============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 20 0.840 83.089 27.732 14.316 -99.200 -91.000 TYR 22 0.840 85.272 40.680 12.397 -99.200 -91.000 TYR 58 0.840 75.942 34.915 -1.751 -99.200 -91.000 TRP 63 1.040 76.946 39.292 2.895 -99.200 -91.000 TRP6 63 1.020 76.723 36.951 3.220 -99.200 -91.000 TYR 86 0.840 79.842 61.336 26.017 -99.200 -91.000 HIS 91 0.900 84.763 53.392 21.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnsM1 ALA 2 HA 0.00 -0.12 0.16 -0.75 4.34 3.63 1pnsM1 ALA 2 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 1pnsM1 ARG 3 H 0.01 0.01 0.08 -0.55 8.46 8.00 1pnsM1 ARG 3 HA 0.02 0.41 0.77 -0.75 4.34 4.78 1pnsM1 ARG 3 HB2 0.01 -0.08 0.13 -0.04 1.90 1.92 1pnsM1 ARG 3 HB3 0.01 -0.00 0.01 -0.04 1.80 1.78 1pnsM1 ARG 3 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 1pnsM1 ARG 3 HG3 0.01 -0.07 0.06 -0.04 1.67 1.63 1pnsM1 ARG 3 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1pnsM1 ARG 3 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 1pnsM1 ILE 4 H 0.03 0.20 0.16 -0.55 8.25 8.10 1pnsM1 ILE 4 HA 0.02 0.25 1.10 -0.75 4.18 4.79 1pnsM1 ILE 4 HB 0.05 -0.06 0.14 -0.04 1.89 1.99 1pnsM1 ILE 4 HG12 0.03 0.05 -0.12 -0.04 1.49 1.42 1pnsM1 ILE 4 HG13 0.03 0.25 -0.25 -0.04 1.21 1.20 1pnsM1 ILE 4 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.87 1pnsM1 ILE 4 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.71 1pnsM1 ALA 5 H 0.05 0.06 0.12 -0.55 8.40 8.09 1pnsM1 ALA 5 HA 0.03 0.22 0.58 -0.75 4.34 4.42 1pnsM1 ALA 5 HB3 0.07 -0.02 0.09 -0.04 1.41 1.50 1pnsM1 GLY 6 H 0.04 0.11 0.12 -0.55 8.43 8.16 1pnsM1 GLY 6 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 1pnsM1 GLY 6 HA3 0.03 -0.07 0.39 -0.51 4.01 3.85 1pnsM1 VAL 7 H 0.02 0.10 0.14 -0.55 8.24 7.94 1pnsM1 VAL 7 HA 0.02 0.02 0.31 -0.75 4.13 3.72 1pnsM1 VAL 7 HB 0.01 0.01 0.17 -0.04 2.12 2.27 1pnsM1 VAL 7 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.83 1pnsM1 VAL 7 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1pnsM1 GLU 8 H 0.03 0.74 -0.12 -0.55 8.60 8.70 1pnsM1 GLU 8 HA 0.05 0.15 0.74 -0.75 4.29 4.47 1pnsM1 GLU 8 HB2 0.05 -0.18 0.14 -0.04 2.09 2.06 1pnsM1 GLU 8 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 1pnsM1 GLU 8 HG2 0.06 0.11 -0.51 -0.04 2.34 1.96 1pnsM1 GLU 8 HG3 0.07 -0.16 -0.02 -0.04 2.34 2.19 1pnsM1 ILE 9 H 0.03 0.18 0.01 -0.55 8.25 7.92 1pnsM1 ILE 9 HA 0.01 0.25 0.61 -0.75 4.18 4.30 1pnsM1 ILE 9 HB -0.00 -0.03 0.14 -0.04 1.89 1.96 1pnsM1 ILE 9 HG12 0.01 -0.02 -0.17 -0.04 1.49 1.26 1pnsM1 ILE 9 HG13 0.01 0.02 -0.95 -0.04 1.21 0.26 1pnsM1 ILE 9 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.78 1pnsM1 ILE 9 HD13 0.02 0.00 -0.03 -0.04 0.88 0.84 1pnsM1 PRO 10 HA -0.16 0.04 0.58 -0.51 4.44 4.39 1pnsM1 PRO 10 HB2 -0.07 -0.15 -0.07 -0.04 2.28 1.94 1pnsM1 PRO 10 HB3 0.01 0.17 0.04 -0.04 2.02 2.20 1pnsM1 PRO 10 HG2 0.00 0.08 0.06 -0.04 2.03 2.14 1pnsM1 PRO 10 HG3 0.04 -0.02 -0.13 -0.04 2.03 1.87 1pnsM1 PRO 10 HD2 0.02 0.42 -0.04 -0.04 3.68 4.04 1pnsM1 PRO 10 HD3 0.04 -0.07 -0.12 -0.04 3.65 3.45 1pnsM1 ARG 11 H -0.16 0.20 0.20 -0.55 8.46 8.14 1pnsM1 ARG 11 HA -0.06 0.20 0.85 -0.75 4.34 4.58 1pnsM1 ARG 11 HB2 -0.04 0.17 -0.36 -0.04 1.90 1.63 1pnsM1 ARG 11 HB3 -0.05 0.01 -0.07 -0.04 1.80 1.64 1pnsM1 ARG 11 HG2 -0.03 -0.03 -0.05 -0.04 1.67 1.52 1pnsM1 ARG 11 HG3 -0.02 0.01 0.01 -0.04 1.67 1.62 1pnsM1 ARG 11 HD2 -0.02 0.08 -0.07 -0.04 3.22 3.17 1pnsM1 ARG 11 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 1pnsM1 ASN 12 H -0.04 0.12 0.11 -0.55 8.53 8.17 1pnsM1 ASN 12 HA -0.02 -0.11 0.33 -0.75 4.76 4.20 1pnsM1 ASN 12 HB2 -0.03 -0.01 -0.19 -0.04 2.88 2.62 1pnsM1 ASN 12 HB3 -0.04 0.16 0.08 -0.04 2.79 2.95 1pnsM1 ASN 12 HD21 -0.01 -0.00 0.08 -0.04 7.03 7.06 1pnsM1 ASN 12 HD22 -0.02 0.02 0.28 -0.04 7.74 7.98 1pnsM1 LYS 13 H -0.05 0.13 -0.38 -0.55 8.42 7.56 1pnsM1 LYS 13 HA -0.02 0.20 0.83 -0.75 4.32 4.58 1pnsM1 LYS 13 HB2 -0.11 0.03 -0.14 -0.04 1.87 1.60 1pnsM1 LYS 13 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.68 1pnsM1 LYS 13 HG2 -0.02 0.01 0.03 -0.04 1.46 1.45 1pnsM1 LYS 13 HG3 -0.08 0.11 -0.18 -0.04 1.46 1.26 1pnsM1 LYS 13 HD2 -0.14 0.03 -0.09 -0.04 1.69 1.45 1pnsM1 LYS 13 HD3 0.05 -0.07 -0.05 -0.04 1.68 1.57 1pnsM1 LYS 13 HE2 0.15 -0.00 -0.03 -0.04 2.99 3.06 1pnsM1 LYS 13 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.97 1pnsM1 ARG 14 H 0.01 0.12 0.09 -0.55 8.46 8.12 1pnsM1 ARG 14 HA 0.01 0.28 0.23 -0.75 4.34 4.10 1pnsM1 ARG 14 HB2 0.03 -0.16 0.08 -0.04 1.90 1.80 1pnsM1 ARG 14 HB3 0.02 0.13 0.04 -0.04 1.80 1.95 1pnsM1 ARG 14 HG2 0.01 0.20 0.04 -0.04 1.67 1.88 1pnsM1 ARG 14 HG3 0.01 -0.06 0.08 -0.04 1.67 1.67 1pnsM1 ARG 14 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1pnsM1 ARG 14 HD3 0.02 -0.08 0.01 -0.04 3.22 3.13 1pnsM1 VAL 15 H 0.02 0.56 0.15 -0.55 8.24 8.42 1pnsM1 VAL 15 HA 0.02 0.06 0.31 -0.75 4.13 3.76 1pnsM1 VAL 15 HB 0.04 -0.00 0.07 -0.04 2.12 2.18 1pnsM1 VAL 15 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.85 1pnsM1 VAL 15 HG23 0.02 0.12 -0.05 -0.04 0.95 0.99 1pnsM1 ASP 16 H 0.04 0.26 -0.15 -0.55 8.40 8.01 1pnsM1 ASP 16 HA 0.07 0.09 0.28 -0.75 4.63 4.32 1pnsM1 ASP 16 HB2 0.04 0.02 -0.09 -0.04 2.71 2.64 1pnsM1 ASP 16 HB3 0.05 0.05 -0.07 -0.04 2.70 2.69 1pnsM1 VAL 17 H 0.05 0.07 -0.18 -0.55 8.24 7.63 1pnsM1 VAL 17 HA 0.09 0.01 0.26 -0.75 4.13 3.74 1pnsM1 VAL 17 HB 0.06 0.09 0.02 -0.04 2.12 2.25 1pnsM1 VAL 17 HG13 0.17 0.02 -0.20 -0.04 0.97 0.92 1pnsM1 VAL 17 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 1pnsM1 ALA 18 H 0.05 0.67 -0.44 -0.55 8.40 8.13 1pnsM1 ALA 18 HA -0.06 -0.03 0.30 -0.75 4.34 3.79 1pnsM1 ALA 18 HB3 -0.03 0.01 -0.13 -0.04 1.41 1.21 1pnsM1 LEU 19 H 0.08 0.76 -0.05 -0.55 8.37 8.61 1pnsM1 LEU 19 HA 0.10 -0.01 0.39 -0.75 4.35 4.07 1pnsM1 LEU 19 HB2 0.09 0.08 0.08 -0.04 1.64 1.85 1pnsM1 LEU 19 HB3 0.11 -0.12 -0.04 -0.04 1.64 1.55 1pnsM1 LEU 19 HG 0.08 0.15 0.03 -0.04 1.64 1.86 1pnsM1 LEU 19 HD13 0.12 -0.04 -0.17 -0.04 0.93 0.79 1pnsM1 LEU 19 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.87 1pnsM1 THR 20 H 0.13 0.45 -0.53 -0.55 8.28 7.79 1pnsM1 THR 20 HA 0.01 0.01 0.13 -0.75 4.39 3.78 1pnsM1 THR 20 HB 0.10 0.28 0.10 -0.04 4.32 4.76 1pnsM1 THR 20 HG23 -0.08 -0.05 -0.03 -0.04 1.22 1.02 1pnsM1 TYR 21 H 0.42 0.37 -0.38 -0.55 8.29 8.16 1pnsM1 TYR 21 HA 0.02 0.02 0.35 -0.75 4.56 4.19 1pnsM1 TYR 21 HB2 0.02 0.27 0.13 -0.04 3.06 3.43 1pnsM1 TYR 21 HB3 0.02 -0.09 0.13 -0.04 2.98 3.00 1pnsM1 TYR 21 HD2 0.01 0.10 0.06 -0.04 7.15 7.29 1pnsM1 TYR 21 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.69 1pnsM1 ILE 22 H 0.09 0.41 -0.84 -0.55 8.25 7.36 1pnsM1 ILE 22 HA 0.11 0.06 0.74 -0.75 4.18 4.33 1pnsM1 ILE 22 HB 0.06 0.12 0.07 -0.04 1.89 2.10 1pnsM1 ILE 22 HG12 0.09 -0.05 -0.07 -0.04 1.49 1.42 1pnsM1 ILE 22 HG13 0.11 0.17 -0.05 -0.04 1.21 1.40 1pnsM1 ILE 22 HG23 0.09 -0.09 0.02 -0.04 0.93 0.91 1pnsM1 ILE 22 HD13 0.09 -0.03 0.01 -0.04 0.88 0.91 1pnsM1 TYR 23 H 0.18 0.05 0.18 -0.55 8.29 8.15 1pnsM1 TYR 23 HA -0.02 0.21 0.38 -0.75 4.56 4.37 1pnsM1 TYR 23 HB2 -0.00 0.07 0.18 -0.04 3.06 3.26 1pnsM1 TYR 23 HB3 -0.00 -0.33 0.25 -0.04 2.98 2.85 1pnsM1 TYR 23 HD2 -0.02 0.01 -0.03 -0.04 7.15 7.08 1pnsM1 TYR 23 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 1pnsM1 GLY 24 H 0.01 -0.12 -0.00 -0.55 8.43 7.77 1pnsM1 GLY 24 HA2 -0.38 0.20 0.65 -0.51 4.01 3.97 1pnsM1 GLY 24 HA3 -0.17 0.02 0.36 -0.51 4.01 3.71 1pnsM1 ILE 25 H -0.11 0.44 -0.52 -0.55 8.25 7.51 1pnsM1 ILE 25 HA -0.33 0.10 1.08 -0.75 4.18 4.28 1pnsM1 ILE 25 HB -0.02 0.32 -0.01 -0.04 1.89 2.14 1pnsM1 ILE 25 HG12 -0.12 0.04 -0.27 -0.04 1.49 1.10 1pnsM1 ILE 25 HG13 -0.01 -0.24 -0.30 -0.04 1.21 0.62 1pnsM1 ILE 25 HG23 -0.08 -0.02 -0.29 -0.04 0.93 0.49 1pnsM1 ILE 25 HD13 0.16 0.02 -0.09 -0.04 0.88 0.93 1pnsM1 GLY 26 H -0.24 -0.02 0.16 -0.55 8.43 7.79 1pnsM1 GLY 26 HA2 -0.10 0.38 0.89 -0.51 4.01 4.67 1pnsM1 GLY 26 HA3 -0.13 0.01 0.34 -0.51 4.01 3.73 1pnsM1 LYS 27 H -0.06 0.26 0.14 -0.55 8.42 8.20 1pnsM1 LYS 27 HA -0.01 0.08 0.30 -0.75 4.32 3.94 1pnsM1 LYS 27 HB2 -0.03 0.01 0.12 -0.04 1.87 1.94 1pnsM1 LYS 27 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1pnsM1 LYS 27 HG2 -0.01 0.04 0.04 -0.04 1.46 1.48 1pnsM1 LYS 27 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 1pnsM1 LYS 27 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1pnsM1 LYS 27 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1pnsM1 LYS 27 HE2 0.02 0.04 -0.02 -0.04 2.99 2.98 1pnsM1 LYS 27 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1pnsM1 ALA 28 H -0.08 -0.01 -0.63 -0.55 8.40 7.13 1pnsM1 ALA 28 HA -0.02 0.17 0.59 -0.75 4.34 4.32 1pnsM1 ALA 28 HB3 -0.07 0.01 0.05 -0.04 1.41 1.37 1pnsM1 ARG 29 H -0.20 0.07 0.06 -0.55 8.46 7.83 1pnsM1 ARG 29 HA -0.01 0.06 0.37 -0.75 4.34 4.01 1pnsM1 ARG 29 HB2 -0.54 -0.04 0.13 -0.04 1.90 1.41 1pnsM1 ARG 29 HB3 -1.54 0.06 0.08 -0.04 1.80 0.36 1pnsM1 ARG 29 HG2 -0.80 0.03 0.06 -0.04 1.67 0.93 1pnsM1 ARG 29 HG3 -0.50 -0.11 0.13 -0.04 1.67 1.15 1pnsM1 ARG 29 HD2 -0.75 0.15 0.18 -0.04 3.22 2.76 1pnsM1 ARG 29 HD3 -1.97 0.01 0.05 -0.04 3.22 1.27 1pnsM1 ALA 30 H -0.02 0.26 -0.78 -0.55 8.40 7.31 1pnsM1 ALA 30 HA 0.11 0.08 0.28 -0.75 4.34 4.06 1pnsM1 ALA 30 HB3 0.04 0.03 -0.08 -0.04 1.41 1.35 1pnsM1 LYS 31 H 0.05 0.36 -0.04 -0.55 8.42 8.24 1pnsM1 LYS 31 HA 0.06 0.02 0.37 -0.75 4.32 4.01 1pnsM1 LYS 31 HB2 0.04 0.12 0.14 -0.04 1.87 2.13 1pnsM1 LYS 31 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 1pnsM1 LYS 31 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1pnsM1 LYS 31 HG3 0.03 -0.00 0.08 -0.04 1.46 1.53 1pnsM1 LYS 31 HD2 0.02 0.04 0.05 -0.04 1.69 1.77 1pnsM1 LYS 31 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 1pnsM1 LYS 31 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1pnsM1 LYS 31 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99 1pnsM1 GLU 32 H 0.15 0.28 -0.56 -0.55 8.60 7.92 1pnsM1 GLU 32 HA 0.11 0.09 0.60 -0.75 4.29 4.34 1pnsM1 GLU 32 HB2 0.18 0.03 0.03 -0.04 2.09 2.30 1pnsM1 GLU 32 HB3 0.44 0.04 0.13 -0.04 1.99 2.55 1pnsM1 GLU 32 HG2 0.20 -0.03 -0.16 -0.04 2.34 2.31 1pnsM1 GLU 32 HG3 0.14 -0.01 0.01 -0.04 2.34 2.44 1pnsM1 ALA 33 H 0.50 0.71 0.10 -0.55 8.40 9.16 1pnsM1 ALA 33 HA 0.51 0.00 0.30 -0.75 4.34 4.41 1pnsM1 ALA 33 HB3 0.49 0.01 0.06 -0.04 1.41 1.94 1pnsM1 LEU 34 H 0.14 0.27 -0.70 -0.55 8.37 7.53 1pnsM1 LEU 34 HA 0.06 0.06 0.45 -0.75 4.35 4.17 1pnsM1 LEU 34 HB2 0.07 0.01 -0.01 -0.04 1.64 1.66 1pnsM1 LEU 34 HB3 0.04 0.12 -0.11 -0.04 1.64 1.64 1pnsM1 LEU 34 HG 0.10 0.09 -0.14 -0.04 1.64 1.65 1pnsM1 LEU 34 HD13 0.05 -0.07 -0.15 -0.04 0.93 0.72 1pnsM1 LEU 34 HD23 0.06 0.01 -0.21 -0.04 0.89 0.71 1pnsM1 GLU 35 H 0.06 0.20 -0.25 -0.55 8.60 8.06 1pnsM1 GLU 35 HA 0.00 -0.04 0.44 -0.75 4.29 3.94 1pnsM1 GLU 35 HB2 0.04 0.30 0.37 -0.04 2.09 2.75 1pnsM1 GLU 35 HB3 0.02 -0.04 0.39 -0.04 1.99 2.32 1pnsM1 GLU 35 HG2 0.01 -0.07 0.02 -0.04 2.34 2.27 1pnsM1 GLU 35 HG3 -0.02 0.01 -0.15 -0.04 2.34 2.14 1pnsM1 LYS 36 H -0.09 0.48 0.04 -0.55 8.42 8.30 1pnsM1 LYS 36 HA -0.14 0.02 0.36 -0.75 4.32 3.81 1pnsM1 LYS 36 HB2 -0.67 -0.00 0.04 -0.04 1.87 1.20 1pnsM1 LYS 36 HB3 -0.46 0.01 -0.03 -0.04 1.79 1.27 1pnsM1 LYS 36 HG2 -0.15 -0.02 0.02 -0.04 1.46 1.26 1pnsM1 LYS 36 HG3 -0.13 0.01 0.02 -0.04 1.46 1.32 1pnsM1 LYS 36 HD2 -0.73 0.02 -0.08 -0.04 1.69 0.85 1pnsM1 LYS 36 HD3 -0.41 0.02 -0.02 -0.04 1.68 1.23 1pnsM1 LYS 36 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1pnsM1 LYS 36 HE3 0.10 -0.06 -0.06 -0.04 2.99 2.93 1pnsM1 THR 37 H -0.21 0.31 -0.26 -0.55 8.28 7.57 1pnsM1 THR 37 HA -0.11 0.01 0.34 -0.75 4.39 3.87 1pnsM1 THR 37 HB -0.00 0.22 0.06 -0.04 4.32 4.56 1pnsM1 THR 37 HG23 0.01 -0.05 -0.07 -0.04 1.22 1.08 1pnsM1 GLY 38 H -0.06 0.26 -1.29 -0.55 8.43 6.79 1pnsM1 GLY 38 HA2 -0.02 0.07 0.35 -0.51 4.01 3.91 1pnsM1 GLY 38 HA3 -0.03 -0.09 0.32 -0.51 4.01 3.71 1pnsM1 ILE 39 H 0.00 0.59 0.06 -0.55 8.25 8.35 1pnsM1 ILE 39 HA 0.00 0.10 0.82 -0.75 4.18 4.35 1pnsM1 ILE 39 HB 0.03 -0.05 -0.12 -0.04 1.89 1.71 1pnsM1 ILE 39 HG12 0.01 0.07 -0.15 -0.04 1.49 1.38 1pnsM1 ILE 39 HG13 0.01 0.07 -0.61 -0.04 1.21 0.63 1pnsM1 ILE 39 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 1pnsM1 ILE 39 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 1pnsM1 ASN 40 H 0.01 0.11 0.10 -0.55 8.53 8.20 1pnsM1 ASN 40 HA 0.01 0.14 0.45 -0.75 4.76 4.60 1pnsM1 ASN 40 HB2 0.01 0.09 0.11 -0.04 2.88 3.05 1pnsM1 ASN 40 HB3 0.01 -0.05 0.09 -0.04 2.79 2.80 1pnsM1 ASN 40 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1pnsM1 ASN 40 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 1pnsM1 PRO 41 HA 0.03 0.14 0.53 -0.51 4.44 4.63 1pnsM1 PRO 41 HB2 0.02 -0.00 -0.00 -0.04 2.28 2.26 1pnsM1 PRO 41 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 1pnsM1 PRO 41 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 1pnsM1 PRO 41 HG3 0.03 0.18 0.03 -0.04 2.03 2.23 1pnsM1 PRO 41 HD2 0.02 0.01 0.23 -0.04 3.68 3.89 1pnsM1 PRO 41 HD3 0.01 0.23 0.27 -0.04 3.65 4.12 1pnsM1 ALA 42 H 0.02 0.15 -0.07 -0.55 8.40 7.95 1pnsM1 ALA 42 HA 0.02 0.04 0.39 -0.75 4.34 4.03 1pnsM1 ALA 42 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1pnsM1 THR 43 H 0.01 0.11 -0.58 -0.55 8.28 7.27 1pnsM1 THR 43 HA 0.01 0.02 0.29 -0.75 4.39 3.95 1pnsM1 THR 43 HB 0.01 0.10 -0.21 -0.04 4.32 4.18 1pnsM1 THR 43 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1pnsM1 ARG 44 H 0.00 0.10 0.10 -0.55 8.46 8.11 1pnsM1 ARG 44 HA -0.00 0.13 0.16 -0.75 4.34 3.88 1pnsM1 ARG 44 HB2 -0.00 0.04 0.12 -0.04 1.90 2.02 1pnsM1 ARG 44 HB3 -0.00 -0.19 -0.03 -0.04 1.80 1.53 1pnsM1 ARG 44 HG2 -0.01 0.05 -0.06 -0.04 1.67 1.61 1pnsM1 ARG 44 HG3 -0.01 -0.02 -0.36 -0.04 1.67 1.24 1pnsM1 ARG 44 HD2 0.00 0.04 -0.19 -0.04 3.22 3.03 1pnsM1 ARG 44 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1pnsM1 VAL 45 H -0.01 0.70 0.14 -0.55 8.24 8.52 1pnsM1 VAL 45 HA 0.00 0.07 0.24 -0.75 4.13 3.69 1pnsM1 VAL 45 HB -0.03 -0.42 0.14 -0.04 2.12 1.76 1pnsM1 VAL 45 HG13 -0.01 0.18 0.03 -0.04 0.97 1.12 1pnsM1 VAL 45 HG23 -0.02 0.14 -0.14 -0.04 0.95 0.89 1pnsM1 LYS 46 H -0.01 -0.07 -0.36 -0.55 8.42 7.43 1pnsM1 LYS 46 HA -0.01 0.16 0.45 -0.75 4.32 4.17 1pnsM1 LYS 46 HB2 -0.01 0.07 0.03 -0.04 1.87 1.92 1pnsM1 LYS 46 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 1pnsM1 LYS 46 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1pnsM1 LYS 46 HG3 -0.01 -0.13 -0.00 -0.04 1.46 1.28 1pnsM1 LYS 46 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1pnsM1 LYS 46 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1pnsM1 LYS 46 HE2 -0.00 0.01 -0.22 -0.04 2.99 2.74 1pnsM1 LYS 46 HE3 -0.00 0.03 -0.16 -0.04 2.99 2.82 1pnsM1 ASP 47 H -0.00 0.10 -0.17 -0.55 8.40 7.78 1pnsM1 ASP 47 HA -0.00 0.09 0.46 -0.75 4.63 4.43 1pnsM1 ASP 47 HB2 0.00 -0.05 0.09 -0.04 2.71 2.71 1pnsM1 ASP 47 HB3 0.00 -0.02 0.13 -0.04 2.70 2.78 1pnsM1 LEU 48 H 0.00 0.29 -0.79 -0.55 8.37 7.32 1pnsM1 LEU 48 HA 0.01 -0.04 0.32 -0.75 4.35 3.88 1pnsM1 LEU 48 HB2 0.01 0.40 0.06 -0.04 1.64 2.06 1pnsM1 LEU 48 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 1pnsM1 LEU 48 HG 0.01 -0.01 -0.16 -0.04 1.64 1.43 1pnsM1 LEU 48 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1pnsM1 LEU 48 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1pnsM1 THR 49 H 0.01 0.07 0.20 -0.55 8.28 8.01 1pnsM1 THR 49 HA 0.00 0.31 0.93 -0.75 4.39 4.87 1pnsM1 THR 49 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 1pnsM1 THR 49 HG23 0.00 -0.18 0.05 -0.04 1.22 1.05 1pnsM1 GLU 50 H 0.00 0.25 0.18 -0.55 8.60 8.49 1pnsM1 GLU 50 HA 0.01 0.15 0.39 -0.75 4.29 4.08 1pnsM1 GLU 50 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 1pnsM1 GLU 50 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 1pnsM1 GLU 50 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1pnsM1 GLU 50 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 1pnsM1 ALA 51 H 0.00 0.03 -0.24 -0.55 8.40 7.65 1pnsM1 ALA 51 HA 0.00 0.16 0.51 -0.75 4.34 4.26 1pnsM1 ALA 51 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1pnsM1 GLU 52 H 0.01 0.02 -0.15 -0.55 8.60 7.94 1pnsM1 GLU 52 HA 0.01 0.17 0.51 -0.75 4.29 4.22 1pnsM1 GLU 52 HB2 0.01 0.00 0.17 -0.04 2.09 2.23 1pnsM1 GLU 52 HB3 0.01 0.08 0.07 -0.04 1.99 2.12 1pnsM1 GLU 52 HG2 0.00 0.16 0.08 -0.04 2.34 2.54 1pnsM1 GLU 52 HG3 0.00 -0.17 0.13 -0.04 2.34 2.27 1pnsM1 VAL 53 H 0.01 0.62 -0.07 -0.55 8.24 8.25 1pnsM1 VAL 53 HA 0.02 0.05 0.39 -0.75 4.13 3.84 1pnsM1 VAL 53 HB 0.01 0.02 0.04 -0.04 2.12 2.14 1pnsM1 VAL 53 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1pnsM1 VAL 53 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 1pnsM1 VAL 54 H 0.01 0.19 -0.73 -0.55 8.24 7.16 1pnsM1 VAL 54 HA 0.01 0.14 0.71 -0.75 4.13 4.24 1pnsM1 VAL 54 HB 0.01 0.10 0.14 -0.04 2.12 2.33 1pnsM1 VAL 54 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1pnsM1 VAL 54 HG23 0.01 0.16 0.07 -0.04 0.95 1.14 1pnsM1 ARG 55 H 0.01 0.38 0.03 -0.55 8.46 8.33 1pnsM1 ARG 55 HA 0.02 0.05 0.48 -0.75 4.34 4.13 1pnsM1 ARG 55 HB2 0.01 0.09 0.16 -0.04 1.90 2.13 1pnsM1 ARG 55 HB3 0.00 -0.00 0.10 -0.04 1.80 1.87 1pnsM1 ARG 55 HG2 0.00 -0.06 0.07 -0.04 1.67 1.63 1pnsM1 ARG 55 HG3 0.00 0.35 0.22 -0.04 1.67 2.20 1pnsM1 ARG 55 HD2 -0.01 0.04 0.04 -0.04 3.22 3.24 1pnsM1 ARG 55 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.10 1pnsM1 LEU 56 H 0.04 0.53 -0.16 -0.55 8.37 8.23 1pnsM1 LEU 56 HA 0.12 0.08 0.46 -0.75 4.35 4.25 1pnsM1 LEU 56 HB2 0.05 0.12 0.12 -0.04 1.64 1.89 1pnsM1 LEU 56 HB3 0.06 -0.01 -0.13 -0.04 1.64 1.53 1pnsM1 LEU 56 HG 0.06 0.05 -0.05 -0.04 1.64 1.65 1pnsM1 LEU 56 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1pnsM1 LEU 56 HD23 0.13 -0.01 -0.14 -0.04 0.89 0.82 1pnsM1 ARG 57 H 0.03 0.39 -0.27 -0.55 8.46 8.06 1pnsM1 ARG 57 HA 0.02 -0.07 0.32 -0.75 4.34 3.86 1pnsM1 ARG 57 HB2 0.02 0.35 0.27 -0.04 1.90 2.50 1pnsM1 ARG 57 HB3 0.01 -0.00 0.17 -0.04 1.80 1.94 1pnsM1 ARG 57 HG2 0.01 -0.07 -0.06 -0.04 1.67 1.51 1pnsM1 ARG 57 HG3 0.02 -0.04 0.14 -0.04 1.67 1.74 1pnsM1 ARG 57 HD2 0.01 -0.08 0.03 -0.04 3.22 3.14 1pnsM1 ARG 57 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 1pnsM1 GLU 58 H 0.02 0.45 -0.50 -0.55 8.60 8.01 1pnsM1 GLU 58 HA -0.02 0.04 0.56 -0.75 4.29 4.12 1pnsM1 GLU 58 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 1pnsM1 GLU 58 HB3 -0.00 -0.06 0.00 -0.04 1.99 1.89 1pnsM1 GLU 58 HG2 0.01 0.34 0.11 -0.04 2.34 2.75 1pnsM1 GLU 58 HG3 0.00 -0.09 -0.01 -0.04 2.34 2.21 1pnsM1 TYR 59 H 0.08 0.66 -0.03 -0.55 8.29 8.45 1pnsM1 TYR 59 HA -0.13 0.07 0.44 -0.75 4.56 4.18 1pnsM1 TYR 59 HB2 -0.10 -0.04 0.16 -0.04 3.06 3.04 1pnsM1 TYR 59 HB3 -0.10 0.05 0.26 -0.04 2.98 3.14 1pnsM1 TYR 59 HD2 -0.17 0.05 0.05 -0.04 7.15 7.03 1pnsM1 TYR 59 HE2 -0.28 -0.08 -0.01 -0.04 6.85 6.44 1pnsM1 VAL 60 H -0.15 0.65 -0.11 -0.55 8.24 8.09 1pnsM1 VAL 60 HA -0.93 0.01 0.34 -0.75 4.13 2.79 1pnsM1 VAL 60 HB -0.01 0.05 0.03 -0.04 2.12 2.15 1pnsM1 VAL 60 HG13 0.27 -0.03 -0.22 -0.04 0.97 0.94 1pnsM1 VAL 60 HG23 0.08 0.00 -0.01 -0.04 0.95 0.99 1pnsM1 GLU 61 H -0.07 0.39 -0.13 -0.55 8.60 8.25 1pnsM1 GLU 61 HA -0.00 -0.13 0.35 -0.75 4.29 3.76 1pnsM1 GLU 61 HB2 -0.03 0.24 0.16 -0.04 2.09 2.41 1pnsM1 GLU 61 HB3 -0.01 -0.10 0.06 -0.04 1.99 1.89 1pnsM1 GLU 61 HG2 0.02 -0.26 0.02 -0.04 2.34 2.08 1pnsM1 GLU 61 HG3 0.01 0.10 0.06 -0.04 2.34 2.46 1pnsM1 ASN 62 H -0.18 0.40 -0.78 -0.55 8.53 7.43 1pnsM1 ASN 62 HA -0.09 0.04 0.89 -0.75 4.76 4.85 1pnsM1 ASN 62 HB2 -0.08 0.31 0.18 -0.04 2.88 3.25 1pnsM1 ASN 62 HB3 -0.07 -0.07 0.10 -0.04 2.79 2.70 1pnsM1 ASN 62 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.88 1pnsM1 ASN 62 HD22 -0.03 0.00 0.00 -0.04 7.74 7.67 1pnsM1 THR 63 H -0.18 0.08 0.03 -0.55 8.28 7.66 1pnsM1 THR 63 HA -0.27 -0.05 0.38 -0.75 4.39 3.70 1pnsM1 THR 63 HB -0.82 0.56 0.26 -0.04 4.32 4.29 1pnsM1 THR 63 HG23 -2.04 -0.00 -0.10 -0.04 1.22 -0.96 1pnsM1 TRP 64 H -0.13 0.46 0.16 -0.55 7.97 7.92 1pnsM1 TRP 64 HA -0.05 0.16 0.90 -0.75 4.62 4.87 1pnsM1 TRP 64 HB2 -0.08 0.01 -0.08 -0.04 3.23 3.03 1pnsM1 TRP 64 HB3 -0.05 0.00 -0.02 -0.04 3.23 3.12 1pnsM1 TRP 64 HD1 -0.03 0.08 0.05 -0.04 7.22 7.28 1pnsM1 TRP 64 HE1 0.02 -0.03 -0.03 -0.04 10.20 10.12 1pnsM1 TRP 64 HE3 -0.11 -0.01 -0.11 -0.04 7.59 7.33 1pnsM1 TRP 64 HZ2 0.10 -0.05 -0.00 -0.04 7.44 7.45 1pnsM1 TRP 64 HZ3 -0.03 -0.01 -0.07 -0.04 7.13 6.98 1pnsM1 TRP 64 HH2 0.12 0.04 0.12 -0.04 7.19 7.44 1pnsM1 LYS 65 H 0.17 0.18 0.14 -0.55 8.42 8.36 1pnsM1 LYS 65 HA 0.08 0.12 0.70 -0.75 4.32 4.46 1pnsM1 LYS 65 HB2 0.07 0.02 0.11 -0.04 1.87 2.03 1pnsM1 LYS 65 HB3 0.06 -0.02 0.21 -0.04 1.79 2.00 1pnsM1 LYS 65 HG2 0.05 -0.04 -0.16 -0.04 1.46 1.28 1pnsM1 LYS 65 HG3 0.05 0.02 0.02 -0.04 1.46 1.51 1pnsM1 LYS 65 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1pnsM1 LYS 65 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1pnsM1 LYS 65 HE2 0.03 0.09 -0.04 -0.04 2.99 3.03 1pnsM1 LYS 65 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1pnsM1 LEU 66 H 0.09 0.22 0.18 -0.55 8.37 8.31 1pnsM1 LEU 66 HA 0.07 0.24 0.99 -0.75 4.35 4.91 1pnsM1 LEU 66 HB2 0.10 0.03 0.03 -0.04 1.64 1.75 1pnsM1 LEU 66 HB3 0.10 -0.29 0.16 -0.04 1.64 1.57 1pnsM1 LEU 66 HG 0.19 0.07 -0.54 -0.04 1.64 1.32 1pnsM1 LEU 66 HD13 0.19 0.02 -0.16 -0.04 0.93 0.93 1pnsM1 LEU 66 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 1pnsM1 GLU 67 H 0.19 -0.02 0.19 -0.55 8.60 8.40 1pnsM1 GLU 67 HA 0.22 0.08 0.38 -0.75 4.29 4.22 1pnsM1 GLU 67 HB2 0.07 -0.01 -0.07 -0.04 2.09 2.04 1pnsM1 GLU 67 HB3 0.04 -0.25 0.32 -0.04 1.99 2.05 1pnsM1 GLU 67 HG2 0.10 -0.13 0.09 -0.04 2.34 2.36 1pnsM1 GLU 67 HG3 0.06 0.38 0.03 -0.04 2.34 2.77 1pnsM1 GLY 68 H -0.00 0.21 0.20 -0.55 8.43 8.29 1pnsM1 GLY 68 HA2 -0.07 0.07 0.39 -0.51 4.01 3.89 1pnsM1 GLY 68 HA3 -0.02 0.10 0.37 -0.51 4.01 3.96 1pnsM1 GLU 69 H 0.03 0.12 -0.12 -0.55 8.60 8.09 1pnsM1 GLU 69 HA 0.02 0.04 0.41 -0.75 4.29 4.01 1pnsM1 GLU 69 HB2 0.03 -0.02 0.14 -0.04 2.09 2.19 1pnsM1 GLU 69 HB3 0.05 0.15 0.12 -0.04 1.99 2.26 1pnsM1 GLU 69 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.17 1pnsM1 GLU 69 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 1pnsM1 LEU 70 H 0.10 0.83 -0.24 -0.55 8.37 8.51 1pnsM1 LEU 70 HA 0.08 0.04 0.49 -0.75 4.35 4.20 1pnsM1 LEU 70 HB2 0.16 0.00 -0.29 -0.04 1.64 1.46 1pnsM1 LEU 70 HB3 0.40 -0.06 -0.08 -0.04 1.64 1.86 1pnsM1 LEU 70 HG 0.03 0.18 -0.00 -0.04 1.64 1.80 1pnsM1 LEU 70 HD13 -0.20 -0.04 -0.04 -0.04 0.93 0.61 1pnsM1 LEU 70 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.84 1pnsM1 ARG 71 H 0.09 0.31 -0.10 -0.55 8.46 8.20 1pnsM1 ARG 71 HA 0.09 0.00 0.33 -0.75 4.34 4.01 1pnsM1 ARG 71 HB2 -0.10 0.11 0.01 -0.04 1.90 1.87 1pnsM1 ARG 71 HB3 -0.12 0.02 0.03 -0.04 1.80 1.69 1pnsM1 ARG 71 HG2 -0.76 0.03 -0.02 -0.04 1.67 0.89 1pnsM1 ARG 71 HG3 -0.51 -0.05 -0.11 -0.04 1.67 0.96 1pnsM1 ARG 71 HD2 -0.23 -0.04 -0.03 -0.04 3.22 2.87 1pnsM1 ARG 71 HD3 -0.29 0.06 -0.02 -0.04 3.22 2.93 1pnsM1 ALA 72 H 0.02 0.36 -0.71 -0.55 8.40 7.52 1pnsM1 ALA 72 HA -0.01 0.03 0.42 -0.75 4.34 4.03 1pnsM1 ALA 72 HB3 0.01 0.08 0.07 -0.04 1.41 1.53 1pnsM1 GLU 73 H 0.03 0.36 -0.07 -0.55 8.60 8.38 1pnsM1 GLU 73 HA 0.01 0.02 0.44 -0.75 4.29 4.01 1pnsM1 GLU 73 HB2 0.03 0.08 0.24 -0.04 2.09 2.40 1pnsM1 GLU 73 HB3 0.03 0.01 0.29 -0.04 1.99 2.28 1pnsM1 GLU 73 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 1pnsM1 GLU 73 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 1pnsM1 VAL 74 H 0.04 0.48 0.05 -0.55 8.24 8.27 1pnsM1 VAL 74 HA 0.01 -0.03 0.34 -0.75 4.13 3.70 1pnsM1 VAL 74 HB 0.06 0.03 0.09 -0.04 2.12 2.26 1pnsM1 VAL 74 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 1pnsM1 VAL 74 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 1pnsM1 ALA 75 H 0.00 0.53 -0.27 -0.55 8.40 8.12 1pnsM1 ALA 75 HA -0.04 -0.04 0.36 -0.75 4.34 3.87 1pnsM1 ALA 75 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1pnsM1 ALA 76 H -0.01 0.54 -0.26 -0.55 8.40 8.13 1pnsM1 ALA 76 HA -0.02 -0.06 0.41 -0.75 4.34 3.93 1pnsM1 ALA 76 HB3 -0.00 0.02 0.19 -0.04 1.41 1.57 1pnsM1 ASN 77 H -0.01 0.62 -0.03 -0.55 8.53 8.56 1pnsM1 ASN 77 HA -0.01 -0.04 0.40 -0.75 4.76 4.35 1pnsM1 ASN 77 HB2 -0.02 0.19 0.25 -0.04 2.88 3.26 1pnsM1 ASN 77 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.68 1pnsM1 ASN 77 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1pnsM1 ASN 77 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.70 1pnsM1 ILE 78 H -0.06 0.46 0.05 -0.55 8.25 8.15 1pnsM1 ILE 78 HA -0.12 -0.07 0.32 -0.75 4.18 3.56 1pnsM1 ILE 78 HB -0.13 0.14 0.12 -0.04 1.89 1.98 1pnsM1 ILE 78 HG12 -0.32 -0.05 0.03 -0.04 1.49 1.11 1pnsM1 ILE 78 HG13 -0.12 0.02 0.07 -0.04 1.21 1.15 1pnsM1 ILE 78 HG23 -0.33 0.00 -0.16 -0.04 0.93 0.40 1pnsM1 ILE 78 HD13 -0.25 -0.00 -0.03 -0.04 0.88 0.55 1pnsM1 LYS 79 H -0.05 0.58 -0.31 -0.55 8.42 8.09 1pnsM1 LYS 79 HA -0.04 -0.01 0.37 -0.75 4.32 3.88 1pnsM1 LYS 79 HB2 -0.03 0.25 0.17 -0.04 1.87 2.22 1pnsM1 LYS 79 HB3 -0.02 0.06 0.08 -0.04 1.79 1.87 1pnsM1 LYS 79 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.42 1pnsM1 LYS 79 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.38 1pnsM1 LYS 79 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1pnsM1 LYS 79 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 1pnsM1 LYS 79 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1pnsM1 LYS 79 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1pnsM1 ARG 80 H -0.02 0.71 -0.09 -0.55 8.46 8.50 1pnsM1 ARG 80 HA -0.01 -0.01 0.54 -0.75 4.34 4.11 1pnsM1 ARG 80 HB2 -0.01 0.01 0.18 -0.04 1.90 2.04 1pnsM1 ARG 80 HB3 -0.01 0.28 0.35 -0.04 1.80 2.38 1pnsM1 ARG 80 HG2 0.00 -0.04 -0.29 -0.04 1.67 1.29 1pnsM1 ARG 80 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 1pnsM1 ARG 80 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1pnsM1 ARG 80 HD3 0.00 0.02 0.06 -0.04 3.22 3.26 1pnsM1 LEU 81 H -0.01 0.34 0.07 -0.55 8.37 8.23 1pnsM1 LEU 81 HA 0.02 -0.04 0.43 -0.75 4.35 4.00 1pnsM1 LEU 81 HB2 0.03 -0.09 0.11 -0.04 1.64 1.64 1pnsM1 LEU 81 HB3 0.02 -0.05 0.10 -0.04 1.64 1.67 1pnsM1 LEU 81 HG 0.03 0.06 -0.16 -0.04 1.64 1.53 1pnsM1 LEU 81 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 1pnsM1 LEU 81 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 1pnsM1 MET 82 H -0.01 0.11 -1.19 -0.55 8.47 6.83 1pnsM1 MET 82 HA 0.01 0.00 0.64 -0.75 4.52 4.43 1pnsM1 MET 82 HB2 -0.03 0.19 0.05 -0.04 2.15 2.32 1pnsM1 MET 82 HB3 -0.02 0.16 0.09 -0.04 2.03 2.22 1pnsM1 MET 82 HG2 0.00 -0.03 -0.04 -0.04 2.63 2.52 1pnsM1 MET 82 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 1pnsM1 MET 82 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.92 1pnsM1 ASP 83 H -0.00 0.38 0.18 -0.55 8.40 8.40 1pnsM1 ASP 83 HA 0.00 0.03 0.58 -0.75 4.63 4.49 1pnsM1 ASP 83 HB2 0.00 0.03 0.27 -0.04 2.71 2.96 1pnsM1 ASP 83 HB3 0.00 -0.12 0.07 -0.04 2.70 2.61 1pnsM1 ILE 84 H 0.01 0.40 0.04 -0.55 8.25 8.15 1pnsM1 ILE 84 HA 0.01 0.08 0.68 -0.75 4.18 4.20 1pnsM1 ILE 84 HB 0.02 -0.06 0.07 -0.04 1.89 1.87 1pnsM1 ILE 84 HG12 0.01 0.27 0.14 -0.04 1.49 1.87 1pnsM1 ILE 84 HG13 0.02 -0.18 -0.02 -0.04 1.21 0.99 1pnsM1 ILE 84 HG23 0.01 0.02 0.01 -0.04 0.93 0.93 1pnsM1 ILE 84 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1pnsM1 GLY 85 H 0.02 0.11 0.11 -0.55 8.43 8.12 1pnsM1 GLY 85 HA2 0.03 0.13 0.22 -0.51 4.01 3.87 1pnsM1 GLY 85 HA3 0.03 -0.04 0.33 -0.51 4.01 3.81 1pnsM1 CYS 86 H 0.03 0.02 -1.35 -0.55 8.50 6.66 1pnsM1 CYS 86 HA 0.06 -0.06 0.26 -0.75 4.58 4.08 1pnsM1 CYS 86 HB2 0.03 -0.11 0.10 -0.04 2.97 2.95 1pnsM1 CYS 86 HB3 0.04 0.78 0.32 -0.04 2.97 4.07 1pnsM1 TYR 87 H 0.22 0.09 0.25 -0.55 8.29 8.30 1pnsM1 TYR 87 HA 0.01 0.05 0.42 -0.75 4.56 4.28 1pnsM1 TYR 87 HB2 0.00 0.05 0.19 -0.04 3.06 3.26 1pnsM1 TYR 87 HB3 0.01 -0.11 0.24 -0.04 2.98 3.07 1pnsM1 TYR 87 HD2 -0.00 -0.02 0.02 -0.04 7.15 7.10 1pnsM1 TYR 87 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 1pnsM1 ARG 88 H 0.15 0.06 -0.01 -0.55 8.46 8.10 1pnsM1 ARG 88 HA -0.21 0.08 0.39 -0.75 4.34 3.85 1pnsM1 ARG 88 HB2 0.09 -0.02 0.11 -0.04 1.90 2.04 1pnsM1 ARG 88 HB3 0.06 0.03 -0.02 -0.04 1.80 1.83 1pnsM1 ARG 88 HG2 0.08 0.03 -0.12 -0.04 1.67 1.62 1pnsM1 ARG 88 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 1pnsM1 ARG 88 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.21 1pnsM1 ARG 88 HD3 0.06 0.00 -0.06 -0.04 3.22 3.18 1pnsM1 GLY 89 H 0.02 0.37 -0.59 -0.55 8.43 7.69 1pnsM1 GLY 89 HA2 0.16 0.02 0.42 -0.51 4.01 4.09 1pnsM1 GLY 89 HA3 0.04 0.31 0.18 -0.51 4.01 4.03 1pnsM1 LEU 90 H -0.05 0.32 -0.01 -0.55 8.37 8.08 1pnsM1 LEU 90 HA -0.02 0.04 0.52 -0.75 4.35 4.14 1pnsM1 LEU 90 HB2 -0.11 0.09 0.19 -0.04 1.64 1.77 1pnsM1 LEU 90 HB3 -0.03 -0.07 0.08 -0.04 1.64 1.59 1pnsM1 LEU 90 HG 0.02 0.17 0.04 -0.04 1.64 1.83 1pnsM1 LEU 90 HD13 0.08 -0.03 0.01 -0.04 0.93 0.95 1pnsM1 LEU 90 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 1pnsM1 ARG 91 H -0.28 0.48 -0.19 -0.55 8.46 7.92 1pnsM1 ARG 91 HA -0.20 -0.02 0.29 -0.75 4.34 3.65 1pnsM1 ARG 91 HB2 -0.35 0.11 0.04 -0.04 1.90 1.65 1pnsM1 ARG 91 HB3 -0.28 0.16 -0.19 -0.04 1.80 1.44 1pnsM1 ARG 91 HG2 -0.98 0.04 -0.08 -0.04 1.67 0.61 1pnsM1 ARG 91 HG3 -0.52 -0.00 0.03 -0.04 1.67 1.14 1pnsM1 ARG 91 HD2 -0.25 -0.04 -0.09 -0.04 3.22 2.81 1pnsM1 ARG 91 HD3 -0.46 -0.07 -0.06 -0.04 3.22 2.59 1pnsM1 HIS 92 H -0.02 0.23 -0.68 -0.55 8.41 7.40 1pnsM1 HIS 92 HA -0.05 0.08 0.52 -0.75 4.63 4.44 1pnsM1 HIS 92 HB2 -0.04 0.27 0.19 -0.04 3.26 3.64 1pnsM1 HIS 92 HB3 -0.03 -0.04 -0.02 -0.04 3.20 3.07 1pnsM1 HIS 92 HD2 -0.04 0.11 -0.00 -0.04 6.97 6.99 1pnsM1 HIS 92 HE1 -0.02 -0.06 -0.03 -0.04 7.75 7.60 1pnsM1 ARG 93 H 0.04 0.37 0.02 -0.55 8.46 8.34 1pnsM1 ARG 93 HA 0.02 0.01 0.38 -0.75 4.34 4.00 1pnsM1 ARG 93 HB2 -0.00 0.03 0.26 -0.04 1.90 2.14 1pnsM1 ARG 93 HB3 0.00 -0.05 0.03 -0.04 1.80 1.75 1pnsM1 ARG 93 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 1pnsM1 ARG 93 HG3 0.02 0.21 0.14 -0.04 1.67 2.00 1pnsM1 ARG 93 HD2 0.00 -0.05 0.05 -0.04 3.22 3.18 1pnsM1 ARG 93 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 1pnsM1 ARG 94 H -0.03 0.67 0.04 -0.55 8.46 8.59 1pnsM1 ARG 94 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 1pnsM1 ARG 94 HB2 -0.06 0.07 0.03 -0.04 1.90 1.91 1pnsM1 ARG 94 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.69 1pnsM1 ARG 94 HG2 -0.02 0.00 0.04 -0.04 1.67 1.65 1pnsM1 ARG 94 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.54 1pnsM1 ARG 94 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 1pnsM1 ARG 94 HD3 -0.01 0.04 0.01 -0.04 3.22 3.23 1pnsM1 GLY 95 H -0.03 0.18 -1.16 -0.55 8.43 6.87 1pnsM1 GLY 95 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1pnsM1 GLY 95 HA3 -0.02 0.01 0.42 -0.51 4.01 3.92 1pnsM1 LEU 96 H -0.08 0.13 -0.23 -0.55 8.37 7.64 1pnsM1 LEU 96 HA -0.04 0.17 0.73 -0.75 4.35 4.45 1pnsM1 LEU 96 HB2 -0.07 -0.06 -0.04 -0.04 1.64 1.42 1pnsM1 LEU 96 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.55 1pnsM1 LEU 96 HG -0.03 0.15 -0.32 -0.04 1.64 1.39 1pnsM1 LEU 96 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.78 1pnsM1 LEU 96 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1pnsM1 PRO 97 HA -0.08 0.00 0.38 -0.51 4.44 4.23 1pnsM1 PRO 97 HB2 -0.03 -0.10 -0.11 -0.04 2.28 1.99 1pnsM1 PRO 97 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 1pnsM1 PRO 97 HG2 -0.02 0.01 -0.07 -0.04 2.03 1.92 1pnsM1 PRO 97 HG3 -0.02 0.10 -0.03 -0.04 2.03 2.04 1pnsM1 PRO 97 HD2 -0.03 0.10 0.14 -0.04 3.68 3.84 1pnsM1 PRO 97 HD3 -0.03 0.13 0.13 -0.04 3.65 3.84 1pnsM1 VAL 98 H -0.12 0.06 0.14 -0.55 8.24 7.78 1pnsM1 VAL 98 HA -0.17 0.22 0.75 -0.75 4.13 4.17 1pnsM1 VAL 98 HB -0.13 -0.07 0.08 -0.04 2.12 1.97 1pnsM1 VAL 98 HG13 -0.11 -0.01 -0.02 -0.04 0.97 0.79 1pnsM1 VAL 98 HG23 -0.56 0.03 -0.08 -0.04 0.95 0.30 1pnsM1 ARG 99 H -0.04 0.07 0.00 -0.55 8.46 7.94 1pnsM1 ARG 99 HA 0.01 0.14 0.47 -0.75 4.34 4.21 1pnsM1 ARG 99 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.94 1pnsM1 ARG 99 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 1pnsM1 ARG 99 HG2 -0.00 0.03 -0.04 -0.04 1.67 1.61 1pnsM1 ARG 99 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.61 1pnsM1 ARG 99 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 1pnsM1 ARG 99 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1pnsM1 GLY 100 H 0.03 0.50 -0.60 -0.55 8.43 7.83 1pnsM1 GLY 100 HA2 0.06 0.07 0.24 -0.51 4.01 3.87 1pnsM1 GLY 100 HA3 0.04 -0.01 0.32 -0.51 4.01 3.85 1pnsM1 GLN 101 H 0.01 0.11 -0.16 -0.55 8.47 7.88 1pnsM1 GLN 101 HA 0.00 0.19 0.83 -0.75 4.36 4.63 1pnsM1 GLN 101 HB2 -0.01 0.02 -0.07 -0.04 2.15 2.05 1pnsM1 GLN 101 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.10 1pnsM1 GLN 101 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.28 1pnsM1 GLN 101 HG3 -0.00 0.21 -0.38 -0.04 2.39 2.18 1pnsM1 GLN 101 HE21 -0.02 -0.11 -0.05 -0.04 6.97 6.75 1pnsM1 GLN 101 HE22 -0.01 0.05 -0.06 -0.04 7.69 7.62 1pnsM1 ARG 102 H 0.00 0.13 0.17 -0.55 8.46 8.20 1pnsM1 ARG 102 HA 0.01 0.08 0.62 -0.75 4.34 4.29 1pnsM1 ARG 102 HB2 0.00 -0.14 0.07 -0.04 1.90 1.79 1pnsM1 ARG 102 HB3 0.00 0.02 0.12 -0.04 1.80 1.90 1pnsM1 ARG 102 HG2 0.00 -0.01 0.14 -0.04 1.67 1.76 1pnsM1 ARG 102 HG3 -0.00 0.07 0.26 -0.04 1.67 1.96 1pnsM1 ARG 102 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.21 1pnsM1 ARG 102 HD3 -0.00 0.14 0.05 -0.04 3.22 3.36 1pnsM1 THR 103 H 0.01 0.14 0.14 -0.55 8.28 8.02 1pnsM1 THR 103 HA -0.00 0.29 0.87 -0.75 4.39 4.80 1pnsM1 THR 103 HB -0.00 0.03 0.13 -0.04 4.32 4.43 1pnsM1 THR 103 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.06 1pnsM1 ARG 104 H 0.00 0.04 -0.09 -0.55 8.46 7.86 1pnsM1 ARG 104 HA 0.00 0.18 0.67 -0.75 4.34 4.44 1pnsM1 ARG 104 HB2 0.00 -0.01 0.06 -0.04 1.90 1.90 1pnsM1 ARG 104 HB3 0.00 -0.02 0.05 -0.04 1.80 1.78 1pnsM1 ARG 104 HG2 0.00 0.00 -0.13 -0.04 1.67 1.50 1pnsM1 ARG 104 HG3 0.00 0.03 0.08 -0.04 1.67 1.74 1pnsM1 ARG 104 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1pnsM1 ARG 104 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 1pnsM1 THR 105 H -0.00 0.25 -0.08 -0.55 8.28 7.90 1pnsM1 THR 105 HA -0.00 0.11 0.46 -0.75 4.39 4.20 1pnsM1 THR 105 HB -0.00 -0.04 0.06 -0.04 4.32 4.29 1pnsM1 THR 105 HG23 -0.00 -0.00 -0.24 -0.04 1.22 0.94 1pnsM1 ASN 106 H -0.00 0.11 0.08 -0.55 8.53 8.16 1pnsM1 ASN 106 HA -0.00 -0.09 0.43 -0.75 4.76 4.34 1pnsM1 ASN 106 HB2 -0.00 0.23 0.21 -0.04 2.88 3.28 1pnsM1 ASN 106 HB3 -0.00 -0.02 0.13 -0.04 2.79 2.86 1pnsM1 ASN 106 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 1pnsM1 ASN 106 HD22 -0.00 0.06 -0.12 -0.04 7.74 7.64 1pnsM1 ALA 107 H -0.01 -0.07 0.16 -0.55 8.40 7.94 1pnsM1 ALA 107 HA -0.01 0.14 0.54 -0.75 4.34 4.25 1pnsM1 ALA 107 HB3 -0.01 0.11 -0.07 -0.04 1.41 1.40 1pnsM1 ARG 108 H -0.01 -0.01 0.20 -0.55 8.46 8.09 1pnsM1 ARG 108 HA -0.01 0.21 0.47 -0.75 4.34 4.26 1pnsM1 ARG 108 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.94 1pnsM1 ARG 108 HB3 -0.00 0.22 0.12 -0.04 1.80 2.09 1pnsM1 ARG 108 HG2 -0.00 -0.13 0.15 -0.04 1.67 1.65 1pnsM1 ARG 108 HG3 -0.00 0.07 0.08 -0.04 1.67 1.77 1pnsM1 ARG 108 HD2 -0.01 -0.24 -0.06 -0.04 3.22 2.88 1pnsM1 ARG 108 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1pnsM1 THR 109 H -0.01 0.03 -0.19 -0.55 8.28 7.57 1pnsM1 THR 109 HA -0.01 0.11 0.36 -0.75 4.39 4.10 1pnsM1 THR 109 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 1pnsM1 THR 109 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 1pnsM1 ARG 110 H -0.01 0.13 -0.54 -0.55 8.46 7.48 1pnsM1 ARG 110 HA -0.01 0.17 0.80 -0.75 4.34 4.55 1pnsM1 ARG 110 HB2 -0.02 -0.19 -0.08 -0.04 1.90 1.56 1pnsM1 ARG 110 HB3 -0.02 0.10 0.00 -0.04 1.80 1.84 1pnsM1 ARG 110 HG2 -0.05 -0.05 -0.46 -0.04 1.67 1.07 1pnsM1 ARG 110 HG3 -0.03 0.16 -0.03 -0.04 1.67 1.72 1pnsM1 ARG 110 HD2 -0.02 -0.05 -0.12 -0.04 3.22 2.98 1pnsM1 ARG 110 HD3 -0.05 -0.21 -0.13 -0.04 3.22 2.79 1pnsM1 LYS 111 H -0.01 0.11 0.15 -0.55 8.42 8.11 1pnsM1 LYS 111 HA -0.01 0.27 0.77 -0.75 4.32 4.59 1pnsM1 LYS 111 HB2 -0.01 -0.13 -0.02 -0.04 1.87 1.67 1pnsM1 LYS 111 HB3 -0.01 -0.01 -0.10 -0.04 1.79 1.64 1pnsM1 LYS 111 HG2 -0.01 0.11 -0.04 -0.04 1.46 1.47 1pnsM1 LYS 111 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.37 1pnsM1 LYS 111 HD2 -0.01 -0.12 -0.17 -0.04 1.69 1.36 1pnsM1 LYS 111 HD3 -0.01 0.04 -0.08 -0.04 1.68 1.59 1pnsM1 LYS 111 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 1pnsM1 LYS 111 HE3 -0.01 -0.11 -0.15 -0.04 2.99 2.68 1pnsM1 GLY 112 H -0.01 0.47 0.16 -0.55 8.43 8.51 1pnsM1 GLY 112 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.71 1pnsM1 GLY 112 HA3 -0.00 0.23 0.86 -0.51 4.01 4.59 1pnsM1 PRO 113 HA -0.00 -0.03 0.56 -0.51 4.44 4.46 1pnsM1 PRO 113 HB2 -0.00 0.10 0.00 -0.04 2.28 2.34 1pnsM1 PRO 113 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 1pnsM1 PRO 113 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1pnsM1 PRO 113 HG3 -0.00 -0.00 0.03 -0.04 2.03 2.01 1pnsM1 PRO 113 HD2 -0.00 0.16 0.19 -0.04 3.68 3.99 1pnsM1 PRO 113 HD3 -0.00 0.10 0.20 -0.04 3.65 3.90 1pnsM1 ARG 114 H -0.00 0.03 0.16 -0.55 8.46 8.09 1pnsM1 ARG 114 HA -0.00 0.07 0.35 -0.75 4.34 4.00 1pnsM1 ARG 114 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 1pnsM1 ARG 114 HB3 -0.00 -0.02 0.00 -0.04 1.80 1.74 1pnsM1 ARG 114 HG2 -0.00 0.02 0.04 -0.04 1.67 1.69 1pnsM1 ARG 114 HG3 -0.00 -0.02 0.10 -0.04 1.67 1.71 1pnsM1 ARG 114 HD2 -0.00 0.00 0.03 -0.04 3.22 3.20 1pnsM1 ARG 114 HD3 -0.00 0.03 0.02 -0.04 3.22 3.22 1pnsM1 LYS 115 H -0.00 0.13 0.04 -0.55 8.42 8.03 1pnsM1 LYS 115 HA -0.00 0.19 0.81 -0.75 4.32 4.56 1pnsM1 LYS 115 HB2 -0.00 -0.04 0.18 -0.04 1.87 1.97 1pnsM1 LYS 115 HB3 -0.00 0.01 0.10 -0.04 1.79 1.86 1pnsM1 LYS 115 HG2 -0.00 0.11 -0.19 -0.04 1.46 1.34 1pnsM1 LYS 115 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 1pnsM1 LYS 115 HD2 -0.00 0.12 -0.04 -0.04 1.69 1.73 1pnsM1 LYS 115 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 1pnsM1 LYS 115 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1pnsM1 LYS 115 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 1pnsM1 THR 116 H -0.00 0.11 -0.27 -0.55 8.28 7.57 1pnsM1 THR 116 HA -0.00 -0.03 0.30 -0.75 4.39 3.90 1pnsM1 THR 116 HB -0.00 -0.00 0.02 -0.04 4.32 4.30 1pnsM1 THR 116 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 1pnsM1 VAL 117 H -0.00 0.14 0.20 -0.55 8.24 8.03 1pnsM1 VAL 117 HA -0.00 0.15 0.83 -0.75 4.13 4.36 1pnsM1 VAL 117 HB -0.00 0.06 0.04 -0.04 2.12 2.18 1pnsM1 VAL 117 HG13 -0.00 -0.05 0.14 -0.04 0.97 1.02 1pnsM1 VAL 117 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.85 1pnsM1 ALA 118 H -0.00 0.09 0.15 -0.55 8.40 8.10 1pnsM1 ALA 118 HA -0.00 0.06 0.51 -0.75 4.34 4.16 1pnsM1 ALA 118 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1pnsM1 GLY 119 H -0.00 0.13 0.15 -0.55 8.43 8.16 1pnsM1 GLY 119 HA2 -0.00 0.20 0.68 -0.51 4.01 4.38 1pnsM1 GLY 119 HA3 -0.00 0.05 0.25 -0.51 4.01 3.80 1pnsM1 LYS 120 H -0.00 0.23 0.09 -0.55 8.42 8.19 1pnsM1 LYS 120 HA -0.00 0.10 0.85 -0.75 4.32 4.52 1pnsM1 LYS 120 HB2 -0.00 0.00 -0.03 -0.04 1.87 1.81 1pnsM1 LYS 120 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 1pnsM1 LYS 120 HG2 -0.00 0.08 -0.42 -0.04 1.46 1.07 1pnsM1 LYS 120 HG3 -0.00 -0.04 -0.14 -0.04 1.46 1.24 1pnsM1 LYS 120 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 1pnsM1 LYS 120 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1pnsM1 LYS 120 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.92 1pnsM1 LYS 120 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1pnsM1 LYS 121 H -0.00 0.14 0.04 -0.55 8.42 8.04 1pnsM1 LYS 121 HA -0.00 0.09 0.35 -0.75 4.32 4.00 1pnsM1 LYS 121 HB2 -0.00 -0.02 0.20 -0.04 1.87 2.01 1pnsM1 LYS 121 HB3 -0.00 0.01 0.10 -0.04 1.79 1.86 1pnsM1 LYS 121 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1pnsM1 LYS 121 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.40 1pnsM1 LYS 121 HD2 -0.00 -0.06 -0.10 -0.04 1.69 1.49 1pnsM1 LYS 121 HD3 -0.00 0.02 0.07 -0.04 1.68 1.73 1pnsM1 LYS 121 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1pnsM1 LYS 121 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1pnsM1 LYS 122 H -0.00 0.09 0.07 -0.55 8.42 8.03 1pnsM1 LYS 122 HA -0.00 -0.04 0.37 -0.75 4.32 3.90 1pnsM1 LYS 122 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 1pnsM1 LYS 122 HB3 -0.00 -0.00 0.18 -0.04 1.79 1.93 1pnsM1 LYS 122 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 1pnsM1 LYS 122 HG3 -0.00 0.04 -0.10 -0.04 1.46 1.36 1pnsM1 LYS 122 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1pnsM1 LYS 122 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1pnsM1 LYS 122 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1pnsM1 LYS 122 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 1pnsM1 ALA 123 H -0.00 0.07 0.25 -0.55 8.40 8.17 1pnsM1 ALA 123 HA -0.00 0.01 0.34 -0.75 4.34 3.93 1pnsM1 ALA 123 HB3 -0.00 0.07 0.01 -0.04 1.41 1.45 1pnsM1 PRO 124 HA -0.00 -0.04 0.40 -0.51 4.44 4.29 1pnsM1 PRO 124 HB2 -0.00 0.08 0.11 -0.04 2.28 2.42 1pnsM1 PRO 124 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 1pnsM1 PRO 124 HG2 -0.00 0.07 0.07 -0.04 2.03 2.12 1pnsM1 PRO 124 HG3 -0.00 0.03 0.12 -0.04 2.03 2.14 1pnsM1 PRO 124 HD2 -0.00 0.17 0.08 -0.04 3.68 3.88 1pnsM1 PRO 124 HD3 -0.00 0.04 0.17 -0.04 3.65 3.82 1pnsM1 ARG 125 H -0.00 0.13 -0.01 -0.55 8.46 8.03 1pnsM1 ARG 125 HA -0.00 0.15 0.63 -0.75 4.34 4.37 1pnsM1 ARG 125 HB2 -0.00 -0.04 0.21 -0.04 1.90 2.03 1pnsM1 ARG 125 HB3 -0.00 0.16 0.17 -0.04 1.80 2.08 1pnsM1 ARG 125 HG2 -0.00 0.03 0.02 -0.04 1.67 1.69 1pnsM1 ARG 125 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.60 1pnsM1 ARG 125 HD2 -0.00 0.01 -0.74 -0.04 3.22 2.44 1pnsM1 ARG 125 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.11 1pnsM1 LYS 126 H -0.00 -0.03 -0.80 -0.55 8.42 7.04 1pnsM1 LYS 126 HA -0.00 0.08 0.16 -0.75 4.32 3.80 1pnsM1 LYS 126 HB2 -0.00 0.05 -0.01 -0.04 1.87 1.87 1pnsM1 LYS 126 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 1pnsM1 LYS 126 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 1pnsM1 LYS 126 HG3 -0.00 -0.09 -0.01 -0.04 1.46 1.31 1pnsM1 LYS 126 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1pnsM1 LYS 126 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1pnsM1 LYS 126 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1pnsM1 LYS 126 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92