============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 2.372 -0.322 9.232 -99.200 -91.000 HIS 14 0.900 7.604 12.171 9.887 -99.200 -91.000 PHE 23 1.000 8.768 8.715 3.079 -99.200 -91.000 TYR 27 0.840 4.705 -4.953 5.691 -99.200 -91.000 PHE 31 1.000 1.695 -10.175 -1.185 -99.200 -91.000 HIS 32 0.900 0.850 -18.744 -2.026 -99.200 -91.000 HIS 52 0.900 10.134 -0.568 -5.425 -99.200 -91.000 PHE 57 1.000 11.751 -15.581 -0.410 -99.200 -91.000 TRP 61 1.040 7.028 -22.471 4.550 -99.200 -91.000 TRP6 61 1.020 7.262 -23.529 2.410 -99.200 -91.000 PHE 63 1.000 7.049 -13.789 -2.959 -99.200 -91.000 TYR 64 0.840 7.635 -9.717 4.267 -99.200 -91.000 TYR 67 0.840 3.719 -2.872 -2.109 -99.200 -91.000 TYR 68 0.840 9.376 2.866 1.858 -99.200 -91.000 PHE 71 1.000 1.085 11.593 4.039 -99.200 -91.000 TYR 79 0.840 -1.190 11.774 -0.870 -99.200 -91.000 HIS 85 0.900 -1.771 -12.254 -4.528 -99.200 -91.000 TRP 96 1.040 -3.181 7.279 5.949 -99.200 -91.000 TRP6 96 1.020 -2.597 9.583 5.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jnjA9 MET 0 HA 0.02 -0.09 0.20 -0.75 4.52 3.89 1jnjA9 MET 0 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1jnjA9 MET 0 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.96 1jnjA9 MET 0 HG2 0.01 -0.01 0.02 -0.04 2.63 2.62 1jnjA9 MET 0 HG3 0.01 -0.00 0.04 -0.04 2.56 2.56 1jnjA9 MET 0 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1jnjA9 ILE 1 H 0.03 0.19 0.04 -0.55 8.25 7.97 1jnjA9 ILE 1 HA 0.02 0.03 0.57 -0.75 4.18 4.04 1jnjA9 ILE 1 HB 0.01 0.14 -0.06 -0.04 1.89 1.94 1jnjA9 ILE 1 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.37 1jnjA9 ILE 1 HG13 0.02 0.10 -0.25 -0.04 1.21 1.03 1jnjA9 ILE 1 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1jnjA9 ILE 1 HD13 0.01 -0.05 0.08 -0.04 0.88 0.88 1jnjA9 GLN 2 H 0.01 0.13 0.11 -0.55 8.47 8.17 1jnjA9 GLN 2 HA -0.01 0.09 0.67 -0.75 4.36 4.36 1jnjA9 GLN 2 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 1jnjA9 GLN 2 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 1jnjA9 GLN 2 HG2 -0.06 0.05 0.07 -0.04 2.40 2.42 1jnjA9 GLN 2 HG3 -0.58 -0.10 0.20 -0.04 2.39 1.86 1jnjA9 GLN 2 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1jnjA9 GLN 2 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 1jnjA9 ARG 3 H -0.20 0.12 0.16 -0.55 8.46 7.98 1jnjA9 ARG 3 HA 0.04 0.05 0.48 -0.75 4.34 4.16 1jnjA9 ARG 3 HB2 0.20 -0.09 0.13 -0.04 1.90 2.10 1jnjA9 ARG 3 HB3 0.10 0.17 -0.10 -0.04 1.80 1.92 1jnjA9 ARG 3 HG2 0.17 -0.04 0.01 -0.04 1.67 1.76 1jnjA9 ARG 3 HG3 0.24 0.07 0.03 -0.04 1.67 1.98 1jnjA9 ARG 3 HD2 0.09 0.12 0.03 -0.04 3.22 3.43 1jnjA9 ARG 3 HD3 0.07 -0.08 0.06 -0.04 3.22 3.22 1jnjA9 THR 4 H 0.02 0.12 0.15 -0.55 8.28 8.02 1jnjA9 THR 4 HA -0.03 0.09 0.42 -0.75 4.39 4.11 1jnjA9 THR 4 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 1jnjA9 THR 4 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 1jnjA9 PRO 5 HA 0.25 0.05 0.50 -0.51 4.44 4.73 1jnjA9 PRO 5 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.17 1jnjA9 PRO 5 HB3 -0.24 -0.02 0.03 -0.04 2.02 1.75 1jnjA9 PRO 5 HG2 -0.04 0.05 0.15 -0.04 2.03 2.15 1jnjA9 PRO 5 HG3 -0.09 -0.06 0.08 -0.04 2.03 1.92 1jnjA9 PRO 5 HD2 -0.04 0.09 0.20 -0.04 3.68 3.90 1jnjA9 PRO 5 HD3 -0.19 0.15 0.18 -0.04 3.65 3.75 1jnjA9 LYS 6 H 0.08 0.62 0.41 -0.55 8.42 8.98 1jnjA9 LYS 6 HA -0.00 0.07 0.75 -0.75 4.32 4.39 1jnjA9 LYS 6 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 1jnjA9 LYS 6 HB3 -0.04 -0.04 0.17 -0.04 1.79 1.84 1jnjA9 LYS 6 HG2 -0.03 0.07 -0.17 -0.04 1.46 1.29 1jnjA9 LYS 6 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.45 1jnjA9 LYS 6 HD2 -0.03 -0.05 -0.09 -0.04 1.69 1.48 1jnjA9 LYS 6 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 1jnjA9 LYS 6 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1jnjA9 LYS 6 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1jnjA9 ILE 7 H -0.02 0.21 0.18 -0.55 8.25 8.07 1jnjA9 ILE 7 HA -0.07 0.16 0.76 -0.75 4.18 4.27 1jnjA9 ILE 7 HB -0.03 -0.02 0.16 -0.04 1.89 1.96 1jnjA9 ILE 7 HG12 -0.04 -0.01 -0.08 -0.04 1.49 1.32 1jnjA9 ILE 7 HG13 -0.02 0.08 -0.15 -0.04 1.21 1.08 1jnjA9 ILE 7 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1jnjA9 ILE 7 HD13 -0.03 0.00 0.04 -0.04 0.88 0.85 1jnjA9 GLN 8 H -0.18 0.76 0.18 -0.55 8.47 8.69 1jnjA9 GLN 8 HA -0.11 0.12 0.76 -0.75 4.36 4.38 1jnjA9 GLN 8 HB2 -0.20 -0.01 0.05 -0.04 2.15 1.95 1jnjA9 GLN 8 HB3 -0.04 0.04 -0.08 -0.04 2.02 1.90 1jnjA9 GLN 8 HG2 -0.23 -0.00 0.09 -0.04 2.40 2.21 1jnjA9 GLN 8 HG3 0.12 -0.03 -0.05 -0.04 2.39 2.39 1jnjA9 GLN 8 HE21 -1.34 -0.12 -0.42 -0.04 6.97 5.05 1jnjA9 GLN 8 HE22 -0.52 -0.01 -0.09 -0.04 7.69 7.03 1jnjA9 VAL 9 H -0.09 0.16 -0.01 -0.55 8.24 7.76 1jnjA9 VAL 9 HA -0.17 0.06 0.69 -0.75 4.13 3.96 1jnjA9 VAL 9 HB 0.10 -0.00 0.10 -0.04 2.12 2.27 1jnjA9 VAL 9 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.81 1jnjA9 VAL 9 HG23 0.00 0.01 -0.05 -0.04 0.95 0.86 1jnjA9 TYR 10 H -0.08 0.61 0.42 -0.55 8.29 8.69 1jnjA9 TYR 10 HA 0.08 0.16 0.80 -0.75 4.56 4.85 1jnjA9 TYR 10 HB2 -0.02 -0.09 0.01 -0.04 3.06 2.92 1jnjA9 TYR 10 HB3 0.01 0.05 -0.02 -0.04 2.98 2.98 1jnjA9 TYR 10 HD2 0.02 -0.03 -0.07 -0.04 7.15 7.03 1jnjA9 TYR 10 HE2 0.05 -0.06 -0.04 -0.04 6.85 6.76 1jnjA9 SER 11 H 0.23 0.26 0.11 -0.55 8.46 8.51 1jnjA9 SER 11 HA -0.08 0.07 0.88 -0.75 4.49 4.61 1jnjA9 SER 11 HB2 0.35 0.13 -0.04 -0.04 3.95 4.34 1jnjA9 SER 11 HB3 0.64 0.00 0.03 -0.04 3.93 4.56 1jnjA9 ARG 12 H 0.07 0.52 0.25 -0.55 8.46 8.75 1jnjA9 ARG 12 HA -0.07 0.07 0.49 -0.75 4.34 4.07 1jnjA9 ARG 12 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1jnjA9 ARG 12 HB3 0.03 -0.11 0.20 -0.04 1.80 1.88 1jnjA9 ARG 12 HG2 -0.18 -0.00 -0.01 -0.04 1.67 1.43 1jnjA9 ARG 12 HG3 -0.21 -0.03 -0.05 -0.04 1.67 1.33 1jnjA9 ARG 12 HD2 -0.25 -0.01 -0.06 -0.04 3.22 2.85 1jnjA9 ARG 12 HD3 -0.44 -0.01 -0.12 -0.04 3.22 2.61 1jnjA9 HIS 13 H 0.15 0.04 0.20 -0.55 8.41 8.26 1jnjA9 HIS 13 HA 0.08 0.25 0.76 -0.75 4.63 4.96 1jnjA9 HIS 13 HB2 0.06 -0.20 0.13 -0.04 3.26 3.20 1jnjA9 HIS 13 HB3 0.06 0.13 -0.00 -0.04 3.20 3.34 1jnjA9 HIS 13 HD2 0.12 -0.10 -0.14 -0.04 6.97 6.81 1jnjA9 HIS 13 HE1 0.03 0.00 -0.04 -0.04 7.75 7.69 1jnjA9 PRO 14 HA 0.29 0.04 0.31 -0.51 4.44 4.58 1jnjA9 PRO 14 HB2 0.14 0.06 0.21 -0.04 2.28 2.64 1jnjA9 PRO 14 HB3 0.14 0.05 0.07 -0.04 2.02 2.24 1jnjA9 PRO 14 HG2 0.12 0.10 0.06 -0.04 2.03 2.27 1jnjA9 PRO 14 HG3 0.10 0.03 0.08 -0.04 2.03 2.20 1jnjA9 PRO 14 HD2 0.20 0.10 0.08 -0.04 3.68 4.02 1jnjA9 PRO 14 HD3 0.15 0.19 0.18 -0.04 3.65 4.12 1jnjA9 ALA 15 H 0.42 0.38 -0.44 -0.55 8.40 8.22 1jnjA9 ALA 15 HA 0.37 -0.03 0.28 -0.75 4.34 4.21 1jnjA9 ALA 15 HB3 0.43 0.03 0.01 -0.04 1.41 1.84 1jnjA9 GLU 16 H 0.06 0.20 0.07 -0.55 8.60 8.39 1jnjA9 GLU 16 HA 0.05 0.07 0.34 -0.75 4.29 3.98 1jnjA9 GLU 16 HB2 -0.02 0.06 -0.21 -0.04 2.09 1.88 1jnjA9 GLU 16 HB3 -0.06 0.10 -0.02 -0.04 1.99 1.97 1jnjA9 GLU 16 HG2 0.01 0.05 0.10 -0.04 2.34 2.46 1jnjA9 GLU 16 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.23 1jnjA9 ASN 17 H 0.03 0.16 0.09 -0.55 8.53 8.26 1jnjA9 ASN 17 HA 0.06 0.11 0.33 -0.75 4.76 4.50 1jnjA9 ASN 17 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 1jnjA9 ASN 17 HB3 0.04 0.02 0.16 -0.04 2.79 2.96 1jnjA9 ASN 17 HD21 0.01 -0.06 0.12 -0.04 7.03 7.06 1jnjA9 ASN 17 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1jnjA9 GLY 18 H 0.04 0.43 0.10 -0.55 8.43 8.46 1jnjA9 GLY 18 HA2 0.02 -0.08 0.03 -0.51 4.01 3.46 1jnjA9 GLY 18 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1jnjA9 LYS 19 H -0.05 0.50 -0.39 -0.55 8.42 7.91 1jnjA9 LYS 19 HA -0.07 0.04 0.73 -0.75 4.32 4.27 1jnjA9 LYS 19 HB2 -0.04 0.08 -0.23 -0.04 1.87 1.64 1jnjA9 LYS 19 HB3 -0.06 -0.05 -0.15 -0.04 1.79 1.48 1jnjA9 LYS 19 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.32 1jnjA9 LYS 19 HG3 -0.06 -0.03 -0.07 -0.04 1.46 1.27 1jnjA9 LYS 19 HD2 -0.12 -0.06 -0.23 -0.04 1.69 1.24 1jnjA9 LYS 19 HD3 -0.14 0.21 -0.41 -0.04 1.68 1.30 1jnjA9 LYS 19 HE2 -0.08 -0.05 -0.06 -0.04 2.99 2.76 1jnjA9 LYS 19 HE3 -0.15 0.03 -0.06 -0.04 2.99 2.76 1jnjA9 SER 20 H -0.12 0.10 0.04 -0.55 8.46 7.93 1jnjA9 SER 20 HA -0.29 -0.01 0.08 -0.75 4.49 3.52 1jnjA9 SER 20 HB2 -0.23 0.10 -0.06 -0.04 3.95 3.72 1jnjA9 SER 20 HB3 -0.15 -0.03 0.05 -0.04 3.93 3.76 1jnjA9 ASN 21 H -0.64 0.54 0.12 -0.55 8.53 8.01 1jnjA9 ASN 21 HA -0.16 0.16 0.70 -0.75 4.76 4.71 1jnjA9 ASN 21 HB2 -1.86 0.12 0.16 -0.04 2.88 1.26 1jnjA9 ASN 21 HB3 -0.15 -0.13 0.19 -0.04 2.79 2.66 1jnjA9 ASN 21 HD21 -0.14 -0.01 -0.14 -0.04 7.03 6.70 1jnjA9 ASN 21 HD22 -0.10 0.05 -0.32 -0.04 7.74 7.33 1jnjA9 PHE 22 H 0.26 0.17 0.20 -0.55 8.34 8.41 1jnjA9 PHE 22 HA 0.14 0.12 0.59 -0.75 4.62 4.72 1jnjA9 PHE 22 HB2 0.13 -0.02 -0.12 -0.04 3.15 3.10 1jnjA9 PHE 22 HB3 0.05 -0.03 -0.01 -0.04 3.06 3.03 1jnjA9 PHE 22 HD2 0.14 0.04 -0.11 -0.04 7.28 7.31 1jnjA9 PHE 22 HE2 0.14 0.01 -0.23 -0.04 7.38 7.26 1jnjA9 PHE 22 HZ 0.08 0.01 -0.04 -0.04 7.32 7.32 1jnjA9 LEU 23 H 0.30 0.66 0.41 -0.55 8.37 9.20 1jnjA9 LEU 23 HA -0.40 0.20 0.92 -0.75 4.35 4.31 1jnjA9 LEU 23 HB2 -1.21 -0.04 0.08 -0.04 1.64 0.44 1jnjA9 LEU 23 HB3 -0.20 -0.03 0.24 -0.04 1.64 1.61 1jnjA9 LEU 23 HG -0.35 -0.00 -0.15 -0.04 1.64 1.10 1jnjA9 LEU 23 HD13 -1.83 0.05 0.01 -0.04 0.93 -0.88 1jnjA9 LEU 23 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 1jnjA9 ASN 24 H -0.14 0.60 0.22 -0.55 8.53 8.67 1jnjA9 ASN 24 HA 0.16 0.10 0.79 -0.75 4.76 5.06 1jnjA9 ASN 24 HB2 0.14 0.04 0.08 -0.04 2.88 3.10 1jnjA9 ASN 24 HB3 0.12 -0.00 -0.00 -0.04 2.79 2.87 1jnjA9 ASN 24 HD21 0.08 -0.03 -0.61 -0.04 7.03 6.42 1jnjA9 ASN 24 HD22 -0.00 0.02 -0.34 -0.04 7.74 7.37 1jnjA9 CYS 25 H 0.10 0.39 0.07 -0.55 8.50 8.51 1jnjA9 CYS 25 HA -0.04 0.07 0.66 -0.75 4.58 4.51 1jnjA9 CYS 25 HB2 -0.02 0.08 0.21 -0.04 2.97 3.19 1jnjA9 CYS 25 HB3 -0.05 0.06 0.04 -0.04 2.97 2.97 1jnjA9 TYR 26 H -0.03 0.44 0.06 -0.55 8.29 8.20 1jnjA9 TYR 26 HA 0.23 0.03 0.64 -0.75 4.56 4.70 1jnjA9 TYR 26 HB2 0.07 -0.07 0.05 -0.04 3.06 3.07 1jnjA9 TYR 26 HB3 -0.29 0.19 0.18 -0.04 2.98 3.02 1jnjA9 TYR 26 HD2 0.15 0.05 -0.03 -0.04 7.15 7.29 1jnjA9 TYR 26 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.68 1jnjA9 VAL 27 H 0.32 0.42 0.35 -0.55 8.24 8.78 1jnjA9 VAL 27 HA -0.09 0.26 0.94 -0.75 4.13 4.48 1jnjA9 VAL 27 HB 0.51 -0.03 0.05 -0.04 2.12 2.61 1jnjA9 VAL 27 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.88 1jnjA9 VAL 27 HG23 0.02 0.03 -0.19 -0.04 0.95 0.78 1jnjA9 SER 28 H -0.06 0.74 0.35 -0.55 8.46 8.94 1jnjA9 SER 28 HA -0.07 0.18 0.69 -0.75 4.49 4.53 1jnjA9 SER 28 HB2 -0.34 -0.09 0.14 -0.04 3.95 3.62 1jnjA9 SER 28 HB3 -0.67 0.05 -0.12 -0.04 3.93 3.15 1jnjA9 GLY 29 H -0.07 0.14 0.17 -0.55 8.43 8.13 1jnjA9 GLY 29 HA2 0.03 0.01 0.45 -0.51 4.01 4.00 1jnjA9 GLY 29 HA3 0.02 0.14 0.64 -0.51 4.01 4.30 1jnjA9 PHE 30 H -0.04 0.00 -0.51 -0.55 8.34 7.23 1jnjA9 PHE 30 HA -0.09 0.11 -0.01 -0.75 4.62 3.87 1jnjA9 PHE 30 HB2 -0.73 0.03 -0.04 -0.04 3.15 2.37 1jnjA9 PHE 30 HB3 -0.23 -0.06 -0.25 -0.04 3.06 2.48 1jnjA9 PHE 30 HD2 0.05 0.05 -0.26 -0.04 7.28 7.08 1jnjA9 PHE 30 HE2 0.27 -0.00 -0.31 -0.04 7.38 7.30 1jnjA9 PHE 30 HZ 0.27 -0.05 -0.22 -0.04 7.32 7.28 1jnjA9 HIS 31 H -0.06 0.40 0.20 -0.55 8.41 8.40 1jnjA9 HIS 31 HA 0.01 0.10 0.28 -0.75 4.63 4.27 1jnjA9 HIS 31 HB2 -0.09 -0.05 0.08 -0.04 3.26 3.15 1jnjA9 HIS 31 HB3 0.07 0.16 -0.19 -0.04 3.20 3.20 1jnjA9 HIS 31 HD2 -0.01 -0.03 -0.23 -0.04 6.97 6.66 1jnjA9 HIS 31 HE1 0.05 0.08 0.07 -0.04 7.75 7.90 1jnjA9 PRO 32 HA -0.26 0.15 0.27 -0.51 4.44 4.08 1jnjA9 PRO 32 HB2 -0.15 -0.08 0.18 -0.04 2.28 2.19 1jnjA9 PRO 32 HB3 0.03 0.10 0.09 -0.04 2.02 2.20 1jnjA9 PRO 32 HG2 -0.05 -0.08 0.01 -0.04 2.03 1.87 1jnjA9 PRO 32 HG3 -0.01 0.10 0.07 -0.04 2.03 2.14 1jnjA9 PRO 32 HD2 0.04 0.05 0.27 -0.04 3.68 4.01 1jnjA9 PRO 32 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 1jnjA9 SER 33 H -0.23 0.18 0.08 -0.55 8.46 7.94 1jnjA9 SER 33 HA 0.22 0.14 0.15 -0.75 4.49 4.24 1jnjA9 SER 33 HB2 0.29 0.03 0.13 -0.04 3.95 4.37 1jnjA9 SER 33 HB3 -0.18 0.00 0.05 -0.04 3.93 3.77 1jnjA9 ASP 34 H -0.01 0.13 -0.48 -0.55 8.40 7.49 1jnjA9 ASP 34 HA 0.01 0.21 0.67 -0.75 4.63 4.76 1jnjA9 ASP 34 HB2 -0.05 -0.01 -0.04 -0.04 2.71 2.57 1jnjA9 ASP 34 HB3 -0.15 -0.05 0.13 -0.04 2.70 2.60 1jnjA9 ILE 35 H 0.07 0.33 0.01 -0.55 8.25 8.11 1jnjA9 ILE 35 HA -0.09 0.27 0.87 -0.75 4.18 4.47 1jnjA9 ILE 35 HB -0.10 -0.04 -0.22 -0.04 1.89 1.50 1jnjA9 ILE 35 HG12 -0.06 0.04 -0.38 -0.04 1.49 1.05 1jnjA9 ILE 35 HG13 -0.12 -0.04 -0.44 -0.04 1.21 0.57 1jnjA9 ILE 35 HG23 0.13 0.01 -0.22 -0.04 0.93 0.81 1jnjA9 ILE 35 HD13 -0.58 0.00 -0.15 -0.04 0.88 0.11 1jnjA9 GLU 36 H -0.05 0.48 0.03 -0.55 8.60 8.51 1jnjA9 GLU 36 HA 0.01 0.13 0.75 -0.75 4.29 4.42 1jnjA9 GLU 36 HB2 -0.04 -0.04 0.05 -0.04 2.09 2.02 1jnjA9 GLU 36 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 1jnjA9 GLU 36 HG2 -0.02 0.02 -0.31 -0.04 2.34 2.00 1jnjA9 GLU 36 HG3 -0.05 0.21 -0.10 -0.04 2.34 2.36 1jnjA9 VAL 37 H -0.02 0.21 -0.05 -0.55 8.24 7.82 1jnjA9 VAL 37 HA -0.15 0.34 0.65 -0.75 4.13 4.22 1jnjA9 VAL 37 HB -0.62 -0.04 0.06 -0.04 2.12 1.47 1jnjA9 VAL 37 HG13 -0.58 0.05 -0.02 -0.04 0.97 0.39 1jnjA9 VAL 37 HG23 -0.41 0.02 -0.31 -0.04 0.95 0.21 1jnjA9 ASP 38 H -0.05 0.15 -0.08 -0.55 8.40 7.87 1jnjA9 ASP 38 HA -0.00 0.12 0.70 -0.75 4.63 4.69 1jnjA9 ASP 38 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1jnjA9 ASP 38 HB3 -0.00 0.04 -0.05 -0.04 2.70 2.64 1jnjA9 LEU 39 H 0.02 0.22 0.20 -0.55 8.37 8.27 1jnjA9 LEU 39 HA 0.03 0.21 0.91 -0.75 4.35 4.74 1jnjA9 LEU 39 HB2 0.08 0.00 0.15 -0.04 1.64 1.83 1jnjA9 LEU 39 HB3 0.11 -0.01 0.10 -0.04 1.64 1.81 1jnjA9 LEU 39 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 1jnjA9 LEU 39 HD13 0.07 0.03 -0.03 -0.04 0.93 0.95 1jnjA9 LEU 39 HD23 0.08 0.01 -0.01 -0.04 0.89 0.93 1jnjA9 LEU 40 H 0.05 0.78 0.29 -0.55 8.37 8.93 1jnjA9 LEU 40 HA -0.02 0.14 0.76 -0.75 4.35 4.48 1jnjA9 LEU 40 HB2 -0.00 0.04 -0.56 -0.04 1.64 1.07 1jnjA9 LEU 40 HB3 -0.00 0.03 -0.12 -0.04 1.64 1.51 1jnjA9 LEU 40 HG -0.01 0.02 -0.22 -0.04 1.64 1.39 1jnjA9 LEU 40 HD13 -0.03 -0.01 -0.36 -0.04 0.93 0.49 1jnjA9 LEU 40 HD23 -0.01 -0.02 -0.33 -0.04 0.89 0.49 1jnjA9 LYS 41 H -0.12 0.41 0.18 -0.55 8.42 8.34 1jnjA9 LYS 41 HA -0.19 0.18 0.74 -0.75 4.32 4.30 1jnjA9 LYS 41 HB2 -0.22 -0.08 0.22 -0.04 1.87 1.75 1jnjA9 LYS 41 HB3 -0.35 -0.01 0.10 -0.04 1.79 1.48 1jnjA9 LYS 41 HG2 -1.80 -0.02 -0.04 -0.04 1.46 -0.45 1jnjA9 LYS 41 HG3 -0.79 -0.04 -0.10 -0.04 1.46 0.49 1jnjA9 LYS 41 HD2 -0.23 -0.00 -0.05 -0.04 1.69 1.36 1jnjA9 LYS 41 HD3 -0.19 0.15 0.05 -0.04 1.68 1.65 1jnjA9 LYS 41 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 1jnjA9 LYS 41 HE3 -0.16 -0.06 0.04 -0.04 2.99 2.77 1jnjA9 ASN 42 H -0.11 0.03 0.13 -0.55 8.53 8.03 1jnjA9 ASN 42 HA -0.03 0.18 0.56 -0.75 4.76 4.71 1jnjA9 ASN 42 HB2 -0.02 0.06 -0.01 -0.04 2.88 2.87 1jnjA9 ASN 42 HB3 -0.03 0.07 0.13 -0.04 2.79 2.92 1jnjA9 ASN 42 HD21 -0.05 0.01 0.04 -0.04 7.03 6.99 1jnjA9 ASN 42 HD22 -0.04 0.04 0.09 -0.04 7.74 7.79 1jnjA9 GLY 43 H -0.05 -0.09 -0.13 -0.55 8.43 7.61 1jnjA9 GLY 43 HA2 -0.02 0.12 0.21 -0.51 4.01 3.81 1jnjA9 GLY 43 HA3 -0.02 0.10 0.33 -0.51 4.01 3.91 1jnjA9 GLU 44 H -0.05 0.09 -0.01 -0.55 8.60 8.08 1jnjA9 GLU 44 HA -0.02 0.17 0.69 -0.75 4.29 4.38 1jnjA9 GLU 44 HB2 -0.03 0.10 -0.10 -0.04 2.09 2.03 1jnjA9 GLU 44 HB3 -0.06 -0.14 0.08 -0.04 1.99 1.83 1jnjA9 GLU 44 HG2 -0.01 0.08 -0.26 -0.04 2.34 2.11 1jnjA9 GLU 44 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1jnjA9 ARG 45 H -0.01 0.18 0.10 -0.55 8.46 8.18 1jnjA9 ARG 45 HA 0.00 0.24 0.83 -0.75 4.34 4.65 1jnjA9 ARG 45 HB2 0.01 0.07 -0.01 -0.04 1.90 1.93 1jnjA9 ARG 45 HB3 -0.00 0.00 -0.00 -0.04 1.80 1.76 1jnjA9 ARG 45 HG2 0.00 -0.03 0.05 -0.04 1.67 1.66 1jnjA9 ARG 45 HG3 0.01 -0.04 -0.21 -0.04 1.67 1.38 1jnjA9 ARG 45 HD2 0.01 0.02 -0.09 -0.04 3.22 3.12 1jnjA9 ARG 45 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1jnjA9 ILE 46 H 0.03 0.77 0.22 -0.55 8.25 8.73 1jnjA9 ILE 46 HA 0.05 0.05 0.61 -0.75 4.18 4.13 1jnjA9 ILE 46 HB 0.09 0.04 0.11 -0.04 1.89 2.09 1jnjA9 ILE 46 HG12 0.14 0.00 -0.13 -0.04 1.49 1.46 1jnjA9 ILE 46 HG13 0.04 0.04 -0.26 -0.04 1.21 0.99 1jnjA9 ILE 46 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.80 1jnjA9 ILE 46 HD13 0.23 -0.04 -0.21 -0.04 0.88 0.82 1jnjA9 GLU 47 H 0.03 0.23 0.10 -0.55 8.60 8.42 1jnjA9 GLU 47 HA 0.04 0.14 0.60 -0.75 4.29 4.33 1jnjA9 GLU 47 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 1jnjA9 GLU 47 HB3 0.03 0.03 0.09 -0.04 1.99 2.11 1jnjA9 GLU 47 HG2 0.02 0.01 -0.09 -0.04 2.34 2.25 1jnjA9 GLU 47 HG3 0.02 0.04 -0.09 -0.04 2.34 2.28 1jnjA9 LYS 48 H 0.04 0.02 -0.13 -0.55 8.42 7.79 1jnjA9 LYS 48 HA 0.03 0.17 0.60 -0.75 4.32 4.37 1jnjA9 LYS 48 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 1jnjA9 LYS 48 HB3 0.03 -0.04 0.16 -0.04 1.79 1.90 1jnjA9 LYS 48 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 1jnjA9 LYS 48 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1jnjA9 LYS 48 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1jnjA9 LYS 48 HD3 0.00 -0.10 0.02 -0.04 1.68 1.56 1jnjA9 LYS 48 HE2 0.02 -0.06 -0.22 -0.04 2.99 2.69 1jnjA9 LYS 48 HE3 0.01 0.11 -0.51 -0.04 2.99 2.56 1jnjA9 VAL 49 H 0.07 0.53 -0.03 -0.55 8.24 8.26 1jnjA9 VAL 49 HA 0.07 0.11 0.73 -0.75 4.13 4.29 1jnjA9 VAL 49 HB 0.17 0.00 0.12 -0.04 2.12 2.38 1jnjA9 VAL 49 HG13 0.17 -0.01 -0.16 -0.04 0.97 0.93 1jnjA9 VAL 49 HG23 0.09 0.01 -0.08 -0.04 0.95 0.93 1jnjA9 GLU 50 H -0.04 0.67 0.22 -0.55 8.60 8.90 1jnjA9 GLU 50 HA -0.18 0.12 0.70 -0.75 4.29 4.17 1jnjA9 GLU 50 HB2 0.02 -0.07 0.11 -0.04 2.09 2.11 1jnjA9 GLU 50 HB3 -0.32 0.01 0.20 -0.04 1.99 1.84 1jnjA9 GLU 50 HG2 -0.24 0.02 0.06 -0.04 2.34 2.14 1jnjA9 GLU 50 HG3 -0.08 0.01 0.05 -0.04 2.34 2.28 1jnjA9 HIS 51 H -0.11 0.31 -0.35 -0.55 8.41 7.72 1jnjA9 HIS 51 HA -0.14 -0.05 0.46 -0.75 4.63 4.14 1jnjA9 HIS 51 HB2 0.04 0.16 0.18 -0.04 3.26 3.60 1jnjA9 HIS 51 HB3 0.08 -0.09 0.07 -0.04 3.20 3.23 1jnjA9 HIS 51 HD2 0.03 0.06 0.06 -0.04 6.97 7.07 1jnjA9 HIS 51 HE1 0.01 -0.07 -0.14 -0.04 7.75 7.51 1jnjA9 SER 52 H 0.23 0.55 0.36 -0.55 8.46 9.05 1jnjA9 SER 52 HA 0.03 0.09 0.84 -0.75 4.49 4.70 1jnjA9 SER 52 HB2 0.07 0.05 0.11 -0.04 3.95 4.14 1jnjA9 SER 52 HB3 0.20 -0.01 0.13 -0.04 3.93 4.22 1jnjA9 ASP 53 H 0.03 0.09 0.13 -0.55 8.40 8.10 1jnjA9 ASP 53 HA 0.13 0.06 0.45 -0.75 4.63 4.51 1jnjA9 ASP 53 HB2 -0.00 0.01 0.03 -0.04 2.71 2.71 1jnjA9 ASP 53 HB3 0.02 0.00 0.12 -0.04 2.70 2.80 1jnjA9 LEU 54 H 0.02 0.07 0.16 -0.55 8.37 8.07 1jnjA9 LEU 54 HA -0.06 0.11 0.42 -0.75 4.35 4.06 1jnjA9 LEU 54 HB2 0.04 0.02 0.14 -0.04 1.64 1.80 1jnjA9 LEU 54 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.72 1jnjA9 LEU 54 HG 0.08 -0.02 -0.00 -0.04 1.64 1.65 1jnjA9 LEU 54 HD13 -0.71 -0.01 -0.23 -0.04 0.93 -0.06 1jnjA9 LEU 54 HD23 0.06 0.04 -0.09 -0.04 0.89 0.86 1jnjA9 SER 55 H -0.25 0.61 0.33 -0.55 8.46 8.61 1jnjA9 SER 55 HA -0.37 0.12 0.77 -0.75 4.49 4.26 1jnjA9 SER 55 HB2 -0.14 0.07 -0.05 -0.04 3.95 3.78 1jnjA9 SER 55 HB3 -0.25 -0.03 0.10 -0.04 3.93 3.71 1jnjA9 PHE 56 H -0.47 0.22 -0.03 -0.55 8.34 7.50 1jnjA9 PHE 56 HA -0.79 -0.04 0.70 -0.75 4.62 3.74 1jnjA9 PHE 56 HB2 -0.38 0.37 0.04 -0.04 3.15 3.13 1jnjA9 PHE 56 HB3 -1.45 -0.08 0.09 -0.04 3.06 1.58 1jnjA9 PHE 56 HD2 -0.33 0.09 -0.18 -0.04 7.28 6.82 1jnjA9 PHE 56 HE2 -0.16 0.00 -0.02 -0.04 7.38 7.16 1jnjA9 PHE 56 HZ -0.11 -0.01 -0.00 -0.04 7.32 7.16 1jnjA9 SER 57 H -0.15 0.10 -0.08 -0.55 8.46 7.78 1jnjA9 SER 57 HA -0.20 0.10 0.61 -0.75 4.49 4.25 1jnjA9 SER 57 HB2 0.27 0.06 0.02 -0.04 3.95 4.26 1jnjA9 SER 57 HB3 0.18 0.05 -0.06 -0.04 3.93 4.07 1jnjA9 LYS 58 H -0.20 0.17 0.11 -0.55 8.42 7.95 1jnjA9 LYS 58 HA -0.07 0.10 0.37 -0.75 4.32 3.96 1jnjA9 LYS 58 HB2 -0.11 -0.03 0.08 -0.04 1.87 1.78 1jnjA9 LYS 58 HB3 -0.13 0.03 0.06 -0.04 1.79 1.71 1jnjA9 LYS 58 HG2 -0.14 0.03 0.06 -0.04 1.46 1.37 1jnjA9 LYS 58 HG3 -0.29 0.02 0.10 -0.04 1.46 1.25 1jnjA9 LYS 58 HD2 -0.14 0.02 0.03 -0.04 1.69 1.56 1jnjA9 LYS 58 HD3 -0.11 -0.01 0.04 -0.04 1.68 1.55 1jnjA9 LYS 58 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 1jnjA9 LYS 58 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 1jnjA9 ASP 59 H -0.03 -0.00 -0.48 -0.55 8.40 7.35 1jnjA9 ASP 59 HA 0.05 0.12 0.44 -0.75 4.63 4.48 1jnjA9 ASP 59 HB2 0.08 -0.02 0.05 -0.04 2.71 2.78 1jnjA9 ASP 59 HB3 0.14 0.06 0.10 -0.04 2.70 2.96 1jnjA9 TRP 60 H -0.50 0.53 -0.26 -0.55 7.97 7.20 1jnjA9 TRP 60 HA 0.07 0.02 0.33 -0.75 4.62 4.28 1jnjA9 TRP 60 HB2 0.04 0.06 -0.09 -0.04 3.23 3.20 1jnjA9 TRP 60 HB3 0.01 -0.00 0.11 -0.04 3.23 3.31 1jnjA9 TRP 60 HD1 0.03 -0.05 -0.14 -0.04 7.22 7.02 1jnjA9 TRP 60 HE1 0.02 -0.03 0.02 -0.04 10.20 10.17 1jnjA9 TRP 60 HE3 -0.05 0.02 0.03 -0.04 7.59 7.54 1jnjA9 TRP 60 HZ2 0.01 -0.03 0.03 -0.04 7.44 7.41 1jnjA9 TRP 60 HZ3 -0.06 -0.02 0.02 -0.04 7.13 7.03 1jnjA9 TRP 60 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.13 1jnjA9 SER 61 H 0.15 0.31 0.03 -0.55 8.46 8.40 1jnjA9 SER 61 HA 0.18 0.28 0.53 -0.75 4.49 4.73 1jnjA9 SER 61 HB2 0.18 0.19 -0.19 -0.04 3.95 4.09 1jnjA9 SER 61 HB3 0.24 -0.18 -0.05 -0.04 3.93 3.91 1jnjA9 PHE 62 H 0.11 0.11 0.06 -0.55 8.34 8.07 1jnjA9 PHE 62 HA -0.07 -0.07 0.50 -0.75 4.62 4.23 1jnjA9 PHE 62 HB2 -0.04 0.08 -0.24 -0.04 3.15 2.91 1jnjA9 PHE 62 HB3 -0.35 0.04 -0.15 -0.04 3.06 2.55 1jnjA9 PHE 62 HD2 -0.01 0.13 -0.07 -0.04 7.28 7.29 1jnjA9 PHE 62 HE2 -0.23 0.02 -0.02 -0.04 7.38 7.10 1jnjA9 PHE 62 HZ -0.08 0.00 -0.01 -0.04 7.32 7.19 1jnjA9 TYR 63 H -0.49 0.26 -0.01 -0.55 8.29 7.51 1jnjA9 TYR 63 HA -0.14 0.14 0.60 -0.75 4.56 4.40 1jnjA9 TYR 63 HB2 0.10 0.19 0.31 -0.04 3.06 3.61 1jnjA9 TYR 63 HB3 -0.17 -0.15 0.07 -0.04 2.98 2.69 1jnjA9 TYR 63 HD2 0.08 -0.12 -0.22 -0.04 7.15 6.84 1jnjA9 TYR 63 HE2 -0.00 -0.06 -0.05 -0.04 6.85 6.69 1jnjA9 LEU 64 H 0.40 0.56 0.33 -0.55 8.37 9.11 1jnjA9 LEU 64 HA 0.13 0.07 0.53 -0.75 4.35 4.32 1jnjA9 LEU 64 HB2 -0.18 0.21 0.03 -0.04 1.64 1.67 1jnjA9 LEU 64 HB3 -0.05 -0.00 -0.10 -0.04 1.64 1.45 1jnjA9 LEU 64 HG -1.58 0.02 -0.24 -0.04 1.64 -0.21 1jnjA9 LEU 64 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 1jnjA9 LEU 64 HD23 0.35 -0.00 -0.19 -0.04 0.89 1.00 1jnjA9 LEU 65 H 0.09 0.21 0.21 -0.55 8.37 8.33 1jnjA9 LEU 65 HA 0.45 0.12 0.79 -0.75 4.35 4.95 1jnjA9 LEU 65 HB2 0.05 0.01 0.08 -0.04 1.64 1.73 1jnjA9 LEU 65 HB3 0.23 0.01 0.04 -0.04 1.64 1.88 1jnjA9 LEU 65 HG -0.11 0.02 -0.02 -0.04 1.64 1.49 1jnjA9 LEU 65 HD13 -0.34 0.02 -0.04 -0.04 0.93 0.52 1jnjA9 LEU 65 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.64 1jnjA9 TYR 66 H 0.61 0.23 -0.10 -0.55 8.29 8.49 1jnjA9 TYR 66 HA 0.25 0.08 0.84 -0.75 4.56 4.98 1jnjA9 TYR 66 HB2 0.14 0.05 0.17 -0.04 3.06 3.38 1jnjA9 TYR 66 HB3 0.13 0.04 0.04 -0.04 2.98 3.15 1jnjA9 TYR 66 HD2 0.14 -0.00 0.00 -0.04 7.15 7.25 1jnjA9 TYR 66 HE2 0.14 -0.02 -0.02 -0.04 6.85 6.91 1jnjA9 TYR 67 H 0.24 0.24 -0.09 -0.55 8.29 8.14 1jnjA9 TYR 67 HA 0.17 0.23 0.93 -0.75 4.56 5.13 1jnjA9 TYR 67 HB2 0.22 0.09 -0.03 -0.04 3.06 3.30 1jnjA9 TYR 67 HB3 0.13 -0.12 -0.12 -0.04 2.98 2.83 1jnjA9 TYR 67 HD2 -0.08 -0.14 -0.33 -0.04 7.15 6.56 1jnjA9 TYR 67 HE2 -0.11 -0.07 -0.05 -0.04 6.85 6.59 1jnjA9 THR 68 H 0.31 0.51 0.39 -0.55 8.28 8.94 1jnjA9 THR 68 HA 0.12 0.17 0.92 -0.75 4.39 4.85 1jnjA9 THR 68 HB 0.11 0.07 -0.10 -0.04 4.32 4.37 1jnjA9 THR 68 HG23 0.09 -0.02 0.01 -0.04 1.22 1.26 1jnjA9 GLU 69 H -0.27 0.23 0.12 -0.55 8.60 8.12 1jnjA9 GLU 69 HA -1.09 0.23 0.69 -0.75 4.29 3.36 1jnjA9 GLU 69 HB2 -0.46 0.01 0.15 -0.04 2.09 1.75 1jnjA9 GLU 69 HB3 -1.26 0.08 0.13 -0.04 1.99 0.90 1jnjA9 GLU 69 HG2 -0.20 0.03 0.07 -0.04 2.34 2.21 1jnjA9 GLU 69 HG3 -0.28 -0.01 0.12 -0.04 2.34 2.12 1jnjA9 PHE 70 H -0.05 0.30 -0.05 -0.55 8.34 7.99 1jnjA9 PHE 70 HA -0.32 0.03 0.25 -0.75 4.62 3.84 1jnjA9 PHE 70 HB2 -1.95 0.00 -0.06 -0.04 3.15 1.10 1jnjA9 PHE 70 HB3 -0.66 0.03 0.02 -0.04 3.06 2.40 1jnjA9 PHE 70 HD2 -0.42 -0.03 -0.16 -0.04 7.28 6.63 1jnjA9 PHE 70 HE2 0.03 0.05 -0.13 -0.04 7.38 7.30 1jnjA9 PHE 70 HZ 0.11 0.03 0.03 -0.04 7.32 7.45 1jnjA9 THR 71 H -0.03 0.17 0.10 -0.55 8.28 7.97 1jnjA9 THR 71 HA -0.31 0.22 0.62 -0.75 4.39 4.17 1jnjA9 THR 71 HB 0.03 -0.02 0.12 -0.04 4.32 4.40 1jnjA9 THR 71 HG23 -0.04 -0.01 -0.36 -0.04 1.22 0.77 1jnjA9 PRO 72 HA 0.44 0.06 0.35 -0.51 4.44 4.78 1jnjA9 PRO 72 HB2 0.27 0.13 0.09 -0.04 2.28 2.74 1jnjA9 PRO 72 HB3 0.60 0.02 -0.02 -0.04 2.02 2.58 1jnjA9 PRO 72 HG2 0.13 -0.02 0.02 -0.04 2.03 2.12 1jnjA9 PRO 72 HG3 0.34 -0.03 0.03 -0.04 2.03 2.33 1jnjA9 PRO 72 HD2 -0.12 0.26 0.13 -0.04 3.68 3.91 1jnjA9 PRO 72 HD3 -0.44 0.16 -0.03 -0.04 3.65 3.30 1jnjA9 THR 73 H 0.20 0.39 0.23 -0.55 8.28 8.56 1jnjA9 THR 73 HA 0.07 0.01 0.52 -0.75 4.39 4.23 1jnjA9 THR 73 HB 0.05 0.03 0.04 -0.04 4.32 4.40 1jnjA9 THR 73 HG23 0.06 0.05 -0.01 -0.04 1.22 1.29 1jnjA9 GLU 74 H 0.06 0.16 0.24 -0.55 8.60 8.52 1jnjA9 GLU 74 HA 0.04 0.06 0.35 -0.75 4.29 3.99 1jnjA9 GLU 74 HB2 0.04 0.11 0.02 -0.04 2.09 2.21 1jnjA9 GLU 74 HB3 0.03 0.03 0.16 -0.04 1.99 2.17 1jnjA9 GLU 74 HG2 0.03 0.04 0.05 -0.04 2.34 2.41 1jnjA9 GLU 74 HG3 0.03 -0.06 -0.10 -0.04 2.34 2.17 1jnjA9 LYS 75 H 0.04 0.13 0.14 -0.55 8.42 8.18 1jnjA9 LYS 75 HA 0.04 0.16 0.50 -0.75 4.32 4.27 1jnjA9 LYS 75 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1jnjA9 LYS 75 HB3 0.02 -0.01 0.17 -0.04 1.79 1.93 1jnjA9 LYS 75 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1jnjA9 LYS 75 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1jnjA9 LYS 75 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1jnjA9 LYS 75 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1jnjA9 LYS 75 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1jnjA9 LYS 75 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1jnjA9 ASP 76 H 0.11 0.37 -0.86 -0.55 8.40 7.46 1jnjA9 ASP 76 HA 0.06 0.04 0.55 -0.75 4.63 4.53 1jnjA9 ASP 76 HB2 0.20 0.03 -0.19 -0.04 2.71 2.71 1jnjA9 ASP 76 HB3 0.39 -0.04 -0.14 -0.04 2.70 2.87 1jnjA9 GLU 77 H 0.04 0.07 -0.03 -0.55 8.60 8.13 1jnjA9 GLU 77 HA 0.14 0.14 0.65 -0.75 4.29 4.47 1jnjA9 GLU 77 HB2 0.02 0.09 -0.28 -0.04 2.09 1.88 1jnjA9 GLU 77 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 1jnjA9 GLU 77 HG2 0.03 0.03 -0.14 -0.04 2.34 2.22 1jnjA9 GLU 77 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 1jnjA9 TYR 78 H 0.57 0.13 -0.01 -0.55 8.29 8.43 1jnjA9 TYR 78 HA 0.11 0.02 0.53 -0.75 4.56 4.46 1jnjA9 TYR 78 HB2 0.24 0.02 0.04 -0.04 3.06 3.31 1jnjA9 TYR 78 HB3 0.04 0.07 -0.02 -0.04 2.98 3.02 1jnjA9 TYR 78 HD2 0.18 0.03 -0.11 -0.04 7.15 7.21 1jnjA9 TYR 78 HE2 0.17 0.05 -0.13 -0.04 6.85 6.89 1jnjA9 ALA 79 H 0.11 0.38 0.31 -0.55 8.40 8.66 1jnjA9 ALA 79 HA 0.14 -0.04 0.78 -0.75 4.34 4.47 1jnjA9 ALA 79 HB3 0.04 0.06 -0.09 -0.04 1.41 1.39 1jnjA9 CYS 80 H 0.04 0.65 0.13 -0.55 8.50 8.77 1jnjA9 CYS 80 HA -0.00 0.07 0.87 -0.75 4.58 4.76 1jnjA9 CYS 80 HB2 -0.00 0.06 0.08 -0.04 2.97 3.07 1jnjA9 CYS 80 HB3 -0.07 0.11 -0.05 -0.04 2.97 2.92 1jnjA9 ARG 81 H -0.03 0.55 0.15 -0.55 8.46 8.57 1jnjA9 ARG 81 HA -0.03 0.04 0.45 -0.75 4.34 4.04 1jnjA9 ARG 81 HB2 -0.03 0.04 0.05 -0.04 1.90 1.92 1jnjA9 ARG 81 HB3 -0.05 -0.25 0.09 -0.04 1.80 1.54 1jnjA9 ARG 81 HG2 -0.05 0.04 -0.32 -0.04 1.67 1.30 1jnjA9 ARG 81 HG3 -0.03 0.03 -0.15 -0.04 1.67 1.49 1jnjA9 ARG 81 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.09 1jnjA9 ARG 81 HD3 -0.04 -0.18 -0.20 -0.04 3.22 2.76 1jnjA9 VAL 82 H -0.05 0.31 -0.02 -0.55 8.24 7.94 1jnjA9 VAL 82 HA -0.11 0.18 0.56 -0.75 4.13 4.01 1jnjA9 VAL 82 HB -0.05 0.07 0.25 -0.04 2.12 2.34 1jnjA9 VAL 82 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.75 1jnjA9 VAL 82 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.66 1jnjA9 ASN 83 H -0.08 0.57 0.06 -0.55 8.53 8.54 1jnjA9 ASN 83 HA -0.04 0.20 0.78 -0.75 4.76 4.95 1jnjA9 ASN 83 HB2 -0.04 -0.09 -0.12 -0.04 2.88 2.59 1jnjA9 ASN 83 HB3 -0.05 -0.08 0.13 -0.04 2.79 2.75 1jnjA9 ASN 83 HD21 -0.06 -0.15 -0.12 -0.04 7.03 6.67 1jnjA9 ASN 83 HD22 -0.05 0.10 -0.18 -0.04 7.74 7.58 1jnjA9 HIS 84 H 0.00 0.17 0.05 -0.55 8.41 8.09 1jnjA9 HIS 84 HA -0.17 0.09 0.73 -0.75 4.63 4.52 1jnjA9 HIS 84 HB2 -0.35 0.02 0.06 -0.04 3.26 2.95 1jnjA9 HIS 84 HB3 -0.14 -0.03 0.09 -0.04 3.20 3.08 1jnjA9 HIS 84 HD2 -0.34 -0.00 -0.22 -0.04 6.97 6.36 1jnjA9 HIS 84 HE1 -0.09 0.16 0.00 -0.04 7.75 7.78 1jnjA9 VAL 85 H -0.90 0.45 0.22 -0.55 8.24 7.47 1jnjA9 VAL 85 HA -0.19 0.11 0.28 -0.75 4.13 3.57 1jnjA9 VAL 85 HB -0.26 0.08 0.16 -0.04 2.12 2.06 1jnjA9 VAL 85 HG13 -0.45 -0.02 0.02 -0.04 0.97 0.48 1jnjA9 VAL 85 HG23 -0.11 -0.01 -0.03 -0.04 0.95 0.76 1jnjA9 THR 86 H -0.10 0.02 -0.28 -0.55 8.28 7.38 1jnjA9 THR 86 HA -0.00 0.11 0.44 -0.75 4.39 4.19 1jnjA9 THR 86 HB 0.14 -0.01 0.05 -0.04 4.32 4.46 1jnjA9 THR 86 HG23 0.13 0.00 -0.17 -0.04 1.22 1.14 1jnjA9 LEU 87 H 0.07 0.20 -0.36 -0.55 8.37 7.72 1jnjA9 LEU 87 HA 0.01 0.00 0.72 -0.75 4.35 4.32 1jnjA9 LEU 87 HB2 0.00 -0.02 0.20 -0.04 1.64 1.78 1jnjA9 LEU 87 HB3 -0.01 0.17 0.07 -0.04 1.64 1.83 1jnjA9 LEU 87 HG -0.00 0.01 0.12 -0.04 1.64 1.73 1jnjA9 LEU 87 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 1jnjA9 LEU 87 HD23 -0.02 -0.03 0.12 -0.04 0.89 0.93 1jnjA9 SER 88 H -0.00 0.16 0.18 -0.55 8.46 8.24 1jnjA9 SER 88 HA -0.02 0.12 0.46 -0.75 4.49 4.30 1jnjA9 SER 88 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 1jnjA9 SER 88 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1jnjA9 GLN 89 H -0.01 0.03 -0.26 -0.55 8.47 7.68 1jnjA9 GLN 89 HA -0.02 0.21 0.73 -0.75 4.36 4.53 1jnjA9 GLN 89 HB2 -0.01 -0.05 -0.03 -0.04 2.15 2.02 1jnjA9 GLN 89 HB3 -0.01 0.06 -0.08 -0.04 2.02 1.94 1jnjA9 GLN 89 HG2 -0.01 -0.10 -0.10 -0.04 2.40 2.15 1jnjA9 GLN 89 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 1jnjA9 GLN 89 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1jnjA9 GLN 89 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1jnjA9 PRO 90 HA -0.03 0.14 0.50 -0.51 4.44 4.54 1jnjA9 PRO 90 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.16 1jnjA9 PRO 90 HB3 -0.03 0.03 0.01 -0.04 2.02 2.00 1jnjA9 PRO 90 HG2 -0.02 0.00 0.13 -0.04 2.03 2.11 1jnjA9 PRO 90 HG3 -0.02 0.04 0.06 -0.04 2.03 2.06 1jnjA9 PRO 90 HD2 -0.02 0.07 0.18 -0.04 3.68 3.88 1jnjA9 PRO 90 HD3 -0.02 0.21 0.13 -0.04 3.65 3.93 1jnjA9 LYS 91 H -0.03 0.62 0.40 -0.55 8.42 8.86 1jnjA9 LYS 91 HA -0.01 0.03 0.44 -0.75 4.32 4.02 1jnjA9 LYS 91 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 1jnjA9 LYS 91 HB3 -0.03 0.07 0.35 -0.04 1.79 2.15 1jnjA9 LYS 91 HG2 -0.01 -0.04 -0.16 -0.04 1.46 1.20 1jnjA9 LYS 91 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.38 1jnjA9 LYS 91 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.68 1jnjA9 LYS 91 HD3 -0.02 0.00 0.08 -0.04 1.68 1.70 1jnjA9 LYS 91 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1jnjA9 LYS 91 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1jnjA9 ILE 92 H -0.01 0.24 0.19 -0.55 8.25 8.12 1jnjA9 ILE 92 HA -0.02 0.13 0.54 -0.75 4.18 4.08 1jnjA9 ILE 92 HB -0.01 -0.02 0.15 -0.04 1.89 1.98 1jnjA9 ILE 92 HG12 -0.01 0.15 0.10 -0.04 1.49 1.69 1jnjA9 ILE 92 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.12 1jnjA9 ILE 92 HG23 -0.00 -0.01 -0.28 -0.04 0.93 0.59 1jnjA9 ILE 92 HD13 -0.02 -0.05 -0.25 -0.04 0.88 0.52 1jnjA9 VAL 93 H -0.01 0.50 0.26 -0.55 8.24 8.44 1jnjA9 VAL 93 HA 0.01 0.04 0.67 -0.75 4.13 4.10 1jnjA9 VAL 93 HB -0.00 0.03 0.17 -0.04 2.12 2.28 1jnjA9 VAL 93 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1jnjA9 VAL 93 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1jnjA9 LYS 94 H 0.02 0.19 0.16 -0.55 8.42 8.24 1jnjA9 LYS 94 HA 0.08 -0.02 0.82 -0.75 4.32 4.45 1jnjA9 LYS 94 HB2 0.05 0.12 -0.00 -0.04 1.87 1.99 1jnjA9 LYS 94 HB3 0.02 0.02 0.04 -0.04 1.79 1.84 1jnjA9 LYS 94 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 1jnjA9 LYS 94 HG3 -0.01 0.01 -0.41 -0.04 1.46 1.01 1jnjA9 LYS 94 HD2 -0.01 0.05 -0.10 -0.04 1.69 1.58 1jnjA9 LYS 94 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 1jnjA9 LYS 94 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1jnjA9 LYS 94 HE3 -0.05 -0.03 -0.10 -0.04 2.99 2.77 1jnjA9 TRP 95 H 0.26 0.43 0.27 -0.55 7.97 8.38 1jnjA9 TRP 95 HA -0.03 0.03 0.51 -0.75 4.62 4.38 1jnjA9 TRP 95 HB2 -0.05 -0.06 -0.05 -0.04 3.23 3.02 1jnjA9 TRP 95 HB3 -0.05 0.12 0.06 -0.04 3.23 3.32 1jnjA9 TRP 95 HD1 -0.03 -0.03 -0.14 -0.04 7.22 6.98 1jnjA9 TRP 95 HE1 -0.01 -0.06 -0.16 -0.04 10.20 9.93 1jnjA9 TRP 95 HE3 -0.18 -0.04 -0.05 -0.04 7.59 7.28 1jnjA9 TRP 95 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.37 1jnjA9 TRP 95 HZ3 -0.31 -0.08 -0.09 -0.04 7.13 6.61 1jnjA9 TRP 95 HH2 0.17 -0.04 -0.05 -0.04 7.19 7.23 1jnjA9 ASP 96 H -0.04 0.15 0.16 -0.55 8.40 8.12 1jnjA9 ASP 96 HA -0.29 0.09 0.57 -0.75 4.63 4.24 1jnjA9 ASP 96 HB2 -0.08 0.08 0.09 -0.04 2.71 2.75 1jnjA9 ASP 96 HB3 -0.09 0.03 0.08 -0.04 2.70 2.68 1jnjA9 ARG 97 H -0.38 0.17 0.05 -0.55 8.46 7.75 1jnjA9 ARG 97 HA -0.61 0.18 0.65 -0.75 4.34 3.81 1jnjA9 ARG 97 HB2 -1.07 0.09 -0.13 -0.04 1.90 0.74 1jnjA9 ARG 97 HB3 -0.38 0.03 0.11 -0.04 1.80 1.52 1jnjA9 ARG 97 HG2 -0.15 -0.04 0.10 -0.04 1.67 1.54 1jnjA9 ARG 97 HG3 -0.53 0.00 -0.03 -0.04 1.67 1.07 1jnjA9 ARG 97 HD2 -0.13 0.03 0.02 -0.04 3.22 3.10 1jnjA9 ARG 97 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.20 1jnjA9 ASP 98 H -0.15 0.16 -0.29 -0.55 8.40 7.57 1jnjA9 ASP 98 HA -0.05 0.16 0.73 -0.75 4.63 4.72 1jnjA9 ASP 98 HB2 -0.06 -0.04 0.06 -0.04 2.71 2.63 1jnjA9 ASP 98 HB3 -0.03 0.02 0.13 -0.04 2.70 2.77 1jnjA9 MET 99 H -0.01 0.35 -0.67 -0.55 8.47 7.60 1jnjA9 MET 99 HA 0.06 0.18 0.52 -0.75 4.52 4.53 1jnjA9 MET 99 HB2 0.18 -0.00 -0.12 -0.04 2.15 2.17 1jnjA9 MET 99 HB3 0.17 0.04 -0.01 -0.04 2.03 2.18 1jnjA9 MET 99 HG2 0.06 -0.16 -0.60 -0.04 2.63 1.89 1jnjA9 MET 99 HG3 0.24 0.01 -0.13 -0.04 2.56 2.64 1jnjA9 MET 99 HE3 0.12 -0.01 0.02 -0.04 2.10 2.18