============================================================================= 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. PHE 33 1.000 48.211 46.850 83.705 -99.200 -91.000 HIS 40 0.900 44.441 53.781 90.573 -99.200 -91.000 PHE 52 1.000 54.836 57.461 86.043 -99.200 -91.000 HIS 53 0.900 58.657 65.172 85.125 -99.200 -91.000 PHE 56 1.000 53.142 63.712 83.615 -99.200 -91.000 TYR 71 0.840 50.802 47.582 79.078 -99.200 -91.000 HIS 90 0.900 58.138 52.050 87.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cpwP1 PRO 1 HA -0.00 -0.13 0.22 -0.51 4.44 4.02 3cpwP1 PRO 1 HB2 -0.00 0.23 -0.03 -0.04 2.28 2.44 3cpwP1 PRO 1 HB3 -0.00 -0.11 0.08 -0.04 2.02 1.95 3cpwP1 PRO 1 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 3cpwP1 PRO 1 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.99 3cpwP1 PRO 1 HD2 -0.00 0.00 0.03 -0.04 3.68 3.67 3cpwP1 PRO 1 HD3 -0.00 -0.01 0.02 -0.04 3.65 3.62 3cpwP1 SER 2 H -0.00 0.06 0.14 -0.55 8.46 8.10 3cpwP1 SER 2 HA -0.00 0.15 0.57 -0.75 4.49 4.46 3cpwP1 SER 2 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 3cpwP1 SER 2 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 3cpwP1 SER 3 H -0.00 0.06 -0.00 -0.55 8.46 7.97 3cpwP1 SER 3 HA -0.00 0.23 0.74 -0.75 4.49 4.70 3cpwP1 SER 3 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.93 3cpwP1 SER 3 HB3 -0.00 0.08 -0.07 -0.04 3.93 3.90 3cpwP1 ASN 4 H 0.00 0.14 0.05 -0.55 8.53 8.17 3cpwP1 ASN 4 HA 0.00 0.28 0.95 -0.75 4.76 5.24 3cpwP1 ASN 4 HB2 0.00 0.03 -0.19 -0.04 2.88 2.68 3cpwP1 ASN 4 HB3 0.00 -0.02 0.07 -0.04 2.79 2.81 3cpwP1 ASN 4 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 3cpwP1 ASN 4 HD22 0.01 -0.03 0.05 -0.04 7.74 7.72 3cpwP1 GLY 5 H -0.00 0.00 -0.08 -0.55 8.43 7.81 3cpwP1 GLY 5 HA2 0.01 0.18 0.52 -0.51 4.01 4.21 3cpwP1 GLY 5 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 3cpwP1 PRO 6 HA -0.04 0.12 0.42 -0.51 4.44 4.43 3cpwP1 PRO 6 HB2 -0.13 0.04 0.02 -0.04 2.28 2.17 3cpwP1 PRO 6 HB3 -0.24 0.03 0.11 -0.04 2.02 1.87 3cpwP1 PRO 6 HG2 -0.01 0.06 0.08 -0.04 2.03 2.11 3cpwP1 PRO 6 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 3cpwP1 PRO 6 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 3cpwP1 PRO 6 HD3 0.00 0.14 0.24 -0.04 3.65 3.99 3cpwP1 LEU 7 H -0.06 0.03 -0.37 -0.55 8.37 7.42 3cpwP1 LEU 7 HA -0.11 0.28 0.73 -0.75 4.35 4.49 3cpwP1 LEU 7 HB2 -0.05 -0.04 -0.03 -0.04 1.64 1.47 3cpwP1 LEU 7 HB3 -0.06 0.02 0.08 -0.04 1.64 1.64 3cpwP1 LEU 7 HG -0.07 -0.07 -0.06 -0.04 1.64 1.39 3cpwP1 LEU 7 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.82 3cpwP1 LEU 7 HD23 -0.14 0.03 -0.26 -0.04 0.89 0.49 3cpwP1 GLU 8 H -0.04 0.46 -0.45 -0.55 8.60 8.03 3cpwP1 GLU 8 HA -0.02 -0.07 0.41 -0.75 4.29 3.86 3cpwP1 GLU 8 HB2 -0.01 -0.17 -0.04 -0.04 2.09 1.83 3cpwP1 GLU 8 HB3 -0.01 0.17 0.03 -0.04 1.99 2.14 3cpwP1 GLU 8 HG2 -0.01 -0.14 0.00 -0.04 2.34 2.15 3cpwP1 GLU 8 HG3 -0.00 0.24 0.02 -0.04 2.34 2.55 3cpwP1 GLY 9 H -0.02 0.07 0.20 -0.55 8.43 8.14 3cpwP1 GLY 9 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 3cpwP1 GLY 9 HA3 -0.01 0.11 0.38 -0.51 4.01 3.99 3cpwP1 THR 10 H -0.03 0.29 -0.18 -0.55 8.28 7.81 3cpwP1 THR 10 HA -0.03 0.20 0.78 -0.75 4.39 4.60 3cpwP1 THR 10 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 3cpwP1 THR 10 HG23 -0.07 0.04 -0.35 -0.04 1.22 0.80 3cpwP1 ARG 11 H -0.02 0.02 -0.18 -0.55 8.46 7.73 3cpwP1 ARG 11 HA -0.02 0.11 0.28 -0.75 4.34 3.95 3cpwP1 ARG 11 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.89 3cpwP1 ARG 11 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.74 3cpwP1 ARG 11 HG2 -0.01 0.07 -0.04 -0.04 1.67 1.64 3cpwP1 ARG 11 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 3cpwP1 ARG 11 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.05 3cpwP1 ARG 11 HD3 -0.01 0.03 -0.11 -0.04 3.22 3.10 3cpwP1 GLY 12 H -0.01 0.04 -0.26 -0.55 8.43 7.66 3cpwP1 GLY 12 HA2 -0.01 0.11 0.42 -0.51 4.01 4.02 3cpwP1 GLY 12 HA3 -0.00 0.01 0.27 -0.51 4.01 3.78 3cpwP1 LYS 13 H -0.01 0.05 -0.05 -0.55 8.42 7.86 3cpwP1 LYS 13 HA 0.00 0.07 0.33 -0.75 4.32 3.97 3cpwP1 LYS 13 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 3cpwP1 LYS 13 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 3cpwP1 LYS 13 HG2 -0.01 -0.09 0.06 -0.04 1.46 1.38 3cpwP1 LYS 13 HG3 -0.03 0.10 -0.12 -0.04 1.46 1.38 3cpwP1 LYS 13 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 3cpwP1 LYS 13 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 3cpwP1 LYS 13 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 3cpwP1 LYS 13 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 3cpwP1 LEU 14 H -0.02 0.34 -0.66 -0.55 8.37 7.49 3cpwP1 LEU 14 HA -0.03 0.20 0.89 -0.75 4.35 4.67 3cpwP1 LEU 14 HB2 -0.04 0.12 0.01 -0.04 1.64 1.69 3cpwP1 LEU 14 HB3 -0.05 -0.04 0.15 -0.04 1.64 1.66 3cpwP1 LEU 14 HG -0.06 -0.07 -0.14 -0.04 1.64 1.32 3cpwP1 LEU 14 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 3cpwP1 LEU 14 HD23 -0.10 0.05 -0.09 -0.04 0.89 0.71 3cpwP1 LYS 15 H -0.01 0.54 -0.12 -0.55 8.42 8.27 3cpwP1 LYS 15 HA -0.01 0.09 0.94 -0.75 4.32 4.58 3cpwP1 LYS 15 HB2 -0.01 0.15 0.05 -0.04 1.87 2.02 3cpwP1 LYS 15 HB3 -0.00 0.04 0.15 -0.04 1.79 1.93 3cpwP1 LYS 15 HG2 -0.00 0.13 -0.14 -0.04 1.46 1.40 3cpwP1 LYS 15 HG3 -0.00 -0.07 0.09 -0.04 1.46 1.43 3cpwP1 LYS 15 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 3cpwP1 LYS 15 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 3cpwP1 LYS 15 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.95 3cpwP1 LYS 15 HE3 -0.00 0.00 -0.10 -0.04 2.99 2.85 3cpwP1 ASN 16 H -0.00 0.11 0.08 -0.55 8.53 8.18 3cpwP1 ASN 16 HA 0.01 0.18 0.79 -0.75 4.76 4.98 3cpwP1 ASN 16 HB2 0.00 -0.05 -0.03 -0.04 2.88 2.76 3cpwP1 ASN 16 HB3 0.01 0.05 -0.36 -0.04 2.79 2.45 3cpwP1 ASN 16 HD21 0.01 -0.12 -0.05 -0.04 7.03 6.83 3cpwP1 ASN 16 HD22 0.01 -0.05 -0.12 -0.04 7.74 7.54 3cpwP1 LYS 17 H 0.01 0.15 0.12 -0.55 8.42 8.15 3cpwP1 LYS 17 HA 0.00 0.15 0.50 -0.75 4.32 4.22 3cpwP1 LYS 17 HB2 0.01 0.05 0.18 -0.04 1.87 2.06 3cpwP1 LYS 17 HB3 0.00 -0.14 0.02 -0.04 1.79 1.64 3cpwP1 LYS 17 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 3cpwP1 LYS 17 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 3cpwP1 LYS 17 HD2 0.00 0.05 -0.06 -0.04 1.69 1.65 3cpwP1 LYS 17 HD3 0.00 0.03 0.02 -0.04 1.68 1.70 3cpwP1 LYS 17 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 3cpwP1 LYS 17 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3cpwP1 PRO 18 HA 0.00 0.07 0.34 -0.51 4.44 4.35 3cpwP1 PRO 18 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 3cpwP1 PRO 18 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 3cpwP1 PRO 18 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 3cpwP1 PRO 18 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 3cpwP1 PRO 18 HD2 0.00 0.06 0.20 -0.04 3.68 3.89 3cpwP1 PRO 18 HD3 0.00 0.22 0.27 -0.04 3.65 4.10 3cpwP1 ARG 19 H 0.00 0.02 -0.43 -0.55 8.46 7.51 3cpwP1 ARG 19 HA 0.00 0.18 0.68 -0.75 4.34 4.45 3cpwP1 ARG 19 HB2 0.00 -0.04 0.04 -0.04 1.90 1.86 3cpwP1 ARG 19 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 3cpwP1 ARG 19 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 3cpwP1 ARG 19 HG3 0.00 -0.06 -0.05 -0.04 1.67 1.52 3cpwP1 ARG 19 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 3cpwP1 ARG 19 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 3cpwP1 ASP 20 H 0.00 0.67 -0.01 -0.55 8.40 8.51 3cpwP1 ASP 20 HA 0.01 0.17 0.71 -0.75 4.63 4.76 3cpwP1 ASP 20 HB2 0.01 -0.08 0.09 -0.04 2.71 2.69 3cpwP1 ASP 20 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 3cpwP1 ARG 21 H 0.00 0.10 -0.64 -0.55 8.46 7.37 3cpwP1 ARG 21 HA 0.00 -0.04 0.32 -0.75 4.34 3.87 3cpwP1 ARG 21 HB2 0.00 0.00 -0.04 -0.04 1.90 1.83 3cpwP1 ARG 21 HB3 0.00 0.07 -0.00 -0.04 1.80 1.83 3cpwP1 ARG 21 HG2 0.00 -0.16 0.07 -0.04 1.67 1.54 3cpwP1 ARG 21 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.60 3cpwP1 ARG 21 HD2 0.00 -0.00 -0.16 -0.04 3.22 3.02 3cpwP1 ARG 21 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 3cpwP1 GLY 22 H 0.00 -0.00 0.06 -0.55 8.43 7.95 3cpwP1 GLY 22 HA2 0.00 -0.09 0.36 -0.51 4.01 3.78 3cpwP1 GLY 22 HA3 0.00 0.16 0.52 -0.51 4.01 4.19 3cpwP1 THR 23 H 0.00 0.02 0.12 -0.55 8.28 7.87 3cpwP1 THR 23 HA 0.00 -0.01 0.33 -0.75 4.39 3.96 3cpwP1 THR 23 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 3cpwP1 THR 23 HG23 0.00 0.05 -0.09 -0.04 1.22 1.14 3cpwP1 SER 24 H 0.00 0.02 0.10 -0.55 8.46 8.04 3cpwP1 SER 24 HA 0.00 0.24 0.63 -0.75 4.49 4.61 3cpwP1 SER 24 HB2 -0.01 -0.06 -0.01 -0.04 3.95 3.83 3cpwP1 SER 24 HB3 -0.00 0.05 0.08 -0.04 3.93 4.01 3cpwP1 PRO 25 HA 0.00 0.12 0.45 -0.51 4.44 4.50 3cpwP1 PRO 25 HB2 0.00 -0.10 0.11 -0.04 2.28 2.25 3cpwP1 PRO 25 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3cpwP1 PRO 25 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 3cpwP1 PRO 25 HG3 0.00 0.09 0.09 -0.04 2.03 2.18 3cpwP1 PRO 25 HD2 0.00 0.08 0.20 -0.04 3.68 3.93 3cpwP1 PRO 25 HD3 0.00 0.26 0.25 -0.04 3.65 4.12 3cpwP1 PRO 26 HA 0.00 0.11 0.38 -0.51 4.44 4.42 3cpwP1 PRO 26 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 3cpwP1 PRO 26 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 3cpwP1 PRO 26 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 3cpwP1 PRO 26 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 3cpwP1 PRO 26 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 3cpwP1 PRO 26 HD3 0.00 0.19 0.24 -0.04 3.65 4.04 3cpwP1 GLN 27 H 0.00 0.11 -0.28 -0.55 8.47 7.76 3cpwP1 GLN 27 HA -0.00 0.07 0.32 -0.75 4.36 3.99 3cpwP1 GLN 27 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 3cpwP1 GLN 27 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 3cpwP1 GLN 27 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 3cpwP1 GLN 27 HG3 -0.01 0.01 -0.19 -0.04 2.39 2.15 3cpwP1 GLN 27 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 3cpwP1 GLN 27 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 3cpwP1 ARG 28 H 0.01 0.22 -0.17 -0.55 8.46 7.97 3cpwP1 ARG 28 HA 0.02 0.04 0.42 -0.75 4.34 4.06 3cpwP1 ARG 28 HB2 0.05 0.14 0.13 -0.04 1.90 2.18 3cpwP1 ARG 28 HB3 0.03 -0.06 0.08 -0.04 1.80 1.80 3cpwP1 ARG 28 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 3cpwP1 ARG 28 HG3 0.01 0.07 -0.15 -0.04 1.67 1.56 3cpwP1 ARG 28 HD2 0.03 0.08 0.02 -0.04 3.22 3.31 3cpwP1 ARG 28 HD3 0.02 -0.09 0.03 -0.04 3.22 3.15 3cpwP1 ALA 29 H 0.01 0.39 -0.58 -0.55 8.40 7.67 3cpwP1 ALA 29 HA 0.02 0.03 0.61 -0.75 4.34 4.25 3cpwP1 ALA 29 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 3cpwP1 VAL 30 H 0.02 0.33 -0.15 -0.55 8.24 7.90 3cpwP1 VAL 30 HA 0.05 0.15 0.89 -0.75 4.13 4.47 3cpwP1 VAL 30 HB 0.01 0.09 0.05 -0.04 2.12 2.22 3cpwP1 VAL 30 HG13 0.01 -0.03 0.03 -0.04 0.97 0.94 3cpwP1 VAL 30 HG23 0.01 0.00 -0.13 -0.04 0.95 0.80 3cpwP1 GLU 31 H 0.02 0.03 -0.09 -0.55 8.60 8.02 3cpwP1 GLU 31 HA -0.11 -0.03 0.36 -0.75 4.29 3.75 3cpwP1 GLU 31 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.07 3cpwP1 GLU 31 HB3 -0.06 0.05 -0.05 -0.04 1.99 1.89 3cpwP1 GLU 31 HG2 -0.38 -0.02 -0.07 -0.04 2.34 1.83 3cpwP1 GLU 31 HG3 -0.91 0.07 -0.20 -0.04 2.34 1.26 3cpwP1 GLU 32 H -0.22 0.09 0.18 -0.55 8.60 8.11 3cpwP1 GLU 32 HA 0.17 0.20 0.91 -0.75 4.29 4.82 3cpwP1 GLU 32 HB2 -0.06 -0.06 0.11 -0.04 2.09 2.04 3cpwP1 GLU 32 HB3 0.05 0.01 -0.01 -0.04 1.99 2.00 3cpwP1 GLU 32 HG2 0.01 0.16 -0.08 -0.04 2.34 2.39 3cpwP1 GLU 32 HG3 0.00 -0.06 0.00 -0.04 2.34 2.24 3cpwP1 PHE 33 H 0.37 0.23 0.11 -0.55 8.34 8.50 3cpwP1 PHE 33 HA -0.06 0.18 0.90 -0.75 4.62 4.88 3cpwP1 PHE 33 HB2 -0.71 -0.01 -0.08 -0.04 3.15 2.31 3cpwP1 PHE 33 HB3 -0.22 0.01 -0.06 -0.04 3.06 2.75 3cpwP1 PHE 33 HD2 -0.52 0.01 -0.16 -0.04 7.28 6.56 3cpwP1 PHE 33 HE2 -0.11 -0.01 -0.20 -0.04 7.38 7.03 3cpwP1 PHE 33 HZ -0.07 0.11 -0.29 -0.04 7.32 7.04 3cpwP1 ASP 34 H 0.11 0.15 0.12 -0.55 8.40 8.23 3cpwP1 ASP 34 HA 0.12 0.18 0.91 -0.75 4.63 5.08 3cpwP1 ASP 34 HB2 0.04 -0.00 0.05 -0.04 2.71 2.76 3cpwP1 ASP 34 HB3 0.04 0.06 0.06 -0.04 2.70 2.82 3cpwP1 ASP 35 H 0.07 0.11 0.14 -0.55 8.40 8.17 3cpwP1 ASP 35 HA 0.05 0.00 0.19 -0.75 4.63 4.12 3cpwP1 ASP 35 HB2 0.03 0.01 0.10 -0.04 2.71 2.81 3cpwP1 ASP 35 HB3 0.03 0.08 0.06 -0.04 2.70 2.82 3cpwP1 GLY 36 H 0.01 1.00 0.36 -0.55 8.43 9.25 3cpwP1 GLY 36 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.89 3cpwP1 GLY 36 HA3 0.00 0.10 0.69 -0.51 4.01 4.30 3cpwP1 GLU 37 H 0.02 0.61 -0.23 -0.55 8.60 8.45 3cpwP1 GLU 37 HA -0.00 0.04 0.50 -0.75 4.29 4.07 3cpwP1 GLU 37 HB2 0.05 0.10 0.14 -0.04 2.09 2.34 3cpwP1 GLU 37 HB3 0.06 0.03 -0.07 -0.04 1.99 1.96 3cpwP1 GLU 37 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 3cpwP1 GLU 37 HG3 0.05 0.03 0.07 -0.04 2.34 2.44 3cpwP1 LYS 38 H -0.04 0.11 0.25 -0.55 8.42 8.19 3cpwP1 LYS 38 HA -0.10 0.40 0.90 -0.75 4.32 4.76 3cpwP1 LYS 38 HB2 -0.08 -0.09 0.23 -0.04 1.87 1.89 3cpwP1 LYS 38 HB3 -0.12 0.03 0.03 -0.04 1.79 1.68 3cpwP1 LYS 38 HG2 -0.04 0.03 0.06 -0.04 1.46 1.47 3cpwP1 LYS 38 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.38 3cpwP1 LYS 38 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 3cpwP1 LYS 38 HD3 -0.06 0.15 -0.02 -0.04 1.68 1.71 3cpwP1 LYS 38 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 3cpwP1 LYS 38 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.86 3cpwP1 VAL 39 H -0.18 0.45 0.14 -0.55 8.24 8.10 3cpwP1 VAL 39 HA -0.27 0.25 1.01 -0.75 4.13 4.37 3cpwP1 VAL 39 HB -0.41 0.03 -0.12 -0.04 2.12 1.57 3cpwP1 VAL 39 HG13 -0.59 -0.02 -0.43 -0.04 0.97 -0.11 3cpwP1 VAL 39 HG23 -0.30 -0.01 -0.23 -0.04 0.95 0.37 3cpwP1 HIS 40 H -0.16 0.67 0.27 -0.55 8.41 8.65 3cpwP1 HIS 40 HA -0.05 0.18 0.87 -0.75 4.63 4.87 3cpwP1 HIS 40 HB2 0.00 -0.03 0.05 -0.04 3.26 3.25 3cpwP1 HIS 40 HB3 0.00 0.07 -0.05 -0.04 3.20 3.18 3cpwP1 HIS 40 HD2 0.01 0.05 -0.13 -0.04 6.97 6.86 3cpwP1 HIS 40 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 3cpwP1 LEU 41 H 0.02 0.83 0.28 -0.55 8.37 8.96 3cpwP1 LEU 41 HA 0.05 0.28 0.91 -0.75 4.35 4.83 3cpwP1 LEU 41 HB2 -0.21 0.02 0.13 -0.04 1.64 1.54 3cpwP1 LEU 41 HB3 -0.70 -0.04 -0.12 -0.04 1.64 0.75 3cpwP1 LEU 41 HG -0.30 0.06 -0.20 -0.04 1.64 1.16 3cpwP1 LEU 41 HD13 -0.18 -0.04 -0.36 -0.04 0.93 0.31 3cpwP1 LEU 41 HD23 -0.72 -0.02 -0.18 -0.04 0.89 -0.07 3cpwP1 LYS 42 H 0.33 0.77 0.17 -0.55 8.42 9.14 3cpwP1 LYS 42 HA 0.27 -0.06 0.61 -0.75 4.32 4.39 3cpwP1 LYS 42 HB2 0.11 0.00 -0.13 -0.04 1.87 1.81 3cpwP1 LYS 42 HB3 0.13 0.03 -0.10 -0.04 1.79 1.81 3cpwP1 LYS 42 HG2 0.07 -0.06 -0.08 -0.04 1.46 1.35 3cpwP1 LYS 42 HG3 0.10 0.23 -0.32 -0.04 1.46 1.43 3cpwP1 LYS 42 HD2 0.11 -0.09 0.16 -0.04 1.69 1.83 3cpwP1 LYS 42 HD3 0.06 -0.06 0.03 -0.04 1.68 1.67 3cpwP1 LYS 42 HE2 0.04 -0.08 0.09 -0.04 2.99 2.99 3cpwP1 LYS 42 HE3 0.04 -0.03 0.04 -0.04 2.99 3.01 3cpwP1 ILE 43 H 0.07 0.07 0.10 -0.55 8.25 7.95 3cpwP1 ILE 43 HA 0.04 0.05 0.50 -0.75 4.18 4.01 3cpwP1 ILE 43 HB -0.16 0.03 0.06 -0.04 1.89 1.78 3cpwP1 ILE 43 HG12 -1.13 -0.04 0.00 -0.04 1.49 0.28 3cpwP1 ILE 43 HG13 -0.89 -0.09 -0.03 -0.04 1.21 0.16 3cpwP1 ILE 43 HG23 -0.25 0.00 -0.27 -0.04 0.93 0.37 3cpwP1 ILE 43 HD13 -0.55 0.03 -0.06 -0.04 0.88 0.27 3cpwP1 ASP 44 H 0.69 0.16 0.10 -0.55 8.40 8.80 3cpwP1 ASP 44 HA 0.08 0.19 0.72 -0.75 4.63 4.87 3cpwP1 ASP 44 HB2 0.02 0.26 0.11 -0.04 2.71 3.07 3cpwP1 ASP 44 HB3 0.01 -0.10 0.17 -0.04 2.70 2.74 3cpwP1 PRO 45 HA -0.00 0.10 0.24 -0.51 4.44 4.26 3cpwP1 PRO 45 HB2 0.01 -0.07 -0.12 -0.04 2.28 2.06 3cpwP1 PRO 45 HB3 -0.00 0.13 -0.20 -0.04 2.02 1.91 3cpwP1 PRO 45 HG2 0.01 0.06 -0.42 -0.04 2.03 1.63 3cpwP1 PRO 45 HG3 -0.00 0.08 -0.24 -0.04 2.03 1.83 3cpwP1 PRO 45 HD2 0.03 0.02 0.12 -0.04 3.68 3.81 3cpwP1 PRO 45 HD3 0.03 0.50 0.24 -0.04 3.65 4.38 3cpwP1 SER 46 H 0.02 0.09 -0.39 -0.55 8.46 7.63 3cpwP1 SER 46 HA 0.01 0.03 0.33 -0.75 4.49 4.11 3cpwP1 SER 46 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.81 3cpwP1 SER 46 HB3 0.01 -0.11 -0.12 -0.04 3.93 3.67 3cpwP1 VAL 47 H 0.06 0.42 -0.30 -0.55 8.24 7.87 3cpwP1 VAL 47 HA 0.03 0.09 0.80 -0.75 4.13 4.29 3cpwP1 VAL 47 HB 0.04 0.05 0.12 -0.04 2.12 2.28 3cpwP1 VAL 47 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.77 3cpwP1 VAL 47 HG23 -0.06 -0.02 -0.05 -0.04 0.95 0.77 3cpwP1 PRO 48 HA 0.01 0.12 0.41 -0.51 4.44 4.48 3cpwP1 PRO 48 HB2 0.02 -0.08 0.09 -0.04 2.28 2.26 3cpwP1 PRO 48 HB3 0.01 0.00 0.07 -0.04 2.02 2.05 3cpwP1 PRO 48 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 3cpwP1 PRO 48 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 3cpwP1 PRO 48 HD2 0.03 -0.04 0.24 -0.04 3.68 3.86 3cpwP1 PRO 48 HD3 0.02 0.49 0.49 -0.04 3.65 4.61 3cpwP1 ASN 49 H 0.06 0.06 -0.01 -0.55 8.53 8.10 3cpwP1 ASN 49 HA 0.04 0.16 0.71 -0.75 4.76 4.91 3cpwP1 ASN 49 HB2 0.06 0.02 0.02 -0.04 2.88 2.94 3cpwP1 ASN 49 HB3 0.05 -0.08 0.13 -0.04 2.79 2.84 3cpwP1 ASN 49 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 3cpwP1 ASN 49 HD22 0.03 0.02 0.04 -0.04 7.74 7.78 3cpwP1 GLY 50 H 0.06 0.12 0.14 -0.55 8.43 8.21 3cpwP1 GLY 50 HA2 0.10 0.03 0.32 -0.51 4.01 3.95 3cpwP1 GLY 50 HA3 0.18 -0.04 0.38 -0.51 4.01 4.01 3cpwP1 ARG 51 H -0.06 0.05 -0.37 -0.55 8.46 7.52 3cpwP1 ARG 51 HA -0.63 0.06 0.47 -0.75 4.34 3.48 3cpwP1 ARG 51 HB2 -0.22 -0.06 -0.01 -0.04 1.90 1.57 3cpwP1 ARG 51 HB3 -0.52 0.03 0.07 -0.04 1.80 1.34 3cpwP1 ARG 51 HG2 -0.82 -0.02 -0.08 -0.04 1.67 0.70 3cpwP1 ARG 51 HG3 -0.16 0.09 -0.21 -0.04 1.67 1.34 3cpwP1 ARG 51 HD2 -0.15 -0.06 0.02 -0.04 3.22 2.99 3cpwP1 ARG 51 HD3 -0.29 -0.09 -0.03 -0.04 3.22 2.77 3cpwP1 PHE 52 H -1.03 0.10 0.08 -0.55 8.34 6.94 3cpwP1 PHE 52 HA 0.07 0.19 0.74 -0.75 4.62 4.87 3cpwP1 PHE 52 HB2 0.23 -0.10 0.05 -0.04 3.15 3.29 3cpwP1 PHE 52 HB3 0.08 0.11 -0.10 -0.04 3.06 3.10 3cpwP1 PHE 52 HD2 0.13 0.12 -0.31 -0.04 7.28 7.17 3cpwP1 PHE 52 HE2 0.08 0.08 -0.28 -0.04 7.38 7.22 3cpwP1 PHE 52 HZ 0.05 -0.06 -0.41 -0.04 7.32 6.86 3cpwP1 HIS 53 H 0.55 0.11 0.08 -0.55 8.41 8.60 3cpwP1 HIS 53 HA -0.01 0.19 0.52 -0.75 4.63 4.58 3cpwP1 HIS 53 HB2 0.07 0.03 0.12 -0.04 3.26 3.45 3cpwP1 HIS 53 HB3 -0.20 -0.04 0.14 -0.04 3.20 3.06 3cpwP1 HIS 53 HD2 -0.03 -0.00 0.03 -0.04 6.97 6.93 3cpwP1 HIS 53 HE1 -0.13 0.08 0.01 -0.04 7.75 7.67 3cpwP1 PRO 54 HA -0.03 0.03 0.32 -0.51 4.44 4.25 3cpwP1 PRO 54 HB2 -0.17 0.09 0.05 -0.04 2.28 2.21 3cpwP1 PRO 54 HB3 -0.10 0.02 0.06 -0.04 2.02 1.95 3cpwP1 PRO 54 HG2 -0.25 0.08 0.03 -0.04 2.03 1.85 3cpwP1 PRO 54 HG3 -0.23 0.06 0.08 -0.04 2.03 1.90 3cpwP1 PRO 54 HD2 -0.95 0.12 0.21 -0.04 3.68 3.02 3cpwP1 PRO 54 HD3 -0.35 0.20 0.28 -0.04 3.65 3.75 3cpwP1 ARG 55 H 0.36 0.05 -0.49 -0.55 8.46 7.83 3cpwP1 ARG 55 HA -0.02 0.07 0.32 -0.75 4.34 3.97 3cpwP1 ARG 55 HB2 -0.03 -0.04 0.04 -0.04 1.90 1.82 3cpwP1 ARG 55 HB3 -0.79 0.00 -0.09 -0.04 1.80 0.89 3cpwP1 ARG 55 HG2 -0.14 0.00 0.03 -0.04 1.67 1.51 3cpwP1 ARG 55 HG3 -0.06 0.03 0.04 -0.04 1.67 1.65 3cpwP1 ARG 55 HD2 -0.50 -0.03 -0.02 -0.04 3.22 2.64 3cpwP1 ARG 55 HD3 -0.18 -0.02 -0.02 -0.04 3.22 2.96 3cpwP1 PHE 56 H 0.04 0.64 -0.36 -0.55 8.34 8.11 3cpwP1 PHE 56 HA 0.04 0.17 0.69 -0.75 4.62 4.77 3cpwP1 PHE 56 HB2 0.01 0.03 -0.08 -0.04 3.15 3.07 3cpwP1 PHE 56 HB3 -0.17 -0.08 0.03 -0.04 3.06 2.81 3cpwP1 PHE 56 HD2 0.09 0.01 -0.08 -0.04 7.28 7.26 3cpwP1 PHE 56 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.28 3cpwP1 PHE 56 HZ -0.05 0.00 -0.06 -0.04 7.32 7.17 3cpwP1 ASP 57 H 0.26 0.57 -0.17 -0.55 8.40 8.52 3cpwP1 ASP 57 HA 0.35 -0.01 0.35 -0.75 4.63 4.56 3cpwP1 ASP 57 HB2 0.13 0.20 0.18 -0.04 2.71 3.17 3cpwP1 ASP 57 HB3 0.11 -0.00 0.00 -0.04 2.70 2.76 3cpwP1 GLY 58 H 0.11 0.71 0.41 -0.55 8.43 9.12 3cpwP1 GLY 58 HA2 0.03 -0.04 0.40 -0.51 4.01 3.89 3cpwP1 GLY 58 HA3 0.04 0.09 0.66 -0.51 4.01 4.29 3cpwP1 GLN 59 H 0.03 0.43 -0.05 -0.55 8.47 8.32 3cpwP1 GLN 59 HA 0.01 0.07 0.54 -0.75 4.36 4.23 3cpwP1 GLN 59 HB2 -0.11 0.04 0.08 -0.04 2.15 2.12 3cpwP1 GLN 59 HB3 -0.09 -0.09 -0.06 -0.04 2.02 1.73 3cpwP1 GLN 59 HG2 0.10 0.16 -0.04 -0.04 2.40 2.58 3cpwP1 GLN 59 HG3 0.00 -0.11 -0.02 -0.04 2.39 2.22 3cpwP1 GLN 59 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 3cpwP1 GLN 59 HE22 0.10 0.09 -0.03 -0.04 7.69 7.81 3cpwP1 THR 60 H -0.01 0.20 0.12 -0.55 8.28 8.04 3cpwP1 THR 60 HA 0.02 0.24 0.97 -0.75 4.39 4.87 3cpwP1 THR 60 HB 0.04 -0.04 0.21 -0.04 4.32 4.49 3cpwP1 THR 60 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.97 3cpwP1 GLY 61 H -0.12 0.36 0.10 -0.55 8.43 8.23 3cpwP1 GLY 61 HA2 -0.09 0.22 0.86 -0.51 4.01 4.49 3cpwP1 GLY 61 HA3 -0.13 -0.06 0.23 -0.51 4.01 3.54 3cpwP1 THR 62 H -0.09 0.33 0.27 -0.55 8.28 8.24 3cpwP1 THR 62 HA -0.08 0.34 0.93 -0.75 4.39 4.83 3cpwP1 THR 62 HB -0.05 -0.07 0.14 -0.04 4.32 4.31 3cpwP1 THR 62 HG23 -0.03 0.06 -0.16 -0.04 1.22 1.05 3cpwP1 VAL 63 H -0.08 0.71 0.18 -0.55 8.24 8.50 3cpwP1 VAL 63 HA -0.03 0.12 0.49 -0.75 4.13 3.95 3cpwP1 VAL 63 HB -0.00 0.07 0.05 -0.04 2.12 2.20 3cpwP1 VAL 63 HG13 0.15 -0.05 -0.26 -0.04 0.97 0.78 3cpwP1 VAL 63 HG23 -0.23 0.02 -0.14 -0.04 0.95 0.56 3cpwP1 GLU 64 H 0.03 0.71 0.29 -0.55 8.60 9.09 3cpwP1 GLU 64 HA 0.02 -0.01 0.78 -0.75 4.29 4.33 3cpwP1 GLU 64 HB2 -0.00 0.05 0.15 -0.04 2.09 2.24 3cpwP1 GLU 64 HB3 0.00 -0.05 0.19 -0.04 1.99 2.09 3cpwP1 GLU 64 HG2 -0.02 0.10 -0.74 -0.04 2.34 1.64 3cpwP1 GLU 64 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 3cpwP1 GLY 65 H 0.08 0.03 0.03 -0.55 8.43 8.01 3cpwP1 GLY 65 HA2 0.04 0.00 0.37 -0.51 4.01 3.92 3cpwP1 GLY 65 HA3 0.03 0.21 0.79 -0.51 4.01 4.53 3cpwP1 LYS 66 H -0.00 0.22 0.22 -0.55 8.42 8.30 3cpwP1 LYS 66 HA -0.01 0.01 0.76 -0.75 4.32 4.33 3cpwP1 LYS 66 HB2 -0.23 0.40 -0.07 -0.04 1.87 1.94 3cpwP1 LYS 66 HB3 -0.27 -0.05 -0.08 -0.04 1.79 1.35 3cpwP1 LYS 66 HG2 -0.05 -0.15 -0.10 -0.04 1.46 1.11 3cpwP1 LYS 66 HG3 -0.07 -0.05 -0.04 -0.04 1.46 1.26 3cpwP1 LYS 66 HD2 -0.10 -0.09 -0.03 -0.04 1.69 1.42 3cpwP1 LYS 66 HD3 -0.21 0.29 -0.06 -0.04 1.68 1.67 3cpwP1 LYS 66 HE2 -1.11 0.05 -0.17 -0.04 2.99 1.73 3cpwP1 LYS 66 HE3 -0.17 -0.06 -0.05 -0.04 2.99 2.67 3cpwP1 GLN 67 H -0.05 0.60 -0.08 -0.55 8.47 8.39 3cpwP1 GLN 67 HA -0.02 0.09 0.80 -0.75 4.36 4.47 3cpwP1 GLN 67 HB2 -0.00 0.00 -0.19 -0.04 2.15 1.92 3cpwP1 GLN 67 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 3cpwP1 GLN 67 HG2 0.00 -0.03 -0.09 -0.04 2.40 2.23 3cpwP1 GLN 67 HG3 -0.00 0.02 0.01 -0.04 2.39 2.38 3cpwP1 GLN 67 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 3cpwP1 GLN 67 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 3cpwP1 GLY 68 H -0.03 0.15 0.05 -0.55 8.43 8.06 3cpwP1 GLY 68 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 3cpwP1 GLY 68 HA3 -0.02 0.01 0.57 -0.51 4.01 4.06 3cpwP1 ASP 69 H -0.03 0.08 0.21 -0.55 8.40 8.11 3cpwP1 ASP 69 HA -0.11 0.16 0.63 -0.75 4.63 4.55 3cpwP1 ASP 69 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 3cpwP1 ASP 69 HB3 -0.02 0.06 0.12 -0.04 2.70 2.81 3cpwP1 ALA 70 H -0.04 0.11 -0.01 -0.55 8.40 7.91 3cpwP1 ALA 70 HA 0.05 0.02 0.46 -0.75 4.34 4.11 3cpwP1 ALA 70 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 3cpwP1 TYR 71 H 0.23 0.81 0.30 -0.55 8.29 9.08 3cpwP1 TYR 71 HA 0.03 0.12 0.93 -0.75 4.56 4.88 3cpwP1 TYR 71 HB2 -0.01 0.13 0.05 -0.04 3.06 3.18 3cpwP1 TYR 71 HB3 -0.02 -0.03 -0.08 -0.04 2.98 2.81 3cpwP1 TYR 71 HD2 0.07 -0.02 -0.04 -0.04 7.15 7.12 3cpwP1 TYR 71 HE2 0.18 0.15 0.02 -0.04 6.85 7.16 3cpwP1 LYS 72 H 0.12 0.66 0.25 -0.55 8.42 8.91 3cpwP1 LYS 72 HA 0.03 0.24 0.82 -0.75 4.32 4.66 3cpwP1 LYS 72 HB2 0.03 0.11 -0.20 -0.04 1.87 1.77 3cpwP1 LYS 72 HB3 0.01 -0.01 -0.13 -0.04 1.79 1.62 3cpwP1 LYS 72 HG2 0.02 0.02 -0.23 -0.04 1.46 1.23 3cpwP1 LYS 72 HG3 0.02 -0.12 -0.38 -0.04 1.46 0.93 3cpwP1 LYS 72 HD2 0.00 0.00 -0.15 -0.04 1.69 1.51 3cpwP1 LYS 72 HD3 0.01 -0.03 -0.19 -0.04 1.68 1.42 3cpwP1 LYS 72 HE2 0.00 -0.00 -0.30 -0.04 2.99 2.65 3cpwP1 LYS 72 HE3 0.01 0.15 -0.13 -0.04 2.99 2.97 3cpwP1 VAL 73 H -0.02 0.75 0.22 -0.55 8.24 8.64 3cpwP1 VAL 73 HA -0.06 0.24 0.88 -0.75 4.13 4.45 3cpwP1 VAL 73 HB -0.13 -0.01 -0.02 -0.04 2.12 1.91 3cpwP1 VAL 73 HG13 -0.15 0.00 -0.33 -0.04 0.97 0.45 3cpwP1 VAL 73 HG23 -0.11 0.01 -0.32 -0.04 0.95 0.49 3cpwP1 ASP 74 H -0.07 0.64 0.31 -0.55 8.40 8.73 3cpwP1 ASP 74 HA -0.09 0.22 1.01 -0.75 4.63 5.02 3cpwP1 ASP 74 HB2 -0.05 -0.01 0.20 -0.04 2.71 2.81 3cpwP1 ASP 74 HB3 -0.06 0.05 0.05 -0.04 2.70 2.70 3cpwP1 ILE 75 H -0.14 0.63 0.37 -0.55 8.25 8.55 3cpwP1 ILE 75 HA -0.10 0.24 0.89 -0.75 4.18 4.45 3cpwP1 ILE 75 HB -0.16 -0.05 0.01 -0.04 1.89 1.65 3cpwP1 ILE 75 HG12 -0.34 0.03 -0.15 -0.04 1.49 0.99 3cpwP1 ILE 75 HG13 -0.25 -0.07 -0.35 -0.04 1.21 0.50 3cpwP1 ILE 75 HG23 -0.21 0.01 -0.34 -0.04 0.93 0.35 3cpwP1 ILE 75 HD13 -0.71 0.01 -0.17 -0.04 0.88 -0.03 3cpwP1 VAL 76 H -0.08 0.23 0.01 -0.55 8.24 7.85 3cpwP1 VAL 76 HA -0.05 0.23 0.82 -0.75 4.13 4.37 3cpwP1 VAL 76 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 3cpwP1 VAL 76 HG13 -0.02 0.01 -0.47 -0.04 0.97 0.45 3cpwP1 VAL 76 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.58 3cpwP1 ASP 77 H -0.04 0.40 0.05 -0.55 8.40 8.26 3cpwP1 ASP 77 HA 0.06 0.07 0.52 -0.75 4.63 4.52 3cpwP1 ASP 77 HB2 0.06 -0.02 0.03 -0.04 2.71 2.73 3cpwP1 ASP 77 HB3 0.05 -0.02 0.14 -0.04 2.70 2.83 3cpwP1 GLY 78 H 0.03 0.21 0.17 -0.55 8.43 8.30 3cpwP1 GLY 78 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 3cpwP1 GLY 78 HA3 0.02 -0.03 0.40 -0.51 4.01 3.89 3cpwP1 GLY 79 H 0.01 0.08 0.36 -0.55 8.43 8.33 3cpwP1 GLY 79 HA2 -0.00 0.22 0.86 -0.51 4.01 4.58 3cpwP1 GLY 79 HA3 0.00 -0.04 0.30 -0.51 4.01 3.76 3cpwP1 LYS 80 H 0.00 0.53 0.23 -0.55 8.42 8.63 3cpwP1 LYS 80 HA -0.01 0.14 0.89 -0.75 4.32 4.59 3cpwP1 LYS 80 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 3cpwP1 LYS 80 HB3 0.01 -0.00 0.08 -0.04 1.79 1.83 3cpwP1 LYS 80 HG2 -0.01 0.17 -0.07 -0.04 1.46 1.51 3cpwP1 LYS 80 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 3cpwP1 LYS 80 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 3cpwP1 LYS 80 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.57 3cpwP1 LYS 80 HE2 -0.00 0.12 0.02 -0.04 2.99 3.09 3cpwP1 LYS 80 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 3cpwP1 GLU 81 H -0.02 0.13 0.19 -0.55 8.60 8.35 3cpwP1 GLU 81 HA -0.05 0.20 0.70 -0.75 4.29 4.39 3cpwP1 GLU 81 HB2 -0.02 -0.03 0.18 -0.04 2.09 2.18 3cpwP1 GLU 81 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 3cpwP1 GLU 81 HG2 -0.04 0.07 0.03 -0.04 2.34 2.36 3cpwP1 GLU 81 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.28 3cpwP1 LYS 82 H -0.09 0.59 0.33 -0.55 8.42 8.69 3cpwP1 LYS 82 HA -0.06 0.18 0.87 -0.75 4.32 4.55 3cpwP1 LYS 82 HB2 -0.24 -0.06 -0.09 -0.04 1.87 1.43 3cpwP1 LYS 82 HB3 -0.14 0.02 0.01 -0.04 1.79 1.64 3cpwP1 LYS 82 HG2 -0.03 0.10 -0.16 -0.04 1.46 1.33 3cpwP1 LYS 82 HG3 -0.05 -0.01 -0.64 -0.04 1.46 0.72 3cpwP1 LYS 82 HD2 -0.05 -0.04 -0.10 -0.04 1.69 1.46 3cpwP1 LYS 82 HD3 0.06 0.01 -0.07 -0.04 1.68 1.63 3cpwP1 LYS 82 HE2 0.04 0.02 -0.08 -0.04 2.99 2.93 3cpwP1 LYS 82 HE3 0.04 0.01 -0.09 -0.04 2.99 2.91 3cpwP1 THR 83 H -0.07 0.23 0.17 -0.55 8.28 8.05 3cpwP1 THR 83 HA -0.09 0.25 0.95 -0.75 4.39 4.75 3cpwP1 THR 83 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 3cpwP1 THR 83 HG23 -0.02 -0.00 -0.28 -0.04 1.22 0.88 3cpwP1 ILE 84 H -0.10 0.87 0.29 -0.55 8.25 8.75 3cpwP1 ILE 84 HA -0.03 0.13 1.00 -0.75 4.18 4.53 3cpwP1 ILE 84 HB -0.19 0.04 0.02 -0.04 1.89 1.72 3cpwP1 ILE 84 HG12 -0.27 0.03 -0.19 -0.04 1.49 1.02 3cpwP1 ILE 84 HG13 -0.35 -0.05 -0.40 -0.04 1.21 0.36 3cpwP1 ILE 84 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 3cpwP1 ILE 84 HD13 -0.81 -0.00 -0.14 -0.04 0.88 -0.11 3cpwP1 ILE 85 H 0.07 0.16 0.13 -0.55 8.25 8.05 3cpwP1 ILE 85 HA 0.06 0.27 0.77 -0.75 4.18 4.52 3cpwP1 ILE 85 HB 0.07 -0.01 0.17 -0.04 1.89 2.08 3cpwP1 ILE 85 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.41 3cpwP1 ILE 85 HG13 0.04 -0.01 -0.03 -0.04 1.21 1.16 3cpwP1 ILE 85 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 3cpwP1 ILE 85 HD13 0.02 0.02 -0.18 -0.04 0.88 0.70 3cpwP1 VAL 86 H 0.12 0.72 0.28 -0.55 8.24 8.81 3cpwP1 VAL 86 HA 0.21 0.32 0.81 -0.75 4.13 4.72 3cpwP1 VAL 86 HB 0.26 -0.05 -0.37 -0.04 2.12 1.91 3cpwP1 VAL 86 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.74 3cpwP1 VAL 86 HG23 0.38 0.08 -0.15 -0.04 0.95 1.23 3cpwP1 THR 87 H 0.27 0.48 0.23 -0.55 8.28 8.71 3cpwP1 THR 87 HA 0.23 0.09 0.79 -0.75 4.39 4.75 3cpwP1 THR 87 HB 0.12 0.01 0.07 -0.04 4.32 4.48 3cpwP1 THR 87 HG23 0.11 -0.00 -0.02 -0.04 1.22 1.26 3cpwP1 ALA 88 H 0.28 0.23 0.13 -0.55 8.40 8.49 3cpwP1 ALA 88 HA 0.22 0.01 0.27 -0.75 4.34 4.08 3cpwP1 ALA 88 HB3 0.28 0.07 -0.07 -0.04 1.41 1.65 3cpwP1 ALA 89 H 0.02 0.02 -0.17 -0.55 8.40 7.73 3cpwP1 ALA 89 HA -0.05 0.09 0.19 -0.75 4.34 3.81 3cpwP1 ALA 89 HB3 -0.28 -0.02 0.03 -0.04 1.41 1.10 3cpwP1 HIS 90 H 0.02 0.43 -0.52 -0.55 8.41 7.79 3cpwP1 HIS 90 HA 0.09 0.26 0.94 -0.75 4.63 5.17 3cpwP1 HIS 90 HB2 0.21 0.03 -0.01 -0.04 3.26 3.45 3cpwP1 HIS 90 HB3 0.19 -0.10 -0.02 -0.04 3.20 3.22 3cpwP1 HIS 90 HD2 0.06 -0.00 -0.18 -0.04 6.97 6.80 3cpwP1 HIS 90 HE1 -0.04 0.38 0.06 -0.04 7.75 8.11 3cpwP1 LEU 91 H 0.09 0.82 0.00 -0.55 8.37 8.73 3cpwP1 LEU 91 HA 0.03 0.34 1.01 -0.75 4.35 4.97 3cpwP1 LEU 91 HB2 -0.26 0.01 -0.06 -0.04 1.64 1.28 3cpwP1 LEU 91 HB3 -0.48 -0.12 -0.07 -0.04 1.64 0.93 3cpwP1 LEU 91 HG 0.03 0.07 -0.49 -0.04 1.64 1.20 3cpwP1 LEU 91 HD13 -0.41 -0.03 -0.30 -0.04 0.93 0.15 3cpwP1 LEU 91 HD23 -0.09 0.02 -0.27 -0.04 0.89 0.51 3cpwP1 ARG 92 H -0.05 0.29 0.21 -0.55 8.46 8.35 3cpwP1 ARG 92 HA 0.17 0.09 0.67 -0.75 4.34 4.52 3cpwP1 ARG 92 HB2 0.17 -0.08 0.01 -0.04 1.90 1.97 3cpwP1 ARG 92 HB3 0.13 0.02 0.02 -0.04 1.80 1.93 3cpwP1 ARG 92 HG2 0.10 0.03 -0.75 -0.04 1.67 1.01 3cpwP1 ARG 92 HG3 0.10 -0.04 -0.15 -0.04 1.67 1.54 3cpwP1 ARG 92 HD2 0.11 0.10 0.17 -0.04 3.22 3.56 3cpwP1 ARG 92 HD3 0.08 0.02 -0.06 -0.04 3.22 3.22 3cpwP1 ARG 93 H 0.19 0.11 0.11 -0.55 8.46 8.32 3cpwP1 ARG 93 HA 0.06 0.12 0.55 -0.75 4.34 4.31 3cpwP1 ARG 93 HB2 0.08 -0.05 0.12 -0.04 1.90 2.02 3cpwP1 ARG 93 HB3 0.04 0.10 -0.04 -0.04 1.80 1.86 3cpwP1 ARG 93 HG2 0.21 0.02 0.05 -0.04 1.67 1.91 3cpwP1 ARG 93 HG3 0.20 -0.02 0.02 -0.04 1.67 1.83 3cpwP1 ARG 93 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 3cpwP1 ARG 93 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 3cpwP1 GLN 94 H -0.15 0.56 0.35 -0.55 8.47 8.67 3cpwP1 GLN 94 HA -0.24 0.10 0.58 -0.75 4.36 4.04 3cpwP1 GLN 94 HB2 -0.63 0.01 -0.10 -0.04 2.15 1.38 3cpwP1 GLN 94 HB3 -0.17 0.00 0.09 -0.04 2.02 1.89 3cpwP1 GLN 94 HG2 -0.01 -0.00 -0.27 -0.04 2.40 2.08 3cpwP1 GLN 94 HG3 0.10 -0.05 0.03 -0.04 2.39 2.43 3cpwP1 GLN 94 HE21 0.07 0.02 -0.02 -0.04 6.97 6.99 3cpwP1 GLN 94 HE22 0.20 -0.01 -0.02 -0.04 7.69 7.82 3cpwP1 GLU 95 H 0.13 0.16 0.07 -0.55 8.60 8.41 3cpwP1 GLU 95 HA 0.05 0.03 0.19 -0.75 4.29 3.81 3cpwP1 GLU 95 HB2 0.01 0.06 -0.49 -0.04 2.09 1.62 3cpwP1 GLU 95 HB3 0.01 0.03 0.19 -0.04 1.99 2.18 3cpwP1 GLU 95 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 3cpwP1 GLU 95 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35