============================================================================= 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. TYR 5 0.840 84.057 178.949 136.124 -99.200 -91.000 PHE 18 1.000 86.892 167.364 138.605 -99.200 -91.000 HIS 20 0.900 89.799 170.224 141.248 -99.200 -91.000 HIS 27 0.900 81.207 171.871 146.808 -99.200 -91.000 PHE 28 1.000 82.763 173.191 138.365 -99.200 -91.000 TRP 48 1.040 79.420 184.616 131.532 -99.200 -91.000 TRP6 48 1.020 79.229 182.760 133.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8rV1 ARG 4 HA -0.05 -0.04 0.17 -0.75 4.34 3.67 1n8rV1 ARG 4 HB2 -0.03 0.04 -0.01 -0.04 1.90 1.86 1n8rV1 ARG 4 HB3 -0.07 -0.03 -0.11 -0.04 1.80 1.54 1n8rV1 ARG 4 HG2 -0.15 -0.01 0.04 -0.04 1.67 1.51 1n8rV1 ARG 4 HG3 -0.07 0.01 0.02 -0.04 1.67 1.59 1n8rV1 ARG 4 HD2 -0.07 0.01 -0.04 -0.04 3.22 3.09 1n8rV1 ARG 4 HD3 -0.34 -0.03 -0.05 -0.04 3.22 2.76 1n8rV1 GLU 5 H -0.05 0.17 0.08 -0.55 8.60 8.25 1n8rV1 GLU 5 HA 0.01 0.17 0.88 -0.75 4.29 4.60 1n8rV1 GLU 5 HB2 -0.02 -0.01 -0.09 -0.04 2.09 1.94 1n8rV1 GLU 5 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.84 1n8rV1 GLU 5 HG2 -0.00 -0.05 -0.16 -0.04 2.34 2.09 1n8rV1 GLU 5 HG3 0.00 0.07 -0.17 -0.04 2.34 2.20 1n8rV1 CYS 6 H 0.04 0.66 0.05 -0.55 8.50 8.70 1n8rV1 CYS 6 HA 0.05 0.16 0.44 -0.75 4.58 4.48 1n8rV1 CYS 6 HB2 0.10 0.11 0.05 -0.04 2.97 3.19 1n8rV1 CYS 6 HB3 0.10 -0.26 0.18 -0.04 2.97 2.95 1n8rV1 ASP 7 H -0.02 0.48 0.34 -0.55 8.40 8.65 1n8rV1 ASP 7 HA -0.02 0.13 0.41 -0.75 4.63 4.40 1n8rV1 ASP 7 HB2 -0.16 0.01 0.15 -0.04 2.71 2.67 1n8rV1 ASP 7 HB3 -0.04 0.03 0.19 -0.04 2.70 2.84 1n8rV1 TYR 8 H 0.07 -0.18 -0.63 -0.55 8.29 6.99 1n8rV1 TYR 8 HA -0.05 0.34 1.06 -0.75 4.56 5.16 1n8rV1 TYR 8 HB2 -0.06 0.05 -0.03 -0.04 3.06 2.97 1n8rV1 TYR 8 HB3 0.12 -0.28 0.17 -0.04 2.98 2.95 1n8rV1 TYR 8 HD2 0.13 -0.04 -0.02 -0.04 7.15 7.18 1n8rV1 TYR 8 HE2 0.09 0.08 -0.03 -0.04 6.85 6.95 1n8rV1 CYS 9 H 0.25 -0.02 0.14 -0.55 8.50 8.32 1n8rV1 CYS 9 HA -0.24 0.15 0.51 -0.75 4.58 4.25 1n8rV1 CYS 9 HB2 0.08 0.07 0.14 -0.04 2.97 3.21 1n8rV1 CYS 9 HB3 0.30 -0.06 0.17 -0.04 2.97 3.34 1n8rV1 GLY 10 H 0.04 -0.02 -0.02 -0.55 8.43 7.89 1n8rV1 GLY 10 HA2 -0.01 0.28 0.24 -0.51 4.01 4.01 1n8rV1 GLY 10 HA3 -0.03 0.19 0.68 -0.51 4.01 4.34 1n8rV1 THR 11 H 0.07 -0.12 -0.09 -0.55 8.28 7.59 1n8rV1 THR 11 HA 0.04 0.16 0.43 -0.75 4.39 4.27 1n8rV1 THR 11 HB 0.06 0.10 0.12 -0.04 4.32 4.56 1n8rV1 THR 11 HG23 0.10 -0.01 0.03 -0.04 1.22 1.31 1n8rV1 ASP 12 H 0.03 0.10 0.17 -0.55 8.40 8.16 1n8rV1 ASP 12 HA 0.02 0.21 0.64 -0.75 4.63 4.75 1n8rV1 ASP 12 HB2 0.02 -0.09 0.14 -0.04 2.71 2.73 1n8rV1 ASP 12 HB3 0.02 0.15 0.00 -0.04 2.70 2.83 1n8rV1 ILE 13 H 0.03 0.59 0.11 -0.55 8.25 8.43 1n8rV1 ILE 13 HA 0.06 -0.04 0.64 -0.75 4.18 4.09 1n8rV1 ILE 13 HB 0.04 0.06 -0.15 -0.04 1.89 1.80 1n8rV1 ILE 13 HG12 0.09 -0.14 -0.15 -0.04 1.49 1.25 1n8rV1 ILE 13 HG13 0.06 -0.02 -0.29 -0.04 1.21 0.92 1n8rV1 ILE 13 HG23 0.07 0.01 -0.26 -0.04 0.93 0.72 1n8rV1 ILE 13 HD13 0.11 0.03 -0.55 -0.04 0.88 0.43 1n8rV1 GLU 14 H 0.04 0.06 0.10 -0.55 8.60 8.25 1n8rV1 GLU 14 HA 0.02 0.09 0.38 -0.75 4.29 4.03 1n8rV1 GLU 14 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 1n8rV1 GLU 14 HB3 0.03 -0.09 0.13 -0.04 1.99 2.02 1n8rV1 GLU 14 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.21 1n8rV1 GLU 14 HG3 0.02 0.18 -0.31 -0.04 2.34 2.19 1n8rV1 PRO 15 HA 0.02 -0.01 0.45 -0.51 4.44 4.40 1n8rV1 PRO 15 HB2 0.01 0.00 -0.00 -0.04 2.28 2.25 1n8rV1 PRO 15 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1n8rV1 PRO 15 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1n8rV1 PRO 15 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1n8rV1 PRO 15 HD2 0.02 -0.01 0.23 -0.04 3.68 3.88 1n8rV1 PRO 15 HD3 0.02 0.29 0.23 -0.04 3.65 4.14 1n8rV1 GLY 16 H 0.03 0.11 0.20 -0.55 8.43 8.22 1n8rV1 GLY 16 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 1n8rV1 GLY 16 HA3 0.02 0.08 0.58 -0.51 4.01 4.17 1n8rV1 THR 17 H 0.04 0.17 0.06 -0.55 8.28 8.00 1n8rV1 THR 17 HA 0.03 0.07 0.63 -0.75 4.39 4.37 1n8rV1 THR 17 HB 0.04 0.36 0.00 -0.04 4.32 4.69 1n8rV1 THR 17 HG23 0.04 -0.04 0.08 -0.04 1.22 1.26 1n8rV1 GLY 18 H 0.05 0.05 0.09 -0.55 8.43 8.07 1n8rV1 GLY 18 HA2 0.09 -0.08 0.24 -0.51 4.01 3.75 1n8rV1 GLY 18 HA3 0.10 0.20 0.59 -0.51 4.01 4.40 1n8rV1 THR 19 H 0.15 0.28 0.18 -0.55 8.28 8.35 1n8rV1 THR 19 HA 0.07 0.24 0.86 -0.75 4.39 4.81 1n8rV1 THR 19 HB 0.08 -0.10 0.00 -0.04 4.32 4.26 1n8rV1 THR 19 HG23 0.07 0.01 -0.19 -0.04 1.22 1.07 1n8rV1 MET 20 H 0.04 0.23 0.08 -0.55 8.47 8.27 1n8rV1 MET 20 HA -0.08 0.18 0.86 -0.75 4.52 4.72 1n8rV1 MET 20 HB2 -0.25 0.00 -0.05 -0.04 2.15 1.81 1n8rV1 MET 20 HB3 -0.08 0.02 0.12 -0.04 2.03 2.04 1n8rV1 MET 20 HG2 -0.19 0.04 -0.55 -0.04 2.63 1.89 1n8rV1 MET 20 HG3 -0.80 -0.06 -0.24 -0.04 2.56 1.42 1n8rV1 MET 20 HE3 0.16 0.00 -0.05 -0.04 2.10 2.17 1n8rV1 PHE 21 H 0.28 0.64 0.26 -0.55 8.34 8.97 1n8rV1 PHE 21 HA -0.04 0.10 0.67 -0.75 4.62 4.59 1n8rV1 PHE 21 HB2 0.10 -0.03 0.05 -0.04 3.15 3.23 1n8rV1 PHE 21 HB3 0.18 -0.00 0.16 -0.04 3.06 3.35 1n8rV1 PHE 21 HD2 -0.36 -0.04 -0.10 -0.04 7.28 6.74 1n8rV1 PHE 21 HE2 -0.22 -0.04 -0.06 -0.04 7.38 7.02 1n8rV1 PHE 21 HZ -0.07 -0.03 -0.03 -0.04 7.32 7.15 1n8rV1 VAL 22 H -0.57 0.19 0.17 -0.55 8.24 7.49 1n8rV1 VAL 22 HA -0.24 0.24 0.85 -0.75 4.13 4.22 1n8rV1 VAL 22 HB -0.27 -0.05 0.16 -0.04 2.12 1.91 1n8rV1 VAL 22 HG13 -0.13 0.07 -0.10 -0.04 0.97 0.77 1n8rV1 VAL 22 HG23 -0.11 0.02 -0.05 -0.04 0.95 0.76 1n8rV1 HIS 23 H -0.10 0.73 0.11 -0.55 8.41 8.61 1n8rV1 HIS 23 HA -0.27 0.08 0.47 -0.75 4.63 4.15 1n8rV1 HIS 23 HB2 -0.03 -0.13 0.04 -0.04 3.26 3.11 1n8rV1 HIS 23 HB3 0.04 -0.09 0.08 -0.04 3.20 3.18 1n8rV1 HIS 23 HD2 0.02 0.21 -0.61 -0.04 6.97 6.55 1n8rV1 HIS 23 HE1 0.30 0.02 -0.08 -0.04 7.75 7.94 1n8rV1 LYS 24 H 0.09 0.14 0.14 -0.55 8.42 8.23 1n8rV1 LYS 24 HA -0.01 0.14 0.35 -0.75 4.32 4.04 1n8rV1 LYS 24 HB2 0.05 0.03 0.14 -0.04 1.87 2.05 1n8rV1 LYS 24 HB3 0.06 -0.08 0.13 -0.04 1.79 1.86 1n8rV1 LYS 24 HG2 0.02 0.03 -0.23 -0.04 1.46 1.24 1n8rV1 LYS 24 HG3 0.01 0.03 0.03 -0.04 1.46 1.50 1n8rV1 LYS 24 HD2 0.04 0.00 0.02 -0.04 1.69 1.70 1n8rV1 LYS 24 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1n8rV1 LYS 24 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1n8rV1 LYS 24 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1n8rV1 ASP 25 H 0.06 0.01 -0.12 -0.55 8.40 7.81 1n8rV1 ASP 25 HA 0.01 0.13 0.42 -0.75 4.63 4.44 1n8rV1 ASP 25 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1n8rV1 ASP 25 HB3 0.02 0.02 0.09 -0.04 2.70 2.79 1n8rV1 GLY 26 H 0.04 0.06 -0.52 -0.55 8.43 7.46 1n8rV1 GLY 26 HA2 -0.02 0.11 0.24 -0.51 4.01 3.83 1n8rV1 GLY 26 HA3 0.00 0.16 0.77 -0.51 4.01 4.44 1n8rV1 ALA 27 H 0.04 -0.06 -0.09 -0.55 8.40 7.74 1n8rV1 ALA 27 HA 0.02 0.08 0.36 -0.75 4.34 4.05 1n8rV1 ALA 27 HB3 -0.10 -0.00 0.05 -0.04 1.41 1.32 1n8rV1 THR 28 H 0.07 0.15 0.20 -0.55 8.28 8.15 1n8rV1 THR 28 HA 0.10 0.35 1.25 -0.75 4.39 5.33 1n8rV1 THR 28 HB 0.08 -0.04 0.11 -0.04 4.32 4.43 1n8rV1 THR 28 HG23 -0.02 -0.03 -0.27 -0.04 1.22 0.86 1n8rV1 THR 29 H 0.07 0.78 0.24 -0.55 8.28 8.81 1n8rV1 THR 29 HA 0.05 0.17 1.09 -0.75 4.39 4.95 1n8rV1 THR 29 HB 0.33 -0.02 0.10 -0.04 4.32 4.69 1n8rV1 THR 29 HG23 -0.59 -0.01 -0.20 -0.04 1.22 0.38 1n8rV1 HIS 30 H 0.15 0.21 0.16 -0.55 8.41 8.39 1n8rV1 HIS 30 HA 0.06 0.18 0.73 -0.75 4.63 4.85 1n8rV1 HIS 30 HB2 -0.02 -0.01 0.16 -0.04 3.26 3.35 1n8rV1 HIS 30 HB3 0.03 0.08 -0.07 -0.04 3.20 3.20 1n8rV1 HIS 30 HD2 0.04 0.05 -0.10 -0.04 6.97 6.91 1n8rV1 HIS 30 HE1 0.02 0.03 -0.08 -0.04 7.75 7.68 1n8rV1 PHE 31 H 0.28 0.75 0.40 -0.55 8.34 9.22 1n8rV1 PHE 31 HA 0.12 -0.01 0.85 -0.75 4.62 4.82 1n8rV1 PHE 31 HB2 0.03 0.09 0.16 -0.04 3.15 3.39 1n8rV1 PHE 31 HB3 0.02 -0.11 0.13 -0.04 3.06 3.07 1n8rV1 PHE 31 HD2 -0.02 -0.00 -0.04 -0.04 7.28 7.18 1n8rV1 PHE 31 HE2 -0.13 0.06 -0.06 -0.04 7.38 7.21 1n8rV1 PHE 31 HZ -0.04 0.06 -0.05 -0.04 7.32 7.25 1n8rV1 CYS 32 H 0.23 0.04 0.20 -0.55 8.50 8.42 1n8rV1 CYS 32 HA 0.12 0.27 0.71 -0.75 4.58 4.93 1n8rV1 CYS 32 HB2 0.10 0.10 0.04 -0.04 2.97 3.17 1n8rV1 CYS 32 HB3 0.13 -0.07 0.04 -0.04 2.97 3.03 1n8rV1 SER 33 H 0.21 0.00 0.07 -0.55 8.46 8.19 1n8rV1 SER 33 HA 0.06 0.25 0.55 -0.75 4.49 4.59 1n8rV1 SER 33 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 1n8rV1 SER 33 HB3 0.07 0.26 -0.22 -0.04 3.93 4.00 1n8rV1 SER 34 H -0.01 0.29 0.17 -0.55 8.46 8.36 1n8rV1 SER 34 HA -0.12 0.12 0.46 -0.75 4.49 4.19 1n8rV1 SER 34 HB2 -0.08 0.08 0.08 -0.04 3.95 3.99 1n8rV1 SER 34 HB3 -0.05 0.07 0.13 -0.04 3.93 4.05 1n8rV1 LYS 35 H -0.03 0.10 -0.10 -0.55 8.42 7.84 1n8rV1 LYS 35 HA -0.06 0.14 0.29 -0.75 4.32 3.94 1n8rV1 LYS 35 HB2 -0.09 0.07 0.08 -0.04 1.87 1.89 1n8rV1 LYS 35 HB3 -0.01 -0.10 0.02 -0.04 1.79 1.66 1n8rV1 LYS 35 HG2 -0.09 -0.02 -0.31 -0.04 1.46 1.00 1n8rV1 LYS 35 HG3 -0.20 0.05 -0.02 -0.04 1.46 1.25 1n8rV1 LYS 35 HD2 -0.34 0.04 -0.02 -0.04 1.69 1.32 1n8rV1 LYS 35 HD3 -0.46 -0.03 -0.06 -0.04 1.68 1.09 1n8rV1 LYS 35 HE2 -2.30 -0.03 -0.08 -0.04 2.99 0.54 1n8rV1 LYS 35 HE3 -0.76 0.04 -0.04 -0.04 2.99 2.19 1n8rV1 CYS 36 H 0.07 0.08 -0.39 -0.55 8.50 7.71 1n8rV1 CYS 36 HA 0.09 0.15 0.53 -0.75 4.58 4.60 1n8rV1 CYS 36 HB2 0.30 -0.05 0.14 -0.04 2.97 3.32 1n8rV1 CYS 36 HB3 0.35 0.01 0.09 -0.04 2.97 3.37 1n8rV1 GLU 37 H -0.21 0.33 -0.09 -0.55 8.60 8.08 1n8rV1 GLU 37 HA -1.27 0.06 0.43 -0.75 4.29 2.76 1n8rV1 GLU 37 HB2 -0.39 0.08 0.21 -0.04 2.09 1.95 1n8rV1 GLU 37 HB3 -0.72 0.03 0.05 -0.04 1.99 1.31 1n8rV1 GLU 37 HG2 -1.78 -0.01 0.04 -0.04 2.34 0.55 1n8rV1 GLU 37 HG3 -0.35 0.30 0.13 -0.04 2.34 2.38 1n8rV1 ASN 38 H -0.20 0.71 -0.09 -0.55 8.53 8.42 1n8rV1 ASN 38 HA -0.16 0.05 0.39 -0.75 4.76 4.28 1n8rV1 ASN 38 HB2 -0.08 0.07 0.06 -0.04 2.88 2.89 1n8rV1 ASN 38 HB3 -0.07 0.01 -0.02 -0.04 2.79 2.67 1n8rV1 ASN 38 HD21 -0.11 -0.01 -0.02 -0.04 7.03 6.85 1n8rV1 ASN 38 HD22 -0.11 0.02 -0.00 -0.04 7.74 7.60 1n8rV1 ASN 39 H -0.08 0.29 -0.24 -0.55 8.53 7.96 1n8rV1 ASN 39 HA 0.08 0.09 0.48 -0.75 4.76 4.65 1n8rV1 ASN 39 HB2 0.16 -0.01 0.12 -0.04 2.88 3.10 1n8rV1 ASN 39 HB3 0.35 -0.02 -0.10 -0.04 2.79 2.97 1n8rV1 ASN 39 HD21 0.13 -0.07 -0.03 -0.04 7.03 7.02 1n8rV1 ASN 39 HD22 0.14 0.69 0.11 -0.04 7.74 8.64 1n8rV1 ALA 40 H -0.27 0.36 -0.27 -0.55 8.40 7.67 1n8rV1 ALA 40 HA 0.14 0.26 0.57 -0.75 4.34 4.55 1n8rV1 ALA 40 HB3 -0.17 0.02 0.14 -0.04 1.41 1.36 1n8rV1 ASP 41 H -0.15 0.59 0.05 -0.55 8.40 8.34 1n8rV1 ASP 41 HA -0.07 0.03 0.36 -0.75 4.63 4.20 1n8rV1 ASP 41 HB2 -0.12 0.04 0.08 -0.04 2.71 2.67 1n8rV1 ASP 41 HB3 -0.10 -0.01 0.06 -0.04 2.70 2.61 1n8rV1 LEU 42 H -0.01 0.11 -0.99 -0.55 8.37 6.94 1n8rV1 LEU 42 HA 0.00 0.09 0.60 -0.75 4.35 4.29 1n8rV1 LEU 42 HB2 0.04 0.12 0.08 -0.04 1.64 1.84 1n8rV1 LEU 42 HB3 0.03 -0.05 0.14 -0.04 1.64 1.71 1n8rV1 LEU 42 HG -0.01 0.46 0.11 -0.04 1.64 2.16 1n8rV1 LEU 42 HD13 0.03 -0.05 0.01 -0.04 0.93 0.88 1n8rV1 LEU 42 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1n8rV1 GLY 43 H 0.03 0.64 -0.37 -0.55 8.43 8.19 1n8rV1 GLY 43 HA2 0.05 0.01 0.30 -0.51 4.01 3.87 1n8rV1 GLY 43 HA3 0.04 0.04 0.47 -0.51 4.01 4.04 1n8rV1 ARG 44 H 0.09 0.22 -0.25 -0.55 8.46 7.97 1n8rV1 ARG 44 HA 0.06 0.07 0.54 -0.75 4.34 4.25 1n8rV1 ARG 44 HB2 0.17 0.19 0.01 -0.04 1.90 2.24 1n8rV1 ARG 44 HB3 0.10 -0.06 -0.08 -0.04 1.80 1.73 1n8rV1 ARG 44 HG2 0.07 -0.01 -0.02 -0.04 1.67 1.66 1n8rV1 ARG 44 HG3 0.08 0.08 -0.08 -0.04 1.67 1.70 1n8rV1 ARG 44 HD2 0.15 -0.01 0.02 -0.04 3.22 3.34 1n8rV1 ARG 44 HD3 0.14 -0.06 -0.05 -0.04 3.22 3.21 1n8rV1 GLU 45 H 0.02 0.16 0.17 -0.55 8.60 8.41 1n8rV1 GLU 45 HA 0.01 0.19 0.82 -0.75 4.29 4.55 1n8rV1 GLU 45 HB2 -0.05 -0.08 0.12 -0.04 2.09 2.04 1n8rV1 GLU 45 HB3 -0.06 0.00 0.09 -0.04 1.99 1.99 1n8rV1 GLU 45 HG2 0.02 0.09 -0.08 -0.04 2.34 2.33 1n8rV1 GLU 45 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 1n8rV1 ALA 46 H -0.45 0.25 0.11 -0.55 8.40 7.76 1n8rV1 ALA 46 HA -0.52 0.00 0.30 -0.75 4.34 3.38 1n8rV1 ALA 46 HB3 -0.86 -0.02 0.04 -0.04 1.41 0.52 1n8rV1 ARG 47 H -0.20 0.06 -0.34 -0.55 8.46 7.43 1n8rV1 ARG 47 HA -0.17 0.13 0.38 -0.75 4.34 3.92 1n8rV1 ARG 47 HB2 -0.09 -0.00 -0.06 -0.04 1.90 1.71 1n8rV1 ARG 47 HB3 -0.09 0.11 0.00 -0.04 1.80 1.78 1n8rV1 ARG 47 HG2 -0.14 -0.01 -0.04 -0.04 1.67 1.43 1n8rV1 ARG 47 HG3 -0.11 -0.08 -0.01 -0.04 1.67 1.43 1n8rV1 ARG 47 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1n8rV1 ARG 47 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.10 1n8rV1 ASN 48 H -0.13 0.26 -0.18 -0.55 8.53 7.94 1n8rV1 ASN 48 HA -0.07 0.14 0.50 -0.75 4.76 4.58 1n8rV1 ASN 48 HB2 -0.05 0.08 0.09 -0.04 2.88 2.95 1n8rV1 ASN 48 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.80 1n8rV1 ASN 48 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.92 1n8rV1 ASN 48 HD22 -0.04 0.06 -0.02 -0.04 7.74 7.70 1n8rV1 LEU 49 H -0.25 0.23 -0.42 -0.55 8.37 7.38 1n8rV1 LEU 49 HA -0.13 0.09 0.75 -0.75 4.35 4.31 1n8rV1 LEU 49 HB2 -0.78 0.04 0.13 -0.04 1.64 0.98 1n8rV1 LEU 49 HB3 -0.94 -0.11 0.03 -0.04 1.64 0.58 1n8rV1 LEU 49 HG -0.12 0.07 -0.18 -0.04 1.64 1.38 1n8rV1 LEU 49 HD13 0.27 -0.02 -0.09 -0.04 0.93 1.06 1n8rV1 LEU 49 HD23 0.11 0.03 -0.12 -0.04 0.89 0.86 1n8rV1 GLU 50 H -0.06 0.16 0.11 -0.55 8.60 8.27 1n8rV1 GLU 50 HA -0.08 0.23 0.33 -0.75 4.29 4.01 1n8rV1 GLU 50 HB2 0.07 -0.07 0.10 -0.04 2.09 2.14 1n8rV1 GLU 50 HB3 0.04 0.02 -0.02 -0.04 1.99 1.99 1n8rV1 GLU 50 HG2 -0.02 0.09 -0.02 -0.04 2.34 2.36 1n8rV1 GLU 50 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 1n8rV1 TRP 51 H -0.01 -0.00 -0.18 -0.55 7.97 7.22 1n8rV1 TRP 51 HA 0.01 0.14 0.43 -0.75 4.62 4.45 1n8rV1 TRP 51 HB2 0.02 -0.01 0.01 -0.04 3.23 3.21 1n8rV1 TRP 51 HB3 0.02 0.02 0.04 -0.04 3.23 3.26 1n8rV1 TRP 51 HD1 0.03 0.02 0.01 -0.04 7.22 7.23 1n8rV1 TRP 51 HE1 0.05 0.04 -0.03 -0.04 10.20 10.22 1n8rV1 TRP 51 HE3 0.05 0.03 -0.35 -0.04 7.59 7.27 1n8rV1 TRP 51 HZ2 0.13 0.05 -0.08 -0.04 7.44 7.50 1n8rV1 TRP 51 HZ3 0.11 -0.11 -0.07 -0.04 7.13 7.03 1n8rV1 TRP 51 HH2 0.20 -0.10 -0.13 -0.04 7.19 7.13 1n8rV1 THR 52 H -0.71 0.20 -0.39 -0.55 8.28 6.84 1n8rV1 THR 52 HA -0.12 -0.07 0.54 -0.75 4.39 3.98 1n8rV1 THR 52 HB -0.62 0.46 0.23 -0.04 4.32 4.35 1n8rV1 THR 52 HG23 -0.30 -0.12 0.11 -0.04 1.22 0.86 1n8rV1 ASP 53 H 0.00 -0.00 0.15 -0.55 8.40 8.00 1n8rV1 ASP 53 HA -0.01 0.06 0.34 -0.75 4.63 4.27 1n8rV1 ASP 53 HB2 0.00 -0.09 -0.05 -0.04 2.71 2.54 1n8rV1 ASP 53 HB3 -0.01 0.08 -0.09 -0.04 2.70 2.64 1n8rV1 THR 54 H -0.12 0.59 -0.00 -0.55 8.28 8.20 1n8rV1 THR 54 HA -0.08 0.01 0.29 -0.75 4.39 3.85 1n8rV1 THR 54 HB -0.23 -0.12 -0.02 -0.04 4.32 3.91 1n8rV1 THR 54 HG23 -0.14 -0.01 -0.24 -0.04 1.22 0.78 1n8rV1 ALA 55 H -0.20 0.04 -0.21 -0.55 8.40 7.49 1n8rV1 ALA 55 HA -0.11 -0.05 0.39 -0.75 4.34 3.81 1n8rV1 ALA 55 HB3 -0.18 -0.02 0.06 -0.04 1.41 1.23 1n8rV1 ARG 56 H -0.08 0.19 -0.60 -0.55 8.46 7.42 1n8rV1 ARG 56 HA -0.03 0.06 0.44 -0.75 4.34 4.06 1n8rV1 ARG 56 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.90 1n8rV1 ARG 56 HB3 -0.01 -0.11 0.04 -0.04 1.80 1.69 1n8rV1 ARG 56 HG2 0.00 -0.07 -0.05 -0.04 1.67 1.51 1n8rV1 ARG 56 HG3 -0.02 0.22 -0.19 -0.04 1.67 1.63 1n8rV1 ARG 56 HD2 0.03 -0.09 -0.23 -0.04 3.22 2.89 1n8rV1 ARG 56 HD3 0.03 -0.09 -0.05 -0.04 3.22 3.07