============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 7 1.000 86.354 52.267 67.625 -99.200 -91.000 TYR 10 0.840 76.113 50.115 60.796 -99.200 -91.000 HIS 13 0.900 80.457 55.675 54.243 -99.200 -91.000 HIS 17 0.900 79.154 46.790 64.741 -99.200 -91.000 HIS 20 0.900 84.465 51.723 61.261 -99.200 -91.000 TRP 35 1.040 79.551 85.453 47.955 -99.200 -91.000 TRP6 35 1.020 78.885 85.860 50.218 -99.200 -91.000 PHE 52 1.000 83.915 90.872 54.490 -99.200 -91.000 TYR 69 0.840 84.761 57.939 65.102 -99.200 -91.000 HIS 78 0.900 81.796 56.411 61.009 -99.200 -91.000 TRP 83 1.040 83.883 62.257 74.344 -99.200 -91.000 TRP6 83 1.020 84.260 60.820 72.459 -99.200 -91.000 PHE 90 1.000 93.445 59.242 68.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8r41 MET 1 HA 0.01 -0.09 0.18 -0.75 4.52 3.87 1n8r41 MET 1 HB2 0.07 -0.01 0.10 -0.04 2.15 2.26 1n8r41 MET 1 HB3 0.08 -0.05 0.09 -0.04 2.03 2.11 1n8r41 MET 1 HG2 0.12 0.03 0.07 -0.04 2.63 2.81 1n8r41 MET 1 HG3 0.08 -0.05 -0.13 -0.04 2.56 2.43 1n8r41 MET 1 HE3 0.33 0.06 -0.09 -0.04 2.10 2.36 1n8r41 GLN 2 H 0.01 0.08 0.13 -0.55 8.47 8.14 1n8r41 GLN 2 HA -0.04 0.33 0.86 -0.75 4.36 4.75 1n8r41 GLN 2 HB2 0.01 -0.04 0.05 -0.04 2.15 2.12 1n8r41 GLN 2 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1n8r41 GLN 2 HG2 0.00 -0.05 -0.05 -0.04 2.40 2.26 1n8r41 GLN 2 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 1n8r41 GLN 2 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.88 1n8r41 GLN 2 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1n8r41 MET 3 H -0.04 0.44 0.23 -0.55 8.47 8.56 1n8r41 MET 3 HA 0.03 0.12 0.62 -0.75 4.52 4.54 1n8r41 MET 3 HB2 0.04 0.09 -0.27 -0.04 2.15 1.97 1n8r41 MET 3 HB3 -0.25 -0.06 -0.21 -0.04 2.03 1.47 1n8r41 MET 3 HG2 0.21 0.02 -0.26 -0.04 2.63 2.57 1n8r41 MET 3 HG3 0.14 0.07 -0.08 -0.04 2.56 2.65 1n8r41 MET 3 HE3 0.33 -0.00 -0.10 -0.04 2.10 2.28 1n8r41 PRO 4 HA 0.17 -0.00 0.60 -0.51 4.44 4.69 1n8r41 PRO 4 HB2 0.25 0.31 0.11 -0.04 2.28 2.91 1n8r41 PRO 4 HB3 0.13 -0.01 0.19 -0.04 2.02 2.29 1n8r41 PRO 4 HG2 0.23 0.03 -0.01 -0.04 2.03 2.24 1n8r41 PRO 4 HG3 0.05 0.02 0.07 -0.04 2.03 2.14 1n8r41 PRO 4 HD2 0.04 0.12 0.17 -0.04 3.68 3.97 1n8r41 PRO 4 HD3 0.04 0.12 0.16 -0.04 3.65 3.92 1n8r41 ARG 5 H 0.19 0.33 0.28 -0.55 8.46 8.71 1n8r41 ARG 5 HA 0.24 0.11 0.54 -0.75 4.34 4.47 1n8r41 ARG 5 HB2 0.11 -0.19 -0.01 -0.04 1.90 1.78 1n8r41 ARG 5 HB3 0.09 0.11 0.15 -0.04 1.80 2.09 1n8r41 ARG 5 HG2 -0.02 0.07 -0.01 -0.04 1.67 1.68 1n8r41 ARG 5 HG3 -0.01 -0.05 -0.15 -0.04 1.67 1.42 1n8r41 ARG 5 HD2 -0.16 -0.03 0.03 -0.04 3.22 3.01 1n8r41 ARG 5 HD3 -0.20 0.15 0.21 -0.04 3.22 3.35 1n8r41 ARG 6 H 0.16 0.11 0.06 -0.55 8.46 8.23 1n8r41 ARG 6 HA -0.00 0.41 1.05 -0.75 4.34 5.04 1n8r41 ARG 6 HB2 0.06 -0.04 0.06 -0.04 1.90 1.94 1n8r41 ARG 6 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.72 1n8r41 ARG 6 HG2 -0.03 0.06 -0.08 -0.04 1.67 1.58 1n8r41 ARG 6 HG3 0.01 -0.04 -0.36 -0.04 1.67 1.23 1n8r41 ARG 6 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 1n8r41 ARG 6 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.07 1n8r41 PHE 7 H -0.20 0.49 0.28 -0.55 8.34 8.36 1n8r41 PHE 7 HA 0.08 -0.01 0.44 -0.75 4.62 4.37 1n8r41 PHE 7 HB2 0.08 -0.01 0.09 -0.04 3.15 3.27 1n8r41 PHE 7 HB3 0.10 0.19 -0.08 -0.04 3.06 3.22 1n8r41 PHE 7 HD2 0.11 0.21 -0.50 -0.04 7.28 7.06 1n8r41 PHE 7 HE2 0.15 -0.01 -0.17 -0.04 7.38 7.30 1n8r41 PHE 7 HZ 0.36 -0.03 -0.14 -0.04 7.32 7.48 1n8r41 ASN 8 H 0.24 0.13 0.13 -0.55 8.53 8.49 1n8r41 ASN 8 HA 0.10 0.09 0.32 -0.75 4.76 4.52 1n8r41 ASN 8 HB2 0.18 0.03 0.07 -0.04 2.88 3.12 1n8r41 ASN 8 HB3 0.17 0.00 -0.09 -0.04 2.79 2.83 1n8r41 ASN 8 HD21 0.09 0.03 -0.00 -0.04 7.03 7.10 1n8r41 ASN 8 HD22 0.12 0.03 0.02 -0.04 7.74 7.87 1n8r41 THR 9 H 0.01 0.44 0.29 -0.55 8.28 8.47 1n8r41 THR 9 HA -0.23 0.04 0.42 -0.75 4.39 3.86 1n8r41 THR 9 HB 0.55 0.17 -0.31 -0.04 4.32 4.69 1n8r41 THR 9 HG23 -0.40 0.05 -0.21 -0.04 1.22 0.62 1n8r41 TYR 10 H -0.36 0.14 0.09 -0.55 8.29 7.61 1n8r41 TYR 10 HA -0.35 -0.03 0.19 -0.75 4.56 3.62 1n8r41 TYR 10 HB2 0.19 0.00 0.04 -0.04 3.06 3.25 1n8r41 TYR 10 HB3 -0.13 0.03 0.03 -0.04 2.98 2.87 1n8r41 TYR 10 HD2 0.11 -0.04 -0.22 -0.04 7.15 6.97 1n8r41 TYR 10 HE2 -0.00 0.09 -0.36 -0.04 6.85 6.54 1n8r41 CYS 11 H -0.58 0.30 0.01 -0.55 8.50 7.68 1n8r41 CYS 11 HA -0.36 0.38 1.18 -0.75 4.58 5.03 1n8r41 CYS 11 HB2 0.15 0.11 0.09 -0.04 2.97 3.28 1n8r41 CYS 11 HB3 -0.13 -0.18 0.21 -0.04 2.97 2.82 1n8r41 PRO 12 HA -0.22 0.08 0.30 -0.51 4.44 4.09 1n8r41 PRO 12 HB2 -0.31 0.07 -0.02 -0.04 2.28 1.97 1n8r41 PRO 12 HB3 -0.17 0.04 0.07 -0.04 2.02 1.92 1n8r41 PRO 12 HG2 -0.85 -0.01 0.00 -0.04 2.03 1.13 1n8r41 PRO 12 HG3 -0.39 0.07 0.03 -0.04 2.03 1.71 1n8r41 PRO 12 HD2 -0.52 0.12 0.20 -0.04 3.68 3.44 1n8r41 PRO 12 HD3 -0.66 0.23 0.08 -0.04 3.65 3.26 1n8r41 HIS 13 H -0.37 0.04 -0.34 -0.55 8.41 7.20 1n8r41 HIS 13 HA -0.03 0.18 0.60 -0.75 4.63 4.63 1n8r41 HIS 13 HB2 -0.04 -0.12 0.12 -0.04 3.26 3.19 1n8r41 HIS 13 HB3 -0.02 0.06 0.04 -0.04 3.20 3.24 1n8r41 HIS 13 HD2 0.05 0.10 -0.13 -0.04 6.97 6.94 1n8r41 HIS 13 HE1 0.05 0.00 -0.02 -0.04 7.75 7.73 1n8r41 CYS 14 H -0.00 0.01 0.04 -0.55 8.50 8.00 1n8r41 CYS 14 HA 0.00 0.08 0.33 -0.75 4.58 4.23 1n8r41 CYS 14 HB2 -0.03 -0.13 0.13 -0.04 2.97 2.90 1n8r41 CYS 14 HB3 -0.05 0.05 -0.04 -0.04 2.97 2.88 1n8r41 ASN 15 H -0.21 0.36 -0.50 -0.55 8.53 7.64 1n8r41 ASN 15 HA -0.12 -0.04 0.16 -0.75 4.76 4.01 1n8r41 ASN 15 HB2 0.02 0.15 -0.32 -0.04 2.88 2.68 1n8r41 ASN 15 HB3 0.04 0.17 0.14 -0.04 2.79 3.10 1n8r41 ASN 15 HD21 0.14 -0.05 0.04 -0.04 7.03 7.11 1n8r41 ASN 15 HD22 0.20 -0.01 0.22 -0.04 7.74 8.11 1n8r41 GLU 16 H -0.30 0.22 -0.00 -0.55 8.60 7.96 1n8r41 GLU 16 HA 0.33 0.05 0.41 -0.75 4.29 4.32 1n8r41 GLU 16 HB2 0.11 -0.03 0.03 -0.04 2.09 2.15 1n8r41 GLU 16 HB3 0.09 0.25 -0.16 -0.04 1.99 2.13 1n8r41 GLU 16 HG2 -0.01 -0.11 -0.40 -0.04 2.34 1.78 1n8r41 GLU 16 HG3 0.03 -0.01 -0.37 -0.04 2.34 1.95 1n8r41 HIS 17 H 0.35 0.17 0.08 -0.55 8.41 8.46 1n8r41 HIS 17 HA 0.11 0.16 0.40 -0.75 4.63 4.56 1n8r41 HIS 17 HB2 0.10 0.02 0.10 -0.04 3.26 3.44 1n8r41 HIS 17 HB3 0.09 0.02 -0.12 -0.04 3.20 3.15 1n8r41 HIS 17 HD2 0.42 -0.09 -0.15 -0.04 6.97 7.11 1n8r41 HIS 17 HE1 0.07 0.07 -0.03 -0.04 7.75 7.82 1n8r41 GLN 18 H 0.07 0.61 0.36 -0.55 8.47 8.96 1n8r41 GLN 18 HA 0.05 0.11 0.60 -0.75 4.36 4.37 1n8r41 GLN 18 HB2 -0.03 0.01 -0.02 -0.04 2.15 2.06 1n8r41 GLN 18 HB3 -0.07 -0.05 0.04 -0.04 2.02 1.91 1n8r41 GLN 18 HG2 0.01 0.00 0.07 -0.04 2.40 2.44 1n8r41 GLN 18 HG3 0.03 0.20 -0.33 -0.04 2.39 2.25 1n8r41 GLN 18 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.84 1n8r41 GLN 18 HE22 0.01 0.07 -0.17 -0.04 7.69 7.56 1n8r41 GLU 19 H -0.00 0.14 0.12 -0.55 8.60 8.32 1n8r41 GLU 19 HA 0.01 0.07 0.30 -0.75 4.29 3.91 1n8r41 GLU 19 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1n8r41 GLU 19 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.02 1n8r41 GLU 19 HG2 -0.05 0.10 -0.30 -0.04 2.34 2.06 1n8r41 GLU 19 HG3 0.00 -0.06 -0.09 -0.04 2.34 2.14 1n8r41 HIS 20 H -0.12 0.60 0.34 -0.55 8.41 8.69 1n8r41 HIS 20 HA -0.10 0.21 0.97 -0.75 4.63 4.96 1n8r41 HIS 20 HB2 -0.51 0.11 0.09 -0.04 3.26 2.92 1n8r41 HIS 20 HB3 -0.12 -0.04 -0.14 -0.04 3.20 2.86 1n8r41 HIS 20 HD2 0.26 -0.02 -0.54 -0.04 6.97 6.63 1n8r41 HIS 20 HE1 -0.15 -0.04 -0.20 -0.04 7.75 7.31 1n8r41 GLU 21 H -0.05 0.60 0.30 -0.55 8.60 8.90 1n8r41 GLU 21 HA -0.06 0.30 1.10 -0.75 4.29 4.87 1n8r41 GLU 21 HB2 -0.06 -0.06 -0.03 -0.04 2.09 1.90 1n8r41 GLU 21 HB3 -0.07 -0.06 0.11 -0.04 1.99 1.93 1n8r41 GLU 21 HG2 -0.08 0.22 -0.01 -0.04 2.34 2.43 1n8r41 GLU 21 HG3 -0.06 -0.06 -0.05 -0.04 2.34 2.14 1n8r41 VAL 22 H 0.01 0.81 0.34 -0.55 8.24 8.86 1n8r41 VAL 22 HA -0.17 0.24 0.89 -0.75 4.13 4.33 1n8r41 VAL 22 HB 0.33 0.06 0.12 -0.04 2.12 2.59 1n8r41 VAL 22 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.86 1n8r41 VAL 22 HG23 0.41 -0.00 -0.12 -0.04 0.95 1.20 1n8r41 GLU 23 H -0.21 0.42 0.37 -0.55 8.60 8.64 1n8r41 GLU 23 HA -0.45 0.13 0.82 -0.75 4.29 4.04 1n8r41 GLU 23 HB2 -0.19 0.04 -0.10 -0.04 2.09 1.80 1n8r41 GLU 23 HB3 -0.14 -0.02 0.01 -0.04 1.99 1.80 1n8r41 GLU 23 HG2 -0.11 0.23 -0.34 -0.04 2.34 2.07 1n8r41 GLU 23 HG3 -0.16 -0.05 0.07 -0.04 2.34 2.16 1n8r41 LYS 24 H -0.15 0.14 0.14 -0.55 8.42 8.00 1n8r41 LYS 24 HA 0.00 0.17 0.68 -0.75 4.32 4.42 1n8r41 LYS 24 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1n8r41 LYS 24 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 1n8r41 LYS 24 HG2 0.14 0.03 -0.00 -0.04 1.46 1.58 1n8r41 LYS 24 HG3 0.40 -0.05 0.01 -0.04 1.46 1.77 1n8r41 LYS 24 HD2 0.15 -0.03 0.05 -0.04 1.69 1.81 1n8r41 LYS 24 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1n8r41 LYS 24 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1n8r41 LYS 24 HE3 0.20 0.07 0.05 -0.04 2.99 3.26 1n8r41 VAL 25 H -0.03 0.44 0.20 -0.55 8.24 8.29 1n8r41 VAL 25 HA -0.03 -0.00 0.35 -0.75 4.13 3.69 1n8r41 VAL 25 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 1n8r41 VAL 25 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1n8r41 VAL 25 HG23 -0.02 -0.01 -0.26 -0.04 0.95 0.61 1n8r41 ARG 26 H -0.03 0.13 0.21 -0.55 8.46 8.22 1n8r41 ARG 26 HA -0.02 0.03 0.54 -0.75 4.34 4.14 1n8r41 ARG 26 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.92 1n8r41 ARG 26 HB3 -0.02 0.05 0.04 -0.04 1.80 1.83 1n8r41 ARG 26 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.62 1n8r41 ARG 26 HG3 -0.04 0.14 0.09 -0.04 1.67 1.82 1n8r41 ARG 26 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 1n8r41 ARG 26 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.18 1n8r41 SER 27 H -0.01 0.08 0.14 -0.55 8.46 8.13 1n8r41 SER 27 HA -0.00 0.02 0.38 -0.75 4.49 4.14 1n8r41 SER 27 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 1n8r41 SER 27 HB3 -0.00 0.05 0.02 -0.04 3.93 3.95 1n8r41 GLY 28 H 0.00 0.09 0.16 -0.55 8.43 8.13 1n8r41 GLY 28 HA2 -0.00 0.15 0.78 -0.51 4.01 4.43 1n8r41 GLY 28 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 1n8r41 ARG 29 H -0.00 0.14 0.12 -0.55 8.46 8.16 1n8r41 ARG 29 HA -0.00 0.08 0.53 -0.75 4.34 4.20 1n8r41 ARG 29 HB2 -0.00 0.01 0.09 -0.04 1.90 1.95 1n8r41 ARG 29 HB3 -0.00 0.00 0.03 -0.04 1.80 1.79 1n8r41 ARG 29 HG2 -0.00 0.14 -0.02 -0.04 1.67 1.74 1n8r41 ARG 29 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1n8r41 ARG 29 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1n8r41 ARG 29 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 1n8r41 GLN 30 H 0.00 0.13 0.17 -0.55 8.47 8.22 1n8r41 GLN 30 HA 0.01 0.06 0.59 -0.75 4.36 4.26 1n8r41 GLN 30 HB2 -0.00 0.07 0.11 -0.04 2.15 2.29 1n8r41 GLN 30 HB3 0.00 -0.19 0.07 -0.04 2.02 1.86 1n8r41 GLN 30 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 1n8r41 GLN 30 HG3 0.00 0.08 0.08 -0.04 2.39 2.52 1n8r41 GLN 30 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1n8r41 GLN 30 HE22 0.01 0.05 0.02 -0.04 7.69 7.74 1n8r41 THR 31 H 0.01 0.04 0.22 -0.55 8.28 8.00 1n8r41 THR 31 HA -0.00 0.23 0.59 -0.75 4.39 4.46 1n8r41 THR 31 HB 0.00 0.08 0.06 -0.04 4.32 4.43 1n8r41 THR 31 HG23 0.01 0.04 0.03 -0.04 1.22 1.25 1n8r41 GLY 32 H -0.00 -0.04 0.06 -0.55 8.43 7.90 1n8r41 GLY 32 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.76 1n8r41 GLY 32 HA3 -0.02 0.22 0.44 -0.51 4.01 4.15 1n8r41 MET 33 H -0.00 -0.12 -0.13 -0.55 8.47 7.67 1n8r41 MET 33 HA -0.02 0.27 0.75 -0.75 4.52 4.77 1n8r41 MET 33 HB2 0.01 -0.09 -0.06 -0.04 2.15 1.97 1n8r41 MET 33 HB3 0.01 0.01 0.06 -0.04 2.03 2.07 1n8r41 MET 33 HG2 -0.00 0.03 -0.01 -0.04 2.63 2.61 1n8r41 MET 33 HG3 -0.01 0.14 -0.26 -0.04 2.56 2.39 1n8r41 MET 33 HE3 0.00 0.02 -0.01 -0.04 2.10 2.08 1n8r41 LYS 34 H 0.01 -0.10 0.06 -0.55 8.42 7.83 1n8r41 LYS 34 HA 0.07 0.18 0.45 -0.75 4.32 4.27 1n8r41 LYS 34 HB2 0.03 -0.04 0.11 -0.04 1.87 1.94 1n8r41 LYS 34 HB3 0.10 -0.07 0.17 -0.04 1.79 1.94 1n8r41 LYS 34 HG2 0.05 0.06 0.08 -0.04 1.46 1.61 1n8r41 LYS 34 HG3 0.07 0.10 0.09 -0.04 1.46 1.68 1n8r41 LYS 34 HD2 0.04 0.03 -0.06 -0.04 1.69 1.65 1n8r41 LYS 34 HD3 0.02 -0.21 0.13 -0.04 1.68 1.57 1n8r41 LYS 34 HE2 0.02 0.02 0.03 -0.04 2.99 3.03 1n8r41 LYS 34 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 1n8r41 TRP 35 H 0.26 0.19 0.18 -0.55 7.97 8.06 1n8r41 TRP 35 HA 0.02 0.17 0.45 -0.75 4.62 4.50 1n8r41 TRP 35 HB2 0.02 0.08 0.13 -0.04 3.23 3.42 1n8r41 TRP 35 HB3 0.03 -0.03 0.13 -0.04 3.23 3.31 1n8r41 TRP 35 HD1 0.02 0.04 0.03 -0.04 7.22 7.28 1n8r41 TRP 35 HE1 0.04 0.05 -0.02 -0.04 10.20 10.23 1n8r41 TRP 35 HE3 0.04 -0.06 -0.09 -0.04 7.59 7.44 1n8r41 TRP 35 HZ2 0.05 0.05 -0.03 -0.04 7.44 7.47 1n8r41 TRP 35 HZ3 0.03 0.02 -0.04 -0.04 7.13 7.09 1n8r41 TRP 35 HH2 0.03 0.03 -0.03 -0.04 7.19 7.18 1n8r41 ILE 36 H 0.05 0.06 -0.14 -0.55 8.25 7.67 1n8r41 ILE 36 HA -0.86 0.14 0.35 -0.75 4.18 3.05 1n8r41 ILE 36 HB 0.10 0.00 0.07 -0.04 1.89 2.02 1n8r41 ILE 36 HG12 0.06 0.04 -0.02 -0.04 1.49 1.53 1n8r41 ILE 36 HG13 0.08 0.03 -0.04 -0.04 1.21 1.24 1n8r41 ILE 36 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1n8r41 ILE 36 HD13 -0.11 0.01 0.02 -0.04 0.88 0.76 1n8r41 ASP 37 H -0.13 0.01 -0.56 -0.55 8.40 7.18 1n8r41 ASP 37 HA -0.14 0.09 0.31 -0.75 4.63 4.14 1n8r41 ASP 37 HB2 -0.07 0.31 -0.21 -0.04 2.71 2.70 1n8r41 ASP 37 HB3 -0.08 0.26 -0.18 -0.04 2.70 2.66 1n8r41 ARG 38 H -0.20 0.33 -0.16 -0.55 8.46 7.87 1n8r41 ARG 38 HA -0.15 0.10 0.48 -0.75 4.34 4.02 1n8r41 ARG 38 HB2 -0.14 0.04 0.04 -0.04 1.90 1.79 1n8r41 ARG 38 HB3 -0.07 0.01 0.09 -0.04 1.80 1.78 1n8r41 ARG 38 HG2 -0.06 -0.00 -0.03 -0.04 1.67 1.55 1n8r41 ARG 38 HG3 -0.06 0.08 0.02 -0.04 1.67 1.67 1n8r41 ARG 38 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1n8r41 ARG 38 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1n8r41 GLN 39 H -0.57 0.43 -0.27 -0.55 8.47 7.51 1n8r41 GLN 39 HA -0.21 0.03 0.37 -0.75 4.36 3.80 1n8r41 GLN 39 HB2 -1.02 0.00 0.08 -0.04 2.15 1.17 1n8r41 GLN 39 HB3 -0.65 0.05 0.12 -0.04 2.02 1.50 1n8r41 GLN 39 HG2 0.37 0.02 -0.23 -0.04 2.40 2.52 1n8r41 GLN 39 HG3 0.08 -0.01 0.03 -0.04 2.39 2.45 1n8r41 GLN 39 HE21 0.43 -0.02 -0.02 -0.04 6.97 7.32 1n8r41 GLN 39 HE22 0.29 0.02 -0.01 -0.04 7.69 7.95 1n8r41 ARG 40 H -0.45 0.38 -0.27 -0.55 8.46 7.57 1n8r41 ARG 40 HA -2.76 0.01 0.38 -0.75 4.34 1.21 1n8r41 ARG 40 HB2 -0.68 0.01 0.12 -0.04 1.90 1.30 1n8r41 ARG 40 HB3 -0.47 0.10 0.11 -0.04 1.80 1.50 1n8r41 ARG 40 HG2 -0.59 0.04 -0.13 -0.04 1.67 0.96 1n8r41 ARG 40 HG3 -1.30 -0.05 0.06 -0.04 1.67 0.33 1n8r41 ARG 40 HD2 -0.10 -0.06 0.00 -0.04 3.22 3.02 1n8r41 ARG 40 HD3 -0.19 -0.00 -0.02 -0.04 3.22 2.97 1n8r41 GLU 41 H -0.32 0.30 -0.20 -0.55 8.60 7.83 1n8r41 GLU 41 HA -0.20 0.04 0.43 -0.75 4.29 3.81 1n8r41 GLU 41 HB2 -0.15 0.04 0.23 -0.04 2.09 2.17 1n8r41 GLU 41 HB3 -0.11 -0.02 0.05 -0.04 1.99 1.87 1n8r41 GLU 41 HG2 -0.12 -0.03 0.05 -0.04 2.34 2.20 1n8r41 GLU 41 HG3 -0.17 0.12 0.11 -0.04 2.34 2.36 1n8r41 ARG 42 H -0.17 0.64 -0.01 -0.55 8.46 8.37 1n8r41 ARG 42 HA -0.06 -0.01 0.33 -0.75 4.34 3.84 1n8r41 ARG 42 HB2 -0.09 0.26 0.19 -0.04 1.90 2.21 1n8r41 ARG 42 HB3 -0.03 -0.01 -0.02 -0.04 1.80 1.71 1n8r41 ARG 42 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 1n8r41 ARG 42 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.59 1n8r41 ARG 42 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 1n8r41 ARG 42 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 1n8r41 ASN 43 H -0.11 0.73 -0.04 -0.55 8.53 8.56 1n8r41 ASN 43 HA 0.03 0.05 0.58 -0.75 4.76 4.66 1n8r41 ASN 43 HB2 0.26 0.14 0.09 -0.04 2.88 3.33 1n8r41 ASN 43 HB3 0.20 -0.10 0.06 -0.04 2.79 2.91 1n8r41 ASN 43 HD21 0.16 -0.06 -0.00 -0.04 7.03 7.09 1n8r41 ASN 43 HD22 0.20 -0.05 -0.00 -0.04 7.74 7.85 1n8r41 SER 44 H -0.15 0.39 -0.29 -0.55 8.46 7.86 1n8r41 SER 44 HA 0.01 -0.02 0.69 -0.75 4.49 4.42 1n8r41 SER 44 HB2 -0.16 0.17 0.22 -0.04 3.95 4.13 1n8r41 SER 44 HB3 -0.07 -0.06 0.01 -0.04 3.93 3.77 1n8r41 GLY 45 H 0.01 0.18 0.10 -0.55 8.43 8.17 1n8r41 GLY 45 HA2 -0.01 0.11 0.62 -0.51 4.01 4.22 1n8r41 GLY 45 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.79 1n8r41 ILE 46 H 0.00 0.06 0.13 -0.55 8.25 7.89 1n8r41 ILE 46 HA 0.00 0.02 0.49 -0.75 4.18 3.94 1n8r41 ILE 46 HB 0.00 -0.01 0.12 -0.04 1.89 1.97 1n8r41 ILE 46 HG12 -0.00 -0.00 0.05 -0.04 1.49 1.49 1n8r41 ILE 46 HG13 -0.00 -0.01 0.07 -0.04 1.21 1.23 1n8r41 ILE 46 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1n8r41 ILE 46 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 1n8r41 GLY 47 H 0.00 0.02 0.17 -0.55 8.43 8.08 1n8r41 GLY 47 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 1n8r41 GLY 47 HA3 0.01 0.07 0.58 -0.51 4.01 4.16 1n8r41 ASN 48 H 0.01 0.02 0.13 -0.55 8.53 8.14 1n8r41 ASN 48 HA 0.02 0.04 0.32 -0.75 4.76 4.38 1n8r41 ASN 48 HB2 0.01 0.02 0.15 -0.04 2.88 3.02 1n8r41 ASN 48 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 1n8r41 ASN 48 HD21 0.01 0.10 0.02 -0.04 7.03 7.13 1n8r41 ASN 48 HD22 0.01 0.05 0.06 -0.04 7.74 7.82 1n8r41 ASP 49 H 0.04 0.12 0.08 -0.55 8.40 8.10 1n8r41 ASP 49 HA 0.08 0.30 0.78 -0.75 4.63 5.03 1n8r41 ASP 49 HB2 0.09 0.01 -0.12 -0.04 2.71 2.65 1n8r41 ASP 49 HB3 0.19 -0.07 0.07 -0.04 2.70 2.86 1n8r41 GLY 50 H 0.03 0.09 -0.24 -0.55 8.43 7.77 1n8r41 GLY 50 HA2 0.00 0.06 0.27 -0.51 4.01 3.84 1n8r41 GLY 50 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 1n8r41 LYS 51 H -0.11 0.15 0.21 -0.55 8.42 8.12 1n8r41 LYS 51 HA -0.09 0.05 0.34 -0.75 4.32 3.87 1n8r41 LYS 51 HB2 -0.26 0.02 0.03 -0.04 1.87 1.62 1n8r41 LYS 51 HB3 -0.20 -0.00 0.14 -0.04 1.79 1.69 1n8r41 LYS 51 HG2 -0.55 0.04 0.12 -0.04 1.46 1.03 1n8r41 LYS 51 HG3 -1.29 0.04 0.02 -0.04 1.46 0.19 1n8r41 LYS 51 HD2 -0.34 -0.01 0.01 -0.04 1.69 1.31 1n8r41 LYS 51 HD3 -1.07 0.02 -0.02 -0.04 1.68 0.57 1n8r41 LYS 51 HE2 -0.60 0.02 -0.07 -0.04 2.99 2.30 1n8r41 LYS 51 HE3 -0.28 -0.00 -0.03 -0.04 2.99 2.63 1n8r41 PHE 52 H -0.17 0.29 -0.05 -0.55 8.34 7.85 1n8r41 PHE 52 HA -0.03 0.04 0.37 -0.75 4.62 4.24 1n8r41 PHE 52 HB2 -0.03 0.16 0.06 -0.04 3.15 3.30 1n8r41 PHE 52 HB3 -0.04 0.02 0.09 -0.04 3.06 3.09 1n8r41 PHE 52 HD2 -0.05 0.07 -0.00 -0.04 7.28 7.26 1n8r41 PHE 52 HE2 -0.11 0.01 -0.08 -0.04 7.38 7.16 1n8r41 PHE 52 HZ -0.27 -0.08 -0.21 -0.04 7.32 6.73 1n8r41 SER 53 H 0.06 0.41 -0.90 -0.55 8.46 7.48 1n8r41 SER 53 HA 0.05 0.12 0.53 -0.75 4.49 4.44 1n8r41 SER 53 HB2 0.03 0.33 -0.01 -0.04 3.95 4.26 1n8r41 SER 53 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1n8r41 LYS 54 H 0.03 0.37 -0.31 -0.55 8.42 7.95 1n8r41 LYS 54 HA 0.01 0.04 0.52 -0.75 4.32 4.13 1n8r41 LYS 54 HB2 -0.01 0.17 0.12 -0.04 1.87 2.11 1n8r41 LYS 54 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.70 1n8r41 LYS 54 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1n8r41 LYS 54 HG3 -0.02 0.01 0.04 -0.04 1.46 1.46 1n8r41 LYS 54 HD2 -0.05 -0.03 0.06 -0.04 1.69 1.63 1n8r41 LYS 54 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 1n8r41 LYS 54 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 1n8r41 LYS 54 HE3 -0.04 -0.08 -0.04 -0.04 2.99 2.79 1n8r41 VAL 55 H 0.01 0.15 0.12 -0.55 8.24 7.97 1n8r41 VAL 55 HA 0.01 0.21 0.88 -0.75 4.13 4.48 1n8r41 VAL 55 HB 0.01 0.02 -0.00 -0.04 2.12 2.10 1n8r41 VAL 55 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1n8r41 VAL 55 HG23 0.00 0.00 -0.03 -0.04 0.95 0.89 1n8r41 PRO 56 HA 0.01 -0.13 0.36 -0.51 4.44 4.17 1n8r41 PRO 56 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1n8r41 PRO 56 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 1n8r41 PRO 56 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1n8r41 PRO 56 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 1n8r41 PRO 56 HD2 0.01 0.12 0.11 -0.04 3.68 3.88 1n8r41 PRO 56 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 1n8r41 GLY 57 H 0.00 0.02 0.09 -0.55 8.43 8.00 1n8r41 GLY 57 HA2 0.00 0.07 0.39 -0.51 4.01 3.96 1n8r41 GLY 57 HA3 0.00 -0.06 0.37 -0.51 4.01 3.81 1n8r41 GLY 58 H 0.00 0.18 0.08 -0.55 8.43 8.14 1n8r41 GLY 58 HA2 0.00 0.09 0.26 -0.51 4.01 3.85 1n8r41 GLY 58 HA3 0.00 0.09 0.54 -0.51 4.01 4.13 1n8r41 ASP 59 H -0.00 0.24 0.13 -0.55 8.40 8.22 1n8r41 ASP 59 HA -0.00 0.14 0.90 -0.75 4.63 4.91 1n8r41 ASP 59 HB2 -0.00 -0.03 -0.03 -0.04 2.71 2.61 1n8r41 ASP 59 HB3 -0.00 0.15 -0.11 -0.04 2.70 2.70 1n8r41 LYS 60 H -0.00 0.16 0.09 -0.55 8.42 8.11 1n8r41 LYS 60 HA 0.00 0.13 0.62 -0.75 4.32 4.31 1n8r41 LYS 60 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.86 1n8r41 LYS 60 HB3 -0.00 0.10 0.00 -0.04 1.79 1.85 1n8r41 LYS 60 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1n8r41 LYS 60 HG3 0.00 -0.07 0.04 -0.04 1.46 1.38 1n8r41 LYS 60 HD2 0.00 0.05 0.10 -0.04 1.69 1.80 1n8r41 LYS 60 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1n8r41 LYS 60 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1n8r41 LYS 60 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1n8r41 PRO 61 HA -0.00 0.06 0.32 -0.51 4.44 4.31 1n8r41 PRO 61 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 1n8r41 PRO 61 HB3 0.00 0.03 0.12 -0.04 2.02 2.12 1n8r41 PRO 61 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1n8r41 PRO 61 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1n8r41 PRO 61 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 1n8r41 PRO 61 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 1n8r41 THR 62 H -0.00 0.08 -0.38 -0.55 8.28 7.43 1n8r41 THR 62 HA -0.01 0.22 0.73 -0.75 4.39 4.58 1n8r41 THR 62 HB 0.00 -0.07 -0.10 -0.04 4.32 4.10 1n8r41 THR 62 HG23 -0.02 0.04 -0.31 -0.04 1.22 0.89 1n8r41 LYS 63 H -0.03 0.24 0.07 -0.55 8.42 8.15 1n8r41 LYS 63 HA -0.03 0.08 0.76 -0.75 4.32 4.38 1n8r41 LYS 63 HB2 -0.06 0.08 0.03 -0.04 1.87 1.89 1n8r41 LYS 63 HB3 -0.05 0.01 0.09 -0.04 1.79 1.80 1n8r41 LYS 63 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1n8r41 LYS 63 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 1n8r41 LYS 63 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 1n8r41 LYS 63 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.53 1n8r41 LYS 63 HE2 -0.01 0.14 -0.05 -0.04 2.99 3.03 1n8r41 LYS 63 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1n8r41 LYS 64 H -0.05 0.10 0.06 -0.55 8.42 7.97 1n8r41 LYS 64 HA -0.12 0.06 0.05 -0.75 4.32 3.56 1n8r41 LYS 64 HB2 -0.04 0.00 -0.04 -0.04 1.87 1.75 1n8r41 LYS 64 HB3 -0.06 0.00 -0.23 -0.04 1.79 1.46 1n8r41 LYS 64 HG2 0.02 -0.10 -0.24 -0.04 1.46 1.10 1n8r41 LYS 64 HG3 -0.00 0.00 -0.12 -0.04 1.46 1.30 1n8r41 LYS 64 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1n8r41 LYS 64 HD3 0.03 0.07 -0.08 -0.04 1.68 1.66 1n8r41 LYS 64 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1n8r41 LYS 64 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1n8r41 THR 65 H -0.42 0.08 0.13 -0.55 8.28 7.52 1n8r41 THR 65 HA -0.37 0.10 0.49 -0.75 4.39 3.86 1n8r41 THR 65 HB -1.18 -0.45 0.32 -0.04 4.32 2.97 1n8r41 THR 65 HG23 -0.61 0.01 -0.14 -0.04 1.22 0.43 1n8r41 ASP 66 H -0.15 0.22 0.10 -0.55 8.40 8.03 1n8r41 ASP 66 HA -0.04 0.13 0.76 -0.75 4.63 4.72 1n8r41 ASP 66 HB2 -0.05 0.04 0.01 -0.04 2.71 2.67 1n8r41 ASP 66 HB3 -0.05 0.01 0.22 -0.04 2.70 2.84 1n8r41 LEU 67 H -0.01 0.21 -0.01 -0.55 8.37 8.02 1n8r41 LEU 67 HA -0.07 0.22 1.09 -0.75 4.35 4.83 1n8r41 LEU 67 HB2 -0.16 -0.00 -0.10 -0.04 1.64 1.34 1n8r41 LEU 67 HB3 -0.31 0.00 0.02 -0.04 1.64 1.30 1n8r41 LEU 67 HG -0.14 -0.15 -0.35 -0.04 1.64 0.96 1n8r41 LEU 67 HD13 0.04 0.02 -0.15 -0.04 0.93 0.79 1n8r41 LEU 67 HD23 0.11 0.04 -0.26 -0.04 0.89 0.73 1n8r41 LYS 68 H -0.25 0.44 0.29 -0.55 8.42 8.35 1n8r41 LYS 68 HA -0.07 0.15 0.79 -0.75 4.32 4.44 1n8r41 LYS 68 HB2 -0.11 0.02 0.08 -0.04 1.87 1.83 1n8r41 LYS 68 HB3 -0.05 -0.02 -0.07 -0.04 1.79 1.60 1n8r41 LYS 68 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.33 1n8r41 LYS 68 HG3 -0.05 -0.03 -0.29 -0.04 1.46 1.05 1n8r41 LYS 68 HD2 -0.05 0.01 -0.11 -0.04 1.69 1.50 1n8r41 LYS 68 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.52 1n8r41 LYS 68 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1n8r41 LYS 68 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.83 1n8r41 TYR 69 H -0.00 0.59 0.22 -0.55 8.29 8.54 1n8r41 TYR 69 HA 0.02 0.19 0.77 -0.75 4.56 4.79 1n8r41 TYR 69 HB2 -0.91 0.01 0.16 -0.04 3.06 2.28 1n8r41 TYR 69 HB3 0.07 0.01 -0.04 -0.04 2.98 2.98 1n8r41 TYR 69 HD2 -0.05 0.14 -0.07 -0.04 7.15 7.13 1n8r41 TYR 69 HE2 0.24 -0.00 -0.14 -0.04 6.85 6.90 1n8r41 ARG 70 H 0.03 0.66 0.17 -0.55 8.46 8.78 1n8r41 ARG 70 HA 0.08 0.07 0.68 -0.75 4.34 4.42 1n8r41 ARG 70 HB2 -0.04 0.08 0.13 -0.04 1.90 2.03 1n8r41 ARG 70 HB3 -0.03 0.07 -0.10 -0.04 1.80 1.70 1n8r41 ARG 70 HG2 0.00 -0.08 -0.19 -0.04 1.67 1.36 1n8r41 ARG 70 HG3 -0.04 0.07 -0.20 -0.04 1.67 1.46 1n8r41 ARG 70 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.08 1n8r41 ARG 70 HD3 -0.04 0.05 -0.05 -0.04 3.22 3.14 1n8r41 CYS 71 H -0.02 0.42 -0.11 -0.55 8.50 8.25 1n8r41 CYS 71 HA -0.80 0.19 0.68 -0.75 4.58 3.90 1n8r41 CYS 71 HB2 -0.26 0.13 0.12 -0.04 2.97 2.92 1n8r41 CYS 71 HB3 -0.13 -0.22 0.15 -0.04 2.97 2.73 1n8r41 GLY 72 H -0.27 0.69 0.32 -0.55 8.43 8.62 1n8r41 GLY 72 HA2 -0.09 0.09 0.36 -0.51 4.01 3.87 1n8r41 GLY 72 HA3 -0.10 0.10 0.36 -0.51 4.01 3.85 1n8r41 GLU 73 H -0.11 -0.08 -0.15 -0.55 8.60 7.71 1n8r41 GLU 73 HA -0.04 0.34 1.05 -0.75 4.29 4.88 1n8r41 GLU 73 HB2 -0.04 0.01 -0.03 -0.04 2.09 1.99 1n8r41 GLU 73 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.89 1n8r41 GLU 73 HG2 -0.03 0.03 -0.21 -0.04 2.34 2.09 1n8r41 GLU 73 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1n8r41 CYS 74 H -0.07 -0.07 0.05 -0.55 8.50 7.87 1n8r41 CYS 74 HA -0.03 0.21 0.61 -0.75 4.58 4.61 1n8r41 CYS 74 HB2 -0.02 0.10 0.10 -0.04 2.97 3.10 1n8r41 CYS 74 HB3 -0.03 -0.07 0.14 -0.04 2.97 2.97 1n8r41 GLY 75 H -0.07 0.08 -0.21 -0.55 8.43 7.68 1n8r41 GLY 75 HA2 -0.05 0.19 0.24 -0.51 4.01 3.88 1n8r41 GLY 75 HA3 -0.05 0.13 0.43 -0.51 4.01 4.01 1n8r41 LYS 76 H -0.05 -0.10 -0.39 -0.55 8.42 7.32 1n8r41 LYS 76 HA -0.07 0.19 0.77 -0.75 4.32 4.45 1n8r41 LYS 76 HB2 -0.14 -0.16 0.09 -0.04 1.87 1.62 1n8r41 LYS 76 HB3 -0.54 0.11 -0.00 -0.04 1.79 1.32 1n8r41 LYS 76 HG2 -0.18 0.05 -0.03 -0.04 1.46 1.26 1n8r41 LYS 76 HG3 -0.11 0.10 -0.12 -0.04 1.46 1.29 1n8r41 LYS 76 HD2 -0.15 -0.10 -0.01 -0.04 1.69 1.40 1n8r41 LYS 76 HD3 -0.47 0.02 -0.01 -0.04 1.68 1.18 1n8r41 LYS 76 HE2 -0.11 0.02 -0.01 -0.04 2.99 2.85 1n8r41 LYS 76 HE3 -0.07 0.04 -0.00 -0.04 2.99 2.91 1n8r41 ALA 77 H 0.02 0.17 0.21 -0.55 8.40 8.25 1n8r41 ALA 77 HA 0.21 0.34 0.98 -0.75 4.34 5.11 1n8r41 ALA 77 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.35 1n8r41 HIS 78 H 0.15 0.57 0.38 -0.55 8.41 8.96 1n8r41 HIS 78 HA 0.18 0.10 0.73 -0.75 4.63 4.89 1n8r41 HIS 78 HB2 0.05 0.02 0.11 -0.04 3.26 3.40 1n8r41 HIS 78 HB3 0.11 -0.03 -0.12 -0.04 3.20 3.11 1n8r41 HIS 78 HD2 -0.02 0.15 -0.19 -0.04 6.97 6.86 1n8r41 HIS 78 HE1 -0.25 -0.01 -0.07 -0.04 7.75 7.37 1n8r41 LEU 79 H 0.15 0.13 0.18 -0.55 8.37 8.29 1n8r41 LEU 79 HA 0.13 0.19 0.84 -0.75 4.35 4.75 1n8r41 LEU 79 HB2 0.09 -0.03 0.07 -0.04 1.64 1.73 1n8r41 LEU 79 HB3 0.09 0.08 0.09 -0.04 1.64 1.85 1n8r41 LEU 79 HG 0.08 -0.08 -0.03 -0.04 1.64 1.56 1n8r41 LEU 79 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.94 1n8r41 LEU 79 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1n8r41 ARG 80 H 0.22 0.27 0.16 -0.55 8.46 8.56 1n8r41 ARG 80 HA 0.09 0.15 0.83 -0.75 4.34 4.66 1n8r41 ARG 80 HB2 0.11 -0.00 -0.06 -0.04 1.90 1.90 1n8r41 ARG 80 HB3 0.05 0.04 0.05 -0.04 1.80 1.90 1n8r41 ARG 80 HG2 0.01 0.04 -0.06 -0.04 1.67 1.62 1n8r41 ARG 80 HG3 -0.39 -0.04 -0.42 -0.04 1.67 0.78 1n8r41 ARG 80 HD2 -1.04 0.00 -0.10 -0.04 3.22 2.04 1n8r41 ARG 80 HD3 -0.16 0.01 -0.04 -0.04 3.22 2.98 1n8r41 GLU 81 H 0.10 0.09 0.12 -0.55 8.60 8.37 1n8r41 GLU 81 HA 0.10 0.01 0.43 -0.75 4.29 4.07 1n8r41 GLU 81 HB2 0.10 -0.05 0.16 -0.04 2.09 2.26 1n8r41 GLU 81 HB3 0.14 0.11 -0.02 -0.04 1.99 2.19 1n8r41 GLU 81 HG2 0.07 0.01 0.10 -0.04 2.34 2.48 1n8r41 GLU 81 HG3 0.06 -0.03 0.06 -0.04 2.34 2.40 1n8r41 GLY 82 H 0.09 0.05 0.26 -0.55 8.43 8.29 1n8r41 GLY 82 HA2 0.06 0.10 0.81 -0.51 4.01 4.48 1n8r41 GLY 82 HA3 -0.03 0.37 0.45 -0.51 4.01 4.29 1n8r41 TRP 83 H -0.47 0.18 0.27 -0.55 7.97 7.40 1n8r41 TRP 83 HA 0.01 0.15 0.78 -0.75 4.62 4.80 1n8r41 TRP 83 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 1n8r41 TRP 83 HB3 0.01 0.05 -0.20 -0.04 3.23 3.05 1n8r41 TRP 83 HD1 -0.01 0.16 -0.28 -0.04 7.22 7.05 1n8r41 TRP 83 HE1 -0.03 0.05 -0.09 -0.04 10.20 10.10 1n8r41 TRP 83 HE3 0.04 0.07 -0.12 -0.04 7.59 7.54 1n8r41 TRP 83 HZ2 -0.03 0.06 -0.08 -0.04 7.44 7.35 1n8r41 TRP 83 HZ3 0.13 0.04 -0.05 -0.04 7.13 7.21 1n8r41 TRP 83 HH2 0.08 0.01 -0.08 -0.04 7.19 7.16 1n8r41 ARG 84 H 0.14 0.13 0.07 -0.55 8.46 8.26 1n8r41 ARG 84 HA -0.04 0.16 0.27 -0.75 4.34 3.97 1n8r41 ARG 84 HB2 0.08 -0.01 0.10 -0.04 1.90 2.03 1n8r41 ARG 84 HB3 0.03 0.03 -0.13 -0.04 1.80 1.69 1n8r41 ARG 84 HG2 0.02 0.03 -0.16 -0.04 1.67 1.52 1n8r41 ARG 84 HG3 0.06 -0.05 0.04 -0.04 1.67 1.67 1n8r41 ARG 84 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 1n8r41 ARG 84 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1n8r41 ALA 85 H -0.11 0.57 0.20 -0.55 8.40 8.51 1n8r41 ALA 85 HA 0.03 0.06 0.77 -0.75 4.34 4.44 1n8r41 ALA 85 HB3 -0.16 0.06 -0.07 -0.04 1.41 1.20 1n8r41 GLY 86 H 0.00 0.14 0.09 -0.55 8.43 8.12 1n8r41 GLY 86 HA2 -0.02 0.00 0.41 -0.51 4.01 3.90 1n8r41 GLY 86 HA3 -0.01 0.00 0.35 -0.51 4.01 3.85 1n8r41 ARG 87 H -0.02 0.19 -0.18 -0.55 8.46 7.90 1n8r41 ARG 87 HA -0.05 0.12 0.63 -0.75 4.34 4.29 1n8r41 ARG 87 HB2 -0.02 -0.02 -0.16 -0.04 1.90 1.66 1n8r41 ARG 87 HB3 -0.02 0.05 -0.04 -0.04 1.80 1.74 1n8r41 ARG 87 HG2 -0.03 0.02 -0.16 -0.04 1.67 1.46 1n8r41 ARG 87 HG3 -0.02 0.00 0.05 -0.04 1.67 1.66 1n8r41 ARG 87 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.08 1n8r41 ARG 87 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1n8r41 LEU 88 H -0.08 0.16 0.06 -0.55 8.37 7.96 1n8r41 LEU 88 HA -0.13 0.38 0.76 -0.75 4.35 4.61 1n8r41 LEU 88 HB2 -0.21 0.02 -0.17 -0.04 1.64 1.24 1n8r41 LEU 88 HB3 -0.21 -0.07 0.06 -0.04 1.64 1.38 1n8r41 LEU 88 HG -0.62 -0.01 -0.32 -0.04 1.64 0.65 1n8r41 LEU 88 HD13 -0.08 0.03 -0.16 -0.04 0.93 0.69 1n8r41 LEU 88 HD23 -0.29 -0.03 -0.14 -0.04 0.89 0.39 1n8r41 GLU 89 H -0.15 0.90 0.27 -0.55 8.60 9.08 1n8r41 GLU 89 HA -0.07 0.09 0.97 -0.75 4.29 4.52 1n8r41 GLU 89 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 1n8r41 GLU 89 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 1n8r41 GLU 89 HG2 0.00 0.00 -0.04 -0.04 2.34 2.26 1n8r41 GLU 89 HG3 -0.03 -0.04 -0.31 -0.04 2.34 1.91 1n8r41 PHE 90 H 0.20 0.11 0.15 -0.55 8.34 8.25 1n8r41 PHE 90 HA 0.05 0.48 0.68 -0.75 4.62 5.08 1n8r41 PHE 90 HB2 0.02 -0.08 0.08 -0.04 3.15 3.13 1n8r41 PHE 90 HB3 0.04 -0.02 0.01 -0.04 3.06 3.05 1n8r41 PHE 90 HD2 0.03 0.05 -0.06 -0.04 7.28 7.26 1n8r41 PHE 90 HE2 -0.01 -0.02 -0.13 -0.04 7.38 7.18 1n8r41 PHE 90 HZ -0.06 -0.06 -0.23 -0.04 7.32 6.93 1n8r41 GLN 91 H 0.18 0.46 0.10 -0.55 8.47 8.67 1n8r41 GLN 91 HA 0.08 0.13 0.79 -0.75 4.36 4.61 1n8r41 GLN 91 HB2 0.09 -0.06 0.11 -0.04 2.15 2.25 1n8r41 GLN 91 HB3 0.06 0.03 0.03 -0.04 2.02 2.11 1n8r41 GLN 91 HG2 0.04 0.08 -0.15 -0.04 2.40 2.33 1n8r41 GLN 91 HG3 0.05 -0.08 -0.18 -0.04 2.39 2.14 1n8r41 GLN 91 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1n8r41 GLN 91 HE22 0.02 0.02 -0.05 -0.04 7.69 7.65 1n8r41 GLU 92 H 0.08 0.26 0.01 -0.55 8.60 8.40 1n8r41 GLU 92 HA 0.05 0.08 0.18 -0.75 4.29 3.84 1n8r41 GLU 92 HB2 0.06 0.24 0.34 -0.04 2.09 2.70 1n8r41 GLU 92 HB3 0.04 0.01 0.12 -0.04 1.99 2.12 1n8r41 GLU 92 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 1n8r41 GLU 92 HG3 0.05 -0.05 -0.29 -0.04 2.34 2.01