============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 6 0.900 50.870 29.914 107.378 -99.200 -91.000 PHE 8 1.000 52.407 27.117 103.390 -99.200 -91.000 TYR 12 0.840 55.957 37.183 108.966 -99.200 -91.000 TYR 35 0.840 46.280 46.388 96.650 -99.200 -91.000 TRP 42 1.040 55.180 41.699 116.117 -99.200 -91.000 TRP6 42 1.020 54.005 41.145 118.092 -99.200 -91.000 TYR 47 0.840 54.811 41.679 110.631 -99.200 -91.000 TRP 50 1.040 47.233 37.055 101.179 -99.200 -91.000 TRP6 50 1.020 49.079 35.591 100.909 -99.200 -91.000 HIS 53 0.900 35.770 37.156 102.399 -99.200 -91.000 PHE 68 1.000 52.714 30.381 99.189 -99.200 -91.000 TYR 78 0.840 50.442 36.964 90.052 -99.200 -91.000 HIS 89 0.900 48.887 40.317 100.995 -99.200 -91.000 TRP 96 1.040 63.322 45.082 99.049 -99.200 -91.000 TRP6 96 1.020 62.172 46.241 97.338 -99.200 -91.000 TYR 101 0.840 60.981 38.035 85.013 -99.200 -91.000 PHE 105 1.000 45.090 40.379 74.997 -99.200 -91.000 TYR 136 0.840 55.041 36.192 77.981 -99.200 -91.000 PHE 147 1.000 48.829 32.655 91.870 -99.200 -91.000 TYR 166 0.840 59.077 32.351 79.229 -99.200 -91.000 TYR 172 0.840 57.101 22.678 93.607 -99.200 -91.000 PHE 192 1.000 37.093 23.191 89.867 -99.200 -91.000 TYR 202 0.840 55.251 20.278 80.848 -99.200 -91.000 PHE 203 1.000 52.746 21.672 84.776 -99.200 -91.000 TYR 214 0.840 37.666 32.615 102.499 -99.200 -91.000 HIS 218 0.900 36.834 31.074 91.305 -99.200 -91.000 PHE 221 1.000 43.250 21.920 89.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pryA1 VAL 2 HA 0.02 0.07 0.28 -0.75 4.13 3.75 1pryA1 VAL 2 HB 0.01 0.02 -0.14 -0.04 2.12 1.97 1pryA1 VAL 2 HG13 0.03 -0.04 0.03 -0.04 0.97 0.95 1pryA1 VAL 2 HG23 0.12 -0.01 0.02 -0.04 0.95 1.04 1pryA1 GLU 3 H -0.09 0.56 0.23 -0.55 8.60 8.75 1pryA1 GLU 3 HA -0.44 0.18 0.93 -0.75 4.29 4.21 1pryA1 GLU 3 HB2 -0.09 0.00 0.06 -0.04 2.09 2.02 1pryA1 GLU 3 HB3 -0.23 0.01 -0.06 -0.04 1.99 1.66 1pryA1 GLU 3 HG2 0.45 0.03 0.02 -0.04 2.34 2.80 1pryA1 GLU 3 HG3 0.14 0.03 -0.24 -0.04 2.34 2.23 1pryA1 VAL 4 H -2.74 0.22 0.12 -0.55 8.24 5.29 1pryA1 VAL 4 HA -0.64 0.31 1.04 -0.75 4.13 4.08 1pryA1 VAL 4 HB -2.34 -0.03 -0.01 -0.04 2.12 -0.30 1pryA1 VAL 4 HG13 -1.12 0.00 -0.26 -0.04 0.97 -0.44 1pryA1 VAL 4 HG23 -0.83 -0.00 -0.29 -0.04 0.95 -0.21 1pryA1 LYS 5 H -0.26 0.74 0.28 -0.55 8.42 8.62 1pryA1 LYS 5 HA -0.07 0.16 0.72 -0.75 4.32 4.38 1pryA1 LYS 5 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.90 1pryA1 LYS 5 HB3 -0.10 -0.00 -0.10 -0.04 1.79 1.55 1pryA1 LYS 5 HG2 -0.11 0.03 -0.09 -0.04 1.46 1.25 1pryA1 LYS 5 HG3 -0.06 -0.01 -0.29 -0.04 1.46 1.06 1pryA1 LYS 5 HD2 -0.05 0.06 -0.06 -0.04 1.69 1.60 1pryA1 LYS 5 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.49 1pryA1 LYS 5 HE2 -0.07 -0.03 -0.13 -0.04 2.99 2.72 1pryA1 LYS 5 HE3 -0.07 0.01 -0.08 -0.04 2.99 2.81 1pryA1 LYS 6 H 0.03 0.14 0.13 -0.55 8.42 8.16 1pryA1 LYS 6 HA -0.01 0.10 0.78 -0.75 4.32 4.44 1pryA1 LYS 6 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 1pryA1 LYS 6 HB3 -0.04 0.24 0.01 -0.04 1.79 1.96 1pryA1 LYS 6 HG2 0.07 0.04 -0.00 -0.04 1.46 1.52 1pryA1 LYS 6 HG3 0.20 -0.08 -0.04 -0.04 1.46 1.50 1pryA1 LYS 6 HD2 0.06 0.01 0.00 -0.04 1.69 1.72 1pryA1 LYS 6 HD3 0.07 0.01 0.00 -0.04 1.68 1.72 1pryA1 LYS 6 HE2 0.18 -0.03 -0.02 -0.04 2.99 3.08 1pryA1 LYS 6 HE3 0.11 -0.01 -0.00 -0.04 2.99 3.05 1pryA1 HIS 7 H -0.04 0.40 0.24 -0.55 8.41 8.47 1pryA1 HIS 7 HA -0.12 0.03 0.50 -0.75 4.63 4.28 1pryA1 HIS 7 HB2 -0.08 -0.08 -0.40 -0.04 3.26 2.66 1pryA1 HIS 7 HB3 -0.08 0.23 -0.14 -0.04 3.20 3.16 1pryA1 HIS 7 HD2 -0.12 0.01 -0.10 -0.04 6.97 6.72 1pryA1 HIS 7 HE1 -0.81 0.12 -0.04 -0.04 7.75 6.97 1pryA1 LYS 8 H -0.82 0.09 0.07 -0.55 8.42 7.20 1pryA1 LYS 8 HA -0.16 0.07 0.41 -0.75 4.32 3.89 1pryA1 LYS 8 HB2 -0.27 0.02 0.05 -0.04 1.87 1.64 1pryA1 LYS 8 HB3 -0.39 -0.02 0.10 -0.04 1.79 1.44 1pryA1 LYS 8 HG2 -1.07 -0.07 0.06 -0.04 1.46 0.34 1pryA1 LYS 8 HG3 -1.16 0.04 -0.10 -0.04 1.46 0.20 1pryA1 LYS 8 HD2 -0.49 0.06 -0.03 -0.04 1.69 1.18 1pryA1 LYS 8 HD3 -0.35 -0.04 -0.00 -0.04 1.68 1.25 1pryA1 LYS 8 HE2 -0.38 -0.06 -0.02 -0.04 2.99 2.50 1pryA1 LYS 8 HE3 -0.66 -0.01 -0.03 -0.04 2.99 2.26 1pryA1 PHE 9 H 0.38 -0.04 -0.24 -0.55 8.34 7.89 1pryA1 PHE 9 HA 0.11 0.19 0.62 -0.75 4.62 4.80 1pryA1 PHE 9 HB2 0.18 -0.13 -0.01 -0.04 3.15 3.15 1pryA1 PHE 9 HB3 0.35 0.17 -0.07 -0.04 3.06 3.47 1pryA1 PHE 9 HD2 -0.04 0.01 -0.09 -0.04 7.28 7.12 1pryA1 PHE 9 HE2 -0.04 0.06 -0.10 -0.04 7.38 7.26 1pryA1 PHE 9 HZ 0.02 0.16 -0.39 -0.04 7.32 7.07 1pryA1 PRO 10 HA 0.01 -0.00 0.50 -0.51 4.44 4.44 1pryA1 PRO 10 HB2 0.03 0.04 0.06 -0.04 2.28 2.37 1pryA1 PRO 10 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 1pryA1 PRO 10 HG2 0.03 0.05 0.14 -0.04 2.03 2.21 1pryA1 PRO 10 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 1pryA1 PRO 10 HD2 0.24 0.08 0.25 -0.04 3.68 4.22 1pryA1 PRO 10 HD3 0.15 0.24 0.26 -0.04 3.65 4.26 1pryA1 GLY 11 H -0.11 0.13 0.21 -0.55 8.43 8.12 1pryA1 GLY 11 HA2 0.04 -0.03 0.35 -0.51 4.01 3.85 1pryA1 GLY 11 HA3 0.04 0.18 0.60 -0.51 4.01 4.32 1pryA1 VAL 12 H -0.08 0.48 -0.15 -0.55 8.24 7.93 1pryA1 VAL 12 HA 0.12 0.18 0.96 -0.75 4.13 4.64 1pryA1 VAL 12 HB 0.05 0.06 0.03 -0.04 2.12 2.21 1pryA1 VAL 12 HG13 -0.14 -0.02 -0.01 -0.04 0.97 0.76 1pryA1 VAL 12 HG23 0.34 0.02 -0.25 -0.04 0.95 1.02 1pryA1 TYR 13 H 0.21 0.79 0.39 -0.55 8.29 9.13 1pryA1 TYR 13 HA 0.04 0.03 1.02 -0.75 4.56 4.90 1pryA1 TYR 13 HB2 0.03 -0.08 -0.21 -0.04 3.06 2.76 1pryA1 TYR 13 HB3 -0.19 0.11 -0.07 -0.04 2.98 2.79 1pryA1 TYR 13 HD2 0.08 0.03 -0.35 -0.04 7.15 6.87 1pryA1 TYR 13 HE2 0.13 -0.00 -0.14 -0.04 6.85 6.80 1pryA1 VAL 14 H 0.04 0.69 0.17 -0.55 8.24 8.60 1pryA1 VAL 14 HA 0.02 0.29 1.02 -0.75 4.13 4.70 1pryA1 VAL 14 HB -0.05 -0.05 -0.05 -0.04 2.12 1.94 1pryA1 VAL 14 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.67 1pryA1 VAL 14 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.79 1pryA1 VAL 15 H -0.04 0.58 0.14 -0.55 8.24 8.38 1pryA1 VAL 15 HA -0.22 0.33 0.95 -0.75 4.13 4.44 1pryA1 VAL 15 HB -0.04 -0.09 -0.01 -0.04 2.12 1.94 1pryA1 VAL 15 HG13 -0.07 -0.01 -0.27 -0.04 0.97 0.58 1pryA1 VAL 15 HG23 -0.10 -0.00 -0.29 -0.04 0.95 0.52 1pryA1 ILE 16 H -0.17 0.73 0.24 -0.55 8.25 8.50 1pryA1 ILE 16 HA -0.05 0.33 0.99 -0.75 4.18 4.70 1pryA1 ILE 16 HB -0.07 -0.08 0.10 -0.04 1.89 1.79 1pryA1 ILE 16 HG12 -0.06 0.03 -0.15 -0.04 1.49 1.26 1pryA1 ILE 16 HG13 -0.10 -0.09 -0.44 -0.04 1.21 0.54 1pryA1 ILE 16 HG23 -0.03 0.02 -0.15 -0.04 0.93 0.73 1pryA1 ILE 16 HD13 -0.12 -0.00 -0.16 -0.04 0.88 0.56 1pryA1 ASP 17 H -0.02 0.50 0.11 -0.55 8.40 8.44 1pryA1 ASP 17 HA -0.01 0.14 0.53 -0.75 4.63 4.53 1pryA1 ASP 17 HB2 -0.01 0.05 0.04 -0.04 2.71 2.75 1pryA1 ASP 17 HB3 0.00 -0.12 0.04 -0.04 2.70 2.58 1pryA1 ASP 18 H 0.01 0.16 0.16 -0.55 8.40 8.18 1pryA1 ASP 18 HA 0.02 0.15 0.27 -0.75 4.63 4.32 1pryA1 ASP 18 HB2 0.02 0.04 0.10 -0.04 2.71 2.82 1pryA1 ASP 18 HB3 0.02 0.07 0.16 -0.04 2.70 2.92 1pryA1 ASP 19 H 0.00 -0.01 -0.34 -0.55 8.40 7.51 1pryA1 ASP 19 HA 0.00 0.18 0.60 -0.75 4.63 4.67 1pryA1 ASP 19 HB2 0.00 0.04 0.15 -0.04 2.71 2.85 1pryA1 ASP 19 HB3 0.00 0.01 0.05 -0.04 2.70 2.73 1pryA1 GLY 20 H -0.00 0.76 -0.29 -0.55 8.43 8.35 1pryA1 GLY 20 HA2 -0.01 0.05 0.25 -0.51 4.01 3.78 1pryA1 GLY 20 HA3 -0.01 0.06 0.38 -0.51 4.01 3.94 1pryA1 SER 21 H -0.01 -0.06 -0.45 -0.55 8.46 7.40 1pryA1 SER 21 HA -0.01 0.14 0.62 -0.75 4.49 4.48 1pryA1 SER 21 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 1pryA1 SER 21 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 1pryA1 GLU 22 H -0.02 0.16 0.19 -0.55 8.60 8.38 1pryA1 GLU 22 HA -0.03 0.37 1.17 -0.75 4.29 5.04 1pryA1 GLU 22 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.06 1pryA1 GLU 22 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.88 1pryA1 GLU 22 HG2 -0.05 0.05 -0.16 -0.04 2.34 2.14 1pryA1 GLU 22 HG3 -0.04 0.06 -0.32 -0.04 2.34 2.01 1pryA1 LYS 23 H -0.03 0.77 0.41 -0.55 8.42 9.01 1pryA1 LYS 23 HA -0.03 0.13 0.86 -0.75 4.32 4.52 1pryA1 LYS 23 HB2 -0.01 0.00 0.05 -0.04 1.87 1.88 1pryA1 LYS 23 HB3 0.00 0.07 0.06 -0.04 1.79 1.89 1pryA1 LYS 23 HG2 -0.00 0.02 -0.31 -0.04 1.46 1.12 1pryA1 LYS 23 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.28 1pryA1 LYS 23 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1pryA1 LYS 23 HD3 -0.01 0.04 0.10 -0.04 1.68 1.77 1pryA1 LYS 23 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1pryA1 LYS 23 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.92 1pryA1 ILE 24 H -0.05 0.15 0.24 -0.55 8.25 8.04 1pryA1 ILE 24 HA 0.02 0.39 1.20 -0.75 4.18 5.04 1pryA1 ILE 24 HB -0.07 0.01 0.15 -0.04 1.89 1.94 1pryA1 ILE 24 HG12 -0.23 -0.02 0.13 -0.04 1.49 1.33 1pryA1 ILE 24 HG13 -0.11 0.01 0.11 -0.04 1.21 1.18 1pryA1 ILE 24 HG23 -0.12 0.01 -0.05 -0.04 0.93 0.73 1pryA1 ILE 24 HD13 -0.74 -0.02 -0.01 -0.04 0.88 0.07 1pryA1 ALA 25 H 0.16 0.53 0.39 -0.55 8.40 8.94 1pryA1 ALA 25 HA 0.20 0.09 0.81 -0.75 4.34 4.69 1pryA1 ALA 25 HB3 0.16 -0.00 -0.38 -0.04 1.41 1.14 1pryA1 THR 26 H 0.20 0.43 0.23 -0.55 8.28 8.59 1pryA1 THR 26 HA 0.38 0.30 0.83 -0.75 4.39 5.14 1pryA1 THR 26 HB 0.02 0.11 0.10 -0.04 4.32 4.51 1pryA1 THR 26 HG23 -0.16 0.03 -0.06 -0.04 1.22 0.99 1pryA1 LYS 27 H 0.20 0.31 0.08 -0.55 8.42 8.46 1pryA1 LYS 27 HA -0.44 0.17 0.76 -0.75 4.32 4.05 1pryA1 LYS 27 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.78 1pryA1 LYS 27 HB3 -0.03 0.05 0.05 -0.04 1.79 1.82 1pryA1 LYS 27 HG2 -0.35 0.10 -0.02 -0.04 1.46 1.15 1pryA1 LYS 27 HG3 -0.74 -0.03 -0.02 -0.04 1.46 0.63 1pryA1 LYS 27 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 1pryA1 LYS 27 HD3 -0.10 0.00 -0.03 -0.04 1.68 1.51 1pryA1 LYS 27 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.83 1pryA1 LYS 27 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 1pryA1 ASN 28 H -0.25 0.50 0.14 -0.55 8.53 8.38 1pryA1 ASN 28 HA -0.14 -0.03 0.33 -0.75 4.76 4.16 1pryA1 ASN 28 HB2 -0.10 -0.04 -0.12 -0.04 2.88 2.58 1pryA1 ASN 28 HB3 -0.11 -0.01 -0.01 -0.04 2.79 2.62 1pryA1 ASN 28 HD21 -0.04 0.23 -0.06 -0.04 7.03 7.12 1pryA1 ASN 28 HD22 -0.04 -0.10 -0.13 -0.04 7.74 7.43 1pryA1 LEU 29 H -0.18 0.12 0.19 -0.55 8.37 7.96 1pryA1 LEU 29 HA -0.18 0.13 0.59 -0.75 4.35 4.14 1pryA1 LEU 29 HB2 -0.37 0.05 0.09 -0.04 1.64 1.37 1pryA1 LEU 29 HB3 -0.31 -0.07 -0.05 -0.04 1.64 1.17 1pryA1 LEU 29 HG -1.06 -0.00 -0.02 -0.04 1.64 0.52 1pryA1 LEU 29 HD13 -1.07 0.02 0.09 -0.04 0.93 -0.08 1pryA1 LEU 29 HD23 -1.08 0.02 -0.14 -0.04 0.89 -0.35 1pryA1 VAL 30 H -0.08 -0.03 -0.29 -0.55 8.24 7.29 1pryA1 VAL 30 HA 0.10 0.31 0.88 -0.75 4.13 4.66 1pryA1 VAL 30 HB -0.02 -0.11 0.10 -0.04 2.12 2.05 1pryA1 VAL 30 HG13 0.04 0.02 -0.05 -0.04 0.97 0.95 1pryA1 VAL 30 HG23 0.03 0.00 -0.25 -0.04 0.95 0.69 1pryA1 PRO 31 HA -0.02 -0.07 0.38 -0.51 4.44 4.22 1pryA1 PRO 31 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1pryA1 PRO 31 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1pryA1 PRO 31 HG2 0.03 0.05 0.05 -0.04 2.03 2.13 1pryA1 PRO 31 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1pryA1 PRO 31 HD2 0.08 0.16 0.09 -0.04 3.68 3.98 1pryA1 PRO 31 HD3 0.03 0.27 -0.48 -0.04 3.65 3.42 1pryA1 GLY 32 H -0.01 0.11 0.10 -0.55 8.43 8.08 1pryA1 GLY 32 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1pryA1 GLY 32 HA3 -0.00 0.15 0.52 -0.51 4.01 4.16 1pryA1 GLN 33 H -0.02 0.49 -0.38 -0.55 8.47 8.01 1pryA1 GLN 33 HA -0.03 0.07 0.55 -0.75 4.36 4.20 1pryA1 GLN 33 HB2 -0.02 0.09 0.02 -0.04 2.15 2.19 1pryA1 GLN 33 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 1pryA1 GLN 33 HG2 -0.07 -0.23 -0.07 -0.04 2.40 1.99 1pryA1 GLN 33 HG3 -0.05 0.01 0.05 -0.04 2.39 2.36 1pryA1 GLN 33 HE21 -0.05 -0.05 -0.02 -0.04 6.97 6.81 1pryA1 GLN 33 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 1pryA1 ARG 34 H -0.04 0.18 0.08 -0.55 8.46 8.13 1pryA1 ARG 34 HA -0.01 0.11 0.63 -0.75 4.34 4.32 1pryA1 ARG 34 HB2 -0.01 0.05 0.12 -0.04 1.90 2.02 1pryA1 ARG 34 HB3 0.01 -0.08 0.20 -0.04 1.80 1.88 1pryA1 ARG 34 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 1pryA1 ARG 34 HG3 0.00 0.13 -0.18 -0.04 1.67 1.58 1pryA1 ARG 34 HD2 -0.01 0.17 -0.50 -0.04 3.22 2.84 1pryA1 ARG 34 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.09 1pryA1 VAL 35 H -0.11 0.21 0.01 -0.55 8.24 7.80 1pryA1 VAL 35 HA -0.14 0.11 0.13 -0.75 4.13 3.48 1pryA1 VAL 35 HB -0.34 0.05 0.13 -0.04 2.12 1.92 1pryA1 VAL 35 HG13 -0.14 0.03 0.07 -0.04 0.97 0.89 1pryA1 VAL 35 HG23 -0.64 0.05 0.00 -0.04 0.95 0.32 1pryA1 TYR 36 H 0.00 -0.01 -0.28 -0.55 8.29 7.45 1pryA1 TYR 36 HA -0.01 0.24 0.79 -0.75 4.56 4.82 1pryA1 TYR 36 HB2 -0.01 -0.08 -0.04 -0.04 3.06 2.88 1pryA1 TYR 36 HB3 0.01 0.03 0.09 -0.04 2.98 3.06 1pryA1 TYR 36 HD2 -0.05 -0.01 -0.03 -0.04 7.15 7.03 1pryA1 TYR 36 HE2 -0.08 0.04 -0.02 -0.04 6.85 6.74 1pryA1 GLY 37 H 0.02 0.48 -0.21 -0.55 8.43 8.16 1pryA1 GLY 37 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 1pryA1 GLY 37 HA3 0.04 0.03 0.47 -0.51 4.01 4.04 1pryA1 GLU 38 H 0.09 -0.11 -0.26 -0.55 8.60 7.78 1pryA1 GLU 38 HA 0.08 0.13 0.41 -0.75 4.29 4.15 1pryA1 GLU 38 HB2 0.09 0.07 0.04 -0.04 2.09 2.26 1pryA1 GLU 38 HB3 0.12 -0.03 -0.05 -0.04 1.99 1.99 1pryA1 GLU 38 HG2 0.06 0.03 -0.37 -0.04 2.34 2.02 1pryA1 GLU 38 HG3 0.06 0.03 -0.16 -0.04 2.34 2.23 1pryA1 ARG 39 H 0.07 0.12 0.13 -0.55 8.46 8.23 1pryA1 ARG 39 HA 0.05 0.14 0.64 -0.75 4.34 4.42 1pryA1 ARG 39 HB2 0.05 0.02 0.10 -0.04 1.90 2.03 1pryA1 ARG 39 HB3 0.06 -0.07 0.16 -0.04 1.80 1.91 1pryA1 ARG 39 HG2 0.05 0.03 -0.24 -0.04 1.67 1.48 1pryA1 ARG 39 HG3 0.04 0.04 -0.00 -0.04 1.67 1.71 1pryA1 ARG 39 HD2 0.03 0.00 -0.03 -0.04 3.22 3.19 1pryA1 ARG 39 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 1pryA1 VAL 40 H 0.05 0.24 0.16 -0.55 8.24 8.14 1pryA1 VAL 40 HA 0.07 0.28 1.00 -0.75 4.13 4.73 1pryA1 VAL 40 HB 0.04 0.00 0.04 -0.04 2.12 2.16 1pryA1 VAL 40 HG13 0.03 -0.02 -0.30 -0.04 0.97 0.64 1pryA1 VAL 40 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 1pryA1 ILE 41 H 0.12 0.81 0.29 -0.55 8.25 8.91 1pryA1 ILE 41 HA 0.10 0.11 0.72 -0.75 4.18 4.36 1pryA1 ILE 41 HB 0.14 -0.02 0.07 -0.04 1.89 2.04 1pryA1 ILE 41 HG12 0.06 -0.00 -0.17 -0.04 1.49 1.33 1pryA1 ILE 41 HG13 0.01 -0.01 -0.16 -0.04 1.21 1.02 1pryA1 ILE 41 HG23 0.10 0.01 -0.32 -0.04 0.93 0.68 1pryA1 ILE 41 HD13 0.05 0.02 -0.18 -0.04 0.88 0.73 1pryA1 LYS 42 H 0.12 0.17 0.13 -0.55 8.42 8.29 1pryA1 LYS 42 HA 0.16 0.27 0.83 -0.75 4.32 4.83 1pryA1 LYS 42 HB2 0.08 -0.01 0.13 -0.04 1.87 2.03 1pryA1 LYS 42 HB3 0.08 -0.03 -0.05 -0.04 1.79 1.74 1pryA1 LYS 42 HG2 0.05 0.03 -0.14 -0.04 1.46 1.36 1pryA1 LYS 42 HG3 0.06 -0.04 -0.16 -0.04 1.46 1.28 1pryA1 LYS 42 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 1pryA1 LYS 42 HD3 0.03 0.01 -0.06 -0.04 1.68 1.61 1pryA1 LYS 42 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 1pryA1 LYS 42 HE3 0.03 -0.00 -0.08 -0.04 2.99 2.90 1pryA1 TRP 43 H 0.30 0.77 0.20 -0.55 7.97 8.70 1pryA1 TRP 43 HA 0.04 0.08 0.72 -0.75 4.62 4.70 1pryA1 TRP 43 HB2 0.01 0.08 -0.32 -0.04 3.23 2.97 1pryA1 TRP 43 HB3 0.17 0.03 -0.15 -0.04 3.23 3.24 1pryA1 TRP 43 HD1 0.05 -0.01 -0.24 -0.04 7.22 6.98 1pryA1 TRP 43 HE1 -0.04 0.03 -0.05 -0.04 10.20 10.10 1pryA1 TRP 43 HE3 -0.02 0.13 0.03 -0.04 7.59 7.68 1pryA1 TRP 43 HZ2 -0.02 0.05 0.07 -0.04 7.44 7.49 1pryA1 TRP 43 HZ3 -0.02 0.31 0.24 -0.04 7.13 7.62 1pryA1 TRP 43 HH2 -0.02 0.02 0.07 -0.04 7.19 7.22 1pryA1 GLU 44 H -0.53 0.19 0.12 -0.55 8.60 7.83 1pryA1 GLU 44 HA -0.28 0.03 0.34 -0.75 4.29 3.63 1pryA1 GLU 44 HB2 -0.10 0.11 0.03 -0.04 2.09 2.09 1pryA1 GLU 44 HB3 -0.17 0.02 0.20 -0.04 1.99 2.00 1pryA1 GLU 44 HG2 -0.74 0.01 0.07 -0.04 2.34 1.63 1pryA1 GLU 44 HG3 -1.92 -0.04 -0.11 -0.04 2.34 0.24 1pryA1 GLY 45 H -0.04 0.03 -0.30 -0.55 8.43 7.58 1pryA1 GLY 45 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 1pryA1 GLY 45 HA3 -0.01 0.12 0.45 -0.51 4.01 4.06 1pryA1 GLU 46 H 0.11 0.61 -0.36 -0.55 8.60 8.41 1pryA1 GLU 46 HA -0.03 0.18 0.93 -0.75 4.29 4.61 1pryA1 GLU 46 HB2 0.03 0.05 -0.04 -0.04 2.09 2.10 1pryA1 GLU 46 HB3 -0.25 -0.01 0.08 -0.04 1.99 1.77 1pryA1 GLU 46 HG2 0.06 0.11 -0.13 -0.04 2.34 2.33 1pryA1 GLU 46 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 1pryA1 GLU 47 H -0.18 0.19 0.18 -0.55 8.60 8.24 1pryA1 GLU 47 HA 0.02 0.32 0.92 -0.75 4.29 4.79 1pryA1 GLU 47 HB2 -0.10 -0.01 0.08 -0.04 2.09 2.02 1pryA1 GLU 47 HB3 -0.04 -0.01 -0.09 -0.04 1.99 1.81 1pryA1 GLU 47 HG2 0.01 0.06 -0.18 -0.04 2.34 2.19 1pryA1 GLU 47 HG3 -0.02 0.02 -0.14 -0.04 2.34 2.16 1pryA1 TYR 48 H 0.14 0.57 0.25 -0.55 8.29 8.69 1pryA1 TYR 48 HA -0.04 0.24 0.99 -0.75 4.56 4.99 1pryA1 TYR 48 HB2 -0.04 -0.04 0.02 -0.04 3.06 2.96 1pryA1 TYR 48 HB3 -0.05 0.00 -0.18 -0.04 2.98 2.72 1pryA1 TYR 48 HD2 -0.15 0.07 -0.36 -0.04 7.15 6.68 1pryA1 TYR 48 HE2 -0.73 0.07 -0.21 -0.04 6.85 5.94 1pryA1 ARG 49 H 0.06 0.55 0.18 -0.55 8.46 8.70 1pryA1 ARG 49 HA 0.08 0.19 0.79 -0.75 4.34 4.64 1pryA1 ARG 49 HB2 0.03 -0.05 0.02 -0.04 1.90 1.87 1pryA1 ARG 49 HB3 0.04 0.02 -0.08 -0.04 1.80 1.75 1pryA1 ARG 49 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 1pryA1 ARG 49 HG3 -0.06 -0.02 -0.14 -0.04 1.67 1.41 1pryA1 ARG 49 HD2 -0.05 -0.03 -0.11 -0.04 3.22 2.99 1pryA1 ARG 49 HD3 -0.08 0.02 -0.10 -0.04 3.22 3.01 1pryA1 ILE 50 H 0.11 0.67 0.31 -0.55 8.25 8.79 1pryA1 ILE 50 HA 0.12 0.14 0.57 -0.75 4.18 4.25 1pryA1 ILE 50 HB 0.08 -0.09 0.18 -0.04 1.89 2.02 1pryA1 ILE 50 HG12 0.07 0.12 -0.02 -0.04 1.49 1.62 1pryA1 ILE 50 HG13 0.05 -0.06 -0.05 -0.04 1.21 1.11 1pryA1 ILE 50 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 1pryA1 ILE 50 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 1pryA1 TRP 51 H 0.16 0.81 0.32 -0.55 7.97 8.71 1pryA1 TRP 51 HA -0.50 0.02 0.50 -0.75 4.62 3.88 1pryA1 TRP 51 HB2 -0.41 0.02 -0.10 -0.04 3.23 2.70 1pryA1 TRP 51 HB3 -0.29 -0.00 -0.03 -0.04 3.23 2.87 1pryA1 TRP 51 HD1 -0.42 0.02 -0.23 -0.04 7.22 6.55 1pryA1 TRP 51 HE1 -0.18 -0.19 -0.15 -0.04 10.20 9.63 1pryA1 TRP 51 HE3 -0.21 0.04 -0.18 -0.04 7.59 7.20 1pryA1 TRP 51 HZ2 -0.14 -0.12 -0.20 -0.04 7.44 6.94 1pryA1 TRP 51 HZ3 -0.12 0.12 -0.15 -0.04 7.13 6.94 1pryA1 TRP 51 HH2 -0.08 0.07 -0.21 -0.04 7.19 6.93 1pryA1 ASN 52 H 0.18 0.19 0.11 -0.55 8.53 8.46 1pryA1 ASN 52 HA -0.00 0.22 0.56 -0.75 4.76 4.79 1pryA1 ASN 52 HB2 0.08 0.13 0.06 -0.04 2.88 3.11 1pryA1 ASN 52 HB3 0.08 -0.10 0.16 -0.04 2.79 2.90 1pryA1 ASN 52 HD21 0.07 0.05 -0.02 -0.04 7.03 7.09 1pryA1 ASN 52 HD22 0.06 0.05 -0.00 -0.04 7.74 7.81 1pryA1 PRO 53 HA -0.44 0.02 0.35 -0.51 4.44 3.87 1pryA1 PRO 53 HB2 -2.03 0.05 0.01 -0.04 2.28 0.28 1pryA1 PRO 53 HB3 -0.84 0.10 -0.19 -0.04 2.02 1.04 1pryA1 PRO 53 HG2 -0.51 0.02 0.07 -0.04 2.03 1.56 1pryA1 PRO 53 HG3 -0.51 0.12 0.08 -0.04 2.03 1.68 1pryA1 PRO 53 HD2 -0.10 0.06 0.28 -0.04 3.68 3.88 1pryA1 PRO 53 HD3 -0.27 0.37 0.29 -0.04 3.65 4.00 1pryA1 HIS 54 H 0.01 0.09 -0.36 -0.55 8.41 7.61 1pryA1 HIS 54 HA 0.07 0.21 0.61 -0.75 4.63 4.76 1pryA1 HIS 54 HB2 0.03 -0.03 0.00 -0.04 3.26 3.23 1pryA1 HIS 54 HB3 0.05 0.05 0.06 -0.04 3.20 3.31 1pryA1 HIS 54 HD2 0.10 0.08 0.05 -0.04 6.97 7.15 1pryA1 HIS 54 HE1 0.21 0.02 -0.03 -0.04 7.75 7.91 1pryA1 ARG 55 H 0.04 0.42 -0.21 -0.55 8.46 8.15 1pryA1 ARG 55 HA 0.05 0.25 0.91 -0.75 4.34 4.80 1pryA1 ARG 55 HB2 0.05 0.02 0.06 -0.04 1.90 1.98 1pryA1 ARG 55 HB3 0.00 -0.06 0.13 -0.04 1.80 1.83 1pryA1 ARG 55 HG2 0.06 0.09 -0.10 -0.04 1.67 1.67 1pryA1 ARG 55 HG3 0.08 -0.10 -0.19 -0.04 1.67 1.42 1pryA1 ARG 55 HD2 0.05 0.05 -0.03 -0.04 3.22 3.25 1pryA1 ARG 55 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.18 1pryA1 SER 56 H -0.02 0.33 -0.20 -0.55 8.46 8.02 1pryA1 SER 56 HA 0.10 0.08 0.87 -0.75 4.49 4.79 1pryA1 SER 56 HB2 0.27 -0.00 -0.20 -0.04 3.95 3.98 1pryA1 SER 56 HB3 0.26 0.14 -0.07 -0.04 3.93 4.22 1pryA1 LYS 57 H 0.09 0.21 0.05 -0.55 8.42 8.22 1pryA1 LYS 57 HA -0.04 0.18 0.36 -0.75 4.32 4.06 1pryA1 LYS 57 HB2 0.18 -0.02 0.04 -0.04 1.87 2.02 1pryA1 LYS 57 HB3 0.08 0.03 -0.08 -0.04 1.79 1.79 1pryA1 LYS 57 HG2 -0.05 0.04 -0.09 -0.04 1.46 1.32 1pryA1 LYS 57 HG3 0.04 0.01 -0.08 -0.04 1.46 1.39 1pryA1 LYS 57 HD2 0.18 0.01 -0.04 -0.04 1.69 1.79 1pryA1 LYS 57 HD3 0.21 -0.02 -0.11 -0.04 1.68 1.71 1pryA1 LYS 57 HE2 0.24 -0.02 -0.09 -0.04 2.99 3.08 1pryA1 LYS 57 HE3 0.05 0.04 -0.09 -0.04 2.99 2.95 1pryA1 LEU 58 H 0.13 0.04 -0.18 -0.55 8.37 7.81 1pryA1 LEU 58 HA -0.02 0.14 0.48 -0.75 4.35 4.20 1pryA1 LEU 58 HB2 0.14 0.02 -0.02 -0.04 1.64 1.74 1pryA1 LEU 58 HB3 0.21 -0.08 -0.03 -0.04 1.64 1.70 1pryA1 LEU 58 HG -0.15 0.04 -0.28 -0.04 1.64 1.20 1pryA1 LEU 58 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 1pryA1 LEU 58 HD23 0.16 0.02 -0.13 -0.04 0.89 0.90 1pryA1 GLY 59 H -0.21 -0.04 -0.35 -0.55 8.43 7.28 1pryA1 GLY 59 HA2 -1.90 0.09 0.32 -0.51 4.01 2.01 1pryA1 GLY 59 HA3 -1.08 0.04 0.06 -0.51 4.01 2.52 1pryA1 ALA 60 H -0.39 0.58 -0.09 -0.55 8.40 7.96 1pryA1 ALA 60 HA -0.66 -0.00 0.50 -0.75 4.34 3.43 1pryA1 ALA 60 HB3 -0.16 0.10 0.11 -0.04 1.41 1.42 1pryA1 ALA 61 H -0.22 0.43 -0.19 -0.55 8.40 7.88 1pryA1 ALA 61 HA -0.13 0.08 0.34 -0.75 4.34 3.88 1pryA1 ALA 61 HB3 -0.14 0.01 0.04 -0.04 1.41 1.27 1pryA1 ILE 62 H -0.46 0.50 -0.22 -0.55 8.25 7.52 1pryA1 ILE 62 HA -0.18 0.02 0.39 -0.75 4.18 3.66 1pryA1 ILE 62 HB -0.77 0.05 0.13 -0.04 1.89 1.25 1pryA1 ILE 62 HG12 -0.44 0.04 -0.07 -0.04 1.49 0.98 1pryA1 ILE 62 HG13 -0.60 -0.04 -0.05 -0.04 1.21 0.48 1pryA1 ILE 62 HG23 -0.36 0.00 -0.15 -0.04 0.93 0.37 1pryA1 ILE 62 HD13 -1.21 -0.02 -0.15 -0.04 0.88 -0.54 1pryA1 VAL 63 H -0.41 0.57 0.02 -0.55 8.24 7.88 1pryA1 VAL 63 HA -0.16 0.00 0.45 -0.75 4.13 3.67 1pryA1 VAL 63 HB -0.33 0.06 0.15 -0.04 2.12 1.97 1pryA1 VAL 63 HG13 -0.06 -0.01 0.00 -0.04 0.97 0.85 1pryA1 VAL 63 HG23 -0.37 0.03 0.09 -0.04 0.95 0.65 1pryA1 ASN 64 H -0.14 0.45 -0.42 -0.55 8.53 7.88 1pryA1 ASN 64 HA -0.02 0.03 0.43 -0.75 4.76 4.44 1pryA1 ASN 64 HB2 -0.07 0.06 0.11 -0.04 2.88 2.95 1pryA1 ASN 64 HB3 -0.04 -0.08 0.14 -0.04 2.79 2.77 1pryA1 ASN 64 HD21 0.04 0.15 -0.26 -0.04 7.03 6.92 1pryA1 ASN 64 HD22 -0.01 0.22 0.09 -0.04 7.74 8.00 1pryA1 GLY 65 H -0.08 0.46 -0.49 -0.55 8.43 7.78 1pryA1 GLY 65 HA2 -0.05 0.04 0.22 -0.51 4.01 3.71 1pryA1 GLY 65 HA3 -0.04 0.04 0.47 -0.51 4.01 3.96 1pryA1 LEU 66 H -0.05 0.38 0.05 -0.55 8.37 8.20 1pryA1 LEU 66 HA -0.01 -0.07 0.36 -0.75 4.35 3.88 1pryA1 LEU 66 HB2 -0.09 0.00 -0.27 -0.04 1.64 1.24 1pryA1 LEU 66 HB3 0.00 -0.03 -0.13 -0.04 1.64 1.43 1pryA1 LEU 66 HG 0.01 -0.01 -0.53 -0.04 1.64 1.07 1pryA1 LEU 66 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1pryA1 LEU 66 HD23 -0.24 0.01 -0.18 -0.04 0.89 0.43 1pryA1 LYS 67 H 0.05 0.02 0.15 -0.55 8.42 8.09 1pryA1 LYS 67 HA 0.19 0.21 0.72 -0.75 4.32 4.68 1pryA1 LYS 67 HB2 0.06 -0.03 0.03 -0.04 1.87 1.88 1pryA1 LYS 67 HB3 0.06 -0.00 0.07 -0.04 1.79 1.87 1pryA1 LYS 67 HG2 0.02 0.29 0.01 -0.04 1.46 1.74 1pryA1 LYS 67 HG3 0.01 -0.06 0.09 -0.04 1.46 1.46 1pryA1 LYS 67 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1pryA1 LYS 67 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1pryA1 LYS 67 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 1pryA1 LYS 67 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.89 1pryA1 ASN 68 H 0.05 0.03 -0.01 -0.55 8.53 8.06 1pryA1 ASN 68 HA 0.03 0.22 0.85 -0.75 4.76 5.10 1pryA1 ASN 68 HB2 -0.01 -0.07 0.05 -0.04 2.88 2.82 1pryA1 ASN 68 HB3 -0.08 0.06 -0.08 -0.04 2.79 2.65 1pryA1 ASN 68 HD21 0.04 0.09 -0.09 -0.04 7.03 7.03 1pryA1 ASN 68 HD22 0.03 -0.10 -0.05 -0.04 7.74 7.58 1pryA1 PHE 69 H -0.20 0.29 -0.06 -0.55 8.34 7.82 1pryA1 PHE 69 HA -0.35 0.13 0.81 -0.75 4.62 4.45 1pryA1 PHE 69 HB2 -1.40 -0.01 -0.28 -0.04 3.15 1.42 1pryA1 PHE 69 HB3 -1.51 0.06 0.06 -0.04 3.06 1.64 1pryA1 PHE 69 HD2 -0.35 0.02 -0.03 -0.04 7.28 6.87 1pryA1 PHE 69 HE2 0.02 -0.03 -0.12 -0.04 7.38 7.21 1pryA1 PHE 69 HZ 0.15 -0.08 -0.15 -0.04 7.32 7.20 1pryA1 PRO 70 HA -0.40 0.17 0.43 -0.51 4.44 4.13 1pryA1 PRO 70 HB2 -0.24 0.06 -0.01 -0.04 2.28 2.05 1pryA1 PRO 70 HB3 -1.07 0.04 0.02 -0.04 2.02 0.97 1pryA1 PRO 70 HG2 -0.12 -0.01 -0.13 -0.04 2.03 1.73 1pryA1 PRO 70 HG3 -0.20 0.06 -0.06 -0.04 2.03 1.79 1pryA1 PRO 70 HD2 -0.04 0.05 0.08 -0.04 3.68 3.73 1pryA1 PRO 70 HD3 -0.22 0.15 -0.23 -0.04 3.65 3.31 1pryA1 ILE 71 H -0.92 0.01 -0.31 -0.55 8.25 6.48 1pryA1 ILE 71 HA -0.30 0.11 0.69 -0.75 4.18 3.93 1pryA1 ILE 71 HB -1.02 -0.05 -0.03 -0.04 1.89 0.74 1pryA1 ILE 71 HG12 -0.11 0.06 -0.15 -0.04 1.49 1.25 1pryA1 ILE 71 HG13 -0.18 -0.05 -0.16 -0.04 1.21 0.78 1pryA1 ILE 71 HG23 -0.17 0.01 -0.23 -0.04 0.93 0.50 1pryA1 ILE 71 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.71 1pryA1 LYS 72 H -0.19 0.23 0.10 -0.55 8.42 8.01 1pryA1 LYS 72 HA -0.14 0.25 0.65 -0.75 4.32 4.33 1pryA1 LYS 72 HB2 -0.10 -0.03 -0.11 -0.04 1.87 1.59 1pryA1 LYS 72 HB3 -0.06 0.04 0.00 -0.04 1.79 1.74 1pryA1 LYS 72 HG2 -0.11 0.05 -0.09 -0.04 1.46 1.26 1pryA1 LYS 72 HG3 -0.26 -0.07 -0.73 -0.04 1.46 0.36 1pryA1 LYS 72 HD2 -0.07 -0.01 -0.08 -0.04 1.69 1.49 1pryA1 LYS 72 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 1pryA1 LYS 72 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.88 1pryA1 LYS 72 HE3 -0.18 -0.01 -0.05 -0.04 2.99 2.71 1pryA1 PRO 73 HA -0.04 0.19 0.55 -0.51 4.44 4.63 1pryA1 PRO 73 HB2 0.01 -0.05 0.03 -0.04 2.28 2.22 1pryA1 PRO 73 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1pryA1 PRO 73 HG2 0.02 -0.07 0.01 -0.04 2.03 1.95 1pryA1 PRO 73 HG3 0.01 0.10 0.02 -0.04 2.03 2.12 1pryA1 PRO 73 HD2 -0.02 0.03 0.13 -0.04 3.68 3.79 1pryA1 PRO 73 HD3 -0.02 0.32 0.03 -0.04 3.65 3.93 1pryA1 GLY 74 H -0.02 0.84 0.40 -0.55 8.43 9.10 1pryA1 GLY 74 HA2 0.01 -0.04 0.00 -0.51 4.01 3.47 1pryA1 GLY 74 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 1pryA1 LYS 75 H -0.04 0.41 -0.22 -0.55 8.42 8.03 1pryA1 LYS 75 HA 0.01 0.07 0.62 -0.75 4.32 4.26 1pryA1 LYS 75 HB2 -0.06 -0.06 0.11 -0.04 1.87 1.82 1pryA1 LYS 75 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 1pryA1 LYS 75 HG2 -0.04 0.13 -0.15 -0.04 1.46 1.36 1pryA1 LYS 75 HG3 -0.09 -0.01 0.09 -0.04 1.46 1.41 1pryA1 LYS 75 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 1pryA1 LYS 75 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1pryA1 LYS 75 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.89 1pryA1 LYS 75 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1pryA1 SER 76 H 0.04 0.07 0.30 -0.55 8.46 8.33 1pryA1 SER 76 HA 0.01 0.30 1.10 -0.75 4.49 5.15 1pryA1 SER 76 HB2 0.14 0.04 0.08 -0.04 3.95 4.17 1pryA1 SER 76 HB3 0.07 0.10 0.13 -0.04 3.93 4.18 1pryA1 VAL 77 H 0.04 0.67 0.37 -0.55 8.24 8.77 1pryA1 VAL 77 HA 0.10 0.27 1.07 -0.75 4.13 4.81 1pryA1 VAL 77 HB 0.06 -0.01 0.08 -0.04 2.12 2.21 1pryA1 VAL 77 HG13 0.09 -0.04 -0.33 -0.04 0.97 0.64 1pryA1 VAL 77 HG23 -0.01 0.02 -0.32 -0.04 0.95 0.61 1pryA1 LEU 78 H 0.15 0.71 0.37 -0.55 8.37 9.05 1pryA1 LEU 78 HA 0.21 0.17 1.01 -0.75 4.35 4.99 1pryA1 LEU 78 HB2 0.11 0.10 0.07 -0.04 1.64 1.87 1pryA1 LEU 78 HB3 0.15 -0.02 0.23 -0.04 1.64 1.96 1pryA1 LEU 78 HG 0.14 -0.11 -0.27 -0.04 1.64 1.36 1pryA1 LEU 78 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.82 1pryA1 LEU 78 HD23 0.22 0.00 -0.09 -0.04 0.89 0.98 1pryA1 TYR 79 H 0.24 0.97 0.27 -0.55 8.29 9.22 1pryA1 TYR 79 HA 0.19 0.21 0.84 -0.75 4.56 5.05 1pryA1 TYR 79 HB2 0.06 0.04 -0.15 -0.04 3.06 2.97 1pryA1 TYR 79 HB3 0.06 -0.06 0.10 -0.04 2.98 3.04 1pryA1 TYR 79 HD2 0.07 0.02 -0.53 -0.04 7.15 6.66 1pryA1 TYR 79 HE2 0.03 0.03 -0.42 -0.04 6.85 6.45 1pryA1 LEU 80 H 0.21 0.83 0.38 -0.55 8.37 9.24 1pryA1 LEU 80 HA 0.16 0.08 0.88 -0.75 4.35 4.72 1pryA1 LEU 80 HB2 0.11 -0.10 0.22 -0.04 1.64 1.82 1pryA1 LEU 80 HB3 0.12 -0.07 0.03 -0.04 1.64 1.68 1pryA1 LEU 80 HG 0.13 0.13 -0.09 -0.04 1.64 1.78 1pryA1 LEU 80 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.90 1pryA1 LEU 80 HD23 0.14 0.00 -0.18 -0.04 0.89 0.81 1pryA1 GLY 81 H 0.16 0.52 0.36 -0.55 8.43 8.92 1pryA1 GLY 81 HA2 0.13 -0.06 0.43 -0.51 4.01 4.00 1pryA1 GLY 81 HA3 0.22 0.33 0.85 -0.51 4.01 4.90 1pryA1 ILE 82 H 0.02 0.22 0.04 -0.55 8.25 7.98 1pryA1 ILE 82 HA -0.84 0.07 0.07 -0.75 4.18 2.74 1pryA1 ILE 82 HB -0.36 0.07 0.02 -0.04 1.89 1.58 1pryA1 ILE 82 HG12 -0.34 0.02 -0.14 -0.04 1.49 0.99 1pryA1 ILE 82 HG13 -1.09 -0.06 -0.03 -0.04 1.21 -0.01 1pryA1 ILE 82 HG23 -0.10 0.02 -0.22 -0.04 0.93 0.58 1pryA1 ILE 82 HD13 -0.22 0.03 -0.14 -0.04 0.88 0.51 1pryA1 ALA 83 H -0.01 -0.00 -0.32 -0.55 8.40 7.53 1pryA1 ALA 83 HA -0.02 0.16 0.38 -0.75 4.34 4.11 1pryA1 ALA 83 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 1pryA1 SER 84 H 0.07 0.32 -0.28 -0.55 8.46 8.02 1pryA1 SER 84 HA 0.07 0.05 0.60 -0.75 4.49 4.46 1pryA1 SER 84 HB2 0.10 -0.04 0.07 -0.04 3.95 4.04 1pryA1 SER 84 HB3 0.15 0.18 0.17 -0.04 3.93 4.39 1pryA1 GLY 85 H 0.06 0.12 0.22 -0.55 8.43 8.29 1pryA1 GLY 85 HA2 0.02 0.07 0.44 -0.51 4.01 4.03 1pryA1 GLY 85 HA3 0.05 0.02 0.58 -0.51 4.01 4.15 1pryA1 THR 86 H -0.02 0.41 0.24 -0.55 8.28 8.36 1pryA1 THR 86 HA -0.52 0.27 0.84 -0.75 4.39 4.23 1pryA1 THR 86 HB -0.38 -0.03 0.10 -0.04 4.32 3.97 1pryA1 THR 86 HG23 -0.58 0.02 -0.05 -0.04 1.22 0.57 1pryA1 THR 87 H 0.06 0.23 -0.01 -0.55 8.28 8.01 1pryA1 THR 87 HA 0.16 0.00 0.27 -0.75 4.39 4.06 1pryA1 THR 87 HB 0.20 0.21 0.05 -0.04 4.32 4.75 1pryA1 THR 87 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.00 1pryA1 ALA 88 H -0.04 0.28 -0.27 -0.55 8.40 7.83 1pryA1 ALA 88 HA -0.01 0.04 0.26 -0.75 4.34 3.88 1pryA1 ALA 88 HB3 -0.29 0.05 -0.01 -0.04 1.41 1.12 1pryA1 SER 89 H -0.13 0.18 -0.33 -0.55 8.46 7.64 1pryA1 SER 89 HA -0.16 0.09 0.35 -0.75 4.49 4.01 1pryA1 SER 89 HB2 -0.14 -0.03 0.01 -0.04 3.95 3.75 1pryA1 SER 89 HB3 0.08 0.02 0.05 -0.04 3.93 4.05 1pryA1 HIS 90 H -0.40 0.31 -0.21 -0.55 8.41 7.57 1pryA1 HIS 90 HA -0.50 0.05 0.45 -0.75 4.63 3.87 1pryA1 HIS 90 HB2 -1.12 0.01 0.02 -0.04 3.26 2.12 1pryA1 HIS 90 HB3 -2.04 0.03 -0.09 -0.04 3.20 1.06 1pryA1 HIS 90 HD2 -0.50 -0.01 -0.24 -0.04 6.97 6.17 1pryA1 HIS 90 HE1 -0.15 0.12 -0.43 -0.04 7.75 7.24 1pryA1 VAL 91 H -0.17 0.67 -0.07 -0.55 8.24 8.13 1pryA1 VAL 91 HA -0.07 0.05 0.40 -0.75 4.13 3.75 1pryA1 VAL 91 HB 0.02 0.04 0.04 -0.04 2.12 2.17 1pryA1 VAL 91 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.71 1pryA1 VAL 91 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.73 1pryA1 SER 92 H -0.16 0.63 -0.23 -0.55 8.46 8.15 1pryA1 SER 92 HA -0.17 0.06 0.27 -0.75 4.49 3.90 1pryA1 SER 92 HB2 -0.16 0.01 -0.01 -0.04 3.95 3.75 1pryA1 SER 92 HB3 -0.21 0.12 0.11 -0.04 3.93 3.92 1pryA1 ASP 93 H -0.24 0.37 -0.20 -0.55 8.40 7.78 1pryA1 ASP 93 HA -0.26 -0.05 0.47 -0.75 4.63 4.04 1pryA1 ASP 93 HB2 -0.20 0.09 0.16 -0.04 2.71 2.72 1pryA1 ASP 93 HB3 -0.11 0.09 -0.02 -0.04 2.70 2.63 1pryA1 ILE 94 H -0.14 0.50 -0.19 -0.55 8.25 7.86 1pryA1 ILE 94 HA -0.01 0.04 0.42 -0.75 4.18 3.87 1pryA1 ILE 94 HB -0.04 0.01 0.03 -0.04 1.89 1.84 1pryA1 ILE 94 HG12 0.10 0.10 -0.14 -0.04 1.49 1.51 1pryA1 ILE 94 HG13 -0.08 0.06 0.03 -0.04 1.21 1.17 1pryA1 ILE 94 HG23 -0.02 0.01 -0.34 -0.04 0.93 0.54 1pryA1 ILE 94 HD13 0.33 -0.04 -0.20 -0.04 0.88 0.92 1pryA1 VAL 95 H -0.11 0.62 -0.10 -0.55 8.24 8.10 1pryA1 VAL 95 HA -0.07 0.05 0.25 -0.75 4.13 3.61 1pryA1 VAL 95 HB -0.06 0.02 0.11 -0.04 2.12 2.14 1pryA1 VAL 95 HG13 -0.08 0.03 -0.10 -0.04 0.97 0.79 1pryA1 VAL 95 HG23 -0.11 0.06 -0.19 -0.04 0.95 0.67 1pryA1 GLY 96 H -0.20 0.35 -0.42 -0.55 8.43 7.61 1pryA1 GLY 96 HA2 -0.37 0.10 0.33 -0.51 4.01 3.55 1pryA1 GLY 96 HA3 -0.12 -0.00 0.39 -0.51 4.01 3.76 1pryA1 TRP 97 H -0.01 0.12 0.20 -0.55 7.97 7.72 1pryA1 TRP 97 HA -0.03 0.12 0.38 -0.75 4.62 4.34 1pryA1 TRP 97 HB2 -0.01 -0.03 0.13 -0.04 3.23 3.28 1pryA1 TRP 97 HB3 -0.02 0.03 0.10 -0.04 3.23 3.30 1pryA1 TRP 97 HD1 -0.02 -0.01 0.09 -0.04 7.22 7.24 1pryA1 TRP 97 HE1 -0.03 0.09 0.11 -0.04 10.20 10.33 1pryA1 TRP 97 HE3 -0.04 0.10 0.01 -0.04 7.59 7.62 1pryA1 TRP 97 HZ2 -0.04 0.11 0.05 -0.04 7.44 7.51 1pryA1 TRP 97 HZ3 -0.04 -0.16 0.05 -0.04 7.13 6.93 1pryA1 TRP 97 HH2 -0.04 0.22 0.17 -0.04 7.19 7.50 1pryA1 GLU 98 H 0.11 0.02 -0.13 -0.55 8.60 8.06 1pryA1 GLU 98 HA 0.09 0.14 0.78 -0.75 4.29 4.54 1pryA1 GLU 98 HB2 0.05 0.01 0.07 -0.04 2.09 2.17 1pryA1 GLU 98 HB3 0.05 0.02 0.16 -0.04 1.99 2.17 1pryA1 GLU 98 HG2 0.12 -0.12 -0.01 -0.04 2.34 2.29 1pryA1 GLU 98 HG3 0.07 -0.01 0.03 -0.04 2.34 2.38 1pryA1 GLY 99 H 0.01 0.23 -0.38 -0.55 8.43 7.74 1pryA1 GLY 99 HA2 0.00 0.23 0.57 -0.51 4.01 4.30 1pryA1 GLY 99 HA3 -0.03 0.01 0.18 -0.51 4.01 3.66 1pryA1 LYS 100 H -0.04 0.48 0.30 -0.55 8.42 8.60 1pryA1 LYS 100 HA -0.11 0.24 0.78 -0.75 4.32 4.49 1pryA1 LYS 100 HB2 -0.06 0.05 -0.35 -0.04 1.87 1.46 1pryA1 LYS 100 HB3 -0.18 -0.13 -0.04 -0.04 1.79 1.41 1pryA1 LYS 100 HG2 -0.49 -0.06 -0.08 -0.04 1.46 0.79 1pryA1 LYS 100 HG3 -0.14 0.11 0.06 -0.04 1.46 1.45 1pryA1 LYS 100 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.48 1pryA1 LYS 100 HD3 -0.20 -0.03 -0.06 -0.04 1.68 1.35 1pryA1 LYS 100 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 1pryA1 LYS 100 HE3 -0.01 0.08 -0.07 -0.04 2.99 2.95 1pryA1 ILE 101 H -0.21 0.59 0.25 -0.55 8.25 8.34 1pryA1 ILE 101 HA -0.04 0.21 0.99 -0.75 4.18 4.59 1pryA1 ILE 101 HB -0.08 -0.01 0.17 -0.04 1.89 1.93 1pryA1 ILE 101 HG12 -0.00 -0.02 -0.18 -0.04 1.49 1.24 1pryA1 ILE 101 HG13 -0.08 0.02 -0.57 -0.04 1.21 0.55 1pryA1 ILE 101 HG23 0.10 -0.04 -0.20 -0.04 0.93 0.74 1pryA1 ILE 101 HD13 -0.07 -0.01 -0.30 -0.04 0.88 0.45 1pryA1 TYR 102 H 0.09 0.62 0.34 -0.55 8.29 8.79 1pryA1 TYR 102 HA -0.03 0.24 0.92 -0.75 4.56 4.95 1pryA1 TYR 102 HB2 -0.03 -0.09 0.28 -0.04 3.06 3.17 1pryA1 TYR 102 HB3 -0.08 0.02 0.03 -0.04 2.98 2.90 1pryA1 TYR 102 HD2 -0.02 0.04 -0.01 -0.04 7.15 7.12 1pryA1 TYR 102 HE2 0.00 0.08 -0.02 -0.04 6.85 6.87 1pryA1 GLY 103 H 0.02 0.73 0.16 -0.55 8.43 8.80 1pryA1 GLY 103 HA2 0.04 0.18 0.87 -0.51 4.01 4.59 1pryA1 GLY 103 HA3 -0.05 -0.04 0.24 -0.51 4.01 3.64 1pryA1 ILE 104 H 0.04 0.67 0.38 -0.55 8.25 8.79 1pryA1 ILE 104 HA -0.11 0.45 0.99 -0.75 4.18 4.75 1pryA1 ILE 104 HB -0.04 -0.13 0.12 -0.04 1.89 1.80 1pryA1 ILE 104 HG12 -0.13 0.06 -0.24 -0.04 1.49 1.14 1pryA1 ILE 104 HG13 -0.45 -0.01 -0.18 -0.04 1.21 0.53 1pryA1 ILE 104 HG23 -0.18 -0.01 -0.31 -0.04 0.93 0.39 1pryA1 ILE 104 HD13 -0.65 0.04 -0.28 -0.04 0.88 -0.05 1pryA1 GLU 105 H -0.02 0.78 0.40 -0.55 8.60 9.22 1pryA1 GLU 105 HA 0.08 0.03 0.87 -0.75 4.29 4.51 1pryA1 GLU 105 HB2 0.01 0.13 -0.02 -0.04 2.09 2.16 1pryA1 GLU 105 HB3 0.05 -0.08 -0.02 -0.04 1.99 1.89 1pryA1 GLU 105 HG2 0.00 0.00 -0.29 -0.04 2.34 2.02 1pryA1 GLU 105 HG3 0.01 0.07 -0.14 -0.04 2.34 2.24 1pryA1 PHE 106 H 0.23 0.04 0.20 -0.55 8.34 8.26 1pryA1 PHE 106 HA 0.03 0.23 0.60 -0.75 4.62 4.73 1pryA1 PHE 106 HB2 0.04 -0.02 0.17 -0.04 3.15 3.31 1pryA1 PHE 106 HB3 0.03 -0.07 0.18 -0.04 3.06 3.16 1pryA1 PHE 106 HD2 0.04 -0.03 -0.06 -0.04 7.28 7.19 1pryA1 PHE 106 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1pryA1 PHE 106 HZ 0.03 0.04 -0.01 -0.04 7.32 7.33 1pryA1 SER 107 H 0.14 -0.01 0.08 -0.55 8.46 8.12 1pryA1 SER 107 HA -0.14 0.26 0.63 -0.75 4.49 4.49 1pryA1 SER 107 HB2 0.11 0.12 0.12 -0.04 3.95 4.26 1pryA1 SER 107 HB3 0.08 -0.03 0.21 -0.04 3.93 4.14 1pryA1 PRO 108 HA -0.04 0.13 0.47 -0.51 4.44 4.49 1pryA1 PRO 108 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 1pryA1 PRO 108 HB3 -0.04 0.09 0.09 -0.04 2.02 2.12 1pryA1 PRO 108 HG2 -0.09 0.07 0.10 -0.04 2.03 2.07 1pryA1 PRO 108 HG3 -0.10 0.11 0.09 -0.04 2.03 2.09 1pryA1 PRO 108 HD2 -0.10 0.04 0.26 -0.04 3.68 3.84 1pryA1 PRO 108 HD3 -0.23 0.37 0.36 -0.04 3.65 4.11 1pryA1 ARG 109 H -0.02 0.10 -0.18 -0.55 8.46 7.81 1pryA1 ARG 109 HA -0.00 0.17 0.51 -0.75 4.34 4.26 1pryA1 ARG 109 HB2 0.00 0.06 0.07 -0.04 1.90 2.00 1pryA1 ARG 109 HB3 0.01 -0.09 0.08 -0.04 1.80 1.77 1pryA1 ARG 109 HG2 0.01 0.01 -0.32 -0.04 1.67 1.33 1pryA1 ARG 109 HG3 0.01 0.05 -0.01 -0.04 1.67 1.67 1pryA1 ARG 109 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 1pryA1 ARG 109 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 1pryA1 VAL 110 H 0.02 0.02 -0.13 -0.55 8.24 7.60 1pryA1 VAL 110 HA 0.02 0.11 0.40 -0.75 4.13 3.90 1pryA1 VAL 110 HB 0.04 0.01 0.14 -0.04 2.12 2.27 1pryA1 VAL 110 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1pryA1 VAL 110 HG23 0.05 0.00 0.05 -0.04 0.95 1.02 1pryA1 LEU 111 H -0.00 0.45 -0.26 -0.55 8.37 8.01 1pryA1 LEU 111 HA -0.01 0.02 0.31 -0.75 4.35 3.92 1pryA1 LEU 111 HB2 -0.01 0.06 -0.01 -0.04 1.64 1.64 1pryA1 LEU 111 HB3 -0.02 0.10 -0.01 -0.04 1.64 1.67 1pryA1 LEU 111 HG -0.02 0.05 -0.15 -0.04 1.64 1.48 1pryA1 LEU 111 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 1pryA1 LEU 111 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.63 1pryA1 ARG 112 H -0.01 0.37 -0.26 -0.55 8.46 8.01 1pryA1 ARG 112 HA -0.01 0.05 0.45 -0.75 4.34 4.07 1pryA1 ARG 112 HB2 -0.01 0.00 0.14 -0.04 1.90 1.98 1pryA1 ARG 112 HB3 -0.01 0.00 0.20 -0.04 1.80 1.95 1pryA1 ARG 112 HG2 -0.01 0.00 -0.19 -0.04 1.67 1.43 1pryA1 ARG 112 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1pryA1 ARG 112 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1pryA1 ARG 112 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1pryA1 GLU 113 H -0.00 0.49 -0.15 -0.55 8.60 8.40 1pryA1 GLU 113 HA -0.01 0.05 0.47 -0.75 4.29 4.04 1pryA1 GLU 113 HB2 0.01 0.04 0.14 -0.04 2.09 2.23 1pryA1 GLU 113 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 1pryA1 GLU 113 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1pryA1 GLU 113 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1pryA1 LEU 114 H -0.01 0.37 -0.30 -0.55 8.37 7.89 1pryA1 LEU 114 HA -0.02 0.04 0.50 -0.75 4.35 4.11 1pryA1 LEU 114 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.60 1pryA1 LEU 114 HB3 -0.02 0.12 0.07 -0.04 1.64 1.77 1pryA1 LEU 114 HG -0.04 0.01 -0.25 -0.04 1.64 1.32 1pryA1 LEU 114 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1pryA1 LEU 114 HD23 -0.05 -0.03 -0.19 -0.04 0.89 0.58 1pryA1 VAL 115 H -0.02 0.38 -0.20 -0.55 8.24 7.86 1pryA1 VAL 115 HA -0.03 0.00 0.15 -0.75 4.13 3.50 1pryA1 VAL 115 HB -0.02 0.08 0.13 -0.04 2.12 2.26 1pryA1 VAL 115 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 1pryA1 VAL 115 HG23 -0.02 0.12 0.03 -0.04 0.95 1.04 1pryA1 PRO 116 HA -0.03 0.03 0.50 -0.51 4.44 4.42 1pryA1 PRO 116 HB2 -0.05 0.06 0.01 -0.04 2.28 2.26 1pryA1 PRO 116 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.99 1pryA1 PRO 116 HG2 -0.02 0.08 0.07 -0.04 2.03 2.11 1pryA1 PRO 116 HG3 -0.02 -0.02 0.08 -0.04 2.03 2.02 1pryA1 PRO 116 HD2 -0.02 0.11 -0.31 -0.04 3.68 3.42 1pryA1 PRO 116 HD3 -0.02 0.11 0.12 -0.04 3.65 3.82 1pryA1 ILE 117 H -0.06 0.31 -0.34 -0.55 8.25 7.61 1pryA1 ILE 117 HA -0.14 0.00 0.43 -0.75 4.18 3.72 1pryA1 ILE 117 HB -0.07 0.18 0.14 -0.04 1.89 2.10 1pryA1 ILE 117 HG12 -0.15 -0.03 0.03 -0.04 1.49 1.29 1pryA1 ILE 117 HG13 -0.08 0.02 0.06 -0.04 1.21 1.17 1pryA1 ILE 117 HG23 -0.25 -0.03 -0.05 -0.04 0.93 0.55 1pryA1 ILE 117 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 1pryA1 VAL 118 H -0.05 0.44 -0.14 -0.55 8.24 7.94 1pryA1 VAL 118 HA -0.06 0.11 0.93 -0.75 4.13 4.35 1pryA1 VAL 118 HB -0.06 0.02 0.08 -0.04 2.12 2.12 1pryA1 VAL 118 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.65 1pryA1 VAL 118 HG23 -0.04 0.06 -0.20 -0.04 0.95 0.72 1pryA1 GLU 119 H -0.04 0.34 -0.14 -0.55 8.60 8.22 1pryA1 GLU 119 HA -0.01 0.05 0.36 -0.75 4.29 3.93 1pryA1 GLU 119 HB2 -0.03 0.19 0.20 -0.04 2.09 2.41 1pryA1 GLU 119 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.87 1pryA1 GLU 119 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1pryA1 GLU 119 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.29 1pryA1 GLU 120 H -0.01 0.10 -0.24 -0.55 8.60 7.90 1pryA1 GLU 120 HA 0.05 0.09 0.35 -0.75 4.29 4.02 1pryA1 GLU 120 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 1pryA1 GLU 120 HB3 0.07 0.00 0.01 -0.04 1.99 2.03 1pryA1 GLU 120 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1pryA1 GLU 120 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 1pryA1 ARG 121 H -0.00 0.25 -0.50 -0.55 8.46 7.66 1pryA1 ARG 121 HA -0.01 0.03 0.60 -0.75 4.34 4.21 1pryA1 ARG 121 HB2 -0.07 0.12 0.19 -0.04 1.90 2.10 1pryA1 ARG 121 HB3 -0.14 -0.05 0.05 -0.04 1.80 1.61 1pryA1 ARG 121 HG2 -0.16 -0.01 -0.08 -0.04 1.67 1.39 1pryA1 ARG 121 HG3 -0.07 -0.05 -0.07 -0.04 1.67 1.44 1pryA1 ARG 121 HD2 -0.09 0.04 0.01 -0.04 3.22 3.13 1pryA1 ARG 121 HD3 -0.15 0.01 -0.02 -0.04 3.22 3.02 1pryA1 ARG 122 H 0.45 0.30 0.10 -0.55 8.46 8.76 1pryA1 ARG 122 HA 0.09 0.25 0.43 -0.75 4.34 4.35 1pryA1 ARG 122 HB2 0.26 -0.03 0.10 -0.04 1.90 2.18 1pryA1 ARG 122 HB3 0.09 -0.02 0.15 -0.04 1.80 1.98 1pryA1 ARG 122 HG2 0.12 0.06 -0.16 -0.04 1.67 1.65 1pryA1 ARG 122 HG3 0.06 -0.06 0.05 -0.04 1.67 1.68 1pryA1 ARG 122 HD2 0.02 -0.07 0.05 -0.04 3.22 3.18 1pryA1 ARG 122 HD3 0.03 0.14 0.03 -0.04 3.22 3.38 1pryA1 ASN 123 H 0.08 -0.02 -0.34 -0.55 8.53 7.70 1pryA1 ASN 123 HA 0.04 0.22 0.79 -0.75 4.76 5.05 1pryA1 ASN 123 HB2 -0.06 0.17 0.02 -0.04 2.88 2.97 1pryA1 ASN 123 HB3 0.06 -0.01 0.00 -0.04 2.79 2.80 1pryA1 ASN 123 HD21 -0.32 0.16 0.01 -0.04 7.03 6.83 1pryA1 ASN 123 HD22 -0.23 0.47 -0.15 -0.04 7.74 7.79 1pryA1 ILE 124 H -0.03 0.51 -0.32 -0.55 8.25 7.86 1pryA1 ILE 124 HA -0.10 0.15 0.90 -0.75 4.18 4.38 1pryA1 ILE 124 HB -0.06 0.25 0.13 -0.04 1.89 2.17 1pryA1 ILE 124 HG12 -0.10 -0.03 -0.09 -0.04 1.49 1.22 1pryA1 ILE 124 HG13 -0.12 -0.06 -0.23 -0.04 1.21 0.76 1pryA1 ILE 124 HG23 -0.08 -0.05 -0.23 -0.04 0.93 0.53 1pryA1 ILE 124 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.59 1pryA1 ILE 125 H -0.11 0.72 0.24 -0.55 8.25 8.55 1pryA1 ILE 125 HA -0.02 0.21 0.81 -0.75 4.18 4.43 1pryA1 ILE 125 HB -0.08 -0.06 0.22 -0.04 1.89 1.92 1pryA1 ILE 125 HG12 -0.03 0.03 -0.05 -0.04 1.49 1.40 1pryA1 ILE 125 HG13 -0.11 -0.02 -0.44 -0.04 1.21 0.60 1pryA1 ILE 125 HG23 0.08 -0.00 -0.06 -0.04 0.93 0.90 1pryA1 ILE 125 HD13 -0.23 -0.01 -0.06 -0.04 0.88 0.54 1pryA1 PRO 126 HA -0.03 0.05 0.61 -0.51 4.44 4.56 1pryA1 PRO 126 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 1pryA1 PRO 126 HB3 -0.03 -0.06 -0.02 -0.04 2.02 1.86 1pryA1 PRO 126 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.97 1pryA1 PRO 126 HG3 -0.04 0.02 -0.11 -0.04 2.03 1.85 1pryA1 PRO 126 HD2 -0.01 0.08 0.17 -0.04 3.68 3.87 1pryA1 PRO 126 HD3 -0.02 0.45 -0.01 -0.04 3.65 4.03 1pryA1 ILE 127 H -0.03 0.92 0.45 -0.55 8.25 9.03 1pryA1 ILE 127 HA -0.01 0.11 0.83 -0.75 4.18 4.35 1pryA1 ILE 127 HB -0.10 -0.03 -0.03 -0.04 1.89 1.69 1pryA1 ILE 127 HG12 0.03 -0.00 -0.07 -0.04 1.49 1.40 1pryA1 ILE 127 HG13 0.03 0.04 -0.65 -0.04 1.21 0.59 1pryA1 ILE 127 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.60 1pryA1 ILE 127 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 1pryA1 LEU 128 H -0.01 0.17 0.12 -0.55 8.37 8.10 1pryA1 LEU 128 HA -0.01 0.24 0.85 -0.75 4.35 4.67 1pryA1 LEU 128 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1pryA1 LEU 128 HB3 -0.01 0.00 0.11 -0.04 1.64 1.71 1pryA1 LEU 128 HG -0.05 0.03 -0.08 -0.04 1.64 1.49 1pryA1 LEU 128 HD13 -0.07 0.03 -0.26 -0.04 0.93 0.58 1pryA1 LEU 128 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1pryA1 GLY 129 H 0.04 0.66 0.24 -0.55 8.43 8.82 1pryA1 GLY 129 HA2 0.18 0.09 0.40 -0.51 4.01 4.17 1pryA1 GLY 129 HA3 0.07 0.08 0.11 -0.51 4.01 3.75 1pryA1 ASP 130 H 0.32 0.29 0.01 -0.55 8.40 8.47 1pryA1 ASP 130 HA 0.37 0.08 0.79 -0.75 4.63 5.12 1pryA1 ASP 130 HB2 0.40 0.08 0.04 -0.04 2.71 3.19 1pryA1 ASP 130 HB3 0.21 0.05 0.16 -0.04 2.70 3.09 1pryA1 ALA 131 H 0.17 0.19 -0.03 -0.55 8.40 8.18 1pryA1 ALA 131 HA 0.37 0.15 0.14 -0.75 4.34 4.24 1pryA1 ALA 131 HB3 0.12 0.01 -0.02 -0.04 1.41 1.49 1pryA1 THR 132 H 0.06 -0.01 -0.37 -0.55 8.28 7.41 1pryA1 THR 132 HA 0.02 0.11 0.53 -0.75 4.39 4.30 1pryA1 THR 132 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1pryA1 THR 132 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.07 1pryA1 LYS 133 H 0.08 0.48 -0.35 -0.55 8.42 8.08 1pryA1 LYS 133 HA -0.03 0.21 0.80 -0.75 4.32 4.54 1pryA1 LYS 133 HB2 0.05 -0.01 0.18 -0.04 1.87 2.05 1pryA1 LYS 133 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1pryA1 LYS 133 HG2 0.01 0.09 -0.11 -0.04 1.46 1.40 1pryA1 LYS 133 HG3 0.03 -0.15 -0.34 -0.04 1.46 0.97 1pryA1 LYS 133 HD2 0.08 -0.04 -0.00 -0.04 1.69 1.69 1pryA1 LYS 133 HD3 0.03 0.03 -0.01 -0.04 1.68 1.70 1pryA1 LYS 133 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1pryA1 LYS 133 HE3 0.04 -0.05 -0.07 -0.04 2.99 2.87 1pryA1 PRO 134 HA -0.80 0.02 0.10 -0.51 4.44 3.26 1pryA1 PRO 134 HB2 -0.09 0.10 -0.11 -0.04 2.28 2.13 1pryA1 PRO 134 HB3 0.12 0.03 -0.01 -0.04 2.02 2.11 1pryA1 PRO 134 HG2 -0.12 0.07 -0.12 -0.04 2.03 1.82 1pryA1 PRO 134 HG3 -0.02 0.02 -0.33 -0.04 2.03 1.65 1pryA1 PRO 134 HD2 -0.06 0.15 -0.06 -0.04 3.68 3.67 1pryA1 PRO 134 HD3 0.01 0.25 -0.43 -0.04 3.65 3.44 1pryA1 GLU 135 H -0.17 0.11 -0.38 -0.55 8.60 7.61 1pryA1 GLU 135 HA -0.14 0.14 0.36 -0.75 4.29 3.90 1pryA1 GLU 135 HB2 -0.09 -0.02 -0.00 -0.04 2.09 1.93 1pryA1 GLU 135 HB3 -0.08 0.02 0.04 -0.04 1.99 1.93 1pryA1 GLU 135 HG2 -0.15 -0.02 -0.03 -0.04 2.34 2.10 1pryA1 GLU 135 HG3 -0.10 0.01 -0.01 -0.04 2.34 2.20 1pryA1 GLU 136 H -0.17 0.51 -0.24 -0.55 8.60 8.15 1pryA1 GLU 136 HA -0.01 0.05 0.42 -0.75 4.29 4.00 1pryA1 GLU 136 HB2 0.06 0.02 0.08 -0.04 2.09 2.20 1pryA1 GLU 136 HB3 0.07 -0.02 0.10 -0.04 1.99 2.10 1pryA1 GLU 136 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1pryA1 GLU 136 HG3 -0.02 0.06 0.09 -0.04 2.34 2.43 1pryA1 TYR 137 H -0.43 0.41 -0.34 -0.55 8.29 7.37 1pryA1 TYR 137 HA 0.03 0.22 0.98 -0.75 4.56 5.03 1pryA1 TYR 137 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.05 1pryA1 TYR 137 HB3 0.02 0.05 -0.04 -0.04 2.98 2.96 1pryA1 TYR 137 HD2 -0.09 -0.02 -0.16 -0.04 7.15 6.84 1pryA1 TYR 137 HE2 0.06 -0.04 -0.35 -0.04 6.85 6.47 1pryA1 ARG 138 H 0.04 0.40 -0.31 -0.55 8.46 8.05 1pryA1 ARG 138 HA 0.29 0.14 0.35 -0.75 4.34 4.36 1pryA1 ARG 138 HB2 0.04 -0.01 0.14 -0.04 1.90 2.03 1pryA1 ARG 138 HB3 0.04 0.01 0.14 -0.04 1.80 1.94 1pryA1 ARG 138 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.57 1pryA1 ARG 138 HG3 0.05 0.00 -0.34 -0.04 1.67 1.34 1pryA1 ARG 138 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 1pryA1 ARG 138 HD3 0.18 0.10 0.07 -0.04 3.22 3.53 1pryA1 ALA 139 H 0.06 0.09 -0.17 -0.55 8.40 7.82 1pryA1 ALA 139 HA 0.04 0.10 0.45 -0.75 4.34 4.17 1pryA1 ALA 139 HB3 0.04 -0.01 0.04 -0.04 1.41 1.43 1pryA1 LEU 140 H 0.05 0.32 -0.52 -0.55 8.37 7.67 1pryA1 LEU 140 HA 0.03 0.16 0.71 -0.75 4.35 4.49 1pryA1 LEU 140 HB2 0.04 0.04 -0.00 -0.04 1.64 1.68 1pryA1 LEU 140 HB3 0.04 -0.01 0.07 -0.04 1.64 1.71 1pryA1 LEU 140 HG 0.06 -0.10 -0.12 -0.04 1.64 1.43 1pryA1 LEU 140 HD13 0.06 -0.01 0.00 -0.04 0.93 0.94 1pryA1 LEU 140 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 1pryA1 VAL 141 H -0.10 0.37 -0.13 -0.55 8.24 7.83 1pryA1 VAL 141 HA -1.08 0.09 0.90 -0.75 4.13 3.29 1pryA1 VAL 141 HB -0.63 0.03 -0.03 -0.04 2.12 1.46 1pryA1 VAL 141 HG13 -0.86 0.03 -0.12 -0.04 0.97 -0.03 1pryA1 VAL 141 HG23 -0.31 -0.04 -0.22 -0.04 0.95 0.34 1pryA1 THR 142 H -0.62 0.08 0.07 -0.55 8.28 7.26 1pryA1 THR 142 HA 0.01 0.19 0.81 -0.75 4.39 4.64 1pryA1 THR 142 HB 0.07 -0.06 0.16 -0.04 4.32 4.45 1pryA1 THR 142 HG23 0.06 0.00 -0.09 -0.04 1.22 1.14 1pryA1 LYS 143 H 0.08 0.04 0.13 -0.55 8.42 8.12 1pryA1 LYS 143 HA 0.16 0.36 0.66 -0.75 4.32 4.74 1pryA1 LYS 143 HB2 0.08 -0.09 0.11 -0.04 1.87 1.92 1pryA1 LYS 143 HB3 0.09 0.01 0.01 -0.04 1.79 1.86 1pryA1 LYS 143 HG2 0.09 -0.03 0.07 -0.04 1.46 1.55 1pryA1 LYS 143 HG3 0.06 -0.07 0.03 -0.04 1.46 1.44 1pryA1 LYS 143 HD2 0.06 -0.07 -0.19 -0.04 1.69 1.46 1pryA1 LYS 143 HD3 0.10 0.11 -0.21 -0.04 1.68 1.64 1pryA1 LYS 143 HE2 0.03 -0.11 -0.02 -0.04 2.99 2.85 1pryA1 LYS 143 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 1pryA1 VAL 144 H 0.14 0.60 0.38 -0.55 8.24 8.81 1pryA1 VAL 144 HA 0.13 0.18 0.97 -0.75 4.13 4.65 1pryA1 VAL 144 HB 0.14 0.01 -0.15 -0.04 2.12 2.08 1pryA1 VAL 144 HG13 0.20 0.07 -0.33 -0.04 0.97 0.87 1pryA1 VAL 144 HG23 0.16 -0.02 -0.21 -0.04 0.95 0.83 1pryA1 ASP 145 H 0.09 0.23 0.30 -0.55 8.40 8.48 1pryA1 ASP 145 HA 0.09 0.09 0.75 -0.75 4.63 4.80 1pryA1 ASP 145 HB2 0.05 0.12 0.26 -0.04 2.71 3.10 1pryA1 ASP 145 HB3 0.07 0.03 0.14 -0.04 2.70 2.90 1pryA1 VAL 146 H 0.10 0.33 0.17 -0.55 8.24 8.29 1pryA1 VAL 146 HA 0.13 0.33 0.94 -0.75 4.13 4.77 1pryA1 VAL 146 HB 0.04 -0.04 -0.03 -0.04 2.12 2.05 1pryA1 VAL 146 HG13 0.06 -0.05 -0.31 -0.04 0.97 0.63 1pryA1 VAL 146 HG23 0.02 -0.02 -0.35 -0.04 0.95 0.55 1pryA1 ILE 147 H 0.10 0.64 0.39 -0.55 8.25 8.83 1pryA1 ILE 147 HA 0.12 0.23 0.88 -0.75 4.18 4.66 1pryA1 ILE 147 HB 0.09 -0.05 0.17 -0.04 1.89 2.05 1pryA1 ILE 147 HG12 0.17 0.02 0.01 -0.04 1.49 1.64 1pryA1 ILE 147 HG13 0.16 0.01 -0.20 -0.04 1.21 1.14 1pryA1 ILE 147 HG23 0.09 -0.00 -0.13 -0.04 0.93 0.85 1pryA1 ILE 147 HD13 0.20 0.01 -0.25 -0.04 0.88 0.80 1pryA1 PHE 148 H 0.11 0.62 0.24 -0.55 8.34 8.76 1pryA1 PHE 148 HA -0.09 0.24 1.03 -0.75 4.62 5.05 1pryA1 PHE 148 HB2 -0.19 0.04 -0.09 -0.04 3.15 2.87 1pryA1 PHE 148 HB3 -0.59 -0.05 0.01 -0.04 3.06 2.39 1pryA1 PHE 148 HD2 -0.54 0.02 -0.24 -0.04 7.28 6.48 1pryA1 PHE 148 HE2 -0.00 -0.01 -0.17 -0.04 7.38 7.16 1pryA1 PHE 148 HZ 0.02 -0.14 -0.13 -0.04 7.32 7.02 1pryA1 GLU 149 H -0.74 0.53 0.31 -0.55 8.60 8.15 1pryA1 GLU 149 HA -0.02 0.23 1.16 -0.75 4.29 4.91 1pryA1 GLU 149 HB2 -0.03 0.04 -0.11 -0.04 2.09 1.96 1pryA1 GLU 149 HB3 -0.14 0.04 0.14 -0.04 1.99 1.99 1pryA1 GLU 149 HG2 -0.04 -0.10 -0.24 -0.04 2.34 1.92 1pryA1 GLU 149 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.26 1pryA1 ASP 150 H 0.11 0.78 0.19 -0.55 8.40 8.93 1pryA1 ASP 150 HA 0.03 0.15 0.77 -0.75 4.63 4.82 1pryA1 ASP 150 HB2 0.25 -0.03 -0.08 -0.04 2.71 2.82 1pryA1 ASP 150 HB3 0.32 0.11 0.22 -0.04 2.70 3.31 1pryA1 VAL 151 H 0.03 0.33 -0.00 -0.55 8.24 8.05 1pryA1 VAL 151 HA 0.06 0.11 0.81 -0.75 4.13 4.36 1pryA1 VAL 151 HB 0.03 0.02 0.07 -0.04 2.12 2.20 1pryA1 VAL 151 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.77 1pryA1 VAL 151 HG23 0.08 0.00 -0.26 -0.04 0.95 0.73 1pryA1 ALA 152 H 0.04 0.19 0.05 -0.55 8.40 8.14 1pryA1 ALA 152 HA 0.02 0.10 0.58 -0.75 4.34 4.28 1pryA1 ALA 152 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 1pryA1 GLN 153 H -0.00 0.44 0.11 -0.55 8.47 8.47 1pryA1 GLN 153 HA -0.02 0.29 0.88 -0.75 4.36 4.76 1pryA1 GLN 153 HB2 -0.02 -0.04 -0.14 -0.04 2.15 1.90 1pryA1 GLN 153 HB3 -0.03 -0.05 -0.05 -0.04 2.02 1.84 1pryA1 GLN 153 HG2 -0.05 0.14 -0.05 -0.04 2.40 2.40 1pryA1 GLN 153 HG3 -0.03 -0.11 -0.39 -0.04 2.39 1.82 1pryA1 GLN 153 HE21 -0.14 -0.06 -0.05 -0.04 6.97 6.68 1pryA1 GLN 153 HE22 -0.08 -0.02 -0.08 -0.04 7.69 7.47 1pryA1 PRO 154 HA -0.02 0.08 0.45 -0.51 4.44 4.44 1pryA1 PRO 154 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.25 1pryA1 PRO 154 HB3 -0.02 0.15 0.21 -0.04 2.02 2.32 1pryA1 PRO 154 HG2 -0.02 0.01 0.13 -0.04 2.03 2.11 1pryA1 PRO 154 HG3 -0.02 0.19 0.18 -0.04 2.03 2.34 1pryA1 PRO 154 HD2 -0.03 0.01 0.20 -0.04 3.68 3.83 1pryA1 PRO 154 HD3 -0.02 0.19 0.31 -0.04 3.65 4.09 1pryA1 THR 155 H -0.02 0.12 -0.20 -0.55 8.28 7.63 1pryA1 THR 155 HA -0.02 0.23 0.87 -0.75 4.39 4.72 1pryA1 THR 155 HB -0.02 -0.03 0.18 -0.04 4.32 4.41 1pryA1 THR 155 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 1pryA1 GLN 156 H -0.02 0.52 -0.42 -0.55 8.47 8.00 1pryA1 GLN 156 HA -0.00 -0.01 0.22 -0.75 4.36 3.81 1pryA1 GLN 156 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 1pryA1 GLN 156 HB3 -0.00 0.04 0.18 -0.04 2.02 2.20 1pryA1 GLN 156 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 1pryA1 GLN 156 HG3 -0.02 -0.03 -0.14 -0.04 2.39 2.15 1pryA1 GLN 156 HE21 0.00 -0.14 0.06 -0.04 6.97 6.85 1pryA1 GLN 156 HE22 -0.00 0.25 -0.02 -0.04 7.69 7.87 1pryA1 ALA 157 H -0.03 0.15 -0.21 -0.55 8.40 7.76 1pryA1 ALA 157 HA -0.03 0.11 0.56 -0.75 4.34 4.22 1pryA1 ALA 157 HB3 -0.05 0.02 0.01 -0.04 1.41 1.36 1pryA1 LYS 158 H -0.02 0.11 -0.14 -0.55 8.42 7.82 1pryA1 LYS 158 HA -0.03 0.08 0.44 -0.75 4.32 4.06 1pryA1 LYS 158 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 1pryA1 LYS 158 HB3 -0.02 0.05 0.16 -0.04 1.79 1.93 1pryA1 LYS 158 HG2 -0.03 0.03 -0.23 -0.04 1.46 1.19 1pryA1 LYS 158 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.37 1pryA1 LYS 158 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 1pryA1 LYS 158 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 1pryA1 LYS 158 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1pryA1 LYS 158 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1pryA1 ILE 159 H -0.00 0.54 -0.16 -0.55 8.25 8.07 1pryA1 ILE 159 HA 0.01 0.08 0.40 -0.75 4.18 3.92 1pryA1 ILE 159 HB 0.02 0.12 0.05 -0.04 1.89 2.03 1pryA1 ILE 159 HG12 0.01 0.00 -0.15 -0.04 1.49 1.31 1pryA1 ILE 159 HG13 -0.00 0.17 -0.16 -0.04 1.21 1.17 1pryA1 ILE 159 HG23 0.06 0.04 -0.24 -0.04 0.93 0.75 1pryA1 ILE 159 HD13 0.00 -0.05 -0.21 -0.04 0.88 0.58 1pryA1 LEU 160 H 0.03 0.40 -0.31 -0.55 8.37 7.94 1pryA1 LEU 160 HA 0.08 -0.00 0.35 -0.75 4.35 4.02 1pryA1 LEU 160 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 1pryA1 LEU 160 HB3 0.09 0.15 0.14 -0.04 1.64 1.97 1pryA1 LEU 160 HG 0.18 0.04 -0.27 -0.04 1.64 1.54 1pryA1 LEU 160 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1pryA1 LEU 160 HD23 -0.20 -0.02 -0.15 -0.04 0.89 0.48 1pryA1 ILE 161 H 0.06 0.49 -0.06 -0.55 8.25 8.19 1pryA1 ILE 161 HA -0.17 0.05 0.45 -0.75 4.18 3.76 1pryA1 ILE 161 HB -0.14 0.01 0.14 -0.04 1.89 1.86 1pryA1 ILE 161 HG12 -0.20 0.02 0.02 -0.04 1.49 1.28 1pryA1 ILE 161 HG13 0.22 -0.02 0.02 -0.04 1.21 1.39 1pryA1 ILE 161 HG23 -0.76 0.00 -0.12 -0.04 0.93 0.01 1pryA1 ILE 161 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1pryA1 ASP 162 H -0.07 0.75 -0.11 -0.55 8.40 8.42 1pryA1 ASP 162 HA -0.17 0.02 0.30 -0.75 4.63 4.03 1pryA1 ASP 162 HB2 -0.04 0.08 0.16 -0.04 2.71 2.87 1pryA1 ASP 162 HB3 -0.07 -0.06 0.01 -0.04 2.70 2.54 1pryA1 ASN 163 H 0.03 0.62 -0.09 -0.55 8.53 8.55 1pryA1 ASN 163 HA 0.08 0.00 0.51 -0.75 4.76 4.60 1pryA1 ASN 163 HB2 0.14 0.12 0.11 -0.04 2.88 3.21 1pryA1 ASN 163 HB3 0.25 -0.04 -0.05 -0.04 2.79 2.91 1pryA1 ASN 163 HD21 0.19 0.16 0.10 -0.04 7.03 7.44 1pryA1 ASN 163 HD22 0.11 0.39 0.12 -0.04 7.74 8.32 1pryA1 ALA 164 H 0.07 0.51 -0.29 -0.55 8.40 8.15 1pryA1 ALA 164 HA 0.18 -0.06 0.50 -0.75 4.34 4.20 1pryA1 ALA 164 HB3 0.32 0.02 0.04 -0.04 1.41 1.74 1pryA1 LYS 165 H -0.19 0.66 -0.03 -0.55 8.42 8.31 1pryA1 LYS 165 HA -0.01 0.05 0.45 -0.75 4.32 4.07 1pryA1 LYS 165 HB2 -0.20 0.08 0.15 -0.04 1.87 1.85 1pryA1 LYS 165 HB3 -0.14 -0.06 -0.02 -0.04 1.79 1.54 1pryA1 LYS 165 HG2 -0.19 -0.01 0.02 -0.04 1.46 1.24 1pryA1 LYS 165 HG3 -0.78 0.10 0.02 -0.04 1.46 0.76 1pryA1 LYS 165 HD2 -0.29 -0.05 -0.10 -0.04 1.69 1.21 1pryA1 LYS 165 HD3 -0.17 -0.03 -0.02 -0.04 1.68 1.41 1pryA1 LYS 165 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.81 1pryA1 LYS 165 HE3 -0.53 -0.01 -0.06 -0.04 2.99 2.35 1pryA1 ALA 166 H -0.18 0.27 -0.40 -0.55 8.40 7.55 1pryA1 ALA 166 HA -0.31 0.05 0.39 -0.75 4.34 3.72 1pryA1 ALA 166 HB3 -0.74 -0.03 -0.01 -0.04 1.41 0.60 1pryA1 TYR 167 H -0.03 0.34 -0.08 -0.55 8.29 7.97 1pryA1 TYR 167 HA 0.02 0.22 0.91 -0.75 4.56 4.95 1pryA1 TYR 167 HB2 0.07 0.01 -0.05 -0.04 3.06 3.06 1pryA1 TYR 167 HB3 0.04 0.04 -0.03 -0.04 2.98 2.99 1pryA1 TYR 167 HD2 0.04 0.03 -0.18 -0.04 7.15 7.00 1pryA1 TYR 167 HE2 -0.07 -0.01 -0.10 -0.04 6.85 6.62 1pryA1 LEU 168 H 0.13 0.32 0.13 -0.55 8.37 8.41 1pryA1 LEU 168 HA 0.15 0.04 0.50 -0.75 4.35 4.29 1pryA1 LEU 168 HB2 0.20 -0.15 0.06 -0.04 1.64 1.70 1pryA1 LEU 168 HB3 0.18 0.10 0.06 -0.04 1.64 1.94 1pryA1 LEU 168 HG 0.13 0.25 -0.21 -0.04 1.64 1.76 1pryA1 LEU 168 HD13 0.14 0.02 -0.24 -0.04 0.93 0.80 1pryA1 LEU 168 HD23 0.26 -0.05 -0.37 -0.04 0.89 0.69 1pryA1 LYS 169 H 0.10 0.54 0.31 -0.55 8.42 8.82 1pryA1 LYS 169 HA 0.06 -0.01 0.51 -0.75 4.32 4.13 1pryA1 LYS 169 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 1pryA1 LYS 169 HB3 0.04 0.05 0.06 -0.04 1.79 1.90 1pryA1 LYS 169 HG2 0.06 -0.05 -0.02 -0.04 1.46 1.41 1pryA1 LYS 169 HG3 0.08 0.14 -0.07 -0.04 1.46 1.57 1pryA1 LYS 169 HD2 0.07 -0.02 -0.14 -0.04 1.69 1.55 1pryA1 LYS 169 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1pryA1 LYS 169 HE2 0.06 -0.02 -0.10 -0.04 2.99 2.89 1pryA1 LYS 169 HE3 0.08 0.03 -0.34 -0.04 2.99 2.72 1pryA1 ARG 170 H 0.02 0.06 0.17 -0.55 8.46 8.16 1pryA1 ARG 170 HA -0.01 0.16 0.56 -0.75 4.34 4.30 1pryA1 ARG 170 HB2 -0.00 -0.07 0.09 -0.04 1.90 1.87 1pryA1 ARG 170 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 1pryA1 ARG 170 HG2 0.00 0.05 0.10 -0.04 1.67 1.78 1pryA1 ARG 170 HG3 -0.00 -0.06 0.07 -0.04 1.67 1.63 1pryA1 ARG 170 HD2 -0.04 0.19 -0.00 -0.04 3.22 3.33 1pryA1 ARG 170 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.11 1pryA1 GLY 171 H -0.06 0.45 0.21 -0.55 8.43 8.48 1pryA1 GLY 171 HA2 -0.11 -0.02 0.44 -0.51 4.01 3.81 1pryA1 GLY 171 HA3 -0.04 0.02 0.64 -0.51 4.01 4.12 1pryA1 GLY 172 H -0.01 0.49 -0.49 -0.55 8.43 7.87 1pryA1 GLY 172 HA2 0.06 0.08 0.54 -0.51 4.01 4.17 1pryA1 GLY 172 HA3 0.06 0.06 0.34 -0.51 4.01 3.96 1pryA1 TYR 173 H 0.21 0.51 0.41 -0.55 8.29 8.87 1pryA1 TYR 173 HA 0.02 0.17 1.10 -0.75 4.56 5.09 1pryA1 TYR 173 HB2 -0.01 -0.02 0.16 -0.04 3.06 3.15 1pryA1 TYR 173 HB3 -0.02 0.01 0.10 -0.04 2.98 3.03 1pryA1 TYR 173 HD2 -0.01 0.06 0.03 -0.04 7.15 7.19 1pryA1 TYR 173 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.74 1pryA1 GLY 174 H -0.02 0.55 0.32 -0.55 8.43 8.73 1pryA1 GLY 174 HA2 0.01 0.24 1.00 -0.51 4.01 4.75 1pryA1 GLY 174 HA3 -0.18 -0.04 0.36 -0.51 4.01 3.63 1pryA1 MET 175 H -0.08 0.66 0.41 -0.55 8.47 8.92 1pryA1 MET 175 HA -0.05 0.40 1.01 -0.75 4.52 5.12 1pryA1 MET 175 HB2 -0.01 -0.12 0.15 -0.04 2.15 2.13 1pryA1 MET 175 HB3 0.01 -0.03 0.08 -0.04 2.03 2.05 1pryA1 MET 175 HG2 0.06 0.11 -0.07 -0.04 2.63 2.69 1pryA1 MET 175 HG3 0.10 0.02 -0.26 -0.04 2.56 2.38 1pryA1 MET 175 HE3 0.19 0.02 -0.03 -0.04 2.10 2.25 1pryA1 ILE 176 H -0.09 0.47 0.29 -0.55 8.25 8.37 1pryA1 ILE 176 HA -0.35 0.22 1.06 -0.75 4.18 4.36 1pryA1 ILE 176 HB -0.13 0.06 -0.17 -0.04 1.89 1.61 1pryA1 ILE 176 HG12 -0.02 -0.05 -0.44 -0.04 1.49 0.94 1pryA1 ILE 176 HG13 -0.09 0.04 -0.04 -0.04 1.21 1.08 1pryA1 ILE 176 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 1pryA1 ILE 176 HD13 -0.06 -0.01 -0.20 -0.04 0.88 0.57 1pryA1 ALA 177 H -0.24 0.63 0.32 -0.55 8.40 8.56 1pryA1 ALA 177 HA 0.02 0.16 0.87 -0.75 4.34 4.64 1pryA1 ALA 177 HB3 0.07 -0.02 0.06 -0.04 1.41 1.48 1pryA1 VAL 178 H 0.10 0.85 0.34 -0.55 8.24 8.98 1pryA1 VAL 178 HA 0.07 0.13 0.82 -0.75 4.13 4.40 1pryA1 VAL 178 HB 0.37 -0.02 0.13 -0.04 2.12 2.55 1pryA1 VAL 178 HG13 0.26 -0.02 -0.28 -0.04 0.97 0.89 1pryA1 VAL 178 HG23 0.13 0.04 -0.20 -0.04 0.95 0.87 1pryA1 LYS 179 H -0.04 0.21 0.08 -0.55 8.42 8.12 1pryA1 LYS 179 HA -0.74 0.22 0.85 -0.75 4.32 3.90 1pryA1 LYS 179 HB2 -0.20 0.04 0.06 -0.04 1.87 1.74 1pryA1 LYS 179 HB3 -0.08 -0.06 0.16 -0.04 1.79 1.77 1pryA1 LYS 179 HG2 -0.11 -0.19 -0.14 -0.04 1.46 0.97 1pryA1 LYS 179 HG3 -0.29 0.13 0.03 -0.04 1.46 1.29 1pryA1 LYS 179 HD2 0.11 0.03 -0.01 -0.04 1.69 1.78 1pryA1 LYS 179 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1pryA1 LYS 179 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 1pryA1 LYS 179 HE3 0.10 0.04 -0.02 -0.04 2.99 3.06 1pryA1 SER 180 H -0.04 0.72 0.30 -0.55 8.46 8.89 1pryA1 SER 180 HA -0.16 0.01 0.27 -0.75 4.49 3.85 1pryA1 SER 180 HB2 -0.44 0.05 0.16 -0.04 3.95 3.68 1pryA1 SER 180 HB3 -0.16 -0.01 0.21 -0.04 3.93 3.94 1pryA1 ARG 181 H -0.08 0.16 -0.15 -0.55 8.46 7.84 1pryA1 ARG 181 HA -0.06 0.18 0.06 -0.75 4.34 3.77 1pryA1 ARG 181 HB2 -0.02 -0.01 -0.04 -0.04 1.90 1.79 1pryA1 ARG 181 HB3 -0.02 0.02 0.01 -0.04 1.80 1.77 1pryA1 ARG 181 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.59 1pryA1 ARG 181 HG3 -0.00 0.03 0.01 -0.04 1.67 1.66 1pryA1 ARG 181 HD2 -0.02 0.05 0.06 -0.04 3.22 3.27 1pryA1 ARG 181 HD3 -0.05 0.07 -0.04 -0.04 3.22 3.16 1pryA1 SER 182 H -0.05 0.33 -0.52 -0.55 8.46 7.67 1pryA1 SER 182 HA -0.01 0.11 0.43 -0.75 4.49 4.26 1pryA1 SER 182 HB2 -0.00 0.09 -0.17 -0.04 3.95 3.82 1pryA1 SER 182 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.82 1pryA1 ILE 183 H -0.04 0.40 -0.24 -0.55 8.25 7.81 1pryA1 ILE 183 HA -0.02 0.06 0.80 -0.75 4.18 4.27 1pryA1 ILE 183 HB -0.05 0.10 0.13 -0.04 1.89 2.03 1pryA1 ILE 183 HG12 -0.02 0.07 0.02 -0.04 1.49 1.52 1pryA1 ILE 183 HG13 -0.01 -0.03 -0.15 -0.04 1.21 0.98 1pryA1 ILE 183 HG23 -0.03 0.00 -0.02 -0.04 0.93 0.84 1pryA1 ILE 183 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 1pryA1 ASP 184 H -0.05 0.36 -0.06 -0.55 8.40 8.10 1pryA1 ASP 184 HA -0.03 0.07 0.62 -0.75 4.63 4.53 1pryA1 ASP 184 HB2 -0.04 0.12 -0.31 -0.04 2.71 2.44 1pryA1 ASP 184 HB3 -0.06 -0.02 0.04 -0.04 2.70 2.62 1pryA1 VAL 185 H -0.03 0.18 0.10 -0.55 8.24 7.95 1pryA1 VAL 185 HA -0.03 0.07 0.41 -0.75 4.13 3.82 1pryA1 VAL 185 HB -0.01 0.01 0.10 -0.04 2.12 2.18 1pryA1 VAL 185 HG13 -0.01 0.01 0.06 -0.04 0.97 0.98 1pryA1 VAL 185 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.84 1pryA1 THR 186 H -0.03 -0.05 -0.26 -0.55 8.28 7.40 1pryA1 THR 186 HA -0.02 0.15 0.52 -0.75 4.39 4.28 1pryA1 THR 186 HB -0.02 0.03 0.01 -0.04 4.32 4.31 1pryA1 THR 186 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 1pryA1 LYS 187 H -0.04 -0.03 -0.10 -0.55 8.42 7.70 1pryA1 LYS 187 HA -0.03 0.01 0.31 -0.75 4.32 3.86 1pryA1 LYS 187 HB2 -0.06 0.04 -0.02 -0.04 1.87 1.80 1pryA1 LYS 187 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.66 1pryA1 LYS 187 HG2 -0.03 0.02 0.00 -0.04 1.46 1.41 1pryA1 LYS 187 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 1pryA1 LYS 187 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 1pryA1 LYS 187 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.52 1pryA1 LYS 187 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1pryA1 LYS 187 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1pryA1 GLU 188 H -0.04 0.07 0.16 -0.55 8.60 8.24 1pryA1 GLU 188 HA -0.05 0.22 0.58 -0.75 4.29 4.29 1pryA1 GLU 188 HB2 -0.03 -0.06 0.17 -0.04 2.09 2.13 1pryA1 GLU 188 HB3 -0.03 -0.13 0.05 -0.04 1.99 1.84 1pryA1 GLU 188 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 1pryA1 GLU 188 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1pryA1 PRO 189 HA -0.42 0.09 0.44 -0.51 4.44 4.03 1pryA1 PRO 189 HB2 -0.06 0.00 0.09 -0.04 2.28 2.28 1pryA1 PRO 189 HB3 -0.23 0.00 0.11 -0.04 2.02 1.86 1pryA1 PRO 189 HG2 -0.03 0.04 0.13 -0.04 2.03 2.13 1pryA1 PRO 189 HG3 -0.09 0.09 0.12 -0.04 2.03 2.11 1pryA1 PRO 189 HD2 -0.05 0.07 0.25 -0.04 3.68 3.91 1pryA1 PRO 189 HD3 -0.07 0.33 0.25 -0.04 3.65 4.13 1pryA1 GLU 190 H -0.05 0.15 -0.19 -0.55 8.60 7.97 1pryA1 GLU 190 HA 0.18 0.08 0.34 -0.75 4.29 4.14 1pryA1 GLU 190 HB2 0.07 0.03 0.06 -0.04 2.09 2.21 1pryA1 GLU 190 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1pryA1 GLU 190 HG2 0.07 0.00 -0.19 -0.04 2.34 2.18 1pryA1 GLU 190 HG3 0.09 0.03 0.00 -0.04 2.34 2.42 1pryA1 GLN 191 H -0.04 0.10 -0.27 -0.55 8.47 7.71 1pryA1 GLN 191 HA 0.01 0.09 0.54 -0.75 4.36 4.25 1pryA1 GLN 191 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 1pryA1 GLN 191 HB3 -0.05 0.12 0.10 -0.04 2.02 2.16 1pryA1 GLN 191 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.33 1pryA1 GLN 191 HG3 -0.02 0.01 -0.20 -0.04 2.39 2.14 1pryA1 GLN 191 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1pryA1 GLN 191 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1pryA1 VAL 192 H -0.15 0.54 -0.11 -0.55 8.24 7.97 1pryA1 VAL 192 HA -0.07 0.03 0.45 -0.75 4.13 3.78 1pryA1 VAL 192 HB -0.42 0.08 0.13 -0.04 2.12 1.86 1pryA1 VAL 192 HG13 -0.12 0.01 -0.10 -0.04 0.97 0.72 1pryA1 VAL 192 HG23 -0.13 0.04 -0.07 -0.04 0.95 0.75 1pryA1 PHE 193 H -0.26 0.65 -0.12 -0.55 8.34 8.06 1pryA1 PHE 193 HA 0.20 -0.01 0.41 -0.75 4.62 4.47 1pryA1 PHE 193 HB2 0.08 0.10 0.07 -0.04 3.15 3.36 1pryA1 PHE 193 HB3 0.22 -0.01 -0.03 -0.04 3.06 3.19 1pryA1 PHE 193 HD2 0.13 -0.02 -0.15 -0.04 7.28 7.20 1pryA1 PHE 193 HE2 0.04 -0.02 -0.18 -0.04 7.38 7.17 1pryA1 PHE 193 HZ 0.00 0.00 -0.56 -0.04 7.32 6.73 1pryA1 LYS 194 H 0.13 0.38 -0.33 -0.55 8.42 8.05 1pryA1 LYS 194 HA 0.14 0.03 0.44 -0.75 4.32 4.17 1pryA1 LYS 194 HB2 0.08 -0.00 0.11 -0.04 1.87 2.02 1pryA1 LYS 194 HB3 0.06 0.08 0.24 -0.04 1.79 2.13 1pryA1 LYS 194 HG2 0.04 0.01 -0.26 -0.04 1.46 1.21 1pryA1 LYS 194 HG3 0.05 -0.02 0.01 -0.04 1.46 1.46 1pryA1 LYS 194 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1pryA1 LYS 194 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1pryA1 LYS 194 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1pryA1 LYS 194 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1pryA1 GLU 195 H 0.05 0.47 -0.17 -0.55 8.60 8.41 1pryA1 GLU 195 HA 0.02 0.05 0.52 -0.75 4.29 4.12 1pryA1 GLU 195 HB2 -0.00 0.10 0.18 -0.04 2.09 2.33 1pryA1 GLU 195 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1pryA1 GLU 195 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1pryA1 GLU 195 HG3 0.01 0.11 0.05 -0.04 2.34 2.47 1pryA1 VAL 196 H 0.04 0.63 -0.03 -0.55 8.24 8.34 1pryA1 VAL 196 HA -0.08 -0.03 0.47 -0.75 4.13 3.74 1pryA1 VAL 196 HB -0.03 0.10 0.11 -0.04 2.12 2.27 1pryA1 VAL 196 HG13 -0.54 -0.02 -0.14 -0.04 0.97 0.23 1pryA1 VAL 196 HG23 0.03 0.04 -0.01 -0.04 0.95 0.97 1pryA1 GLU 197 H 0.06 0.62 -0.19 -0.55 8.60 8.54 1pryA1 GLU 197 HA -0.08 -0.01 0.35 -0.75 4.29 3.78 1pryA1 GLU 197 HB2 0.36 -0.01 0.07 -0.04 2.09 2.48 1pryA1 GLU 197 HB3 0.14 0.11 0.14 -0.04 1.99 2.33 1pryA1 GLU 197 HG2 0.10 0.03 -0.18 -0.04 2.34 2.25 1pryA1 GLU 197 HG3 0.13 -0.05 0.01 -0.04 2.34 2.39 1pryA1 ARG 198 H 0.03 0.50 -0.19 -0.55 8.46 8.24 1pryA1 ARG 198 HA 0.03 0.04 0.45 -0.75 4.34 4.11 1pryA1 ARG 198 HB2 0.03 0.03 0.13 -0.04 1.90 2.05 1pryA1 ARG 198 HB3 0.02 0.05 0.17 -0.04 1.80 1.99 1pryA1 ARG 198 HG2 0.01 -0.00 -0.21 -0.04 1.67 1.43 1pryA1 ARG 198 HG3 0.02 -0.00 0.02 -0.04 1.67 1.66 1pryA1 ARG 198 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1pryA1 ARG 198 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1pryA1 LEU 199 H -0.01 0.62 -0.04 -0.55 8.37 8.40 1pryA1 LEU 199 HA 0.01 0.03 0.40 -0.75 4.35 4.03 1pryA1 LEU 199 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1pryA1 LEU 199 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 1pryA1 LEU 199 HG -0.01 -0.02 -0.18 -0.04 1.64 1.40 1pryA1 LEU 199 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 1pryA1 LEU 199 HD23 -0.02 -0.04 -0.02 -0.04 0.89 0.77 1pryA1 LEU 200 H -0.02 0.62 -0.15 -0.55 8.37 8.27 1pryA1 LEU 200 HA 0.19 -0.01 0.38 -0.75 4.35 4.15 1pryA1 LEU 200 HB2 -0.02 0.13 0.09 -0.04 1.64 1.80 1pryA1 LEU 200 HB3 0.16 -0.05 -0.06 -0.04 1.64 1.65 1pryA1 LEU 200 HG -0.16 0.10 0.03 -0.04 1.64 1.57 1pryA1 LEU 200 HD13 -0.41 -0.02 -0.14 -0.04 0.93 0.31 1pryA1 LEU 200 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.83 1pryA1 SER 201 H 0.06 0.53 -0.20 -0.55 8.46 8.30 1pryA1 SER 201 HA 0.10 0.22 0.40 -0.75 4.49 4.46 1pryA1 SER 201 HB2 0.04 0.08 0.12 -0.04 3.95 4.16 1pryA1 SER 201 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 1pryA1 GLU 202 H 0.05 0.30 -0.43 -0.55 8.60 7.97 1pryA1 GLU 202 HA 0.01 0.02 0.58 -0.75 4.29 4.15 1pryA1 GLU 202 HB2 0.03 0.15 0.08 -0.04 2.09 2.30 1pryA1 GLU 202 HB3 0.02 -0.07 0.04 -0.04 1.99 1.93 1pryA1 GLU 202 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 1pryA1 GLU 202 HG3 0.02 0.14 0.07 -0.04 2.34 2.52 1pryA1 TYR 203 H 0.07 0.40 -0.17 -0.55 8.29 8.04 1pryA1 TYR 203 HA -0.17 0.18 0.98 -0.75 4.56 4.80 1pryA1 TYR 203 HB2 -0.23 -0.07 -0.06 -0.04 3.06 2.65 1pryA1 TYR 203 HB3 -0.52 0.01 0.09 -0.04 2.98 2.52 1pryA1 TYR 203 HD2 -1.31 -0.01 -0.07 -0.04 7.15 5.72 1pryA1 TYR 203 HE2 -0.28 -0.02 -0.08 -0.04 6.85 6.44 1pryA1 PHE 204 H 0.12 0.54 0.24 -0.55 8.34 8.69 1pryA1 PHE 204 HA -0.15 0.22 0.74 -0.75 4.62 4.68 1pryA1 PHE 204 HB2 0.03 -0.05 -0.21 -0.04 3.15 2.89 1pryA1 PHE 204 HB3 0.01 0.02 -0.12 -0.04 3.06 2.93 1pryA1 PHE 204 HD2 0.04 0.09 -0.31 -0.04 7.28 7.06 1pryA1 PHE 204 HE2 0.11 -0.02 -0.21 -0.04 7.38 7.23 1pryA1 PHE 204 HZ 0.13 0.06 -0.23 -0.04 7.32 7.24 1pryA1 GLU 205 H 0.09 0.50 0.27 -0.55 8.60 8.92 1pryA1 GLU 205 HA 0.05 0.11 0.74 -0.75 4.29 4.44 1pryA1 GLU 205 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 1pryA1 GLU 205 HB3 0.03 -0.06 0.14 -0.04 1.99 2.05 1pryA1 GLU 205 HG2 0.04 0.07 -0.17 -0.04 2.34 2.23 1pryA1 GLU 205 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1pryA1 VAL 206 H 0.08 0.21 0.04 -0.55 8.24 8.02 1pryA1 VAL 206 HA 0.08 0.08 0.81 -0.75 4.13 4.34 1pryA1 VAL 206 HB 0.09 0.01 0.12 -0.04 2.12 2.30 1pryA1 VAL 206 HG13 0.16 -0.01 -0.17 -0.04 0.97 0.91 1pryA1 VAL 206 HG23 0.10 0.02 -0.10 -0.04 0.95 0.93 1pryA1 ILE 207 H 0.07 0.60 0.42 -0.55 8.25 8.79 1pryA1 ILE 207 HA 0.06 0.10 0.50 -0.75 4.18 4.08 1pryA1 ILE 207 HB 0.10 0.05 -0.04 -0.04 1.89 1.96 1pryA1 ILE 207 HG12 0.09 0.06 -0.16 -0.04 1.49 1.43 1pryA1 ILE 207 HG13 0.22 0.03 -0.19 -0.04 1.21 1.22 1pryA1 ILE 207 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 1pryA1 ILE 207 HD13 0.07 0.00 -0.19 -0.04 0.88 0.72 1pryA1 GLU 208 H 0.05 0.40 0.31 -0.55 8.60 8.82 1pryA1 GLU 208 HA -0.01 0.15 0.76 -0.75 4.29 4.45 1pryA1 GLU 208 HB2 0.01 0.09 -0.34 -0.04 2.09 1.82 1pryA1 GLU 208 HB3 -0.01 -0.08 0.00 -0.04 1.99 1.87 1pryA1 GLU 208 HG2 -0.06 0.01 -0.14 -0.04 2.34 2.10 1pryA1 GLU 208 HG3 -0.02 0.09 0.09 -0.04 2.34 2.46 1pryA1 ARG 209 H -0.10 0.31 0.20 -0.55 8.46 8.32 1pryA1 ARG 209 HA -0.39 0.36 0.87 -0.75 4.34 4.42 1pryA1 ARG 209 HB2 -0.77 0.02 0.06 -0.04 1.90 1.16 1pryA1 ARG 209 HB3 -0.18 -0.02 -0.05 -0.04 1.80 1.51 1pryA1 ARG 209 HG2 -0.34 -0.01 -0.34 -0.04 1.67 0.94 1pryA1 ARG 209 HG3 -0.90 -0.05 -0.16 -0.04 1.67 0.52 1pryA1 ARG 209 HD2 -0.09 0.01 -0.10 -0.04 3.22 3.01 1pryA1 ARG 209 HD3 -0.08 0.03 -0.07 -0.04 3.22 3.06 1pryA1 LEU 210 H -0.35 0.62 0.31 -0.55 8.37 8.40 1pryA1 LEU 210 HA -0.17 0.10 0.88 -0.75 4.35 4.41 1pryA1 LEU 210 HB2 -0.11 0.05 -0.15 -0.04 1.64 1.39 1pryA1 LEU 210 HB3 -0.14 -0.07 0.04 -0.04 1.64 1.43 1pryA1 LEU 210 HG -0.10 0.24 -0.09 -0.04 1.64 1.65 1pryA1 LEU 210 HD13 -0.07 0.07 -0.04 -0.04 0.93 0.85 1pryA1 LEU 210 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 1pryA1 ASN 211 H -0.15 0.15 0.17 -0.55 8.53 8.16 1pryA1 ASN 211 HA -0.18 0.14 0.84 -0.75 4.76 4.81 1pryA1 ASN 211 HB2 -0.08 0.01 0.18 -0.04 2.88 2.94 1pryA1 ASN 211 HB3 -0.06 0.09 0.05 -0.04 2.79 2.83 1pryA1 ASN 211 HD21 0.15 -0.14 0.03 -0.04 7.03 7.03 1pryA1 ASN 211 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 1pryA1 LEU 212 H -0.01 0.27 0.24 -0.55 8.37 8.31 1pryA1 LEU 212 HA -0.01 0.30 0.60 -0.75 4.35 4.48 1pryA1 LEU 212 HB2 0.02 -0.07 -0.09 -0.04 1.64 1.46 1pryA1 LEU 212 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 1pryA1 LEU 212 HG -0.02 -0.03 -0.37 -0.04 1.64 1.18 1pryA1 LEU 212 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 1pryA1 LEU 212 HD23 -0.07 0.05 -0.31 -0.04 0.89 0.52 1pryA1 GLU 213 H -0.02 -0.04 -0.01 -0.55 8.60 7.99 1pryA1 GLU 213 HA -0.09 0.15 0.53 -0.75 4.29 4.14 1pryA1 GLU 213 HB2 -0.06 0.04 0.13 -0.04 2.09 2.15 1pryA1 GLU 213 HB3 -0.01 -0.11 0.19 -0.04 1.99 2.02 1pryA1 GLU 213 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 1pryA1 GLU 213 HG3 -0.07 0.09 -0.16 -0.04 2.34 2.17 1pryA1 PRO 214 HA -0.15 0.02 0.35 -0.51 4.44 4.15 1pryA1 PRO 214 HB2 -0.20 0.03 0.06 -0.04 2.28 2.13 1pryA1 PRO 214 HB3 -0.16 0.00 0.08 -0.04 2.02 1.90 1pryA1 PRO 214 HG2 -0.64 0.03 -0.02 -0.04 2.03 1.35 1pryA1 PRO 214 HG3 -0.27 0.04 0.04 -0.04 2.03 1.80 1pryA1 PRO 214 HD2 -1.03 0.08 0.20 -0.04 3.68 2.89 1pryA1 PRO 214 HD3 -0.30 0.15 0.27 -0.04 3.65 3.73 1pryA1 TYR 215 H -0.52 0.36 0.04 -0.55 8.29 7.61 1pryA1 TYR 215 HA -0.22 0.02 0.42 -0.75 4.56 4.03 1pryA1 TYR 215 HB2 -0.19 0.07 0.09 -0.04 3.06 2.98 1pryA1 TYR 215 HB3 -0.28 0.12 -0.04 -0.04 2.98 2.74 1pryA1 TYR 215 HD2 -0.77 0.06 -0.12 -0.04 7.15 6.28 1pryA1 TYR 215 HE2 -0.20 0.04 -0.05 -0.04 6.85 6.61 1pryA1 GLU 216 H -0.03 0.36 -0.22 -0.55 8.60 8.16 1pryA1 GLU 216 HA -0.07 0.21 0.64 -0.75 4.29 4.31 1pryA1 GLU 216 HB2 -0.19 -0.10 -0.16 -0.04 2.09 1.60 1pryA1 GLU 216 HB3 -0.69 0.02 -0.05 -0.04 1.99 1.23 1pryA1 GLU 216 HG2 -0.13 0.01 -0.39 -0.04 2.34 1.79 1pryA1 GLU 216 HG3 -0.45 -0.08 -0.14 -0.04 2.34 1.62 1pryA1 LYS 217 H 0.07 0.23 0.07 -0.55 8.42 8.23 1pryA1 LYS 217 HA 0.07 0.13 0.88 -0.75 4.32 4.65 1pryA1 LYS 217 HB2 0.05 0.06 0.01 -0.04 1.87 1.96 1pryA1 LYS 217 HB3 0.09 0.00 0.03 -0.04 1.79 1.87 1pryA1 LYS 217 HG2 0.05 -0.08 0.08 -0.04 1.46 1.47 1pryA1 LYS 217 HG3 0.03 0.05 0.04 -0.04 1.46 1.54 1pryA1 LYS 217 HD2 0.03 0.04 -0.00 -0.04 1.69 1.72 1pryA1 LYS 217 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1pryA1 LYS 217 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 1pryA1 LYS 217 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1pryA1 ASP 218 H 0.12 0.18 0.13 -0.55 8.40 8.29 1pryA1 ASP 218 HA 0.23 0.04 0.35 -0.75 4.63 4.50 1pryA1 ASP 218 HB2 0.07 0.08 0.00 -0.04 2.71 2.81 1pryA1 ASP 218 HB3 0.00 -0.05 0.22 -0.04 2.70 2.83 1pryA1 HIS 219 H 0.28 0.11 -0.24 -0.55 8.41 8.02 1pryA1 HIS 219 HA 0.27 0.40 0.98 -0.75 4.63 5.52 1pryA1 HIS 219 HB2 0.05 -0.12 -0.16 -0.04 3.26 2.99 1pryA1 HIS 219 HB3 0.03 0.04 -0.22 -0.04 3.20 3.00 1pryA1 HIS 219 HD2 0.07 -0.02 -0.28 -0.04 6.97 6.69 1pryA1 HIS 219 HE1 0.06 0.01 -0.01 -0.04 7.75 7.77 1pryA1 ALA 220 H -0.08 0.50 0.30 -0.55 8.40 8.58 1pryA1 ALA 220 HA -0.32 0.23 0.87 -0.75 4.34 4.36 1pryA1 ALA 220 HB3 -1.20 -0.00 -0.11 -0.04 1.41 0.05 1pryA1 LEU 221 H -0.27 0.80 0.33 -0.55 8.37 8.68 1pryA1 LEU 221 HA -0.05 0.31 1.18 -0.75 4.35 5.04 1pryA1 LEU 221 HB2 -0.05 -0.08 -0.03 -0.04 1.64 1.45 1pryA1 LEU 221 HB3 -0.11 0.04 0.07 -0.04 1.64 1.61 1pryA1 LEU 221 HG -0.05 0.05 -0.05 -0.04 1.64 1.55 1pryA1 LEU 221 HD13 0.03 -0.03 -0.18 -0.04 0.93 0.71 1pryA1 LEU 221 HD23 -0.03 0.00 -0.32 -0.04 0.89 0.50 1pryA1 PHE 222 H 0.13 0.52 0.33 -0.55 8.34 8.77 1pryA1 PHE 222 HA -0.08 0.31 1.05 -0.75 4.62 5.14 1pryA1 PHE 222 HB2 -0.10 -0.06 0.12 -0.04 3.15 3.07 1pryA1 PHE 222 HB3 -0.08 0.07 -0.06 -0.04 3.06 2.95 1pryA1 PHE 222 HD2 -0.06 0.09 -0.07 -0.04 7.28 7.19 1pryA1 PHE 222 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.21 1pryA1 PHE 222 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.33 1pryA1 VAL 223 H 0.03 0.67 0.39 -0.55 8.24 8.77 1pryA1 VAL 223 HA 0.02 0.33 1.16 -0.75 4.13 4.89 1pryA1 VAL 223 HB 0.04 -0.13 0.18 -0.04 2.12 2.16 1pryA1 VAL 223 HG13 0.07 0.03 -0.02 -0.04 0.97 1.01 1pryA1 VAL 223 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 1pryA1 VAL 224 H -0.03 0.70 0.40 -0.55 8.24 8.76 1pryA1 VAL 224 HA 0.00 0.14 1.10 -0.75 4.13 4.63 1pryA1 VAL 224 HB -0.34 0.08 -0.04 -0.04 2.12 1.78 1pryA1 VAL 224 HG13 -0.11 -0.04 -0.29 -0.04 0.97 0.49 1pryA1 VAL 224 HG23 -1.01 -0.00 -0.15 -0.04 0.95 -0.25 1pryA1 ARG 225 H 0.05 0.63 0.34 -0.55 8.46 8.92 1pryA1 ARG 225 HA -0.21 0.22 0.99 -0.75 4.34 4.59 1pryA1 ARG 225 HB2 -0.26 -0.05 -0.11 -0.04 1.90 1.44 1pryA1 ARG 225 HB3 -0.09 -0.09 0.04 -0.04 1.80 1.62 1pryA1 ARG 225 HG2 -0.24 0.03 -0.26 -0.04 1.67 1.15 1pryA1 ARG 225 HG3 -0.82 0.26 -0.10 -0.04 1.67 0.97 1pryA1 ARG 225 HD2 -0.29 -0.08 -0.05 -0.04 3.22 2.76 1pryA1 ARG 225 HD3 -0.14 -0.11 -0.06 -0.04 3.22 2.87 1pryA1 LYS 226 H -0.03 0.82 0.19 -0.55 8.42 8.85 1pryA1 LYS 226 HA -0.00 0.11 0.68 -0.75 4.32 4.35 1pryA1 LYS 226 HB2 0.26 -0.08 -0.04 -0.04 1.87 1.96 1pryA1 LYS 226 HB3 0.04 0.07 0.13 -0.04 1.79 1.99 1pryA1 LYS 226 HG2 -0.06 -0.00 -0.19 -0.04 1.46 1.18 1pryA1 LYS 226 HG3 -0.22 0.01 -0.04 -0.04 1.46 1.17 1pryA1 LYS 226 HD2 0.22 -0.11 -0.17 -0.04 1.69 1.58 1pryA1 LYS 226 HD3 0.10 0.14 -0.36 -0.04 1.68 1.52 1pryA1 LYS 226 HE2 0.02 -0.12 -0.13 -0.04 2.99 2.71 1pryA1 LYS 226 HE3 0.06 -0.08 -0.09 -0.04 2.99 2.83 1pryA1 PRO 227 HA -0.09 0.09 0.25 -0.51 4.44 4.18 1pryA1 PRO 227 HB2 -0.17 0.02 0.09 -0.04 2.28 2.19 1pryA1 PRO 227 HB3 -0.10 0.00 0.08 -0.04 2.02 1.95 1pryA1 PRO 227 HG2 -0.24 0.16 0.09 -0.04 2.03 2.00 1pryA1 PRO 227 HG3 -0.12 -0.03 0.05 -0.04 2.03 1.89 1pryA1 PRO 227 HD2 -0.50 0.13 0.23 -0.04 3.68 3.50 1pryA1 PRO 227 HD3 -0.21 0.17 0.44 -0.04 3.65 4.01