============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 10 1.000 105.284 99.967 -6.759 -99.200 -91.000 PHE 34 1.000 94.164 91.576 1.530 -99.200 -91.000 HIS 39 0.900 100.337 94.347 10.911 -99.200 -91.000 TYR 44 0.840 110.340 96.858 3.585 -99.200 -91.000 TRP 59 1.040 100.517 101.065 10.835 -99.200 -91.000 TRP6 59 1.020 98.452 99.950 11.010 -99.200 -91.000 PHE 65 1.000 94.896 100.209 6.541 -99.200 -91.000 PHE 92 1.000 91.246 94.508 6.170 -99.200 -91.000 HIS 97 0.900 83.441 109.399 2.672 -99.200 -91.000 TRP 102 1.040 96.945 108.974 -1.224 -99.200 -91.000 TRP6 102 1.020 98.435 108.264 0.441 -99.200 -91.000 TRP 105 1.040 90.960 101.198 3.551 -99.200 -91.000 TRP6 105 1.020 89.198 100.236 2.340 -99.200 -91.000 PHE 110 1.000 95.308 95.101 9.486 -99.200 -91.000 PHE 116 1.000 90.494 88.873 17.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pp8M1 MET 1 HA -0.02 -0.04 0.12 -0.75 4.52 3.84 1pp8M1 MET 1 HB2 -0.02 0.00 0.05 -0.04 2.15 2.14 1pp8M1 MET 1 HB3 -0.01 -0.02 0.11 -0.04 2.03 2.08 1pp8M1 MET 1 HG2 -0.03 0.02 0.03 -0.04 2.63 2.61 1pp8M1 MET 1 HG3 -0.03 -0.02 0.02 -0.04 2.56 2.50 1pp8M1 MET 1 HE3 -0.05 -0.00 -0.14 -0.04 2.10 1.87 1pp8M1 ASP 2 H 0.01 0.09 0.07 -0.55 8.40 8.01 1pp8M1 ASP 2 HA 0.02 0.23 0.73 -0.75 4.63 4.86 1pp8M1 ASP 2 HB2 0.01 -0.06 0.17 -0.04 2.71 2.79 1pp8M1 ASP 2 HB3 0.01 0.11 0.06 -0.04 2.70 2.84 1pp8M1 SER 3 H 0.02 0.16 0.14 -0.55 8.46 8.23 1pp8M1 SER 3 HA 0.04 0.12 0.37 -0.75 4.49 4.26 1pp8M1 SER 3 HB2 0.02 0.05 0.16 -0.04 3.95 4.15 1pp8M1 SER 3 HB3 0.02 -0.07 0.21 -0.04 3.93 4.04 1pp8M1 ASN 4 H 0.02 0.09 -0.02 -0.55 8.53 8.07 1pp8M1 ASN 4 HA 0.02 0.05 0.27 -0.75 4.76 4.36 1pp8M1 ASN 4 HB2 0.01 -0.05 0.11 -0.04 2.88 2.91 1pp8M1 ASN 4 HB3 0.01 0.04 -0.07 -0.04 2.79 2.73 1pp8M1 ASN 4 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 1pp8M1 ASN 4 HD22 0.01 -0.06 0.04 -0.04 7.74 7.69 1pp8M1 ASP 5 H 0.02 0.14 -0.65 -0.55 8.40 7.37 1pp8M1 ASP 5 HA 0.01 0.11 0.66 -0.75 4.63 4.66 1pp8M1 ASP 5 HB2 0.00 -0.07 0.08 -0.04 2.71 2.68 1pp8M1 ASP 5 HB3 -0.01 0.05 -0.09 -0.04 2.70 2.61 1pp8M1 LEU 6 H 0.05 0.60 0.05 -0.55 8.37 8.51 1pp8M1 LEU 6 HA -0.08 -0.00 0.31 -0.75 4.35 3.82 1pp8M1 LEU 6 HB2 0.19 0.08 0.15 -0.04 1.64 2.02 1pp8M1 LEU 6 HB3 0.79 -0.01 -0.03 -0.04 1.64 2.35 1pp8M1 LEU 6 HG 0.05 0.06 -0.13 -0.04 1.64 1.58 1pp8M1 LEU 6 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 1pp8M1 LEU 6 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 1pp8M1 GLU 7 H 0.15 0.27 -0.29 -0.55 8.60 8.19 1pp8M1 GLU 7 HA 0.17 0.05 0.23 -0.75 4.29 3.98 1pp8M1 GLU 7 HB2 0.05 -0.04 0.05 -0.04 2.09 2.11 1pp8M1 GLU 7 HB3 0.05 0.10 0.04 -0.04 1.99 2.14 1pp8M1 GLU 7 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1pp8M1 GLU 7 HG3 0.04 0.03 -0.25 -0.04 2.34 2.12 1pp8M1 ALA 8 H 0.05 0.18 -0.01 -0.55 8.40 8.07 1pp8M1 ALA 8 HA 0.03 -0.03 0.34 -0.75 4.34 3.93 1pp8M1 ALA 8 HB3 0.01 0.00 0.11 -0.04 1.41 1.50 1pp8M1 SER 9 H 0.01 0.63 -0.38 -0.55 8.46 8.17 1pp8M1 SER 9 HA -0.05 -0.02 0.39 -0.75 4.49 4.05 1pp8M1 SER 9 HB2 -0.13 -0.09 0.00 -0.04 3.95 3.70 1pp8M1 SER 9 HB3 -0.32 0.10 0.15 -0.04 3.93 3.82 1pp8M1 PHE 10 H 0.07 0.56 0.09 -0.55 8.34 8.51 1pp8M1 PHE 10 HA -0.01 -0.01 0.41 -0.75 4.62 4.25 1pp8M1 PHE 10 HB2 -0.03 0.01 0.16 -0.04 3.15 3.24 1pp8M1 PHE 10 HB3 -0.03 -0.06 0.01 -0.04 3.06 2.94 1pp8M1 PHE 10 HD2 -0.02 0.13 -0.19 -0.04 7.28 7.16 1pp8M1 PHE 10 HE2 -0.02 -0.08 -0.19 -0.04 7.38 7.06 1pp8M1 PHE 10 HZ -0.02 0.02 -0.07 -0.04 7.32 7.22 1pp8M1 THR 11 H 0.18 0.38 -0.01 -0.55 8.28 8.29 1pp8M1 THR 11 HA 0.02 -0.04 0.29 -0.75 4.39 3.90 1pp8M1 THR 11 HB 0.04 0.09 0.02 -0.04 4.32 4.43 1pp8M1 THR 11 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.98 1pp8M1 SER 12 H 0.02 0.44 -0.55 -0.55 8.46 7.82 1pp8M1 SER 12 HA -0.00 0.00 0.45 -0.75 4.49 4.19 1pp8M1 SER 12 HB2 -0.01 0.16 0.17 -0.04 3.95 4.23 1pp8M1 SER 12 HB3 -0.01 -0.12 0.11 -0.04 3.93 3.87 1pp8M1 ARG 13 H 0.02 0.98 -0.08 -0.55 8.46 8.83 1pp8M1 ARG 13 HA 0.01 0.13 0.94 -0.75 4.34 4.67 1pp8M1 ARG 13 HB2 0.03 0.05 0.12 -0.04 1.90 2.05 1pp8M1 ARG 13 HB3 0.04 -0.13 0.13 -0.04 1.80 1.79 1pp8M1 ARG 13 HG2 -0.00 -0.05 -0.04 -0.04 1.67 1.54 1pp8M1 ARG 13 HG3 -0.02 0.14 -0.07 -0.04 1.67 1.68 1pp8M1 ARG 13 HD2 -0.01 -0.08 0.00 -0.04 3.22 3.09 1pp8M1 ARG 13 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1pp8M1 LEU 14 H -0.01 0.34 -0.12 -0.55 8.37 8.03 1pp8M1 LEU 14 HA -0.17 0.03 0.54 -0.75 4.35 3.99 1pp8M1 LEU 14 HB2 -0.06 0.08 0.02 -0.04 1.64 1.64 1pp8M1 LEU 14 HB3 -0.15 0.00 -0.10 -0.04 1.64 1.35 1pp8M1 LEU 14 HG -0.26 -0.04 -0.06 -0.04 1.64 1.23 1pp8M1 LEU 14 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.62 1pp8M1 LEU 14 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.62 1pp8M1 PRO 15 HA -0.03 0.18 0.43 -0.51 4.44 4.50 1pp8M1 PRO 15 HB2 -0.09 -0.21 0.04 -0.04 2.28 1.97 1pp8M1 PRO 15 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1pp8M1 PRO 15 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 1pp8M1 PRO 15 HG3 0.07 0.12 0.09 -0.04 2.03 2.27 1pp8M1 PRO 15 HD2 -0.67 0.02 0.17 -0.04 3.68 3.16 1pp8M1 PRO 15 HD3 -0.48 0.21 0.25 -0.04 3.65 3.58 1pp8M1 PRO 16 HA -0.04 0.13 0.38 -0.51 4.44 4.40 1pp8M1 PRO 16 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.24 1pp8M1 PRO 16 HB3 -0.02 0.09 0.12 -0.04 2.02 2.18 1pp8M1 PRO 16 HG2 -0.02 -0.07 0.08 -0.04 2.03 1.98 1pp8M1 PRO 16 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1pp8M1 PRO 16 HD2 -0.02 0.05 0.19 -0.04 3.68 3.87 1pp8M1 PRO 16 HD3 -0.01 0.22 0.22 -0.04 3.65 4.04 1pp8M1 GLU 17 H -0.03 0.12 -0.19 -0.55 8.60 7.95 1pp8M1 GLU 17 HA -0.02 0.05 0.33 -0.75 4.29 3.89 1pp8M1 GLU 17 HB2 -0.03 -0.08 0.05 -0.04 2.09 1.99 1pp8M1 GLU 17 HB3 -0.02 0.06 -0.11 -0.04 1.99 1.88 1pp8M1 GLU 17 HG2 0.00 0.03 0.00 -0.04 2.34 2.34 1pp8M1 GLU 17 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1pp8M1 ILE 18 H -0.09 0.09 -0.31 -0.55 8.25 7.39 1pp8M1 ILE 18 HA -0.07 0.05 0.31 -0.75 4.18 3.71 1pp8M1 ILE 18 HB -0.22 0.11 0.01 -0.04 1.89 1.76 1pp8M1 ILE 18 HG12 -0.09 -0.02 -0.07 -0.04 1.49 1.28 1pp8M1 ILE 18 HG13 -0.17 -0.08 0.02 -0.04 1.21 0.94 1pp8M1 ILE 18 HG23 -0.15 0.00 -0.12 -0.04 0.93 0.62 1pp8M1 ILE 18 HD13 -0.35 0.01 -0.03 -0.04 0.88 0.47 1pp8M1 VAL 19 H -0.09 0.48 -0.17 -0.55 8.24 7.91 1pp8M1 VAL 19 HA -0.07 0.01 0.24 -0.75 4.13 3.56 1pp8M1 VAL 19 HB -0.04 -0.02 0.11 -0.04 2.12 2.12 1pp8M1 VAL 19 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1pp8M1 VAL 19 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.86 1pp8M1 ALA 20 H -0.04 0.61 -0.13 -0.55 8.40 8.29 1pp8M1 ALA 20 HA -0.03 -0.06 0.32 -0.75 4.34 3.81 1pp8M1 ALA 20 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1pp8M1 ALA 21 H -0.04 0.49 -0.18 -0.55 8.40 8.12 1pp8M1 ALA 21 HA -0.03 -0.07 0.39 -0.75 4.34 3.87 1pp8M1 ALA 21 HB3 -0.04 0.00 0.09 -0.04 1.41 1.43 1pp8M1 LEU 22 H -0.07 0.47 0.03 -0.55 8.37 8.25 1pp8M1 LEU 22 HA -0.09 -0.08 0.30 -0.75 4.35 3.72 1pp8M1 LEU 22 HB2 -0.07 0.09 0.06 -0.04 1.64 1.68 1pp8M1 LEU 22 HB3 -0.10 0.02 -0.01 -0.04 1.64 1.52 1pp8M1 LEU 22 HG -0.11 -0.02 -0.14 -0.04 1.64 1.33 1pp8M1 LEU 22 HD13 -0.14 -0.05 -0.07 -0.04 0.93 0.63 1pp8M1 LEU 22 HD23 -0.10 -0.08 -0.09 -0.04 0.89 0.58 1pp8M1 LYS 23 H -0.05 0.50 -0.42 -0.55 8.42 7.90 1pp8M1 LYS 23 HA -0.04 -0.05 0.32 -0.75 4.32 3.80 1pp8M1 LYS 23 HB2 -0.03 0.10 0.08 -0.04 1.87 1.98 1pp8M1 LYS 23 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 1pp8M1 LYS 23 HG2 -0.02 -0.11 -0.04 -0.04 1.46 1.24 1pp8M1 LYS 23 HG3 -0.02 -0.07 -0.03 -0.04 1.46 1.29 1pp8M1 LYS 23 HD2 -0.03 0.09 -0.05 -0.04 1.69 1.66 1pp8M1 LYS 23 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 1pp8M1 LYS 23 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1pp8M1 LYS 23 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1pp8M1 ARG 24 H -0.03 0.35 0.02 -0.55 8.46 8.25 1pp8M1 ARG 24 HA -0.02 -0.15 0.31 -0.75 4.34 3.73 1pp8M1 ARG 24 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 1pp8M1 ARG 24 HB3 -0.02 0.07 -0.04 -0.04 1.80 1.77 1pp8M1 ARG 24 HG2 -0.01 -0.10 -0.01 -0.04 1.67 1.51 1pp8M1 ARG 24 HG3 -0.01 0.14 0.06 -0.04 1.67 1.82 1pp8M1 ARG 24 HD2 -0.02 0.04 0.05 -0.04 3.22 3.25 1pp8M1 ARG 24 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.12 1pp8M1 LYS 25 H -0.01 -0.05 0.18 -0.55 8.42 7.98 1pp8M1 LYS 25 HA -0.01 0.13 0.62 -0.75 4.32 4.31 1pp8M1 LYS 25 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 1pp8M1 LYS 25 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 1pp8M1 LYS 25 HG2 -0.01 0.16 -0.00 -0.04 1.46 1.57 1pp8M1 LYS 25 HG3 -0.01 -0.05 0.15 -0.04 1.46 1.51 1pp8M1 LYS 25 HD2 -0.01 0.01 0.05 -0.04 1.69 1.69 1pp8M1 LYS 25 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 1pp8M1 LYS 25 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 1pp8M1 LYS 25 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.92 1pp8M1 SER 26 H -0.00 0.02 0.18 -0.55 8.46 8.11 1pp8M1 SER 26 HA -0.01 0.33 0.35 -0.75 4.49 4.41 1pp8M1 SER 26 HB2 0.01 -0.09 0.15 -0.04 3.95 3.98 1pp8M1 SER 26 HB3 0.01 0.00 0.20 -0.04 3.93 4.10 1pp8M1 SER 27 H -0.01 0.16 -0.13 -0.55 8.46 7.94 1pp8M1 SER 27 HA -0.01 0.10 0.49 -0.75 4.49 4.32 1pp8M1 SER 27 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 1pp8M1 SER 27 HB3 -0.01 0.22 -0.38 -0.04 3.93 3.72 1pp8M1 ARG 28 H -0.01 0.09 0.05 -0.55 8.46 8.04 1pp8M1 ARG 28 HA -0.01 0.12 0.52 -0.75 4.34 4.21 1pp8M1 ARG 28 HB2 -0.01 -0.18 0.22 -0.04 1.90 1.89 1pp8M1 ARG 28 HB3 -0.01 0.03 0.06 -0.04 1.80 1.83 1pp8M1 ARG 28 HG2 -0.01 0.01 0.06 -0.04 1.67 1.69 1pp8M1 ARG 28 HG3 -0.01 0.01 0.03 -0.04 1.67 1.67 1pp8M1 ARG 28 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.16 1pp8M1 ARG 28 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 1pp8M1 ASP 29 H -0.01 0.05 0.06 -0.55 8.40 7.95 1pp8M1 ASP 29 HA -0.01 0.09 0.32 -0.75 4.63 4.28 1pp8M1 ASP 29 HB2 -0.01 0.00 0.10 -0.04 2.71 2.77 1pp8M1 ASP 29 HB3 -0.01 -0.01 -0.08 -0.04 2.70 2.56 1pp8M1 PRO 30 HA -0.01 0.14 0.52 -0.51 4.44 4.58 1pp8M1 PRO 30 HB2 -0.02 0.02 0.05 -0.04 2.28 2.28 1pp8M1 PRO 30 HB3 -0.03 0.02 0.15 -0.04 2.02 2.11 1pp8M1 PRO 30 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1pp8M1 PRO 30 HG3 -0.03 0.15 0.06 -0.04 2.03 2.18 1pp8M1 PRO 30 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1pp8M1 PRO 30 HD3 -0.01 0.09 0.12 -0.04 3.65 3.80 1pp8M1 ASN 31 H -0.01 0.02 -0.62 -0.55 8.53 7.37 1pp8M1 ASN 31 HA -0.00 0.07 0.31 -0.75 4.76 4.39 1pp8M1 ASN 31 HB2 -0.00 -0.08 0.02 -0.04 2.88 2.77 1pp8M1 ASN 31 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.76 1pp8M1 ASN 31 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1pp8M1 ASN 31 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72 1pp8M1 SER 32 H -0.01 0.01 -1.07 -0.55 8.46 6.85 1pp8M1 SER 32 HA -0.03 0.24 0.61 -0.75 4.49 4.55 1pp8M1 SER 32 HB2 -0.02 0.18 -0.13 -0.04 3.95 3.94 1pp8M1 SER 32 HB3 -0.01 -0.08 -0.59 -0.04 3.93 3.20 1pp8M1 ARG 33 H 0.00 0.25 0.05 -0.55 8.46 8.21 1pp8M1 ARG 33 HA 0.03 0.13 0.76 -0.75 4.34 4.49 1pp8M1 ARG 33 HB2 0.02 -0.04 0.04 -0.04 1.90 1.87 1pp8M1 ARG 33 HB3 0.03 -0.01 0.11 -0.04 1.80 1.88 1pp8M1 ARG 33 HG2 -0.00 0.03 -0.07 -0.04 1.67 1.58 1pp8M1 ARG 33 HG3 -0.01 -0.08 0.03 -0.04 1.67 1.58 1pp8M1 ARG 33 HD2 -0.02 0.06 0.01 -0.04 3.22 3.23 1pp8M1 ARG 33 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1pp8M1 PHE 34 H 0.17 0.12 0.05 -0.55 8.34 8.13 1pp8M1 PHE 34 HA -0.05 0.10 0.24 -0.75 4.62 4.15 1pp8M1 PHE 34 HB2 -0.04 -0.00 0.12 -0.04 3.15 3.18 1pp8M1 PHE 34 HB3 -0.02 0.05 0.12 -0.04 3.06 3.16 1pp8M1 PHE 34 HD2 -0.09 0.03 -0.17 -0.04 7.28 7.01 1pp8M1 PHE 34 HE2 -0.33 -0.02 -0.12 -0.04 7.38 6.87 1pp8M1 PHE 34 HZ -0.30 -0.02 -0.11 -0.04 7.32 6.85 1pp8M1 PRO 35 HA 0.16 -0.01 0.28 -0.51 4.44 4.36 1pp8M1 PRO 35 HB2 0.03 -0.09 0.05 -0.04 2.28 2.23 1pp8M1 PRO 35 HB3 -0.06 0.08 0.01 -0.04 2.02 2.01 1pp8M1 PRO 35 HG2 -0.01 0.09 0.02 -0.04 2.03 2.09 1pp8M1 PRO 35 HG3 0.17 0.08 0.03 -0.04 2.03 2.27 1pp8M1 PRO 35 HD2 0.14 0.05 -0.09 -0.04 3.68 3.73 1pp8M1 PRO 35 HD3 0.31 0.10 0.07 -0.04 3.65 4.09 1pp8M1 ARG 36 H 0.04 0.14 -0.11 -0.55 8.46 7.98 1pp8M1 ARG 36 HA 0.11 -0.05 0.20 -0.75 4.34 3.85 1pp8M1 ARG 36 HB2 0.01 0.16 0.09 -0.04 1.90 2.12 1pp8M1 ARG 36 HB3 0.03 -0.02 -0.09 -0.04 1.80 1.67 1pp8M1 ARG 36 HG2 0.02 -0.08 0.02 -0.04 1.67 1.58 1pp8M1 ARG 36 HG3 0.00 0.10 -0.15 -0.04 1.67 1.58 1pp8M1 ARG 36 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.10 1pp8M1 ARG 36 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 1pp8M1 LYS 37 H -0.03 0.51 -0.29 -0.55 8.42 8.05 1pp8M1 LYS 37 HA -0.06 -0.01 0.22 -0.75 4.32 3.71 1pp8M1 LYS 37 HB2 -0.14 0.22 -0.08 -0.04 1.87 1.83 1pp8M1 LYS 37 HB3 -0.30 -0.11 -0.11 -0.04 1.79 1.24 1pp8M1 LYS 37 HG2 -0.14 -0.06 -0.11 -0.04 1.46 1.11 1pp8M1 LYS 37 HG3 -0.08 -0.00 -0.16 -0.04 1.46 1.18 1pp8M1 LYS 37 HD2 -0.06 -0.08 -0.40 -0.04 1.69 1.11 1pp8M1 LYS 37 HD3 -0.14 -0.16 -0.24 -0.04 1.68 1.10 1pp8M1 LYS 37 HE2 -0.09 0.02 0.10 -0.04 2.99 2.99 1pp8M1 LYS 37 HE3 -0.05 0.14 -0.07 -0.04 2.99 2.96 1pp8M1 LEU 38 H -0.19 0.60 -0.16 -0.55 8.37 8.07 1pp8M1 LEU 38 HA -0.23 0.04 0.54 -0.75 4.35 3.94 1pp8M1 LEU 38 HB2 -0.55 -0.02 -0.06 -0.04 1.64 0.96 1pp8M1 LEU 38 HB3 -0.22 0.10 -0.03 -0.04 1.64 1.44 1pp8M1 LEU 38 HG -0.25 -0.09 -0.16 -0.04 1.64 1.10 1pp8M1 LEU 38 HD13 -0.19 -0.01 -0.17 -0.04 0.93 0.51 1pp8M1 LEU 38 HD23 0.05 0.08 -0.59 -0.04 0.89 0.38 1pp8M1 HIS 39 H 0.24 0.75 -0.01 -0.55 8.41 8.85 1pp8M1 HIS 39 HA -0.11 -0.06 0.29 -0.75 4.63 3.99 1pp8M1 HIS 39 HB2 0.69 -0.04 -0.07 -0.04 3.26 3.81 1pp8M1 HIS 39 HB3 0.22 0.09 -0.10 -0.04 3.20 3.37 1pp8M1 HIS 39 HD2 -0.41 -0.03 -0.16 -0.04 6.97 6.32 1pp8M1 HIS 39 HE1 0.12 0.01 -0.10 -0.04 7.75 7.74 1pp8M1 MET 40 H 0.04 0.34 -1.04 -0.55 8.47 7.26 1pp8M1 MET 40 HA 0.11 -0.00 0.45 -0.75 4.52 4.32 1pp8M1 MET 40 HB2 0.04 -0.01 -0.02 -0.04 2.15 2.12 1pp8M1 MET 40 HB3 -0.03 0.47 0.15 -0.04 2.03 2.58 1pp8M1 MET 40 HG2 -0.01 -0.05 -0.39 -0.04 2.63 2.14 1pp8M1 MET 40 HG3 0.03 -0.09 -0.07 -0.04 2.56 2.40 1pp8M1 MET 40 HE3 0.00 -0.02 -0.08 -0.04 2.10 1.97 1pp8M1 LEU 41 H -0.09 0.34 0.00 -0.55 8.37 8.07 1pp8M1 LEU 41 HA -0.03 -0.03 0.31 -0.75 4.35 3.85 1pp8M1 LEU 41 HB2 -0.18 0.12 0.18 -0.04 1.64 1.72 1pp8M1 LEU 41 HB3 -0.13 -0.07 -0.06 -0.04 1.64 1.34 1pp8M1 LEU 41 HG -0.13 0.16 0.08 -0.04 1.64 1.70 1pp8M1 LEU 41 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1pp8M1 LEU 41 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.71 1pp8M1 LEU 42 H -0.28 0.45 -0.22 -0.55 8.37 7.77 1pp8M1 LEU 42 HA -0.32 0.03 0.25 -0.75 4.35 3.56 1pp8M1 LEU 42 HB2 -0.70 0.09 0.03 -0.04 1.64 1.03 1pp8M1 LEU 42 HB3 -0.86 -0.01 -0.07 -0.04 1.64 0.65 1pp8M1 LEU 42 HG -0.80 -0.03 -0.23 -0.04 1.64 0.54 1pp8M1 LEU 42 HD13 -0.61 -0.02 -0.20 -0.04 0.93 0.07 1pp8M1 LEU 42 HD23 -2.52 -0.01 -0.23 -0.04 0.89 -1.92 1pp8M1 THR 43 H -0.21 0.37 -0.09 -0.55 8.28 7.80 1pp8M1 THR 43 HA 0.05 -0.06 0.19 -0.75 4.39 3.82 1pp8M1 THR 43 HB 0.08 -0.07 0.14 -0.04 4.32 4.44 1pp8M1 THR 43 HG23 0.03 0.08 0.12 -0.04 1.22 1.41 1pp8M1 TYR 44 H 0.09 0.52 -0.45 -0.55 8.29 7.90 1pp8M1 TYR 44 HA -0.00 0.01 0.56 -0.75 4.56 4.37 1pp8M1 TYR 44 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.02 1pp8M1 TYR 44 HB3 -0.04 0.08 0.15 -0.04 2.98 3.13 1pp8M1 TYR 44 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 1pp8M1 TYR 44 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1pp8M1 LEU 45 H 0.09 0.73 0.20 -0.55 8.37 8.85 1pp8M1 LEU 45 HA -0.06 -0.05 0.40 -0.75 4.35 3.88 1pp8M1 LEU 45 HB2 -0.03 0.14 0.12 -0.04 1.64 1.83 1pp8M1 LEU 45 HB3 0.02 -0.12 0.11 -0.04 1.64 1.60 1pp8M1 LEU 45 HG 0.11 0.20 0.10 -0.04 1.64 2.01 1pp8M1 LEU 45 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1pp8M1 LEU 45 HD23 0.23 -0.03 -0.06 -0.04 0.89 0.99 1pp8M1 ALA 46 H -0.05 0.43 -0.71 -0.55 8.40 7.53 1pp8M1 ALA 46 HA 0.02 -0.06 0.37 -0.75 4.34 3.92 1pp8M1 ALA 46 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1pp8M1 SER 47 H -0.18 0.40 -0.08 -0.55 8.46 8.06 1pp8M1 SER 47 HA -0.08 0.04 0.47 -0.75 4.49 4.16 1pp8M1 SER 47 HB2 -0.26 0.14 0.21 -0.04 3.95 4.00 1pp8M1 SER 47 HB3 -0.18 -0.07 0.12 -0.04 3.93 3.76 1pp8M1 ASN 48 H -0.21 0.33 -0.59 -0.55 8.53 7.51 1pp8M1 ASN 48 HA -0.08 0.16 0.99 -0.75 4.76 5.08 1pp8M1 ASN 48 HB2 -0.26 0.08 -0.09 -0.04 2.88 2.58 1pp8M1 ASN 48 HB3 -0.17 0.01 0.13 -0.04 2.79 2.72 1pp8M1 ASN 48 HD21 0.08 -0.00 0.05 -0.04 7.03 7.12 1pp8M1 ASN 48 HD22 0.15 0.11 0.03 -0.04 7.74 7.99 1pp8M1 PRO 49 HA 0.02 0.10 0.42 -0.51 4.44 4.47 1pp8M1 PRO 49 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 1pp8M1 PRO 49 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 1pp8M1 PRO 49 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 1pp8M1 PRO 49 HG3 -0.01 0.26 0.11 -0.04 2.03 2.35 1pp8M1 PRO 49 HD2 -0.02 -0.01 0.12 -0.04 3.68 3.72 1pp8M1 PRO 49 HD3 -0.05 0.32 -0.73 -0.04 3.65 3.14 1pp8M1 GLN 50 H 0.01 0.14 -0.24 -0.55 8.47 7.83 1pp8M1 GLN 50 HA 0.03 0.06 0.31 -0.75 4.36 4.00 1pp8M1 GLN 50 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 1pp8M1 GLN 50 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 1pp8M1 GLN 50 HG2 0.01 0.01 -0.00 -0.04 2.40 2.39 1pp8M1 GLN 50 HG3 0.02 0.02 -0.05 -0.04 2.39 2.35 1pp8M1 GLN 50 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1pp8M1 GLN 50 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 1pp8M1 LEU 51 H 0.04 0.09 -0.12 -0.55 8.37 7.84 1pp8M1 LEU 51 HA 0.07 0.02 0.31 -0.75 4.35 3.99 1pp8M1 LEU 51 HB2 0.10 -0.01 0.12 -0.04 1.64 1.80 1pp8M1 LEU 51 HB3 0.12 0.10 0.10 -0.04 1.64 1.92 1pp8M1 LEU 51 HG 0.11 -0.02 0.03 -0.04 1.64 1.72 1pp8M1 LEU 51 HD13 0.18 0.02 -0.07 -0.04 0.93 1.02 1pp8M1 LEU 51 HD23 0.21 -0.03 -0.19 -0.04 0.89 0.84 1pp8M1 GLU 52 H 0.05 0.78 -0.11 -0.55 8.60 8.78 1pp8M1 GLU 52 HA 0.07 -0.09 0.37 -0.75 4.29 3.89 1pp8M1 GLU 52 HB2 0.03 0.22 0.08 -0.04 2.09 2.39 1pp8M1 GLU 52 HB3 0.06 0.12 0.22 -0.04 1.99 2.35 1pp8M1 GLU 52 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1pp8M1 GLU 52 HG3 0.07 0.02 -0.04 -0.04 2.34 2.35 1pp8M1 GLU 53 H 0.08 0.65 -0.06 -0.55 8.60 8.73 1pp8M1 GLU 53 HA 0.17 -0.09 0.28 -0.75 4.29 3.89 1pp8M1 GLU 53 HB2 0.08 -0.07 0.12 -0.04 2.09 2.18 1pp8M1 GLU 53 HB3 0.07 0.31 0.16 -0.04 1.99 2.49 1pp8M1 GLU 53 HG2 0.09 0.03 -0.27 -0.04 2.34 2.14 1pp8M1 GLU 53 HG3 0.09 -0.07 0.02 -0.04 2.34 2.34 1pp8M1 GLU 54 H 0.10 0.54 -0.46 -0.55 8.60 8.23 1pp8M1 GLU 54 HA 0.11 0.01 0.56 -0.75 4.29 4.22 1pp8M1 GLU 54 HB2 0.13 0.13 0.18 -0.04 2.09 2.49 1pp8M1 GLU 54 HB3 0.08 -0.09 0.00 -0.04 1.99 1.94 1pp8M1 GLU 54 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.27 1pp8M1 GLU 54 HG3 0.04 0.07 0.01 -0.04 2.34 2.42 1pp8M1 ILE 55 H 0.16 0.38 0.13 -0.55 8.25 8.37 1pp8M1 ILE 55 HA 0.12 0.03 0.54 -0.75 4.18 4.11 1pp8M1 ILE 55 HB -0.01 -0.06 0.09 -0.04 1.89 1.86 1pp8M1 ILE 55 HG12 0.44 -0.03 -0.05 -0.04 1.49 1.81 1pp8M1 ILE 55 HG13 0.23 0.18 0.04 -0.04 1.21 1.62 1pp8M1 ILE 55 HG23 -0.28 -0.02 -0.19 -0.04 0.93 0.41 1pp8M1 ILE 55 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1pp8M1 GLY 56 H 0.01 0.34 0.08 -0.55 8.43 8.31 1pp8M1 GLY 56 HA2 -0.04 0.02 0.22 -0.51 4.01 3.69 1pp8M1 GLY 56 HA3 -0.55 0.14 0.80 -0.51 4.01 3.89 1pp8M1 LEU 57 H -0.01 0.23 -0.05 -0.55 8.37 8.00 1pp8M1 LEU 57 HA -0.05 0.22 0.81 -0.75 4.35 4.58 1pp8M1 LEU 57 HB2 -0.15 0.05 -0.40 -0.04 1.64 1.11 1pp8M1 LEU 57 HB3 -0.11 -0.01 0.03 -0.04 1.64 1.50 1pp8M1 LEU 57 HG -0.17 -0.03 -0.10 -0.04 1.64 1.30 1pp8M1 LEU 57 HD13 -0.21 0.00 -0.21 -0.04 0.93 0.47 1pp8M1 LEU 57 HD23 -0.20 0.00 -0.18 -0.04 0.89 0.48 1pp8M1 SER 58 H 0.14 0.69 0.31 -0.55 8.46 9.05 1pp8M1 SER 58 HA -0.11 0.14 0.58 -0.75 4.49 4.34 1pp8M1 SER 58 HB2 0.15 0.06 -0.01 -0.04 3.95 4.11 1pp8M1 SER 58 HB3 0.10 0.11 -0.15 -0.04 3.93 3.95 1pp8M1 TRP 59 H 0.22 0.21 0.10 -0.55 7.97 7.95 1pp8M1 TRP 59 HA 0.18 -0.01 0.60 -0.75 4.62 4.64 1pp8M1 TRP 59 HB2 0.02 0.02 0.18 -0.04 3.23 3.42 1pp8M1 TRP 59 HB3 0.04 0.17 -0.03 -0.04 3.23 3.38 1pp8M1 TRP 59 HD1 -0.06 0.04 -0.00 -0.04 7.22 7.15 1pp8M1 TRP 59 HE1 -0.24 0.13 -0.02 -0.04 10.20 10.03 1pp8M1 TRP 59 HE3 0.16 0.23 -0.21 -0.04 7.59 7.72 1pp8M1 TRP 59 HZ2 -0.53 0.19 -0.34 -0.04 7.44 6.71 1pp8M1 TRP 59 HZ3 0.09 0.09 -0.44 -0.04 7.13 6.82 1pp8M1 TRP 59 HH2 -0.66 0.08 -0.55 -0.04 7.19 6.02 1pp8M1 ILE 60 H 0.43 0.08 0.30 -0.55 8.25 8.50 1pp8M1 ILE 60 HA 0.18 0.11 0.47 -0.75 4.18 4.18 1pp8M1 ILE 60 HB 0.23 -0.10 -0.09 -0.04 1.89 1.88 1pp8M1 ILE 60 HG12 0.11 0.05 -0.04 -0.04 1.49 1.58 1pp8M1 ILE 60 HG13 0.20 0.01 -0.07 -0.04 1.21 1.31 1pp8M1 ILE 60 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.75 1pp8M1 ILE 60 HD13 0.10 -0.00 -0.14 -0.04 0.88 0.79 1pp8M1 SER 61 H 0.24 0.12 -0.02 -0.55 8.46 8.25 1pp8M1 SER 61 HA 0.06 0.25 0.75 -0.75 4.49 4.80 1pp8M1 SER 61 HB2 0.04 0.11 0.19 -0.04 3.95 4.25 1pp8M1 SER 61 HB3 0.09 0.08 0.10 -0.04 3.93 4.16 1pp8M1 ASP 62 H -0.01 0.08 0.19 -0.55 8.40 8.10 1pp8M1 ASP 62 HA -0.40 0.20 0.66 -0.75 4.63 4.35 1pp8M1 ASP 62 HB2 -0.10 -0.02 0.04 -0.04 2.71 2.59 1pp8M1 ASP 62 HB3 -0.21 0.00 0.18 -0.04 2.70 2.63 1pp8M1 THR 63 H 0.02 -0.21 0.23 -0.55 8.28 7.76 1pp8M1 THR 63 HA -0.04 0.17 0.69 -0.75 4.39 4.45 1pp8M1 THR 63 HB 0.07 0.05 0.07 -0.04 4.32 4.47 1pp8M1 THR 63 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.94 1pp8M1 GLU 64 H 0.19 -0.28 0.26 -0.55 8.60 8.23 1pp8M1 GLU 64 HA 0.38 0.41 1.05 -0.75 4.29 5.38 1pp8M1 GLU 64 HB2 0.18 -0.17 0.08 -0.04 2.09 2.14 1pp8M1 GLU 64 HB3 0.15 0.13 0.16 -0.04 1.99 2.39 1pp8M1 GLU 64 HG2 0.14 0.11 -0.06 -0.04 2.34 2.49 1pp8M1 GLU 64 HG3 0.13 -0.16 -0.04 -0.04 2.34 2.22 1pp8M1 PHE 65 H 0.13 0.73 0.45 -0.55 8.34 9.10 1pp8M1 PHE 65 HA 0.29 -0.33 0.81 -0.75 4.62 4.64 1pp8M1 PHE 65 HB2 -0.12 0.17 -0.08 -0.04 3.15 3.08 1pp8M1 PHE 65 HB3 0.23 0.04 -0.33 -0.04 3.06 2.96 1pp8M1 PHE 65 HD2 0.15 0.07 -0.31 -0.04 7.28 7.15 1pp8M1 PHE 65 HE2 0.20 -0.00 -0.27 -0.04 7.38 7.27 1pp8M1 PHE 65 HZ -0.28 0.02 -0.22 -0.04 7.32 6.79 1pp8M1 LYS 66 H 0.32 0.73 0.40 -0.55 8.42 9.31 1pp8M1 LYS 66 HA 0.09 0.16 1.17 -0.75 4.32 5.00 1pp8M1 LYS 66 HB2 0.37 0.12 0.08 -0.04 1.87 2.40 1pp8M1 LYS 66 HB3 0.18 -0.11 -0.06 -0.04 1.79 1.76 1pp8M1 LYS 66 HG2 0.33 0.00 -0.01 -0.04 1.46 1.74 1pp8M1 LYS 66 HG3 0.72 -0.01 -0.26 -0.04 1.46 1.87 1pp8M1 LYS 66 HD2 0.41 0.01 -0.13 -0.04 1.69 1.94 1pp8M1 LYS 66 HD3 0.16 -0.04 -0.10 -0.04 1.68 1.65 1pp8M1 LYS 66 HE2 0.06 0.02 -0.11 -0.04 2.99 2.92 1pp8M1 LYS 66 HE3 -0.02 0.01 -0.13 -0.04 2.99 2.81 1pp8M1 MET 67 H 0.13 0.64 0.40 -0.55 8.47 9.10 1pp8M1 MET 67 HA -0.39 0.19 0.53 -0.75 4.52 4.10 1pp8M1 MET 67 HB2 -0.12 0.11 0.02 -0.04 2.15 2.12 1pp8M1 MET 67 HB3 0.05 0.01 -0.09 -0.04 2.03 1.96 1pp8M1 MET 67 HG2 0.29 -0.05 -0.35 -0.04 2.63 2.48 1pp8M1 MET 67 HG3 0.27 -0.07 -0.14 -0.04 2.56 2.58 1pp8M1 MET 67 HE3 -0.03 0.02 -0.16 -0.04 2.10 1.88 1pp8M1 LYS 68 H -0.56 0.81 0.37 -0.55 8.42 8.48 1pp8M1 LYS 68 HA -0.38 0.62 0.92 -0.75 4.32 4.74 1pp8M1 LYS 68 HB2 -0.37 0.13 0.37 -0.04 1.87 1.97 1pp8M1 LYS 68 HB3 -0.32 -0.10 0.13 -0.04 1.79 1.47 1pp8M1 LYS 68 HG2 -1.95 -0.05 -0.16 -0.04 1.46 -0.73 1pp8M1 LYS 68 HG3 -1.56 -0.07 0.16 -0.04 1.46 -0.05 1pp8M1 LYS 68 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1pp8M1 LYS 68 HD3 -0.19 0.35 0.04 -0.04 1.68 1.84 1pp8M1 LYS 68 HE2 -0.13 -0.13 0.04 -0.04 2.99 2.74 1pp8M1 LYS 68 HE3 0.19 0.02 0.02 -0.04 2.99 3.17 1pp8M1 LYS 69 H -0.05 0.23 0.13 -0.55 8.42 8.17 1pp8M1 LYS 69 HA -0.07 0.07 0.39 -0.75 4.32 3.95 1pp8M1 LYS 69 HB2 0.02 -0.11 0.18 -0.04 1.87 1.92 1pp8M1 LYS 69 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 1pp8M1 LYS 69 HG2 0.11 0.03 -0.10 -0.04 1.46 1.46 1pp8M1 LYS 69 HG3 0.13 0.06 0.06 -0.04 1.46 1.67 1pp8M1 LYS 69 HD2 0.15 0.04 -0.08 -0.04 1.69 1.76 1pp8M1 LYS 69 HD3 0.71 0.02 -0.06 -0.04 1.68 2.31 1pp8M1 LYS 69 HE2 0.13 -0.01 -0.00 -0.04 2.99 3.07 1pp8M1 LYS 69 HE3 0.11 -0.05 -0.04 -0.04 2.99 2.98 1pp8M1 LYS 70 H -0.03 0.12 0.04 -0.55 8.42 8.00 1pp8M1 LYS 70 HA -0.04 -0.05 0.31 -0.75 4.32 3.79 1pp8M1 LYS 70 HB2 -0.04 0.13 -0.11 -0.04 1.87 1.81 1pp8M1 LYS 70 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 1pp8M1 LYS 70 HG2 -0.02 -0.12 0.14 -0.04 1.46 1.43 1pp8M1 LYS 70 HG3 -0.03 0.08 0.02 -0.04 1.46 1.48 1pp8M1 LYS 70 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1pp8M1 LYS 70 HD3 0.00 0.05 0.02 -0.04 1.68 1.72 1pp8M1 LYS 70 HE2 -0.00 -0.01 0.06 -0.04 2.99 2.99 1pp8M1 LYS 70 HE3 0.00 -0.04 0.05 -0.04 2.99 2.97 1pp8M1 ASN 71 H -0.12 0.00 -0.83 -0.55 8.53 7.03 1pp8M1 ASN 71 HA -0.16 0.00 0.58 -0.75 4.76 4.42 1pp8M1 ASN 71 HB2 -0.18 0.03 0.23 -0.04 2.88 2.92 1pp8M1 ASN 71 HB3 -0.21 -0.05 0.10 -0.04 2.79 2.59 1pp8M1 ASN 71 HD21 0.14 0.03 0.03 -0.04 7.03 7.18 1pp8M1 ASN 71 HD22 -0.01 -0.15 -0.06 -0.04 7.74 7.48 1pp8M1 VAL 72 H -0.19 0.58 0.30 -0.55 8.24 8.38 1pp8M1 VAL 72 HA -0.24 0.00 0.37 -0.75 4.13 3.51 1pp8M1 VAL 72 HB -0.14 0.03 0.18 -0.04 2.12 2.14 1pp8M1 VAL 72 HG13 -0.16 -0.01 -0.24 -0.04 0.97 0.52 1pp8M1 VAL 72 HG23 -0.16 0.02 -0.04 -0.04 0.95 0.72 1pp8M1 ALA 73 H -0.12 0.32 -0.33 -0.55 8.40 7.72 1pp8M1 ALA 73 HA -0.10 0.03 0.19 -0.75 4.34 3.71 1pp8M1 ALA 73 HB3 -0.06 0.02 -0.14 -0.04 1.41 1.19 1pp8M1 LEU 74 H -0.22 0.85 -0.67 -0.55 8.37 7.78 1pp8M1 LEU 74 HA -0.09 0.07 0.91 -0.75 4.35 4.48 1pp8M1 LEU 74 HB2 -0.26 0.25 0.17 -0.04 1.64 1.76 1pp8M1 LEU 74 HB3 -0.10 -0.11 -0.01 -0.04 1.64 1.39 1pp8M1 LEU 74 HG -0.06 0.29 0.07 -0.04 1.64 1.90 1pp8M1 LEU 74 HD13 0.06 -0.06 0.00 -0.04 0.93 0.90 1pp8M1 LEU 74 HD23 -0.03 -0.05 -0.08 -0.04 0.89 0.69 1pp8M1 VAL 75 H -0.32 0.41 0.13 -0.55 8.24 7.91 1pp8M1 VAL 75 HA -0.19 0.05 0.50 -0.75 4.13 3.74 1pp8M1 VAL 75 HB -0.23 -0.00 0.13 -0.04 2.12 1.99 1pp8M1 VAL 75 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 1pp8M1 VAL 75 HG23 -0.52 0.02 0.03 -0.04 0.95 0.44 1pp8M1 MET 76 H -0.19 0.51 0.02 -0.55 8.47 8.27 1pp8M1 MET 76 HA -0.15 0.06 0.22 -0.75 4.52 3.89 1pp8M1 MET 76 HB2 -0.14 -0.03 -0.21 -0.04 2.15 1.73 1pp8M1 MET 76 HB3 -0.20 0.02 -0.08 -0.04 2.03 1.73 1pp8M1 MET 76 HG2 -0.21 -0.04 -0.03 -0.04 2.63 2.31 1pp8M1 MET 76 HG3 -0.20 -0.02 -0.25 -0.04 2.56 2.04 1pp8M1 MET 76 HE3 -0.55 -0.02 -0.15 -0.04 2.10 1.34 1pp8M1 GLY 77 H -0.11 -0.14 -1.84 -0.55 8.43 5.78 1pp8M1 GLY 77 HA2 -0.05 -0.05 0.22 -0.51 4.01 3.61 1pp8M1 GLY 77 HA3 -0.05 0.05 0.22 -0.51 4.01 3.71 1pp8M1 ILE 78 H -0.05 0.40 -0.10 -0.55 8.25 7.95 1pp8M1 ILE 78 HA -0.02 -0.02 0.51 -0.75 4.18 3.89 1pp8M1 ILE 78 HB -0.02 0.13 -0.01 -0.04 1.89 1.95 1pp8M1 ILE 78 HG12 -0.00 0.04 -0.53 -0.04 1.49 0.96 1pp8M1 ILE 78 HG13 0.02 -0.03 -0.16 -0.04 1.21 1.00 1pp8M1 ILE 78 HG23 -0.06 0.12 -1.09 -0.04 0.93 -0.15 1pp8M1 ILE 78 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.68 1pp8M1 LYS 79 H -0.01 0.14 0.09 -0.55 8.42 8.08 1pp8M1 LYS 79 HA -0.02 0.07 0.43 -0.75 4.32 4.04 1pp8M1 LYS 79 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1pp8M1 LYS 79 HB3 -0.01 0.09 0.14 -0.04 1.79 1.97 1pp8M1 LYS 79 HG2 -0.01 0.08 0.09 -0.04 1.46 1.57 1pp8M1 LYS 79 HG3 -0.01 -0.22 -0.07 -0.04 1.46 1.12 1pp8M1 LYS 79 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1pp8M1 LYS 79 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1pp8M1 LYS 79 HE2 -0.00 0.05 0.03 -0.04 2.99 3.02 1pp8M1 LYS 79 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1pp8M1 LEU 80 H -0.02 0.16 0.16 -0.55 8.37 8.13 1pp8M1 LEU 80 HA -0.02 0.10 0.34 -0.75 4.35 4.01 1pp8M1 LEU 80 HB2 -0.01 0.08 0.16 -0.04 1.64 1.83 1pp8M1 LEU 80 HB3 -0.00 -0.15 0.16 -0.04 1.64 1.61 1pp8M1 LEU 80 HG 0.00 0.04 0.01 -0.04 1.64 1.65 1pp8M1 LEU 80 HD13 0.01 -0.02 -0.33 -0.04 0.93 0.56 1pp8M1 LEU 80 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1pp8M1 ASN 81 H -0.00 0.13 -0.06 -0.55 8.53 8.05 1pp8M1 ASN 81 HA 0.00 0.05 0.36 -0.75 4.76 4.42 1pp8M1 ASN 81 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 1pp8M1 ASN 81 HB3 -0.00 -0.04 0.05 -0.04 2.79 2.75 1pp8M1 ASN 81 HD21 0.00 0.05 -0.03 -0.04 7.03 7.00 1pp8M1 ASN 81 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1pp8M1 THR 82 H -0.01 0.18 -0.25 -0.55 8.28 7.66 1pp8M1 THR 82 HA -0.02 0.01 0.44 -0.75 4.39 4.06 1pp8M1 THR 82 HB -0.00 0.01 0.05 -0.04 4.32 4.33 1pp8M1 THR 82 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 1pp8M1 LEU 83 H -0.00 0.43 -0.13 -0.55 8.37 8.12 1pp8M1 LEU 83 HA 0.05 -0.00 0.32 -0.75 4.35 3.96 1pp8M1 LEU 83 HB2 0.03 0.06 -0.04 -0.04 1.64 1.65 1pp8M1 LEU 83 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 1pp8M1 LEU 83 HG -0.03 -0.08 -0.14 -0.04 1.64 1.35 1pp8M1 LEU 83 HD13 -0.05 -0.00 -0.73 -0.04 0.93 0.10 1pp8M1 LEU 83 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 1pp8M1 ASN 84 H -0.02 0.61 -0.28 -0.55 8.53 8.29 1pp8M1 ASN 84 HA -0.02 -0.02 0.41 -0.75 4.76 4.37 1pp8M1 ASN 84 HB2 0.00 -0.05 0.07 -0.04 2.88 2.86 1pp8M1 ASN 84 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 1pp8M1 ASN 84 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 1pp8M1 ASN 84 HD22 0.04 0.02 -0.01 -0.04 7.74 7.74 1pp8M1 VAL 85 H -0.04 0.81 0.11 -0.55 8.24 8.58 1pp8M1 VAL 85 HA -0.03 -0.02 0.35 -0.75 4.13 3.67 1pp8M1 VAL 85 HB -0.02 -0.05 0.08 -0.04 2.12 2.09 1pp8M1 VAL 85 HG13 -0.03 0.08 0.15 -0.04 0.97 1.13 1pp8M1 VAL 85 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.74 1pp8M1 ASN 86 H -0.14 0.97 0.03 -0.55 8.53 8.85 1pp8M1 ASN 86 HA -0.22 -0.01 0.40 -0.75 4.76 4.17 1pp8M1 ASN 86 HB2 -0.55 0.08 0.11 -0.04 2.88 2.47 1pp8M1 ASN 86 HB3 -1.20 -0.06 -0.03 -0.04 2.79 1.46 1pp8M1 ASN 86 HD21 0.12 -0.01 -0.14 -0.04 7.03 6.96 1pp8M1 ASN 86 HD22 0.27 -0.03 -0.13 -0.04 7.74 7.81 1pp8M1 LEU 87 H -0.35 0.53 -0.42 -0.55 8.37 7.59 1pp8M1 LEU 87 HA -0.49 -0.05 0.21 -0.75 4.35 3.26 1pp8M1 LEU 87 HB2 -0.25 0.39 0.31 -0.04 1.64 2.05 1pp8M1 LEU 87 HB3 -0.34 -0.09 0.01 -0.04 1.64 1.18 1pp8M1 LEU 87 HG -0.63 -0.02 0.01 -0.04 1.64 0.96 1pp8M1 LEU 87 HD13 -0.53 -0.02 -0.10 -0.04 0.93 0.24 1pp8M1 LEU 87 HD23 -1.28 -0.03 -0.08 -0.04 0.89 -0.54 1pp8M1 ARG 88 H -0.04 0.34 0.00 -0.55 8.46 8.21 1pp8M1 ARG 88 HA 0.10 0.07 0.67 -0.75 4.34 4.42 1pp8M1 ARG 88 HB2 0.10 -0.02 0.15 -0.04 1.90 2.08 1pp8M1 ARG 88 HB3 0.07 0.01 0.13 -0.04 1.80 1.97 1pp8M1 ARG 88 HG2 0.01 0.06 -0.07 -0.04 1.67 1.63 1pp8M1 ARG 88 HG3 0.03 -0.02 -0.18 -0.04 1.67 1.46 1pp8M1 ARG 88 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 1pp8M1 ARG 88 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 1pp8M1 ASP 89 H -0.07 0.64 -0.21 -0.55 8.40 8.22 1pp8M1 ASP 89 HA -0.02 -0.01 0.46 -0.75 4.63 4.30 1pp8M1 ASP 89 HB2 -0.09 0.17 0.22 -0.04 2.71 2.97 1pp8M1 ASP 89 HB3 -0.06 -0.08 -0.00 -0.04 2.70 2.52 1pp8M1 LEU 90 H -0.04 0.55 -0.18 -0.55 8.37 8.15 1pp8M1 LEU 90 HA -0.07 0.17 0.90 -0.75 4.35 4.60 1pp8M1 LEU 90 HB2 0.00 0.00 0.05 -0.04 1.64 1.65 1pp8M1 LEU 90 HB3 -0.08 -0.05 0.14 -0.04 1.64 1.60 1pp8M1 LEU 90 HG -0.17 0.28 0.02 -0.04 1.64 1.72 1pp8M1 LEU 90 HD13 -0.02 -0.04 0.00 -0.04 0.93 0.84 1pp8M1 LEU 90 HD23 -0.07 -0.06 -0.34 -0.04 0.89 0.38 1pp8M1 ALA 91 H -0.02 0.31 -0.72 -0.55 8.40 7.43 1pp8M1 ALA 91 HA 0.02 0.06 0.35 -0.75 4.34 4.01 1pp8M1 ALA 91 HB3 -0.05 0.01 0.00 -0.04 1.41 1.32 1pp8M1 PHE 92 H 0.19 0.38 0.13 -0.55 8.34 8.49 1pp8M1 PHE 92 HA 0.11 0.12 0.77 -0.75 4.62 4.86 1pp8M1 PHE 92 HB2 -0.16 0.18 0.08 -0.04 3.15 3.22 1pp8M1 PHE 92 HB3 -0.05 -0.10 -0.13 -0.04 3.06 2.74 1pp8M1 PHE 92 HD2 -0.01 0.09 -0.16 -0.04 7.28 7.15 1pp8M1 PHE 92 HE2 -0.41 -0.04 -0.12 -0.04 7.38 6.77 1pp8M1 PHE 92 HZ -0.51 -0.07 -0.08 -0.04 7.32 6.62 1pp8M1 GLU 93 H 0.28 0.65 0.33 -0.55 8.60 9.30 1pp8M1 GLU 93 HA 0.28 0.18 1.10 -0.75 4.29 5.09 1pp8M1 GLU 93 HB2 0.10 0.03 0.04 -0.04 2.09 2.22 1pp8M1 GLU 93 HB3 0.12 0.01 0.02 -0.04 1.99 2.10 1pp8M1 GLU 93 HG2 0.16 0.13 0.13 -0.04 2.34 2.72 1pp8M1 GLU 93 HG3 0.13 -0.08 -0.06 -0.04 2.34 2.28 1pp8M1 GLN 94 H 0.15 0.20 0.20 -0.55 8.47 8.47 1pp8M1 GLN 94 HA -0.79 0.26 0.80 -0.75 4.36 3.88 1pp8M1 GLN 94 HB2 -1.13 0.04 0.05 -0.04 2.15 1.08 1pp8M1 GLN 94 HB3 -0.28 -0.00 0.18 -0.04 2.02 1.87 1pp8M1 GLN 94 HG2 -0.66 -0.12 -0.30 -0.04 2.40 1.28 1pp8M1 GLN 94 HG3 -1.67 -0.02 -0.01 -0.04 2.39 0.66 1pp8M1 GLN 94 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.85 1pp8M1 GLN 94 HE22 -0.15 -0.00 0.01 -0.04 7.69 7.50 1pp8M1 LEU 95 H -0.40 0.53 0.27 -0.55 8.37 8.22 1pp8M1 LEU 95 HA -0.21 0.25 0.98 -0.75 4.35 4.61 1pp8M1 LEU 95 HB2 -0.11 -0.02 0.05 -0.04 1.64 1.52 1pp8M1 LEU 95 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.54 1pp8M1 LEU 95 HG -0.05 0.08 -0.19 -0.04 1.64 1.43 1pp8M1 LEU 95 HD13 -0.17 -0.00 -0.24 -0.04 0.93 0.49 1pp8M1 LEU 95 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.74 1pp8M1 GLN 96 H -0.52 0.17 0.10 -0.55 8.47 7.67 1pp8M1 GLN 96 HA -0.50 0.24 0.99 -0.75 4.36 4.34 1pp8M1 GLN 96 HB2 -0.19 0.08 -0.02 -0.04 2.15 1.98 1pp8M1 GLN 96 HB3 -0.28 -0.27 0.31 -0.04 2.02 1.74 1pp8M1 GLN 96 HG2 -0.04 0.07 -0.04 -0.04 2.40 2.35 1pp8M1 GLN 96 HG3 -0.10 -0.18 -0.12 -0.04 2.39 1.94 1pp8M1 GLN 96 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 1pp8M1 GLN 96 HE22 -0.13 0.05 0.10 -0.04 7.69 7.67 1pp8M1 HIS 97 H -1.66 0.25 -0.02 -0.55 8.41 6.44 1pp8M1 HIS 97 HA -0.11 0.04 0.30 -0.75 4.63 4.10 1pp8M1 HIS 97 HB2 -0.04 0.04 -0.04 -0.04 3.26 3.18 1pp8M1 HIS 97 HB3 -0.05 0.03 0.09 -0.04 3.20 3.23 1pp8M1 HIS 97 HD2 -0.04 -0.01 0.03 -0.04 6.97 6.91 1pp8M1 HIS 97 HE1 -0.04 0.02 0.00 -0.04 7.75 7.69 1pp8M1 ASP 98 H -0.05 -0.04 -0.65 -0.55 8.40 7.11 1pp8M1 ASP 98 HA 0.00 0.27 0.38 -0.75 4.63 4.54 1pp8M1 ASP 98 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1pp8M1 ASP 98 HB3 0.02 0.15 0.52 -0.04 2.70 3.36 1pp8M1 LYS 99 H 0.10 0.62 0.14 -0.55 8.42 8.71 1pp8M1 LYS 99 HA 0.05 0.18 0.93 -0.75 4.32 4.73 1pp8M1 LYS 99 HB2 0.05 0.03 0.19 -0.04 1.87 2.10 1pp8M1 LYS 99 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 1pp8M1 LYS 99 HG2 0.04 0.08 -0.16 -0.04 1.46 1.37 1pp8M1 LYS 99 HG3 0.03 -0.12 -0.18 -0.04 1.46 1.15 1pp8M1 LYS 99 HD2 0.00 0.01 -0.02 -0.04 1.69 1.63 1pp8M1 LYS 99 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 1pp8M1 LYS 99 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1pp8M1 LYS 99 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.90 1pp8M1 GLY 100 H 0.08 0.23 -0.04 -0.55 8.43 8.16 1pp8M1 GLY 100 HA2 0.10 0.04 0.33 -0.51 4.01 3.96 1pp8M1 GLY 100 HA3 0.12 0.14 0.42 -0.51 4.01 4.19 1pp8M1 GLY 101 H 0.10 0.10 -0.05 -0.55 8.43 8.04 1pp8M1 GLY 101 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 1pp8M1 GLY 101 HA3 0.08 0.19 0.55 -0.51 4.01 4.32 1pp8M1 TRP 102 H 0.39 0.16 -0.97 -0.55 7.97 7.01 1pp8M1 TRP 102 HA 0.03 0.31 0.88 -0.75 4.62 5.10 1pp8M1 TRP 102 HB2 0.00 0.11 0.05 -0.04 3.23 3.35 1pp8M1 TRP 102 HB3 0.00 -0.02 -0.12 -0.04 3.23 3.05 1pp8M1 TRP 102 HD1 0.02 0.33 -0.07 -0.04 7.22 7.46 1pp8M1 TRP 102 HE1 0.03 0.04 -0.03 -0.04 10.20 10.20 1pp8M1 TRP 102 HE3 0.04 -0.04 -0.19 -0.04 7.59 7.35 1pp8M1 TRP 102 HZ2 0.04 0.12 -0.08 -0.04 7.44 7.47 1pp8M1 TRP 102 HZ3 0.05 -0.02 -0.25 -0.04 7.13 6.87 1pp8M1 TRP 102 HH2 0.04 -0.01 -0.14 -0.04 7.19 7.04 1pp8M1 THR 103 H 0.07 0.85 0.45 -0.55 8.28 9.10 1pp8M1 THR 103 HA -0.11 0.24 1.07 -0.75 4.39 4.84 1pp8M1 THR 103 HB -0.07 -0.01 0.00 -0.04 4.32 4.20 1pp8M1 THR 103 HG23 -0.40 -0.04 0.05 -0.04 1.22 0.79 1pp8M1 GLN 104 H -0.56 0.14 0.32 -0.55 8.47 7.82 1pp8M1 GLN 104 HA -0.13 0.30 1.28 -0.75 4.36 5.05 1pp8M1 GLN 104 HB2 -0.21 -0.11 0.09 -0.04 2.15 1.88 1pp8M1 GLN 104 HB3 -0.12 0.05 -0.00 -0.04 2.02 1.90 1pp8M1 GLN 104 HG2 0.04 0.03 -0.11 -0.04 2.40 2.32 1pp8M1 GLN 104 HG3 0.04 0.03 -0.39 -0.04 2.39 2.03 1pp8M1 GLN 104 HE21 -0.01 0.03 -0.08 -0.04 6.97 6.87 1pp8M1 GLN 104 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.52 1pp8M1 TRP 105 H -0.21 1.00 0.51 -0.55 7.97 8.72 1pp8M1 TRP 105 HA -0.09 0.16 1.00 -0.75 4.62 4.93 1pp8M1 TRP 105 HB2 -0.39 -0.02 -0.13 -0.04 3.23 2.65 1pp8M1 TRP 105 HB3 0.04 0.11 -0.00 -0.04 3.23 3.34 1pp8M1 TRP 105 HD1 -0.68 0.08 -0.25 -0.04 7.22 6.33 1pp8M1 TRP 105 HE1 -0.12 0.00 -0.25 -0.04 10.20 9.79 1pp8M1 TRP 105 HE3 0.07 0.03 -0.81 -0.04 7.59 6.84 1pp8M1 TRP 105 HZ2 -0.05 -0.05 -0.09 -0.04 7.44 7.20 1pp8M1 TRP 105 HZ3 0.02 0.07 -0.09 -0.04 7.13 7.09 1pp8M1 TRP 105 HH2 -0.02 -0.00 -0.05 -0.04 7.19 7.07 1pp8M1 LYS 106 H 0.48 0.53 0.32 -0.55 8.42 9.20 1pp8M1 LYS 106 HA 0.65 0.12 0.47 -0.75 4.32 4.80 1pp8M1 LYS 106 HB2 0.26 -0.00 0.06 -0.04 1.87 2.16 1pp8M1 LYS 106 HB3 0.22 -0.07 -0.00 -0.04 1.79 1.90 1pp8M1 LYS 106 HG2 0.35 -0.01 0.17 -0.04 1.46 1.93 1pp8M1 LYS 106 HG3 0.30 0.66 0.18 -0.04 1.46 2.56 1pp8M1 LYS 106 HD2 0.15 -0.06 -0.12 -0.04 1.69 1.62 1pp8M1 LYS 106 HD3 0.16 -0.05 -0.15 -0.04 1.68 1.60 1pp8M1 LYS 106 HE2 0.13 -0.04 -0.15 -0.04 2.99 2.88 1pp8M1 LYS 106 HE3 0.13 -0.07 -0.17 -0.04 2.99 2.84 1pp8M1 ARG 107 H 0.53 0.43 0.28 -0.55 8.46 9.15 1pp8M1 ARG 107 HA 0.04 0.15 0.95 -0.75 4.34 4.73 1pp8M1 ARG 107 HB2 -0.74 -0.03 0.08 -0.04 1.90 1.18 1pp8M1 ARG 107 HB3 -0.03 -0.08 0.14 -0.04 1.80 1.79 1pp8M1 ARG 107 HG2 -0.27 0.05 -0.02 -0.04 1.67 1.39 1pp8M1 ARG 107 HG3 -0.28 0.00 0.20 -0.04 1.67 1.55 1pp8M1 ARG 107 HD2 -1.24 0.28 -0.15 -0.04 3.22 2.06 1pp8M1 ARG 107 HD3 -2.42 -0.20 -0.05 -0.04 3.22 0.51 1pp8M1 SER 108 H 0.05 0.19 0.19 -0.55 8.46 8.35 1pp8M1 SER 108 HA 0.10 -0.03 0.41 -0.75 4.49 4.22 1pp8M1 SER 108 HB2 0.05 -0.02 0.07 -0.04 3.95 4.01 1pp8M1 SER 108 HB3 0.06 0.01 0.16 -0.04 3.93 4.12 1pp8M1 GLY 109 H 0.08 0.08 0.19 -0.55 8.43 8.23 1pp8M1 GLY 109 HA2 0.08 -0.02 0.37 -0.51 4.01 3.92 1pp8M1 GLY 109 HA3 0.16 0.01 0.35 -0.51 4.01 4.02 1pp8M1 PHE 110 H 0.34 0.68 -0.59 -0.55 8.34 8.22 1pp8M1 PHE 110 HA 0.21 0.09 0.82 -0.75 4.62 4.99 1pp8M1 PHE 110 HB2 0.15 0.06 0.08 -0.04 3.15 3.39 1pp8M1 PHE 110 HB3 0.34 -0.16 0.34 -0.04 3.06 3.54 1pp8M1 PHE 110 HD2 0.41 -0.02 0.01 -0.04 7.28 7.64 1pp8M1 PHE 110 HE2 0.03 -0.03 -0.16 -0.04 7.38 7.17 1pp8M1 PHE 110 HZ 0.05 -0.05 -0.16 -0.04 7.32 7.12 1pp8M1 THR 111 H 0.17 0.65 0.27 -0.55 8.28 8.82 1pp8M1 THR 111 HA -0.17 0.27 1.08 -0.75 4.39 4.82 1pp8M1 THR 111 HB -0.17 0.14 0.18 -0.04 4.32 4.43 1pp8M1 THR 111 HG23 0.05 0.10 -0.24 -0.04 1.22 1.08 1pp8M1 ARG 112 H -0.83 0.30 0.02 -0.55 8.46 7.40 1pp8M1 ARG 112 HA -1.74 0.03 0.25 -0.75 4.34 2.13 1pp8M1 ARG 112 HB2 -0.48 0.00 0.12 -0.04 1.90 1.51 1pp8M1 ARG 112 HB3 -0.42 0.04 0.01 -0.04 1.80 1.39 1pp8M1 ARG 112 HG2 -1.80 0.00 0.07 -0.04 1.67 -0.10 1pp8M1 ARG 112 HG3 -0.98 -0.15 0.11 -0.04 1.67 0.62 1pp8M1 ARG 112 HD2 -0.28 0.10 0.09 -0.04 3.22 3.08 1pp8M1 ARG 112 HD3 -0.28 -0.02 0.06 -0.04 3.22 2.94 1pp8M1 ASN 113 H -0.07 -0.07 -0.67 -0.55 8.53 7.18 1pp8M1 ASN 113 HA 0.24 0.19 0.64 -0.75 4.76 5.08 1pp8M1 ASN 113 HB2 0.02 -0.03 0.18 -0.04 2.88 3.02 1pp8M1 ASN 113 HB3 0.04 0.10 0.02 -0.04 2.79 2.91 1pp8M1 ASN 113 HD21 -0.11 -0.02 -0.10 -0.04 7.03 6.76 1pp8M1 ASN 113 HD22 -0.05 0.09 -0.15 -0.04 7.74 7.59 1pp8M1 SER 114 H 0.08 0.42 0.04 -0.55 8.46 8.46 1pp8M1 SER 114 HA -0.02 0.07 0.54 -0.75 4.49 4.32 1pp8M1 SER 114 HB2 0.05 -0.01 -0.00 -0.04 3.95 3.94 1pp8M1 SER 114 HB3 0.02 0.17 -0.12 -0.04 3.93 3.96 1pp8M1 VAL 115 H -0.01 0.19 0.05 -0.55 8.24 7.92 1pp8M1 VAL 115 HA 0.23 0.31 1.17 -0.75 4.13 5.09 1pp8M1 VAL 115 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 1pp8M1 VAL 115 HG13 0.31 0.02 -0.12 -0.04 0.97 1.14 1pp8M1 VAL 115 HG23 -0.32 0.01 -0.18 -0.04 0.95 0.43 1pp8M1 PHE 116 H 0.29 0.40 0.05 -0.55 8.34 8.52 1pp8M1 PHE 116 HA 0.01 0.02 0.50 -0.75 4.62 4.40 1pp8M1 PHE 116 HB2 0.02 -0.03 0.05 -0.04 3.15 3.16 1pp8M1 PHE 116 HB3 0.04 0.05 0.11 -0.04 3.06 3.22 1pp8M1 PHE 116 HD2 0.01 0.03 -0.12 -0.04 7.28 7.16 1pp8M1 PHE 116 HE2 -0.00 0.04 -0.11 -0.04 7.38 7.27 1pp8M1 PHE 116 HZ -0.00 -0.06 -0.10 -0.04 7.32 7.11 1pp8M1 GLU 117 H -0.41 0.16 0.15 -0.55 8.60 7.95 1pp8M1 GLU 117 HA -0.36 0.22 0.98 -0.75 4.29 4.38 1pp8M1 GLU 117 HB2 -0.17 -0.02 0.16 -0.04 2.09 2.01 1pp8M1 GLU 117 HB3 -0.19 -0.00 -0.00 -0.04 1.99 1.76 1pp8M1 GLU 117 HG2 -0.10 0.07 -0.29 -0.04 2.34 1.98 1pp8M1 GLU 117 HG3 -0.07 -0.04 -0.02 -0.04 2.34 2.17 1pp8M1 ASP 118 H -0.43 0.37 -0.03 -0.55 8.40 7.77 1pp8M1 ASP 118 HA -0.18 0.07 0.13 -0.75 4.63 3.89 1pp8M1 ASP 118 HB2 -0.42 0.55 0.50 -0.04 2.71 3.30 1pp8M1 ASP 118 HB3 -0.09 -0.05 0.02 -0.04 2.70 2.54