============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 6 0.840 50.823 -1.998 11.094 -99.200 -91.000 PHE 7 1.000 52.910 -2.389 18.019 -99.200 -91.000 HIS 9 0.900 49.545 -11.392 25.369 -99.200 -91.000 HIS 22 0.900 36.040 -38.024 39.896 -99.200 -91.000 PHE 26 1.000 35.738 -52.801 50.282 -99.200 -91.000 PHE 30 1.000 37.123 -54.115 44.958 -99.200 -91.000 HIS 38 0.900 22.237 -67.176 43.060 -99.200 -91.000 HIS 40 0.900 25.947 -65.759 34.848 -99.200 -91.000 PHE 46 1.000 32.891 -53.071 46.133 -99.200 -91.000 HIS 54 0.900 45.568 -38.026 41.240 -99.200 -91.000 PHE 64 1.000 49.766 -28.073 36.327 -99.200 -91.000 PHE 83 1.000 37.910 -27.459 31.717 -99.200 -91.000 TYR 86 0.840 41.319 -30.198 34.163 -99.200 -91.000 TRP 89 1.040 44.767 -27.492 38.290 -99.200 -91.000 TRP6 89 1.020 45.900 -27.651 40.366 -99.200 -91.000 HIS 99 0.900 39.703 -19.880 21.794 -99.200 -91.000 HIS 107 0.900 27.513 -34.609 33.686 -99.200 -91.000 PHE 111 1.000 40.551 -45.288 35.147 -99.200 -91.000 PHE 125 1.000 37.381 -42.604 29.358 -99.200 -91.000 TYR 126 0.840 30.386 -39.599 31.062 -99.200 -91.000 PHE 162 1.000 41.917 -39.641 11.506 -99.200 -91.000 HIS 164 0.900 41.148 -30.617 16.761 -99.200 -91.000 PHE 175 1.000 50.594 -31.270 11.330 -99.200 -91.000 TYR 200 0.840 58.715 -29.633 17.229 -99.200 -91.000 PHE 202 1.000 56.946 -33.819 20.575 -99.200 -91.000 TYR 206 0.840 54.006 -51.106 21.867 -99.200 -91.000 TRP 208 1.040 60.611 -44.992 15.414 -99.200 -91.000 TRP6 208 1.020 59.925 -43.553 13.665 -99.200 -91.000 TRP 217 1.040 55.029 -43.656 5.178 -99.200 -91.000 TRP6 217 1.020 53.918 -42.066 6.538 -99.200 -91.000 HIS 249 0.900 70.339 -41.152 24.357 -99.200 -91.000 PHE 268 1.000 61.244 -35.069 26.344 -99.200 -91.000 PHE 272 1.000 61.827 -30.864 22.043 -99.200 -91.000 TRP 305 1.040 53.853 -31.450 37.526 -99.200 -91.000 TRP6 305 1.020 55.105 -29.643 36.647 -99.200 -91.000 TRP 307 1.040 59.139 -24.014 37.731 -99.200 -91.000 TRP6 307 1.020 60.552 -25.527 36.580 -99.200 -91.000 TYR 309 0.840 65.276 -19.841 38.340 -99.200 -91.000 TYR 320 0.840 70.365 -33.195 31.458 -99.200 -91.000 HIS 323 0.900 77.893 -23.617 28.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pkfB1 GLY -9 HA2 -0.15 -0.02 0.16 -0.51 4.01 3.49 2pkfB1 GLY -9 HA3 0.01 -0.03 0.20 -0.51 4.01 3.68 2pkfB1 THR -8 H -0.05 0.14 0.11 -0.55 8.28 7.93 2pkfB1 THR -8 HA 0.15 0.23 0.86 -0.75 4.39 4.88 2pkfB1 THR -8 HB 0.07 -0.10 0.12 -0.04 4.32 4.37 2pkfB1 THR -8 HG23 0.04 0.04 -0.09 -0.04 1.22 1.18 2pkfB1 GLU -7 H 0.15 0.19 0.19 -0.55 8.60 8.59 2pkfB1 GLU -7 HA 0.47 0.06 0.26 -0.75 4.29 4.34 2pkfB1 GLU -7 HB2 0.12 0.02 0.11 -0.04 2.09 2.31 2pkfB1 GLU -7 HB3 0.19 0.06 0.10 -0.04 1.99 2.30 2pkfB1 GLU -7 HG2 0.07 0.03 0.04 -0.04 2.34 2.44 2pkfB1 GLU -7 HG3 0.13 0.03 0.02 -0.04 2.34 2.49 2pkfB1 ASP -6 H 0.10 0.03 -0.17 -0.55 8.40 7.82 2pkfB1 ASP -6 HA 0.12 0.25 0.62 -0.75 4.63 4.86 2pkfB1 ASP -6 HB2 0.06 0.12 0.09 -0.04 2.71 2.94 2pkfB1 ASP -6 HB3 0.07 -0.03 0.07 -0.04 2.70 2.76 2pkfB1 LEU -5 H 0.07 0.14 -0.39 -0.55 8.37 7.64 2pkfB1 LEU -5 HA -0.00 0.24 0.75 -0.75 4.35 4.58 2pkfB1 LEU -5 HB2 -0.11 0.04 0.06 -0.04 1.64 1.58 2pkfB1 LEU -5 HB3 -0.11 -0.01 -0.00 -0.04 1.64 1.48 2pkfB1 LEU -5 HG -0.00 -0.00 -0.41 -0.04 1.64 1.18 2pkfB1 LEU -5 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.79 2pkfB1 LEU -5 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2pkfB1 TYR -4 H 0.10 0.16 0.09 -0.55 8.29 8.10 2pkfB1 TYR -4 HA -0.14 0.05 0.54 -0.75 4.56 4.26 2pkfB1 TYR -4 HB2 0.13 -0.03 0.10 -0.04 3.06 3.22 2pkfB1 TYR -4 HB3 -0.22 -0.01 -0.04 -0.04 2.98 2.66 2pkfB1 TYR -4 HD2 -0.03 -0.05 -0.24 -0.04 7.15 6.79 2pkfB1 TYR -4 HE2 -0.01 0.11 -0.13 -0.04 6.85 6.79 2pkfB1 PHE -3 H 0.26 0.38 -0.24 -0.55 8.34 8.18 2pkfB1 PHE -3 HA 0.04 0.06 0.67 -0.75 4.62 4.64 2pkfB1 PHE -3 HB2 0.04 0.06 0.10 -0.04 3.15 3.31 2pkfB1 PHE -3 HB3 0.01 0.03 0.01 -0.04 3.06 3.08 2pkfB1 PHE -3 HD2 0.04 0.01 -0.04 -0.04 7.28 7.25 2pkfB1 PHE -3 HE2 -0.02 -0.05 -0.03 -0.04 7.38 7.24 2pkfB1 PHE -3 HZ -0.02 -0.05 -0.02 -0.04 7.32 7.19 2pkfB1 GLN -2 H 0.08 0.05 -0.02 -0.55 8.47 8.03 2pkfB1 GLN -2 HA 0.07 0.33 0.71 -0.75 4.36 4.71 2pkfB1 GLN -2 HB2 0.01 -0.05 0.02 -0.04 2.15 2.09 2pkfB1 GLN -2 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2pkfB1 GLN -2 HG2 0.02 0.21 -0.07 -0.04 2.40 2.52 2pkfB1 GLN -2 HG3 0.01 -0.04 -0.59 -0.04 2.39 1.73 2pkfB1 GLN -2 HE21 -0.04 -0.09 0.02 -0.04 6.97 6.81 2pkfB1 GLN -2 HE22 -0.04 0.20 0.08 -0.04 7.69 7.89 2pkfB1 HIS 0 HA 0.01 -0.05 0.24 -0.75 4.63 4.08 2pkfB1 HIS 0 HB2 0.02 0.03 0.10 -0.04 3.26 3.37 2pkfB1 HIS 0 HB3 0.01 -0.05 0.10 -0.04 3.20 3.22 2pkfB1 HIS 0 HD2 0.02 0.02 0.01 -0.04 6.97 6.98 2pkfB1 HIS 0 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 2pkfB1 MET 1 H 0.03 0.07 0.16 -0.55 8.47 8.18 2pkfB1 MET 1 HA 0.04 0.12 0.56 -0.75 4.52 4.48 2pkfB1 MET 1 HB2 0.01 -0.02 0.20 -0.04 2.15 2.29 2pkfB1 MET 1 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 2pkfB1 MET 1 HG2 0.02 0.10 0.10 -0.04 2.63 2.81 2pkfB1 MET 1 HG3 0.02 -0.06 0.08 -0.04 2.56 2.56 2pkfB1 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 2pkfB1 THR 2 H 0.03 0.12 0.25 -0.55 8.28 8.13 2pkfB1 THR 2 HA 0.02 0.27 0.54 -0.75 4.39 4.47 2pkfB1 THR 2 HB 0.02 -0.05 -0.05 -0.04 4.32 4.20 2pkfB1 THR 2 HG23 0.02 -0.03 -0.42 -0.04 1.22 0.75 2pkfB1 ILE 3 H 0.01 0.70 0.34 -0.55 8.25 8.75 2pkfB1 ILE 3 HA 0.02 0.15 0.96 -0.75 4.18 4.56 2pkfB1 ILE 3 HB -0.00 0.03 0.16 -0.04 1.89 2.04 2pkfB1 ILE 3 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.40 2pkfB1 ILE 3 HG13 0.00 0.04 -0.04 -0.04 1.21 1.17 2pkfB1 ILE 3 HG23 0.01 -0.04 -0.25 -0.04 0.93 0.62 2pkfB1 ILE 3 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 2pkfB1 ALA 4 H 0.02 0.66 0.34 -0.55 8.40 8.88 2pkfB1 ALA 4 HA 0.00 0.20 0.97 -0.75 4.34 4.75 2pkfB1 ALA 4 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 2pkfB1 VAL 5 H 0.01 0.75 0.32 -0.55 8.24 8.78 2pkfB1 VAL 5 HA 0.02 0.06 0.90 -0.75 4.13 4.36 2pkfB1 VAL 5 HB 0.04 -0.04 0.16 -0.04 2.12 2.23 2pkfB1 VAL 5 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.83 2pkfB1 VAL 5 HG23 0.02 0.03 -0.22 -0.04 0.95 0.74 2pkfB1 THR 6 H 0.03 0.65 0.36 -0.55 8.28 8.76 2pkfB1 THR 6 HA 0.00 0.49 1.10 -0.75 4.39 5.23 2pkfB1 THR 6 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 2pkfB1 THR 6 HG23 -0.23 0.01 -0.08 -0.04 1.22 0.88 2pkfB1 GLY 7 H 0.06 0.34 0.28 -0.55 8.43 8.56 2pkfB1 GLY 7 HA2 0.05 0.13 0.10 -0.51 4.01 3.78 2pkfB1 GLY 7 HA3 0.05 0.04 0.68 -0.51 4.01 4.27 2pkfB1 SER 8 H 0.04 0.50 0.29 -0.55 8.46 8.74 2pkfB1 SER 8 HA 0.04 0.04 0.53 -0.75 4.49 4.35 2pkfB1 SER 8 HB2 0.05 0.04 0.10 -0.04 3.95 4.09 2pkfB1 SER 8 HB3 0.04 -0.07 0.21 -0.04 3.93 4.07 2pkfB1 ILE 9 H 0.05 0.26 0.30 -0.55 8.25 8.32 2pkfB1 ILE 9 HA 0.13 0.19 0.89 -0.75 4.18 4.63 2pkfB1 ILE 9 HB -0.07 0.08 0.14 -0.04 1.89 2.00 2pkfB1 ILE 9 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.29 2pkfB1 ILE 9 HG13 -0.03 0.02 -0.33 -0.04 1.21 0.82 2pkfB1 ILE 9 HG23 -0.12 0.01 -0.08 -0.04 0.93 0.69 2pkfB1 ILE 9 HD13 -0.29 0.01 -0.31 -0.04 0.88 0.24 2pkfB1 ALA 10 H 0.31 0.64 0.04 -0.55 8.40 8.83 2pkfB1 ALA 10 HA 0.24 0.25 0.61 -0.75 4.34 4.68 2pkfB1 ALA 10 HB3 0.26 -0.03 -0.23 -0.04 1.41 1.37 2pkfB1 THR 11 H 0.24 0.53 0.31 -0.55 8.28 8.82 2pkfB1 THR 11 HA 0.15 0.21 0.79 -0.75 4.39 4.79 2pkfB1 THR 11 HB 0.10 0.07 0.03 -0.04 4.32 4.48 2pkfB1 THR 11 HG23 0.14 -0.02 -0.13 -0.04 1.22 1.17 2pkfB1 ASP 12 H 0.17 0.68 0.32 -0.55 8.40 9.02 2pkfB1 ASP 12 HA 0.36 0.29 1.04 -0.75 4.63 5.56 2pkfB1 ASP 12 HB2 0.24 -0.05 0.16 -0.04 2.71 3.01 2pkfB1 ASP 12 HB3 0.32 0.06 -0.07 -0.04 2.70 2.96 2pkfB1 HIS 13 H 0.24 0.74 0.40 -0.55 8.41 9.24 2pkfB1 HIS 13 HA -0.05 0.25 1.03 -0.75 4.63 5.10 2pkfB1 HIS 13 HB2 -0.04 -0.03 0.23 -0.04 3.26 3.38 2pkfB1 HIS 13 HB3 -0.05 0.02 0.02 -0.04 3.20 3.15 2pkfB1 HIS 13 HD2 0.03 -0.16 -0.64 -0.04 6.97 6.15 2pkfB1 HIS 13 HE1 -0.04 0.01 -0.07 -0.04 7.75 7.60 2pkfB1 LEU 14 H -0.06 0.82 0.37 -0.55 8.37 8.95 2pkfB1 LEU 14 HA 0.03 0.24 1.03 -0.75 4.35 4.90 2pkfB1 LEU 14 HB2 -0.03 -0.05 0.14 -0.04 1.64 1.66 2pkfB1 LEU 14 HB3 0.05 0.06 0.01 -0.04 1.64 1.72 2pkfB1 LEU 14 HG 0.04 0.01 -0.22 -0.04 1.64 1.43 2pkfB1 LEU 14 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 2pkfB1 LEU 14 HD23 0.22 0.00 -0.22 -0.04 0.89 0.85 2pkfB1 MET 15 H 0.03 0.71 0.48 -0.55 8.47 9.14 2pkfB1 MET 15 HA 0.02 0.35 1.17 -0.75 4.52 5.31 2pkfB1 MET 15 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 2pkfB1 MET 15 HB3 0.06 -0.00 0.04 -0.04 2.03 2.09 2pkfB1 MET 15 HG2 0.02 0.10 0.04 -0.04 2.63 2.74 2pkfB1 MET 15 HG3 0.02 -0.10 -0.37 -0.04 2.56 2.07 2pkfB1 MET 15 HE3 0.03 -0.00 -0.11 -0.04 2.10 1.98 2pkfB1 ARG 16 H 0.04 0.39 0.32 -0.55 8.46 8.66 2pkfB1 ARG 16 HA 0.04 0.27 0.99 -0.75 4.34 4.89 2pkfB1 ARG 16 HB2 0.01 0.02 -0.03 -0.04 1.90 1.86 2pkfB1 ARG 16 HB3 0.02 -0.11 0.14 -0.04 1.80 1.81 2pkfB1 ARG 16 HG2 -0.02 -0.06 -0.41 -0.04 1.67 1.13 2pkfB1 ARG 16 HG3 -0.02 0.12 -0.08 -0.04 1.67 1.65 2pkfB1 ARG 16 HD2 -0.03 0.04 -0.11 -0.04 3.22 3.08 2pkfB1 ARG 16 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.09 2pkfB1 PHE 17 H 0.09 0.75 0.28 -0.55 8.34 8.91 2pkfB1 PHE 17 HA -0.00 0.21 0.90 -0.75 4.62 4.98 2pkfB1 PHE 17 HB2 -0.00 -0.00 -0.12 -0.04 3.15 2.98 2pkfB1 PHE 17 HB3 -0.33 -0.02 -0.00 -0.04 3.06 2.67 2pkfB1 PHE 17 HD2 -0.26 0.13 -0.20 -0.04 7.28 6.92 2pkfB1 PHE 17 HE2 0.12 0.02 -0.23 -0.04 7.38 7.24 2pkfB1 PHE 17 HZ 0.19 0.09 -0.02 -0.04 7.32 7.53 2pkfB1 PRO 18 HA -0.22 0.11 0.51 -0.51 4.44 4.33 2pkfB1 PRO 18 HB2 -0.20 0.03 0.02 -0.04 2.28 2.09 2pkfB1 PRO 18 HB3 -0.12 0.04 0.10 -0.04 2.02 2.01 2pkfB1 PRO 18 HG2 -0.15 0.04 0.08 -0.04 2.03 1.95 2pkfB1 PRO 18 HG3 -0.05 0.06 0.06 -0.04 2.03 2.05 2pkfB1 PRO 18 HD2 0.07 0.29 0.35 -0.04 3.68 4.35 2pkfB1 PRO 18 HD3 0.01 0.11 0.17 -0.04 3.65 3.90 2pkfB1 GLY 19 H -1.88 0.02 -0.37 -0.55 8.43 5.66 2pkfB1 GLY 19 HA2 -0.38 0.22 0.63 -0.51 4.01 3.98 2pkfB1 GLY 19 HA3 -0.77 0.02 0.31 -0.51 4.01 3.05 2pkfB1 ARG 20 H -0.01 0.27 0.13 -0.55 8.46 8.30 2pkfB1 ARG 20 HA -0.13 0.08 0.96 -0.75 4.34 4.50 2pkfB1 ARG 20 HB2 0.03 0.06 0.15 -0.04 1.90 2.10 2pkfB1 ARG 20 HB3 0.03 -0.09 0.02 -0.04 1.80 1.72 2pkfB1 ARG 20 HG2 -0.10 0.02 -0.10 -0.04 1.67 1.44 2pkfB1 ARG 20 HG3 -0.06 0.09 -0.06 -0.04 1.67 1.60 2pkfB1 ARG 20 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.10 2pkfB1 ARG 20 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.19 2pkfB1 PHE 21 H -0.19 0.17 0.11 -0.55 8.34 7.88 2pkfB1 PHE 21 HA 0.17 0.12 0.32 -0.75 4.62 4.48 2pkfB1 PHE 21 HB2 0.01 -0.01 0.02 -0.04 3.15 3.13 2pkfB1 PHE 21 HB3 0.04 0.07 -0.05 -0.04 3.06 3.08 2pkfB1 PHE 21 HD2 -0.59 -0.01 -0.15 -0.04 7.28 6.49 2pkfB1 PHE 21 HE2 -0.74 0.06 -0.33 -0.04 7.38 6.32 2pkfB1 PHE 21 HZ -0.26 0.02 -0.55 -0.04 7.32 6.49 2pkfB1 SER 22 H 0.16 0.03 -0.25 -0.55 8.46 7.86 2pkfB1 SER 22 HA 0.13 0.11 0.31 -0.75 4.49 4.28 2pkfB1 SER 22 HB2 0.07 0.11 0.06 -0.04 3.95 4.14 2pkfB1 SER 22 HB3 0.08 -0.01 0.08 -0.04 3.93 4.04 2pkfB1 GLU 23 H 0.16 0.31 -0.51 -0.55 8.60 8.03 2pkfB1 GLU 23 HA 0.08 0.11 0.30 -0.75 4.29 4.03 2pkfB1 GLU 23 HB2 0.16 0.08 0.09 -0.04 2.09 2.37 2pkfB1 GLU 23 HB3 0.09 0.03 0.10 -0.04 1.99 2.17 2pkfB1 GLU 23 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 2pkfB1 GLU 23 HG3 0.08 -0.13 0.02 -0.04 2.34 2.27 2pkfB1 GLN 24 H 0.18 0.41 -0.31 -0.55 8.47 8.20 2pkfB1 GLN 24 HA 0.07 0.18 0.72 -0.75 4.36 4.57 2pkfB1 GLN 24 HB2 0.18 0.07 0.12 -0.04 2.15 2.47 2pkfB1 GLN 24 HB3 0.03 -0.03 0.17 -0.04 2.02 2.14 2pkfB1 GLN 24 HG2 0.07 0.06 -0.02 -0.04 2.40 2.47 2pkfB1 GLN 24 HG3 0.20 -0.05 -0.10 -0.04 2.39 2.40 2pkfB1 GLN 24 HE21 -0.08 0.48 0.08 -0.04 6.97 7.41 2pkfB1 GLN 24 HE22 0.29 -0.07 0.00 -0.04 7.69 7.87 2pkfB1 LEU 25 H 0.10 0.30 -0.34 -0.55 8.37 7.89 2pkfB1 LEU 25 HA 0.05 0.13 0.82 -0.75 4.35 4.60 2pkfB1 LEU 25 HB2 0.08 0.01 0.19 -0.04 1.64 1.87 2pkfB1 LEU 25 HB3 0.05 -0.01 0.09 -0.04 1.64 1.73 2pkfB1 LEU 25 HG 0.12 0.05 -0.18 -0.04 1.64 1.59 2pkfB1 LEU 25 HD13 0.07 -0.03 -0.08 -0.04 0.93 0.86 2pkfB1 LEU 25 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2pkfB1 LEU 26 H 0.05 0.30 -0.15 -0.55 8.37 8.02 2pkfB1 LEU 26 HA 0.05 0.15 0.67 -0.75 4.35 4.46 2pkfB1 LEU 26 HB2 0.04 -0.01 0.03 -0.04 1.64 1.67 2pkfB1 LEU 26 HB3 0.05 0.08 0.02 -0.04 1.64 1.76 2pkfB1 LEU 26 HG 0.04 0.01 -0.02 -0.04 1.64 1.64 2pkfB1 LEU 26 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 2pkfB1 LEU 26 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2pkfB1 PRO 27 HA 0.04 0.01 0.46 -0.51 4.44 4.43 2pkfB1 PRO 27 HB2 0.03 0.04 -0.00 -0.04 2.28 2.30 2pkfB1 PRO 27 HB3 0.03 0.04 0.12 -0.04 2.02 2.16 2pkfB1 PRO 27 HG2 0.05 0.04 0.06 -0.04 2.03 2.13 2pkfB1 PRO 27 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2pkfB1 PRO 27 HD2 0.05 0.10 0.22 -0.04 3.68 4.00 2pkfB1 PRO 27 HD3 0.04 0.19 0.21 -0.04 3.65 4.04 2pkfB1 GLU 28 H 0.02 0.12 0.16 -0.55 8.60 8.35 2pkfB1 GLU 28 HA -0.06 0.02 0.35 -0.75 4.29 3.86 2pkfB1 GLU 28 HB2 0.11 0.37 0.03 -0.04 2.09 2.55 2pkfB1 GLU 28 HB3 -0.16 0.00 0.05 -0.04 1.99 1.83 2pkfB1 GLU 28 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.25 2pkfB1 GLU 28 HG3 0.02 -0.10 -0.34 -0.04 2.34 1.88 2pkfB1 HIS 29 H 0.11 0.28 -0.46 -0.55 8.41 7.79 2pkfB1 HIS 29 HA 0.07 0.17 0.83 -0.75 4.63 4.95 2pkfB1 HIS 29 HB2 0.02 0.08 -0.03 -0.04 3.26 3.29 2pkfB1 HIS 29 HB3 0.02 0.02 0.14 -0.04 3.20 3.34 2pkfB1 HIS 29 HD2 0.02 -0.02 0.02 -0.04 6.97 6.94 2pkfB1 HIS 29 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 2pkfB1 LEU 30 H 0.05 0.08 -0.06 -0.55 8.37 7.89 2pkfB1 LEU 30 HA 0.00 0.12 0.37 -0.75 4.35 4.08 2pkfB1 LEU 30 HB2 -0.09 -0.02 0.00 -0.04 1.64 1.49 2pkfB1 LEU 30 HB3 -0.10 0.02 0.10 -0.04 1.64 1.62 2pkfB1 LEU 30 HG 0.02 0.03 0.01 -0.04 1.64 1.66 2pkfB1 LEU 30 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 2pkfB1 LEU 30 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2pkfB1 HIS 31 H 0.16 0.03 -0.64 -0.55 8.41 7.41 2pkfB1 HIS 31 HA 0.00 0.18 0.78 -0.75 4.63 4.84 2pkfB1 HIS 31 HB2 -0.01 0.02 -0.01 -0.04 3.26 3.22 2pkfB1 HIS 31 HB3 0.00 0.03 0.11 -0.04 3.20 3.29 2pkfB1 HIS 31 HD2 -0.00 0.02 0.02 -0.04 6.97 6.96 2pkfB1 HIS 31 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 2pkfB1 LYS 32 H 0.08 0.46 -0.35 -0.55 8.42 8.07 2pkfB1 LYS 32 HA 0.03 0.08 0.27 -0.75 4.32 3.94 2pkfB1 LYS 32 HB2 0.06 0.05 -0.02 -0.04 1.87 1.92 2pkfB1 LYS 32 HB3 0.06 -0.03 0.13 -0.04 1.79 1.91 2pkfB1 LYS 32 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 2pkfB1 LYS 32 HG3 0.01 0.00 0.08 -0.04 1.46 1.52 2pkfB1 LYS 32 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2pkfB1 LYS 32 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2pkfB1 LYS 32 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2pkfB1 LYS 32 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2pkfB1 VAL 33 H -0.01 0.11 -0.03 -0.55 8.24 7.76 2pkfB1 VAL 33 HA -0.01 0.14 0.47 -0.75 4.13 3.98 2pkfB1 VAL 33 HB -0.04 -0.05 0.04 -0.04 2.12 2.03 2pkfB1 VAL 33 HG13 -0.01 0.04 0.02 -0.04 0.97 0.98 2pkfB1 VAL 33 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 2pkfB1 SER 34 H -0.05 0.20 0.01 -0.55 8.46 8.07 2pkfB1 SER 34 HA -0.08 0.12 0.45 -0.75 4.49 4.22 2pkfB1 SER 34 HB2 -0.05 0.09 0.01 -0.04 3.95 3.96 2pkfB1 SER 34 HB3 -0.06 -0.02 0.19 -0.04 3.93 4.00 2pkfB1 LEU 35 H -0.16 0.12 -0.04 -0.55 8.37 7.74 2pkfB1 LEU 35 HA -0.27 0.13 0.62 -0.75 4.35 4.08 2pkfB1 LEU 35 HB2 -0.36 -0.00 -0.00 -0.04 1.64 1.23 2pkfB1 LEU 35 HB3 -0.62 -0.02 -0.03 -0.04 1.64 0.93 2pkfB1 LEU 35 HG -0.09 -0.05 -0.02 -0.04 1.64 1.43 2pkfB1 LEU 35 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 2pkfB1 LEU 35 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.70 2pkfB1 SER 36 H -0.58 0.23 0.11 -0.55 8.46 7.67 2pkfB1 SER 36 HA -0.47 0.12 0.74 -0.75 4.49 4.12 2pkfB1 SER 36 HB2 -0.20 0.10 -0.22 -0.04 3.95 3.59 2pkfB1 SER 36 HB3 -0.18 -0.00 0.07 -0.04 3.93 3.78 2pkfB1 PHE 37 H -0.35 0.24 0.04 -0.55 8.34 7.72 2pkfB1 PHE 37 HA -0.38 0.15 0.87 -0.75 4.62 4.51 2pkfB1 PHE 37 HB2 -0.21 0.01 -0.02 -0.04 3.15 2.89 2pkfB1 PHE 37 HB3 -0.89 0.01 -0.15 -0.04 3.06 1.99 2pkfB1 PHE 37 HD2 -0.58 0.06 -0.15 -0.04 7.28 6.58 2pkfB1 PHE 37 HE2 -0.21 0.04 -0.10 -0.04 7.38 7.07 2pkfB1 PHE 37 HZ -0.38 0.03 -0.10 -0.04 7.32 6.83 2pkfB1 LEU 38 H 0.27 0.18 0.08 -0.55 8.37 8.34 2pkfB1 LEU 38 HA 0.11 0.11 0.77 -0.75 4.35 4.59 2pkfB1 LEU 38 HB2 0.12 0.01 0.09 -0.04 1.64 1.81 2pkfB1 LEU 38 HB3 0.22 -0.04 0.19 -0.04 1.64 1.96 2pkfB1 LEU 38 HG 0.10 0.07 -0.17 -0.04 1.64 1.60 2pkfB1 LEU 38 HD13 0.05 0.00 0.04 -0.04 0.93 0.98 2pkfB1 LEU 38 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 2pkfB1 VAL 39 H 0.13 0.17 0.13 -0.55 8.24 8.12 2pkfB1 VAL 39 HA 0.25 0.17 0.89 -0.75 4.13 4.68 2pkfB1 VAL 39 HB 0.11 0.03 0.09 -0.04 2.12 2.31 2pkfB1 VAL 39 HG13 0.19 -0.01 -0.31 -0.04 0.97 0.80 2pkfB1 VAL 39 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 2pkfB1 ASP 40 H 0.07 0.51 0.36 -0.55 8.40 8.79 2pkfB1 ASP 40 HA 0.03 0.23 0.99 -0.75 4.63 5.14 2pkfB1 ASP 40 HB2 0.01 0.01 0.16 -0.04 2.71 2.84 2pkfB1 ASP 40 HB3 0.02 0.00 -0.06 -0.04 2.70 2.62 2pkfB1 ASP 41 H 0.03 0.19 0.17 -0.55 8.40 8.24 2pkfB1 ASP 41 HA -0.00 0.15 0.63 -0.75 4.63 4.65 2pkfB1 ASP 41 HB2 -0.00 0.10 -0.18 -0.04 2.71 2.59 2pkfB1 ASP 41 HB3 0.00 -0.12 0.04 -0.04 2.70 2.58 2pkfB1 LEU 42 H -0.03 0.30 0.14 -0.55 8.37 8.23 2pkfB1 LEU 42 HA -0.03 0.27 0.78 -0.75 4.35 4.62 2pkfB1 LEU 42 HB2 -0.01 0.01 -0.04 -0.04 1.64 1.56 2pkfB1 LEU 42 HB3 -0.04 -0.01 0.06 -0.04 1.64 1.62 2pkfB1 LEU 42 HG -0.11 -0.02 -0.37 -0.04 1.64 1.10 2pkfB1 LEU 42 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.71 2pkfB1 LEU 42 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 2pkfB1 VAL 43 H -0.10 0.67 0.31 -0.55 8.24 8.57 2pkfB1 VAL 43 HA -0.18 0.16 0.90 -0.75 4.13 4.25 2pkfB1 VAL 43 HB -0.18 -0.02 0.13 -0.04 2.12 2.01 2pkfB1 VAL 43 HG13 -0.48 0.00 -0.15 -0.04 0.97 0.30 2pkfB1 VAL 43 HG23 -0.07 0.00 -0.13 -0.04 0.95 0.72 2pkfB1 MET 44 H -0.29 0.26 0.15 -0.55 8.47 8.04 2pkfB1 MET 44 HA -0.34 0.37 1.15 -0.75 4.52 4.95 2pkfB1 MET 44 HB2 -0.32 0.01 0.12 -0.04 2.15 1.92 2pkfB1 MET 44 HB3 -0.41 -0.02 -0.02 -0.04 2.03 1.54 2pkfB1 MET 44 HG2 -1.08 0.01 -0.06 -0.04 2.63 1.45 2pkfB1 MET 44 HG3 -0.38 -0.05 -0.29 -0.04 2.56 1.80 2pkfB1 MET 44 HE3 -0.17 0.01 -0.04 -0.04 2.10 1.86 2pkfB1 HIS 45 H -0.11 0.65 0.33 -0.55 8.41 8.74 2pkfB1 HIS 45 HA -0.22 0.22 0.98 -0.75 4.63 4.86 2pkfB1 HIS 45 HB2 -0.01 -0.07 0.13 -0.04 3.26 3.27 2pkfB1 HIS 45 HB3 -0.07 -0.04 0.01 -0.04 3.20 3.06 2pkfB1 HIS 45 HD2 0.03 -0.03 -0.07 -0.04 6.97 6.86 2pkfB1 HIS 45 HE1 -0.03 0.10 -0.18 -0.04 7.75 7.60 2pkfB1 ARG 46 H -0.32 0.21 0.15 -0.55 8.46 7.94 2pkfB1 ARG 46 HA -0.32 0.10 0.77 -0.75 4.34 4.13 2pkfB1 ARG 46 HB2 -0.72 0.03 0.14 -0.04 1.90 1.30 2pkfB1 ARG 46 HB3 -1.37 0.06 0.05 -0.04 1.80 0.49 2pkfB1 ARG 46 HG2 -0.86 -0.02 -0.01 -0.04 1.67 0.74 2pkfB1 ARG 46 HG3 -0.64 -0.03 -0.06 -0.04 1.67 0.89 2pkfB1 ARG 46 HD2 -1.64 0.07 0.01 -0.04 3.22 1.62 2pkfB1 ARG 46 HD3 -1.04 0.02 0.04 -0.04 3.22 2.20 2pkfB1 GLY 47 H 0.15 0.60 0.35 -0.55 8.43 8.98 2pkfB1 GLY 47 HA2 0.13 0.14 0.57 -0.51 4.01 4.35 2pkfB1 GLY 47 HA3 0.11 -0.10 0.15 -0.51 4.01 3.66 2pkfB1 GLY 48 H 0.12 0.09 -0.04 -0.55 8.43 8.05 2pkfB1 GLY 48 HA2 0.10 -0.03 0.25 -0.51 4.01 3.82 2pkfB1 GLY 48 HA3 0.15 0.18 0.50 -0.51 4.01 4.33 2pkfB1 VAL 49 H 0.06 0.11 0.11 -0.55 8.24 7.97 2pkfB1 VAL 49 HA 0.06 0.02 0.32 -0.75 4.13 3.78 2pkfB1 VAL 49 HB 0.03 0.08 0.06 -0.04 2.12 2.25 2pkfB1 VAL 49 HG13 0.02 -0.03 0.09 -0.04 0.97 1.01 2pkfB1 VAL 49 HG23 0.04 -0.01 0.13 -0.04 0.95 1.07 2pkfB1 ALA 50 H 0.07 0.28 -0.25 -0.55 8.40 7.95 2pkfB1 ALA 50 HA 0.06 0.08 0.20 -0.75 4.34 3.93 2pkfB1 ALA 50 HB3 0.05 0.06 -0.48 -0.04 1.41 0.99 2pkfB1 GLY 51 H 0.14 0.21 -0.25 -0.55 8.43 7.99 2pkfB1 GLY 51 HA2 0.21 0.06 0.38 -0.51 4.01 4.15 2pkfB1 GLY 51 HA3 0.33 0.11 0.21 -0.51 4.01 4.14 2pkfB1 ASN 52 H 0.19 0.56 -0.30 -0.55 8.53 8.43 2pkfB1 ASN 52 HA 0.27 0.07 0.25 -0.75 4.76 4.61 2pkfB1 ASN 52 HB2 0.13 0.01 0.05 -0.04 2.88 3.02 2pkfB1 ASN 52 HB3 0.17 0.04 -0.09 -0.04 2.79 2.86 2pkfB1 ASN 52 HD21 0.07 -0.12 -0.11 -0.04 7.03 6.83 2pkfB1 ASN 52 HD22 0.07 -0.10 -0.11 -0.04 7.74 7.57 2pkfB1 MET 53 H 0.12 0.53 -0.17 -0.55 8.47 8.41 2pkfB1 MET 53 HA 0.10 0.06 0.37 -0.75 4.52 4.30 2pkfB1 MET 53 HB2 0.05 0.05 0.08 -0.04 2.15 2.29 2pkfB1 MET 53 HB3 0.01 0.01 -0.06 -0.04 2.03 1.96 2pkfB1 MET 53 HG2 -0.01 0.17 0.06 -0.04 2.63 2.81 2pkfB1 MET 53 HG3 0.03 -0.02 0.06 -0.04 2.56 2.59 2pkfB1 MET 53 HE3 0.01 -0.02 -0.15 -0.04 2.10 1.90 2pkfB1 ALA 54 H 0.13 0.57 -0.21 -0.55 8.40 8.35 2pkfB1 ALA 54 HA 0.06 0.04 0.28 -0.75 4.34 3.97 2pkfB1 ALA 54 HB3 0.11 -0.00 -0.04 -0.04 1.41 1.44 2pkfB1 PHE 55 H 0.34 0.60 -0.19 -0.55 8.34 8.54 2pkfB1 PHE 55 HA 0.02 0.04 0.38 -0.75 4.62 4.30 2pkfB1 PHE 55 HB2 0.24 -0.05 0.06 -0.04 3.15 3.36 2pkfB1 PHE 55 HB3 0.22 0.09 0.12 -0.04 3.06 3.45 2pkfB1 PHE 55 HD2 0.10 -0.00 -0.08 -0.04 7.28 7.25 2pkfB1 PHE 55 HE2 -1.21 -0.01 -0.06 -0.04 7.38 6.06 2pkfB1 PHE 55 HZ -0.52 0.09 -0.01 -0.04 7.32 6.84 2pkfB1 ALA 56 H 0.34 0.44 -0.24 -0.55 8.40 8.39 2pkfB1 ALA 56 HA 0.27 0.02 0.28 -0.75 4.34 4.16 2pkfB1 ALA 56 HB3 0.29 -0.00 0.04 -0.04 1.41 1.71 2pkfB1 ILE 57 H 0.02 0.53 -0.14 -0.55 8.25 8.11 2pkfB1 ILE 57 HA -0.09 0.01 0.34 -0.75 4.18 3.68 2pkfB1 ILE 57 HB -0.02 0.06 0.02 -0.04 1.89 1.91 2pkfB1 ILE 57 HG12 -0.06 0.03 -0.01 -0.04 1.49 1.41 2pkfB1 ILE 57 HG13 -0.02 0.03 0.05 -0.04 1.21 1.23 2pkfB1 ILE 57 HG23 -0.05 0.02 -0.26 -0.04 0.93 0.60 2pkfB1 ILE 57 HD13 -0.02 -0.04 -0.16 -0.04 0.88 0.62 2pkfB1 GLY 58 H -0.10 0.54 -0.22 -0.55 8.43 8.10 2pkfB1 GLY 58 HA2 -0.13 0.13 0.37 -0.51 4.01 3.87 2pkfB1 GLY 58 HA3 -0.18 0.07 0.27 -0.51 4.01 3.66 2pkfB1 VAL 59 H -0.43 0.53 -0.04 -0.55 8.24 7.76 2pkfB1 VAL 59 HA -0.39 0.03 0.43 -0.75 4.13 3.44 2pkfB1 VAL 59 HB -0.47 0.05 0.12 -0.04 2.12 1.79 2pkfB1 VAL 59 HG13 -0.45 -0.04 -0.13 -0.04 0.97 0.31 2pkfB1 VAL 59 HG23 -1.26 0.03 0.04 -0.04 0.95 -0.28 2pkfB1 LEU 60 H -0.30 0.46 -0.29 -0.55 8.37 7.69 2pkfB1 LEU 60 HA -0.67 0.01 0.50 -0.75 4.35 3.44 2pkfB1 LEU 60 HB2 -0.24 0.09 0.06 -0.04 1.64 1.51 2pkfB1 LEU 60 HB3 -0.32 -0.05 0.10 -0.04 1.64 1.33 2pkfB1 LEU 60 HG -0.35 0.15 -0.00 -0.04 1.64 1.40 2pkfB1 LEU 60 HD13 -0.23 -0.04 -0.13 -0.04 0.93 0.49 2pkfB1 LEU 60 HD23 -1.39 -0.03 -0.08 -0.04 0.89 -0.64 2pkfB1 GLY 61 H -0.19 0.50 -0.49 -0.55 8.43 7.71 2pkfB1 GLY 61 HA2 -0.09 0.05 0.29 -0.51 4.01 3.75 2pkfB1 GLY 61 HA3 -0.07 0.02 0.54 -0.51 4.01 3.98 2pkfB1 GLY 62 H -0.11 0.43 -0.05 -0.55 8.43 8.16 2pkfB1 GLY 62 HA2 -0.05 0.09 0.55 -0.51 4.01 4.10 2pkfB1 GLY 62 HA3 -0.06 -0.07 0.20 -0.51 4.01 3.57 2pkfB1 GLU 63 H -0.01 0.16 0.14 -0.55 8.60 8.35 2pkfB1 GLU 63 HA -0.00 0.16 0.79 -0.75 4.29 4.48 2pkfB1 GLU 63 HB2 0.02 0.17 0.19 -0.04 2.09 2.43 2pkfB1 GLU 63 HB3 0.04 -0.03 -0.17 -0.04 1.99 1.79 2pkfB1 GLU 63 HG2 0.05 0.01 -0.03 -0.04 2.34 2.33 2pkfB1 GLU 63 HG3 0.11 -0.03 -0.08 -0.04 2.34 2.30 2pkfB1 VAL 64 H -0.01 0.33 0.19 -0.55 8.24 8.20 2pkfB1 VAL 64 HA 0.01 0.27 1.01 -0.75 4.13 4.66 2pkfB1 VAL 64 HB -0.02 0.01 -0.43 -0.04 2.12 1.64 2pkfB1 VAL 64 HG13 -0.02 0.04 -0.13 -0.04 0.97 0.83 2pkfB1 VAL 64 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 2pkfB1 ALA 65 H 0.02 0.64 0.34 -0.55 8.40 8.86 2pkfB1 ALA 65 HA 0.05 0.22 1.03 -0.75 4.34 4.89 2pkfB1 ALA 65 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.42 2pkfB1 LEU 66 H 0.06 0.56 0.18 -0.55 8.37 8.63 2pkfB1 LEU 66 HA 0.04 0.14 0.80 -0.75 4.35 4.57 2pkfB1 LEU 66 HB2 0.08 0.01 -0.04 -0.04 1.64 1.65 2pkfB1 LEU 66 HB3 0.07 0.01 0.06 -0.04 1.64 1.75 2pkfB1 LEU 66 HG -0.03 -0.04 -0.41 -0.04 1.64 1.12 2pkfB1 LEU 66 HD13 0.04 0.05 -0.31 -0.04 0.93 0.67 2pkfB1 LEU 66 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.74 2pkfB1 VAL 67 H 0.00 0.74 0.17 -0.55 8.24 8.60 2pkfB1 VAL 67 HA 0.01 0.27 0.71 -0.75 4.13 4.37 2pkfB1 VAL 67 HB -0.07 -0.02 -0.03 -0.04 2.12 1.95 2pkfB1 VAL 67 HG13 -0.10 0.00 -0.11 -0.04 0.97 0.72 2pkfB1 VAL 67 HG23 -0.02 0.02 -0.33 -0.04 0.95 0.57 2pkfB1 GLY 68 H -0.05 0.39 0.20 -0.55 8.43 8.42 2pkfB1 GLY 68 HA2 0.02 0.05 0.55 -0.51 4.01 4.12 2pkfB1 GLY 68 HA3 -0.03 0.10 0.39 -0.51 4.01 3.96 2pkfB1 ALA 69 H -0.04 0.11 0.22 -0.55 8.40 8.15 2pkfB1 ALA 69 HA -0.09 0.34 0.94 -0.75 4.34 4.78 2pkfB1 ALA 69 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.27 2pkfB1 ALA 70 H -0.13 0.88 0.38 -0.55 8.40 8.98 2pkfB1 ALA 70 HA -0.06 -0.03 0.66 -0.75 4.34 4.17 2pkfB1 ALA 70 HB3 -0.37 0.01 -0.03 -0.04 1.41 0.99 2pkfB1 GLY 71 H 0.10 0.00 0.08 -0.55 8.43 8.07 2pkfB1 GLY 71 HA2 0.04 0.29 0.89 -0.51 4.01 4.73 2pkfB1 GLY 71 HA3 0.12 -0.08 0.41 -0.51 4.01 3.95 2pkfB1 ALA 72 H 0.09 0.33 0.13 -0.55 8.40 8.41 2pkfB1 ALA 72 HA 0.11 0.16 0.41 -0.75 4.34 4.26 2pkfB1 ALA 72 HB3 0.08 0.06 0.08 -0.04 1.41 1.59 2pkfB1 ASP 73 H 0.19 0.03 -0.20 -0.55 8.40 7.88 2pkfB1 ASP 73 HA 0.10 0.17 0.53 -0.75 4.63 4.68 2pkfB1 ASP 73 HB2 0.08 0.07 0.14 -0.04 2.71 2.96 2pkfB1 ASP 73 HB3 0.09 0.07 0.09 -0.04 2.70 2.91 2pkfB1 PHE 74 H 0.28 0.55 -0.62 -0.55 8.34 7.99 2pkfB1 PHE 74 HA 0.14 0.02 0.53 -0.75 4.62 4.56 2pkfB1 PHE 74 HB2 0.05 -0.16 0.10 -0.04 3.15 3.09 2pkfB1 PHE 74 HB3 0.04 0.21 0.01 -0.04 3.06 3.28 2pkfB1 PHE 74 HD2 -0.03 0.03 -0.08 -0.04 7.28 7.16 2pkfB1 PHE 74 HE2 -0.62 0.07 -0.07 -0.04 7.38 6.71 2pkfB1 PHE 74 HZ -0.22 0.08 -0.13 -0.04 7.32 7.01 2pkfB1 ALA 75 H 0.11 0.39 -0.30 -0.55 8.40 8.05 2pkfB1 ALA 75 HA -0.01 0.06 0.20 -0.75 4.34 3.84 2pkfB1 ALA 75 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 2pkfB1 ASP 76 H 0.00 0.18 -0.16 -0.55 8.40 7.87 2pkfB1 ASP 76 HA 0.01 0.11 0.46 -0.75 4.63 4.45 2pkfB1 ASP 76 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 2pkfB1 ASP 76 HB3 -0.00 0.02 0.07 -0.04 2.70 2.75 2pkfB1 TYR 77 H -0.06 0.18 -0.25 -0.55 8.29 7.62 2pkfB1 TYR 77 HA -0.08 0.06 0.50 -0.75 4.56 4.29 2pkfB1 TYR 77 HB2 -0.12 -0.05 0.09 -0.04 3.06 2.94 2pkfB1 TYR 77 HB3 -0.75 0.12 0.15 -0.04 2.98 2.47 2pkfB1 TYR 77 HD2 0.20 -0.02 -0.01 -0.04 7.15 7.28 2pkfB1 TYR 77 HE2 0.27 0.08 0.01 -0.04 6.85 7.17 2pkfB1 ARG 78 H -0.78 0.66 -0.04 -0.55 8.46 7.74 2pkfB1 ARG 78 HA -0.23 0.01 0.41 -0.75 4.34 3.78 2pkfB1 ARG 78 HB2 -0.31 -0.05 -0.01 -0.04 1.90 1.50 2pkfB1 ARG 78 HB3 -0.15 0.19 0.11 -0.04 1.80 1.92 2pkfB1 ARG 78 HG2 0.01 0.03 -0.25 -0.04 1.67 1.42 2pkfB1 ARG 78 HG3 0.09 -0.04 -0.00 -0.04 1.67 1.67 2pkfB1 ARG 78 HD2 0.06 0.01 -0.07 -0.04 3.22 3.18 2pkfB1 ARG 78 HD3 0.17 0.03 -0.06 -0.04 3.22 3.32 2pkfB1 ASP 79 H -0.02 0.43 -0.19 -0.55 8.40 8.08 2pkfB1 ASP 79 HA 0.03 0.03 0.32 -0.75 4.63 4.26 2pkfB1 ASP 79 HB2 0.07 0.08 0.16 -0.04 2.71 2.98 2pkfB1 ASP 79 HB3 0.06 -0.00 0.02 -0.04 2.70 2.73 2pkfB1 TRP 80 H 0.27 0.40 -0.23 -0.55 7.97 7.87 2pkfB1 TRP 80 HA 0.02 0.02 0.41 -0.75 4.62 4.32 2pkfB1 TRP 80 HB2 -0.02 -0.02 0.14 -0.04 3.23 3.30 2pkfB1 TRP 80 HB3 0.05 0.10 0.26 -0.04 3.23 3.59 2pkfB1 TRP 80 HD1 0.17 -0.00 -0.06 -0.04 7.22 7.28 2pkfB1 TRP 80 HE1 -0.38 -0.04 -0.03 -0.04 10.20 9.71 2pkfB1 TRP 80 HE3 -0.01 -0.02 0.03 -0.04 7.59 7.55 2pkfB1 TRP 80 HZ2 -0.43 0.33 0.09 -0.04 7.44 7.40 2pkfB1 TRP 80 HZ3 -0.02 -0.02 0.01 -0.04 7.13 7.07 2pkfB1 TRP 80 HH2 -0.05 0.04 0.03 -0.04 7.19 7.17 2pkfB1 LEU 81 H 0.29 0.50 -0.15 -0.55 8.37 8.47 2pkfB1 LEU 81 HA 0.02 0.06 0.40 -0.75 4.35 4.07 2pkfB1 LEU 81 HB2 0.17 0.07 0.11 -0.04 1.64 1.95 2pkfB1 LEU 81 HB3 0.15 -0.03 -0.09 -0.04 1.64 1.63 2pkfB1 LEU 81 HG 0.72 0.05 0.00 -0.04 1.64 2.37 2pkfB1 LEU 81 HD13 0.22 -0.04 -0.11 -0.04 0.93 0.96 2pkfB1 LEU 81 HD23 0.50 -0.00 -0.06 -0.04 0.89 1.28 2pkfB1 LYS 82 H 0.04 0.65 -0.01 -0.55 8.42 8.54 2pkfB1 LYS 82 HA -0.01 0.23 0.47 -0.75 4.32 4.25 2pkfB1 LYS 82 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2pkfB1 LYS 82 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 2pkfB1 LYS 82 HG2 0.01 0.06 0.11 -0.04 1.46 1.61 2pkfB1 LYS 82 HG3 0.04 0.04 0.08 -0.04 1.46 1.58 2pkfB1 LYS 82 HD2 0.03 -0.10 -0.04 -0.04 1.69 1.54 2pkfB1 LYS 82 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.53 2pkfB1 LYS 82 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 2pkfB1 LYS 82 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 2pkfB1 ALA 83 H -0.05 0.46 -0.28 -0.55 8.40 7.98 2pkfB1 ALA 83 HA -0.07 0.02 0.47 -0.75 4.34 4.00 2pkfB1 ALA 83 HB3 -0.11 0.02 0.10 -0.04 1.41 1.39 2pkfB1 ARG 84 H -0.18 0.31 -0.49 -0.55 8.46 7.54 2pkfB1 ARG 84 HA -0.24 0.17 0.80 -0.75 4.34 4.32 2pkfB1 ARG 84 HB2 -0.38 0.02 0.13 -0.04 1.90 1.64 2pkfB1 ARG 84 HB3 -0.49 -0.03 0.12 -0.04 1.80 1.36 2pkfB1 ARG 84 HG2 -0.57 -0.03 0.03 -0.04 1.67 1.06 2pkfB1 ARG 84 HG3 -0.40 0.02 -0.17 -0.04 1.67 1.09 2pkfB1 ARG 84 HD2 -0.71 0.09 0.01 -0.04 3.22 2.56 2pkfB1 ARG 84 HD3 -0.54 -0.05 0.00 -0.04 3.22 2.59 2pkfB1 GLY 85 H -0.10 0.40 -0.34 -0.55 8.43 7.84 2pkfB1 GLY 85 HA2 -0.07 -0.00 0.27 -0.51 4.01 3.70 2pkfB1 GLY 85 HA3 -0.09 0.16 0.46 -0.51 4.01 4.04 2pkfB1 VAL 86 H -0.06 0.36 -0.14 -0.55 8.24 7.86 2pkfB1 VAL 86 HA -0.01 0.20 0.61 -0.75 4.13 4.18 2pkfB1 VAL 86 HB 0.04 -0.10 -0.23 -0.04 2.12 1.79 2pkfB1 VAL 86 HG13 0.08 -0.04 -0.34 -0.04 0.97 0.63 2pkfB1 VAL 86 HG23 0.00 0.02 -0.24 -0.04 0.95 0.69 2pkfB1 ASN 87 H 0.01 0.72 0.40 -0.55 8.53 9.11 2pkfB1 ASN 87 HA 0.01 0.05 0.73 -0.75 4.76 4.78 2pkfB1 ASN 87 HB2 -0.00 0.14 0.14 -0.04 2.88 3.12 2pkfB1 ASN 87 HB3 0.04 0.05 0.29 -0.04 2.79 3.13 2pkfB1 ASN 87 HD21 0.09 0.01 -0.04 -0.04 7.03 7.04 2pkfB1 ASN 87 HD22 0.03 0.13 -0.02 -0.04 7.74 7.84 2pkfB1 CYS 88 H 0.03 0.24 0.17 -0.55 8.50 8.38 2pkfB1 CYS 88 HA 0.07 0.21 0.88 -0.75 4.58 4.98 2pkfB1 CYS 88 HB2 0.10 0.06 0.07 -0.04 2.97 3.15 2pkfB1 CYS 88 HB3 0.22 -0.06 0.15 -0.04 2.97 3.24 2pkfB1 ASP 89 H -0.05 0.15 -0.11 -0.55 8.40 7.84 2pkfB1 ASP 89 HA -0.12 0.07 0.27 -0.75 4.63 4.10 2pkfB1 ASP 89 HB2 -0.48 0.04 -0.01 -0.04 2.71 2.22 2pkfB1 ASP 89 HB3 -0.37 0.04 0.05 -0.04 2.70 2.38 2pkfB1 HIS 90 H -0.04 0.10 -0.50 -0.55 8.41 7.42 2pkfB1 HIS 90 HA -0.01 0.21 0.70 -0.75 4.63 4.77 2pkfB1 HIS 90 HB2 -0.02 0.08 -0.07 -0.04 3.26 3.21 2pkfB1 HIS 90 HB3 -0.02 -0.07 0.05 -0.04 3.20 3.12 2pkfB1 HIS 90 HD2 -0.01 -0.00 -0.13 -0.04 6.97 6.79 2pkfB1 HIS 90 HE1 -0.00 0.09 -0.09 -0.04 7.75 7.71 2pkfB1 VAL 91 H -0.02 0.39 -0.30 -0.55 8.24 7.76 2pkfB1 VAL 91 HA -0.09 0.04 0.84 -0.75 4.13 4.17 2pkfB1 VAL 91 HB -0.09 0.09 0.08 -0.04 2.12 2.16 2pkfB1 VAL 91 HG13 -0.65 -0.02 -0.26 -0.04 0.97 -0.01 2pkfB1 VAL 91 HG23 -0.11 -0.04 -0.09 -0.04 0.95 0.68 2pkfB1 LEU 92 H -0.06 0.41 0.23 -0.55 8.37 8.41 2pkfB1 LEU 92 HA -0.02 0.12 0.55 -0.75 4.35 4.25 2pkfB1 LEU 92 HB2 -0.00 0.07 -0.01 -0.04 1.64 1.66 2pkfB1 LEU 92 HB3 -0.03 -0.13 0.03 -0.04 1.64 1.47 2pkfB1 LEU 92 HG -0.00 0.06 -0.09 -0.04 1.64 1.56 2pkfB1 LEU 92 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 2pkfB1 LEU 92 HD23 -0.02 -0.04 -0.46 -0.04 0.89 0.33 2pkfB1 ILE 93 H -0.01 0.24 0.11 -0.55 8.25 8.03 2pkfB1 ILE 93 HA -0.03 0.16 0.75 -0.75 4.18 4.31 2pkfB1 ILE 93 HB 0.02 0.02 0.08 -0.04 1.89 1.96 2pkfB1 ILE 93 HG12 0.00 0.20 -0.18 -0.04 1.49 1.47 2pkfB1 ILE 93 HG13 0.06 -0.00 -0.10 -0.04 1.21 1.13 2pkfB1 ILE 93 HG23 0.05 0.00 -0.34 -0.04 0.93 0.60 2pkfB1 ILE 93 HD13 0.04 0.01 -0.30 -0.04 0.88 0.59 2pkfB1 SER 94 H -0.01 0.63 0.34 -0.55 8.46 8.87 2pkfB1 SER 94 HA -0.01 0.05 0.46 -0.75 4.49 4.23 2pkfB1 SER 94 HB2 -0.02 0.06 0.12 -0.04 3.95 4.07 2pkfB1 SER 94 HB3 -0.02 0.20 0.18 -0.04 3.93 4.25 2pkfB1 GLU 95 H -0.01 0.13 0.22 -0.55 8.60 8.39 2pkfB1 GLU 95 HA -0.00 0.18 0.63 -0.75 4.29 4.35 2pkfB1 GLU 95 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 2pkfB1 GLU 95 HB3 -0.01 0.03 0.10 -0.04 1.99 2.08 2pkfB1 GLU 95 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2pkfB1 GLU 95 HG3 -0.00 -0.00 0.08 -0.04 2.34 2.38 2pkfB1 THR 96 H -0.03 -0.16 -0.09 -0.55 8.28 7.44 2pkfB1 THR 96 HA -0.06 0.30 0.93 -0.75 4.39 4.81 2pkfB1 THR 96 HB -0.04 0.03 -0.03 -0.04 4.32 4.23 2pkfB1 THR 96 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 2pkfB1 ALA 97 H -0.06 -0.08 0.05 -0.55 8.40 7.77 2pkfB1 ALA 97 HA -0.10 0.22 0.71 -0.75 4.34 4.42 2pkfB1 ALA 97 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.20 2pkfB1 HIS 98 H 0.17 0.15 0.13 -0.55 8.41 8.32 2pkfB1 HIS 98 HA 0.10 0.02 0.76 -0.75 4.63 4.76 2pkfB1 HIS 98 HB2 0.23 0.08 0.02 -0.04 3.26 3.54 2pkfB1 HIS 98 HB3 0.10 -0.04 0.12 -0.04 3.20 3.34 2pkfB1 HIS 98 HD2 -0.16 0.00 0.03 -0.04 6.97 6.80 2pkfB1 HIS 98 HE1 0.00 0.05 -0.04 -0.04 7.75 7.72 2pkfB1 THR 99 H 0.24 0.08 0.11 -0.55 8.28 8.17 2pkfB1 THR 99 HA 0.10 -0.02 0.53 -0.75 4.39 4.24 2pkfB1 THR 99 HB 0.22 0.08 0.01 -0.04 4.32 4.59 2pkfB1 THR 99 HG23 0.24 0.09 -0.05 -0.04 1.22 1.45 2pkfB1 ALA 100 H 0.04 0.12 0.26 -0.55 8.40 8.28 2pkfB1 ALA 100 HA -0.20 0.16 0.35 -0.75 4.34 3.90 2pkfB1 ALA 100 HB3 0.07 0.05 0.23 -0.04 1.41 1.71 2pkfB1 ARG 101 H -0.22 0.57 0.34 -0.55 8.46 8.60 2pkfB1 ARG 101 HA 0.17 0.21 1.09 -0.75 4.34 5.06 2pkfB1 ARG 101 HB2 0.04 0.10 -0.24 -0.04 1.90 1.77 2pkfB1 ARG 101 HB3 -0.00 -0.09 0.06 -0.04 1.80 1.73 2pkfB1 ARG 101 HG2 -0.13 0.10 -0.28 -0.04 1.67 1.31 2pkfB1 ARG 101 HG3 -0.22 -0.02 -0.07 -0.04 1.67 1.32 2pkfB1 ARG 101 HD2 -0.31 -0.04 -0.13 -0.04 3.22 2.70 2pkfB1 ARG 101 HD3 -1.01 0.00 -0.11 -0.04 3.22 2.06 2pkfB1 PHE 102 H 0.38 0.59 0.41 -0.55 8.34 9.17 2pkfB1 PHE 102 HA 0.29 0.27 1.10 -0.75 4.62 5.52 2pkfB1 PHE 102 HB2 0.32 -0.07 0.08 -0.04 3.15 3.45 2pkfB1 PHE 102 HB3 0.19 -0.05 0.19 -0.04 3.06 3.34 2pkfB1 PHE 102 HD2 0.16 -0.06 -0.09 -0.04 7.28 7.25 2pkfB1 PHE 102 HE2 0.07 -0.01 -0.14 -0.04 7.38 7.26 2pkfB1 PHE 102 HZ 0.05 0.00 -0.10 -0.04 7.32 7.24 2pkfB1 THR 103 H -0.41 0.69 0.41 -0.55 8.28 8.42 2pkfB1 THR 103 HA -0.14 0.28 1.07 -0.75 4.39 4.84 2pkfB1 THR 103 HB -0.17 -0.06 0.12 -0.04 4.32 4.17 2pkfB1 THR 103 HG23 -0.07 0.01 -0.01 -0.04 1.22 1.11 2pkfB1 CYS 104 H -0.12 0.65 0.40 -0.55 8.50 8.88 2pkfB1 CYS 104 HA -0.18 0.23 0.95 -0.75 4.58 4.83 2pkfB1 CYS 104 HB2 -0.30 -0.03 -0.19 -0.04 2.97 2.42 2pkfB1 CYS 104 HB3 0.06 -0.04 0.03 -0.04 2.97 2.98 2pkfB1 THR 105 H -0.02 0.66 0.34 -0.55 8.28 8.71 2pkfB1 THR 105 HA 0.07 0.35 1.06 -0.75 4.39 5.11 2pkfB1 THR 105 HB -0.01 -0.05 0.13 -0.04 4.32 4.35 2pkfB1 THR 105 HG23 0.14 -0.01 -0.19 -0.04 1.22 1.11 2pkfB1 THR 106 H 0.09 0.62 0.41 -0.55 8.28 8.85 2pkfB1 THR 106 HA 0.12 0.33 1.06 -0.75 4.39 5.14 2pkfB1 THR 106 HB 0.03 -0.02 0.11 -0.04 4.32 4.40 2pkfB1 THR 106 HG23 -0.00 0.08 -0.05 -0.04 1.22 1.20 2pkfB1 ASP 107 H -0.30 0.45 0.23 -0.55 8.40 8.23 2pkfB1 ASP 107 HA -0.29 0.42 0.99 -0.75 4.63 4.99 2pkfB1 ASP 107 HB2 -0.51 0.32 0.19 -0.04 2.71 2.67 2pkfB1 ASP 107 HB3 -2.09 -0.03 0.01 -0.04 2.70 0.54 2pkfB1 VAL 108 H -0.28 0.63 0.26 -0.55 8.24 8.30 2pkfB1 VAL 108 HA -0.12 0.12 0.37 -0.75 4.13 3.74 2pkfB1 VAL 108 HB -0.20 0.23 0.08 -0.04 2.12 2.19 2pkfB1 VAL 108 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.65 2pkfB1 VAL 108 HG23 -0.09 -0.01 0.09 -0.04 0.95 0.90 2pkfB1 ASP 109 H -0.15 -0.05 -0.20 -0.55 8.40 7.46 2pkfB1 ASP 109 HA -0.05 0.27 0.78 -0.75 4.63 4.87 2pkfB1 ASP 109 HB2 -0.07 -0.16 0.08 -0.04 2.71 2.52 2pkfB1 ASP 109 HB3 -0.03 0.06 0.16 -0.04 2.70 2.85 2pkfB1 MET 110 H -0.09 0.49 -0.38 -0.55 8.47 7.94 2pkfB1 MET 110 HA -0.03 0.11 0.27 -0.75 4.52 4.12 2pkfB1 MET 110 HB2 -0.01 0.16 0.11 -0.04 2.15 2.37 2pkfB1 MET 110 HB3 0.00 -0.05 0.15 -0.04 2.03 2.10 2pkfB1 MET 110 HG2 -0.02 0.02 -0.37 -0.04 2.63 2.21 2pkfB1 MET 110 HG3 -0.01 -0.02 -0.07 -0.04 2.56 2.43 2pkfB1 MET 110 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.02 2pkfB1 ALA 111 H -0.07 -0.14 -0.37 -0.55 8.40 7.28 2pkfB1 ALA 111 HA 0.07 0.16 0.63 -0.75 4.34 4.44 2pkfB1 ALA 111 HB3 0.09 -0.02 0.07 -0.04 1.41 1.51 2pkfB1 GLN 112 H 0.15 0.23 0.21 -0.55 8.47 8.51 2pkfB1 GLN 112 HA 0.27 0.36 1.06 -0.75 4.36 5.29 2pkfB1 GLN 112 HB2 0.10 -0.03 0.02 -0.04 2.15 2.20 2pkfB1 GLN 112 HB3 0.10 -0.04 -0.08 -0.04 2.02 1.97 2pkfB1 GLN 112 HG2 0.10 0.04 -0.16 -0.04 2.40 2.34 2pkfB1 GLN 112 HG3 0.08 0.17 -0.46 -0.04 2.39 2.14 2pkfB1 GLN 112 HE21 0.10 -0.03 -0.08 -0.04 6.97 6.91 2pkfB1 GLN 112 HE22 0.08 0.01 -0.12 -0.04 7.69 7.62 2pkfB1 ILE 113 H 0.05 0.64 0.29 -0.55 8.25 8.68 2pkfB1 ILE 113 HA -0.06 0.14 0.83 -0.75 4.18 4.34 2pkfB1 ILE 113 HB -0.30 -0.04 0.16 -0.04 1.89 1.66 2pkfB1 ILE 113 HG12 -0.24 0.09 -0.02 -0.04 1.49 1.28 2pkfB1 ILE 113 HG13 -0.55 -0.10 -0.48 -0.04 1.21 0.04 2pkfB1 ILE 113 HG23 -0.11 0.01 -0.07 -0.04 0.93 0.72 2pkfB1 ILE 113 HD13 -0.84 -0.01 -0.09 -0.04 0.88 -0.09 2pkfB1 ALA 114 H -0.01 0.23 0.18 -0.55 8.40 8.24 2pkfB1 ALA 114 HA -0.18 0.30 1.14 -0.75 4.34 4.85 2pkfB1 ALA 114 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 2pkfB1 SER 115 H -0.30 0.69 0.47 -0.55 8.46 8.77 2pkfB1 SER 115 HA 0.06 0.14 0.68 -0.75 4.49 4.61 2pkfB1 SER 115 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2pkfB1 SER 115 HB3 -0.03 0.07 -0.08 -0.04 3.93 3.85 2pkfB1 PHE 116 H 0.22 0.26 0.20 -0.55 8.34 8.47 2pkfB1 PHE 116 HA 0.16 0.28 1.10 -0.75 4.62 5.41 2pkfB1 PHE 116 HB2 0.29 -0.00 -0.01 -0.04 3.15 3.38 2pkfB1 PHE 116 HB3 0.12 0.01 0.11 -0.04 3.06 3.25 2pkfB1 PHE 116 HD2 0.17 0.02 -0.14 -0.04 7.28 7.29 2pkfB1 PHE 116 HE2 0.06 -0.04 -0.16 -0.04 7.38 7.20 2pkfB1 PHE 116 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 2pkfB1 TYR 117 H -0.37 0.81 0.30 -0.55 8.29 8.48 2pkfB1 TYR 117 HA -0.24 0.19 0.87 -0.75 4.56 4.63 2pkfB1 TYR 117 HB2 -0.15 0.06 0.06 -0.04 3.06 2.99 2pkfB1 TYR 117 HB3 -0.23 0.08 0.26 -0.04 2.98 3.05 2pkfB1 TYR 117 HD2 -0.09 0.09 0.04 -0.04 7.15 7.14 2pkfB1 TYR 117 HE2 0.02 0.03 -0.10 -0.04 6.85 6.77 2pkfB1 PRO 118 HA -0.46 0.05 0.50 -0.51 4.44 4.02 2pkfB1 PRO 118 HB2 -0.18 0.07 0.02 -0.04 2.28 2.15 2pkfB1 PRO 118 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2pkfB1 PRO 118 HG2 -0.02 0.09 0.09 -0.04 2.03 2.14 2pkfB1 PRO 118 HG3 0.13 0.05 0.02 -0.04 2.03 2.19 2pkfB1 PRO 118 HD2 -0.24 0.09 0.24 -0.04 3.68 3.74 2pkfB1 PRO 118 HD3 -0.15 0.37 0.19 -0.04 3.65 4.02 2pkfB1 GLY 119 H -1.27 0.12 -0.15 -0.55 8.43 6.58 2pkfB1 GLY 119 HA2 -0.73 0.00 0.27 -0.51 4.01 3.04 2pkfB1 GLY 119 HA3 -0.55 0.21 0.13 -0.51 4.01 3.29 2pkfB1 ALA 120 H -0.08 0.44 0.15 -0.55 8.40 8.36 2pkfB1 ALA 120 HA -0.06 0.04 0.27 -0.75 4.34 3.83 2pkfB1 ALA 120 HB3 -0.03 0.01 -0.25 -0.04 1.41 1.10 2pkfB1 MET 121 H -0.09 0.56 -0.31 -0.55 8.47 8.09 2pkfB1 MET 121 HA -0.02 0.07 0.29 -0.75 4.52 4.11 2pkfB1 MET 121 HB2 0.03 0.07 0.24 -0.04 2.15 2.45 2pkfB1 MET 121 HB3 0.01 0.06 0.15 -0.04 2.03 2.20 2pkfB1 MET 121 HG2 0.02 -0.05 -0.11 -0.04 2.63 2.45 2pkfB1 MET 121 HG3 0.02 -0.04 0.17 -0.04 2.56 2.67 2pkfB1 MET 121 HE3 0.16 0.03 -0.02 -0.04 2.10 2.22 2pkfB1 SER 122 H -0.05 0.27 -0.20 -0.55 8.46 7.94 2pkfB1 SER 122 HA -0.02 -0.03 0.41 -0.75 4.49 4.10 2pkfB1 SER 122 HB2 -0.02 0.01 0.11 -0.04 3.95 4.02 2pkfB1 SER 122 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 2pkfB1 GLU 123 H -0.03 0.44 -0.34 -0.55 8.60 8.12 2pkfB1 GLU 123 HA -0.01 0.09 0.48 -0.75 4.29 4.09 2pkfB1 GLU 123 HB2 -0.03 0.18 0.07 -0.04 2.09 2.28 2pkfB1 GLU 123 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 2pkfB1 GLU 123 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 2pkfB1 GLU 123 HG3 -0.03 -0.05 -0.00 -0.04 2.34 2.22 2pkfB1 ALA 124 H -0.02 0.51 -0.29 -0.55 8.40 8.05 2pkfB1 ALA 124 HA 0.03 0.08 0.43 -0.75 4.34 4.12 2pkfB1 ALA 124 HB3 0.02 -0.02 0.17 -0.04 1.41 1.54 2pkfB1 ARG 125 H -0.03 0.33 -0.33 -0.55 8.46 7.89 2pkfB1 ARG 125 HA -0.10 0.05 0.35 -0.75 4.34 3.89 2pkfB1 ARG 125 HB2 -0.03 0.03 0.01 -0.04 1.90 1.87 2pkfB1 ARG 125 HB3 -0.04 -0.18 0.06 -0.04 1.80 1.59 2pkfB1 ARG 125 HG2 -0.02 0.17 0.11 -0.04 1.67 1.89 2pkfB1 ARG 125 HG3 -0.01 0.05 -0.23 -0.04 1.67 1.43 2pkfB1 ARG 125 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2pkfB1 ARG 125 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2pkfB1 ASN 126 H 0.01 0.45 -0.53 -0.55 8.53 7.90 2pkfB1 ASN 126 HA 0.01 0.16 0.65 -0.75 4.76 4.83 2pkfB1 ASN 126 HB2 0.01 0.11 0.06 -0.04 2.88 3.02 2pkfB1 ASN 126 HB3 0.01 -0.02 0.11 -0.04 2.79 2.84 2pkfB1 ASN 126 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 2pkfB1 ASN 126 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.74 2pkfB1 ILE 127 H 0.07 0.37 -0.27 -0.55 8.25 7.87 2pkfB1 ILE 127 HA 0.05 0.05 0.61 -0.75 4.18 4.13 2pkfB1 ILE 127 HB 0.26 0.14 0.11 -0.04 1.89 2.36 2pkfB1 ILE 127 HG12 0.04 0.04 -0.05 -0.04 1.49 1.48 2pkfB1 ILE 127 HG13 0.05 -0.05 -0.03 -0.04 1.21 1.15 2pkfB1 ILE 127 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.60 2pkfB1 ILE 127 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.72 2pkfB1 LYS 128 H 0.04 0.19 0.15 -0.55 8.42 8.24 2pkfB1 LYS 128 HA 0.05 0.20 0.87 -0.75 4.32 4.69 2pkfB1 LYS 128 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 2pkfB1 LYS 128 HB3 0.02 -0.09 0.05 -0.04 1.79 1.72 2pkfB1 LYS 128 HG2 0.03 0.12 -0.13 -0.04 1.46 1.44 2pkfB1 LYS 128 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 2pkfB1 LYS 128 HD2 0.04 0.09 -0.06 -0.04 1.69 1.73 2pkfB1 LYS 128 HD3 0.03 0.04 -0.11 -0.04 1.68 1.60 2pkfB1 LYS 128 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2pkfB1 LYS 128 HE3 0.02 -0.10 0.02 -0.04 2.99 2.89 2pkfB1 LEU 129 H 0.01 0.28 0.07 -0.55 8.37 8.18 2pkfB1 LEU 129 HA -0.09 0.10 0.47 -0.75 4.35 4.07 2pkfB1 LEU 129 HB2 -0.03 0.04 0.01 -0.04 1.64 1.62 2pkfB1 LEU 129 HB3 -0.06 0.07 0.02 -0.04 1.64 1.63 2pkfB1 LEU 129 HG -0.10 -0.01 0.01 -0.04 1.64 1.49 2pkfB1 LEU 129 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.81 2pkfB1 LEU 129 HD23 -0.30 -0.00 -0.10 -0.04 0.89 0.46 2pkfB1 ALA 130 H -0.01 0.08 -0.22 -0.55 8.40 7.71 2pkfB1 ALA 130 HA -0.02 0.14 0.42 -0.75 4.34 4.13 2pkfB1 ALA 130 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2pkfB1 ASP 131 H -0.01 0.25 -0.41 -0.55 8.40 7.69 2pkfB1 ASP 131 HA 0.01 0.08 0.44 -0.75 4.63 4.40 2pkfB1 ASP 131 HB2 0.02 0.16 0.10 -0.04 2.71 2.95 2pkfB1 ASP 131 HB3 0.06 0.02 0.02 -0.04 2.70 2.76 2pkfB1 VAL 132 H -0.12 0.19 -0.24 -0.55 8.24 7.52 2pkfB1 VAL 132 HA -0.71 0.05 0.52 -0.75 4.13 3.24 2pkfB1 VAL 132 HB -0.18 0.14 0.14 -0.04 2.12 2.19 2pkfB1 VAL 132 HG13 -0.28 0.02 -0.14 -0.04 0.97 0.53 2pkfB1 VAL 132 HG23 -0.32 -0.01 -0.02 -0.04 0.95 0.56 2pkfB1 VAL 133 H -0.08 0.49 -0.06 -0.55 8.24 8.04 2pkfB1 VAL 133 HA -0.04 0.34 0.23 -0.75 4.13 3.90 2pkfB1 VAL 133 HB -0.02 0.02 0.09 -0.04 2.12 2.17 2pkfB1 VAL 133 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 2pkfB1 VAL 133 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.90 2pkfB1 SER 134 H -0.02 0.47 -0.25 -0.55 8.46 8.12 2pkfB1 SER 134 HA 0.01 0.01 0.35 -0.75 4.49 4.11 2pkfB1 SER 134 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 2pkfB1 SER 134 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.85 2pkfB1 ALA 135 H -0.01 0.28 -0.52 -0.55 8.40 7.61 2pkfB1 ALA 135 HA 0.06 0.05 0.51 -0.75 4.34 4.21 2pkfB1 ALA 135 HB3 0.16 -0.01 0.06 -0.04 1.41 1.58 2pkfB1 ILE 136 H -0.01 0.43 0.03 -0.55 8.25 8.16 2pkfB1 ILE 136 HA 0.05 0.18 0.93 -0.75 4.18 4.58 2pkfB1 ILE 136 HB 0.04 0.04 0.08 -0.04 1.89 2.01 2pkfB1 ILE 136 HG12 -0.07 0.05 -0.01 -0.04 1.49 1.41 2pkfB1 ILE 136 HG13 -0.02 0.30 -0.25 -0.04 1.21 1.20 2pkfB1 ILE 136 HG23 0.10 -0.05 -0.20 -0.04 0.93 0.74 2pkfB1 ILE 136 HD13 -0.00 -0.05 -0.13 -0.04 0.88 0.65 2pkfB1 GLY 137 H 0.01 0.35 0.02 -0.55 8.43 8.26 2pkfB1 GLY 137 HA2 0.01 -0.01 0.34 -0.51 4.01 3.85 2pkfB1 GLY 137 HA3 0.02 0.18 0.71 -0.51 4.01 4.41 2pkfB1 LYS 138 H 0.01 0.09 0.11 -0.55 8.42 8.07 2pkfB1 LYS 138 HA -0.00 0.02 0.49 -0.75 4.32 4.08 2pkfB1 LYS 138 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 2pkfB1 LYS 138 HB3 0.01 0.13 0.02 -0.04 1.79 1.90 2pkfB1 LYS 138 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 2pkfB1 LYS 138 HG3 0.00 -0.08 0.05 -0.04 1.46 1.40 2pkfB1 LYS 138 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 2pkfB1 LYS 138 HD3 0.01 0.11 -0.00 -0.04 1.68 1.75 2pkfB1 LYS 138 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 2pkfB1 LYS 138 HE3 0.00 -0.10 0.01 -0.04 2.99 2.86 2pkfB1 PRO 139 HA 0.01 0.06 0.62 -0.51 4.44 4.63 2pkfB1 PRO 139 HB2 0.02 -0.06 -0.13 -0.04 2.28 2.07 2pkfB1 PRO 139 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2pkfB1 PRO 139 HG2 -0.03 -0.09 -0.00 -0.04 2.03 1.87 2pkfB1 PRO 139 HG3 -0.03 0.07 -0.04 -0.04 2.03 2.00 2pkfB1 PRO 139 HD2 -0.00 0.01 0.14 -0.04 3.68 3.80 2pkfB1 PRO 139 HD3 -0.02 0.23 0.21 -0.04 3.65 4.02 2pkfB1 GLU 140 H 0.02 0.39 0.29 -0.55 8.60 8.76 2pkfB1 GLU 140 HA 0.03 0.14 0.67 -0.75 4.29 4.37 2pkfB1 GLU 140 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2pkfB1 GLU 140 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 2pkfB1 GLU 140 HG2 0.02 0.08 -0.19 -0.04 2.34 2.21 2pkfB1 GLU 140 HG3 0.03 -0.05 -0.23 -0.04 2.34 2.06 2pkfB1 LEU 141 H 0.04 0.26 0.04 -0.55 8.37 8.17 2pkfB1 LEU 141 HA 0.10 0.24 0.43 -0.75 4.35 4.37 2pkfB1 LEU 141 HB2 0.11 0.14 -0.24 -0.04 1.64 1.61 2pkfB1 LEU 141 HB3 0.07 -0.08 -0.07 -0.04 1.64 1.52 2pkfB1 LEU 141 HG 0.15 -0.06 -0.40 -0.04 1.64 1.29 2pkfB1 LEU 141 HD13 0.24 0.02 -0.33 -0.04 0.93 0.83 2pkfB1 LEU 141 HD23 0.13 -0.02 -0.17 -0.04 0.89 0.79 2pkfB1 VAL 142 H 0.15 0.59 0.28 -0.55 8.24 8.72 2pkfB1 VAL 142 HA 0.05 0.28 1.06 -0.75 4.13 4.76 2pkfB1 VAL 142 HB 0.14 0.00 0.12 -0.04 2.12 2.34 2pkfB1 VAL 142 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 2pkfB1 VAL 142 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 2pkfB1 ILE 143 H 0.06 0.65 0.33 -0.55 8.25 8.74 2pkfB1 ILE 143 HA 0.16 0.05 0.82 -0.75 4.18 4.46 2pkfB1 ILE 143 HB 0.04 -0.09 0.23 -0.04 1.89 2.03 2pkfB1 ILE 143 HG12 0.05 0.00 -0.09 -0.04 1.49 1.41 2pkfB1 ILE 143 HG13 0.05 0.06 -0.12 -0.04 1.21 1.16 2pkfB1 ILE 143 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 2pkfB1 ILE 143 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 2pkfB1 ILE 144 H 0.20 0.84 0.32 -0.55 8.25 9.06 2pkfB1 ILE 144 HA 0.10 0.10 0.84 -0.75 4.18 4.46 2pkfB1 ILE 144 HB 0.17 -0.08 0.32 -0.04 1.89 2.25 2pkfB1 ILE 144 HG12 0.24 0.08 -0.04 -0.04 1.49 1.72 2pkfB1 ILE 144 HG13 0.01 0.05 -0.04 -0.04 1.21 1.19 2pkfB1 ILE 144 HG23 0.04 0.00 -0.01 -0.04 0.93 0.93 2pkfB1 ILE 144 HD13 0.05 0.00 -0.26 -0.04 0.88 0.64 2pkfB1 GLY 145 H 0.07 0.57 -0.03 -0.55 8.43 8.49 2pkfB1 GLY 145 HA2 0.06 0.24 0.59 -0.51 4.01 4.39 2pkfB1 GLY 145 HA3 0.04 -0.02 0.36 -0.51 4.01 3.89 2pkfB1 ALA 146 H 0.03 0.08 0.19 -0.55 8.40 8.16 2pkfB1 ALA 146 HA -0.01 0.12 0.48 -0.75 4.34 4.17 2pkfB1 ALA 146 HB3 0.00 -0.02 0.11 -0.04 1.41 1.46 2pkfB1 ASN 147 H -0.04 0.34 0.21 -0.55 8.53 8.50 2pkfB1 ASN 147 HA 0.01 -0.04 0.60 -0.75 4.76 4.57 2pkfB1 ASN 147 HB2 0.00 0.28 -0.49 -0.04 2.88 2.64 2pkfB1 ASN 147 HB3 -0.06 0.14 -0.17 -0.04 2.79 2.66 2pkfB1 ASN 147 HD21 0.11 0.04 0.05 -0.04 7.03 7.19 2pkfB1 ASN 147 HD22 0.10 0.13 -0.13 -0.04 7.74 7.80 2pkfB1 ASP 148 H -0.02 0.14 0.09 -0.55 8.40 8.06 2pkfB1 ASP 148 HA -0.02 0.12 0.58 -0.75 4.63 4.55 2pkfB1 ASP 148 HB2 -0.02 0.12 0.05 -0.04 2.71 2.81 2pkfB1 ASP 148 HB3 -0.06 -0.04 0.14 -0.04 2.70 2.70 2pkfB1 PRO 149 HA -0.27 0.11 0.40 -0.51 4.44 4.17 2pkfB1 PRO 149 HB2 0.04 0.02 0.07 -0.04 2.28 2.36 2pkfB1 PRO 149 HB3 -0.06 0.07 0.08 -0.04 2.02 2.08 2pkfB1 PRO 149 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 2pkfB1 PRO 149 HG3 -0.03 0.08 0.13 -0.04 2.03 2.16 2pkfB1 PRO 149 HD2 -0.01 0.06 0.26 -0.04 3.68 3.94 2pkfB1 PRO 149 HD3 -0.03 0.18 0.33 -0.04 3.65 4.10 2pkfB1 GLU 150 H -0.01 0.12 -0.10 -0.55 8.60 8.06 2pkfB1 GLU 150 HA 0.25 0.11 0.45 -0.75 4.29 4.35 2pkfB1 GLU 150 HB2 0.06 0.02 0.11 -0.04 2.09 2.24 2pkfB1 GLU 150 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 2pkfB1 GLU 150 HG2 0.01 0.04 -0.12 -0.04 2.34 2.23 2pkfB1 GLU 150 HG3 0.08 0.02 0.07 -0.04 2.34 2.46 2pkfB1 ALA 151 H -0.11 0.02 -0.33 -0.55 8.40 7.42 2pkfB1 ALA 151 HA -0.32 0.12 0.36 -0.75 4.34 3.75 2pkfB1 ALA 151 HB3 -0.26 0.02 -0.14 -0.04 1.41 0.99 2pkfB1 MET 152 H -0.26 0.37 -0.27 -0.55 8.47 7.76 2pkfB1 MET 152 HA -0.13 0.04 0.33 -0.75 4.52 4.01 2pkfB1 MET 152 HB2 -0.56 0.12 0.11 -0.04 2.15 1.78 2pkfB1 MET 152 HB3 -0.24 0.02 -0.04 -0.04 2.03 1.73 2pkfB1 MET 152 HG2 -0.09 0.17 -0.10 -0.04 2.63 2.57 2pkfB1 MET 152 HG3 -0.17 0.09 -0.15 -0.04 2.56 2.29 2pkfB1 MET 152 HE3 -0.05 0.04 -0.17 -0.04 2.10 1.88 2pkfB1 PHE 153 H -0.37 0.37 -0.15 -0.55 8.34 7.64 2pkfB1 PHE 153 HA -0.04 0.10 0.37 -0.75 4.62 4.30 2pkfB1 PHE 153 HB2 -0.05 0.05 0.16 -0.04 3.15 3.28 2pkfB1 PHE 153 HB3 -0.03 0.00 0.02 -0.04 3.06 3.01 2pkfB1 PHE 153 HD2 -0.02 -0.00 -0.05 -0.04 7.28 7.16 2pkfB1 PHE 153 HE2 -0.01 0.10 -0.06 -0.04 7.38 7.37 2pkfB1 PHE 153 HZ -0.01 -0.12 -0.03 -0.04 7.32 7.12 2pkfB1 LEU 154 H 0.01 0.61 -0.00 -0.55 8.37 8.45 2pkfB1 LEU 154 HA 0.04 0.01 0.38 -0.75 4.35 4.02 2pkfB1 LEU 154 HB2 -0.12 0.02 0.17 -0.04 1.64 1.67 2pkfB1 LEU 154 HB3 0.01 0.01 0.04 -0.04 1.64 1.65 2pkfB1 LEU 154 HG 0.03 0.04 0.08 -0.04 1.64 1.75 2pkfB1 LEU 154 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.84 2pkfB1 LEU 154 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2pkfB1 HIS 155 H -0.15 0.72 -0.12 -0.55 8.41 8.31 2pkfB1 HIS 155 HA -0.03 -0.04 0.46 -0.75 4.63 4.27 2pkfB1 HIS 155 HB2 -0.05 0.10 0.11 -0.04 3.26 3.39 2pkfB1 HIS 155 HB3 -0.03 -0.03 -0.04 -0.04 3.20 3.05 2pkfB1 HIS 155 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.81 2pkfB1 HIS 155 HE1 -0.02 -0.11 -0.02 -0.04 7.75 7.56 2pkfB1 THR 156 H -0.01 0.50 -0.17 -0.55 8.28 8.04 2pkfB1 THR 156 HA -0.41 0.02 0.42 -0.75 4.39 3.66 2pkfB1 THR 156 HB -0.05 0.05 0.20 -0.04 4.32 4.48 2pkfB1 THR 156 HG23 -0.57 0.00 -0.01 -0.04 1.22 0.60 2pkfB1 GLU 157 H -0.01 0.65 -0.01 -0.55 8.60 8.68 2pkfB1 GLU 157 HA -0.02 0.05 0.42 -0.75 4.29 3.98 2pkfB1 GLU 157 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 2pkfB1 GLU 157 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 2pkfB1 GLU 157 HG2 0.04 0.16 0.09 -0.04 2.34 2.59 2pkfB1 GLU 157 HG3 0.02 -0.10 -0.01 -0.04 2.34 2.21 2pkfB1 GLU 158 H 0.01 0.58 -0.21 -0.55 8.60 8.43 2pkfB1 GLU 158 HA 0.01 -0.00 0.49 -0.75 4.29 4.04 2pkfB1 GLU 158 HB2 0.04 0.13 0.16 -0.04 2.09 2.39 2pkfB1 GLU 158 HB3 0.03 0.05 0.11 -0.04 1.99 2.14 2pkfB1 GLU 158 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2pkfB1 GLU 158 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 2pkfB1 CYS 159 H -0.05 0.63 -0.12 -0.55 8.50 8.42 2pkfB1 CYS 159 HA 0.03 -0.06 0.45 -0.75 4.58 4.25 2pkfB1 CYS 159 HB2 -0.23 0.19 0.20 -0.04 2.97 3.09 2pkfB1 CYS 159 HB3 0.14 0.18 -0.06 -0.04 2.97 3.18 2pkfB1 ARG 160 H -0.04 0.48 -0.14 -0.55 8.46 8.21 2pkfB1 ARG 160 HA 0.10 0.07 0.44 -0.75 4.34 4.20 2pkfB1 ARG 160 HB2 0.02 0.09 0.17 -0.04 1.90 2.14 2pkfB1 ARG 160 HB3 0.06 -0.07 0.03 -0.04 1.80 1.78 2pkfB1 ARG 160 HG2 0.19 0.01 0.02 -0.04 1.67 1.86 2pkfB1 ARG 160 HG3 -0.02 0.16 0.06 -0.04 1.67 1.82 2pkfB1 ARG 160 HD2 0.04 -0.07 -0.00 -0.04 3.22 3.14 2pkfB1 ARG 160 HD3 0.09 -0.07 -0.01 -0.04 3.22 3.18 2pkfB1 LYS 161 H 0.02 0.50 -0.11 -0.55 8.42 8.27 2pkfB1 LYS 161 HA 0.02 -0.00 0.42 -0.75 4.32 4.01 2pkfB1 LYS 161 HB2 0.01 0.00 0.13 -0.04 1.87 1.98 2pkfB1 LYS 161 HB3 0.01 0.08 0.19 -0.04 1.79 2.03 2pkfB1 LYS 161 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 2pkfB1 LYS 161 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2pkfB1 LYS 161 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2pkfB1 LYS 161 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 2pkfB1 LYS 161 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2pkfB1 LYS 161 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2pkfB1 LEU 162 H 0.02 0.47 -0.27 -0.55 8.37 8.04 2pkfB1 LEU 162 HA 0.02 0.09 0.61 -0.75 4.35 4.31 2pkfB1 LEU 162 HB2 0.02 0.05 0.04 -0.04 1.64 1.70 2pkfB1 LEU 162 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 2pkfB1 LEU 162 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 2pkfB1 LEU 162 HD13 -0.00 -0.05 -0.14 -0.04 0.93 0.69 2pkfB1 LEU 162 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 2pkfB1 GLY 163 H 0.04 0.32 -0.40 -0.55 8.43 7.84 2pkfB1 GLY 163 HA2 0.05 0.04 0.28 -0.51 4.01 3.87 2pkfB1 GLY 163 HA3 0.03 -0.02 0.38 -0.51 4.01 3.88 2pkfB1 LEU 164 H 0.07 0.54 -0.02 -0.55 8.37 8.42 2pkfB1 LEU 164 HA 0.06 0.17 0.73 -0.75 4.35 4.55 2pkfB1 LEU 164 HB2 0.08 -0.12 0.03 -0.04 1.64 1.60 2pkfB1 LEU 164 HB3 0.08 0.05 -0.06 -0.04 1.64 1.66 2pkfB1 LEU 164 HG 0.03 -0.01 -0.21 -0.04 1.64 1.42 2pkfB1 LEU 164 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 2pkfB1 LEU 164 HD23 0.02 0.04 -0.08 -0.04 0.89 0.84 2pkfB1 ALA 165 H 0.07 0.22 0.12 -0.55 8.40 8.26 2pkfB1 ALA 165 HA 0.05 0.09 0.59 -0.75 4.34 4.32 2pkfB1 ALA 165 HB3 0.03 0.04 0.13 -0.04 1.41 1.58 2pkfB1 PHE 166 H -0.18 0.18 0.32 -0.55 8.34 8.11 2pkfB1 PHE 166 HA 0.10 0.11 1.04 -0.75 4.62 5.12 2pkfB1 PHE 166 HB2 0.09 0.03 0.09 -0.04 3.15 3.33 2pkfB1 PHE 166 HB3 0.07 0.05 -0.17 -0.04 3.06 2.96 2pkfB1 PHE 166 HD2 0.08 0.05 -0.21 -0.04 7.28 7.17 2pkfB1 PHE 166 HE2 0.08 0.12 -0.07 -0.04 7.38 7.48 2pkfB1 PHE 166 HZ 0.08 0.34 -0.30 -0.04 7.32 7.41 2pkfB1 ALA 167 H 0.31 0.60 0.34 -0.55 8.40 9.11 2pkfB1 ALA 167 HA 0.23 0.16 1.06 -0.75 4.34 5.04 2pkfB1 ALA 167 HB3 0.41 -0.02 0.00 -0.04 1.41 1.75 2pkfB1 ALA 168 H 0.21 0.60 0.36 -0.55 8.40 9.02 2pkfB1 ALA 168 HA 0.30 0.09 0.78 -0.75 4.34 4.75 2pkfB1 ALA 168 HB3 0.27 0.04 0.21 -0.04 1.41 1.89 2pkfB1 ASP 169 H 0.18 0.54 0.17 -0.55 8.40 8.74 2pkfB1 ASP 169 HA 0.22 0.20 0.88 -0.75 4.63 5.18 2pkfB1 ASP 169 HB2 0.19 0.04 -0.31 -0.04 2.71 2.59 2pkfB1 ASP 169 HB3 0.10 0.05 -0.20 -0.04 2.70 2.62 2pkfB1 PRO 170 HA 0.04 0.11 0.25 -0.51 4.44 4.33 2pkfB1 PRO 170 HB2 0.05 -0.08 -0.09 -0.04 2.28 2.12 2pkfB1 PRO 170 HB3 0.06 0.11 0.01 -0.04 2.02 2.16 2pkfB1 PRO 170 HG2 0.12 -0.01 -0.01 -0.04 2.03 2.09 2pkfB1 PRO 170 HG3 0.13 0.12 -0.03 -0.04 2.03 2.21 2pkfB1 PRO 170 HD2 0.17 0.31 0.06 -0.04 3.68 4.18 2pkfB1 PRO 170 HD3 0.17 0.11 -0.26 -0.04 3.65 3.62 2pkfB1 SER 171 H 0.10 0.25 -0.25 -0.55 8.46 8.01 2pkfB1 SER 171 HA 0.08 0.03 0.35 -0.75 4.49 4.19 2pkfB1 SER 171 HB2 0.05 -0.01 0.13 -0.04 3.95 4.08 2pkfB1 SER 171 HB3 0.06 0.11 0.03 -0.04 3.93 4.08 2pkfB1 GLN 172 H 0.02 0.10 0.24 -0.55 8.47 8.29 2pkfB1 GLN 172 HA 0.04 0.06 0.30 -0.75 4.36 4.01 2pkfB1 GLN 172 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.23 2pkfB1 GLN 172 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2pkfB1 GLN 172 HG2 0.01 0.04 0.05 -0.04 2.40 2.45 2pkfB1 GLN 172 HG3 0.00 -0.08 0.11 -0.04 2.39 2.38 2pkfB1 GLN 172 HE21 -0.07 0.03 -0.00 -0.04 6.97 6.88 2pkfB1 GLN 172 HE22 -0.03 0.01 0.01 -0.04 7.69 7.63 2pkfB1 GLN 173 H 0.01 0.51 -0.08 -0.55 8.47 8.37 2pkfB1 GLN 173 HA -0.00 0.07 0.56 -0.75 4.36 4.24 2pkfB1 GLN 173 HB2 -0.01 0.19 0.12 -0.04 2.15 2.41 2pkfB1 GLN 173 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2pkfB1 GLN 173 HG2 -0.02 -0.12 0.07 -0.04 2.40 2.29 2pkfB1 GLN 173 HG3 -0.04 -0.03 0.12 -0.04 2.39 2.39 2pkfB1 GLN 173 HE21 -0.02 -0.05 0.05 -0.04 6.97 6.90 2pkfB1 GLN 173 HE22 -0.04 0.39 0.13 -0.04 7.69 8.13 2pkfB1 LEU 174 H 0.04 0.46 -0.32 -0.55 8.37 8.01 2pkfB1 LEU 174 HA 0.03 0.07 0.38 -0.75 4.35 4.07 2pkfB1 LEU 174 HB2 0.05 0.01 0.05 -0.04 1.64 1.70 2pkfB1 LEU 174 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2pkfB1 LEU 174 HG 0.07 -0.06 -0.11 -0.04 1.64 1.49 2pkfB1 LEU 174 HD13 0.10 0.03 -0.01 -0.04 0.93 1.01 2pkfB1 LEU 174 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 2pkfB1 ALA 175 H 0.04 0.23 -0.33 -0.55 8.40 7.79 2pkfB1 ALA 175 HA 0.02 0.10 0.35 -0.75 4.34 4.06 2pkfB1 ALA 175 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 2pkfB1 ARG 176 H 0.02 0.31 -0.51 -0.55 8.46 7.72 2pkfB1 ARG 176 HA 0.01 0.15 0.74 -0.75 4.34 4.49 2pkfB1 ARG 176 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 2pkfB1 ARG 176 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 2pkfB1 ARG 176 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.48 2pkfB1 ARG 176 HG3 -0.00 -0.07 -0.01 -0.04 1.67 1.54 2pkfB1 ARG 176 HD2 0.01 0.07 -0.11 -0.04 3.22 3.15 2pkfB1 ARG 176 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.09 2pkfB1 LEU 177 H 0.02 0.32 0.04 -0.55 8.37 8.20 2pkfB1 LEU 177 HA 0.06 0.04 0.57 -0.75 4.35 4.26 2pkfB1 LEU 177 HB2 0.04 0.05 0.01 -0.04 1.64 1.70 2pkfB1 LEU 177 HB3 0.11 -0.07 -0.01 -0.04 1.64 1.63 2pkfB1 LEU 177 HG 0.01 0.10 0.02 -0.04 1.64 1.73 2pkfB1 LEU 177 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.70 2pkfB1 LEU 177 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 2pkfB1 SER 178 H 0.04 0.03 0.17 -0.55 8.46 8.16 2pkfB1 SER 178 HA -0.02 0.22 0.55 -0.75 4.49 4.48 2pkfB1 SER 178 HB2 -0.04 0.03 0.17 -0.04 3.95 4.07 2pkfB1 SER 178 HB3 -0.01 0.11 0.15 -0.04 3.93 4.13 2pkfB1 GLY 179 H -0.07 0.23 0.16 -0.55 8.43 8.20 2pkfB1 GLY 179 HA2 -0.14 0.03 0.18 -0.51 4.01 3.57 2pkfB1 GLY 179 HA3 -0.15 0.41 0.26 -0.51 4.01 4.01 2pkfB1 GLU 180 H -0.10 0.08 -0.12 -0.55 8.60 7.92 2pkfB1 GLU 180 HA -0.15 0.14 0.44 -0.75 4.29 3.96 2pkfB1 GLU 180 HB2 -0.10 0.07 0.09 -0.04 2.09 2.11 2pkfB1 GLU 180 HB3 -0.08 -0.09 0.07 -0.04 1.99 1.85 2pkfB1 GLU 180 HG2 -0.12 0.00 -0.33 -0.04 2.34 1.86 2pkfB1 GLU 180 HG3 -0.09 0.05 -0.01 -0.04 2.34 2.24 2pkfB1 GLU 181 H -0.04 0.03 -0.30 -0.55 8.60 7.74 2pkfB1 GLU 181 HA -0.08 0.09 0.43 -0.75 4.29 3.98 2pkfB1 GLU 181 HB2 0.12 0.03 0.12 -0.04 2.09 2.32 2pkfB1 GLU 181 HB3 0.55 0.02 -0.01 -0.04 1.99 2.52 2pkfB1 GLU 181 HG2 -0.27 0.06 0.01 -0.04 2.34 2.11 2pkfB1 GLU 181 HG3 -0.06 -0.05 0.03 -0.04 2.34 2.22 2pkfB1 ILE 182 H 0.00 0.58 -0.20 -0.55 8.25 8.08 2pkfB1 ILE 182 HA 0.11 -0.00 0.37 -0.75 4.18 3.91 2pkfB1 ILE 182 HB -0.07 0.11 0.09 -0.04 1.89 1.97 2pkfB1 ILE 182 HG12 0.04 -0.11 -0.06 -0.04 1.49 1.32 2pkfB1 ILE 182 HG13 0.03 -0.00 -0.14 -0.04 1.21 1.06 2pkfB1 ILE 182 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.82 2pkfB1 ILE 182 HD13 -0.02 0.03 -0.13 -0.04 0.88 0.71 2pkfB1 ARG 183 H -0.19 0.62 -0.08 -0.55 8.46 8.25 2pkfB1 ARG 183 HA -0.18 -0.00 0.40 -0.75 4.34 3.80 2pkfB1 ARG 183 HB2 -0.22 0.09 0.15 -0.04 1.90 1.88 2pkfB1 ARG 183 HB3 -0.16 -0.02 0.03 -0.04 1.80 1.61 2pkfB1 ARG 183 HG2 -2.32 -0.08 0.05 -0.04 1.67 -0.72 2pkfB1 ARG 183 HG3 -0.72 0.20 0.10 -0.04 1.67 1.21 2pkfB1 ARG 183 HD2 -0.51 -0.04 0.00 -0.04 3.22 2.63 2pkfB1 ARG 183 HD3 -1.04 0.14 0.02 -0.04 3.22 2.30 2pkfB1 ARG 184 H 0.04 0.33 -0.39 -0.55 8.46 7.90 2pkfB1 ARG 184 HA 0.12 0.05 0.36 -0.75 4.34 4.12 2pkfB1 ARG 184 HB2 0.07 0.10 0.11 -0.04 1.90 2.14 2pkfB1 ARG 184 HB3 0.07 -0.03 0.07 -0.04 1.80 1.86 2pkfB1 ARG 184 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 2pkfB1 ARG 184 HG3 -0.04 0.20 0.09 -0.04 1.67 1.87 2pkfB1 ARG 184 HD2 -0.11 -0.01 0.01 -0.04 3.22 3.06 2pkfB1 ARG 184 HD3 -0.13 -0.05 -0.03 -0.04 3.22 2.98 2pkfB1 LEU 185 H 0.20 0.37 -0.40 -0.55 8.37 8.00 2pkfB1 LEU 185 HA 0.16 0.11 0.66 -0.75 4.35 4.52 2pkfB1 LEU 185 HB2 0.17 0.12 0.10 -0.04 1.64 1.99 2pkfB1 LEU 185 HB3 0.15 -0.10 0.06 -0.04 1.64 1.71 2pkfB1 LEU 185 HG 0.27 0.19 -0.04 -0.04 1.64 2.01 2pkfB1 LEU 185 HD13 -0.04 -0.05 -0.08 -0.04 0.93 0.72 2pkfB1 LEU 185 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.57 2pkfB1 VAL 186 H 0.31 0.33 -0.19 -0.55 8.24 8.14 2pkfB1 VAL 186 HA 0.30 0.06 0.53 -0.75 4.13 4.27 2pkfB1 VAL 186 HB 0.61 0.08 0.12 -0.04 2.12 2.90 2pkfB1 VAL 186 HG13 0.19 -0.03 -0.14 -0.04 0.97 0.95 2pkfB1 VAL 186 HG23 0.33 0.00 -0.07 -0.04 0.95 1.17 2pkfB1 ASN 187 H 0.32 0.28 0.04 -0.55 8.53 8.63 2pkfB1 ASN 187 HA 0.10 -0.01 0.23 -0.75 4.76 4.33 2pkfB1 ASN 187 HB2 0.27 -0.03 0.12 -0.04 2.88 3.20 2pkfB1 ASN 187 HB3 0.21 0.01 0.11 -0.04 2.79 3.08 2pkfB1 ASN 187 HD21 0.08 -0.02 -0.05 -0.04 7.03 7.01 2pkfB1 ASN 187 HD22 0.12 -0.02 -0.04 -0.04 7.74 7.76 2pkfB1 GLY 188 H 0.02 0.42 0.36 -0.55 8.43 8.68 2pkfB1 GLY 188 HA2 -0.02 0.02 0.40 -0.51 4.01 3.90 2pkfB1 GLY 188 HA3 0.12 0.02 0.49 -0.51 4.01 4.13 2pkfB1 ALA 189 H -0.08 0.44 -0.02 -0.55 8.40 8.19 2pkfB1 ALA 189 HA -1.44 0.04 0.58 -0.75 4.34 2.76 2pkfB1 ALA 189 HB3 -0.13 0.00 0.14 -0.04 1.41 1.38 2pkfB1 ALA 190 H -0.50 0.40 0.46 -0.55 8.40 8.21 2pkfB1 ALA 190 HA -0.30 0.07 0.73 -0.75 4.34 4.08 2pkfB1 ALA 190 HB3 -0.21 0.01 0.11 -0.04 1.41 1.28 2pkfB1 TYR 191 H -0.06 0.32 0.23 -0.55 8.29 8.23 2pkfB1 TYR 191 HA -0.20 0.29 0.77 -0.75 4.56 4.67 2pkfB1 TYR 191 HB2 0.06 -0.13 0.02 -0.04 3.06 2.98 2pkfB1 TYR 191 HB3 -0.66 -0.01 -0.09 -0.04 2.98 2.17 2pkfB1 TYR 191 HD2 -0.02 -0.05 -0.16 -0.04 7.15 6.88 2pkfB1 TYR 191 HE2 0.17 0.01 -0.13 -0.04 6.85 6.85 2pkfB1 LEU 192 H -0.16 0.63 0.34 -0.55 8.37 8.62 2pkfB1 LEU 192 HA 0.08 0.26 0.90 -0.75 4.35 4.84 2pkfB1 LEU 192 HB2 0.05 0.07 0.09 -0.04 1.64 1.81 2pkfB1 LEU 192 HB3 -0.06 -0.04 0.21 -0.04 1.64 1.70 2pkfB1 LEU 192 HG 0.08 -0.06 -0.40 -0.04 1.64 1.21 2pkfB1 LEU 192 HD13 0.20 0.04 -0.02 -0.04 0.93 1.11 2pkfB1 LEU 192 HD23 0.28 -0.02 -0.09 -0.04 0.89 1.02 2pkfB1 PHE 193 H 0.26 0.68 0.27 -0.55 8.34 9.00 2pkfB1 PHE 193 HA -0.02 0.35 1.10 -0.75 4.62 5.29 2pkfB1 PHE 193 HB2 0.05 -0.04 0.15 -0.04 3.15 3.26 2pkfB1 PHE 193 HB3 0.02 -0.08 -0.00 -0.04 3.06 2.97 2pkfB1 PHE 193 HD2 0.03 0.02 -0.12 -0.04 7.28 7.16 2pkfB1 PHE 193 HE2 -0.22 0.01 -0.12 -0.04 7.38 7.01 2pkfB1 PHE 193 HZ -0.19 0.06 -0.12 -0.04 7.32 7.03 2pkfB1 THR 194 H 0.07 0.69 0.42 -0.55 8.28 8.91 2pkfB1 THR 194 HA 0.14 -0.02 0.37 -0.75 4.39 4.12 2pkfB1 THR 194 HB 0.17 -0.20 0.12 -0.04 4.32 4.37 2pkfB1 THR 194 HG23 0.21 0.02 -0.25 -0.04 1.22 1.16 2pkfB1 ASN 195 H 0.10 0.02 0.15 -0.55 8.53 8.26 2pkfB1 ASN 195 HA 0.02 0.28 1.00 -0.75 4.76 5.30 2pkfB1 ASN 195 HB2 0.05 0.03 0.20 -0.04 2.88 3.11 2pkfB1 ASN 195 HB3 0.03 0.03 0.13 -0.04 2.79 2.94 2pkfB1 ASN 195 HD21 0.10 0.05 0.01 -0.04 7.03 7.14 2pkfB1 ASN 195 HD22 0.05 0.05 0.03 -0.04 7.74 7.83 2pkfB1 ASP 196 H 0.08 0.28 0.22 -0.55 8.40 8.43 2pkfB1 ASP 196 HA 0.19 0.13 0.36 -0.75 4.63 4.55 2pkfB1 ASP 196 HB2 0.13 0.03 0.01 -0.04 2.71 2.84 2pkfB1 ASP 196 HB3 0.08 0.12 0.03 -0.04 2.70 2.89 2pkfB1 TYR 197 H 0.22 0.08 -0.05 -0.55 8.29 7.99 2pkfB1 TYR 197 HA 0.05 0.15 0.45 -0.75 4.56 4.45 2pkfB1 TYR 197 HB2 0.03 0.07 0.08 -0.04 3.06 3.19 2pkfB1 TYR 197 HB3 0.03 -0.10 0.07 -0.04 2.98 2.94 2pkfB1 TYR 197 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.02 2pkfB1 TYR 197 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 2pkfB1 GLU 198 H 0.19 0.00 -0.32 -0.55 8.60 7.93 2pkfB1 GLU 198 HA -0.06 0.10 0.31 -0.75 4.29 3.88 2pkfB1 GLU 198 HB2 0.15 -0.04 0.12 -0.04 2.09 2.28 2pkfB1 GLU 198 HB3 0.12 0.10 0.01 -0.04 1.99 2.18 2pkfB1 GLU 198 HG2 0.13 0.14 -0.03 -0.04 2.34 2.54 2pkfB1 GLU 198 HG3 0.24 -0.05 -0.03 -0.04 2.34 2.46 2pkfB1 TRP 199 H 0.27 0.39 -0.28 -0.55 7.97 7.80 2pkfB1 TRP 199 HA 0.01 0.06 0.46 -0.75 4.62 4.40 2pkfB1 TRP 199 HB2 0.01 0.02 -0.01 -0.04 3.23 3.21 2pkfB1 TRP 199 HB3 0.00 0.07 0.11 -0.04 3.23 3.38 2pkfB1 TRP 199 HD1 0.00 0.01 -0.10 -0.04 7.22 7.09 2pkfB1 TRP 199 HE1 0.00 -0.00 -0.10 -0.04 10.20 10.06 2pkfB1 TRP 199 HE3 0.03 -0.02 -0.06 -0.04 7.59 7.51 2pkfB1 TRP 199 HZ2 -0.00 -0.05 -0.06 -0.04 7.44 7.30 2pkfB1 TRP 199 HZ3 0.04 0.04 -0.10 -0.04 7.13 7.07 2pkfB1 TRP 199 HH2 -0.01 0.03 -0.06 -0.04 7.19 7.11 2pkfB1 ASP 200 H 0.03 0.49 -0.12 -0.55 8.40 8.24 2pkfB1 ASP 200 HA -0.37 0.04 0.37 -0.75 4.63 3.91 2pkfB1 ASP 200 HB2 -0.11 0.08 0.15 -0.04 2.71 2.80 2pkfB1 ASP 200 HB3 -0.13 -0.01 -0.00 -0.04 2.70 2.52 2pkfB1 LEU 201 H -0.25 0.46 -0.21 -0.55 8.37 7.82 2pkfB1 LEU 201 HA -0.21 0.03 0.41 -0.75 4.35 3.82 2pkfB1 LEU 201 HB2 -0.51 0.08 0.08 -0.04 1.64 1.25 2pkfB1 LEU 201 HB3 -0.18 0.06 0.08 -0.04 1.64 1.55 2pkfB1 LEU 201 HG -0.11 0.06 -0.19 -0.04 1.64 1.35 2pkfB1 LEU 201 HD13 -0.17 -0.00 -0.01 -0.04 0.93 0.71 2pkfB1 LEU 201 HD23 -0.13 -0.03 -0.17 -0.04 0.89 0.53 2pkfB1 LEU 202 H -0.11 0.66 -0.14 -0.55 8.37 8.23 2pkfB1 LEU 202 HA -0.06 -0.02 0.37 -0.75 4.35 3.89 2pkfB1 LEU 202 HB2 0.07 0.02 0.11 -0.04 1.64 1.80 2pkfB1 LEU 202 HB3 -0.08 0.11 0.13 -0.04 1.64 1.77 2pkfB1 LEU 202 HG 0.10 -0.05 -0.03 -0.04 1.64 1.63 2pkfB1 LEU 202 HD13 0.29 -0.01 -0.08 -0.04 0.93 1.09 2pkfB1 LEU 202 HD23 0.18 -0.00 -0.29 -0.04 0.89 0.73 2pkfB1 LEU 203 H -0.43 0.50 -0.23 -0.55 8.37 7.65 2pkfB1 LEU 203 HA -0.17 0.01 0.35 -0.75 4.35 3.79 2pkfB1 LEU 203 HB2 -0.41 0.08 0.12 -0.04 1.64 1.39 2pkfB1 LEU 203 HB3 -0.26 0.05 -0.02 -0.04 1.64 1.38 2pkfB1 LEU 203 HG -1.50 0.15 -0.02 -0.04 1.64 0.23 2pkfB1 LEU 203 HD13 -0.61 -0.04 -0.07 -0.04 0.93 0.17 2pkfB1 LEU 203 HD23 -0.44 -0.03 -0.30 -0.04 0.89 0.08 2pkfB1 SER 204 H -0.19 0.51 -0.11 -0.55 8.46 8.11 2pkfB1 SER 204 HA -0.10 0.03 0.36 -0.75 4.49 4.03 2pkfB1 SER 204 HB2 -0.12 0.00 0.10 -0.04 3.95 3.89 2pkfB1 SER 204 HB3 -0.12 0.04 0.14 -0.04 3.93 3.95 2pkfB1 LYS 205 H -0.12 0.61 -0.10 -0.55 8.42 8.25 2pkfB1 LYS 205 HA -0.09 0.04 0.46 -0.75 4.32 3.98 2pkfB1 LYS 205 HB2 -0.09 0.05 0.08 -0.04 1.87 1.86 2pkfB1 LYS 205 HB3 -0.08 -0.13 -0.01 -0.04 1.79 1.52 2pkfB1 LYS 205 HG2 -0.07 -0.06 -0.01 -0.04 1.46 1.28 2pkfB1 LYS 205 HG3 -0.09 0.13 0.06 -0.04 1.46 1.51 2pkfB1 LYS 205 HD2 -0.06 -0.10 -0.07 -0.04 1.69 1.43 2pkfB1 LYS 205 HD3 -0.05 0.00 -0.09 -0.04 1.68 1.50 2pkfB1 LYS 205 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.94 2pkfB1 LYS 205 HE3 -0.04 -0.14 -0.01 -0.04 2.99 2.76 2pkfB1 THR 206 H -0.16 0.60 -0.03 -0.55 8.28 8.15 2pkfB1 THR 206 HA -0.35 -0.03 0.51 -0.75 4.39 3.77 2pkfB1 THR 206 HB -1.15 -0.04 0.05 -0.04 4.32 3.13 2pkfB1 THR 206 HG23 -0.26 0.03 0.03 -0.04 1.22 0.98 2pkfB1 GLY 207 H -0.13 0.37 -0.41 -0.55 8.43 7.71 2pkfB1 GLY 207 HA2 -0.07 0.05 0.27 -0.51 4.01 3.76 2pkfB1 GLY 207 HA3 -0.11 0.04 0.53 -0.51 4.01 3.96 2pkfB1 TRP 208 H 0.01 0.02 -0.35 -0.55 7.97 7.10 2pkfB1 TRP 208 HA -0.03 0.06 0.56 -0.75 4.62 4.45 2pkfB1 TRP 208 HB2 -0.07 -0.02 -0.03 -0.04 3.23 3.07 2pkfB1 TRP 208 HB3 -0.03 0.08 -0.12 -0.04 3.23 3.12 2pkfB1 TRP 208 HD1 -0.01 -0.01 -0.07 -0.04 7.22 7.10 2pkfB1 TRP 208 HE1 0.01 0.01 -0.05 -0.04 10.20 10.12 2pkfB1 TRP 208 HE3 0.01 -0.04 -0.12 -0.04 7.59 7.40 2pkfB1 TRP 208 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 2pkfB1 TRP 208 HZ3 0.07 -0.01 -0.07 -0.04 7.13 7.08 2pkfB1 TRP 208 HH2 0.06 0.12 0.10 -0.04 7.19 7.43 2pkfB1 SER 209 H 0.15 0.09 0.15 -0.55 8.46 8.30 2pkfB1 SER 209 HA 0.02 0.22 0.72 -0.75 4.49 4.70 2pkfB1 SER 209 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 2pkfB1 SER 209 HB3 0.04 0.15 0.11 -0.04 3.93 4.19 2pkfB1 GLU 210 H 0.05 0.20 0.10 -0.55 8.60 8.40 2pkfB1 GLU 210 HA 0.25 0.12 0.40 -0.75 4.29 4.30 2pkfB1 GLU 210 HB2 0.31 0.04 0.07 -0.04 2.09 2.47 2pkfB1 GLU 210 HB3 0.14 -0.01 0.08 -0.04 1.99 2.16 2pkfB1 GLU 210 HG2 0.14 0.03 -0.30 -0.04 2.34 2.17 2pkfB1 GLU 210 HG3 0.44 -0.01 -0.02 -0.04 2.34 2.71 2pkfB1 ALA 211 H 0.04 0.08 -0.16 -0.55 8.40 7.80 2pkfB1 ALA 211 HA -0.00 0.14 0.32 -0.75 4.34 4.04 2pkfB1 ALA 211 HB3 -0.00 0.03 0.02 -0.04 1.41 1.41 2pkfB1 ASP 212 H -0.04 -0.02 -0.36 -0.55 8.40 7.44 2pkfB1 ASP 212 HA -0.19 0.09 0.38 -0.75 4.63 4.16 2pkfB1 ASP 212 HB2 -0.13 0.12 0.11 -0.04 2.71 2.77 2pkfB1 ASP 212 HB3 -0.63 0.07 -0.02 -0.04 2.70 2.08 2pkfB1 VAL 213 H -0.14 0.36 -0.31 -0.55 8.24 7.60 2pkfB1 VAL 213 HA -0.63 0.07 0.40 -0.75 4.13 3.21 2pkfB1 VAL 213 HB 0.24 0.11 0.08 -0.04 2.12 2.52 2pkfB1 VAL 213 HG13 0.24 -0.01 -0.19 -0.04 0.97 0.97 2pkfB1 VAL 213 HG23 0.14 0.02 -0.12 -0.04 0.95 0.96 2pkfB1 MET 214 H -0.05 0.49 -0.09 -0.55 8.47 8.28 2pkfB1 MET 214 HA -0.08 0.03 0.25 -0.75 4.52 3.96 2pkfB1 MET 214 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 2pkfB1 MET 214 HB3 -0.05 0.02 -0.01 -0.04 2.03 1.94 2pkfB1 MET 214 HG2 0.05 0.17 -0.06 -0.04 2.63 2.75 2pkfB1 MET 214 HG3 -0.02 -0.03 -0.15 -0.04 2.56 2.32 2pkfB1 MET 214 HE3 -0.10 0.03 -0.32 -0.04 2.10 1.67 2pkfB1 ALA 215 H -0.14 0.32 -0.44 -0.55 8.40 7.59 2pkfB1 ALA 215 HA -0.09 0.08 0.53 -0.75 4.34 4.11 2pkfB1 ALA 215 HB3 -0.11 0.00 0.08 -0.04 1.41 1.34 2pkfB1 GLN 216 H -0.18 0.40 -0.48 -0.55 8.47 7.66 2pkfB1 GLN 216 HA -0.10 0.17 0.88 -0.75 4.36 4.55 2pkfB1 GLN 216 HB2 -0.32 0.14 0.05 -0.04 2.15 1.98 2pkfB1 GLN 216 HB3 -0.13 -0.22 0.08 -0.04 2.02 1.71 2pkfB1 GLN 216 HG2 -0.14 -0.01 -0.05 -0.04 2.40 2.16 2pkfB1 GLN 216 HG3 -0.32 0.11 -0.12 -0.04 2.39 2.02 2pkfB1 GLN 216 HE21 -2.11 -0.10 -0.08 -0.04 6.97 4.64 2pkfB1 GLN 216 HE22 -1.27 0.33 -0.10 -0.04 7.69 6.61 2pkfB1 ILE 217 H -0.12 0.23 -0.02 -0.55 8.25 7.79 2pkfB1 ILE 217 HA -0.13 0.36 0.94 -0.75 4.18 4.59 2pkfB1 ILE 217 HB -0.12 -0.06 -0.07 -0.04 1.89 1.59 2pkfB1 ILE 217 HG12 -0.09 0.15 -0.15 -0.04 1.49 1.36 2pkfB1 ILE 217 HG13 -0.12 -0.00 -0.47 -0.04 1.21 0.57 2pkfB1 ILE 217 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 2pkfB1 ILE 217 HD13 -0.08 -0.01 -0.27 -0.04 0.88 0.48 2pkfB1 ASP 218 H -0.20 0.44 0.17 -0.55 8.40 8.26 2pkfB1 ASP 218 HA -0.14 0.13 0.74 -0.75 4.63 4.61 2pkfB1 ASP 218 HB2 -0.31 0.26 0.30 -0.04 2.71 2.92 2pkfB1 ASP 218 HB3 -0.20 -0.09 0.16 -0.04 2.70 2.52 2pkfB1 LEU 219 H -0.20 0.14 -0.06 -0.55 8.37 7.70 2pkfB1 LEU 219 HA -0.13 0.19 0.63 -0.75 4.35 4.29 2pkfB1 LEU 219 HB2 -0.15 0.12 -0.14 -0.04 1.64 1.42 2pkfB1 LEU 219 HB3 -0.16 -0.03 0.05 -0.04 1.64 1.46 2pkfB1 LEU 219 HG -0.08 0.03 -0.25 -0.04 1.64 1.30 2pkfB1 LEU 219 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.75 2pkfB1 LEU 219 HD23 0.27 -0.03 -0.12 -0.04 0.89 0.97 2pkfB1 ARG 220 H -0.17 0.67 0.28 -0.55 8.46 8.69 2pkfB1 ARG 220 HA -0.25 0.16 0.99 -0.75 4.34 4.49 2pkfB1 ARG 220 HB2 -0.32 0.02 -0.00 -0.04 1.90 1.56 2pkfB1 ARG 220 HB3 -0.31 -0.00 0.13 -0.04 1.80 1.58 2pkfB1 ARG 220 HG2 -0.54 -0.06 -0.36 -0.04 1.67 0.68 2pkfB1 ARG 220 HG3 -0.55 0.06 -0.12 -0.04 1.67 1.03 2pkfB1 ARG 220 HD2 -2.35 -0.05 -0.14 -0.04 3.22 0.63 2pkfB1 ARG 220 HD3 -1.41 0.02 -0.10 -0.04 3.22 1.69 2pkfB1 VAL 221 H -0.34 0.83 0.35 -0.55 8.24 8.53 2pkfB1 VAL 221 HA -0.25 0.30 1.05 -0.75 4.13 4.47 2pkfB1 VAL 221 HB -0.61 -0.04 0.17 -0.04 2.12 1.60 2pkfB1 VAL 221 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.68 2pkfB1 VAL 221 HG23 -0.51 0.01 -0.19 -0.04 0.95 0.21 2pkfB1 THR 222 H -0.22 0.75 0.25 -0.55 8.28 8.52 2pkfB1 THR 222 HA -0.12 0.30 1.06 -0.75 4.39 4.88 2pkfB1 THR 222 HB -0.24 -0.04 0.08 -0.04 4.32 4.08 2pkfB1 THR 222 HG23 -0.07 0.01 -0.32 -0.04 1.22 0.80 2pkfB1 THR 223 H -0.09 0.49 0.38 -0.55 8.28 8.50 2pkfB1 THR 223 HA -0.26 0.25 0.84 -0.75 4.39 4.47 2pkfB1 THR 223 HB -0.24 0.02 0.16 -0.04 4.32 4.22 2pkfB1 THR 223 HG23 -0.46 0.04 -0.02 -0.04 1.22 0.73 2pkfB1 LEU 224 H -0.12 0.79 0.28 -0.55 8.37 8.77 2pkfB1 LEU 224 HA 0.00 0.02 0.75 -0.75 4.35 4.37 2pkfB1 LEU 224 HB2 0.02 0.04 -0.46 -0.04 1.64 1.19 2pkfB1 LEU 224 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 2pkfB1 LEU 224 HG -0.04 0.08 -0.36 -0.04 1.64 1.28 2pkfB1 LEU 224 HD13 0.14 0.02 -0.33 -0.04 0.93 0.72 2pkfB1 LEU 224 HD23 0.01 0.00 -0.24 -0.04 0.89 0.62 2pkfB1 GLY 225 H -0.05 0.04 -0.03 -0.55 8.43 7.85 2pkfB1 GLY 225 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 2pkfB1 GLY 225 HA3 -0.01 0.11 0.46 -0.51 4.01 4.06 2pkfB1 PRO 226 HA -0.00 0.08 0.33 -0.51 4.44 4.35 2pkfB1 PRO 226 HB2 0.01 0.07 0.04 -0.04 2.28 2.35 2pkfB1 PRO 226 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2pkfB1 PRO 226 HG2 0.01 0.08 0.07 -0.04 2.03 2.14 2pkfB1 PRO 226 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2pkfB1 PRO 226 HD2 0.00 0.14 0.29 -0.04 3.68 4.07 2pkfB1 PRO 226 HD3 -0.00 0.07 0.21 -0.04 3.65 3.89 2pkfB1 LYS 227 H 0.02 0.42 -0.46 -0.55 8.42 7.84 2pkfB1 LYS 227 HA 0.07 0.15 0.63 -0.75 4.32 4.41 2pkfB1 LYS 227 HB2 0.05 0.10 0.02 -0.04 1.87 2.00 2pkfB1 LYS 227 HB3 0.10 -0.02 0.07 -0.04 1.79 1.90 2pkfB1 LYS 227 HG2 0.03 0.03 -0.07 -0.04 1.46 1.41 2pkfB1 LYS 227 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 2pkfB1 LYS 227 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 2pkfB1 LYS 227 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2pkfB1 LYS 227 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2pkfB1 LYS 227 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2pkfB1 GLY 228 H -0.02 0.41 -0.39 -0.55 8.43 7.88 2pkfB1 GLY 228 HA2 -0.08 0.00 0.17 -0.51 4.01 3.60 2pkfB1 GLY 228 HA3 -0.13 0.26 0.63 -0.51 4.01 4.26 2pkfB1 VAL 229 H -0.39 0.60 0.30 -0.55 8.24 8.20 2pkfB1 VAL 229 HA -0.20 0.13 0.87 -0.75 4.13 4.18 2pkfB1 VAL 229 HB -0.54 -0.04 -0.26 -0.04 2.12 1.25 2pkfB1 VAL 229 HG13 -0.04 0.04 -0.07 -0.04 0.97 0.85 2pkfB1 VAL 229 HG23 -0.32 0.00 -0.26 -0.04 0.95 0.33 2pkfB1 ASP 230 H -0.13 0.61 0.29 -0.55 8.40 8.62 2pkfB1 ASP 230 HA -0.01 0.25 0.99 -0.75 4.63 5.10 2pkfB1 ASP 230 HB2 -0.11 -0.04 0.12 -0.04 2.71 2.63 2pkfB1 ASP 230 HB3 -0.08 0.02 -0.10 -0.04 2.70 2.50 2pkfB1 LEU 231 H -0.05 0.72 0.32 -0.55 8.37 8.82 2pkfB1 LEU 231 HA -0.14 0.34 1.05 -0.75 4.35 4.84 2pkfB1 LEU 231 HB2 -0.00 -0.12 0.14 -0.04 1.64 1.61 2pkfB1 LEU 231 HB3 -0.01 0.05 0.04 -0.04 1.64 1.67 2pkfB1 LEU 231 HG -0.03 0.07 -0.16 -0.04 1.64 1.48 2pkfB1 LEU 231 HD13 0.13 -0.02 -0.17 -0.04 0.93 0.83 2pkfB1 LEU 231 HD23 -0.14 0.03 -0.18 -0.04 0.89 0.56 2pkfB1 VAL 232 H -0.15 0.71 0.31 -0.55 8.24 8.56 2pkfB1 VAL 232 HA -0.07 0.26 1.11 -0.75 4.13 4.67 2pkfB1 VAL 232 HB -0.20 -0.07 0.06 -0.04 2.12 1.88 2pkfB1 VAL 232 HG13 -0.08 0.03 -0.17 -0.04 0.97 0.70 2pkfB1 VAL 232 HG23 -0.14 -0.01 -0.27 -0.04 0.95 0.47 2pkfB1 GLU 233 H -0.05 0.65 0.30 -0.55 8.60 8.96 2pkfB1 GLU 233 HA -0.07 0.30 0.81 -0.75 4.29 4.57 2pkfB1 GLU 233 HB2 -0.04 -0.16 0.19 -0.04 2.09 2.04 2pkfB1 GLU 233 HB3 -0.04 0.06 0.16 -0.04 1.99 2.13 2pkfB1 GLU 233 HG2 -0.03 0.11 -0.01 -0.04 2.34 2.37 2pkfB1 GLU 233 HG3 -0.03 -0.01 -0.09 -0.04 2.34 2.18 2pkfB1 PRO 234 HA -0.06 0.04 0.33 -0.51 4.44 4.24 2pkfB1 PRO 234 HB2 -0.06 -0.06 0.04 -0.04 2.28 2.16 2pkfB1 PRO 234 HB3 -0.07 0.22 0.13 -0.04 2.02 2.26 2pkfB1 PRO 234 HG2 -0.08 0.02 0.18 -0.04 2.03 2.11 2pkfB1 PRO 234 HG3 -0.09 0.27 0.14 -0.04 2.03 2.31 2pkfB1 PRO 234 HD2 -0.07 0.00 0.27 -0.04 3.68 3.84 2pkfB1 PRO 234 HD3 -0.09 0.34 0.25 -0.04 3.65 4.12 2pkfB1 ASP 235 H -0.04 0.04 -0.35 -0.55 8.40 7.50 2pkfB1 ASP 235 HA -0.03 0.17 0.56 -0.75 4.63 4.58 2pkfB1 ASP 235 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 2pkfB1 ASP 235 HB3 -0.03 0.04 0.06 -0.04 2.70 2.74 2pkfB1 GLY 236 H -0.03 0.48 -0.18 -0.55 8.43 8.15 2pkfB1 GLY 236 HA2 -0.02 0.02 0.21 -0.51 4.01 3.71 2pkfB1 GLY 236 HA3 -0.02 0.18 0.78 -0.51 4.01 4.44 2pkfB1 THR 237 H -0.02 -0.01 -0.09 -0.55 8.28 7.61 2pkfB1 THR 237 HA -0.01 0.11 0.69 -0.75 4.39 4.42 2pkfB1 THR 237 HB -0.02 -0.07 0.11 -0.04 4.32 4.30 2pkfB1 THR 237 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 2pkfB1 THR 238 H -0.01 0.22 0.24 -0.55 8.28 8.18 2pkfB1 THR 238 HA -0.03 0.35 1.13 -0.75 4.39 5.09 2pkfB1 THR 238 HB -0.01 -0.02 -0.03 -0.04 4.32 4.22 2pkfB1 THR 238 HG23 -0.03 0.04 -0.19 -0.04 1.22 1.00 2pkfB1 ILE 239 H -0.01 0.74 0.35 -0.55 8.25 8.78 2pkfB1 ILE 239 HA 0.03 0.16 0.95 -0.75 4.18 4.57 2pkfB1 ILE 239 HB 0.02 -0.01 0.10 -0.04 1.89 1.95 2pkfB1 ILE 239 HG12 0.02 0.07 -0.05 -0.04 1.49 1.48 2pkfB1 ILE 239 HG13 0.01 -0.03 -0.43 -0.04 1.21 0.72 2pkfB1 ILE 239 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 2pkfB1 ILE 239 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.78 2pkfB1 HIS 240 H 0.10 0.22 0.15 -0.55 8.41 8.35 2pkfB1 HIS 240 HA -0.02 0.36 1.17 -0.75 4.63 5.39 2pkfB1 HIS 240 HB2 -0.02 -0.05 -0.01 -0.04 3.26 3.15 2pkfB1 HIS 240 HB3 0.00 -0.02 0.13 -0.04 3.20 3.26 2pkfB1 HIS 240 HD2 -0.03 -0.09 -0.20 -0.04 6.97 6.60 2pkfB1 HIS 240 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.59 2pkfB1 VAL 241 H -0.40 0.53 0.27 -0.55 8.24 8.10 2pkfB1 VAL 241 HA -0.06 0.13 0.91 -0.75 4.13 4.36 2pkfB1 VAL 241 HB -0.07 -0.05 0.02 -0.04 2.12 1.98 2pkfB1 VAL 241 HG13 -0.09 0.06 -0.22 -0.04 0.97 0.68 2pkfB1 VAL 241 HG23 -0.06 -0.00 -0.20 -0.04 0.95 0.65 2pkfB1 GLY 242 H 0.08 0.13 0.10 -0.55 8.43 8.20 2pkfB1 GLY 242 HA2 -0.00 0.09 0.41 -0.51 4.01 4.00 2pkfB1 GLY 242 HA3 0.10 0.08 0.28 -0.51 4.01 3.96 2pkfB1 VAL 243 H 0.04 0.12 0.01 -0.55 8.24 7.86 2pkfB1 VAL 243 HA 0.08 0.05 0.39 -0.75 4.13 3.89 2pkfB1 VAL 243 HB 0.02 0.06 0.03 -0.04 2.12 2.19 2pkfB1 VAL 243 HG13 -0.00 -0.04 -0.03 -0.04 0.97 0.86 2pkfB1 VAL 243 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2pkfB1 VAL 244 H 0.07 0.11 0.06 -0.55 8.24 7.94 2pkfB1 VAL 244 HA -0.13 0.18 0.70 -0.75 4.13 4.12 2pkfB1 VAL 244 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 2pkfB1 VAL 244 HG13 -0.05 0.03 -0.14 -0.04 0.97 0.77 2pkfB1 VAL 244 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.79 2pkfB1 PRO 245 HA -0.02 -0.03 0.32 -0.51 4.44 4.20 2pkfB1 PRO 245 HB2 -0.03 0.02 -0.04 -0.04 2.28 2.19 2pkfB1 PRO 245 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 2pkfB1 PRO 245 HG2 -0.06 0.03 0.03 -0.04 2.03 1.99 2pkfB1 PRO 245 HG3 -0.05 0.05 0.05 -0.04 2.03 2.03 2pkfB1 PRO 245 HD2 -0.11 0.07 0.13 -0.04 3.68 3.73 2pkfB1 PRO 245 HD3 -0.12 0.28 0.21 -0.04 3.65 3.98 2pkfB1 GLU 246 H -0.01 0.05 0.15 -0.55 8.60 8.25 2pkfB1 GLU 246 HA -0.01 0.16 0.68 -0.75 4.29 4.37 2pkfB1 GLU 246 HB2 -0.00 0.07 0.11 -0.04 2.09 2.23 2pkfB1 GLU 246 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 2pkfB1 GLU 246 HG2 -0.00 -0.03 -0.47 -0.04 2.34 1.80 2pkfB1 GLU 246 HG3 -0.00 0.05 -0.39 -0.04 2.34 1.95 2pkfB1 THR 247 H 0.00 0.16 0.16 -0.55 8.28 8.06 2pkfB1 THR 247 HA -0.00 0.19 0.82 -0.75 4.39 4.65 2pkfB1 THR 247 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 2pkfB1 THR 247 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.14 2pkfB1 SER 248 H 0.00 0.17 0.04 -0.55 8.46 8.13 2pkfB1 SER 248 HA 0.00 0.09 0.35 -0.75 4.49 4.18 2pkfB1 SER 248 HB2 0.01 0.01 0.01 -0.04 3.95 3.93 2pkfB1 SER 248 HB3 0.01 0.12 -0.14 -0.04 3.93 3.88 2pkfB1 GLN 249 H 0.00 0.19 -0.04 -0.55 8.47 8.08 2pkfB1 GLN 249 HA 0.00 0.18 0.75 -0.75 4.36 4.53 2pkfB1 THR 250 H 0.01 0.40 -0.28 -0.55 8.28 7.85 2pkfB1 THR 250 HA 0.01 -0.01 0.24 -0.75 4.39 3.88 2pkfB1 THR 250 HB 0.02 0.22 -0.11 -0.04 4.32 4.40 2pkfB1 THR 250 HG23 0.02 -0.02 -0.34 -0.04 1.22 0.84 2pkfB1 ASP 251 H 0.00 0.50 -0.06 -0.55 8.40 8.29 2pkfB1 ASP 251 HA 0.00 0.03 0.64 -0.75 4.63 4.55 2pkfB1 ASP 251 HB2 0.01 0.06 -0.18 -0.04 2.71 2.55 2pkfB1 ASP 251 HB3 -0.00 0.48 0.06 -0.04 2.70 3.20 2pkfB1 PRO 252 HA -0.01 0.17 0.50 -0.51 4.44 4.59 2pkfB1 PRO 252 HB2 -0.02 -0.10 0.02 -0.04 2.28 2.15 2pkfB1 PRO 252 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 2pkfB1 PRO 252 HG2 -0.02 -0.03 0.00 -0.04 2.03 1.94 2pkfB1 PRO 252 HG3 -0.01 0.07 0.03 -0.04 2.03 2.07 2pkfB1 PRO 252 HD2 -0.01 0.07 0.17 -0.04 3.68 3.88 2pkfB1 PRO 252 HD3 -0.00 0.23 0.05 -0.04 3.65 3.88 2pkfB1 THR 253 H -0.02 0.11 -0.32 -0.55 8.28 7.50 2pkfB1 THR 253 HA -0.02 -0.08 0.42 -0.75 4.39 3.95 2pkfB1 THR 253 HB -0.03 -0.09 -0.01 -0.04 4.32 4.16 2pkfB1 THR 253 HG23 -0.02 0.01 0.00 -0.04 1.22 1.16 2pkfB1 GLY 254 H -0.00 0.01 0.16 -0.55 8.43 8.06 2pkfB1 GLY 254 HA2 0.02 -0.12 0.31 -0.51 4.01 3.71 2pkfB1 GLY 254 HA3 0.03 0.25 0.34 -0.51 4.01 4.11 2pkfB1 VAL 255 H -0.01 0.39 -0.28 -0.55 8.24 7.79 2pkfB1 VAL 255 HA -0.04 0.19 0.35 -0.75 4.13 3.87 2pkfB1 VAL 255 HB -0.02 -0.02 0.14 -0.04 2.12 2.19 2pkfB1 VAL 255 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 2pkfB1 VAL 255 HG23 -0.03 0.07 -0.09 -0.04 0.95 0.85 2pkfB1 GLY 256 H 0.00 0.07 -0.03 -0.55 8.43 7.92 2pkfB1 GLY 256 HA2 0.03 0.12 0.41 -0.51 4.01 4.06 2pkfB1 GLY 256 HA3 0.01 -0.01 0.25 -0.51 4.01 3.76 2pkfB1 ASP 257 H 0.02 0.00 -0.33 -0.55 8.40 7.55 2pkfB1 ASP 257 HA -0.01 0.04 0.38 -0.75 4.63 4.29 2pkfB1 ASP 257 HB2 0.05 0.22 0.03 -0.04 2.71 2.97 2pkfB1 ASP 257 HB3 0.07 0.06 -0.12 -0.04 2.70 2.67 2pkfB1 ALA 258 H 0.00 0.44 -0.25 -0.55 8.40 8.04 2pkfB1 ALA 258 HA -0.03 0.06 0.36 -0.75 4.34 3.98 2pkfB1 ALA 258 HB3 -0.18 0.05 -0.07 -0.04 1.41 1.17 2pkfB1 PHE 259 H 0.11 0.48 -0.13 -0.55 8.34 8.26 2pkfB1 PHE 259 HA -0.04 0.21 0.44 -0.75 4.62 4.48 2pkfB1 PHE 259 HB2 -0.04 0.02 0.06 -0.04 3.15 3.14 2pkfB1 PHE 259 HB3 -0.05 0.02 0.11 -0.04 3.06 3.09 2pkfB1 PHE 259 HD2 -0.03 0.04 -0.38 -0.04 7.28 6.86 2pkfB1 PHE 259 HE2 -0.12 0.10 -0.11 -0.04 7.38 7.20 2pkfB1 PHE 259 HZ -0.14 0.01 -0.09 -0.04 7.32 7.06 2pkfB1 ARG 260 H 0.04 0.49 -0.19 -0.55 8.46 8.24 2pkfB1 ARG 260 HA -0.23 0.01 0.35 -0.75 4.34 3.72 2pkfB1 ARG 260 HB2 -0.18 0.09 0.12 -0.04 1.90 1.89 2pkfB1 ARG 260 HB3 -0.50 -0.01 -0.07 -0.04 1.80 1.18 2pkfB1 ARG 260 HG2 -1.22 -0.01 -0.04 -0.04 1.67 0.37 2pkfB1 ARG 260 HG3 -0.10 -0.01 0.00 -0.04 1.67 1.52 2pkfB1 ARG 260 HD2 -0.09 0.03 -0.21 -0.04 3.22 2.91 2pkfB1 ARG 260 HD3 -0.24 0.00 -0.07 -0.04 3.22 2.88 2pkfB1 ALA 261 H -0.09 0.53 -0.20 -0.55 8.40 8.09 2pkfB1 ALA 261 HA -0.09 0.01 0.34 -0.75 4.34 3.85 2pkfB1 ALA 261 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 2pkfB1 GLY 262 H -0.16 0.61 -0.13 -0.55 8.43 8.21 2pkfB1 GLY 262 HA2 -0.16 0.08 0.31 -0.51 4.01 3.73 2pkfB1 GLY 262 HA3 -0.18 0.03 0.18 -0.51 4.01 3.54 2pkfB1 PHE 263 H -0.27 0.63 -0.13 -0.55 8.34 8.02 2pkfB1 PHE 263 HA -0.27 0.17 0.35 -0.75 4.62 4.11 2pkfB1 PHE 263 HB2 -0.86 -0.04 0.02 -0.04 3.15 2.24 2pkfB1 PHE 263 HB3 -0.34 0.08 0.11 -0.04 3.06 2.86 2pkfB1 PHE 263 HD2 -0.05 0.00 -0.35 -0.04 7.28 6.85 2pkfB1 PHE 263 HE2 -0.11 0.02 -0.11 -0.04 7.38 7.15 2pkfB1 PHE 263 HZ 0.12 -0.00 -0.11 -0.04 7.32 7.29 2pkfB1 LEU 264 H -0.08 0.61 -0.18 -0.55 8.37 8.18 2pkfB1 LEU 264 HA -0.28 0.01 0.30 -0.75 4.35 3.62 2pkfB1 LEU 264 HB2 -0.10 0.10 0.05 -0.04 1.64 1.65 2pkfB1 LEU 264 HB3 -0.09 -0.01 -0.05 -0.04 1.64 1.45 2pkfB1 LEU 264 HG 0.08 0.02 -0.02 -0.04 1.64 1.69 2pkfB1 LEU 264 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.60 2pkfB1 LEU 264 HD23 -0.29 -0.01 -0.11 -0.04 0.89 0.44 2pkfB1 THR 265 H -0.14 0.55 -0.22 -0.55 8.28 7.92 2pkfB1 THR 265 HA -0.10 0.03 0.47 -0.75 4.39 4.04 2pkfB1 THR 265 HB -0.14 0.05 0.11 -0.04 4.32 4.30 2pkfB1 THR 265 HG23 -0.12 -0.00 -0.12 -0.04 1.22 0.94 2pkfB1 GLY 266 H -0.20 0.50 -0.26 -0.55 8.43 7.93 2pkfB1 GLY 266 HA2 -0.12 0.05 0.32 -0.51 4.01 3.75 2pkfB1 GLY 266 HA3 -0.20 -0.01 0.31 -0.51 4.01 3.60 2pkfB1 ARG 267 H -0.35 0.43 -0.17 -0.55 8.46 7.82 2pkfB1 ARG 267 HA -0.18 0.16 0.27 -0.75 4.34 3.84 2pkfB1 ARG 267 HB2 -0.22 0.05 0.09 -0.04 1.90 1.78 2pkfB1 ARG 267 HB3 -0.07 -0.02 -0.04 -0.04 1.80 1.63 2pkfB1 ARG 267 HG2 -1.02 0.20 -0.01 -0.04 1.67 0.80 2pkfB1 ARG 267 HG3 -0.55 -0.09 -0.10 -0.04 1.67 0.89 2pkfB1 ARG 267 HD2 -0.23 0.24 -0.12 -0.04 3.22 3.06 2pkfB1 ARG 267 HD3 -0.42 -0.13 -0.17 -0.04 3.22 2.45 2pkfB1 SER 268 H -0.11 0.55 -0.19 -0.55 8.46 8.16 2pkfB1 SER 268 HA -0.03 0.01 0.40 -0.75 4.49 4.11 2pkfB1 SER 268 HB2 -0.04 -0.05 0.08 -0.04 3.95 3.90 2pkfB1 SER 268 HB3 -0.06 0.10 0.12 -0.04 3.93 4.05 2pkfB1 ALA 269 H -0.08 0.37 -0.42 -0.55 8.40 7.72 2pkfB1 ALA 269 HA -0.03 0.09 0.61 -0.75 4.34 4.26 2pkfB1 ALA 269 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 2pkfB1 GLY 270 H -0.06 0.40 -0.49 -0.55 8.43 7.74 2pkfB1 GLY 270 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 2pkfB1 GLY 270 HA3 -0.03 0.04 0.47 -0.51 4.01 3.98 2pkfB1 LEU 271 H -0.07 0.50 -0.10 -0.55 8.37 8.15 2pkfB1 LEU 271 HA -0.05 0.03 0.52 -0.75 4.35 4.10 2pkfB1 LEU 271 HB2 -0.11 -0.01 -0.13 -0.04 1.64 1.35 2pkfB1 LEU 271 HB3 -0.07 -0.22 -0.07 -0.04 1.64 1.23 2pkfB1 LEU 271 HG -0.06 0.15 -0.05 -0.04 1.64 1.64 2pkfB1 LEU 271 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 2pkfB1 LEU 271 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 2pkfB1 GLY 272 H -0.04 0.04 0.11 -0.55 8.43 8.00 2pkfB1 GLY 272 HA2 -0.03 0.22 0.46 -0.51 4.01 4.15 2pkfB1 GLY 272 HA3 -0.02 -0.06 0.34 -0.51 4.01 3.76 2pkfB1 LEU 273 H 0.01 0.16 0.11 -0.55 8.37 8.11 2pkfB1 LEU 273 HA 0.10 0.18 0.30 -0.75 4.35 4.18 2pkfB1 LEU 273 HB2 0.05 -0.06 0.11 -0.04 1.64 1.70 2pkfB1 LEU 273 HB3 0.14 0.03 -0.04 -0.04 1.64 1.72 2pkfB1 LEU 273 HG 0.05 0.00 0.05 -0.04 1.64 1.70 2pkfB1 LEU 273 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 2pkfB1 LEU 273 HD23 0.21 0.03 -0.06 -0.04 0.89 1.03 2pkfB1 GLU 274 H 0.02 0.10 -0.06 -0.55 8.60 8.12 2pkfB1 GLU 274 HA 0.01 0.10 0.30 -0.75 4.29 3.94 2pkfB1 GLU 274 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 2pkfB1 GLU 274 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.95 2pkfB1 GLU 274 HG2 -0.08 0.02 -0.33 -0.04 2.34 1.90 2pkfB1 GLU 274 HG3 -0.06 0.03 -0.04 -0.04 2.34 2.23 2pkfB1 ARG 275 H -0.04 0.05 -0.32 -0.55 8.46 7.60 2pkfB1 ARG 275 HA -0.10 0.07 0.33 -0.75 4.34 3.88 2pkfB1 ARG 275 HB2 -0.06 0.00 -0.02 -0.04 1.90 1.79 2pkfB1 ARG 275 HB3 -0.06 0.10 -0.07 -0.04 1.80 1.73 2pkfB1 ARG 275 HG2 -0.05 -0.12 -0.02 -0.04 1.67 1.45 2pkfB1 ARG 275 HG3 -0.06 0.05 -0.01 -0.04 1.67 1.61 2pkfB1 ARG 275 HD2 -0.08 0.10 -0.03 -0.04 3.22 3.18 2pkfB1 ARG 275 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.05 2pkfB1 SER 276 H -0.06 0.52 -0.35 -0.55 8.46 8.02 2pkfB1 SER 276 HA -0.14 0.06 0.44 -0.75 4.49 4.09 2pkfB1 SER 276 HB2 -0.29 0.03 0.05 -0.04 3.95 3.69 2pkfB1 SER 276 HB3 -0.73 0.09 0.08 -0.04 3.93 3.32 2pkfB1 ALA 277 H 0.14 0.58 -0.20 -0.55 8.40 8.38 2pkfB1 ALA 277 HA 0.21 -0.01 0.46 -0.75 4.34 4.24 2pkfB1 ALA 277 HB3 0.18 0.02 0.00 -0.04 1.41 1.57 2pkfB1 GLN 278 H -0.10 0.46 -0.27 -0.55 8.47 8.01 2pkfB1 GLN 278 HA -0.30 0.05 0.47 -0.75 4.36 3.83 2pkfB1 GLN 278 HB2 -0.23 0.11 0.14 -0.04 2.15 2.12 2pkfB1 GLN 278 HB3 -0.44 -0.04 -0.04 -0.04 2.02 1.46 2pkfB1 GLN 278 HG2 -2.02 0.00 -0.03 -0.04 2.40 0.31 2pkfB1 GLN 278 HG3 -0.48 0.06 -0.02 -0.04 2.39 1.91 2pkfB1 GLN 278 HE21 -0.10 -0.03 -0.03 -0.04 6.97 6.77 2pkfB1 GLN 278 HE22 -0.36 0.02 -0.02 -0.04 7.69 7.29 2pkfB1 LEU 279 H -0.05 0.61 -0.12 -0.55 8.37 8.25 2pkfB1 LEU 279 HA 0.06 -0.00 0.43 -0.75 4.35 4.08 2pkfB1 LEU 279 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 2pkfB1 LEU 279 HB3 -0.08 0.16 0.09 -0.04 1.64 1.77 2pkfB1 LEU 279 HG -0.07 -0.10 -0.23 -0.04 1.64 1.19 2pkfB1 LEU 279 HD13 0.09 -0.03 -0.02 -0.04 0.93 0.94 2pkfB1 LEU 279 HD23 -0.08 0.04 -0.03 -0.04 0.89 0.78 2pkfB1 GLY 280 H -0.13 0.64 -0.26 -0.55 8.43 8.14 2pkfB1 GLY 280 HA2 -0.26 -0.06 0.40 -0.51 4.01 3.58 2pkfB1 GLY 280 HA3 -0.76 0.10 0.30 -0.51 4.01 3.14 2pkfB1 SER 281 H 0.12 0.55 -0.40 -0.55 8.46 8.18 2pkfB1 SER 281 HA 0.29 -0.07 0.39 -0.75 4.49 4.35 2pkfB1 SER 281 HB2 0.28 0.18 0.10 -0.04 3.95 4.48 2pkfB1 SER 281 HB3 0.23 -0.22 0.03 -0.04 3.93 3.93 2pkfB1 LEU 282 H 0.13 0.49 -0.23 -0.55 8.37 8.21 2pkfB1 LEU 282 HA 0.08 0.01 0.54 -0.75 4.35 4.24 2pkfB1 LEU 282 HB2 0.15 0.01 0.07 -0.04 1.64 1.83 2pkfB1 LEU 282 HB3 0.15 0.17 0.15 -0.04 1.64 2.07 2pkfB1 LEU 282 HG 0.21 -0.01 -0.30 -0.04 1.64 1.49 2pkfB1 LEU 282 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 2pkfB1 LEU 282 HD23 0.18 -0.00 -0.02 -0.04 0.89 1.01 2pkfB1 VAL 283 H 0.01 0.54 -0.10 -0.55 8.24 8.15 2pkfB1 VAL 283 HA -0.18 0.03 0.33 -0.75 4.13 3.56 2pkfB1 VAL 283 HB -0.16 0.11 0.01 -0.04 2.12 2.03 2pkfB1 VAL 283 HG13 -0.53 -0.03 -0.05 -0.04 0.97 0.32 2pkfB1 VAL 283 HG23 -0.10 0.07 0.00 -0.04 0.95 0.88 2pkfB1 ALA 284 H -0.00 0.60 -0.32 -0.55 8.40 8.12 2pkfB1 ALA 284 HA -0.08 -0.05 0.37 -0.75 4.34 3.83 2pkfB1 ALA 284 HB3 0.10 0.01 0.08 -0.04 1.41 1.57 2pkfB1 VAL 285 H 0.00 0.52 -0.18 -0.55 8.24 8.03 2pkfB1 VAL 285 HA -0.02 -0.03 0.38 -0.75 4.13 3.71 2pkfB1 VAL 285 HB 0.01 0.06 0.13 -0.04 2.12 2.28 2pkfB1 VAL 285 HG13 0.01 0.06 -0.05 -0.04 0.97 0.94 2pkfB1 VAL 285 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.82 2pkfB1 LEU 286 H -0.07 0.51 -0.22 -0.55 8.37 8.04 2pkfB1 LEU 286 HA 0.03 -0.00 0.43 -0.75 4.35 4.06 2pkfB1 LEU 286 HB2 -0.27 0.17 0.11 -0.04 1.64 1.61 2pkfB1 LEU 286 HB3 0.14 -0.05 -0.01 -0.04 1.64 1.67 2pkfB1 LEU 286 HG 0.06 0.17 0.02 -0.04 1.64 1.85 2pkfB1 LEU 286 HD13 0.37 0.02 -0.04 -0.04 0.93 1.24 2pkfB1 LEU 286 HD23 0.10 -0.03 -0.01 -0.04 0.89 0.91 2pkfB1 VAL 287 H -0.27 0.43 -0.25 -0.55 8.24 7.60 2pkfB1 VAL 287 HA -0.10 0.02 0.43 -0.75 4.13 3.72 2pkfB1 VAL 287 HB -0.21 0.02 0.08 -0.04 2.12 1.97 2pkfB1 VAL 287 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 2pkfB1 VAL 287 HG23 -0.87 0.02 -0.03 -0.04 0.95 0.02 2pkfB1 LEU 288 H -0.06 0.47 -0.06 -0.55 8.37 8.17 2pkfB1 LEU 288 HA -0.02 0.16 0.41 -0.75 4.35 4.15 2pkfB1 LEU 288 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 2pkfB1 LEU 288 HB3 -0.01 0.14 0.19 -0.04 1.64 1.91 2pkfB1 LEU 288 HG -0.00 0.06 -0.03 -0.04 1.64 1.62 2pkfB1 LEU 288 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 2pkfB1 LEU 288 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2pkfB1 GLU 289 H 0.01 0.39 -0.49 -0.55 8.60 7.96 2pkfB1 GLU 289 HA 0.02 -0.08 0.49 -0.75 4.29 3.97 2pkfB1 GLU 289 HB2 0.04 0.15 0.12 -0.04 2.09 2.36 2pkfB1 GLU 289 HB3 0.04 -0.09 0.15 -0.04 1.99 2.05 2pkfB1 GLU 289 HG2 0.01 -0.09 0.12 -0.04 2.34 2.35 2pkfB1 GLU 289 HG3 0.01 0.13 0.08 -0.04 2.34 2.52 2pkfB1 SER 290 H 0.04 0.56 -0.53 -0.55 8.46 7.98 2pkfB1 SER 290 HA 0.07 0.06 0.82 -0.75 4.49 4.68 2pkfB1 SER 290 HB2 0.19 0.01 -0.15 -0.04 3.95 3.95 2pkfB1 SER 290 HB3 0.16 0.10 -0.03 -0.04 3.93 4.11 2pkfB1 THR 291 H 0.04 0.10 0.08 -0.55 8.28 7.96 2pkfB1 THR 291 HA -0.02 0.14 0.75 -0.75 4.39 4.51 2pkfB1 THR 291 HB 0.05 -0.07 -0.00 -0.04 4.32 4.26 2pkfB1 THR 291 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 2pkfB1 GLY 292 H -0.22 0.06 0.09 -0.55 8.43 7.81 2pkfB1 GLY 292 HA2 -0.68 -0.06 0.28 -0.51 4.01 3.04 2pkfB1 GLY 292 HA3 -0.71 0.09 0.67 -0.51 4.01 3.55 2pkfB1 THR 293 H -0.13 0.03 0.13 -0.55 8.28 7.76 2pkfB1 THR 293 HA 0.07 0.40 0.79 -0.75 4.39 4.91 2pkfB1 THR 293 HB 0.09 -0.01 -0.00 -0.04 4.32 4.35 2pkfB1 THR 293 HG23 -0.00 -0.01 -0.42 -0.04 1.22 0.74 2pkfB1 GLN 294 H -0.06 -0.04 0.11 -0.55 8.47 7.94 2pkfB1 GLN 294 HA -0.14 0.27 0.79 -0.75 4.36 4.51 2pkfB1 GLN 294 HB2 -0.29 -0.06 0.09 -0.04 2.15 1.84 2pkfB1 GLN 294 HB3 -1.31 0.09 0.15 -0.04 2.02 0.91 2pkfB1 GLN 294 HG2 -0.23 0.12 -0.12 -0.04 2.40 2.13 2pkfB1 GLN 294 HG3 -0.04 -0.14 -0.34 -0.04 2.39 1.83 2pkfB1 GLN 294 HE21 0.43 -0.06 -0.39 -0.04 6.97 6.91 2pkfB1 GLN 294 HE22 0.18 -0.10 -0.41 -0.04 7.69 7.32 2pkfB1 GLU 295 H 0.17 0.13 -0.28 -0.55 8.60 8.07 2pkfB1 GLU 295 HA 0.10 0.19 0.57 -0.75 4.29 4.39 2pkfB1 GLU 295 HB2 0.08 0.20 -0.05 -0.04 2.09 2.28 2pkfB1 GLU 295 HB3 0.07 -0.01 0.13 -0.04 1.99 2.14 2pkfB1 GLU 295 HG2 -0.07 -0.38 -0.02 -0.04 2.34 1.83 2pkfB1 GLU 295 HG3 -0.09 0.20 0.14 -0.04 2.34 2.55 2pkfB1 TRP 296 H 0.27 -0.00 -0.38 -0.55 7.97 7.31 2pkfB1 TRP 296 HA 0.12 0.11 0.57 -0.75 4.62 4.66 2pkfB1 TRP 296 HB2 0.16 0.05 -0.11 -0.04 3.23 3.29 2pkfB1 TRP 296 HB3 0.11 0.09 -0.17 -0.04 3.23 3.22 2pkfB1 TRP 296 HD1 0.10 -0.17 -0.36 -0.04 7.22 6.75 2pkfB1 TRP 296 HE1 0.28 0.11 0.06 -0.04 10.20 10.61 2pkfB1 TRP 296 HE3 0.28 0.20 -0.40 -0.04 7.59 7.63 2pkfB1 TRP 296 HZ2 0.21 -0.05 -0.07 -0.04 7.44 7.49 2pkfB1 TRP 296 HZ3 0.30 -0.02 -0.21 -0.04 7.13 7.17 2pkfB1 TRP 296 HH2 -0.15 0.06 -0.07 -0.04 7.19 6.99 2pkfB1 GLN 297 H 0.37 0.13 0.10 -0.55 8.47 8.53 2pkfB1 GLN 297 HA 0.07 0.24 0.83 -0.75 4.36 4.74 2pkfB1 GLN 297 HB2 0.15 -0.05 -0.05 -0.04 2.15 2.16 2pkfB1 GLN 297 HB3 0.10 0.01 -0.03 -0.04 2.02 2.07 2pkfB1 GLN 297 HG2 0.14 -0.00 -0.06 -0.04 2.40 2.44 2pkfB1 GLN 297 HG3 0.09 -0.02 -0.04 -0.04 2.39 2.37 2pkfB1 GLN 297 HE21 0.11 -0.01 -0.16 -0.04 6.97 6.88 2pkfB1 GLN 297 HE22 0.12 0.11 -0.17 -0.04 7.69 7.71 2pkfB1 TRP 298 H 0.22 0.25 0.08 -0.55 7.97 7.97 2pkfB1 TRP 298 HA 0.23 0.13 0.87 -0.75 4.62 5.09 2pkfB1 TRP 298 HB2 0.13 0.04 -0.10 -0.04 3.23 3.26 2pkfB1 TRP 298 HB3 -0.02 0.05 0.13 -0.04 3.23 3.35 2pkfB1 TRP 298 HD1 0.04 0.01 -0.05 -0.04 7.22 7.18 2pkfB1 TRP 298 HE1 0.14 0.31 -0.04 -0.04 10.20 10.57 2pkfB1 TRP 298 HE3 0.37 0.03 -0.05 -0.04 7.59 7.90 2pkfB1 TRP 298 HZ2 0.09 0.02 -0.05 -0.04 7.44 7.45 2pkfB1 TRP 298 HZ3 0.07 -0.04 -0.11 -0.04 7.13 7.01 2pkfB1 TRP 298 HH2 0.02 -0.02 -0.07 -0.04 7.19 7.09 2pkfB1 ASP 299 H -0.36 0.25 -0.00 -0.55 8.40 7.74 2pkfB1 ASP 299 HA -0.19 0.21 0.89 -0.75 4.63 4.78 2pkfB1 ASP 299 HB2 -0.07 0.10 -0.07 -0.04 2.71 2.63 2pkfB1 ASP 299 HB3 -0.17 -0.03 0.12 -0.04 2.70 2.59 2pkfB1 TYR 300 H -0.17 0.29 0.08 -0.55 8.29 7.94 2pkfB1 TYR 300 HA -0.58 0.14 0.32 -0.75 4.56 3.69 2pkfB1 TYR 300 HB2 -0.02 0.17 0.10 -0.04 3.06 3.26 2pkfB1 TYR 300 HB3 -0.09 -0.05 0.13 -0.04 2.98 2.94 2pkfB1 TYR 300 HD2 0.07 0.01 -0.14 -0.04 7.15 7.06 2pkfB1 TYR 300 HE2 0.04 0.13 -0.15 -0.04 6.85 6.82 2pkfB1 GLU 301 H -0.00 0.12 -0.08 -0.55 8.60 8.10 2pkfB1 GLU 301 HA -0.15 0.13 0.47 -0.75 4.29 3.98 2pkfB1 GLU 301 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 2pkfB1 GLU 301 HB3 -0.03 0.04 0.01 -0.04 1.99 1.98 2pkfB1 GLU 301 HG2 0.16 -0.04 0.04 -0.04 2.34 2.46 2pkfB1 GLU 301 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 2pkfB1 ALA 302 H -0.17 0.09 -0.26 -0.55 8.40 7.51 2pkfB1 ALA 302 HA -0.11 0.06 0.46 -0.75 4.34 4.00 2pkfB1 ALA 302 HB3 -0.12 0.04 0.05 -0.04 1.41 1.34 2pkfB1 ALA 303 H -0.43 0.50 -0.19 -0.55 8.40 7.73 2pkfB1 ALA 303 HA -0.21 0.03 0.46 -0.75 4.34 3.87 2pkfB1 ALA 303 HB3 -0.67 0.05 0.05 -0.04 1.41 0.80 2pkfB1 ALA 304 H -0.39 0.57 -0.05 -0.55 8.40 7.98 2pkfB1 ALA 304 HA -0.16 0.03 0.38 -0.75 4.34 3.84 2pkfB1 ALA 304 HB3 -0.29 0.03 0.09 -0.04 1.41 1.20 2pkfB1 SER 305 H -0.13 0.55 -0.15 -0.55 8.46 8.18 2pkfB1 SER 305 HA -0.05 -0.00 0.37 -0.75 4.49 4.05 2pkfB1 SER 305 HB2 -0.06 0.01 0.10 -0.04 3.95 3.96 2pkfB1 SER 305 HB3 -0.07 0.09 0.13 -0.04 3.93 4.03 2pkfB1 ARG 306 H -0.09 0.50 -0.25 -0.55 8.46 8.08 2pkfB1 ARG 306 HA -0.05 0.03 0.40 -0.75 4.34 3.95 2pkfB1 ARG 306 HB2 -0.06 0.11 0.14 -0.04 1.90 2.05 2pkfB1 ARG 306 HB3 -0.05 0.04 0.12 -0.04 1.80 1.86 2pkfB1 ARG 306 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.49 2pkfB1 ARG 306 HG3 -0.05 -0.03 0.05 -0.04 1.67 1.60 2pkfB1 ARG 306 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2pkfB1 ARG 306 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 2pkfB1 LEU 307 H -0.03 0.72 -0.03 -0.55 8.37 8.48 2pkfB1 LEU 307 HA 0.05 0.04 0.53 -0.75 4.35 4.22 2pkfB1 LEU 307 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 2pkfB1 LEU 307 HB3 0.12 -0.09 -0.08 -0.04 1.64 1.55 2pkfB1 LEU 307 HG 0.06 0.05 0.03 -0.04 1.64 1.75 2pkfB1 LEU 307 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 2pkfB1 LEU 307 HD23 0.22 -0.02 -0.11 -0.04 0.89 0.94 2pkfB1 ALA 308 H -0.02 0.57 -0.25 -0.55 8.40 8.15 2pkfB1 ALA 308 HA 0.03 0.05 0.12 -0.75 4.34 3.78 2pkfB1 ALA 308 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2pkfB1 GLY 309 H -0.04 0.57 -0.16 -0.55 8.43 8.25 2pkfB1 GLY 309 HA2 -0.04 -0.03 0.42 -0.51 4.01 3.84 2pkfB1 GLY 309 HA3 -0.06 0.06 0.30 -0.51 4.01 3.81 2pkfB1 ALA 310 H -0.17 0.36 -0.27 -0.55 8.40 7.77 2pkfB1 ALA 310 HA -0.24 0.09 0.52 -0.75 4.34 3.95 2pkfB1 ALA 310 HB3 -0.70 0.00 0.09 -0.04 1.41 0.77 2pkfB1 TYR 311 H -0.07 0.52 0.01 -0.55 8.29 8.20 2pkfB1 TYR 311 HA 0.02 0.19 0.90 -0.75 4.56 4.91 2pkfB1 TYR 311 HB2 0.01 0.06 -0.01 -0.04 3.06 3.07 2pkfB1 TYR 311 HB3 0.02 -0.11 0.10 -0.04 2.98 2.95 2pkfB1 TYR 311 HD2 0.02 0.01 -0.05 -0.04 7.15 7.09 2pkfB1 TYR 311 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 2pkfB1 GLY 312 H 0.03 0.44 -0.02 -0.55 8.43 8.34 2pkfB1 GLY 312 HA2 0.04 0.11 0.43 -0.51 4.01 4.08 2pkfB1 GLY 312 HA3 0.08 0.08 0.70 -0.51 4.01 4.35 2pkfB1 GLU 313 H 0.05 0.19 0.17 -0.55 8.60 8.46 2pkfB1 GLU 313 HA 0.03 0.08 0.37 -0.75 4.29 4.01 2pkfB1 GLU 313 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 2pkfB1 GLU 313 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 2pkfB1 GLU 313 HG2 0.02 -0.01 0.09 -0.04 2.34 2.40 2pkfB1 GLU 313 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2pkfB1 HIS 314 H 0.15 0.10 -0.11 -0.55 8.41 8.00 2pkfB1 HIS 314 HA 0.02 0.10 0.44 -0.75 4.63 4.43 2pkfB1 HIS 314 HB2 0.02 0.01 0.09 -0.04 3.26 3.34 2pkfB1 HIS 314 HB3 0.02 0.00 0.08 -0.04 3.20 3.26 2pkfB1 HIS 314 HD2 0.02 0.01 -0.08 -0.04 6.97 6.87 2pkfB1 HIS 314 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 2pkfB1 ALA 315 H 0.08 0.18 -0.20 -0.55 8.40 7.91 2pkfB1 ALA 315 HA -0.14 0.01 0.41 -0.75 4.34 3.88 2pkfB1 ALA 315 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 2pkfB1 ALA 316 H 0.04 0.55 -0.27 -0.55 8.40 8.17 2pkfB1 ALA 316 HA 0.02 0.01 0.32 -0.75 4.34 3.94 2pkfB1 ALA 316 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 2pkfB1 ALA 317 H -0.01 0.61 -0.16 -0.55 8.40 8.30 2pkfB1 ALA 317 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 2pkfB1 ALA 317 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2pkfB1 GLU 318 H -0.13 0.44 -0.19 -0.55 8.60 8.17 2pkfB1 GLU 318 HA -0.05 0.06 0.40 -0.75 4.29 3.94 2pkfB1 GLU 318 HB2 -0.15 0.06 0.11 -0.04 2.09 2.07 2pkfB1 GLU 318 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.86 2pkfB1 GLU 318 HG2 -0.13 -0.01 0.00 -0.04 2.34 2.17 2pkfB1 GLU 318 HG3 -0.43 0.19 0.07 -0.04 2.34 2.12 2pkfB1 ILE 319 H -0.03 0.41 -0.24 -0.55 8.25 7.83 2pkfB1 ILE 319 HA -0.01 0.06 0.44 -0.75 4.18 3.92 2pkfB1 ILE 319 HB 0.01 0.05 0.13 -0.04 1.89 2.04 2pkfB1 ILE 319 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.41 2pkfB1 ILE 319 HG13 -0.04 -0.00 -0.00 -0.04 1.21 1.12 2pkfB1 ILE 319 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.75 2pkfB1 ILE 319 HD13 -0.01 -0.04 -0.17 -0.04 0.88 0.62 2pkfB1 VAL 320 H 0.01 0.63 0.02 -0.55 8.24 8.35 2pkfB1 VAL 320 HA 0.13 0.03 0.29 -0.75 4.13 3.83 2pkfB1 VAL 320 HB -0.06 -0.04 0.04 -0.04 2.12 2.02 2pkfB1 VAL 320 HG13 -0.14 -0.01 -0.01 -0.04 0.97 0.78 2pkfB1 VAL 320 HG23 0.02 0.05 -0.05 -0.04 0.95 0.93 2pkfB1 ALA 321 H 0.05 0.29 -0.55 -0.55 8.40 7.64 2pkfB1 ALA 321 HA 0.08 -0.02 0.40 -0.75 4.34 4.04 2pkfB1 ALA 321 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 2pkfB1 VAL 322 H 0.05 0.36 -0.36 -0.55 8.24 7.75 2pkfB1 VAL 322 HA 0.03 0.16 0.85 -0.75 4.13 4.40 2pkfB1 VAL 322 HB -0.00 0.01 0.18 -0.04 2.12 2.27 2pkfB1 VAL 322 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.89 2pkfB1 VAL 322 HG23 0.00 0.05 -0.03 -0.04 0.95 0.93 2pkfB1 LEU 323 H 0.15 0.37 -0.31 -0.55 8.37 8.03 2pkfB1 LEU 323 HA 0.11 0.29 0.89 -0.75 4.35 4.88 2pkfB1 LEU 323 HB2 0.36 -0.06 0.05 -0.04 1.64 1.96 2pkfB1 LEU 323 HB3 0.44 -0.09 0.12 -0.04 1.64 2.07 2pkfB1 LEU 323 HG 0.12 0.08 -0.18 -0.04 1.64 1.62 2pkfB1 LEU 323 HD13 0.36 -0.05 -0.10 -0.04 0.93 1.09 2pkfB1 LEU 323 HD23 -0.00 0.05 -0.06 -0.04 0.89 0.83 2pkfB1 ALA 324 H 0.30 0.32 0.05 -0.55 8.40 8.52 2pkfB1 ALA 324 HA -0.22 0.15 0.44 -0.75 4.34 3.95 2pkfB1 ALA 324 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37