============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 66.932 105.885 140.398 -99.200 -91.000 HIS 13 0.900 64.497 118.823 128.781 -99.200 -91.000 HIS 16 0.900 59.456 111.971 137.860 -99.200 -91.000 TYR 17 0.840 66.124 115.371 141.455 -99.200 -91.000 TYR 32 0.840 68.668 103.364 146.415 -99.200 -91.000 TYR 38 0.840 57.375 109.258 145.960 -99.200 -91.000 TYR 39 0.840 61.641 117.535 144.802 -99.200 -91.000 TRP 48 1.040 54.119 118.259 144.912 -99.200 -91.000 TRP6 48 1.020 55.809 119.398 146.106 -99.200 -91.000 TYR 58 0.840 68.477 103.646 162.095 -99.200 -91.000 TRP 59 1.040 68.989 105.478 157.241 -99.200 -91.000 TRP6 59 1.020 70.912 104.162 157.629 -99.200 -91.000 PHE 80 1.000 65.275 118.174 159.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnsP1 MET 1 HA 0.01 -0.04 0.25 -0.75 4.52 4.00 1pnsP1 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1pnsP1 MET 1 HB3 0.01 -0.06 0.07 -0.04 2.03 2.00 1pnsP1 MET 1 HG2 0.01 0.20 -0.26 -0.04 2.63 2.53 1pnsP1 MET 1 HG3 0.02 0.00 0.02 -0.04 2.56 2.55 1pnsP1 MET 1 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.95 1pnsP1 VAL 2 H 0.01 0.12 0.11 -0.55 8.24 7.93 1pnsP1 VAL 2 HA -0.04 0.05 0.63 -0.75 4.13 4.00 1pnsP1 VAL 2 HB -0.03 -0.05 0.04 -0.04 2.12 2.04 1pnsP1 VAL 2 HG13 0.06 0.02 -0.00 -0.04 0.97 1.01 1pnsP1 VAL 2 HG23 -0.16 -0.01 -0.24 -0.04 0.95 0.51 1pnsP1 LYS 3 H -0.07 0.66 0.39 -0.55 8.42 8.85 1pnsP1 LYS 3 HA -0.02 0.05 1.08 -0.75 4.32 4.68 1pnsP1 LYS 3 HB2 -0.02 -0.05 -0.03 -0.04 1.87 1.73 1pnsP1 LYS 3 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.67 1pnsP1 LYS 3 HG2 -0.00 0.10 -0.07 -0.04 1.46 1.45 1pnsP1 LYS 3 HG3 -0.01 0.09 -0.08 -0.04 1.46 1.42 1pnsP1 LYS 3 HD2 0.00 -0.10 -0.03 -0.04 1.69 1.52 1pnsP1 LYS 3 HD3 0.00 0.07 -0.03 -0.04 1.68 1.68 1pnsP1 LYS 3 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1pnsP1 LYS 3 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1pnsP1 ILE 4 H -0.01 0.40 -0.08 -0.55 8.25 8.02 1pnsP1 ILE 4 HA -0.07 0.43 0.95 -0.75 4.18 4.73 1pnsP1 ILE 4 HB 0.03 -0.10 0.03 -0.04 1.89 1.80 1pnsP1 ILE 4 HG12 -0.04 0.07 -0.20 -0.04 1.49 1.28 1pnsP1 ILE 4 HG13 0.02 -0.08 -0.45 -0.04 1.21 0.65 1pnsP1 ILE 4 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 1pnsP1 ILE 4 HD13 0.11 0.00 -0.18 -0.04 0.88 0.77 1pnsP1 ARG 5 H -0.03 0.67 0.28 -0.55 8.46 8.83 1pnsP1 ARG 5 HA 0.01 -0.01 0.76 -0.75 4.34 4.35 1pnsP1 ARG 5 HB2 0.03 -0.14 0.20 -0.04 1.90 1.95 1pnsP1 ARG 5 HB3 0.01 0.02 -0.19 -0.04 1.80 1.60 1pnsP1 ARG 5 HG2 0.01 -0.01 -0.14 -0.04 1.67 1.49 1pnsP1 ARG 5 HG3 0.05 0.28 -0.17 -0.04 1.67 1.78 1pnsP1 ARG 5 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.11 1pnsP1 ARG 5 HD3 0.01 -0.02 -0.15 -0.04 3.22 3.01 1pnsP1 LEU 6 H 0.06 0.06 0.14 -0.55 8.37 8.08 1pnsP1 LEU 6 HA 0.15 0.14 0.51 -0.75 4.35 4.40 1pnsP1 LEU 6 HB2 0.10 -0.01 0.05 -0.04 1.64 1.73 1pnsP1 LEU 6 HB3 0.46 -0.01 -0.09 -0.04 1.64 1.95 1pnsP1 LEU 6 HG 0.16 0.00 -0.15 -0.04 1.64 1.60 1pnsP1 LEU 6 HD13 0.01 -0.00 -0.28 -0.04 0.93 0.61 1pnsP1 LEU 6 HD23 -0.36 0.01 -0.11 -0.04 0.89 0.39 1pnsP1 ALA 7 H 0.29 -0.18 0.15 -0.55 8.40 8.12 1pnsP1 ALA 7 HA 0.13 0.18 0.78 -0.75 4.34 4.68 1pnsP1 ALA 7 HB3 0.25 0.05 0.05 -0.04 1.41 1.72 1pnsP1 ARG 8 H -0.01 0.14 0.01 -0.55 8.46 8.05 1pnsP1 ARG 8 HA -0.42 -0.09 0.39 -0.75 4.34 3.47 1pnsP1 ARG 8 HB2 -0.11 -0.00 0.12 -0.04 1.90 1.86 1pnsP1 ARG 8 HB3 -0.20 0.07 -0.04 -0.04 1.80 1.59 1pnsP1 ARG 8 HG2 -0.46 -0.04 -0.01 -0.04 1.67 1.12 1pnsP1 ARG 8 HG3 -0.10 0.04 -0.01 -0.04 1.67 1.56 1pnsP1 ARG 8 HD2 -0.16 0.06 -0.10 -0.04 3.22 2.98 1pnsP1 ARG 8 HD3 -0.30 -0.20 0.01 -0.04 3.22 2.69 1pnsP1 PHE 9 H -0.06 0.16 0.37 -0.55 8.34 8.27 1pnsP1 PHE 9 HA -0.04 0.16 0.84 -0.75 4.62 4.83 1pnsP1 PHE 9 HB2 0.01 0.15 0.12 -0.04 3.15 3.39 1pnsP1 PHE 9 HB3 -0.01 -0.03 0.13 -0.04 3.06 3.11 1pnsP1 PHE 9 HD2 0.02 0.04 -0.06 -0.04 7.28 7.25 1pnsP1 PHE 9 HE2 0.11 -0.02 -0.03 -0.04 7.38 7.40 1pnsP1 PHE 9 HZ 0.16 0.01 -0.03 -0.04 7.32 7.42 1pnsP1 GLY 10 H -0.06 -0.29 0.22 -0.55 8.43 7.74 1pnsP1 GLY 10 HA2 0.08 0.15 0.43 -0.51 4.01 4.16 1pnsP1 GLY 10 HA3 0.08 -0.12 0.60 -0.51 4.01 4.06 1pnsP1 SER 11 H -0.00 0.27 -0.13 -0.55 8.46 8.06 1pnsP1 SER 11 HA -0.04 0.07 0.29 -0.75 4.49 4.05 1pnsP1 SER 11 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.93 1pnsP1 SER 11 HB3 -0.02 0.27 0.06 -0.04 3.93 4.20 1pnsP1 LYS 12 H -0.05 0.18 0.09 -0.55 8.42 8.09 1pnsP1 LYS 12 HA -0.18 -0.02 0.36 -0.75 4.32 3.73 1pnsP1 LYS 12 HB2 -0.09 0.01 0.16 -0.04 1.87 1.91 1pnsP1 LYS 12 HB3 -0.08 0.06 0.08 -0.04 1.79 1.80 1pnsP1 LYS 12 HG2 -0.57 -0.02 0.03 -0.04 1.46 0.87 1pnsP1 LYS 12 HG3 -0.19 -0.00 0.04 -0.04 1.46 1.27 1pnsP1 LYS 12 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 1pnsP1 LYS 12 HD3 -0.17 0.01 -0.01 -0.04 1.68 1.47 1pnsP1 LYS 12 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.88 1pnsP1 LYS 12 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.91 1pnsP1 HIS 13 H -0.23 0.10 0.22 -0.55 8.41 7.95 1pnsP1 HIS 13 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1pnsP1 HIS 13 HB2 -0.00 0.25 -0.04 -0.04 3.26 3.43 1pnsP1 HIS 13 HB3 -0.00 0.01 0.19 -0.04 3.20 3.35 1pnsP1 HIS 13 HD2 -0.00 0.04 -0.12 -0.04 6.97 6.85 1pnsP1 HIS 13 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1pnsP1 ASN 14 H 0.03 0.46 -0.79 -0.55 8.53 7.68 1pnsP1 ASN 14 HA 0.08 0.18 0.79 -0.75 4.76 5.05 1pnsP1 ASN 14 HB2 0.07 0.07 -0.19 -0.04 2.88 2.79 1pnsP1 ASN 14 HB3 0.06 -0.08 -0.09 -0.04 2.79 2.64 1pnsP1 ASN 14 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 1pnsP1 ASN 14 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 1pnsP1 PRO 15 HA -0.07 -0.15 0.56 -0.51 4.44 4.26 1pnsP1 PRO 15 HB2 -0.11 0.00 -0.01 -0.04 2.28 2.12 1pnsP1 PRO 15 HB3 -0.07 0.01 0.10 -0.04 2.02 2.02 1pnsP1 PRO 15 HG2 -0.05 -0.00 0.08 -0.04 2.03 2.01 1pnsP1 PRO 15 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 1pnsP1 PRO 15 HD2 0.01 0.30 -0.19 -0.04 3.68 3.76 1pnsP1 PRO 15 HD3 0.02 -0.00 -0.20 -0.04 3.65 3.44 1pnsP1 HIS 16 H -0.10 -0.14 0.26 -0.55 8.41 7.88 1pnsP1 HIS 16 HA 0.03 0.18 0.81 -0.75 4.63 4.90 1pnsP1 HIS 16 HB2 0.01 -0.00 -0.02 -0.04 3.26 3.21 1pnsP1 HIS 16 HB3 0.03 0.07 -0.01 -0.04 3.20 3.24 1pnsP1 HIS 16 HD2 0.01 -0.03 -0.04 -0.04 6.97 6.88 1pnsP1 HIS 16 HE1 -0.00 -0.03 -0.09 -0.04 7.75 7.58 1pnsP1 TYR 17 H 0.40 0.49 0.29 -0.55 8.29 8.92 1pnsP1 TYR 17 HA 0.20 0.39 0.81 -0.75 4.56 5.20 1pnsP1 TYR 17 HB2 0.24 0.04 0.05 -0.04 3.06 3.35 1pnsP1 TYR 17 HB3 0.17 -0.21 0.04 -0.04 2.98 2.94 1pnsP1 TYR 17 HD2 -0.01 0.06 -0.11 -0.04 7.15 7.05 1pnsP1 TYR 17 HE2 -0.02 0.04 -0.09 -0.04 6.85 6.75 1pnsP1 ARG 18 H 0.30 -0.06 0.25 -0.55 8.46 8.39 1pnsP1 ARG 18 HA 0.16 0.17 1.09 -0.75 4.34 5.01 1pnsP1 ARG 18 HB2 0.10 -0.00 0.19 -0.04 1.90 2.14 1pnsP1 ARG 18 HB3 -0.14 0.04 0.03 -0.04 1.80 1.69 1pnsP1 ARG 18 HG2 -0.05 0.03 0.01 -0.04 1.67 1.62 1pnsP1 ARG 18 HG3 -0.06 0.04 -0.18 -0.04 1.67 1.43 1pnsP1 ARG 18 HD2 -0.66 0.01 -0.03 -0.04 3.22 2.51 1pnsP1 ARG 18 HD3 -0.28 -0.03 -0.02 -0.04 3.22 2.85 1pnsP1 ILE 19 H 0.12 0.10 -0.30 -0.55 8.25 7.62 1pnsP1 ILE 19 HA 0.04 0.06 0.29 -0.75 4.18 3.82 1pnsP1 ILE 19 HB 0.01 -0.11 -0.12 -0.04 1.89 1.63 1pnsP1 ILE 19 HG12 0.03 -0.03 -0.18 -0.04 1.49 1.27 1pnsP1 ILE 19 HG13 0.10 -0.12 -0.26 -0.04 1.21 0.90 1pnsP1 ILE 19 HG23 -0.01 0.00 -0.28 -0.04 0.93 0.61 1pnsP1 ILE 19 HD13 -0.03 0.04 -0.14 -0.04 0.88 0.71 1pnsP1 VAL 20 H -0.03 0.79 0.50 -0.55 8.24 8.95 1pnsP1 VAL 20 HA -0.19 0.13 1.13 -0.75 4.13 4.46 1pnsP1 VAL 20 HB -0.10 0.11 0.09 -0.04 2.12 2.18 1pnsP1 VAL 20 HG13 -0.05 -0.05 -0.30 -0.04 0.97 0.54 1pnsP1 VAL 20 HG23 -0.76 0.01 -0.16 -0.04 0.95 -0.01 1pnsP1 VAL 21 H -0.18 0.64 0.30 -0.55 8.24 8.45 1pnsP1 VAL 21 HA -0.28 0.44 1.12 -0.75 4.13 4.66 1pnsP1 VAL 21 HB -0.65 -0.08 0.21 -0.04 2.12 1.56 1pnsP1 VAL 21 HG13 -1.66 0.01 -0.12 -0.04 0.97 -0.85 1pnsP1 VAL 21 HG23 -0.66 -0.01 -0.15 -0.04 0.95 0.10 1pnsP1 THR 22 H -0.12 0.42 0.15 -0.55 8.28 8.18 1pnsP1 THR 22 HA -0.06 0.08 0.97 -0.75 4.39 4.62 1pnsP1 THR 22 HB 0.08 -0.07 -0.16 -0.04 4.32 4.13 1pnsP1 THR 22 HG23 0.01 0.04 -0.25 -0.04 1.22 0.97 1pnsP1 ASP 23 H -0.02 0.18 0.14 -0.55 8.40 8.16 1pnsP1 ASP 23 HA -0.03 0.13 0.63 -0.75 4.63 4.61 1pnsP1 ASP 23 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1pnsP1 ASP 23 HB3 -0.00 -0.03 0.11 -0.04 2.70 2.74 1pnsP1 ALA 24 H -0.01 0.62 0.07 -0.55 8.40 8.54 1pnsP1 ALA 24 HA -0.00 -0.03 0.29 -0.75 4.34 3.85 1pnsP1 ALA 24 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 1pnsP1 ARG 25 H 0.00 0.00 -0.45 -0.55 8.46 7.46 1pnsP1 ARG 25 HA 0.01 0.13 0.47 -0.75 4.34 4.19 1pnsP1 ARG 25 HB2 0.00 -0.03 -0.03 -0.04 1.90 1.80 1pnsP1 ARG 25 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 1pnsP1 ARG 25 HG2 0.00 0.01 -0.03 -0.04 1.67 1.62 1pnsP1 ARG 25 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 1pnsP1 ARG 25 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1pnsP1 ARG 25 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1pnsP1 ARG 26 H 0.01 0.48 -0.21 -0.55 8.46 8.19 1pnsP1 ARG 26 HA 0.01 0.04 0.49 -0.75 4.34 4.12 1pnsP1 ARG 26 HB2 0.02 0.09 0.03 -0.04 1.90 2.00 1pnsP1 ARG 26 HB3 0.02 -0.08 0.07 -0.04 1.80 1.77 1pnsP1 ARG 26 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.58 1pnsP1 ARG 26 HG3 0.01 -0.08 0.06 -0.04 1.67 1.62 1pnsP1 ARG 26 HD2 0.02 0.33 0.01 -0.04 3.22 3.53 1pnsP1 ARG 26 HD3 0.01 -0.20 0.09 -0.04 3.22 3.07 1pnsP1 LYS 27 H 0.01 0.01 0.15 -0.55 8.42 8.04 1pnsP1 LYS 27 HA 0.00 0.11 0.44 -0.75 4.32 4.13 1pnsP1 LYS 27 HB2 -0.00 -0.09 -0.06 -0.04 1.87 1.68 1pnsP1 LYS 27 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1pnsP1 LYS 27 HG2 -0.01 0.07 0.07 -0.04 1.46 1.55 1pnsP1 LYS 27 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.52 1pnsP1 LYS 27 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1pnsP1 LYS 27 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 1pnsP1 LYS 27 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1pnsP1 LYS 27 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1pnsP1 ARG 28 H 0.00 0.11 0.17 -0.55 8.46 8.19 1pnsP1 ARG 28 HA 0.04 0.21 0.39 -0.75 4.34 4.23 1pnsP1 ARG 28 HB2 0.05 0.07 0.14 -0.04 1.90 2.11 1pnsP1 ARG 28 HB3 0.02 0.03 0.15 -0.04 1.80 1.96 1pnsP1 ARG 28 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.69 1pnsP1 ARG 28 HG3 -0.02 0.07 -0.19 -0.04 1.67 1.48 1pnsP1 ARG 28 HD2 0.04 -0.24 -0.00 -0.04 3.22 2.97 1pnsP1 ARG 28 HD3 0.06 0.06 0.02 -0.04 3.22 3.32 1pnsP1 ASP 29 H -0.02 -0.02 -0.18 -0.55 8.40 7.64 1pnsP1 ASP 29 HA -0.04 0.22 0.69 -0.75 4.63 4.74 1pnsP1 ASP 29 HB2 -0.10 -0.07 0.04 -0.04 2.71 2.53 1pnsP1 ASP 29 HB3 -0.24 0.08 0.17 -0.04 2.70 2.66 1pnsP1 GLY 30 H 0.04 0.30 -0.83 -0.55 8.43 7.39 1pnsP1 GLY 30 HA2 0.01 0.10 0.44 -0.51 4.01 4.05 1pnsP1 GLY 30 HA3 0.02 -0.07 0.27 -0.51 4.01 3.71 1pnsP1 LYS 31 H -0.01 0.05 0.11 -0.55 8.42 8.02 1pnsP1 LYS 31 HA -0.15 0.07 0.45 -0.75 4.32 3.94 1pnsP1 LYS 31 HB2 -0.06 -0.02 0.11 -0.04 1.87 1.86 1pnsP1 LYS 31 HB3 -0.03 -0.06 0.17 -0.04 1.79 1.83 1pnsP1 LYS 31 HG2 -0.06 0.05 -0.30 -0.04 1.46 1.10 1pnsP1 LYS 31 HG3 -0.17 0.05 -0.02 -0.04 1.46 1.27 1pnsP1 LYS 31 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.61 1pnsP1 LYS 31 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 1pnsP1 LYS 31 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.89 1pnsP1 LYS 31 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1pnsP1 TYR 32 H -0.56 0.11 0.14 -0.55 8.29 7.43 1pnsP1 TYR 32 HA -0.02 0.11 0.70 -0.75 4.56 4.60 1pnsP1 TYR 32 HB2 -0.04 -0.09 -0.01 -0.04 3.06 2.88 1pnsP1 TYR 32 HB3 0.01 0.06 -0.09 -0.04 2.98 2.92 1pnsP1 TYR 32 HD2 0.06 0.05 -0.25 -0.04 7.15 6.97 1pnsP1 TYR 32 HE2 0.09 -0.01 -0.10 -0.04 6.85 6.79 1pnsP1 ILE 33 H 0.05 0.58 0.36 -0.55 8.25 8.70 1pnsP1 ILE 33 HA 0.03 0.09 0.68 -0.75 4.18 4.22 1pnsP1 ILE 33 HB -0.31 0.23 0.20 -0.04 1.89 1.97 1pnsP1 ILE 33 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.38 1pnsP1 ILE 33 HG13 -0.05 -0.15 0.11 -0.04 1.21 1.08 1pnsP1 ILE 33 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.88 1pnsP1 ILE 33 HD13 -0.21 -0.01 -0.28 -0.04 0.88 0.34 1pnsP1 GLU 34 H 0.11 0.20 0.20 -0.55 8.60 8.56 1pnsP1 GLU 34 HA 0.23 0.08 0.44 -0.75 4.29 4.29 1pnsP1 GLU 34 HB2 0.28 0.17 -0.10 -0.04 2.09 2.40 1pnsP1 GLU 34 HB3 0.14 -0.07 -0.10 -0.04 1.99 1.92 1pnsP1 GLU 34 HG2 0.18 0.29 -0.12 -0.04 2.34 2.65 1pnsP1 GLU 34 HG3 0.19 -0.05 0.14 -0.04 2.34 2.58 1pnsP1 LYS 35 H 0.14 0.19 0.17 -0.55 8.42 8.36 1pnsP1 LYS 35 HA -0.24 0.17 0.85 -0.75 4.32 4.35 1pnsP1 LYS 35 HB2 -0.00 -0.00 0.04 -0.04 1.87 1.87 1pnsP1 LYS 35 HB3 0.05 -0.01 0.08 -0.04 1.79 1.86 1pnsP1 LYS 35 HG2 -0.02 -0.10 0.00 -0.04 1.46 1.30 1pnsP1 LYS 35 HG3 -0.21 0.07 0.04 -0.04 1.46 1.32 1pnsP1 LYS 35 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1pnsP1 LYS 35 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.56 1pnsP1 LYS 35 HE2 0.09 0.02 -0.09 -0.04 2.99 2.97 1pnsP1 LYS 35 HE3 -0.09 0.01 0.01 -0.04 2.99 2.87 1pnsP1 ILE 36 H -0.04 0.59 0.32 -0.55 8.25 8.57 1pnsP1 ILE 36 HA 0.06 0.15 0.77 -0.75 4.18 4.41 1pnsP1 ILE 36 HB 0.08 0.03 0.09 -0.04 1.89 2.05 1pnsP1 ILE 36 HG12 -0.01 0.04 -0.26 -0.04 1.49 1.22 1pnsP1 ILE 36 HG13 0.01 0.02 -0.35 -0.04 1.21 0.84 1pnsP1 ILE 36 HG23 0.22 -0.02 -0.35 -0.04 0.93 0.74 1pnsP1 ILE 36 HD13 0.06 -0.02 -0.21 -0.04 0.88 0.68 1pnsP1 GLY 37 H 0.01 0.26 0.26 -0.55 8.43 8.41 1pnsP1 GLY 37 HA2 -0.04 -0.03 0.17 -0.51 4.01 3.60 1pnsP1 GLY 37 HA3 -0.04 0.17 0.45 -0.51 4.01 4.07 1pnsP1 TYR 38 H -0.24 0.53 0.31 -0.55 8.29 8.34 1pnsP1 TYR 38 HA 0.11 -0.01 0.72 -0.75 4.56 4.63 1pnsP1 TYR 38 HB2 0.11 0.15 0.15 -0.04 3.06 3.42 1pnsP1 TYR 38 HB3 0.03 0.07 -0.07 -0.04 2.98 2.97 1pnsP1 TYR 38 HD2 0.08 0.02 -0.31 -0.04 7.15 6.90 1pnsP1 TYR 38 HE2 0.06 0.10 -0.09 -0.04 6.85 6.88 1pnsP1 TYR 39 H 0.42 0.54 0.16 -0.55 8.29 8.87 1pnsP1 TYR 39 HA 0.23 0.26 0.85 -0.75 4.56 5.16 1pnsP1 TYR 39 HB2 0.10 0.11 -0.14 -0.04 3.06 3.08 1pnsP1 TYR 39 HB3 0.15 -0.15 -0.06 -0.04 2.98 2.87 1pnsP1 TYR 39 HD2 0.12 0.05 -0.02 -0.04 7.15 7.27 1pnsP1 TYR 39 HE2 0.00 0.04 -0.11 -0.04 6.85 6.74 1pnsP1 ASP 40 H 0.42 0.71 0.22 -0.55 8.40 9.20 1pnsP1 ASP 40 HA -0.29 0.20 0.94 -0.75 4.63 4.73 1pnsP1 ASP 40 HB2 0.16 0.07 0.08 -0.04 2.71 2.97 1pnsP1 ASP 40 HB3 0.29 0.01 0.32 -0.04 2.70 3.27 1pnsP1 PRO 41 HA -0.49 0.07 0.36 -0.51 4.44 3.87 1pnsP1 PRO 41 HB2 -0.13 0.06 0.03 -0.04 2.28 2.20 1pnsP1 PRO 41 HB3 -0.10 0.02 0.05 -0.04 2.02 1.95 1pnsP1 PRO 41 HG2 0.26 -0.01 -0.03 -0.04 2.03 2.20 1pnsP1 PRO 41 HG3 -0.43 -0.01 -0.00 -0.04 2.03 1.55 1pnsP1 PRO 41 HD2 -0.33 0.34 0.21 -0.04 3.68 3.87 1pnsP1 PRO 41 HD3 -0.32 0.31 0.26 -0.04 3.65 3.86 1pnsP1 ARG 42 H -0.24 0.09 -0.29 -0.55 8.46 7.47 1pnsP1 ARG 42 HA -0.21 0.24 0.75 -0.75 4.34 4.36 1pnsP1 ARG 42 HB2 -0.11 -0.02 0.02 -0.04 1.90 1.74 1pnsP1 ARG 42 HB3 -0.10 0.05 0.12 -0.04 1.80 1.82 1pnsP1 ARG 42 HG2 -0.09 0.04 -0.11 -0.04 1.67 1.47 1pnsP1 ARG 42 HG3 -0.11 -0.09 -0.05 -0.04 1.67 1.38 1pnsP1 ARG 42 HD2 -0.04 0.01 0.03 -0.04 3.22 3.17 1pnsP1 ARG 42 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 1pnsP1 LYS 43 H -0.37 0.56 -0.29 -0.55 8.42 7.77 1pnsP1 LYS 43 HA -0.20 -0.02 0.37 -0.75 4.32 3.72 1pnsP1 LYS 43 HB2 -0.50 0.09 0.03 -0.04 1.87 1.45 1pnsP1 LYS 43 HB3 -1.07 -0.01 0.13 -0.04 1.79 0.80 1pnsP1 LYS 43 HG2 -2.42 -0.03 -0.01 -0.04 1.46 -1.04 1pnsP1 LYS 43 HG3 -2.08 0.11 0.02 -0.04 1.46 -0.54 1pnsP1 LYS 43 HD2 -0.52 -0.07 -0.29 -0.04 1.69 0.76 1pnsP1 LYS 43 HD3 -0.49 -0.01 -0.14 -0.04 1.68 1.00 1pnsP1 LYS 43 HE2 -0.62 -0.06 -0.01 -0.04 2.99 2.26 1pnsP1 LYS 43 HE3 -0.70 0.04 0.02 -0.04 2.99 2.31 1pnsP1 THR 44 H -0.02 -0.01 -0.26 -0.55 8.28 7.44 1pnsP1 THR 44 HA -0.01 0.19 0.46 -0.75 4.39 4.28 1pnsP1 THR 44 HB 0.04 0.01 0.09 -0.04 4.32 4.42 1pnsP1 THR 44 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1pnsP1 THR 45 H 0.17 0.09 -0.41 -0.55 8.28 7.57 1pnsP1 THR 45 HA 0.11 0.24 0.67 -0.75 4.39 4.66 1pnsP1 THR 45 HB 0.11 0.01 0.04 -0.04 4.32 4.44 1pnsP1 THR 45 HG23 0.10 0.01 -0.30 -0.04 1.22 0.98 1pnsP1 PRO 46 HA 0.22 0.11 0.39 -0.51 4.44 4.65 1pnsP1 PRO 46 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 1pnsP1 PRO 46 HB3 0.09 0.05 0.11 -0.04 2.02 2.23 1pnsP1 PRO 46 HG2 0.08 0.01 -0.03 -0.04 2.03 2.05 1pnsP1 PRO 46 HG3 0.06 0.06 0.04 -0.04 2.03 2.16 1pnsP1 PRO 46 HD2 0.10 0.09 0.16 -0.04 3.68 3.99 1pnsP1 PRO 46 HD3 0.09 0.19 0.17 -0.04 3.65 4.05 1pnsP1 ASP 47 H 0.16 0.07 -0.62 -0.55 8.40 7.46 1pnsP1 ASP 47 HA -0.02 0.20 0.83 -0.75 4.63 4.89 1pnsP1 ASP 47 HB2 0.07 0.03 -0.04 -0.04 2.71 2.73 1pnsP1 ASP 47 HB3 0.14 0.00 0.10 -0.04 2.70 2.89 1pnsP1 TRP 48 H -0.11 0.32 -0.19 -0.55 7.97 7.45 1pnsP1 TRP 48 HA 0.19 0.18 0.89 -0.75 4.62 5.13 1pnsP1 TRP 48 HB2 0.09 0.01 0.36 -0.04 3.23 3.65 1pnsP1 TRP 48 HB3 0.07 -0.05 0.11 -0.04 3.23 3.32 1pnsP1 TRP 48 HD1 0.05 0.25 0.03 -0.04 7.22 7.51 1pnsP1 TRP 48 HE1 0.04 0.01 0.01 -0.04 10.20 10.22 1pnsP1 TRP 48 HE3 0.31 -0.13 0.01 -0.04 7.59 7.75 1pnsP1 TRP 48 HZ2 0.04 0.00 -0.00 -0.04 7.44 7.44 1pnsP1 TRP 48 HZ3 0.11 -0.05 -0.03 -0.04 7.13 7.12 1pnsP1 TRP 48 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.16 1pnsP1 LEU 49 H -0.17 0.10 -0.38 -0.55 8.37 7.38 1pnsP1 LEU 49 HA -0.06 0.20 0.58 -0.75 4.35 4.31 1pnsP1 LEU 49 HB2 0.02 0.14 -0.03 -0.04 1.64 1.72 1pnsP1 LEU 49 HB3 -0.67 -0.04 -0.02 -0.04 1.64 0.87 1pnsP1 LEU 49 HG -0.22 -0.02 -0.30 -0.04 1.64 1.05 1pnsP1 LEU 49 HD13 -0.02 0.06 0.05 -0.04 0.93 0.98 1pnsP1 LEU 49 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.62 1pnsP1 LYS 50 H -0.83 0.23 0.20 -0.55 8.42 7.46 1pnsP1 LYS 50 HA -0.27 0.15 0.81 -0.75 4.32 4.26 1pnsP1 LYS 50 HB2 -0.38 0.04 0.03 -0.04 1.87 1.51 1pnsP1 LYS 50 HB3 -1.10 -0.03 0.10 -0.04 1.79 0.72 1pnsP1 LYS 50 HG2 -0.16 -0.01 -0.10 -0.04 1.46 1.16 1pnsP1 LYS 50 HG3 -0.12 -0.02 0.10 -0.04 1.46 1.39 1pnsP1 LYS 50 HD2 0.07 0.03 -0.02 -0.04 1.69 1.73 1pnsP1 LYS 50 HD3 0.14 0.00 -0.07 -0.04 1.68 1.71 1pnsP1 LYS 50 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1pnsP1 LYS 50 HE3 0.07 0.04 -0.06 -0.04 2.99 3.00 1pnsP1 VAL 51 H -0.15 -0.03 0.24 -0.55 8.24 7.76 1pnsP1 VAL 51 HA -0.11 0.21 0.94 -0.75 4.13 4.41 1pnsP1 VAL 51 HB -0.11 -0.00 -0.03 -0.04 2.12 1.93 1pnsP1 VAL 51 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 1pnsP1 VAL 51 HG23 -0.13 0.01 -0.42 -0.04 0.95 0.37 1pnsP1 ASP 52 H -0.07 -0.04 0.20 -0.55 8.40 7.94 1pnsP1 ASP 52 HA -0.03 -0.02 0.44 -0.75 4.63 4.26 1pnsP1 ASP 52 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.69 1pnsP1 ASP 52 HB3 0.00 0.41 -0.17 -0.04 2.70 2.90 1pnsP1 VAL 53 H -0.06 0.11 -0.05 -0.55 8.24 7.70 1pnsP1 VAL 53 HA -0.07 0.07 0.27 -0.75 4.13 3.65 1pnsP1 VAL 53 HB -0.11 0.09 0.07 -0.04 2.12 2.13 1pnsP1 VAL 53 HG13 -0.08 0.02 0.05 -0.04 0.97 0.91 1pnsP1 VAL 53 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 1pnsP1 GLU 54 H -0.03 -0.02 -0.41 -0.55 8.60 7.60 1pnsP1 GLU 54 HA -0.02 0.11 0.38 -0.75 4.29 4.00 1pnsP1 GLU 54 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 1pnsP1 GLU 54 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.96 1pnsP1 GLU 54 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.25 1pnsP1 GLU 54 HG3 -0.03 0.02 -0.19 -0.04 2.34 2.09 1pnsP1 ARG 55 H 0.02 0.18 -0.03 -0.55 8.46 8.07 1pnsP1 ARG 55 HA 0.04 0.04 0.38 -0.75 4.34 4.05 1pnsP1 ARG 55 HB2 0.10 0.17 0.19 -0.04 1.90 2.31 1pnsP1 ARG 55 HB3 0.22 -0.00 -0.03 -0.04 1.80 1.95 1pnsP1 ARG 55 HG2 0.01 -0.09 0.05 -0.04 1.67 1.60 1pnsP1 ARG 55 HG3 0.06 0.02 0.08 -0.04 1.67 1.79 1pnsP1 ARG 55 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 1pnsP1 ARG 55 HD3 0.16 0.03 0.00 -0.04 3.22 3.37 1pnsP1 ALA 56 H 0.06 0.39 -0.09 -0.55 8.40 8.22 1pnsP1 ALA 56 HA 0.20 -0.02 0.34 -0.75 4.34 4.11 1pnsP1 ALA 56 HB3 -0.03 0.04 0.05 -0.04 1.41 1.44 1pnsP1 ARG 57 H -0.02 0.48 -0.08 -0.55 8.46 8.29 1pnsP1 ARG 57 HA -0.03 -0.03 0.30 -0.75 4.34 3.83 1pnsP1 ARG 57 HB2 -0.01 0.21 0.12 -0.04 1.90 2.17 1pnsP1 ARG 57 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.72 1pnsP1 ARG 57 HG2 -0.08 0.03 0.09 -0.04 1.67 1.68 1pnsP1 ARG 57 HG3 -0.09 -0.01 0.16 -0.04 1.67 1.69 1pnsP1 ARG 57 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1pnsP1 ARG 57 HD3 -0.03 -0.06 0.02 -0.04 3.22 3.10 1pnsP1 TYR 58 H 0.07 0.30 -0.59 -0.55 8.29 7.51 1pnsP1 TYR 58 HA -0.14 0.02 0.48 -0.75 4.56 4.16 1pnsP1 TYR 58 HB2 -0.20 -0.06 0.10 -0.04 3.06 2.86 1pnsP1 TYR 58 HB3 -0.31 0.22 0.23 -0.04 2.98 3.07 1pnsP1 TYR 58 HD2 -0.90 -0.00 -0.05 -0.04 7.15 6.15 1pnsP1 TYR 58 HE2 -1.01 -0.02 -0.06 -0.04 6.85 5.72 1pnsP1 TRP 59 H 0.04 0.52 0.13 -0.55 7.97 8.11 1pnsP1 TRP 59 HA -0.32 0.02 0.39 -0.75 4.62 3.95 1pnsP1 TRP 59 HB2 0.00 0.08 0.14 -0.04 3.23 3.41 1pnsP1 TRP 59 HB3 -0.02 -0.08 -0.09 -0.04 3.23 3.00 1pnsP1 TRP 59 HD1 0.10 -0.02 -0.18 -0.04 7.22 7.08 1pnsP1 TRP 59 HE1 0.13 -0.02 -0.10 -0.04 10.20 10.17 1pnsP1 TRP 59 HE3 -0.05 -0.00 -0.02 -0.04 7.59 7.47 1pnsP1 TRP 59 HZ2 0.14 0.01 -0.08 -0.04 7.44 7.47 1pnsP1 TRP 59 HZ3 0.05 0.02 -0.04 -0.04 7.13 7.12 1pnsP1 TRP 59 HH2 0.13 -0.01 -0.04 -0.04 7.19 7.23 1pnsP1 LEU 60 H 0.09 0.57 -0.12 -0.55 8.37 8.37 1pnsP1 LEU 60 HA 0.08 0.11 0.40 -0.75 4.35 4.18 1pnsP1 LEU 60 HB2 0.02 0.10 -0.00 -0.04 1.64 1.72 1pnsP1 LEU 60 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1pnsP1 LEU 60 HG 0.09 -0.02 -0.10 -0.04 1.64 1.57 1pnsP1 LEU 60 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1pnsP1 LEU 60 HD23 0.15 0.04 -0.06 -0.04 0.89 0.98 1pnsP1 SER 61 H -0.12 0.42 -0.52 -0.55 8.46 7.69 1pnsP1 SER 61 HA -0.07 -0.08 0.38 -0.75 4.49 3.97 1pnsP1 SER 61 HB2 -0.10 -0.03 0.22 -0.04 3.95 3.99 1pnsP1 SER 61 HB3 -0.41 0.68 0.36 -0.04 3.93 4.51 1pnsP1 VAL 62 H -0.13 0.54 -0.75 -0.55 8.24 7.35 1pnsP1 VAL 62 HA -0.05 0.18 0.97 -0.75 4.13 4.47 1pnsP1 VAL 62 HB -0.02 -0.07 0.23 -0.04 2.12 2.21 1pnsP1 VAL 62 HG13 -0.04 -0.01 0.05 -0.04 0.97 0.93 1pnsP1 VAL 62 HG23 -0.52 0.02 -0.18 -0.04 0.95 0.23 1pnsP1 GLY 63 H 0.01 0.38 0.01 -0.55 8.43 8.29 1pnsP1 GLY 63 HA2 0.03 -0.03 0.31 -0.51 4.01 3.82 1pnsP1 GLY 63 HA3 0.05 0.07 0.61 -0.51 4.01 4.23 1pnsP1 ALA 64 H 0.12 0.38 -0.28 -0.55 8.40 8.07 1pnsP1 ALA 64 HA 0.05 0.16 0.21 -0.75 4.34 4.01 1pnsP1 ALA 64 HB3 0.17 -0.04 -0.36 -0.04 1.41 1.14 1pnsP1 GLN 65 H 0.02 0.42 0.36 -0.55 8.47 8.73 1pnsP1 GLN 65 HA 0.04 0.19 0.89 -0.75 4.36 4.73 1pnsP1 GLN 65 HB2 0.02 0.18 0.08 -0.04 2.15 2.39 1pnsP1 GLN 65 HB3 0.01 -0.10 0.12 -0.04 2.02 2.01 1pnsP1 GLN 65 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 1pnsP1 GLN 65 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 1pnsP1 GLN 65 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 1pnsP1 GLN 65 HE22 0.01 -0.04 0.01 -0.04 7.69 7.64 1pnsP1 PRO 66 HA 0.03 0.17 0.80 -0.51 4.44 4.92 1pnsP1 PRO 66 HB2 0.07 0.00 -0.00 -0.04 2.28 2.31 1pnsP1 PRO 66 HB3 0.08 -0.01 0.02 -0.04 2.02 2.06 1pnsP1 PRO 66 HG2 0.06 0.00 0.10 -0.04 2.03 2.16 1pnsP1 PRO 66 HG3 0.19 0.02 0.02 -0.04 2.03 2.22 1pnsP1 PRO 66 HD2 0.06 0.16 0.23 -0.04 3.68 4.10 1pnsP1 PRO 66 HD3 0.09 0.17 -0.12 -0.04 3.65 3.75 1pnsP1 THR 67 H 0.01 0.44 0.37 -0.55 8.28 8.56 1pnsP1 THR 67 HA 0.01 0.14 0.43 -0.75 4.39 4.21 1pnsP1 THR 67 HB 0.01 -0.24 0.10 -0.04 4.32 4.14 1pnsP1 THR 67 HG23 0.00 -0.02 0.10 -0.04 1.22 1.26 1pnsP1 ASP 68 H -0.00 0.16 0.18 -0.55 8.40 8.18 1pnsP1 ASP 68 HA -0.01 0.20 0.43 -0.75 4.63 4.49 1pnsP1 ASP 68 HB2 -0.01 -0.05 0.22 -0.04 2.71 2.83 1pnsP1 ASP 68 HB3 -0.02 0.03 0.05 -0.04 2.70 2.73 1pnsP1 THR 69 H -0.02 0.13 0.01 -0.55 8.28 7.86 1pnsP1 THR 69 HA -0.04 0.09 0.25 -0.75 4.39 3.93 1pnsP1 THR 69 HB -0.05 -0.05 0.00 -0.04 4.32 4.19 1pnsP1 THR 69 HG23 -0.11 0.02 -0.09 -0.04 1.22 0.99 1pnsP1 ALA 70 H -0.01 0.03 -0.64 -0.55 8.40 7.23 1pnsP1 ALA 70 HA -0.04 0.04 0.37 -0.75 4.34 3.96 1pnsP1 ALA 70 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 1pnsP1 ARG 71 H 0.02 0.67 -0.10 -0.55 8.46 8.50 1pnsP1 ARG 71 HA 0.19 0.01 0.39 -0.75 4.34 4.18 1pnsP1 ARG 71 HB2 0.06 0.08 0.08 -0.04 1.90 2.08 1pnsP1 ARG 71 HB3 0.01 0.16 0.20 -0.04 1.80 2.12 1pnsP1 ARG 71 HG2 -0.03 -0.07 -0.33 -0.04 1.67 1.20 1pnsP1 ARG 71 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1pnsP1 ARG 71 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.10 1pnsP1 ARG 71 HD3 -0.22 -0.04 -0.06 -0.04 3.22 2.85 1pnsP1 ARG 72 H -0.00 0.49 -0.19 -0.55 8.46 8.21 1pnsP1 ARG 72 HA 0.02 0.03 0.38 -0.75 4.34 4.02 1pnsP1 ARG 72 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.84 1pnsP1 ARG 72 HB3 -0.04 0.07 0.03 -0.04 1.80 1.82 1pnsP1 ARG 72 HG2 -0.03 -0.00 -0.24 -0.04 1.67 1.36 1pnsP1 ARG 72 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1pnsP1 ARG 72 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1pnsP1 ARG 72 HD3 -0.08 0.05 -0.06 -0.04 3.22 3.09 1pnsP1 LEU 73 H -0.05 0.35 -0.47 -0.55 8.37 7.66 1pnsP1 LEU 73 HA -0.10 0.09 0.61 -0.75 4.35 4.20 1pnsP1 LEU 73 HB2 -0.11 0.12 0.07 -0.04 1.64 1.68 1pnsP1 LEU 73 HB3 -0.17 -0.01 -0.04 -0.04 1.64 1.38 1pnsP1 LEU 73 HG -0.26 0.29 0.04 -0.04 1.64 1.66 1pnsP1 LEU 73 HD13 -0.53 -0.03 -0.10 -0.04 0.93 0.22 1pnsP1 LEU 73 HD23 -0.45 -0.00 -0.08 -0.04 0.89 0.32 1pnsP1 LEU 74 H 0.02 0.52 -0.04 -0.55 8.37 8.33 1pnsP1 LEU 74 HA -0.08 0.05 0.34 -0.75 4.35 3.89 1pnsP1 LEU 74 HB2 0.15 0.11 0.13 -0.04 1.64 1.98 1pnsP1 LEU 74 HB3 -0.25 -0.06 -0.03 -0.04 1.64 1.25 1pnsP1 LEU 74 HG 0.02 0.22 -0.11 -0.04 1.64 1.73 1pnsP1 LEU 74 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1pnsP1 LEU 74 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.67 1pnsP1 ARG 75 H 0.16 0.59 -0.29 -0.55 8.46 8.36 1pnsP1 ARG 75 HA 0.31 -0.16 0.43 -0.75 4.34 4.17 1pnsP1 ARG 75 HB2 0.23 0.11 0.07 -0.04 1.90 2.27 1pnsP1 ARG 75 HB3 0.09 0.11 0.06 -0.04 1.80 2.02 1pnsP1 ARG 75 HG2 0.10 -0.00 -0.08 -0.04 1.67 1.64 1pnsP1 ARG 75 HG3 0.26 -0.09 0.03 -0.04 1.67 1.82 1pnsP1 ARG 75 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 1pnsP1 ARG 75 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1pnsP1 GLN 76 H 0.01 0.34 -0.29 -0.55 8.47 7.99 1pnsP1 GLN 76 HA -0.01 0.00 0.37 -0.75 4.36 3.96 1pnsP1 GLN 76 HB2 -0.07 0.17 0.18 -0.04 2.15 2.39 1pnsP1 GLN 76 HB3 -0.10 -0.02 -0.02 -0.04 2.02 1.84 1pnsP1 GLN 76 HG2 0.01 -0.06 0.09 -0.04 2.40 2.40 1pnsP1 GLN 76 HG3 0.00 0.22 0.17 -0.04 2.39 2.74 1pnsP1 GLN 76 HE21 0.30 -0.02 -0.01 -0.04 6.97 7.20 1pnsP1 GLN 76 HE22 0.05 0.02 -0.02 -0.04 7.69 7.71 1pnsP1 ALA 77 H -0.08 0.38 -0.48 -0.55 8.40 7.68 1pnsP1 ALA 77 HA -0.10 0.10 0.61 -0.75 4.34 4.19 1pnsP1 ALA 77 HB3 -0.12 -0.02 0.03 -0.04 1.41 1.26 1pnsP1 GLY 78 H -0.04 0.45 -0.84 -0.55 8.43 7.46 1pnsP1 GLY 78 HA2 -0.00 -0.06 0.43 -0.51 4.01 3.87 1pnsP1 GLY 78 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.78 1pnsP1 VAL 79 H -0.21 0.38 0.04 -0.55 8.24 7.90 1pnsP1 VAL 79 HA -0.21 0.15 0.65 -0.75 4.13 3.96 1pnsP1 VAL 79 HB -1.03 -0.07 -0.13 -0.04 2.12 0.84 1pnsP1 VAL 79 HG13 -0.36 -0.00 0.01 -0.04 0.97 0.57 1pnsP1 VAL 79 HG23 -0.22 0.11 -0.01 -0.04 0.95 0.79 1pnsP1 PHE 80 H -0.09 -0.07 -0.06 -0.55 8.34 7.57 1pnsP1 PHE 80 HA -0.01 0.28 0.78 -0.75 4.62 4.92 1pnsP1 PHE 80 HB2 -0.01 -0.05 0.00 -0.04 3.15 3.05 1pnsP1 PHE 80 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.00 1pnsP1 PHE 80 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 1pnsP1 PHE 80 HE2 -0.01 0.09 -0.07 -0.04 7.38 7.35 1pnsP1 PHE 80 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 1pnsP1 ARG 81 H 0.08 -0.04 -0.08 -0.55 8.46 7.87 1pnsP1 ARG 81 HA 0.05 -0.06 0.36 -0.75 4.34 3.94 1pnsP1 ARG 81 HB2 0.03 -0.00 0.12 -0.04 1.90 2.01 1pnsP1 ARG 81 HB3 0.01 0.11 0.10 -0.04 1.80 1.98 1pnsP1 ARG 81 HG2 0.01 0.04 -0.24 -0.04 1.67 1.44 1pnsP1 ARG 81 HG3 0.01 -0.11 -0.03 -0.04 1.67 1.51 1pnsP1 ARG 81 HD2 -0.01 0.06 0.01 -0.04 3.22 3.25 1pnsP1 ARG 81 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1pnsP1 GLN 82 H 0.04 0.03 0.20 -0.55 8.47 8.19 1pnsP1 GLN 82 HA 0.02 0.29 0.84 -0.75 4.36 4.76 1pnsP1 GLN 82 HB2 0.02 -0.04 0.18 -0.04 2.15 2.26 1pnsP1 GLN 82 HB3 0.04 0.15 0.06 -0.04 2.02 2.23 1pnsP1 GLN 82 HG2 0.04 -0.06 0.12 -0.04 2.40 2.45 1pnsP1 GLN 82 HG3 0.02 -0.06 -0.07 -0.04 2.39 2.24 1pnsP1 GLN 82 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1pnsP1 GLN 82 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1pnsP1 GLU 83 H 0.01 0.02 -0.24 -0.55 8.60 7.85 1pnsP1 GLU 83 HA 0.01 0.03 0.11 -0.75 4.29 3.67 1pnsP1 GLU 83 HB2 0.00 0.07 -0.07 -0.04 2.09 2.05 1pnsP1 GLU 83 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 1pnsP1 GLU 83 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.20 1pnsP1 GLU 83 HG3 0.00 0.03 -0.02 -0.04 2.34 2.32