============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 38 0.840 25.335 -7.849 -0.007 -99.200 -91.000 TRP 41 1.040 19.018 -12.009 -12.072 -99.200 -91.000 TRP6 41 1.020 19.969 -13.246 -13.850 -99.200 -91.000 TYR 42 0.840 21.427 -4.067 -12.860 -99.200 -91.000 TYR 55 0.840 16.352 -4.550 -4.710 -99.200 -91.000 TRP 56 1.040 19.265 -6.870 -0.935 -99.200 -91.000 TRP6 56 1.020 17.561 -5.516 0.025 -99.200 -91.000 PHE 68 1.000 10.698 -9.581 -16.860 -99.200 -91.000 PHE 77 1.000 23.033 -15.907 -6.859 -99.200 -91.000 TYR 92 0.840 16.241 -10.297 -19.938 -99.200 -91.000 TYR 93 0.840 24.583 -7.363 -19.964 -99.200 -91.000 TYR 98 0.840 30.550 -11.446 -0.429 -99.200 -91.000 PHE 103 1.000 27.231 -4.648 -14.488 -99.200 -91.000 PHE 123 1.000 13.035 3.433 -50.883 -99.200 -91.000 PHE 140 1.000 14.918 1.490 -46.368 -99.200 -91.000 PHE 144 1.000 13.963 -10.055 -42.900 -99.200 -91.000 TYR 145 0.840 11.332 -15.384 -36.526 -99.200 -91.000 TRP 153 1.040 22.070 -4.980 -54.257 -99.200 -91.000 TRP6 153 1.020 20.481 -3.262 -54.647 -99.200 -91.000 TRP 166 1.040 19.575 -9.100 -41.209 -99.200 -91.000 TRP6 166 1.020 21.437 -9.281 -42.659 -99.200 -91.000 TYR 176 0.840 15.345 -10.918 -36.419 -99.200 -91.000 TYR 189 0.840 22.388 5.285 -61.374 -99.200 -91.000 HIS 192 0.900 25.967 -1.376 -66.881 -99.200 -91.000 TYR 195 0.840 21.371 0.512 -61.876 -99.200 -91.000 HIS 201 0.900 12.214 -14.897 -44.890 -99.200 -91.000 PHE 212 1.000 16.532 2.425 -59.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1yA1 ASP 1 HA 0.02 -0.04 0.12 -0.75 4.63 3.98 2r1yA1 ASP 1 HB2 0.01 -0.02 -0.00 -0.04 2.71 2.66 2r1yA1 ASP 1 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 2r1yA1 ILE 2 H 0.01 0.14 0.02 -0.55 8.25 7.88 2r1yA1 ILE 2 HA 0.00 0.24 1.17 -0.75 4.18 4.83 2r1yA1 ILE 2 HB 0.01 0.01 0.06 -0.04 1.89 1.94 2r1yA1 ILE 2 HG12 -0.01 0.07 -0.17 -0.04 1.49 1.33 2r1yA1 ILE 2 HG13 0.03 -0.02 -0.18 -0.04 1.21 1.00 2r1yA1 ILE 2 HG23 -0.02 -0.04 -0.17 -0.04 0.93 0.66 2r1yA1 ILE 2 HD13 0.05 -0.00 -0.10 -0.04 0.88 0.79 2r1yA1 VAL 3 H 0.00 0.19 0.14 -0.55 8.24 8.02 2r1yA1 VAL 3 HA 0.02 0.14 0.58 -0.75 4.13 4.11 2r1yA1 VAL 3 HB 0.01 -0.05 0.13 -0.04 2.12 2.16 2r1yA1 VAL 3 HG13 0.02 0.01 -0.18 -0.04 0.97 0.79 2r1yA1 VAL 3 HG23 0.01 0.04 -0.08 -0.04 0.95 0.88 2r1yA1 MET 4 H 0.02 0.26 0.17 -0.55 8.47 8.38 2r1yA1 MET 4 HA 0.01 0.31 0.98 -0.75 4.52 5.07 2r1yA1 MET 4 HB2 0.02 0.13 -0.27 -0.04 2.15 2.00 2r1yA1 MET 4 HB3 -0.01 -0.06 -0.13 -0.04 2.03 1.78 2r1yA1 MET 4 HG2 -0.02 0.05 -0.27 -0.04 2.63 2.35 2r1yA1 MET 4 HG3 -0.07 0.08 -0.24 -0.04 2.56 2.29 2r1yA1 MET 4 HE3 -0.11 -0.01 -0.25 -0.04 2.10 1.69 2r1yA1 SER 5 H 0.04 0.72 0.38 -0.55 8.46 9.06 2r1yA1 SER 5 HA 0.06 0.13 1.09 -0.75 4.49 5.00 2r1yA1 SER 5 HB2 0.05 -0.02 0.04 -0.04 3.95 3.97 2r1yA1 SER 5 HB3 0.05 0.05 0.03 -0.04 3.93 4.02 2r1yA1 GLN 6 H 0.07 0.18 0.25 -0.55 8.47 8.42 2r1yA1 GLN 6 HA 0.11 0.28 1.17 -0.75 4.36 5.17 2r1yA1 GLN 6 HB2 0.10 -0.01 -0.01 -0.04 2.15 2.18 2r1yA1 GLN 6 HB3 0.15 0.18 -0.04 -0.04 2.02 2.27 2r1yA1 GLN 6 HG2 0.09 0.14 0.04 -0.04 2.40 2.62 2r1yA1 GLN 6 HG3 0.07 -0.19 -0.19 -0.04 2.39 2.03 2r1yA1 GLN 6 HE21 0.28 0.33 0.00 -0.04 6.97 7.54 2r1yA1 GLN 6 HE22 0.37 0.15 -0.12 -0.04 7.69 8.05 2r1yA1 SER 7 H 0.13 0.61 0.30 -0.55 8.46 8.97 2r1yA1 SER 7 HA 0.06 0.04 0.61 -0.75 4.49 4.45 2r1yA1 SER 7 HB2 0.06 0.03 -0.18 -0.04 3.95 3.81 2r1yA1 SER 7 HB3 0.07 -0.04 0.01 -0.04 3.93 3.92 2r1yA1 PRO 8 HA 0.04 0.04 0.41 -0.51 4.44 4.43 2r1yA1 PRO 8 HB2 0.03 0.06 0.14 -0.04 2.28 2.47 2r1yA1 PRO 8 HB3 0.03 0.01 0.16 -0.04 2.02 2.18 2r1yA1 PRO 8 HG2 0.04 -0.01 -0.25 -0.04 2.03 1.76 2r1yA1 PRO 8 HG3 0.02 0.05 0.00 -0.04 2.03 2.06 2r1yA1 PRO 8 HD2 0.04 0.11 0.48 -0.04 3.68 4.27 2r1yA1 PRO 8 HD3 0.03 0.13 0.21 -0.04 3.65 3.97 2r1yA1 SER 9 H 0.03 0.10 0.21 -0.55 8.46 8.26 2r1yA1 SER 9 HA 0.04 0.24 0.67 -0.75 4.49 4.69 2r1yA1 SER 9 HB2 0.03 -0.05 0.18 -0.04 3.95 4.06 2r1yA1 SER 9 HB3 0.03 0.03 0.08 -0.04 3.93 4.02 2r1yA1 SER 10 H 0.03 0.19 0.11 -0.55 8.46 8.25 2r1yA1 SER 10 HA 0.04 0.30 0.60 -0.75 4.49 4.68 2r1yA1 SER 10 HB2 0.04 0.03 0.11 -0.04 3.95 4.09 2r1yA1 SER 10 HB3 0.03 0.07 0.01 -0.04 3.93 4.00 2r1yA1 LEU 11 H 0.05 0.66 0.38 -0.55 8.37 8.90 2r1yA1 LEU 11 HA 0.03 0.03 0.40 -0.75 4.35 4.06 2r1yA1 LEU 11 HB2 0.02 -0.01 0.18 -0.04 1.64 1.79 2r1yA1 LEU 11 HB3 0.02 0.08 -0.06 -0.04 1.64 1.64 2r1yA1 LEU 11 HG 0.02 0.00 -0.38 -0.04 1.64 1.24 2r1yA1 LEU 11 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2r1yA1 LEU 11 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 2r1yA1 ALA 12 H 0.04 0.22 0.18 -0.55 8.40 8.30 2r1yA1 ALA 12 HA 0.06 0.40 0.90 -0.75 4.34 4.94 2r1yA1 ALA 12 HB3 0.10 -0.01 -0.16 -0.04 1.41 1.30 2r1yA1 VAL 13 H 0.03 0.56 0.27 -0.55 8.24 8.55 2r1yA1 VAL 13 HA 0.01 0.12 0.86 -0.75 4.13 4.37 2r1yA1 VAL 13 HB -0.01 0.01 -0.22 -0.04 2.12 1.86 2r1yA1 VAL 13 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.79 2r1yA1 VAL 13 HG23 -0.03 0.07 -0.17 -0.04 0.95 0.77 2r1yA1 SER 14 H -0.01 0.12 0.12 -0.55 8.46 8.15 2r1yA1 SER 14 HA -0.03 0.29 0.63 -0.75 4.49 4.62 2r1yA1 SER 14 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 2r1yA1 SER 14 HB3 -0.03 0.09 0.04 -0.04 3.93 3.98 2r1yA1 ALA 15 H -0.05 0.19 0.16 -0.55 8.40 8.16 2r1yA1 ALA 15 HA -0.04 0.14 0.29 -0.75 4.34 3.98 2r1yA1 ALA 15 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.42 2r1yA1 GLY 16 H -0.05 0.82 0.14 -0.55 8.43 8.79 2r1yA1 GLY 16 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 2r1yA1 GLY 16 HA3 -0.03 0.09 0.60 -0.51 4.01 4.16 2r1yA1 GLU 17 H -0.04 0.51 -0.24 -0.55 8.60 8.28 2r1yA1 GLU 17 HA -0.04 0.13 0.74 -0.75 4.29 4.36 2r1yA1 GLU 17 HB2 -0.04 0.07 0.00 -0.04 2.09 2.08 2r1yA1 GLU 17 HB3 -0.03 -0.05 0.14 -0.04 1.99 2.01 2r1yA1 GLU 17 HG2 -0.03 0.04 -0.22 -0.04 2.34 2.09 2r1yA1 GLU 17 HG3 -0.02 -0.13 0.01 -0.04 2.34 2.16 2r1yA1 LYS 18 H -0.05 0.11 0.19 -0.55 8.42 8.12 2r1yA1 LYS 18 HA -0.09 0.23 0.75 -0.75 4.32 4.46 2r1yA1 LYS 18 HB2 -0.06 -0.05 0.13 -0.04 1.87 1.86 2r1yA1 LYS 18 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.74 2r1yA1 LYS 18 HG2 -0.08 0.07 -0.20 -0.04 1.46 1.21 2r1yA1 LYS 18 HG3 -0.08 0.01 -0.04 -0.04 1.46 1.30 2r1yA1 LYS 18 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 2r1yA1 LYS 18 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.50 2r1yA1 LYS 18 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.81 2r1yA1 LYS 18 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 2r1yA1 VAL 19 H -0.13 0.76 0.36 -0.55 8.24 8.69 2r1yA1 VAL 19 HA -0.08 0.14 0.82 -0.75 4.13 4.26 2r1yA1 VAL 19 HB -0.18 -0.06 0.12 -0.04 2.12 1.96 2r1yA1 VAL 19 HG13 -0.14 0.01 -0.21 -0.04 0.97 0.59 2r1yA1 VAL 19 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.66 2r1yA1 THR 20 H -0.07 0.25 0.12 -0.55 8.28 8.03 2r1yA1 THR 20 HA -0.11 0.24 0.94 -0.75 4.39 4.70 2r1yA1 THR 20 HB -0.04 -0.03 0.08 -0.04 4.32 4.29 2r1yA1 THR 20 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.98 2r1yA1 MET 21 H -0.14 0.63 0.32 -0.55 8.47 8.74 2r1yA1 MET 21 HA 0.02 0.20 0.91 -0.75 4.52 4.89 2r1yA1 MET 21 HB2 0.09 0.12 0.13 -0.04 2.15 2.44 2r1yA1 MET 21 HB3 -0.04 -0.01 -0.06 -0.04 2.03 1.88 2r1yA1 MET 21 HG2 -0.30 0.12 0.03 -0.04 2.63 2.45 2r1yA1 MET 21 HG3 -0.20 -0.10 -0.13 -0.04 2.56 2.08 2r1yA1 MET 21 HE3 -0.31 -0.00 -0.18 -0.04 2.10 1.56 2r1yA1 SER 22 H 0.14 0.84 0.44 -0.55 8.46 9.34 2r1yA1 SER 22 HA 0.30 0.30 1.32 -0.75 4.49 5.66 2r1yA1 SER 22 HB2 0.14 0.01 0.12 -0.04 3.95 4.18 2r1yA1 SER 22 HB3 0.10 -0.03 -0.11 -0.04 3.93 3.84 2r1yA1 CYS 23 H 0.31 0.59 0.37 -0.55 8.50 9.22 2r1yA1 CYS 23 HA 0.14 0.23 1.00 -0.75 4.58 5.19 2r1yA1 CYS 23 HB2 -0.11 0.01 -0.20 -0.04 2.97 2.63 2r1yA1 CYS 23 HB3 0.20 -0.03 -0.04 -0.04 2.97 3.06 2r1yA1 LYS 24 H 0.09 0.78 0.41 -0.55 8.42 9.15 2r1yA1 LYS 24 HA 0.13 0.36 1.21 -0.75 4.32 5.27 2r1yA1 LYS 24 HB2 0.06 -0.07 0.01 -0.04 1.87 1.83 2r1yA1 LYS 24 HB3 0.06 -0.07 0.11 -0.04 1.79 1.85 2r1yA1 LYS 24 HG2 0.04 0.13 -0.16 -0.04 1.46 1.43 2r1yA1 LYS 24 HG3 0.03 0.05 0.09 -0.04 1.46 1.59 2r1yA1 LYS 24 HD2 0.03 -0.06 -0.08 -0.04 1.69 1.54 2r1yA1 LYS 24 HD3 0.02 0.02 -0.08 -0.04 1.68 1.59 2r1yA1 LYS 24 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2r1yA1 LYS 24 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 2r1yA1 SER 25 H 0.12 0.58 0.32 -0.55 8.46 8.94 2r1yA1 SER 25 HA 0.03 0.25 1.03 -0.75 4.49 5.05 2r1yA1 SER 25 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 2r1yA1 SER 25 HB3 0.05 -0.07 -0.01 -0.04 3.93 3.85 2r1yA1 SER 26 H 0.01 0.32 0.25 -0.55 8.46 8.49 2r1yA1 SER 26 HA 0.00 0.09 0.49 -0.75 4.49 4.32 2r1yA1 SER 26 HB2 -0.00 0.03 0.18 -0.04 3.95 4.12 2r1yA1 SER 26 HB3 0.01 0.02 0.18 -0.04 3.93 4.10 2r1yA1 GLN 27 H -0.03 0.11 -0.22 -0.55 8.47 7.79 2r1yA1 GLN 27 HA -0.06 0.14 0.71 -0.75 4.36 4.40 2r1yA1 GLN 27 HB2 -0.10 -0.08 -0.07 -0.04 2.15 1.86 2r1yA1 GLN 27 HB3 -0.19 0.10 -0.10 -0.04 2.02 1.78 2r1yA1 GLN 27 HG2 -0.05 -0.00 0.04 -0.04 2.40 2.34 2r1yA1 GLN 27 HG3 -0.03 0.06 -0.23 -0.04 2.39 2.15 2r1yA1 GLN 27 HE21 0.02 -0.04 -0.11 -0.04 6.97 6.80 2r1yA1 GLN 27 HE22 -0.00 0.13 -0.09 -0.04 7.69 7.68 2r1yA1 SER 28 H -0.11 0.12 0.06 -0.55 8.46 7.99 2r1yA1 SER 28 HA -0.04 0.09 0.10 -0.75 4.49 3.88 2r1yA1 SER 28 HB2 -0.06 0.03 0.07 -0.04 3.95 3.95 2r1yA1 SER 28 HB3 -0.11 0.06 0.11 -0.04 3.93 3.95 2r1yA1 LEU 29 H 0.07 0.61 0.28 -0.55 8.37 8.79 2r1yA1 LEU 29 HA -0.38 0.20 0.75 -0.75 4.35 4.17 2r1yA1 LEU 29 HB2 0.21 0.01 -0.01 -0.04 1.64 1.80 2r1yA1 LEU 29 HB3 0.07 -0.15 0.10 -0.04 1.64 1.62 2r1yA1 LEU 29 HG 0.09 0.21 0.02 -0.04 1.64 1.93 2r1yA1 LEU 29 HD13 -0.18 0.01 -0.13 -0.04 0.93 0.59 2r1yA1 LEU 29 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 2r1yA1 LEU 30 H -0.03 0.04 -0.24 -0.55 8.37 7.60 2r1yA1 LEU 30 HA 0.05 0.17 0.45 -0.75 4.35 4.27 2r1yA1 LEU 30 HB2 0.05 -0.17 0.06 -0.04 1.64 1.53 2r1yA1 LEU 30 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 2r1yA1 LEU 30 HG 0.01 0.03 -0.39 -0.04 1.64 1.25 2r1yA1 LEU 30 HD13 0.03 0.04 -0.35 -0.04 0.93 0.62 2r1yA1 LEU 30 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 2r1yA1 ASN 30 H -0.15 0.63 0.35 -0.55 8.53 8.81 2r1yA1 ASN 30 HA 0.02 0.09 0.63 -0.75 4.76 4.74 2r1yA1 ASN 30 HB2 -1.02 0.12 0.16 -0.04 2.88 2.10 2r1yA1 ASN 30 HB3 -0.36 -0.05 0.24 -0.04 2.79 2.58 2r1yA1 ASN 30 HD21 -0.14 0.03 0.06 -0.04 7.03 6.93 2r1yA1 ASN 30 HD22 -0.54 0.12 0.08 -0.04 7.74 7.35 2r1yA1 SER 30 H 0.01 0.21 0.20 -0.55 8.46 8.34 2r1yA1 SER 30 HA -0.00 0.11 0.30 -0.75 4.49 4.15 2r1yA1 SER 30 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2r1yA1 SER 30 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 2r1yA1 ARG 30 H -0.02 0.28 -0.14 -0.55 8.46 8.03 2r1yA1 ARG 30 HA -0.02 0.06 0.24 -0.75 4.34 3.86 2r1yA1 ARG 30 HB2 -0.05 0.15 -0.08 -0.04 1.90 1.88 2r1yA1 ARG 30 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.82 2r1yA1 ARG 30 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.58 2r1yA1 ARG 30 HG3 -0.02 0.03 -0.40 -0.04 1.67 1.24 2r1yA1 ARG 30 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2r1yA1 ARG 30 HD3 -0.02 0.00 -0.05 -0.04 3.22 3.11 2r1yA1 THR 30 H -0.00 -0.00 -0.12 -0.55 8.28 7.60 2r1yA1 THR 30 HA -0.01 0.24 0.81 -0.75 4.39 4.67 2r1yA1 THR 30 HB -0.00 0.04 0.08 -0.04 4.32 4.40 2r1yA1 THR 30 HG23 0.09 -0.00 -0.05 -0.04 1.22 1.22 2r1yA1 ARG 30 H -0.02 0.28 -0.14 -0.55 8.46 8.03 2r1yA1 ARG 30 HA -0.02 0.06 0.24 -0.75 4.34 3.86 2r1yA1 ARG 30 HB2 -0.05 0.15 -0.08 -0.04 1.90 1.88 2r1yA1 ARG 30 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.82 2r1yA1 ARG 30 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.58 2r1yA1 ARG 30 HG3 -0.02 0.03 -0.40 -0.04 1.67 1.24 2r1yA1 ARG 30 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2r1yA1 ARG 30 HD3 -0.02 0.00 -0.05 -0.04 3.22 3.11 2r1yA1 LYS 30 H 0.00 0.02 -0.23 -0.55 8.42 7.66 2r1yA1 LYS 30 HA -0.01 0.24 0.90 -0.75 4.32 4.70 2r1yA1 LYS 30 HB2 0.09 -0.09 -0.06 -0.04 1.87 1.77 2r1yA1 LYS 30 HB3 -0.09 0.01 0.03 -0.04 1.79 1.70 2r1yA1 LYS 30 HG2 -0.50 0.03 0.01 -0.04 1.46 0.96 2r1yA1 LYS 30 HG3 -0.28 0.20 -0.27 -0.04 1.46 1.06 2r1yA1 LYS 30 HD2 -0.51 -0.05 -0.04 -0.04 1.69 1.05 2r1yA1 LYS 30 HD3 -2.28 -0.05 -0.02 -0.04 1.68 -0.71 2r1yA1 LYS 30 HE2 -0.55 0.09 0.00 -0.04 2.99 2.49 2r1yA1 LYS 30 HE3 -1.08 -0.04 -0.00 -0.04 2.99 1.82 2r1yA1 ASN 31 H 0.20 0.28 0.09 -0.55 8.53 8.55 2r1yA1 ASN 31 HA 0.18 0.20 0.57 -0.75 4.76 4.96 2r1yA1 ASN 31 HB2 0.31 0.10 -0.03 -0.04 2.88 3.22 2r1yA1 ASN 31 HB3 0.34 0.00 -0.19 -0.04 2.79 2.90 2r1yA1 ASN 31 HD21 0.13 -0.03 0.04 -0.04 7.03 7.12 2r1yA1 ASN 31 HD22 0.19 0.13 0.04 -0.04 7.74 8.06 2r1yA1 TYR 32 H 0.26 0.60 0.18 -0.55 8.29 8.78 2r1yA1 TYR 32 HA 0.22 0.07 0.44 -0.75 4.56 4.55 2r1yA1 TYR 32 HB2 0.19 -0.01 0.20 -0.04 3.06 3.40 2r1yA1 TYR 32 HB3 0.10 -0.08 -0.00 -0.04 2.98 2.96 2r1yA1 TYR 32 HD2 0.15 0.03 -0.40 -0.04 7.15 6.89 2r1yA1 TYR 32 HE2 0.02 0.00 -0.03 -0.04 6.85 6.81 2r1yA1 LEU 33 H 0.12 0.41 0.08 -0.55 8.37 8.43 2r1yA1 LEU 33 HA -0.23 0.31 0.90 -0.75 4.35 4.58 2r1yA1 LEU 33 HB2 -0.74 -0.06 -0.39 -0.04 1.64 0.41 2r1yA1 LEU 33 HB3 -0.56 -0.03 -0.11 -0.04 1.64 0.91 2r1yA1 LEU 33 HG -2.01 0.00 -0.26 -0.04 1.64 -0.66 2r1yA1 LEU 33 HD13 -0.57 0.02 -0.36 -0.04 0.93 -0.02 2r1yA1 LEU 33 HD23 -0.48 0.02 -0.19 -0.04 0.89 0.19 2r1yA1 ALA 34 H -0.19 0.66 0.33 -0.55 8.40 8.64 2r1yA1 ALA 34 HA -0.04 0.19 0.95 -0.75 4.34 4.69 2r1yA1 ALA 34 HB3 -0.11 -0.00 0.06 -0.04 1.41 1.32 2r1yA1 TRP 35 H 0.04 0.64 0.35 -0.55 7.97 8.46 2r1yA1 TRP 35 HA 0.08 0.33 1.03 -0.75 4.62 5.30 2r1yA1 TRP 35 HB2 -0.03 -0.10 0.10 -0.04 3.23 3.17 2r1yA1 TRP 35 HB3 0.08 0.07 -0.09 -0.04 3.23 3.25 2r1yA1 TRP 35 HD1 0.01 0.00 -0.24 -0.04 7.22 6.96 2r1yA1 TRP 35 HE1 0.10 0.06 -0.22 -0.04 10.20 10.10 2r1yA1 TRP 35 HE3 0.18 0.08 -0.33 -0.04 7.59 7.48 2r1yA1 TRP 35 HZ2 0.15 -0.02 -0.49 -0.04 7.44 7.03 2r1yA1 TRP 35 HZ3 0.11 0.04 -0.31 -0.04 7.13 6.93 2r1yA1 TRP 35 HH2 0.09 0.04 -0.48 -0.04 7.19 6.81 2r1yA1 TYR 36 H 0.49 0.75 0.36 -0.55 8.29 9.34 2r1yA1 TYR 36 HA 0.15 0.24 0.99 -0.75 4.56 5.19 2r1yA1 TYR 36 HB2 0.26 -0.03 0.00 -0.04 3.06 3.25 2r1yA1 TYR 36 HB3 0.12 -0.00 -0.10 -0.04 2.98 2.95 2r1yA1 TYR 36 HD2 0.14 0.05 -0.40 -0.04 7.15 6.90 2r1yA1 TYR 36 HE2 -0.01 -0.01 -0.19 -0.04 6.85 6.60 2r1yA1 GLN 37 H 0.12 0.67 0.33 -0.55 8.47 9.04 2r1yA1 GLN 37 HA -0.28 0.20 0.89 -0.75 4.36 4.41 2r1yA1 GLN 37 HB2 -0.08 -0.03 -0.05 -0.04 2.15 1.95 2r1yA1 GLN 37 HB3 -0.08 0.01 0.11 -0.04 2.02 2.01 2r1yA1 GLN 37 HG2 -0.21 -0.03 -0.35 -0.04 2.40 1.78 2r1yA1 GLN 37 HG3 -0.63 0.05 -0.15 -0.04 2.39 1.62 2r1yA1 GLN 37 HE21 0.16 -0.05 -0.08 -0.04 6.97 6.96 2r1yA1 GLN 37 HE22 0.28 0.09 -0.11 -0.04 7.69 7.91 2r1yA1 GLN 38 H -0.17 0.72 0.21 -0.55 8.47 8.67 2r1yA1 GLN 38 HA -0.00 0.22 0.90 -0.75 4.36 4.73 2r1yA1 GLN 38 HB2 0.13 -0.10 -0.13 -0.04 2.15 2.01 2r1yA1 GLN 38 HB3 0.13 -0.04 0.16 -0.04 2.02 2.23 2r1yA1 GLN 38 HG2 0.02 0.04 -0.22 -0.04 2.40 2.20 2r1yA1 GLN 38 HG3 0.00 0.12 -0.31 -0.04 2.39 2.16 2r1yA1 GLN 38 HE21 -0.06 -0.10 -0.01 -0.04 6.97 6.76 2r1yA1 GLN 38 HE22 -0.03 0.36 0.10 -0.04 7.69 8.07 2r1yA1 LYS 39 H -0.03 0.17 -0.01 -0.55 8.42 7.99 2r1yA1 LYS 39 HA -0.04 0.17 0.72 -0.75 4.32 4.42 2r1yA1 LYS 39 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.78 2r1yA1 LYS 39 HB3 -0.01 0.07 0.13 -0.04 1.79 1.94 2r1yA1 LYS 39 HG2 -0.03 0.25 -0.00 -0.04 1.46 1.64 2r1yA1 LYS 39 HG3 -0.04 -0.12 -0.06 -0.04 1.46 1.20 2r1yA1 LYS 39 HD2 -0.01 -0.09 0.00 -0.04 1.69 1.56 2r1yA1 LYS 39 HD3 0.00 -0.01 0.05 -0.04 1.68 1.69 2r1yA1 LYS 39 HE2 0.04 0.28 0.05 -0.04 2.99 3.32 2r1yA1 LYS 39 HE3 0.00 -0.11 -0.04 -0.04 2.99 2.80 2r1yA1 PRO 40 HA 0.01 -0.01 0.43 -0.51 4.44 4.36 2r1yA1 PRO 40 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 2r1yA1 PRO 40 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 2r1yA1 PRO 40 HG2 0.01 0.10 0.04 -0.04 2.03 2.13 2r1yA1 PRO 40 HG3 0.02 0.00 0.05 -0.04 2.03 2.06 2r1yA1 PRO 40 HD2 -0.00 0.11 0.17 -0.04 3.68 3.91 2r1yA1 PRO 40 HD3 -0.00 0.24 0.16 -0.04 3.65 4.01 2r1yA1 GLY 41 H 0.01 0.11 0.19 -0.55 8.43 8.19 2r1yA1 GLY 41 HA2 0.00 -0.02 0.34 -0.51 4.01 3.81 2r1yA1 GLY 41 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 2r1yA1 GLN 42 H -0.01 0.50 -0.28 -0.55 8.47 8.14 2r1yA1 GLN 42 HA -0.01 0.12 0.89 -0.75 4.36 4.61 2r1yA1 GLN 42 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.08 2r1yA1 GLN 42 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 2r1yA1 GLN 42 HG2 -0.01 -0.01 -0.15 -0.04 2.40 2.19 2r1yA1 GLN 42 HG3 -0.01 0.16 -0.31 -0.04 2.39 2.19 2r1yA1 GLN 42 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2r1yA1 GLN 42 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 2r1yA1 SER 43 H -0.02 0.06 0.13 -0.55 8.46 8.09 2r1yA1 SER 43 HA -0.05 0.10 0.67 -0.75 4.49 4.46 2r1yA1 SER 43 HB2 -0.02 0.03 0.05 -0.04 3.95 3.96 2r1yA1 SER 43 HB3 -0.05 0.02 0.13 -0.04 3.93 3.99 2r1yA1 PRO 44 HA 0.03 0.23 0.51 -0.51 4.44 4.70 2r1yA1 PRO 44 HB2 -0.09 -0.04 -0.11 -0.04 2.28 2.00 2r1yA1 PRO 44 HB3 0.03 -0.01 -0.09 -0.04 2.02 1.91 2r1yA1 PRO 44 HG2 -0.30 0.00 0.00 -0.04 2.03 1.70 2r1yA1 PRO 44 HG3 -0.15 0.07 -0.00 -0.04 2.03 1.91 2r1yA1 PRO 44 HD2 -0.11 0.05 0.16 -0.04 3.68 3.74 2r1yA1 PRO 44 HD3 -0.10 0.12 0.20 -0.04 3.65 3.83 2r1yA1 LYS 45 H 0.11 0.47 0.31 -0.55 8.42 8.76 2r1yA1 LYS 45 HA 0.08 0.10 0.84 -0.75 4.32 4.58 2r1yA1 LYS 45 HB2 0.01 0.05 -0.03 -0.04 1.87 1.86 2r1yA1 LYS 45 HB3 0.00 0.01 0.14 -0.04 1.79 1.91 2r1yA1 LYS 45 HG2 -0.00 0.18 -0.23 -0.04 1.46 1.37 2r1yA1 LYS 45 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 2r1yA1 LYS 45 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2r1yA1 LYS 45 HD3 -0.07 -0.04 -0.09 -0.04 1.68 1.44 2r1yA1 LYS 45 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.94 2r1yA1 LYS 45 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2r1yA1 LEU 46 H 0.11 0.14 0.10 -0.55 8.37 8.17 2r1yA1 LEU 46 HA -0.23 0.07 0.60 -0.75 4.35 4.03 2r1yA1 LEU 46 HB2 0.11 -0.01 0.04 -0.04 1.64 1.74 2r1yA1 LEU 46 HB3 0.00 0.01 0.10 -0.04 1.64 1.71 2r1yA1 LEU 46 HG -0.04 0.04 -0.45 -0.04 1.64 1.14 2r1yA1 LEU 46 HD13 -0.28 0.01 -0.12 -0.04 0.93 0.50 2r1yA1 LEU 46 HD23 -0.15 -0.01 -0.11 -0.04 0.89 0.58 2r1yA1 LEU 47 H -0.16 0.61 0.46 -0.55 8.37 8.74 2r1yA1 LEU 47 HA -0.09 0.21 0.97 -0.75 4.35 4.69 2r1yA1 LEU 47 HB2 0.03 0.01 0.03 -0.04 1.64 1.67 2r1yA1 LEU 47 HB3 -0.13 -0.01 -0.07 -0.04 1.64 1.39 2r1yA1 LEU 47 HG -0.05 -0.03 -0.15 -0.04 1.64 1.37 2r1yA1 LEU 47 HD13 -0.21 -0.01 -0.16 -0.04 0.93 0.51 2r1yA1 LEU 47 HD23 -0.37 0.03 -0.09 -0.04 0.89 0.43 2r1yA1 ILE 48 H 0.00 0.36 0.35 -0.55 8.25 8.42 2r1yA1 ILE 48 HA 0.02 0.35 0.91 -0.75 4.18 4.71 2r1yA1 ILE 48 HB 0.36 -0.15 -0.03 -0.04 1.89 2.04 2r1yA1 ILE 48 HG12 0.04 -0.12 -0.34 -0.04 1.49 1.02 2r1yA1 ILE 48 HG13 -0.04 0.01 -0.26 -0.04 1.21 0.88 2r1yA1 ILE 48 HG23 0.14 0.02 -0.44 -0.04 0.93 0.61 2r1yA1 ILE 48 HD13 0.03 0.08 -0.31 -0.04 0.88 0.64 2r1yA1 TYR 49 H -0.28 0.74 0.29 -0.55 8.29 8.49 2r1yA1 TYR 49 HA -0.07 0.14 0.69 -0.75 4.56 4.57 2r1yA1 TYR 49 HB2 -0.36 -0.09 0.10 -0.04 3.06 2.67 2r1yA1 TYR 49 HB3 -0.24 0.05 -0.07 -0.04 2.98 2.69 2r1yA1 TYR 49 HD2 -0.83 -0.04 -0.19 -0.04 7.15 6.04 2r1yA1 TYR 49 HE2 -1.05 -0.00 -0.13 -0.04 6.85 5.62 2r1yA1 TRP 50 H 0.13 0.11 0.12 -0.55 7.97 7.79 2r1yA1 TRP 50 HA 0.12 0.23 0.47 -0.75 4.62 4.69 2r1yA1 TRP 50 HB2 -0.12 0.10 0.10 -0.04 3.23 3.27 2r1yA1 TRP 50 HB3 0.05 -0.02 0.34 -0.04 3.23 3.56 2r1yA1 TRP 50 HD1 0.11 0.02 -0.04 -0.04 7.22 7.27 2r1yA1 TRP 50 HE1 -0.10 0.01 -0.04 -0.04 10.20 10.02 2r1yA1 TRP 50 HE3 -0.06 0.01 -0.01 -0.04 7.59 7.48 2r1yA1 TRP 50 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.41 2r1yA1 TRP 50 HZ3 0.13 0.01 -0.02 -0.04 7.13 7.21 2r1yA1 TRP 50 HH2 0.10 0.01 -0.02 -0.04 7.19 7.24 2r1yA1 ALA 51 H 0.15 0.63 -0.07 -0.55 8.40 8.56 2r1yA1 ALA 51 HA 0.20 0.02 0.17 -0.75 4.34 3.99 2r1yA1 ALA 51 HB3 0.34 0.02 -0.12 -0.04 1.41 1.61 2r1yA1 SER 52 H 0.15 0.37 -0.41 -0.55 8.46 8.03 2r1yA1 SER 52 HA 0.10 0.17 0.94 -0.75 4.49 4.95 2r1yA1 SER 52 HB2 0.07 0.01 0.19 -0.04 3.95 4.17 2r1yA1 SER 52 HB3 0.12 -0.03 -0.18 -0.04 3.93 3.80 2r1yA1 THR 53 H -0.03 0.48 0.14 -0.55 8.28 8.31 2r1yA1 THR 53 HA -0.05 0.10 0.78 -0.75 4.39 4.47 2r1yA1 THR 53 HB -0.80 0.01 0.12 -0.04 4.32 3.61 2r1yA1 THR 53 HG23 -0.21 -0.01 -0.15 -0.04 1.22 0.81 2r1yA1 ARG 54 H -0.03 0.18 0.22 -0.55 8.46 8.27 2r1yA1 ARG 54 HA -0.01 0.13 0.70 -0.75 4.34 4.41 2r1yA1 ARG 54 HB2 0.02 0.04 0.12 -0.04 1.90 2.05 2r1yA1 ARG 54 HB3 0.02 -0.10 0.18 -0.04 1.80 1.86 2r1yA1 ARG 54 HG2 0.03 0.13 -0.20 -0.04 1.67 1.60 2r1yA1 ARG 54 HG3 0.04 0.01 0.00 -0.04 1.67 1.68 2r1yA1 ARG 54 HD2 0.04 -0.16 -0.05 -0.04 3.22 3.01 2r1yA1 ARG 54 HD3 0.08 0.19 -0.34 -0.04 3.22 3.11 2r1yA1 GLU 55 H 0.04 0.62 0.26 -0.55 8.60 8.98 2r1yA1 GLU 55 HA 0.15 -0.05 0.38 -0.75 4.29 4.01 2r1yA1 GLU 55 HB2 0.13 -0.09 -0.12 -0.04 2.09 1.97 2r1yA1 GLU 55 HB3 0.03 0.12 -0.03 -0.04 1.99 2.07 2r1yA1 GLU 55 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.21 2r1yA1 GLU 55 HG3 0.02 0.21 -0.06 -0.04 2.34 2.47 2r1yA1 SER 56 H 0.06 0.04 0.15 -0.55 8.46 8.16 2r1yA1 SER 56 HA 0.03 0.07 0.49 -0.75 4.49 4.32 2r1yA1 SER 56 HB2 0.02 -0.02 0.10 -0.04 3.95 4.02 2r1yA1 SER 56 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 2r1yA1 GLY 57 H 0.02 0.13 0.15 -0.55 8.43 8.19 2r1yA1 GLY 57 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 2r1yA1 GLY 57 HA3 0.01 0.12 0.56 -0.51 4.01 4.19 2r1yA1 VAL 58 H 0.02 0.43 -0.39 -0.55 8.24 7.74 2r1yA1 VAL 58 HA -0.01 0.09 0.60 -0.75 4.13 4.06 2r1yA1 VAL 58 HB 0.01 0.11 0.09 -0.04 2.12 2.29 2r1yA1 VAL 58 HG13 -0.11 0.02 -0.04 -0.04 0.97 0.81 2r1yA1 VAL 58 HG23 -0.05 0.00 0.01 -0.04 0.95 0.88 2r1yA1 PRO 59 HA 0.09 0.02 0.46 -0.51 4.44 4.50 2r1yA1 PRO 59 HB2 0.33 -0.04 0.05 -0.04 2.28 2.58 2r1yA1 PRO 59 HB3 0.12 -0.00 0.12 -0.04 2.02 2.21 2r1yA1 PRO 59 HG2 0.27 0.03 0.07 -0.04 2.03 2.35 2r1yA1 PRO 59 HG3 0.12 0.06 0.09 -0.04 2.03 2.25 2r1yA1 PRO 59 HD2 0.11 0.07 0.19 -0.04 3.68 4.01 2r1yA1 PRO 59 HD3 0.06 0.27 0.28 -0.04 3.65 4.22 2r1yA1 ASP 60 H 0.06 0.10 0.18 -0.55 8.40 8.19 2r1yA1 ASP 60 HA 0.05 0.18 0.44 -0.75 4.63 4.55 2r1yA1 ASP 60 HB2 0.02 -0.03 0.16 -0.04 2.71 2.83 2r1yA1 ASP 60 HB3 0.00 -0.00 -0.03 -0.04 2.70 2.63 2r1yA1 ARG 61 H 0.01 -0.01 -0.41 -0.55 8.46 7.49 2r1yA1 ARG 61 HA -0.11 0.04 0.34 -0.75 4.34 3.85 2r1yA1 ARG 61 HB2 -0.30 0.19 0.06 -0.04 1.90 1.82 2r1yA1 ARG 61 HB3 -0.13 -0.03 0.01 -0.04 1.80 1.61 2r1yA1 ARG 61 HG2 -0.19 -0.03 -0.10 -0.04 1.67 1.31 2r1yA1 ARG 61 HG3 -0.49 0.01 -0.10 -0.04 1.67 1.05 2r1yA1 ARG 61 HD2 -0.08 0.12 -0.01 -0.04 3.22 3.20 2r1yA1 ARG 61 HD3 -0.02 -0.12 0.00 -0.04 3.22 3.04 2r1yA1 PHE 62 H 0.15 0.37 -0.42 -0.55 8.34 7.88 2r1yA1 PHE 62 HA -0.11 0.19 0.81 -0.75 4.62 4.76 2r1yA1 PHE 62 HB2 -0.03 0.13 0.05 -0.04 3.15 3.27 2r1yA1 PHE 62 HB3 -0.08 -0.06 -0.11 -0.04 3.06 2.77 2r1yA1 PHE 62 HD2 -0.06 0.07 -0.08 -0.04 7.28 7.17 2r1yA1 PHE 62 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.32 2r1yA1 PHE 62 HZ 0.10 0.00 -0.07 -0.04 7.32 7.30 2r1yA1 THR 63 H -0.07 0.60 0.32 -0.55 8.28 8.58 2r1yA1 THR 63 HA 0.00 0.16 0.92 -0.75 4.39 4.72 2r1yA1 THR 63 HB -0.06 -0.07 0.09 -0.04 4.32 4.24 2r1yA1 THR 63 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 2r1yA1 GLY 64 H 0.01 0.19 0.15 -0.55 8.43 8.24 2r1yA1 GLY 64 HA2 -0.10 0.20 1.02 -0.51 4.01 4.62 2r1yA1 GLY 64 HA3 0.08 0.11 0.40 -0.51 4.01 4.09 2r1yA1 SER 65 H 0.16 0.55 0.43 -0.55 8.46 9.06 2r1yA1 SER 65 HA 0.13 0.16 0.68 -0.75 4.49 4.71 2r1yA1 SER 65 HB2 0.04 -0.13 0.14 -0.04 3.95 3.97 2r1yA1 SER 65 HB3 0.04 0.08 -0.18 -0.04 3.93 3.83 2r1yA1 GLY 66 H 0.06 0.10 0.16 -0.55 8.43 8.20 2r1yA1 GLY 66 HA2 -0.07 -0.01 0.42 -0.51 4.01 3.84 2r1yA1 GLY 66 HA3 -0.08 0.24 1.06 -0.51 4.01 4.72 2r1yA1 SER 67 H -0.44 0.53 0.34 -0.55 8.46 8.34 2r1yA1 SER 67 HA 0.03 0.06 0.47 -0.75 4.49 4.30 2r1yA1 SER 67 HB2 0.00 0.17 -0.23 -0.04 3.95 3.85 2r1yA1 SER 67 HB3 -0.07 -0.02 -0.07 -0.04 3.93 3.73 2r1yA1 GLY 68 H 0.06 0.13 0.07 -0.55 8.43 8.15 2r1yA1 GLY 68 HA2 0.01 -0.09 0.41 -0.51 4.01 3.83 2r1yA1 GLY 68 HA3 -0.08 0.11 0.43 -0.51 4.01 3.97 2r1yA1 THR 69 H -0.13 0.21 0.32 -0.55 8.28 8.14 2r1yA1 THR 69 HA 0.08 0.21 0.92 -0.75 4.39 4.86 2r1yA1 THR 69 HB -0.00 0.19 0.16 -0.04 4.32 4.63 2r1yA1 THR 69 HG23 -0.02 -0.02 -0.33 -0.04 1.22 0.81 2r1yA1 ASP 70 H -0.49 0.38 0.07 -0.55 8.40 7.81 2r1yA1 ASP 70 HA -0.03 0.33 1.09 -0.75 4.63 5.27 2r1yA1 ASP 70 HB2 -0.15 -0.05 0.11 -0.04 2.71 2.59 2r1yA1 ASP 70 HB3 -0.05 0.04 0.01 -0.04 2.70 2.65 2r1yA1 PHE 71 H 0.21 0.61 0.40 -0.55 8.34 9.00 2r1yA1 PHE 71 HA 0.17 0.22 0.98 -0.75 4.62 5.24 2r1yA1 PHE 71 HB2 0.18 -0.04 -0.05 -0.04 3.15 3.20 2r1yA1 PHE 71 HB3 0.38 0.09 -0.02 -0.04 3.06 3.47 2r1yA1 PHE 71 HD2 0.09 0.18 -0.35 -0.04 7.28 7.16 2r1yA1 PHE 71 HE2 0.04 0.05 -0.36 -0.04 7.38 7.07 2r1yA1 PHE 71 HZ 0.03 -0.11 -0.29 -0.04 7.32 6.90 2r1yA1 THR 72 H 0.37 0.63 0.31 -0.55 8.28 9.04 2r1yA1 THR 72 HA 0.22 0.31 1.07 -0.75 4.39 5.23 2r1yA1 THR 72 HB 0.05 -0.07 -0.03 -0.04 4.32 4.22 2r1yA1 THR 72 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.95 2r1yA1 LEU 73 H -0.38 0.58 0.29 -0.55 8.37 8.31 2r1yA1 LEU 73 HA -0.57 0.29 1.01 -0.75 4.35 4.32 2r1yA1 LEU 73 HB2 -2.88 -0.04 -0.07 -0.04 1.64 -1.40 2r1yA1 LEU 73 HB3 -1.20 -0.03 0.05 -0.04 1.64 0.41 2r1yA1 LEU 73 HG -0.45 0.03 -0.40 -0.04 1.64 0.78 2r1yA1 LEU 73 HD13 -0.41 0.03 -0.20 -0.04 0.93 0.30 2r1yA1 LEU 73 HD23 -0.42 -0.01 -0.19 -0.04 0.89 0.23 2r1yA1 THR 74 H -0.23 0.74 0.30 -0.55 8.28 8.55 2r1yA1 THR 74 HA -0.18 0.29 1.06 -0.75 4.39 4.80 2r1yA1 THR 74 HB -0.11 0.02 0.13 -0.04 4.32 4.32 2r1yA1 THR 74 HG23 -0.10 -0.00 -0.13 -0.04 1.22 0.94 2r1yA1 ILE 75 H -0.21 0.56 0.26 -0.55 8.25 8.32 2r1yA1 ILE 75 HA -0.38 0.42 1.01 -0.75 4.18 4.47 2r1yA1 ILE 75 HB -0.26 -0.12 0.11 -0.04 1.89 1.58 2r1yA1 ILE 75 HG12 -0.35 0.04 -0.21 -0.04 1.49 0.93 2r1yA1 ILE 75 HG13 -0.32 -0.04 -0.25 -0.04 1.21 0.57 2r1yA1 ILE 75 HG23 -0.64 0.03 -0.21 -0.04 0.93 0.06 2r1yA1 ILE 75 HD13 -0.29 -0.01 -0.12 -0.04 0.88 0.42 2r1yA1 THR 76 H -0.21 0.60 0.16 -0.55 8.28 8.28 2r1yA1 THR 76 HA -0.12 0.02 0.74 -0.75 4.39 4.27 2r1yA1 THR 76 HB -0.08 -0.04 0.03 -0.04 4.32 4.19 2r1yA1 THR 76 HG23 -0.08 0.01 -0.05 -0.04 1.22 1.05 2r1yA1 SER 77 H -0.08 0.09 -0.11 -0.55 8.46 7.82 2r1yA1 SER 77 HA -0.07 0.12 0.02 -0.75 4.49 3.81 2r1yA1 SER 77 HB2 -0.07 0.03 0.03 -0.04 3.95 3.89 2r1yA1 SER 77 HB3 -0.05 -0.02 0.10 -0.04 3.93 3.92 2r1yA1 VAL 78 H -0.10 0.63 -0.18 -0.55 8.24 8.04 2r1yA1 VAL 78 HA -0.15 0.06 0.20 -0.75 4.13 3.49 2r1yA1 VAL 78 HB -0.10 0.12 -0.08 -0.04 2.12 2.01 2r1yA1 VAL 78 HG13 -0.05 -0.04 -0.32 -0.04 0.97 0.52 2r1yA1 VAL 78 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 2r1yA1 GLN 79 H -0.04 0.15 0.15 -0.55 8.47 8.18 2r1yA1 GLN 79 HA -0.03 0.17 0.89 -0.75 4.36 4.64 2r1yA1 GLN 79 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 2r1yA1 GLN 79 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.08 2r1yA1 GLN 79 HG2 -0.03 0.09 -0.10 -0.04 2.40 2.31 2r1yA1 GLN 79 HG3 -0.05 0.10 -0.03 -0.04 2.39 2.37 2r1yA1 GLN 79 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2r1yA1 GLN 79 HE22 -0.03 0.12 0.00 -0.04 7.69 7.74 2r1yA1 ALA 80 H -0.01 0.19 0.16 -0.55 8.40 8.18 2r1yA1 ALA 80 HA -0.02 0.04 0.32 -0.75 4.34 3.93 2r1yA1 ALA 80 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.35 2r1yA1 GLU 81 H 0.02 -0.02 -0.23 -0.55 8.60 7.82 2r1yA1 GLU 81 HA 0.02 0.14 0.42 -0.75 4.29 4.12 2r1yA1 GLU 81 HB2 0.04 0.02 0.10 -0.04 2.09 2.22 2r1yA1 GLU 81 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 2r1yA1 GLU 81 HG2 0.06 -0.02 -0.12 -0.04 2.34 2.23 2r1yA1 GLU 81 HG3 0.06 0.02 -0.04 -0.04 2.34 2.34 2r1yA1 ASP 82 H 0.07 0.49 -0.48 -0.55 8.40 7.93 2r1yA1 ASP 82 HA 0.23 0.11 0.44 -0.75 4.63 4.65 2r1yA1 ASP 82 HB2 0.08 0.11 0.00 -0.04 2.71 2.86 2r1yA1 ASP 82 HB3 0.25 -0.02 0.02 -0.04 2.70 2.92 2r1yA1 LEU 83 H 0.06 0.26 -0.33 -0.55 8.37 7.82 2r1yA1 LEU 83 HA 0.10 0.12 0.43 -0.75 4.35 4.24 2r1yA1 LEU 83 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 2r1yA1 LEU 83 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 2r1yA1 LEU 83 HG 0.03 0.04 -0.29 -0.04 1.64 1.37 2r1yA1 LEU 83 HD13 0.03 0.02 0.11 -0.04 0.93 1.04 2r1yA1 LEU 83 HD23 -0.01 -0.04 -0.14 -0.04 0.89 0.65 2r1yA1 ALA 84 H 0.11 0.40 0.41 -0.55 8.40 8.77 2r1yA1 ALA 84 HA -0.04 0.03 0.54 -0.75 4.34 4.10 2r1yA1 ALA 84 HB3 -0.32 0.04 -0.31 -0.04 1.41 0.78 2r1yA1 VAL 85 H -0.09 0.59 0.29 -0.55 8.24 8.48 2r1yA1 VAL 85 HA -0.03 0.26 1.03 -0.75 4.13 4.63 2r1yA1 VAL 85 HB -0.04 0.00 0.12 -0.04 2.12 2.16 2r1yA1 VAL 85 HG13 -0.49 -0.00 -0.24 -0.04 0.97 0.19 2r1yA1 VAL 85 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 2r1yA1 TYR 86 H 0.12 0.66 0.31 -0.55 8.29 8.82 2r1yA1 TYR 86 HA 0.15 0.30 1.03 -0.75 4.56 5.29 2r1yA1 TYR 86 HB2 0.14 -0.02 0.11 -0.04 3.06 3.25 2r1yA1 TYR 86 HB3 0.32 -0.02 -0.08 -0.04 2.98 3.16 2r1yA1 TYR 86 HD2 0.08 0.05 -0.12 -0.04 7.15 7.13 2r1yA1 TYR 86 HE2 0.07 0.03 -0.08 -0.04 6.85 6.83 2r1yA1 TYR 87 H 0.45 0.70 0.33 -0.55 8.29 9.22 2r1yA1 TYR 87 HA 0.22 0.05 0.91 -0.75 4.56 4.99 2r1yA1 TYR 87 HB2 0.28 -0.05 0.05 -0.04 3.06 3.30 2r1yA1 TYR 87 HB3 0.31 0.09 -0.05 -0.04 2.98 3.29 2r1yA1 TYR 87 HD2 0.08 0.08 -0.18 -0.04 7.15 7.08 2r1yA1 TYR 87 HE2 -0.01 0.07 -0.22 -0.04 6.85 6.65 2r1yA1 CYS 88 H 0.00 0.05 0.15 -0.55 8.50 8.17 2r1yA1 CYS 88 HA -0.50 0.40 1.09 -0.75 4.58 4.81 2r1yA1 CYS 88 HB2 -0.88 0.01 0.01 -0.04 2.97 2.06 2r1yA1 CYS 88 HB3 -1.95 0.03 -0.05 -0.04 2.97 0.96 2r1yA1 LYS 89 H -0.31 0.45 0.27 -0.55 8.42 8.28 2r1yA1 LYS 89 HA -0.31 0.27 0.98 -0.75 4.32 4.51 2r1yA1 LYS 89 HB2 -0.32 0.01 -0.34 -0.04 1.87 1.18 2r1yA1 LYS 89 HB3 -0.02 -0.07 -0.03 -0.04 1.79 1.62 2r1yA1 LYS 89 HG2 -0.56 0.17 -0.20 -0.04 1.46 0.82 2r1yA1 LYS 89 HG3 -2.09 -0.04 -0.23 -0.04 1.46 -0.94 2r1yA1 LYS 89 HD2 -0.50 0.00 -0.16 -0.04 1.69 0.99 2r1yA1 LYS 89 HD3 -0.40 -0.02 -0.17 -0.04 1.68 1.05 2r1yA1 LYS 89 HE2 -0.04 -0.10 -0.22 -0.04 2.99 2.59 2r1yA1 LYS 89 HE3 -0.15 0.07 -0.36 -0.04 2.99 2.50 2r1yA1 GLN 90 H -0.20 0.53 0.32 -0.55 8.47 8.57 2r1yA1 GLN 90 HA -0.10 0.31 0.97 -0.75 4.36 4.79 2r1yA1 GLN 90 HB2 0.01 -0.09 0.14 -0.04 2.15 2.17 2r1yA1 GLN 90 HB3 -0.09 -0.00 0.06 -0.04 2.02 1.95 2r1yA1 GLN 90 HG2 -0.03 0.03 -0.05 -0.04 2.40 2.31 2r1yA1 GLN 90 HG3 -0.09 0.03 0.20 -0.04 2.39 2.49 2r1yA1 GLN 90 HE21 0.02 0.54 -0.24 -0.04 6.97 7.25 2r1yA1 GLN 90 HE22 -0.02 0.01 -0.20 -0.04 7.69 7.43 2r1yA1 SER 91 H 0.11 0.43 0.26 -0.55 8.46 8.72 2r1yA1 SER 91 HA 0.01 0.49 0.77 -0.75 4.49 4.99 2r1yA1 SER 91 HB2 -0.03 0.02 0.13 -0.04 3.95 4.04 2r1yA1 SER 91 HB3 -0.06 0.01 -0.11 -0.04 3.93 3.72 2r1yA1 TYR 92 H 0.24 0.06 0.06 -0.55 8.29 8.10 2r1yA1 TYR 92 HA 0.25 0.06 0.54 -0.75 4.56 4.66 2r1yA1 TYR 92 HB2 0.02 -0.04 0.18 -0.04 3.06 3.18 2r1yA1 TYR 92 HB3 0.02 0.00 0.05 -0.04 2.98 3.01 2r1yA1 TYR 92 HD2 -0.13 0.04 -0.20 -0.04 7.15 6.81 2r1yA1 TYR 92 HE2 -0.10 -0.02 -0.32 -0.04 6.85 6.38 2r1yA1 ASN 93 H 0.17 0.13 -0.29 -0.55 8.53 7.99 2r1yA1 ASN 93 HA 0.05 0.11 0.67 -0.75 4.76 4.83 2r1yA1 ASN 93 HB2 0.24 0.02 -0.19 -0.04 2.88 2.91 2r1yA1 ASN 93 HB3 0.12 -0.03 0.02 -0.04 2.79 2.86 2r1yA1 ASN 93 HD21 0.05 -0.00 -0.04 -0.04 7.03 7.00 2r1yA1 ASN 93 HD22 0.11 0.00 -0.06 -0.04 7.74 7.75 2r1yA1 LEU 94 H 0.02 0.12 -0.00 -0.55 8.37 7.96 2r1yA1 LEU 94 HA -0.00 0.02 0.26 -0.75 4.35 3.88 2r1yA1 LEU 94 HB2 0.01 0.17 0.17 -0.04 1.64 1.94 2r1yA1 LEU 94 HB3 -0.00 -0.01 0.22 -0.04 1.64 1.80 2r1yA1 LEU 94 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 2r1yA1 LEU 94 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2r1yA1 LEU 94 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 2r1yA1 ARG 95 H -0.02 0.23 0.23 -0.55 8.46 8.35 2r1yA1 ARG 95 HA -0.08 0.36 0.72 -0.75 4.34 4.58 2r1yA1 ARG 95 HB2 -0.09 -0.07 -0.01 -0.04 1.90 1.68 2r1yA1 ARG 95 HB3 -0.28 -0.00 0.01 -0.04 1.80 1.49 2r1yA1 ARG 95 HG2 -0.12 -0.05 -0.09 -0.04 1.67 1.38 2r1yA1 ARG 95 HG3 -0.08 0.13 0.05 -0.04 1.67 1.73 2r1yA1 ARG 95 HD2 -0.03 -0.25 -0.76 -0.04 3.22 2.14 2r1yA1 ARG 95 HD3 -0.04 -0.02 -0.15 -0.04 3.22 2.96 2r1yA1 THR 96 H -0.21 0.45 0.27 -0.55 8.28 8.25 2r1yA1 THR 96 HA -0.04 0.12 0.78 -0.75 4.39 4.50 2r1yA1 THR 96 HB -0.05 -0.12 0.06 -0.04 4.32 4.17 2r1yA1 THR 96 HG23 0.01 0.09 0.05 -0.04 1.22 1.33 2r1yA1 PHE 97 H 0.16 0.17 0.19 -0.55 8.34 8.31 2r1yA1 PHE 97 HA -0.03 0.16 1.02 -0.75 4.62 5.02 2r1yA1 PHE 97 HB2 -0.08 -0.03 0.13 -0.04 3.15 3.13 2r1yA1 PHE 97 HB3 -0.04 0.18 0.09 -0.04 3.06 3.25 2r1yA1 PHE 97 HD2 -0.09 0.02 -0.07 -0.04 7.28 7.10 2r1yA1 PHE 97 HE2 -0.35 -0.01 -0.13 -0.04 7.38 6.84 2r1yA1 PHE 97 HZ -0.37 -0.01 -0.11 -0.04 7.32 6.79 2r1yA1 GLY 98 H 0.13 0.59 0.28 -0.55 8.43 8.88 2r1yA1 GLY 98 HA2 0.09 0.25 0.56 -0.51 4.01 4.41 2r1yA1 GLY 98 HA3 0.10 -0.10 0.28 -0.51 4.01 3.78 2r1yA1 GLY 99 H 0.11 0.08 0.17 -0.55 8.43 8.25 2r1yA1 GLY 99 HA2 0.18 0.12 0.53 -0.51 4.01 4.33 2r1yA1 GLY 99 HA3 0.11 0.02 0.40 -0.51 4.01 4.03 2r1yA1 GLY 100 H 0.13 -0.14 -0.26 -0.55 8.43 7.62 2r1yA1 GLY 100 HA2 -0.28 0.19 0.37 -0.51 4.01 3.78 2r1yA1 GLY 100 HA3 -0.47 0.10 0.41 -0.51 4.01 3.54 2r1yA1 THR 101 H -0.02 0.48 0.28 -0.55 8.28 8.47 2r1yA1 THR 101 HA 0.05 0.34 0.77 -0.75 4.39 4.79 2r1yA1 THR 101 HB 0.17 -0.10 0.09 -0.04 4.32 4.44 2r1yA1 THR 101 HG23 0.07 -0.02 -0.37 -0.04 1.22 0.86 2r1yA1 LYS 102 H 0.04 0.70 0.27 -0.55 8.42 8.87 2r1yA1 LYS 102 HA 0.06 0.14 0.93 -0.75 4.32 4.69 2r1yA1 LYS 102 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 2r1yA1 LYS 102 HB3 0.04 -0.02 0.27 -0.04 1.79 2.03 2r1yA1 LYS 102 HG2 0.06 -0.03 -0.35 -0.04 1.46 1.10 2r1yA1 LYS 102 HG3 0.05 0.03 -0.09 -0.04 1.46 1.41 2r1yA1 LYS 102 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.61 2r1yA1 LYS 102 HD3 0.04 0.01 -0.02 -0.04 1.68 1.66 2r1yA1 LYS 102 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 2r1yA1 LYS 102 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.94 2r1yA1 LEU 103 H 0.16 0.79 0.41 -0.55 8.37 9.19 2r1yA1 LEU 103 HA 0.08 0.16 0.95 -0.75 4.35 4.79 2r1yA1 LEU 103 HB2 0.13 -0.05 -0.02 -0.04 1.64 1.67 2r1yA1 LEU 103 HB3 0.33 0.09 0.22 -0.04 1.64 2.25 2r1yA1 LEU 103 HG 0.09 -0.01 -0.36 -0.04 1.64 1.31 2r1yA1 LEU 103 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 2r1yA1 LEU 103 HD23 0.06 0.03 -0.18 -0.04 0.89 0.76 2r1yA1 GLU 104 H 0.08 0.69 0.40 -0.55 8.60 9.22 2r1yA1 GLU 104 HA 0.08 0.15 0.88 -0.75 4.29 4.65 2r1yA1 GLU 104 HB2 0.17 0.01 0.05 -0.04 2.09 2.27 2r1yA1 GLU 104 HB3 0.13 -0.01 0.04 -0.04 1.99 2.11 2r1yA1 GLU 104 HG2 0.08 0.38 0.12 -0.04 2.34 2.89 2r1yA1 GLU 104 HG3 0.12 -0.09 -0.18 -0.04 2.34 2.15 2r1yA1 ILE 105 H 0.07 0.20 0.15 -0.55 8.25 8.11 2r1yA1 ILE 105 HA 0.02 0.29 0.92 -0.75 4.18 4.65 2r1yA1 ILE 105 HB -0.03 -0.02 0.08 -0.04 1.89 1.87 2r1yA1 ILE 105 HG12 0.02 -0.08 -0.18 -0.04 1.49 1.21 2r1yA1 ILE 105 HG13 -0.00 0.08 -0.01 -0.04 1.21 1.23 2r1yA1 ILE 105 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 2r1yA1 ILE 105 HD13 0.02 0.01 -0.31 -0.04 0.88 0.56 2r1yA1 LYS 106 H 0.00 0.42 -0.17 -0.55 8.42 8.12 2r1yA1 LYS 106 HA 0.03 0.13 0.74 -0.75 4.32 4.46 2r1yA1 LYS 106 HB2 0.08 -0.03 -0.19 -0.04 1.87 1.70 2r1yA1 LYS 106 HB3 0.01 -0.09 -0.23 -0.04 1.79 1.44 2r1yA1 LYS 106 HG2 0.00 0.00 -0.24 -0.04 1.46 1.19 2r1yA1 LYS 106 HG3 0.13 0.04 0.02 -0.04 1.46 1.60 2r1yA1 LYS 106 HD2 0.09 -0.01 -0.08 -0.04 1.69 1.64 2r1yA1 LYS 106 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.56 2r1yA1 LYS 106 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.94 2r1yA1 LYS 106 HE3 0.13 0.05 -0.03 -0.04 2.99 3.10 2r1yA1 ARG 107 H -0.76 0.26 0.15 -0.55 8.46 7.56 2r1yA1 ARG 107 HA -0.17 0.07 0.54 -0.75 4.34 4.02 2r1yA1 ARG 107 HB2 -0.20 -0.06 0.11 -0.04 1.90 1.71 2r1yA1 ARG 107 HB3 -0.24 0.02 -0.14 -0.04 1.80 1.39 2r1yA1 ARG 107 HG2 -0.67 0.10 -0.11 -0.04 1.67 0.95 2r1yA1 ARG 107 HG3 -1.13 -0.04 -0.22 -0.04 1.67 0.24 2r1yA1 ARG 107 HD2 -0.15 0.18 -0.08 -0.04 3.22 3.13 2r1yA1 ARG 107 HD3 -0.10 -0.05 -0.31 -0.04 3.22 2.73 2r1yA1 ALA 108 H -0.10 0.11 0.10 -0.55 8.40 7.96 2r1yA1 ALA 108 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 2r1yA1 ALA 108 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2r1yA1 ASP 109 H 0.13 0.02 0.15 -0.55 8.40 8.15 2r1yA1 ASP 109 HA 0.39 0.14 0.38 -0.75 4.63 4.78 2r1yA1 ASP 109 HB2 0.13 -0.06 0.10 -0.04 2.71 2.84 2r1yA1 ASP 109 HB3 0.20 0.04 0.06 -0.04 2.70 2.96 2r1yA1 ALA 110 H 0.35 0.57 0.40 -0.55 8.40 9.18 2r1yA1 ALA 110 HA 0.13 0.08 0.84 -0.75 4.34 4.63 2r1yA1 ALA 110 HB3 0.14 0.02 -0.02 -0.04 1.41 1.50 2r1yA1 ALA 111 H 0.10 0.11 0.15 -0.55 8.40 8.21 2r1yA1 ALA 111 HA 0.03 0.03 0.57 -0.75 4.34 4.22 2r1yA1 ALA 111 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 2r1yA1 PRO 112 HA 0.13 0.33 0.33 -0.51 4.44 4.72 2r1yA1 PRO 112 HB2 -0.06 -0.04 -0.26 -0.04 2.28 1.87 2r1yA1 PRO 112 HB3 -0.22 0.01 -0.16 -0.04 2.02 1.61 2r1yA1 PRO 112 HG2 -0.12 0.01 -0.03 -0.04 2.03 1.84 2r1yA1 PRO 112 HG3 -0.34 0.01 -0.07 -0.04 2.03 1.59 2r1yA1 PRO 112 HD2 -0.08 0.04 0.18 -0.04 3.68 3.78 2r1yA1 PRO 112 HD3 -0.51 0.12 0.13 -0.04 3.65 3.36 2r1yA1 THR 113 H 0.09 0.64 0.27 -0.55 8.28 8.73 2r1yA1 THR 113 HA 0.02 0.12 0.83 -0.75 4.39 4.60 2r1yA1 THR 113 HB 0.06 -0.08 0.17 -0.04 4.32 4.44 2r1yA1 THR 113 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.13 2r1yA1 VAL 114 H 0.00 0.20 0.11 -0.55 8.24 8.00 2r1yA1 VAL 114 HA 0.03 0.40 0.95 -0.75 4.13 4.76 2r1yA1 VAL 114 HB -0.05 -0.02 -0.02 -0.04 2.12 1.99 2r1yA1 VAL 114 HG13 -0.09 0.00 -0.21 -0.04 0.97 0.64 2r1yA1 VAL 114 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 2r1yA1 SER 115 H 0.08 0.62 0.39 -0.55 8.46 9.01 2r1yA1 SER 115 HA -0.11 0.15 0.90 -0.75 4.49 4.68 2r1yA1 SER 115 HB2 0.32 -0.08 0.09 -0.04 3.95 4.24 2r1yA1 SER 115 HB3 -0.29 0.05 -0.01 -0.04 3.93 3.65 2r1yA1 ILE 116 H -0.32 0.21 0.18 -0.55 8.25 7.77 2r1yA1 ILE 116 HA -0.10 0.34 1.18 -0.75 4.18 4.85 2r1yA1 ILE 116 HB -0.02 -0.04 -0.15 -0.04 1.89 1.64 2r1yA1 ILE 116 HG12 0.39 -0.00 -0.26 -0.04 1.49 1.58 2r1yA1 ILE 116 HG13 0.29 0.10 -0.06 -0.04 1.21 1.50 2r1yA1 ILE 116 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 2r1yA1 ILE 116 HD13 0.30 -0.04 -0.22 -0.04 0.88 0.88 2r1yA1 PHE 117 H 0.12 0.58 0.30 -0.55 8.34 8.78 2r1yA1 PHE 117 HA -0.11 0.18 0.91 -0.75 4.62 4.85 2r1yA1 PHE 117 HB2 -0.14 -0.09 0.11 -0.04 3.15 3.00 2r1yA1 PHE 117 HB3 -0.11 0.08 0.01 -0.04 3.06 3.00 2r1yA1 PHE 117 HD2 -0.19 0.07 -0.12 -0.04 7.28 7.00 2r1yA1 PHE 117 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.17 2r1yA1 PHE 117 HZ 0.19 -0.02 -0.09 -0.04 7.32 7.36 2r1yA1 PRO 118 HA -0.42 0.07 0.52 -0.51 4.44 4.10 2r1yA1 PRO 118 HB2 -0.37 0.16 0.02 -0.04 2.28 2.04 2r1yA1 PRO 118 HB3 -1.55 -0.04 0.05 -0.04 2.02 0.44 2r1yA1 PRO 118 HG2 -0.21 0.03 0.00 -0.04 2.03 1.82 2r1yA1 PRO 118 HG3 -0.38 0.03 0.04 -0.04 2.03 1.68 2r1yA1 PRO 118 HD2 -0.09 0.08 0.23 -0.04 3.68 3.86 2r1yA1 PRO 118 HD3 -0.40 0.14 0.11 -0.04 3.65 3.47 2r1yA1 PRO 119 HA -0.16 0.11 0.59 -0.51 4.44 4.47 2r1yA1 PRO 119 HB2 -0.32 0.01 -0.01 -0.04 2.28 1.92 2r1yA1 PRO 119 HB3 -0.31 -0.12 0.15 -0.04 2.02 1.71 2r1yA1 PRO 119 HG2 -1.30 0.02 -0.05 -0.04 2.03 0.67 2r1yA1 PRO 119 HG3 -0.47 0.07 -0.34 -0.04 2.03 1.25 2r1yA1 PRO 119 HD2 -0.16 0.07 0.14 -0.04 3.68 3.69 2r1yA1 PRO 119 HD3 -0.10 0.09 0.13 -0.04 3.65 3.73 2r1yA1 SER 120 H -0.10 0.08 0.21 -0.55 8.46 8.10 2r1yA1 SER 120 HA -0.06 0.20 0.68 -0.75 4.49 4.56 2r1yA1 SER 120 HB2 -0.04 -0.06 0.12 -0.04 3.95 3.93 2r1yA1 SER 120 HB3 -0.06 0.16 0.13 -0.04 3.93 4.12 2r1yA1 SER 121 H -0.03 0.23 0.18 -0.55 8.46 8.29 2r1yA1 SER 121 HA -0.02 0.12 0.46 -0.75 4.49 4.29 2r1yA1 SER 121 HB2 -0.01 0.04 0.07 -0.04 3.95 4.02 2r1yA1 SER 121 HB3 -0.01 0.09 0.14 -0.04 3.93 4.10 2r1yA1 GLU 122 H -0.03 0.08 -0.12 -0.55 8.60 7.98 2r1yA1 GLU 122 HA -0.02 0.12 0.44 -0.75 4.29 4.07 2r1yA1 GLU 122 HB2 -0.02 0.06 0.01 -0.04 2.09 2.10 2r1yA1 GLU 122 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 2r1yA1 GLU 122 HG2 -0.04 -0.11 -0.05 -0.04 2.34 2.10 2r1yA1 GLU 122 HG3 -0.03 0.07 -0.05 -0.04 2.34 2.29 2r1yA1 GLN 123 H -0.05 0.14 -0.40 -0.55 8.47 7.60 2r1yA1 GLN 123 HA -0.05 0.16 0.83 -0.75 4.36 4.56 2r1yA1 GLN 123 HB2 -0.07 -0.04 0.06 -0.04 2.15 2.07 2r1yA1 GLN 123 HB3 -0.09 0.08 0.12 -0.04 2.02 2.08 2r1yA1 GLN 123 HG2 -0.08 0.19 -0.38 -0.04 2.40 2.08 2r1yA1 GLN 123 HG3 -0.06 0.00 -0.03 -0.04 2.39 2.26 2r1yA1 GLN 123 HE21 -0.09 0.03 -0.10 -0.04 6.97 6.77 2r1yA1 GLN 123 HE22 -0.07 0.04 -0.14 -0.04 7.69 7.48 2r1yA1 LEU 124 H -0.06 0.46 0.07 -0.55 8.37 8.29 2r1yA1 LEU 124 HA -0.06 0.23 0.44 -0.75 4.35 4.21 2r1yA1 LEU 124 HB2 -0.03 0.01 0.16 -0.04 1.64 1.74 2r1yA1 LEU 124 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 2r1yA1 LEU 124 HG -0.13 0.03 -0.01 -0.04 1.64 1.50 2r1yA1 LEU 124 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.72 2r1yA1 LEU 124 HD23 -0.17 0.03 -0.05 -0.04 0.89 0.66 2r1yA1 THR 125 H -0.02 0.45 -0.28 -0.55 8.28 7.87 2r1yA1 THR 125 HA -0.01 0.03 0.34 -0.75 4.39 4.00 2r1yA1 THR 125 HB -0.01 0.05 0.03 -0.04 4.32 4.35 2r1yA1 THR 125 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 2r1yA1 SER 126 H -0.02 0.34 -0.54 -0.55 8.46 7.68 2r1yA1 SER 126 HA -0.01 0.07 0.46 -0.75 4.49 4.24 2r1yA1 SER 126 HB2 -0.02 -0.00 0.10 -0.04 3.95 3.98 2r1yA1 SER 126 HB3 -0.03 0.19 0.11 -0.04 3.93 4.16 2r1yA1 GLY 127 H -0.02 0.49 -0.28 -0.55 8.43 8.08 2r1yA1 GLY 127 HA2 -0.00 0.00 0.33 -0.51 4.01 3.82 2r1yA1 GLY 127 HA3 -0.01 0.12 0.64 -0.51 4.01 4.25 2r1yA1 GLY 128 H -0.04 0.31 -0.05 -0.55 8.43 8.10 2r1yA1 GLY 128 HA2 -0.04 0.15 0.97 -0.51 4.01 4.58 2r1yA1 GLY 128 HA3 -0.06 0.02 0.23 -0.51 4.01 3.69 2r1yA1 ALA 129 H -0.11 0.56 0.11 -0.55 8.40 8.41 2r1yA1 ALA 129 HA -0.27 0.08 0.77 -0.75 4.34 4.17 2r1yA1 ALA 129 HB3 -0.51 0.01 -0.16 -0.04 1.41 0.71 2r1yA1 SER 130 H -0.18 0.10 0.09 -0.55 8.46 7.92 2r1yA1 SER 130 HA -0.19 0.38 1.12 -0.75 4.49 5.04 2r1yA1 SER 130 HB2 -0.11 -0.08 0.07 -0.04 3.95 3.79 2r1yA1 SER 130 HB3 -0.11 0.07 -0.11 -0.04 3.93 3.74 2r1yA1 VAL 131 H -0.26 0.78 0.38 -0.55 8.24 8.59 2r1yA1 VAL 131 HA -0.02 0.28 0.90 -0.75 4.13 4.53 2r1yA1 VAL 131 HB -0.42 -0.07 0.07 -0.04 2.12 1.66 2r1yA1 VAL 131 HG13 0.52 0.00 -0.12 -0.04 0.97 1.33 2r1yA1 VAL 131 HG23 -0.12 0.02 -0.10 -0.04 0.95 0.70 2r1yA1 VAL 132 H 0.14 0.52 0.26 -0.55 8.24 8.62 2r1yA1 VAL 132 HA 0.13 0.30 1.07 -0.75 4.13 4.88 2r1yA1 VAL 132 HB -0.07 -0.02 0.04 -0.04 2.12 2.02 2r1yA1 VAL 132 HG13 -0.38 -0.01 -0.20 -0.04 0.97 0.33 2r1yA1 VAL 132 HG23 -0.07 0.00 -0.25 -0.04 0.95 0.58 2r1yA1 CYS 133 H 0.28 0.75 0.39 -0.55 8.50 9.38 2r1yA1 CYS 133 HA 0.04 0.43 1.02 -0.75 4.58 5.31 2r1yA1 CYS 133 HB2 -0.10 -0.05 0.09 -0.04 2.97 2.87 2r1yA1 CYS 133 HB3 -0.10 0.01 -0.08 -0.04 2.97 2.75 2r1yA1 PHE 134 H 0.12 0.47 0.27 -0.55 8.34 8.65 2r1yA1 PHE 134 HA 0.07 0.19 1.00 -0.75 4.62 5.12 2r1yA1 PHE 134 HB2 0.20 -0.04 0.15 -0.04 3.15 3.42 2r1yA1 PHE 134 HB3 0.10 0.01 -0.04 -0.04 3.06 3.09 2r1yA1 PHE 134 HD2 0.17 0.03 0.00 -0.04 7.28 7.44 2r1yA1 PHE 134 HE2 -0.22 -0.00 -0.08 -0.04 7.38 7.04 2r1yA1 PHE 134 HZ -0.16 -0.00 -0.08 -0.04 7.32 7.03 2r1yA1 LEU 135 H 0.16 0.82 0.28 -0.55 8.37 9.09 2r1yA1 LEU 135 HA 0.06 0.17 0.70 -0.75 4.35 4.53 2r1yA1 LEU 135 HB2 0.02 -0.07 0.17 -0.04 1.64 1.71 2r1yA1 LEU 135 HB3 -0.17 0.01 -0.06 -0.04 1.64 1.39 2r1yA1 LEU 135 HG -0.23 -0.00 -0.17 -0.04 1.64 1.20 2r1yA1 LEU 135 HD13 -0.14 0.01 -0.23 -0.04 0.93 0.53 2r1yA1 LEU 135 HD23 -0.08 -0.05 -0.36 -0.04 0.89 0.37 2r1yA1 ASN 136 H 0.13 0.74 0.21 -0.55 8.53 9.07 2r1yA1 ASN 136 HA 0.12 0.07 1.05 -0.75 4.76 5.25 2r1yA1 ASN 136 HB2 0.08 0.10 0.10 -0.04 2.88 3.12 2r1yA1 ASN 136 HB3 0.03 0.01 -0.02 -0.04 2.79 2.76 2r1yA1 ASN 136 HD21 -0.20 -0.01 -0.07 -0.04 7.03 6.70 2r1yA1 ASN 136 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 2r1yA1 ASN 137 H -0.00 0.15 0.22 -0.55 8.53 8.36 2r1yA1 ASN 137 HA -0.03 -0.03 0.30 -0.75 4.76 4.24 2r1yA1 ASN 137 HB2 0.05 0.16 -0.06 -0.04 2.88 2.99 2r1yA1 ASN 137 HB3 0.02 0.00 0.11 -0.04 2.79 2.88 2r1yA1 ASN 137 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2r1yA1 ASN 137 HD22 0.02 0.06 -0.08 -0.04 7.74 7.70 2r1yA1 PHE 138 H -0.30 0.54 0.16 -0.55 8.34 8.18 2r1yA1 PHE 138 HA 0.03 0.30 0.72 -0.75 4.62 4.92 2r1yA1 PHE 138 HB2 -0.46 0.11 0.02 -0.04 3.15 2.78 2r1yA1 PHE 138 HB3 -0.16 -0.08 -0.37 -0.04 3.06 2.41 2r1yA1 PHE 138 HD2 0.02 0.08 -0.42 -0.04 7.28 6.92 2r1yA1 PHE 138 HE2 0.11 0.11 -0.17 -0.04 7.38 7.40 2r1yA1 PHE 138 HZ 0.04 -0.01 -0.25 -0.04 7.32 7.06 2r1yA1 TYR 139 H 0.38 0.62 0.33 -0.55 8.29 9.07 2r1yA1 TYR 139 HA 0.37 -0.00 0.43 -0.75 4.56 4.60 2r1yA1 TYR 139 HB2 0.12 0.07 -0.17 -0.04 3.06 3.04 2r1yA1 TYR 139 HB3 0.15 0.07 0.01 -0.04 2.98 3.17 2r1yA1 TYR 139 HD2 0.15 0.04 -0.15 -0.04 7.15 7.15 2r1yA1 TYR 139 HE2 0.16 0.04 0.06 -0.04 6.85 7.06 2r1yA1 PRO 140 HA -1.37 0.13 0.33 -0.51 4.44 3.01 2r1yA1 PRO 140 HB2 -0.25 -0.10 0.13 -0.04 2.28 2.01 2r1yA1 PRO 140 HB3 -0.40 0.07 0.12 -0.04 2.02 1.78 2r1yA1 PRO 140 HG2 -0.09 0.04 0.01 -0.04 2.03 1.95 2r1yA1 PRO 140 HG3 -0.08 0.04 0.09 -0.04 2.03 2.05 2r1yA1 PRO 140 HD2 -0.05 0.06 0.27 -0.04 3.68 3.91 2r1yA1 PRO 140 HD3 0.11 0.10 0.31 -0.04 3.65 4.12 2r1yA1 LYS 141 H -0.37 0.11 0.11 -0.55 8.42 7.72 2r1yA1 LYS 141 HA -0.08 0.11 0.22 -0.75 4.32 3.81 2r1yA1 LYS 141 HB2 -1.26 -0.00 0.09 -0.04 1.87 0.66 2r1yA1 LYS 141 HB3 -0.45 -0.02 0.05 -0.04 1.79 1.32 2r1yA1 LYS 141 HG2 -0.60 0.00 -0.06 -0.04 1.46 0.75 2r1yA1 LYS 141 HG3 -0.80 0.03 0.02 -0.04 1.46 0.66 2r1yA1 LYS 141 HD2 -0.64 -0.01 -0.01 -0.04 1.69 0.99 2r1yA1 LYS 141 HD3 -0.52 -0.02 -0.04 -0.04 1.68 1.06 2r1yA1 LYS 141 HE2 -0.93 -0.03 -0.02 -0.04 2.99 1.97 2r1yA1 LYS 141 HE3 -0.17 0.10 -0.01 -0.04 2.99 2.87 2r1yA1 ASP 142 H -0.03 -0.03 -0.21 -0.55 8.40 7.58 2r1yA1 ASP 142 HA 0.06 0.06 0.38 -0.75 4.63 4.37 2r1yA1 ASP 142 HB2 -0.04 -0.05 0.07 -0.04 2.71 2.65 2r1yA1 ASP 142 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.67 2r1yA1 ILE 143 H 0.27 0.28 0.25 -0.55 8.25 8.50 2r1yA1 ILE 143 HA 0.09 0.14 0.62 -0.75 4.18 4.27 2r1yA1 ILE 143 HB -0.10 0.13 -0.34 -0.04 1.89 1.54 2r1yA1 ILE 143 HG12 -0.20 0.00 -0.19 -0.04 1.49 1.06 2r1yA1 ILE 143 HG13 -0.08 0.08 -0.03 -0.04 1.21 1.15 2r1yA1 ILE 143 HG23 0.14 -0.02 -0.20 -0.04 0.93 0.81 2r1yA1 ILE 143 HD13 -0.89 -0.01 -0.16 -0.04 0.88 -0.22 2r1yA1 ASN 144 H 0.00 0.63 0.29 -0.55 8.53 8.90 2r1yA1 ASN 144 HA 0.07 0.14 0.93 -0.75 4.76 5.15 2r1yA1 ASN 144 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.85 2r1yA1 ASN 144 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 2r1yA1 ASN 144 HD21 0.03 0.01 -0.04 -0.04 7.03 6.98 2r1yA1 ASN 144 HD22 0.04 0.00 0.03 -0.04 7.74 7.78 2r1yA1 VAL 145 H 0.01 0.23 0.14 -0.55 8.24 8.07 2r1yA1 VAL 145 HA -0.16 0.37 0.98 -0.75 4.13 4.57 2r1yA1 VAL 145 HB -0.06 -0.03 0.03 -0.04 2.12 2.02 2r1yA1 VAL 145 HG13 -0.43 -0.02 -0.26 -0.04 0.97 0.23 2r1yA1 VAL 145 HG23 -0.17 -0.00 -0.25 -0.04 0.95 0.48 2r1yA1 LYS 146 H -0.19 0.65 0.28 -0.55 8.42 8.60 2r1yA1 LYS 146 HA -0.01 0.18 0.94 -0.75 4.32 4.68 2r1yA1 LYS 146 HB2 -0.09 -0.01 0.06 -0.04 1.87 1.79 2r1yA1 LYS 146 HB3 -0.03 0.02 -0.10 -0.04 1.79 1.64 2r1yA1 LYS 146 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 2r1yA1 LYS 146 HG3 -0.03 -0.03 -0.23 -0.04 1.46 1.13 2r1yA1 LYS 146 HD2 -0.03 -0.00 -0.09 -0.04 1.69 1.53 2r1yA1 LYS 146 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.55 2r1yA1 LYS 146 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2r1yA1 LYS 146 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2r1yA1 TRP 147 H 0.21 0.25 0.16 -0.55 7.97 8.04 2r1yA1 TRP 147 HA -0.01 0.36 1.03 -0.75 4.62 5.24 2r1yA1 TRP 147 HB2 0.01 0.16 0.14 -0.04 3.23 3.50 2r1yA1 TRP 147 HB3 0.02 -0.00 -0.05 -0.04 3.23 3.15 2r1yA1 TRP 147 HD1 0.01 0.05 -0.10 -0.04 7.22 7.13 2r1yA1 TRP 147 HE1 -0.00 -0.05 -0.24 -0.04 10.20 9.87 2r1yA1 TRP 147 HE3 0.06 0.04 -0.12 -0.04 7.59 7.53 2r1yA1 TRP 147 HZ2 -0.00 0.16 -0.20 -0.04 7.44 7.35 2r1yA1 TRP 147 HZ3 0.12 -0.04 -0.30 -0.04 7.13 6.86 2r1yA1 TRP 147 HH2 0.05 -0.03 -0.49 -0.04 7.19 6.67 2r1yA1 LYS 148 H 0.13 0.66 0.27 -0.55 8.42 8.92 2r1yA1 LYS 148 HA 0.02 0.28 0.60 -0.75 4.32 4.47 2r1yA1 LYS 148 HB2 -0.04 -0.04 -0.09 -0.04 1.87 1.67 2r1yA1 LYS 148 HB3 -0.05 -0.09 -0.38 -0.04 1.79 1.22 2r1yA1 LYS 148 HG2 -0.01 -0.03 -0.77 -0.04 1.46 0.61 2r1yA1 LYS 148 HG3 -0.05 0.02 -0.30 -0.04 1.46 1.09 2r1yA1 LYS 148 HD2 -0.03 -0.01 -0.64 -0.04 1.69 0.97 2r1yA1 LYS 148 HD3 -0.02 -0.05 -0.24 -0.04 1.68 1.33 2r1yA1 LYS 148 HE2 -0.04 -0.03 -0.17 -0.04 2.99 2.70 2r1yA1 LYS 148 HE3 -0.03 0.10 -0.09 -0.04 2.99 2.93 2r1yA1 ILE 149 H -0.09 0.84 0.15 -0.55 8.25 8.59 2r1yA1 ILE 149 HA -0.39 0.35 1.09 -0.75 4.18 4.48 2r1yA1 ILE 149 HB -0.27 0.05 0.08 -0.04 1.89 1.71 2r1yA1 ILE 149 HG12 -0.16 0.03 -0.07 -0.04 1.49 1.25 2r1yA1 ILE 149 HG13 0.01 -0.09 -0.44 -0.04 1.21 0.64 2r1yA1 ILE 149 HG23 -0.65 0.01 -0.13 -0.04 0.93 0.12 2r1yA1 ILE 149 HD13 0.03 0.01 -0.12 -0.04 0.88 0.76 2r1yA1 ASP 150 H -0.34 0.66 0.27 -0.55 8.40 8.45 2r1yA1 ASP 150 HA -0.13 -0.06 0.38 -0.75 4.63 4.06 2r1yA1 ASP 150 HB2 -0.17 0.17 -0.07 -0.04 2.71 2.60 2r1yA1 ASP 150 HB3 -0.06 0.05 0.30 -0.04 2.70 2.95 2r1yA1 GLY 151 H -0.12 0.08 -0.48 -0.55 8.43 7.36 2r1yA1 GLY 151 HA2 -0.06 -0.01 0.13 -0.51 4.01 3.56 2r1yA1 GLY 151 HA3 -0.06 0.11 0.24 -0.51 4.01 3.80 2r1yA1 SER 152 H -0.10 0.43 -0.51 -0.55 8.46 7.74 2r1yA1 SER 152 HA -0.04 0.20 1.06 -0.75 4.49 4.96 2r1yA1 SER 152 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 2r1yA1 SER 152 HB3 -0.04 0.02 -0.07 -0.04 3.93 3.79 2r1yA1 GLU 153 H -0.02 0.11 0.14 -0.55 8.60 8.28 2r1yA1 GLU 153 HA 0.02 0.22 0.43 -0.75 4.29 4.21 2r1yA1 GLU 153 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 2r1yA1 GLU 153 HB3 0.00 -0.03 0.14 -0.04 1.99 2.06 2r1yA1 GLU 153 HG2 0.03 -0.05 -0.17 -0.04 2.34 2.11 2r1yA1 GLU 153 HG3 0.06 0.08 0.06 -0.04 2.34 2.50 2r1yA1 ARG 154 H 0.10 0.84 0.30 -0.55 8.46 9.14 2r1yA1 ARG 154 HA 0.02 0.20 0.65 -0.75 4.34 4.45 2r1yA1 ARG 154 HB2 0.01 0.04 -0.07 -0.04 1.90 1.83 2r1yA1 ARG 154 HB3 0.12 -0.02 -0.03 -0.04 1.80 1.82 2r1yA1 ARG 154 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.47 2r1yA1 ARG 154 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 2r1yA1 ARG 154 HD2 -0.00 0.03 0.02 -0.04 3.22 3.21 2r1yA1 ARG 154 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2r1yA1 GLY 157 HA2 -0.03 -0.03 0.21 -0.51 4.01 3.65 2r1yA1 GLY 157 HA3 -0.06 0.08 0.33 -0.51 4.01 3.85 2r1yA1 VAL 158 H -0.00 0.20 0.24 -0.55 8.24 8.13 2r1yA1 VAL 158 HA -0.09 0.35 1.13 -0.75 4.13 4.76 2r1yA1 VAL 158 HB 0.08 -0.02 0.12 -0.04 2.12 2.26 2r1yA1 VAL 158 HG13 0.22 -0.03 -0.17 -0.04 0.97 0.95 2r1yA1 VAL 158 HG23 -0.04 0.00 0.19 -0.04 0.95 1.07 2r1yA1 LEU 159 H 0.01 0.65 0.35 -0.55 8.37 8.84 2r1yA1 LEU 159 HA 0.06 0.13 0.87 -0.75 4.35 4.65 2r1yA1 LEU 159 HB2 0.02 0.02 -0.02 -0.04 1.64 1.62 2r1yA1 LEU 159 HB3 0.01 0.01 0.20 -0.04 1.64 1.82 2r1yA1 LEU 159 HG 0.03 -0.04 -0.06 -0.04 1.64 1.52 2r1yA1 LEU 159 HD13 0.07 0.01 -0.32 -0.04 0.93 0.65 2r1yA1 LEU 159 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 2r1yA1 ASN 160 H 0.12 0.22 0.17 -0.55 8.53 8.48 2r1yA1 ASN 160 HA 0.03 0.37 1.13 -0.75 4.76 5.54 2r1yA1 ASN 160 HB2 0.25 -0.02 0.11 -0.04 2.88 3.18 2r1yA1 ASN 160 HB3 0.00 0.01 0.00 -0.04 2.79 2.76 2r1yA1 ASN 160 HD21 0.16 0.02 -0.05 -0.04 7.03 7.12 2r1yA1 ASN 160 HD22 0.21 0.01 -0.01 -0.04 7.74 7.90 2r1yA1 SER 161 H -0.06 0.56 0.34 -0.55 8.46 8.76 2r1yA1 SER 161 HA 0.29 0.11 0.73 -0.75 4.49 4.87 2r1yA1 SER 161 HB2 0.11 0.05 -0.12 -0.04 3.95 3.96 2r1yA1 SER 161 HB3 0.09 -0.05 0.04 -0.04 3.93 3.97 2r1yA1 TRP 162 H 0.63 0.16 0.16 -0.55 7.97 8.38 2r1yA1 TRP 162 HA 0.13 0.20 1.18 -0.75 4.62 5.37 2r1yA1 TRP 162 HB2 0.07 -0.08 0.13 -0.04 3.23 3.30 2r1yA1 TRP 162 HB3 0.10 0.22 0.04 -0.04 3.23 3.55 2r1yA1 TRP 162 HD1 0.05 -0.02 -0.02 -0.04 7.22 7.19 2r1yA1 TRP 162 HE1 0.28 0.32 0.02 -0.04 10.20 10.78 2r1yA1 TRP 162 HE3 0.07 -0.08 -0.08 -0.04 7.59 7.46 2r1yA1 TRP 162 HZ2 0.05 0.06 0.03 -0.04 7.44 7.54 2r1yA1 TRP 162 HZ3 0.06 0.01 -0.11 -0.04 7.13 7.06 2r1yA1 TRP 162 HH2 0.05 0.01 -0.01 -0.04 7.19 7.19 2r1yA1 THR 163 H 0.18 0.50 0.29 -0.55 8.28 8.69 2r1yA1 THR 163 HA 0.12 0.03 0.64 -0.75 4.39 4.43 2r1yA1 THR 163 HB 0.04 0.08 0.13 -0.04 4.32 4.52 2r1yA1 THR 163 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 2r1yA1 ASP 164 H 0.09 0.06 0.13 -0.55 8.40 8.13 2r1yA1 ASP 164 HA 0.16 0.07 0.63 -0.75 4.63 4.73 2r1yA1 ASP 164 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 2r1yA1 ASP 164 HB3 0.05 0.02 0.11 -0.04 2.70 2.84 2r1yA1 GLN 165 H 0.03 0.06 0.09 -0.55 8.47 8.09 2r1yA1 GLN 165 HA -0.55 0.18 0.35 -0.75 4.36 3.58 2r1yA1 GLN 165 HB2 -0.31 -0.05 0.09 -0.04 2.15 1.84 2r1yA1 GLN 165 HB3 -0.11 -0.02 0.04 -0.04 2.02 1.89 2r1yA1 GLN 165 HG2 -0.19 0.08 -0.13 -0.04 2.40 2.12 2r1yA1 GLN 165 HG3 -0.54 0.09 -0.27 -0.04 2.39 1.63 2r1yA1 GLN 165 HE21 0.15 0.41 0.23 -0.04 6.97 7.72 2r1yA1 GLN 165 HE22 -0.04 0.53 0.13 -0.04 7.69 8.27 2r1yA1 ASP 166 H -0.23 0.69 0.23 -0.55 8.40 8.54 2r1yA1 ASP 166 HA -0.07 0.13 0.58 -0.75 4.63 4.52 2r1yA1 ASP 166 HB2 -0.09 0.15 0.10 -0.04 2.71 2.83 2r1yA1 ASP 166 HB3 -0.09 -0.24 0.14 -0.04 2.70 2.47 2r1yA1 SER 167 H -0.04 0.18 0.17 -0.55 8.46 8.22 2r1yA1 SER 167 HA -0.02 0.26 0.33 -0.75 4.49 4.31 2r1yA1 SER 167 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 2r1yA1 SER 167 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 2r1yA1 LYS 168 H -0.04 -0.08 -0.28 -0.55 8.42 7.46 2r1yA1 LYS 168 HA -0.02 0.20 0.77 -0.75 4.32 4.52 2r1yA1 LYS 168 HB2 -0.02 0.03 -0.01 -0.04 1.87 1.83 2r1yA1 LYS 168 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 2r1yA1 LYS 168 HG2 -0.02 0.03 -0.24 -0.04 1.46 1.19 2r1yA1 LYS 168 HG3 -0.01 0.02 0.01 -0.04 1.46 1.43 2r1yA1 LYS 168 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 2r1yA1 LYS 168 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2r1yA1 LYS 168 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2r1yA1 LYS 168 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.90 2r1yA1 ASP 169 H -0.05 -0.04 -0.00 -0.55 8.40 7.76 2r1yA1 ASP 169 HA -0.04 0.30 0.86 -0.75 4.63 4.99 2r1yA1 ASP 169 HB2 -0.03 0.09 0.11 -0.04 2.71 2.83 2r1yA1 ASP 169 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 2r1yA1 SER 170 H -0.08 0.22 -0.19 -0.55 8.46 7.88 2r1yA1 SER 170 HA -0.12 0.20 0.30 -0.75 4.49 4.11 2r1yA1 SER 170 HB2 -0.15 0.12 -0.11 -0.04 3.95 3.77 2r1yA1 SER 170 HB3 -0.13 0.02 0.04 -0.04 3.93 3.82 2r1yA1 THR 171 H -0.10 -0.13 -0.45 -0.55 8.28 7.05 2r1yA1 THR 171 HA 0.03 0.29 0.80 -0.75 4.39 4.76 2r1yA1 THR 171 HB -0.04 0.08 -0.08 -0.04 4.32 4.24 2r1yA1 THR 171 HG23 0.02 0.06 -0.24 -0.04 1.22 1.01 2r1yA1 TYR 172 H -0.15 0.84 0.32 -0.55 8.29 8.75 2r1yA1 TYR 172 HA -0.12 0.16 0.77 -0.75 4.56 4.61 2r1yA1 TYR 172 HB2 -0.82 0.07 -0.03 -0.04 3.06 2.24 2r1yA1 TYR 172 HB3 -0.15 0.08 0.02 -0.04 2.98 2.89 2r1yA1 TYR 172 HD2 0.02 0.19 -0.07 -0.04 7.15 7.24 2r1yA1 TYR 172 HE2 0.04 -0.03 0.01 -0.04 6.85 6.83 2r1yA1 SER 173 H 0.02 0.26 0.23 -0.55 8.46 8.42 2r1yA1 SER 173 HA -0.01 0.26 0.64 -0.75 4.49 4.63 2r1yA1 SER 173 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2r1yA1 SER 173 HB3 0.02 0.11 0.16 -0.04 3.93 4.18 2r1yA1 MET 174 H 0.17 0.73 0.39 -0.55 8.47 9.21 2r1yA1 MET 174 HA -0.24 0.27 1.06 -0.75 4.52 4.85 2r1yA1 MET 174 HB2 -0.70 0.01 -0.17 -0.04 2.15 1.25 2r1yA1 MET 174 HB3 -0.28 -0.05 -0.02 -0.04 2.03 1.64 2r1yA1 MET 174 HG2 -0.69 0.07 -0.10 -0.04 2.63 1.87 2r1yA1 MET 174 HG3 -2.57 -0.04 -0.18 -0.04 2.56 -0.27 2r1yA1 MET 174 HE3 -0.28 0.00 -0.14 -0.04 2.10 1.64 2r1yA1 SER 175 H -0.09 0.68 0.40 -0.55 8.46 8.90 2r1yA1 SER 175 HA 0.20 0.24 1.08 -0.75 4.49 5.26 2r1yA1 SER 175 HB2 0.30 -0.04 0.00 -0.04 3.95 4.17 2r1yA1 SER 175 HB3 0.12 -0.02 0.14 -0.04 3.93 4.13 2r1yA1 SER 176 H 0.11 0.76 0.37 -0.55 8.46 9.15 2r1yA1 SER 176 HA 0.12 0.32 1.07 -0.75 4.49 5.25 2r1yA1 SER 176 HB2 0.04 -0.02 -0.09 -0.04 3.95 3.84 2r1yA1 SER 176 HB3 0.22 -0.05 0.09 -0.04 3.93 4.15 2r1yA1 THR 177 H 0.11 0.57 0.30 -0.55 8.28 8.71 2r1yA1 THR 177 HA 0.00 0.34 1.14 -0.75 4.39 5.12 2r1yA1 THR 177 HB -0.01 -0.03 0.13 -0.04 4.32 4.36 2r1yA1 THR 177 HG23 -0.08 -0.00 -0.25 -0.04 1.22 0.84 2r1yA1 LEU 178 H -0.55 0.67 0.34 -0.55 8.37 8.28 2r1yA1 LEU 178 HA -0.43 0.34 0.91 -0.75 4.35 4.42 2r1yA1 LEU 178 HB2 -1.95 -0.03 -0.01 -0.04 1.64 -0.39 2r1yA1 LEU 178 HB3 -1.34 -0.04 0.17 -0.04 1.64 0.39 2r1yA1 LEU 178 HG -0.33 -0.01 -0.36 -0.04 1.64 0.90 2r1yA1 LEU 178 HD13 -0.28 0.04 -0.21 -0.04 0.93 0.44 2r1yA1 LEU 178 HD23 -0.29 -0.02 -0.12 -0.04 0.89 0.41 2r1yA1 THR 179 H -0.18 0.83 0.33 -0.55 8.28 8.72 2r1yA1 THR 179 HA -0.16 0.19 1.08 -0.75 4.39 4.75 2r1yA1 THR 179 HB -0.08 0.03 0.08 -0.04 4.32 4.31 2r1yA1 THR 179 HG23 -0.07 -0.03 -0.18 -0.04 1.22 0.89 2r1yA1 LEU 180 H -0.11 0.63 0.28 -0.55 8.37 8.63 2r1yA1 LEU 180 HA -0.01 0.14 0.82 -0.75 4.35 4.55 2r1yA1 LEU 180 HB2 0.01 0.06 0.03 -0.04 1.64 1.71 2r1yA1 LEU 180 HB3 0.09 -0.06 0.07 -0.04 1.64 1.70 2r1yA1 LEU 180 HG 0.00 0.02 -0.23 -0.04 1.64 1.39 2r1yA1 LEU 180 HD13 0.32 -0.01 -0.15 -0.04 0.93 1.04 2r1yA1 LEU 180 HD23 0.02 0.04 -0.12 -0.04 0.89 0.80 2r1yA1 THR 181 H 0.02 0.11 0.16 -0.55 8.28 8.03 2r1yA1 THR 181 HA -0.00 0.26 0.87 -0.75 4.39 4.76 2r1yA1 THR 181 HB 0.02 0.02 0.18 -0.04 4.32 4.50 2r1yA1 THR 181 HG23 0.01 0.04 0.09 -0.04 1.22 1.32 2r1yA1 LYS 182 H 0.01 0.71 0.14 -0.55 8.42 8.73 2r1yA1 LYS 182 HA 0.08 0.08 0.22 -0.75 4.32 3.95 2r1yA1 LYS 182 HB2 0.01 0.01 -0.13 -0.04 1.87 1.72 2r1yA1 LYS 182 HB3 0.03 -0.01 0.08 -0.04 1.79 1.84 2r1yA1 LYS 182 HG2 0.06 -0.01 -0.20 -0.04 1.46 1.27 2r1yA1 LYS 182 HG3 0.11 -0.04 -0.02 -0.04 1.46 1.47 2r1yA1 LYS 182 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.59 2r1yA1 LYS 182 HD3 0.01 0.15 0.07 -0.04 1.68 1.88 2r1yA1 LYS 182 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 2r1yA1 LYS 182 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 2r1yA1 ASP 183 H 0.04 0.11 -0.11 -0.55 8.40 7.89 2r1yA1 ASP 183 HA 0.03 0.10 0.28 -0.75 4.63 4.29 2r1yA1 ASP 183 HB2 0.03 -0.07 0.07 -0.04 2.71 2.70 2r1yA1 ASP 183 HB3 0.02 0.06 -0.06 -0.04 2.70 2.68 2r1yA1 GLU 184 H 0.07 0.00 -0.35 -0.55 8.60 7.77 2r1yA1 GLU 184 HA 0.07 0.10 0.40 -0.75 4.29 4.10 2r1yA1 GLU 184 HB2 0.07 -0.03 0.07 -0.04 2.09 2.16 2r1yA1 GLU 184 HB3 0.10 -0.03 0.12 -0.04 1.99 2.14 2r1yA1 GLU 184 HG2 0.09 -0.00 0.00 -0.04 2.34 2.39 2r1yA1 GLU 184 HG3 0.18 0.04 -0.17 -0.04 2.34 2.34 2r1yA1 TYR 185 H 0.21 0.62 -0.10 -0.55 8.29 8.47 2r1yA1 TYR 185 HA 0.20 -0.01 0.38 -0.75 4.56 4.38 2r1yA1 TYR 185 HB2 -0.02 -0.01 -0.01 -0.04 3.06 2.99 2r1yA1 TYR 185 HB3 0.00 0.09 0.09 -0.04 2.98 3.12 2r1yA1 TYR 185 HD2 -0.20 0.00 -0.08 -0.04 7.15 6.82 2r1yA1 TYR 185 HE2 -0.42 -0.02 -0.07 -0.04 6.85 6.30 2r1yA1 GLU 186 H 0.10 0.49 -0.33 -0.55 8.60 8.31 2r1yA1 GLU 186 HA -0.13 0.06 0.39 -0.75 4.29 3.86 2r1yA1 GLU 186 HB2 0.02 0.09 0.04 -0.04 2.09 2.20 2r1yA1 GLU 186 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 2r1yA1 GLU 186 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.29 2r1yA1 GLU 186 HG3 0.14 0.18 0.01 -0.04 2.34 2.63 2r1yA1 ARG 187 H -0.05 0.45 -0.51 -0.55 8.46 7.80 2r1yA1 ARG 187 HA -0.18 0.09 0.71 -0.75 4.34 4.20 2r1yA1 ARG 187 HB2 -0.35 0.15 0.08 -0.04 1.90 1.74 2r1yA1 ARG 187 HB3 -0.50 -0.09 0.11 -0.04 1.80 1.27 2r1yA1 ARG 187 HG2 -0.11 -0.05 0.02 -0.04 1.67 1.48 2r1yA1 ARG 187 HG3 -0.07 0.23 0.03 -0.04 1.67 1.82 2r1yA1 ARG 187 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.14 2r1yA1 ARG 187 HD3 -0.07 -0.05 0.00 -0.04 3.22 3.07 2r1yA1 HIS 188 H -0.05 0.45 -0.15 -0.55 8.41 8.12 2r1yA1 HIS 188 HA -0.08 0.12 0.86 -0.75 4.63 4.78 2r1yA1 HIS 188 HB2 -0.11 0.08 -0.06 -0.04 3.26 3.14 2r1yA1 HIS 188 HB3 -0.24 -0.17 0.02 -0.04 3.20 2.76 2r1yA1 HIS 188 HD2 0.03 0.11 -0.12 -0.04 6.97 6.95 2r1yA1 HIS 188 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 2r1yA1 ASN 189 H -0.04 0.04 0.18 -0.55 8.53 8.17 2r1yA1 ASN 189 HA 0.02 0.25 1.04 -0.75 4.76 5.32 2r1yA1 ASN 189 HB2 -0.02 0.10 0.02 -0.04 2.88 2.94 2r1yA1 ASN 189 HB3 -0.04 -0.01 0.14 -0.04 2.79 2.85 2r1yA1 ASN 189 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.93 2r1yA1 ASN 189 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.73 2r1yA1 SER 190 H -0.18 0.03 0.24 -0.55 8.46 7.99 2r1yA1 SER 190 HA -0.14 0.27 0.80 -0.75 4.49 4.66 2r1yA1 SER 190 HB2 -0.09 0.02 0.04 -0.04 3.95 3.88 2r1yA1 SER 190 HB3 -0.15 -0.14 0.18 -0.04 3.93 3.78 2r1yA1 TYR 191 H -0.29 0.69 0.40 -0.55 8.29 8.54 2r1yA1 TYR 191 HA -0.05 0.23 0.98 -0.75 4.56 4.96 2r1yA1 TYR 191 HB2 -1.19 -0.01 0.13 -0.04 3.06 1.95 2r1yA1 TYR 191 HB3 -0.02 0.01 -0.01 -0.04 2.98 2.92 2r1yA1 TYR 191 HD2 -0.17 0.04 -0.13 -0.04 7.15 6.85 2r1yA1 TYR 191 HE2 -0.07 0.08 -0.20 -0.04 6.85 6.62 2r1yA1 THR 192 H 0.14 0.55 0.31 -0.55 8.28 8.74 2r1yA1 THR 192 HA -0.02 0.30 1.16 -0.75 4.39 5.08 2r1yA1 THR 192 HB -0.05 -0.09 0.02 -0.04 4.32 4.16 2r1yA1 THR 192 HG23 -0.09 0.01 -0.30 -0.04 1.22 0.80 2r1yA1 CYS 193 H -0.22 0.59 0.33 -0.55 8.50 8.65 2r1yA1 CYS 193 HA -0.79 0.32 0.98 -0.75 4.58 4.34 2r1yA1 CYS 193 HB2 -1.08 0.00 -0.02 -0.04 2.97 1.83 2r1yA1 CYS 193 HB3 -1.88 -0.02 -0.04 -0.04 2.97 0.99 2r1yA1 GLU 194 H -0.37 0.63 0.25 -0.55 8.60 8.56 2r1yA1 GLU 194 HA -0.16 0.32 0.95 -0.75 4.29 4.65 2r1yA1 GLU 194 HB2 -0.13 -0.08 0.09 -0.04 2.09 1.93 2r1yA1 GLU 194 HB3 -0.10 0.03 -0.12 -0.04 1.99 1.75 2r1yA1 GLU 194 HG2 -0.11 0.03 -0.25 -0.04 2.34 1.98 2r1yA1 GLU 194 HG3 -0.13 -0.02 -0.36 -0.04 2.34 1.78 2r1yA1 ALA 195 H -0.13 0.76 0.28 -0.55 8.40 8.76 2r1yA1 ALA 195 HA -0.14 0.34 0.97 -0.75 4.34 4.75 2r1yA1 ALA 195 HB3 -0.16 -0.02 0.03 -0.04 1.41 1.23 2r1yA1 THR 196 H -0.07 0.60 0.28 -0.55 8.28 8.55 2r1yA1 THR 196 HA -0.02 0.21 1.03 -0.75 4.39 4.86 2r1yA1 THR 196 HB -0.02 -0.07 0.09 -0.04 4.32 4.27 2r1yA1 THR 196 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 2r1yA1 HIS 197 H 0.05 0.40 0.17 -0.55 8.41 8.48 2r1yA1 HIS 197 HA -0.05 0.18 0.82 -0.75 4.63 4.82 2r1yA1 HIS 197 HB2 -0.16 0.02 -0.16 -0.04 3.26 2.92 2r1yA1 HIS 197 HB3 -0.05 -0.02 0.02 -0.04 3.20 3.10 2r1yA1 HIS 197 HD2 -0.11 0.19 0.08 -0.04 6.97 7.08 2r1yA1 HIS 197 HE1 0.18 0.34 -0.13 -0.04 7.75 8.10 2r1yA1 LYS 198 H -0.67 0.24 0.11 -0.55 8.42 7.55 2r1yA1 LYS 198 HA -0.10 0.10 0.20 -0.75 4.32 3.77 2r1yA1 LYS 198 HB2 -0.09 0.01 0.09 -0.04 1.87 1.84 2r1yA1 LYS 198 HB3 -0.18 -0.00 0.10 -0.04 1.79 1.66 2r1yA1 LYS 198 HG2 -0.44 0.03 0.09 -0.04 1.46 1.10 2r1yA1 LYS 198 HG3 -0.10 0.04 -0.16 -0.04 1.46 1.19 2r1yA1 LYS 198 HD2 -0.10 -0.02 0.04 -0.04 1.69 1.57 2r1yA1 LYS 198 HD3 -0.04 0.01 0.06 -0.04 1.68 1.67 2r1yA1 LYS 198 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 2r1yA1 LYS 198 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 2r1yA1 THR 199 H 0.08 0.03 -0.53 -0.55 8.28 7.31 2r1yA1 THR 199 HA 0.07 0.06 0.32 -0.75 4.39 4.08 2r1yA1 THR 199 HB 0.13 -0.01 0.00 -0.04 4.32 4.41 2r1yA1 THR 199 HG23 0.25 -0.02 -0.26 -0.04 1.22 1.16 2r1yA1 SER 200 H 0.04 0.52 -0.31 -0.55 8.46 8.17 2r1yA1 SER 200 HA 0.02 0.03 0.49 -0.75 4.49 4.28 2r1yA1 SER 200 HB2 0.03 0.10 -0.09 -0.04 3.95 3.95 2r1yA1 SER 200 HB3 0.02 0.14 0.03 -0.04 3.93 4.08 2r1yA1 THR 201 H 0.00 0.13 0.11 -0.55 8.28 7.98 2r1yA1 THR 201 HA -0.01 0.14 0.66 -0.75 4.39 4.43 2r1yA1 THR 201 HB -0.01 0.00 0.09 -0.04 4.32 4.36 2r1yA1 THR 201 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2r1yA1 SER 202 H -0.00 -0.01 -0.19 -0.55 8.46 7.71 2r1yA1 SER 202 HA -0.01 0.15 0.69 -0.75 4.49 4.56 2r1yA1 SER 202 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 2r1yA1 SER 202 HB3 -0.01 0.11 0.01 -0.04 3.93 4.00 2r1yA1 PRO 203 HA -0.03 0.21 0.67 -0.51 4.44 4.78 2r1yA1 PRO 203 HB2 -0.05 -0.05 -0.19 -0.04 2.28 1.95 2r1yA1 PRO 203 HB3 -0.05 -0.01 -0.25 -0.04 2.02 1.67 2r1yA1 PRO 203 HG2 -0.03 -0.01 -0.03 -0.04 2.03 1.92 2r1yA1 PRO 203 HG3 -0.03 0.05 -0.05 -0.04 2.03 1.96 2r1yA1 PRO 203 HD2 -0.03 0.03 0.16 -0.04 3.68 3.81 2r1yA1 PRO 203 HD3 -0.02 0.29 0.23 -0.04 3.65 4.12 2r1yA1 ILE 204 H -0.05 0.63 0.34 -0.55 8.25 8.62 2r1yA1 ILE 204 HA -0.04 0.10 0.77 -0.75 4.18 4.25 2r1yA1 ILE 204 HB -0.07 -0.06 0.19 -0.04 1.89 1.91 2r1yA1 ILE 204 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 2r1yA1 ILE 204 HG13 -0.03 0.05 0.05 -0.04 1.21 1.24 2r1yA1 ILE 204 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2r1yA1 ILE 204 HD13 -0.03 -0.02 0.04 -0.04 0.88 0.83 2r1yA1 VAL 205 H -0.05 0.23 0.14 -0.55 8.24 8.01 2r1yA1 VAL 205 HA -0.10 0.23 0.88 -0.75 4.13 4.39 2r1yA1 VAL 205 HB -0.04 -0.02 0.09 -0.04 2.12 2.10 2r1yA1 VAL 205 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 2r1yA1 VAL 205 HG23 -0.05 0.04 -0.22 -0.04 0.95 0.67 2r1yA1 LYS 206 H -0.12 0.69 0.32 -0.55 8.42 8.76 2r1yA1 LYS 206 HA -0.04 0.16 0.83 -0.75 4.32 4.51 2r1yA1 LYS 206 HB2 -0.10 -0.03 -0.00 -0.04 1.87 1.70 2r1yA1 LYS 206 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.69 2r1yA1 LYS 206 HG2 -0.07 -0.08 -0.44 -0.04 1.46 0.84 2r1yA1 LYS 206 HG3 -0.07 -0.00 -0.37 -0.04 1.46 0.98 2r1yA1 LYS 206 HD2 -0.05 -0.04 0.08 -0.04 1.69 1.65 2r1yA1 LYS 206 HD3 -0.04 0.07 0.17 -0.04 1.68 1.85 2r1yA1 LYS 206 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.78 2r1yA1 LYS 206 HE3 -0.03 0.24 0.11 -0.04 2.99 3.28 2r1yA1 SER 207 H 0.01 0.30 0.22 -0.55 8.46 8.44 2r1yA1 SER 207 HA 0.01 0.34 1.09 -0.75 4.49 5.17 2r1yA1 SER 207 HB2 -0.04 -0.04 -0.27 -0.04 3.95 3.57 2r1yA1 SER 207 HB3 -0.01 -0.03 -0.07 -0.04 3.93 3.78 2r1yA1 PHE 208 H -0.19 0.56 0.37 -0.55 8.34 8.53 2r1yA1 PHE 208 HA 0.04 0.12 0.34 -0.75 4.62 4.37 2r1yA1 PHE 208 HB2 0.05 0.01 0.10 -0.04 3.15 3.27 2r1yA1 PHE 208 HB3 0.03 0.08 0.03 -0.04 3.06 3.16 2r1yA1 PHE 208 HD2 0.10 0.01 -0.37 -0.04 7.28 6.98 2r1yA1 PHE 208 HE2 0.15 0.02 -0.16 -0.04 7.38 7.34 2r1yA1 PHE 208 HZ -0.04 0.02 -0.05 -0.04 7.32 7.21 2r1yA1 ASN 209 H 0.23 0.22 0.12 -0.55 8.53 8.56 2r1yA1 ASN 209 HA 0.01 0.32 0.98 -0.75 4.76 5.32 2r1yA1 ASN 209 HB2 0.08 0.00 0.09 -0.04 2.88 3.01 2r1yA1 ASN 209 HB3 0.04 -0.05 -0.01 -0.04 2.79 2.73 2r1yA1 ASN 209 HD21 0.00 0.04 -0.10 -0.04 7.03 6.93 2r1yA1 ASN 209 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 2r1yA1 ARG 210 H 0.13 0.78 0.34 -0.55 8.46 9.15 2r1yA1 ARG 210 HA 0.29 0.06 0.39 -0.75 4.34 4.32 2r1yA1 ARG 210 HB2 0.06 0.18 0.28 -0.04 1.90 2.38 2r1yA1 ARG 210 HB3 0.02 -0.02 0.12 -0.04 1.80 1.87 2r1yA1 ARG 210 HG2 0.02 -0.05 0.00 -0.04 1.67 1.60 2r1yA1 ARG 210 HG3 0.09 -0.04 0.06 -0.04 1.67 1.73 2r1yA1 ARG 210 HD2 -0.35 -0.09 -0.08 -0.04 3.22 2.66 2r1yA1 ARG 210 HD3 -1.24 0.03 -0.03 -0.04 3.22 1.94 2r1yA1 ASN 211 H 0.06 0.05 -0.18 -0.55 8.53 7.92 2r1yA1 ASN 211 HA 0.04 0.12 0.42 -0.75 4.76 4.58 2r1yA1 ASN 211 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 2r1yA1 ASN 211 HB3 0.02 -0.01 0.07 -0.04 2.79 2.83 2r1yA1 ASN 211 HD21 0.02 -0.01 -0.11 -0.04 7.03 6.89 2r1yA1 ASN 211 HD22 0.02 0.02 -0.11 -0.04 7.74 7.63 2r1yA1 GLU 212 H 0.10 0.41 -0.44 -0.55 8.60 8.12 2r1yA1 GLU 212 HA 0.05 0.14 0.65 -0.75 4.29 4.37 2r1yA1 GLU 212 HB2 0.11 0.07 0.11 -0.04 2.09 2.33 2r1yA1 GLU 212 HB3 0.06 0.01 0.15 -0.04 1.99 2.16 2r1yA1 GLU 212 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 2r1yA1 GLU 212 HG3 0.05 -0.11 -0.13 -0.04 2.34 2.11 2r1yA1 CYS 213 H 0.08 0.42 -0.35 -0.55 8.50 8.10 2r1yA1 CYS 213 HA 0.03 0.08 0.13 -0.75 4.58 4.06 2r1yA1 CYS 213 HB2 0.07 0.11 0.12 -0.04 2.97 3.23 2r1yA1 CYS 213 HB3 0.02 -0.04 0.07 -0.04 2.97 2.98