H 0.23 0.71 0.39 -0.55 8.29 9.07 1unnA1 TYR 284 HA -0.01 0.26 1.17 -0.75 4.56 5.23 1unnA1 TYR 284 HB2 -0.01 -0.09 0.22 -0.04 3.06 3.14 1unnA1 TYR 284 HB3 -0.01 0.03 -0.04 -0.04 2.98 2.92 1unnA1 TYR 284 HD2 -0.00 0.09 -0.15 -0.04 7.15 7.05 1unnA1 TYR 284 HE2 -0.00 -0.01 -0.13 -0.04 6.85 6.67 1unnA1 VAL 285 H 0.01 0.78 0.35 -0.55 8.24 8.83 1unnA1 VAL 285 HA -0.08 0.25 0.92 -0.75 4.13 4.47 1unnA1 VAL 285 HB -0.83 0.03 -0.06 -0.04 2.12 1.21 1unnA1 VAL 285 HG13 -0.17 -0.01 -0.21 -0.04 0.97 0.54 1unnA1 VAL 285 HG23 -0.20 0.02 -0.05 -0.04 0.95 0.68 1unnA1 SER 286 H 0.04 0.74 0.33 -0.55 8.46 9.02 1unnA1 SER 286 HA 0.22 0.10 0.43 -0.75 4.49 4.48 1unnA1 SER 286 HB2 0.09 -0.11 0.14 -0.04 3.95 4.03 1unnA1 SER 286 HB3 0.09 0.05 -0.16 -0.04 3.93 3.87 1unnA1 GLU 287 H 0.10 0.10 0.12 -0.55 8.60 8.38 1unnA1 GLU 287 HA 0.13 0.15 0.17 -0.75 4.29 3.99 1unnA1 GLU 287 HB2 0.04 0.02 0.15 -0.04 2.09 2.26 1unnA1 GLU 287 HB3 0.05 -0.04 0.19 -0.04 1.99 2.15 1unnA1 GLU 287 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 1unnA1 GLU 287 HG3 0.04 0.06 -0.04 -0.04 2.34 2.35 1unnA1 ASN 288 H 0.16 0.60 0.46 -0.55 8.53 9.21 1unnA1 ASN 288 HA 0.12 -0.10 0.44 -0.75 4.76 4.47 1unnA1 ASN 288 HB2 0.04 0.03 0.00 -0.04 2.88 2.92 1unnA1 ASN 288 HB3 0.05 0.01 0.40 -0.04 2.79 3.21 1unnA1 ASN 288 HD21 0.02 -0.03 0.05 -0.04 7.03 7.03 1unnA1 ASN 288 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1unnA1 GLN 289 H 0.12 0.63 -0.22 -0.55 8.47 8.45 1unnA1 GLN 289 HA 0.03 0.24 1.21 -0.75 4.36 5.08 1unnA1 GLN 289 HB2 0.03 0.09 -0.26 -0.04 2.15 1.97 1unnA1 GLN 289 HB3 0.04 -0.13 -0.24 -0.04 2.02 1.66 1unnA1 GLN 289 HG2 0.00 -0.06 -0.43 -0.04 2.40 1.88 1unnA1 GLN 289 HG3 0.00 0.07 -0.00 -0.04 2.39 2.42 1unnA1 GLN 289 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1unnA1 GLN 289 HE22 0.00 0.04 -0.08 -0.04 7.69 7.61 1unnA1 LEU 290 H -0.01 0.63 0.32 -0.55 8.37 8.77 1unnA1 LEU 290 HA -0.01 0.28 0.99 -0.75 4.35 4.86 1unnA1 LEU 290 HB2 -0.03 -0.02 -0.17 -0.04 1.64 1.38 1unnA1 LEU 290 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 1unnA1 LEU 290 HG -0.07 -0.01 -0.54 -0.04 1.64 0.98 1unnA1 LEU 290 HD13 0.02 0.03 -0.12 -0.04 0.93 0.81 1unnA1 LEU 290 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.59 1unnA1 LYS 291 H 0.07 0.64 0.36 -0.55 8.42 8.94 1unnA1 LYS 291 HA -0.02 0.34 1.20 -0.75 4.32 5.08 1unnA1 LYS 291 HB2 -0.04 -0.02 -0.02 -0.04 1.87 1.74 1unnA1 LYS 291 HB3 0.02 -0.02 0.14 -0.04 1.79 1.88 1unnA1 LYS 291 HG2 0.02 0.01 -0.35 -0.04 1.46 1.10 1unnA1 LYS 291 HG3 -0.05 0.06 -0.01 -0.04 1.46 1.42 1unnA1 LYS 291 HD2 -0.49 -0.04 -0.10 -0.04 1.69 1.02 1unnA1 LYS 291 HD3 -0.19 0.00 -0.11 -0.04 1.68 1.33 1unnA1 LYS 291 HE2 -0.11 -0.00 -0.09 -0.04 2.99 2.75 1unnA1 LYS 291 HE3 -0.11 -0.00 -0.08 -0.04 2.99 2.75 1unnA1 ILE 292 H -0.04 0.67 0.41 -0.55 8.25 8.74 1unnA1 ILE 292 HA 0.08 0.37 1.11 -0.75 4.18 4.98 1unnA1 ILE 292 HB -0.18 -0.07 0.04 -0.04 1.89 1.64 1unnA1 ILE 292 HG12 -0.30 0.03 -0.17 -0.04 1.49 1.01 1unnA1 ILE 292 HG13 -0.22 -0.07 -0.43 -0.04 1.21 0.45 1unnA1 ILE 292 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 1unnA1 ILE 292 HD13 -1.12 -0.02 -0.20 -0.04 0.88 -0.49 1unnA1 THR 293 H 0.14 0.61 0.42 -0.55 8.28 8.89 1unnA1 THR 293 HA 0.04 0.35 1.31 -0.75 4.39 5.34 1unnA1 THR 293 HB 0.07 0.11 0.16 -0.04 4.32 4.62 1unnA1 THR 293 HG23 0.07 -0.02 -0.17 -0.04 1.22 1.06 1unnA1 ALA 294 H 0.04 0.54 0.41 -0.55 8.40 8.84 1unnA1 ALA 294 HA 0.05 0.13 0.86 -0.75 4.34 4.63 1unnA1 ALA 294 HB3 0.04 -0.02 -0.19 -0.04 1.41 1.21 1unnA1 ASN 295 H 0.03 0.28 0.33 -0.55 8.53 8.62 1unnA1 ASN 295 HA 0.02 0.32 0.96 -0.75 4.76 5.31 1unnA1 ASN 295 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 1unnA1 ASN 295 HB3 0.02 -0.01 -0.03 -0.04 2.79 2.72 1unnA1 ASN 295 HD21 0.01 -0.05 -0.09 -0.04 7.03 6.86 1unnA1 ASN 295 HD22 0.01 0.07 -0.13 -0.04 7.74 7.65 1unnA1 ASN 296 H 0.02 0.31 0.31 -0.55 8.53 8.62 1unnA1 ASN 296 HA 0.03 0.16 0.83 -0.75 4.76 5.03 1unnA1 ASN 296 HB2 0.02 -0.08 -0.04 -0.04 2.88 2.74 1unnA1 ASN 296 HB3 0.02 0.23 -0.64 -0.04 2.79 2.36 1unnA1 ASN 296 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 1unnA1 ASN 296 HD22 0.01 0.16 -0.11 -0.04 7.74 7.76 1unnA1 PRO 297 HA 0.02 0.12 0.41 -0.51 4.44 4.47 1unnA1 PRO 297 HB2 0.02 0.03 0.08 -0.04 2.28 2.38 1unnA1 PRO 297 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 1unnA1 PRO 297 HG2 0.06 0.00 0.15 -0.04 2.03 2.20 1unnA1 PRO 297 HG3 0.06 0.08 0.14 -0.04 2.03 2.26 1unnA1 PRO 297 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 1unnA1 PRO 297 HD3 0.05 0.11 0.29 -0.04 3.65 4.06 1unnA1 GLU 298 H 0.02 0.06 -0.34 -0.55 8.60 7.79 1unnA1 GLU 298 HA 0.01 0.14 0.47 -0.75 4.29 4.16 1unnA1 GLU 298 HB2 0.01 -0.03 -0.05 -0.04 2.09 1.98 1unnA1 GLU 298 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 1unnA1 GLU 298 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1unnA1 GLU 298 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1unnA1 GLN 299 H 0.01 0.59 -0.40 -0.55 8.47 8.13 1unnA1 GLN 299 HA 0.01 0.04 0.29 -0.75 4.36 3.94 1unnA1 GLN 299 HB2 0.00 0.21 -0.23 -0.04 2.15 2.10 1unnA1 GLN 299 HB3 0.00 -0.06 0.19 -0.04 2.02 2.11 1unnA1 GLN 299 HG2 0.00 -0.02 0.00 -0.04 2.40 2.35 1unnA1 GLN 299 HG3 0.01 0.13 -0.14 -0.04 2.39 2.35 1unnA1 GLN 299 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 1unnA1 GLN 299 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1unnA1 GLU 300 H 0.01 -0.07 -0.12 -0.55 8.60 7.88 1unnA1 GLU 300 HA 0.00 0.20 0.86 -0.75 4.29 4.60 1unnA1 GLU 300 HB2 0.01 -0.07 -0.07 -0.04 2.09 1.93 1unnA1 GLU 300 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 1unnA1 GLU 300 HG2 0.00 0.08 -0.09 -0.04 2.34 2.30 1unnA1 GLU 300 HG3 0.01 -0.02 -0.42 -0.04 2.34 1.86 1unnA1 GLU 301 H 0.00 0.29 0.23 -0.55 8.60 8.58 1unnA1 GLU 301 HA 0.01 0.32 1.20 -0.75 4.29 5.07 1unnA1 GLU 301 HB2 0.01 0.06 0.02 -0.04 2.09 2.14 1unnA1 GLU 301 HB3 0.01 -0.02 -0.29 -0.04 1.99 1.65 1unnA1 GLU 301 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 1unnA1 GLU 301 HG3 -0.00 -0.00 -0.15 -0.04 2.34 2.15 1unnA1 ALA 302 H 0.02 0.65 0.48 -0.55 8.40 9.00 1unnA1 ALA 302 HA -0.00 0.15 0.92 -0.75 4.34 4.66 1unnA1 ALA 302 HB3 0.01 0.00 -0.02 -0.04 1.41 1.35 1unnA1 GLU 303 H -0.01 0.32 0.24 -0.55 8.60 8.60 1unnA1 GLU 303 HA -0.01 0.33 0.90 -0.75 4.29 4.77 1unnA1 GLU 303 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.02 1unnA1 GLU 303 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 1unnA1 GLU 303 HG2 -0.04 -0.04 -0.38 -0.04 2.34 1.83 1unnA1 GLU 303 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.25 1unnA1 GLU 304 H -0.04 0.66 0.40 -0.55 8.60 9.07 1unnA1 GLU 304 HA -0.05 0.16 0.91 -0.75 4.29 4.56 1unnA1 GLU 304 HB2 -0.12 -0.06 0.09 -0.04 2.09 1.95 1unnA1 GLU 304 HB3 -0.10 0.02 -0.03 -0.04 1.99 1.84 1unnA1 GLU 304 HG2 -0.05 -0.06 -0.37 -0.04 2.34 1.82 1unnA1 GLU 304 HG3 -0.09 0.13 -0.01 -0.04 2.34 2.32 1unnA1 ILE 305 H -0.04 0.25 0.22 -0.55 8.25 8.13 1unnA1 ILE 305 HA -0.04 0.31 1.19 -0.75 4.18 4.89 1unnA1 ILE 305 HB -0.03 -0.03 0.09 -0.04 1.89 1.87 1unnA1 ILE 305 HG12 -0.05 0.05 -0.13 -0.04 1.49 1.32 1unnA1 ILE 305 HG13 -0.04 -0.08 -0.32 -0.04 1.21 0.74 1unnA1 ILE 305 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 1unnA1 ILE 305 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 1unnA1 LEU 306 H -0.04 0.71 0.40 -0.55 8.37 8.89 1unnA1 LEU 306 HA -0.03 0.12 0.91 -0.75 4.35 4.60 1unnA1 LEU 306 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.54 1unnA1 LEU 306 HB3 -0.03 0.06 -0.07 -0.04 1.64 1.56 1unnA1 LEU 306 HG -0.11 -0.05 -0.44 -0.04 1.64 1.01 1unnA1 LEU 306 HD13 -0.15 -0.01 -0.16 -0.04 0.93 0.57 1unnA1 LEU 306 HD23 -0.06 0.03 -0.05 -0.04 0.89 0.77 1unnA1 ASP 307 H -0.01 0.10 0.21 -0.55 8.40 8.15 1unnA1 ASP 307 HA 0.01 0.33 0.98 -0.75 4.63 5.19 1unnA1 ASP 307 HB2 0.01 -0.10 0.17 -0.04 2.71 2.74 1unnA1 ASP 307 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 1unnA1 VAL 308 H 0.04 0.63 0.08 -0.55 8.24 8.43 1unnA1 VAL 308 HA 0.03 0.10 0.89 -0.75 4.13 4.40 1unnA1 VAL 308 HB 0.05 0.19 -0.02 -0.04 2.12 2.31 1unnA1 VAL 308 HG13 0.01 -0.03 -0.40 -0.04 0.97 0.51 1unnA1 VAL 308 HG23 0.06 -0.04 -0.50 -0.04 0.95 0.42 1unnA1 THR 309 H 0.07 0.65 0.34 -0.55 8.28 8.79 1unnA1 THR 309 HA 0.08 0.16 1.13 -0.75 4.39 5.00 1unnA1 THR 309 HB 0.07 -0.07 0.29 -0.04 4.32 4.57 1unnA1 THR 309 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 1unnA1 TYR 310 H 0.13 0.27 0.23 -0.55 8.29 8.37 1unnA1 TYR 310 HA 0.05 0.27 0.80 -0.75 4.56 4.93 1unnA1 TYR 310 HB2 0.04 0.04 -0.25 -0.04 3.06 2.86 1unnA1 TYR 310 HB3 0.03 -0.01 0.07 -0.04 2.98 3.03 1unnA1 TYR 310 HD2 0.04 0.23 -0.26 -0.04 7.15 7.12 1unnA1 TYR 310 HE2 0.03 0.03 -0.41 -0.04 6.85 6.45 1unnA1 SER 311 H -0.38 0.21 0.20 -0.55 8.46 7.94 1unnA1 SER 311 HA -0.20 0.19 1.00 -0.75 4.49 4.73 1unnA1 SER 311 HB2 -0.10 0.03 0.18 -0.04 3.95 4.02 1unnA1 SER 311 HB3 -0.07 0.00 0.02 -0.04 3.93 3.84 1unnA1 GLY 312 H -1.80 -0.02 0.01 -0.55 8.43 6.08 1unnA1 GLY 312 HA2 -0.22 0.12 0.38 -0.51 4.01 3.78 1unnA1 GLY 312 HA3 -0.40 0.02 0.36 -0.51 4.01 3.49 1unnA1 ALA 313 H 0.03 0.09 0.12 -0.55 8.40 8.10 1unnA1 ALA 313 HA 0.05 0.05 0.53 -0.75 4.34 4.22 1unnA1 ALA 313 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1unnA1 GLU 314 H 0.09 0.04 0.17 -0.55 8.60 8.35 1unnA1 GLU 314 HA 0.17 0.26 0.27 -0.75 4.29 4.24 1unnA1 GLU 314 HB2 0.07 -0.06 0.15 -0.04 2.09 2.21 1unnA1 GLU 314 HB3 0.09 0.03 0.06 -0.04 1.99 2.13 1unnA1 GLU 314 HG2 0.12 0.06 0.19 -0.04 2.34 2.67 1unnA1 GLU 314 HG3 0.10 -0.05 0.13 -0.04 2.34 2.48 1unnA1 MET 315 H 0.05 0.48 0.37 -0.55 8.47 8.82 1unnA1 MET 315 HA 0.03 0.08 0.57 -0.75 4.52 4.45 1unnA1 MET 315 HB2 0.00 -0.06 0.11 -0.04 2.15 2.15 1unnA1 MET 315 HB3 0.05 0.18 -0.25 -0.04 2.03 1.96 1unnA1 MET 315 HG2 0.01 0.06 -0.16 -0.04 2.63 2.50 1unnA1 MET 315 HG3 -0.03 -0.06 -0.30 -0.04 2.56 2.13 1unnA1 MET 315 HE3 -0.01 -0.02 -0.38 -0.04 2.10 1.65 1unnA1 GLU 316 H -0.05 0.21 0.25 -0.55 8.60 8.46 1unnA1 GLU 316 HA -0.22 0.44 1.14 -0.75 4.29 4.89 1unnA1 GLU 316 HB2 -0.17 -0.02 -0.01 -0.04 2.09 1.85 1unnA1 GLU 316 HB3 -0.15 -0.06 0.13 -0.04 1.99 1.87 1unnA1 GLU 316 HG2 -0.42 -0.01 -0.08 -0.04 2.34 1.78 1unnA1 GLU 316 HG3 -1.41 0.05 -0.04 -0.04 2.34 0.90 1unnA1 ILE 317 H -0.18 0.65 0.42 -0.55 8.25 8.60 1unnA1 ILE 317 HA -0.17 0.13 0.78 -0.75 4.18 4.16 1unnA1 ILE 317 HB -0.07 -0.02 -0.23 -0.04 1.89 1.53 1unnA1 ILE 317 HG12 -0.73 0.06 -0.09 -0.04 1.49 0.69 1unnA1 ILE 317 HG13 -0.28 0.16 0.24 -0.04 1.21 1.28 1unnA1 ILE 317 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.86 1unnA1 ILE 317 HD13 0.02 0.03 -0.06 -0.04 0.88 0.82 1unnA1 GLY 318 H -0.30 0.35 0.27 -0.55 8.43 8.20 1unnA1 GLY 318 HA2 -0.10 0.28 1.09 -0.51 4.01 4.76 1unnA1 GLY 318 HA3 -0.17 0.03 0.24 -0.51 4.01 3.60 1unnA1 PHE 319 H 0.05 0.68 0.42 -0.55 8.34 8.94 1unnA1 PHE 319 HA -0.03 0.12 1.01 -0.75 4.62 4.97 1unnA1 PHE 319 HB2 -0.06 -0.03 -0.12 -0.04 3.15 2.90 1unnA1 PHE 319 HB3 -0.08 0.08 -0.19 -0.04 3.06 2.82 1unnA1 PHE 319 HD2 0.01 0.01 -0.21 -0.04 7.28 7.06 1unnA1 PHE 319 HE2 0.01 0.02 -0.36 -0.04 7.38 7.01 1unnA1 PHE 319 HZ 0.01 0.03 -0.08 -0.04 7.32 7.23 1unnA1 ASN 320 H 0.10 0.23 0.11 -0.55 8.53 8.43 1unnA1 ASN 320 HA -0.11 0.25 0.62 -0.75 4.76 4.77 1unnA1 ASN 320 HB2 -0.32 0.12 0.13 -0.04 2.88 2.76 1unnA1 ASN 320 HB3 -0.66 -0.01 0.18 -0.04 2.79 2.26 1unnA1 ASN 320 HD21 -0.45 0.03 -0.04 -0.04 7.03 6.53 1unnA1 ASN 320 HD22 -0.49 0.06 0.02 -0.04 7.74 7.28 1unnA1 VAL 321 H -0.06 0.85 0.32 -0.55 8.24 8.80 1unnA1 VAL 321 HA -0.16 0.01 0.23 -0.75 4.13 3.45 1unnA1 VAL 321 HB 0.05 0.09 0.04 -0.04 2.12 2.26 1unnA1 VAL 321 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 1unnA1 VAL 321 HG23 0.06 0.01 -0.08 -0.04 0.95 0.89 1unnA1 SER 322 H -0.17 0.15 -0.25 -0.55 8.46 7.65 1unnA1 SER 322 HA -0.06 0.08 0.40 -0.75 4.49 4.15 1unnA1 SER 322 HB2 -0.03 0.06 0.02 -0.04 3.95 3.95 1unnA1 SER 322 HB3 -0.09 0.04 0.03 -0.04 3.93 3.87 1unnA1 TYR 323 H -0.22 0.18 -0.30 -0.55 8.29 7.40 1unnA1 TYR 323 HA 0.01 0.08 0.34 -0.75 4.56 4.24 1unnA1 TYR 323 HB2 0.01 0.13 0.02 -0.04 3.06 3.17 1unnA1 TYR 323 HB3 0.04 0.00 -0.06 -0.04 2.98 2.92 1unnA1 TYR 323 HD2 0.07 0.04 -0.09 -0.04 7.15 7.13 1unnA1 TYR 323 HE2 -0.08 0.04 -0.02 -0.04 6.85 6.75 1unnA1 VAL 324 H -0.13 0.33 -0.33 -0.55 8.24 7.56 1unnA1 VAL 324 HA -0.27 0.08 0.50 -0.75 4.13 3.69 1unnA1 VAL 324 HB -0.66 0.10 0.02 -0.04 2.12 1.54 1unnA1 VAL 324 HG13 -0.89 -0.02 -0.22 -0.04 0.97 -0.19 1unnA1 VAL 324 HG23 -0.56 0.03 -0.12 -0.04 0.95 0.25 1unnA1 LEU 325 H -0.18 0.60 -0.15 -0.55 8.37 8.09 1unnA1 LEU 325 HA -0.14 -0.02 0.29 -0.75 4.35 3.73 1unnA1 LEU 325 HB2 -0.09 0.08 0.10 -0.04 1.64 1.69 1unnA1 LEU 325 HB3 -0.08 -0.02 -0.08 -0.04 1.64 1.41 1unnA1 LEU 325 HG -0.08 0.02 -0.06 -0.04 1.64 1.48 1unnA1 LEU 325 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1unnA1 LEU 325 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 1unnA1 ASP 326 H -0.15 0.47 -0.41 -0.55 8.40 7.76 1unnA1 ASP 326 HA -0.39 0.02 0.30 -0.75 4.63 3.81 1unnA1 ASP 326 HB2 -0.16 0.13 0.07 -0.04 2.71 2.71 1unnA1 ASP 326 HB3 -1.19 -0.02 -0.12 -0.04 2.70 1.33 1unnA1 VAL 327 H -0.26 0.39 -0.36 -0.55 8.24 7.45 1unnA1 VAL 327 HA -0.59 0.10 0.32 -0.75 4.13 3.21 1unnA1 VAL 327 HB -0.22 0.12 0.11 -0.04 2.12 2.08 1unnA1 VAL 327 HG13 -0.36 -0.02 -0.22 -0.04 0.97 0.33 1unnA1 VAL 327 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 1unnA1 LEU 328 H -0.23 0.49 -0.19 -0.55 8.37 7.90 1unnA1 LEU 328 HA -0.14 -0.02 0.30 -0.75 4.35 3.74 1unnA1 LEU 328 HB2 -0.10 0.08 0.03 -0.04 1.64 1.62 1unnA1 LEU 328 HB3 -0.05 -0.07 -0.03 -0.04 1.64 1.45 1unnA1 LEU 328 HG -0.16 0.26 -0.05 -0.04 1.64 1.66 1unnA1 LEU 328 HD13 0.09 -0.02 -0.23 -0.04 0.93 0.72 1unnA1 LEU 328 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.65 1unnA1 ASN 329 H -0.22 0.63 -0.31 -0.55 8.53 8.07 1unnA1 ASN 329 HA -0.10 -0.03 0.46 -0.75 4.76 4.34 1unnA1 ASN 329 HB2 -0.24 0.12 0.09 -0.04 2.88 2.81 1unnA1 ASN 329 HB3 -0.13 -0.03 -0.04 -0.04 2.79 2.55 1unnA1 ASN 329 HD21 -0.07 -0.08 -0.09 -0.04 7.03 6.74 1unnA1 ASN 329 HD22 -0.13 -0.00 -0.15 -0.04 7.74 7.42 1unnA1 ALA 330 H -0.34 0.41 -0.30 -0.55 8.40 7.63 1unnA1 ALA 330 HA -0.06 0.05 0.39 -0.75 4.34 3.97 1unnA1 ALA 330 HB3 -0.15 0.01 0.08 -0.04 1.41 1.31 1unnA1 LEU 331 H -0.15 0.28 -0.33 -0.55 8.37 7.62 1unnA1 LEU 331 HA 0.05 0.05 0.31 -0.75 4.35 4.00 1unnA1 LEU 331 HB2 -0.08 0.08 0.09 -0.04 1.64 1.68 1unnA1 LEU 331 HB3 0.00 -0.19 -0.10 -0.04 1.64 1.31 1unnA1 LEU 331 HG -0.18 0.14 -0.12 -0.04 1.64 1.44 1unnA1 LEU 331 HD13 0.01 -0.02 -0.31 -0.04 0.93 0.56 1unnA1 LEU 331 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.01 1unnA1 LYS 332 H -0.05 0.51 -0.07 -0.55 8.42 8.25 1unnA1 LYS 332 HA -0.02 -0.04 0.32 -0.75 4.32 3.82 1unnA1 LYS 332 HB2 -0.01 -0.11 0.12 -0.04 1.87 1.82 1unnA1 LYS 332 HB3 -0.03 0.15 -0.03 -0.04 1.79 1.84 1unnA1 LYS 332 HG2 -0.00 0.14 -0.87 -0.04 1.46 0.69 1unnA1 LYS 332 HG3 0.00 -0.08 -0.03 -0.04 1.46 1.31 1unnA1 LYS 332 HD2 -0.00 -0.12 -0.03 -0.04 1.69 1.49 1unnA1 LYS 332 HD3 -0.01 0.11 -0.07 -0.04 1.68 1.66 1unnA1 LYS 332 HE2 0.02 0.19 -0.09 -0.04 2.99 3.08 1unnA1 LYS 332 HE3 0.01 -0.10 -0.05 -0.04 2.99 2.82 1unnA1 CYS 333 H -0.00 -0.01 -0.24 -0.55 8.50 7.70 1unnA1 CYS 333 HA 0.01 0.26 0.93 -0.75 4.58 5.02 1unnA1 CYS 333 HB2 0.02 -0.25 0.21 -0.04 2.97 2.90 1unnA1 CYS 333 HB3 0.02 0.23 -0.03 -0.04 2.97 3.15 1unnA1 GLU 334 H 0.01 0.13 0.19 -0.55 8.60 8.38 1unnA1 GLU 334 HA 0.01 0.14 0.62 -0.75 4.29 4.30 1unnA1 GLU 334 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 1unnA1 GLU 334 HB3 0.01 -0.01 0.18 -0.04 1.99 2.12 1unnA1 GLU 334 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1unnA1 GLU 334 HG3 0.01 -0.04 -0.16 -0.04 2.34 2.10 1unnA1 ASN 335 H 0.02 0.16 0.21 -0.55 8.53 8.37 1unnA1 ASN 335 HA 0.02 0.18 1.03 -0.75 4.76 5.24 1unnA1 ASN 335 HB2 0.02 -0.05 -0.02 -0.04 2.88 2.79 1unnA1 ASN 335 HB3 0.03 0.09 -0.05 -0.04 2.79 2.81 1unnA1 ASN 335 HD21 0.01 0.04 -0.10 -0.04 7.03 6.94 1unnA1 ASN 335 HD22 0.01 0.01 -0.08 -0.04 7.74 7.65 1unnA1 VAL 336 H 0.03 0.71 0.38 -0.55 8.24 8.81 1unnA1 VAL 336 HA 0.03 0.21 0.97 -0.75 4.13 4.59 1unnA1 VAL 336 HB 0.03 0.01 -0.01 -0.04 2.12 2.10 1unnA1 VAL 336 HG13 0.02 0.03 -0.24 -0.04 0.97 0.74 1unnA1 VAL 336 HG23 0.01 -0.02 -0.27 -0.04 0.95 0.63 1unnA1 ARG 337 H 0.05 0.82 0.36 -0.55 8.46 9.14 1unnA1 ARG 337 HA 0.07 0.31 1.14 -0.75 4.34 5.11 1unnA1 ARG 337 HB2 0.06 -0.06 -0.01 -0.04 1.90 1.84 1unnA1 ARG 337 HB3 0.06 0.01 0.05 -0.04 1.80 1.88 1unnA1 ARG 337 HG2 0.13 -0.00 -0.38 -0.04 1.67 1.38 1unnA1 ARG 337 HG3 0.13 0.04 -0.04 -0.04 1.67 1.76 1unnA1 ARG 337 HD2 0.06 0.02 -0.09 -0.04 3.22 3.17 1unnA1 ARG 337 HD3 0.15 0.01 -0.13 -0.04 3.22 3.21 1unnA1 MET 338 H 0.08 0.62 0.37 -0.55 8.47 9.00 1unnA1 MET 338 HA 0.05 0.35 1.09 -0.75 4.52 5.25 1unnA1 MET 338 HB2 0.04 -0.09 0.09 -0.04 2.15 2.15 1unnA1 MET 338 HB3 0.02 0.03 -0.06 -0.04 2.03 1.98 1unnA1 MET 338 HG2 0.00 0.06 -0.18 -0.04 2.63 2.47 1unnA1 MET 338 HG3 0.04 -0.05 -0.26 -0.04 2.56 2.24 1unnA1 MET 338 HE3 0.00 0.01 -0.18 -0.04 2.10 1.89 1unnA1 MET 339 H 0.06 0.72 0.39 -0.55 8.47 9.09 1unnA1 MET 339 HA -0.02 0.33 1.16 -0.75 4.52 5.24 1unnA1 MET 339 HB2 0.07 -0.04 0.27 -0.04 2.15 2.41 1unnA1 MET 339 HB3 0.02 0.03 0.09 -0.04 2.03 2.13 1unnA1 MET 339 HG2 0.47 0.03 -0.07 -0.04 2.63 3.01 1unnA1 MET 339 HG3 0.24 -0.08 -0.38 -0.04 2.56 2.29 1unnA1 MET 339 HE3 0.13 0.01 -0.05 -0.04 2.10 2.15 1unnA1 LEU 340 H -0.06 0.64 0.33 -0.55 8.37 8.73 1unnA1 LEU 340 HA 0.04 0.28 1.05 -0.75 4.35 4.97 1unnA1 LEU 340 HB2 0.03 -0.03 -0.12 -0.04 1.64 1.47 1unnA1 LEU 340 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.59 1unnA1 LEU 340 HG 0.06 0.04 -0.46 -0.04 1.64 1.23 1unnA1 LEU 340 HD13 0.00 0.02 -0.28 -0.04 0.93 0.63 1unnA1 LEU 340 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 1unnA1 THR 341 H 0.03 0.23 0.14 -0.55 8.28 8.13 1unnA1 THR 341 HA 0.00 0.11 1.02 -0.75 4.39 4.77 1unnA1 THR 341 HB 0.02 -0.07 0.21 -0.04 4.32 4.44 1unnA1 THR 341 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 1unnA1 ASP 342 H 0.01 0.29 0.29 -0.55 8.40 8.44 1unnA1 ASP 342 HA 0.00 0.20 0.59 -0.75 4.63 4.67 1unnA1 ASP 342 HB2 -0.01 -0.07 0.21 -0.04 2.71 2.80 1unnA1 ASP 342 HB3 0.00 0.18 -0.06 -0.04 2.70 2.78 1unnA1 SER 343 H -0.03 0.17 0.22 -0.55 8.46 8.28 1unnA1 SER 343 HA -0.08 0.12 0.39 -0.75 4.49 4.16 1unnA1 SER 343 HB2 -0.10 -0.04 0.28 -0.04 3.95 4.05 1unnA1 SER 343 HB3 -0.06 0.14 0.33 -0.04 3.93 4.29 1unnA1 VAL 344 H -0.03 -0.02 -0.34 -0.55 8.24 7.29 1unnA1 VAL 344 HA -0.07 0.31 1.05 -0.75 4.13 4.66 1unnA1 VAL 344 HB -0.03 0.04 0.16 -0.04 2.12 2.24 1unnA1 VAL 344 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.79 1unnA1 VAL 344 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.79 1unnA1 SER 345 H -0.02 0.35 -0.03 -0.55 8.46 8.21 1unnA1 SER 345 HA 0.01 0.22 1.04 -0.75 4.49 5.01 1unnA1 SER 345 HB2 0.01 -0.19 0.16 -0.04 3.95 3.90 1unnA1 SER 345 HB3 0.02 0.06 0.13 -0.04 3.93 4.10 1unnA1 SER 346 H 0.05 0.08 0.18 -0.55 8.46 8.22 1unnA1 SER 346 HA 0.14 0.20 0.61 -0.75 4.49 4.69 1unnA1 SER 346 HB2 0.10 0.02 -0.04 -0.04 3.95 3.99 1unnA1 SER 346 HB3 0.07 -0.03 0.08 -0.04 3.93 4.01 1unnA1 VAL 347 H 0.20 0.53 0.44 -0.55 8.24 8.86 1unnA1 VAL 347 HA 0.09 0.29 1.13 -0.75 4.13 4.88 1unnA1 VAL 347 HB 0.07 -0.00 0.03 -0.04 2.12 2.17 1unnA1 VAL 347 HG13 0.28 -0.01 -0.08 -0.04 0.97 1.11 1unnA1 VAL 347 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.82 1unnA1 GLN 348 H 0.06 0.49 0.44 -0.55 8.47 8.90 1unnA1 GLN 348 HA 0.07 0.38 1.23 -0.75 4.36 5.29 1unnA1 GLN 348 HB2 0.06 0.01 0.01 -0.04 2.15 2.18 1unnA1 GLN 348 HB3 0.06 -0.08 0.18 -0.04 2.02 2.15 1unnA1 GLN 348 HG2 0.06 -0.03 -0.20 -0.04 2.40 2.19 1unnA1 GLN 348 HG3 0.04 0.05 0.01 -0.04 2.39 2.46 1unnA1 GLN 348 HE21 0.04 0.00 -0.07 -0.04 6.97 6.91 1unnA1 GLN 348 HE22 0.04 -0.00 -0.09 -0.04 7.69 7.59 1unnA1 ILE 349 H 0.11 0.83 0.50 -0.55 8.25 9.14 1unnA1 ILE 349 HA 0.06 0.31 1.18 -0.75 4.18 4.98 1unnA1 ILE 349 HB 0.10 -0.01 0.08 -0.04 1.89 2.01 1unnA1 ILE 349 HG12 -0.03 0.01 -0.21 -0.04 1.49 1.22 1unnA1 ILE 349 HG13 -0.01 -0.04 -0.50 -0.04 1.21 0.62 1unnA1 ILE 349 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1unnA1 ILE 349 HD13 -0.19 -0.01 -0.14 -0.04 0.88 0.50 1unnA1 GLU 350 H 0.08 0.63 0.42 -0.55 8.60 9.18 1unnA1 GLU 350 HA 0.17 0.19 0.80 -0.75 4.29 4.69 1unnA1 GLU 350 HB2 0.06 -0.06 -0.00 -0.04 2.09 2.05 1unnA1 GLU 350 HB3 0.05 0.17 0.26 -0.04 1.99 2.43 1unnA1 GLU 350 HG2 0.03 0.13 0.20 -0.04 2.34 2.66 1unnA1 GLU 350 HG3 0.06 -0.17 -0.57 -0.04 2.34 1.62 1unnA1 ASP 351 H 0.09 0.24 0.22 -0.55 8.40 8.40 1unnA1 ASP 351 HA 0.04 0.10 0.83 -0.75 4.63 4.85 1unnA1 ASP 351 HB2 0.06 0.11 0.19 -0.04 2.71 3.03 1unnA1 ASP 351 HB3 0.04 0.09 0.27 -0.04 2.70 3.07 1unnA1 ALA 352 H 0.03 0.61 0.30 -0.55 8.40 8.79 1unnA1 ALA 352 HA 0.03 0.12 0.26 -0.75 4.34 4.00 1unnA1 ALA 352 HB3 0.03 -0.02 -0.15 -0.04 1.41 1.22 1unnA1 ALA 353 H 0.02 -0.04 -0.47 -0.55 8.40 7.37 1unnA1 ALA 353 HA 0.01 0.25 0.82 -0.75 4.34 4.66 1unnA1 ALA 353 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1unnA1 SER 354 H 0.02 0.53 -0.12 -0.55 8.46 8.34 1unnA1 SER 354 HA 0.01 0.14 0.70 -0.75 4.49 4.59 1unnA1 SER 354 HB2 0.02 0.11 -0.07 -0.04 3.95 3.96 1unnA1 SER 354 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 1unnA1 GLN 355 H 0.00 0.16 0.13 -0.55 8.47 8.21 1unnA1 GLN 355 HA -0.00 0.29 0.90 -0.75 4.36 4.80 1unnA1 GLN 355 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 1unnA1 GLN 355 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 1unnA1 GLN 355 HG2 0.00 0.09 -0.10 -0.04 2.40 2.36 1unnA1 GLN 355 HG3 0.00 -0.07 -0.18 -0.04 2.39 2.09 1unnA1 GLN 355 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 1unnA1 GLN 355 HE22 0.00 0.02 -0.08 -0.04 7.69 7.60 1unnA1 SER 356 H -0.00 -0.01 -0.06 -0.55 8.46 7.84 1unnA1 SER 356 HA -0.03 0.12 0.51 -0.75 4.49 4.33 1unnA1 SER 356 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 1unnA1 SER 356 HB3 -0.01 0.10 0.11 -0.04 3.93 4.08 1unnA1 ALA 357 H -0.01 0.06 -0.05 -0.55 8.40 7.86 1unnA1 ALA 357 HA -0.18 0.35 1.14 -0.75 4.34 4.89 1unnA1 ALA 357 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.38 1unnA1 ALA 358 H -0.46 0.63 0.47 -0.55 8.40 8.50 1unnA1 ALA 358 HA -0.07 0.21 0.85 -0.75 4.34 4.57 1unnA1 ALA 358 HB3 -0.11 -0.01 -0.04 -0.04 1.41 1.22 1unnA1 TYR 359 H 0.08 0.42 0.43 -0.55 8.29 8.67 1unnA1 TYR 359 HA -0.01 0.34 1.22 -0.75 4.56 5.35 1unnA1 TYR 359 HB2 0.02 -0.07 0.12 -0.04 3.06 3.09 1unnA1 TYR 359 HB3 0.06 0.01 0.02 -0.04 2.98 3.03 1unnA1 TYR 359 HD2 0.07 0.08 -0.03 -0.04 7.15 7.23 1unnA1 TYR 359 HE2 0.11 0.06 -0.04 -0.04 6.85 6.94 1unnA1 VAL 360 H 0.09 0.65 0.45 -0.55 8.24 8.88 1unnA1 VAL 360 HA 0.08 0.42 1.12 -0.75 4.13 5.00 1unnA1 VAL 360 HB 0.05 -0.09 0.07 -0.04 2.12 2.10 1unnA1 VAL 360 HG13 0.07 0.04 -0.15 -0.04 0.97 0.89 1unnA1 VAL 360 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 1unnA1 VAL 361 H 0.10 0.53 0.39 -0.55 8.24 8.71 1unnA1 VAL 361 HA 0.11 0.17 1.15 -0.75 4.13 4.81 1unnA1 VAL 361 HB -0.04 -0.06 0.05 -0.04 2.12 2.03 1unnA1 VAL 361 HG13 0.26 0.04 -0.06 -0.04 0.97 1.17 1unnA1 VAL 361 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 1unnA1 MET 362 H 0.17 0.78 0.38 -0.55 8.47 9.26 1unnA1 MET 362 HA 0.14 0.04 0.70 -0.75 4.52 4.65 1unnA1 MET 362 HB2 0.11 0.01 0.14 -0.04 2.15 2.37 1unnA1 MET 362 HB3 0.14 -0.03 0.13 -0.04 2.03 2.23 1unnA1 MET 362 HG2 0.08 -0.04 0.04 -0.04 2.63 2.67 1unnA1 MET 362 HG3 0.04 0.15 -0.02 -0.04 2.56 2.69 1unnA1 MET 362 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 1unnA1 PRO 363 HA -0.57 0.01 0.53 -0.51 4.44 3.90 1unnA1 PRO 363 HB2 -0.46 0.13 0.16 -0.04 2.28 2.07 1unnA1 PRO 363 HB3 -0.88 -0.06 0.08 -0.04 2.02 1.12 1unnA1 PRO 363 HG2 -0.12 -0.03 -0.20 -0.04 2.03 1.64 1unnA1 PRO 363 HG3 -0.13 0.01 -0.33 -0.04 2.03 1.54 1unnA1 PRO 363 HD2 0.02 0.01 -0.09 -0.04 3.68 3.57 1unnA1 PRO 363 HD3 0.05 0.22 -0.07 -0.04 3.65 3.81 1unnA1 MET 364 H -0.36 0.57 0.13 -0.55 8.47 8.26 1unnA1 MET 364 HA -0.09 0.14 0.80 -0.75 4.52 4.61 1unnA1 MET 364 HB2 -0.13 -0.09 -0.26 -0.04 2.15 1.63 1unnA1 MET 364 HB3 -0.10 0.07 -0.05 -0.04 2.03 1.91 1unnA1 MET 364 HG2 -0.06 0.07 -0.03 -0.04 2.63 2.57 1unnA1 MET 364 HG3 -0.06 -0.13 -0.14 -0.04 2.56 2.19 1unnA1 MET 364 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1unnA1 ARG 365 H -0.09 0.09 0.13 -0.55 8.46 8.05 1unnA1 ARG 365 HA -0.10 0.10 0.48 -0.75 4.34 4.07 1unnA1 ARG 365 HB2 -0.08 -0.03 0.07 -0.04 1.90 1.83 1unnA1 ARG 365 HB3 -0.07 0.06 0.02 -0.04 1.80 1.77 1unnA1 ARG 365 HG2 -0.06 0.05 0.02 -0.04 1.67 1.64 1unnA1 ARG 365 HG3 -0.05 -0.01 0.08 -0.04 1.67 1.64 1unnA1 ARG 365 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.15 1unnA1 ARG 365 HD3 -0.04 0.01 0.01 -0.04 3.22 3.15 1unnA1 LEU 366 H -0.09 0.09 0.10 -0.55 8.37 7.92 1unnA1 LEU 366 HA -0.09 0.15 0.23 -0.75 4.35 3.88 1unnA1 LEU 366 HB2 -0.07 -0.00 0.09 -0.04 1.64 1.61 1unnA1 LEU 366 HB3 -0.07 0.02 0.02 -0.04 1.64 1.57 1unnA1 LEU 366 HG -0.13 0.07 0.05 -0.04 1.64 1.58 1unnA1 LEU 366 HD13 -0.11 0.03 -0.10 -0.04 0.93 0.71 1unnA1 LEU 366 HD23 -0.15 -0.01 -0.20 -0.04 0.89 0.49