============================================================================= 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 9 1.000 121.435 81.065 11.672 -99.200 -91.000 HIS 13 0.900 128.497 76.663 27.211 -99.200 -91.000 HIS 16 0.900 120.427 84.260 21.156 -99.200 -91.000 TYR 17 0.840 117.716 76.814 19.177 -99.200 -91.000 TYR 32 0.840 116.882 80.817 6.458 -99.200 -91.000 TYR 38 0.840 113.112 87.226 17.132 -99.200 -91.000 TYR 39 0.840 113.016 79.124 21.858 -99.200 -91.000 TRP 48 1.040 111.151 85.183 26.004 -99.200 -91.000 TRP6 48 1.020 110.014 83.137 25.713 -99.200 -91.000 TYR 58 0.840 102.004 80.040 1.608 -99.200 -91.000 TRP 59 1.040 106.171 78.850 4.171 -99.200 -91.000 TRP6 59 1.020 106.889 77.696 2.253 -99.200 -91.000 PHE 80 1.000 99.593 75.157 15.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnrP1 MET 1 HA 0.03 -0.05 0.17 -0.75 4.52 3.91 1xnrP1 MET 1 HB2 0.04 -0.10 0.15 -0.04 2.15 2.19 1xnrP1 MET 1 HB3 0.02 -0.00 0.07 -0.04 2.03 2.08 1xnrP1 MET 1 HG2 0.03 0.18 -0.29 -0.04 2.63 2.50 1xnrP1 MET 1 HG3 0.03 0.08 -0.01 -0.04 2.56 2.63 1xnrP1 MET 1 HE3 0.01 -0.02 -0.15 -0.04 2.10 1.91 1xnrP1 VAL 2 H 0.04 0.13 0.09 -0.55 8.24 7.95 1xnrP1 VAL 2 HA -0.01 0.06 0.73 -0.75 4.13 4.16 1xnrP1 VAL 2 HB 0.04 -0.04 -0.00 -0.04 2.12 2.07 1xnrP1 VAL 2 HG13 0.13 0.01 0.02 -0.04 0.97 1.09 1xnrP1 VAL 2 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.62 1xnrP1 LYS 3 H -0.06 0.94 0.45 -0.55 8.42 9.19 1xnrP1 LYS 3 HA -0.01 -0.02 1.04 -0.75 4.32 4.58 1xnrP1 LYS 3 HB2 -0.02 -0.06 -0.07 -0.04 1.87 1.67 1xnrP1 LYS 3 HB3 -0.01 0.13 0.08 -0.04 1.79 1.94 1xnrP1 LYS 3 HG2 0.00 0.11 -0.39 -0.04 1.46 1.14 1xnrP1 LYS 3 HG3 -0.00 0.06 -0.23 -0.04 1.46 1.25 1xnrP1 LYS 3 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 1xnrP1 LYS 3 HD3 0.00 -0.07 -0.05 -0.04 1.68 1.52 1xnrP1 LYS 3 HE2 0.00 0.19 -0.01 -0.04 2.99 3.14 1xnrP1 LYS 3 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1xnrP1 ILE 4 H -0.02 0.34 -0.28 -0.55 8.25 7.73 1xnrP1 ILE 4 HA -0.12 0.33 0.85 -0.75 4.18 4.48 1xnrP1 ILE 4 HB -0.01 -0.06 0.03 -0.04 1.89 1.82 1xnrP1 ILE 4 HG12 -0.11 0.05 -0.29 -0.04 1.49 1.10 1xnrP1 ILE 4 HG13 0.00 -0.07 -0.44 -0.04 1.21 0.66 1xnrP1 ILE 4 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.61 1xnrP1 ILE 4 HD13 0.08 0.00 -0.18 -0.04 0.88 0.73 1xnrP1 ARG 5 H -0.07 0.75 0.20 -0.55 8.46 8.78 1xnrP1 ARG 5 HA -0.01 0.01 0.92 -0.75 4.34 4.50 1xnrP1 ARG 5 HB2 0.02 -0.15 0.20 -0.04 1.90 1.92 1xnrP1 ARG 5 HB3 -0.01 0.02 -0.10 -0.04 1.80 1.68 1xnrP1 ARG 5 HG2 -0.03 0.08 -0.14 -0.04 1.67 1.54 1xnrP1 ARG 5 HG3 0.01 0.06 -0.27 -0.04 1.67 1.43 1xnrP1 ARG 5 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 1xnrP1 ARG 5 HD3 -0.00 -0.01 -0.13 -0.04 3.22 3.04 1xnrP1 LEU 6 H 0.04 0.15 0.15 -0.55 8.37 8.16 1xnrP1 LEU 6 HA 0.05 0.34 0.97 -0.75 4.35 4.95 1xnrP1 LEU 6 HB2 0.11 -0.05 0.06 -0.04 1.64 1.72 1xnrP1 LEU 6 HB3 0.41 0.03 -0.16 -0.04 1.64 1.87 1xnrP1 LEU 6 HG 0.11 0.01 -0.24 -0.04 1.64 1.49 1xnrP1 LEU 6 HD13 -0.02 0.02 -0.40 -0.04 0.93 0.48 1xnrP1 LEU 6 HD23 -0.21 0.00 -0.13 -0.04 0.89 0.51 1xnrP1 ALA 7 H 0.01 0.31 0.27 -0.55 8.40 8.45 1xnrP1 ALA 7 HA 0.09 0.16 0.78 -0.75 4.34 4.63 1xnrP1 ALA 7 HB3 -0.06 0.04 0.00 -0.04 1.41 1.36 1xnrP1 ARG 8 H 0.10 0.15 0.07 -0.55 8.46 8.22 1xnrP1 ARG 8 HA -0.38 0.08 0.70 -0.75 4.34 3.99 1xnrP1 ARG 8 HB2 -0.10 -0.00 0.05 -0.04 1.90 1.81 1xnrP1 ARG 8 HB3 -0.01 0.02 0.15 -0.04 1.80 1.93 1xnrP1 ARG 8 HG2 -0.12 0.01 -0.18 -0.04 1.67 1.33 1xnrP1 ARG 8 HG3 -0.52 -0.06 -0.03 -0.04 1.67 1.02 1xnrP1 ARG 8 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 1xnrP1 ARG 8 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.12 1xnrP1 PHE 9 H 0.07 0.88 0.50 -0.55 8.34 9.23 1xnrP1 PHE 9 HA -0.04 0.21 1.04 -0.75 4.62 5.08 1xnrP1 PHE 9 HB2 0.02 0.08 0.04 -0.04 3.15 3.25 1xnrP1 PHE 9 HB3 -0.01 -0.02 0.16 -0.04 3.06 3.15 1xnrP1 PHE 9 HD2 0.01 -0.03 -0.70 -0.04 7.28 6.52 1xnrP1 PHE 9 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.34 1xnrP1 PHE 9 HZ 0.13 0.05 -0.04 -0.04 7.32 7.42 1xnrP1 GLY 10 H 0.01 -0.18 0.15 -0.55 8.43 7.86 1xnrP1 GLY 10 HA2 0.08 0.10 0.44 -0.51 4.01 4.13 1xnrP1 GLY 10 HA3 0.11 0.10 0.58 -0.51 4.01 4.28 1xnrP1 SER 11 H 0.06 0.41 0.10 -0.55 8.46 8.49 1xnrP1 SER 11 HA -0.02 0.16 0.65 -0.75 4.49 4.53 1xnrP1 SER 11 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1xnrP1 SER 11 HB3 0.03 -0.00 0.01 -0.04 3.93 3.93 1xnrP1 LYS 12 H -0.04 0.17 0.08 -0.55 8.42 8.08 1xnrP1 LYS 12 HA -0.11 -0.00 0.38 -0.75 4.32 3.83 1xnrP1 LYS 12 HB2 -0.10 0.02 0.12 -0.04 1.87 1.87 1xnrP1 LYS 12 HB3 -0.07 0.03 0.13 -0.04 1.79 1.82 1xnrP1 LYS 12 HG2 -0.72 0.04 -0.22 -0.04 1.46 0.52 1xnrP1 LYS 12 HG3 -0.30 -0.01 0.02 -0.04 1.46 1.13 1xnrP1 LYS 12 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.54 1xnrP1 LYS 12 HD3 -0.25 0.01 -0.04 -0.04 1.68 1.36 1xnrP1 LYS 12 HE2 -0.10 -0.00 0.00 -0.04 2.99 2.85 1xnrP1 LYS 12 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 1xnrP1 HIS 13 H -0.10 0.10 0.21 -0.55 8.41 8.07 1xnrP1 HIS 13 HA 0.01 -0.01 0.37 -0.75 4.63 4.24 1xnrP1 HIS 13 HB2 0.01 0.34 0.12 -0.04 3.26 3.69 1xnrP1 HIS 13 HB3 0.00 -0.01 0.22 -0.04 3.20 3.37 1xnrP1 HIS 13 HD2 0.00 0.04 -0.09 -0.04 6.97 6.87 1xnrP1 HIS 13 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 1xnrP1 ASN 14 H 0.06 0.73 -0.38 -0.55 8.53 8.39 1xnrP1 ASN 14 HA 0.09 0.18 0.75 -0.75 4.76 5.03 1xnrP1 ASN 14 HB2 0.08 0.10 -0.18 -0.04 2.88 2.84 1xnrP1 ASN 14 HB3 0.07 -0.17 0.02 -0.04 2.79 2.67 1xnrP1 ASN 14 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.96 1xnrP1 ASN 14 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 1xnrP1 PRO 15 HA -0.04 -0.09 0.50 -0.51 4.44 4.30 1xnrP1 PRO 15 HB2 0.13 0.02 -0.02 -0.04 2.28 2.38 1xnrP1 PRO 15 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1xnrP1 PRO 15 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 1xnrP1 PRO 15 HG3 0.05 0.06 0.01 -0.04 2.03 2.12 1xnrP1 PRO 15 HD2 0.04 0.29 -0.26 -0.04 3.68 3.71 1xnrP1 PRO 15 HD3 0.06 -0.00 -0.13 -0.04 3.65 3.53 1xnrP1 HIS 16 H -0.02 -0.04 0.34 -0.55 8.41 8.14 1xnrP1 HIS 16 HA 0.07 0.17 0.94 -0.75 4.63 5.06 1xnrP1 HIS 16 HB2 0.03 -0.01 0.02 -0.04 3.26 3.27 1xnrP1 HIS 16 HB3 0.05 0.08 0.00 -0.04 3.20 3.29 1xnrP1 HIS 16 HD2 0.06 -0.01 -0.00 -0.04 6.97 6.97 1xnrP1 HIS 16 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.63 1xnrP1 TYR 17 H 0.36 0.61 0.34 -0.55 8.29 9.05 1xnrP1 TYR 17 HA 0.05 0.43 1.09 -0.75 4.56 5.37 1xnrP1 TYR 17 HB2 0.17 0.02 0.05 -0.04 3.06 3.25 1xnrP1 TYR 17 HB3 0.08 -0.14 0.03 -0.04 2.98 2.91 1xnrP1 TYR 17 HD2 -0.03 0.07 -0.18 -0.04 7.15 6.97 1xnrP1 TYR 17 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.71 1xnrP1 ARG 18 H 0.06 0.14 0.25 -0.55 8.46 8.36 1xnrP1 ARG 18 HA 0.04 0.14 0.96 -0.75 4.34 4.73 1xnrP1 ARG 18 HB2 -0.40 -0.07 0.16 -0.04 1.90 1.55 1xnrP1 ARG 18 HB3 -0.28 0.06 0.04 -0.04 1.80 1.58 1xnrP1 ARG 18 HG2 -0.14 0.07 0.01 -0.04 1.67 1.57 1xnrP1 ARG 18 HG3 -0.66 0.01 -0.23 -0.04 1.67 0.75 1xnrP1 ARG 18 HD2 -0.58 0.00 -0.04 -0.04 3.22 2.55 1xnrP1 ARG 18 HD3 -0.18 -0.02 -0.00 -0.04 3.22 2.97 1xnrP1 ILE 19 H 0.03 0.19 -0.22 -0.55 8.25 7.71 1xnrP1 ILE 19 HA -0.03 0.08 0.40 -0.75 4.18 3.89 1xnrP1 ILE 19 HB -0.04 -0.10 -0.09 -0.04 1.89 1.61 1xnrP1 ILE 19 HG12 -0.06 0.05 -0.15 -0.04 1.49 1.29 1xnrP1 ILE 19 HG13 -0.02 -0.03 -0.17 -0.04 1.21 0.95 1xnrP1 ILE 19 HG23 -0.07 -0.00 -0.27 -0.04 0.93 0.54 1xnrP1 ILE 19 HD13 0.06 -0.02 -0.37 -0.04 0.88 0.51 1xnrP1 VAL 20 H -0.10 1.05 0.50 -0.55 8.24 9.14 1xnrP1 VAL 20 HA -0.28 0.08 1.17 -0.75 4.13 4.35 1xnrP1 VAL 20 HB -0.17 -0.02 -0.04 -0.04 2.12 1.85 1xnrP1 VAL 20 HG13 -0.34 0.01 -0.25 -0.04 0.97 0.35 1xnrP1 VAL 20 HG23 -0.47 0.10 -0.28 -0.04 0.95 0.25 1xnrP1 VAL 21 H -0.33 0.66 0.36 -0.55 8.24 8.39 1xnrP1 VAL 21 HA -0.32 0.37 0.91 -0.75 4.13 4.32 1xnrP1 VAL 21 HB -0.72 -0.05 0.17 -0.04 2.12 1.48 1xnrP1 VAL 21 HG13 -1.57 -0.01 -0.16 -0.04 0.97 -0.81 1xnrP1 VAL 21 HG23 -0.90 -0.01 -0.10 -0.04 0.95 -0.10 1xnrP1 THR 22 H -0.19 0.67 0.41 -0.55 8.28 8.62 1xnrP1 THR 22 HA -0.10 -0.04 0.64 -0.75 4.39 4.13 1xnrP1 THR 22 HB 0.02 -0.01 -0.16 -0.04 4.32 4.13 1xnrP1 THR 22 HG23 -0.03 0.03 -0.29 -0.04 1.22 0.89 1xnrP1 ASP 23 H -0.01 0.16 0.17 -0.55 8.40 8.17 1xnrP1 ASP 23 HA -0.01 0.10 0.61 -0.75 4.63 4.58 1xnrP1 ASP 23 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 1xnrP1 ASP 23 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 1xnrP1 ALA 24 H 0.00 0.65 0.26 -0.55 8.40 8.76 1xnrP1 ALA 24 HA 0.00 0.03 0.35 -0.75 4.34 3.97 1xnrP1 ALA 24 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1xnrP1 ARG 25 H 0.01 0.02 -0.26 -0.55 8.46 7.67 1xnrP1 ARG 25 HA 0.01 0.14 0.47 -0.75 4.34 4.21 1xnrP1 ARG 25 HB2 0.01 -0.05 -0.00 -0.04 1.90 1.83 1xnrP1 ARG 25 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 1xnrP1 ARG 25 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 1xnrP1 ARG 25 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 1xnrP1 ARG 25 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1xnrP1 ARG 25 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 1xnrP1 ARG 26 H 0.01 0.32 -0.46 -0.55 8.46 7.78 1xnrP1 ARG 26 HA 0.02 -0.01 0.43 -0.75 4.34 4.01 1xnrP1 ARG 26 HB2 0.02 -0.10 0.08 -0.04 1.90 1.86 1xnrP1 ARG 26 HB3 0.03 0.14 -0.04 -0.04 1.80 1.89 1xnrP1 ARG 26 HG2 0.03 0.22 -0.12 -0.04 1.67 1.76 1xnrP1 ARG 26 HG3 0.03 -0.14 0.06 -0.04 1.67 1.57 1xnrP1 ARG 26 HD2 0.01 -0.17 0.10 -0.04 3.22 3.12 1xnrP1 ARG 26 HD3 0.01 0.00 0.07 -0.04 3.22 3.27 1xnrP1 LYS 27 H 0.02 -0.01 0.13 -0.55 8.42 8.01 1xnrP1 LYS 27 HA 0.03 0.10 0.38 -0.75 4.32 4.08 1xnrP1 LYS 27 HB2 0.03 -0.10 -0.03 -0.04 1.87 1.73 1xnrP1 LYS 27 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 1xnrP1 LYS 27 HG2 0.01 0.06 0.06 -0.04 1.46 1.55 1xnrP1 LYS 27 HG3 0.01 0.01 0.10 -0.04 1.46 1.54 1xnrP1 LYS 27 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1xnrP1 LYS 27 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1xnrP1 LYS 27 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1xnrP1 LYS 27 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1xnrP1 ARG 28 H 0.04 0.09 0.13 -0.55 8.46 8.17 1xnrP1 ARG 28 HA 0.06 0.18 0.40 -0.75 4.34 4.22 1xnrP1 ARG 28 HB2 0.05 0.05 0.16 -0.04 1.90 2.13 1xnrP1 ARG 28 HB3 0.05 -0.11 0.23 -0.04 1.80 1.94 1xnrP1 ARG 28 HG2 0.09 -0.08 0.00 -0.04 1.67 1.64 1xnrP1 ARG 28 HG3 0.09 0.10 0.04 -0.04 1.67 1.85 1xnrP1 ARG 28 HD2 0.11 -0.00 0.06 -0.04 3.22 3.34 1xnrP1 ARG 28 HD3 0.07 0.03 0.07 -0.04 3.22 3.35 1xnrP1 ASP 29 H 0.07 0.05 -0.00 -0.55 8.40 7.98 1xnrP1 ASP 29 HA 0.24 0.14 0.46 -0.75 4.63 4.72 1xnrP1 ASP 29 HB2 0.06 -0.04 0.07 -0.04 2.71 2.75 1xnrP1 ASP 29 HB3 0.13 0.08 0.17 -0.04 2.70 3.03 1xnrP1 GLY 30 H 0.08 0.18 -1.16 -0.55 8.43 6.98 1xnrP1 GLY 30 HA2 0.03 0.07 0.35 -0.51 4.01 3.96 1xnrP1 GLY 30 HA3 0.04 -0.09 0.23 -0.51 4.01 3.68 1xnrP1 LYS 31 H -0.00 0.04 0.11 -0.55 8.42 8.01 1xnrP1 LYS 31 HA -0.15 0.07 0.49 -0.75 4.32 3.98 1xnrP1 LYS 31 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 1xnrP1 LYS 31 HB3 -0.02 -0.06 0.17 -0.04 1.79 1.83 1xnrP1 LYS 31 HG2 -0.04 0.03 -0.37 -0.04 1.46 1.05 1xnrP1 LYS 31 HG3 -0.12 0.04 -0.02 -0.04 1.46 1.33 1xnrP1 LYS 31 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 1xnrP1 LYS 31 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1xnrP1 LYS 31 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 1xnrP1 LYS 31 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1xnrP1 TYR 32 H -0.46 0.11 0.17 -0.55 8.29 7.57 1xnrP1 TYR 32 HA -0.04 0.15 0.90 -0.75 4.56 4.81 1xnrP1 TYR 32 HB2 -0.08 0.11 0.11 -0.04 3.06 3.15 1xnrP1 TYR 32 HB3 -0.03 0.08 -0.08 -0.04 2.98 2.91 1xnrP1 TYR 32 HD2 -0.01 0.06 -0.33 -0.04 7.15 6.82 1xnrP1 TYR 32 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 1xnrP1 ILE 33 H 0.03 0.53 0.38 -0.55 8.25 8.64 1xnrP1 ILE 33 HA 0.06 0.12 0.62 -0.75 4.18 4.23 1xnrP1 ILE 33 HB -0.34 0.03 -0.08 -0.04 1.89 1.46 1xnrP1 ILE 33 HG12 0.00 0.04 -0.05 -0.04 1.49 1.44 1xnrP1 ILE 33 HG13 -0.09 -0.09 0.03 -0.04 1.21 1.02 1xnrP1 ILE 33 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.87 1xnrP1 ILE 33 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.67 1xnrP1 GLU 34 H -0.04 0.33 0.15 -0.55 8.60 8.50 1xnrP1 GLU 34 HA 0.15 0.07 0.42 -0.75 4.29 4.17 1xnrP1 GLU 34 HB2 0.17 0.20 -0.10 -0.04 2.09 2.31 1xnrP1 GLU 34 HB3 -0.09 -0.10 -0.09 -0.04 1.99 1.67 1xnrP1 GLU 34 HG2 0.06 0.19 -0.21 -0.04 2.34 2.33 1xnrP1 GLU 34 HG3 0.12 -0.01 0.12 -0.04 2.34 2.53 1xnrP1 LYS 35 H -0.01 0.19 0.16 -0.55 8.42 8.21 1xnrP1 LYS 35 HA -0.43 0.17 0.80 -0.75 4.32 4.10 1xnrP1 LYS 35 HB2 -0.34 0.03 0.08 -0.04 1.87 1.61 1xnrP1 LYS 35 HB3 -0.03 -0.01 0.16 -0.04 1.79 1.87 1xnrP1 LYS 35 HG2 -0.03 -0.10 -0.18 -0.04 1.46 1.10 1xnrP1 LYS 35 HG3 -0.16 0.14 0.12 -0.04 1.46 1.52 1xnrP1 LYS 35 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.63 1xnrP1 LYS 35 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 1xnrP1 LYS 35 HE2 0.10 -0.07 -0.12 -0.04 2.99 2.86 1xnrP1 LYS 35 HE3 0.06 0.08 -0.07 -0.04 2.99 3.02 1xnrP1 ILE 36 H -0.13 0.66 0.31 -0.55 8.25 8.54 1xnrP1 ILE 36 HA 0.00 0.22 0.96 -0.75 4.18 4.61 1xnrP1 ILE 36 HB 0.01 -0.11 0.11 -0.04 1.89 1.87 1xnrP1 ILE 36 HG12 -0.11 0.07 -0.24 -0.04 1.49 1.17 1xnrP1 ILE 36 HG13 -0.06 0.01 -0.34 -0.04 1.21 0.77 1xnrP1 ILE 36 HG23 0.05 0.01 -0.34 -0.04 0.93 0.61 1xnrP1 ILE 36 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.59 1xnrP1 GLY 37 H -0.03 0.32 0.23 -0.55 8.43 8.40 1xnrP1 GLY 37 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.67 1xnrP1 GLY 37 HA3 -0.06 0.21 0.68 -0.51 4.01 4.33 1xnrP1 TYR 38 H -0.28 0.35 0.30 -0.55 8.29 8.10 1xnrP1 TYR 38 HA 0.05 0.06 0.86 -0.75 4.56 4.77 1xnrP1 TYR 38 HB2 0.10 0.11 0.17 -0.04 3.06 3.39 1xnrP1 TYR 38 HB3 0.03 0.05 -0.01 -0.04 2.98 3.01 1xnrP1 TYR 38 HD2 0.08 -0.02 -0.22 -0.04 7.15 6.95 1xnrP1 TYR 38 HE2 0.05 0.11 -0.11 -0.04 6.85 6.86 1xnrP1 TYR 39 H 0.37 0.43 0.07 -0.55 8.29 8.62 1xnrP1 TYR 39 HA 0.17 0.31 0.71 -0.75 4.56 4.99 1xnrP1 TYR 39 HB2 0.04 0.13 -0.07 -0.04 3.06 3.11 1xnrP1 TYR 39 HB3 0.09 -0.15 -0.12 -0.04 2.98 2.76 1xnrP1 TYR 39 HD2 0.04 0.05 -0.04 -0.04 7.15 7.16 1xnrP1 TYR 39 HE2 -0.03 0.04 -0.13 -0.04 6.85 6.69 1xnrP1 ASP 40 H 0.32 0.83 0.29 -0.55 8.40 9.29 1xnrP1 ASP 40 HA -0.33 0.21 0.99 -0.75 4.63 4.74 1xnrP1 ASP 40 HB2 0.14 0.06 0.12 -0.04 2.71 3.00 1xnrP1 ASP 40 HB3 0.27 0.01 0.34 -0.04 2.70 3.28 1xnrP1 PRO 41 HA -0.35 0.07 0.35 -0.51 4.44 4.00 1xnrP1 PRO 41 HB2 -0.10 0.06 -0.02 -0.04 2.28 2.18 1xnrP1 PRO 41 HB3 -0.25 -0.02 0.07 -0.04 2.02 1.78 1xnrP1 PRO 41 HG2 -0.16 0.03 0.07 -0.04 2.03 1.92 1xnrP1 PRO 41 HG3 0.08 -0.02 0.01 -0.04 2.03 2.06 1xnrP1 PRO 41 HD2 -0.35 0.29 0.37 -0.04 3.68 3.96 1xnrP1 PRO 41 HD3 -0.41 0.08 0.08 -0.04 3.65 3.37 1xnrP1 ARG 42 H -0.25 0.07 -0.36 -0.55 8.46 7.38 1xnrP1 ARG 42 HA -0.19 0.22 0.75 -0.75 4.34 4.36 1xnrP1 ARG 42 HB2 -0.11 -0.06 0.01 -0.04 1.90 1.70 1xnrP1 ARG 42 HB3 -0.10 0.05 0.11 -0.04 1.80 1.82 1xnrP1 ARG 42 HG2 -0.08 0.04 -0.10 -0.04 1.67 1.48 1xnrP1 ARG 42 HG3 -0.11 -0.05 -0.04 -0.04 1.67 1.43 1xnrP1 ARG 42 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 1xnrP1 ARG 42 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 1xnrP1 LYS 43 H -0.31 0.61 -0.18 -0.55 8.42 7.99 1xnrP1 LYS 43 HA -0.17 -0.04 0.36 -0.75 4.32 3.71 1xnrP1 LYS 43 HB2 -0.56 0.11 0.04 -0.04 1.87 1.42 1xnrP1 LYS 43 HB3 -1.52 -0.02 0.11 -0.04 1.79 0.32 1xnrP1 LYS 43 HG2 -2.34 -0.04 -0.06 -0.04 1.46 -1.01 1xnrP1 LYS 43 HG3 -1.84 0.07 -0.07 -0.04 1.46 -0.43 1xnrP1 LYS 43 HD2 -0.48 -0.16 -0.60 -0.04 1.69 0.40 1xnrP1 LYS 43 HD3 -0.49 0.00 -0.19 -0.04 1.68 0.96 1xnrP1 LYS 43 HE2 -0.58 -0.07 -0.04 -0.04 2.99 2.25 1xnrP1 LYS 43 HE3 -0.49 0.07 -0.00 -0.04 2.99 2.53 1xnrP1 THR 44 H -0.02 -0.05 -0.30 -0.55 8.28 7.36 1xnrP1 THR 44 HA 0.00 0.16 0.39 -0.75 4.39 4.19 1xnrP1 THR 44 HB 0.06 0.01 0.00 -0.04 4.32 4.35 1xnrP1 THR 44 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 1xnrP1 THR 45 H 0.18 -0.04 -0.23 -0.55 8.28 7.65 1xnrP1 THR 45 HA 0.12 0.24 0.69 -0.75 4.39 4.69 1xnrP1 THR 45 HB 0.14 0.04 -0.02 -0.04 4.32 4.43 1xnrP1 THR 45 HG23 0.27 -0.03 -0.17 -0.04 1.22 1.24 1xnrP1 PRO 46 HA 0.20 0.13 0.37 -0.51 4.44 4.63 1xnrP1 PRO 46 HB2 0.07 0.02 0.07 -0.04 2.28 2.40 1xnrP1 PRO 46 HB3 0.09 0.05 0.11 -0.04 2.02 2.22 1xnrP1 PRO 46 HG2 0.08 0.02 -0.07 -0.04 2.03 2.02 1xnrP1 PRO 46 HG3 0.07 0.04 0.04 -0.04 2.03 2.14 1xnrP1 PRO 46 HD2 0.10 0.05 0.17 -0.04 3.68 3.97 1xnrP1 PRO 46 HD3 0.09 0.19 0.17 -0.04 3.65 4.07 1xnrP1 ASP 47 H 0.18 0.02 -0.92 -0.55 8.40 7.13 1xnrP1 ASP 47 HA -0.08 0.18 0.73 -0.75 4.63 4.70 1xnrP1 ASP 47 HB2 0.05 0.05 -0.14 -0.04 2.71 2.64 1xnrP1 ASP 47 HB3 0.14 -0.03 0.08 -0.04 2.70 2.85 1xnrP1 TRP 48 H -0.42 0.27 -0.06 -0.55 7.97 7.21 1xnrP1 TRP 48 HA 0.19 0.16 0.90 -0.75 4.62 5.11 1xnrP1 TRP 48 HB2 0.06 0.01 0.32 -0.04 3.23 3.57 1xnrP1 TRP 48 HB3 0.07 -0.04 0.08 -0.04 3.23 3.29 1xnrP1 TRP 48 HD1 0.05 0.32 -0.02 -0.04 7.22 7.53 1xnrP1 TRP 48 HE1 0.03 0.03 -0.02 -0.04 10.20 10.21 1xnrP1 TRP 48 HE3 0.28 -0.14 -0.16 -0.04 7.59 7.53 1xnrP1 TRP 48 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 1xnrP1 TRP 48 HZ3 0.12 -0.06 -0.08 -0.04 7.13 7.07 1xnrP1 TRP 48 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.12 1xnrP1 LEU 49 H -0.40 0.18 -0.19 -0.55 8.37 7.42 1xnrP1 LEU 49 HA -0.13 0.18 0.60 -0.75 4.35 4.25 1xnrP1 LEU 49 HB2 -0.03 0.04 -0.03 -0.04 1.64 1.58 1xnrP1 LEU 49 HB3 -0.80 -0.02 0.01 -0.04 1.64 0.79 1xnrP1 LEU 49 HG -0.27 -0.01 -0.42 -0.04 1.64 0.90 1xnrP1 LEU 49 HD13 -0.10 0.05 0.05 -0.04 0.93 0.89 1xnrP1 LEU 49 HD23 -0.21 0.03 -0.06 -0.04 0.89 0.61 1xnrP1 LYS 50 H -0.67 0.33 0.22 -0.55 8.42 7.75 1xnrP1 LYS 50 HA -0.29 0.23 0.87 -0.75 4.32 4.37 1xnrP1 LYS 50 HB2 -0.39 0.07 -0.09 -0.04 1.87 1.41 1xnrP1 LYS 50 HB3 -1.15 -0.09 0.02 -0.04 1.79 0.53 1xnrP1 LYS 50 HG2 -0.13 -0.04 0.05 -0.04 1.46 1.31 1xnrP1 LYS 50 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 1xnrP1 LYS 50 HD2 0.06 -0.02 -0.16 -0.04 1.69 1.53 1xnrP1 LYS 50 HD3 -0.12 -0.02 -0.52 -0.04 1.68 0.98 1xnrP1 LYS 50 HE2 -0.02 -0.01 -0.22 -0.04 2.99 2.70 1xnrP1 LYS 50 HE3 0.05 0.05 -0.10 -0.04 2.99 2.94 1xnrP1 VAL 51 H -0.15 0.26 0.15 -0.55 8.24 7.95 1xnrP1 VAL 51 HA -0.10 0.19 0.89 -0.75 4.13 4.36 1xnrP1 VAL 51 HB -0.12 0.03 0.03 -0.04 2.12 2.02 1xnrP1 VAL 51 HG13 -0.08 -0.02 -0.31 -0.04 0.97 0.53 1xnrP1 VAL 51 HG23 -0.13 -0.01 -0.33 -0.04 0.95 0.44 1xnrP1 ASP 52 H -0.03 0.80 0.22 -0.55 8.40 8.84 1xnrP1 ASP 52 HA -0.02 0.09 0.53 -0.75 4.63 4.47 1xnrP1 ASP 52 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 1xnrP1 ASP 52 HB3 0.03 -0.02 0.30 -0.04 2.70 2.97 1xnrP1 VAL 53 H -0.05 0.89 0.31 -0.55 8.24 8.83 1xnrP1 VAL 53 HA -0.07 -0.03 0.24 -0.75 4.13 3.51 1xnrP1 VAL 53 HB -0.08 0.14 0.06 -0.04 2.12 2.20 1xnrP1 VAL 53 HG13 -0.05 0.04 0.17 -0.04 0.97 1.09 1xnrP1 VAL 53 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.74 1xnrP1 GLU 54 H -0.02 0.03 -0.40 -0.55 8.60 7.66 1xnrP1 GLU 54 HA -0.01 0.12 0.45 -0.75 4.29 4.09 1xnrP1 GLU 54 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 1xnrP1 GLU 54 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.96 1xnrP1 GLU 54 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 1xnrP1 GLU 54 HG3 -0.01 -0.02 -0.18 -0.04 2.34 2.08 1xnrP1 ARG 55 H 0.03 0.15 -0.02 -0.55 8.46 8.07 1xnrP1 ARG 55 HA 0.09 0.04 0.38 -0.75 4.34 4.09 1xnrP1 ARG 55 HB2 0.10 0.08 0.18 -0.04 1.90 2.21 1xnrP1 ARG 55 HB3 0.24 -0.02 -0.01 -0.04 1.80 1.97 1xnrP1 ARG 55 HG2 0.03 -0.06 0.06 -0.04 1.67 1.65 1xnrP1 ARG 55 HG3 0.05 -0.01 0.10 -0.04 1.67 1.77 1xnrP1 ARG 55 HD2 0.04 0.01 0.02 -0.04 3.22 3.26 1xnrP1 ARG 55 HD3 0.16 0.02 0.01 -0.04 3.22 3.36 1xnrP1 ALA 56 H 0.05 0.49 -0.20 -0.55 8.40 8.19 1xnrP1 ALA 56 HA 0.11 -0.04 0.24 -0.75 4.34 3.90 1xnrP1 ALA 56 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.28 1xnrP1 ARG 57 H -0.04 0.46 -0.16 -0.55 8.46 8.17 1xnrP1 ARG 57 HA -0.06 -0.04 0.26 -0.75 4.34 3.74 1xnrP1 ARG 57 HB2 0.00 0.21 0.13 -0.04 1.90 2.20 1xnrP1 ARG 57 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.72 1xnrP1 ARG 57 HG2 -0.08 0.13 0.18 -0.04 1.67 1.87 1xnrP1 ARG 57 HG3 -0.04 -0.05 0.09 -0.04 1.67 1.63 1xnrP1 ARG 57 HD2 -0.08 -0.13 0.00 -0.04 3.22 2.98 1xnrP1 ARG 57 HD3 -0.14 0.26 0.01 -0.04 3.22 3.31 1xnrP1 TYR 58 H 0.12 0.29 -0.54 -0.55 8.29 7.61 1xnrP1 TYR 58 HA -0.11 -0.01 0.35 -0.75 4.56 4.04 1xnrP1 TYR 58 HB2 -0.14 -0.05 0.11 -0.04 3.06 2.94 1xnrP1 TYR 58 HB3 -0.17 0.16 0.26 -0.04 2.98 3.18 1xnrP1 TYR 58 HD2 -0.87 -0.02 -0.06 -0.04 7.15 6.15 1xnrP1 TYR 58 HE2 -0.91 -0.02 -0.07 -0.04 6.85 5.81 1xnrP1 TRP 59 H 0.23 0.41 0.09 -0.55 7.97 8.15 1xnrP1 TRP 59 HA -0.28 -0.01 0.34 -0.75 4.62 3.92 1xnrP1 TRP 59 HB2 0.00 0.08 0.07 -0.04 3.23 3.34 1xnrP1 TRP 59 HB3 -0.02 -0.08 -0.09 -0.04 3.23 2.99 1xnrP1 TRP 59 HD1 0.12 0.03 -0.13 -0.04 7.22 7.20 1xnrP1 TRP 59 HE1 0.10 -0.01 -0.08 -0.04 10.20 10.17 1xnrP1 TRP 59 HE3 -0.01 -0.05 -0.05 -0.04 7.59 7.44 1xnrP1 TRP 59 HZ2 0.11 0.03 -0.09 -0.04 7.44 7.45 1xnrP1 TRP 59 HZ3 0.05 0.01 -0.06 -0.04 7.13 7.09 1xnrP1 TRP 59 HH2 0.09 0.01 -0.06 -0.04 7.19 7.19 1xnrP1 LEU 60 H 0.09 0.57 -0.28 -0.55 8.37 8.20 1xnrP1 LEU 60 HA 0.06 0.17 0.34 -0.75 4.35 4.18 1xnrP1 LEU 60 HB2 -0.01 0.14 0.02 -0.04 1.64 1.75 1xnrP1 LEU 60 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.58 1xnrP1 LEU 60 HG 0.02 0.02 -0.16 -0.04 1.64 1.47 1xnrP1 LEU 60 HD13 -0.13 -0.03 -0.16 -0.04 0.93 0.57 1xnrP1 LEU 60 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 1xnrP1 SER 61 H -0.12 0.60 -0.19 -0.55 8.46 8.21 1xnrP1 SER 61 HA -0.08 -0.09 0.28 -0.75 4.49 3.85 1xnrP1 SER 61 HB2 -0.11 -0.16 0.16 -0.04 3.95 3.80 1xnrP1 SER 61 HB3 -0.15 0.18 0.28 -0.04 3.93 4.20 1xnrP1 VAL 62 H -0.18 0.51 -0.81 -0.55 8.24 7.21 1xnrP1 VAL 62 HA -0.10 0.20 0.95 -0.75 4.13 4.42 1xnrP1 VAL 62 HB -0.11 -0.09 0.25 -0.04 2.12 2.12 1xnrP1 VAL 62 HG13 -0.21 -0.01 -0.09 -0.04 0.97 0.61 1xnrP1 VAL 62 HG23 -0.59 0.01 -0.07 -0.04 0.95 0.26 1xnrP1 GLY 63 H -0.00 0.57 0.09 -0.55 8.43 8.54 1xnrP1 GLY 63 HA2 0.03 -0.03 0.34 -0.51 4.01 3.83 1xnrP1 GLY 63 HA3 0.05 0.14 1.00 -0.51 4.01 4.69 1xnrP1 ALA 64 H 0.18 0.24 -0.19 -0.55 8.40 8.09 1xnrP1 ALA 64 HA 0.08 0.11 0.09 -0.75 4.34 3.87 1xnrP1 ALA 64 HB3 0.20 -0.05 -0.35 -0.04 1.41 1.17 1xnrP1 GLN 65 H 0.03 0.42 0.40 -0.55 8.47 8.77 1xnrP1 GLN 65 HA 0.05 0.21 1.03 -0.75 4.36 4.90 1xnrP1 GLN 65 HB2 0.03 0.15 0.14 -0.04 2.15 2.43 1xnrP1 GLN 65 HB3 0.02 -0.10 0.16 -0.04 2.02 2.05 1xnrP1 GLN 65 HG2 0.02 -0.08 0.00 -0.04 2.40 2.30 1xnrP1 GLN 65 HG3 0.03 0.02 0.06 -0.04 2.39 2.45 1xnrP1 GLN 65 HE21 0.02 -0.04 0.01 -0.04 6.97 6.93 1xnrP1 GLN 65 HE22 0.03 -0.04 0.03 -0.04 7.69 7.66 1xnrP1 PRO 66 HA 0.01 0.13 0.67 -0.51 4.44 4.74 1xnrP1 PRO 66 HB2 0.06 0.00 -0.02 -0.04 2.28 2.28 1xnrP1 PRO 66 HB3 0.05 -0.02 0.05 -0.04 2.02 2.05 1xnrP1 PRO 66 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 1xnrP1 PRO 66 HG3 0.17 0.02 0.02 -0.04 2.03 2.20 1xnrP1 PRO 66 HD2 0.07 0.20 0.28 -0.04 3.68 4.19 1xnrP1 PRO 66 HD3 0.07 0.16 -0.06 -0.04 3.65 3.77 1xnrP1 THR 67 H 0.00 0.32 0.30 -0.55 8.28 8.35 1xnrP1 THR 67 HA 0.01 0.17 0.44 -0.75 4.39 4.25 1xnrP1 THR 67 HB -0.01 -0.18 0.15 -0.04 4.32 4.25 1xnrP1 THR 67 HG23 -0.00 -0.02 0.13 -0.04 1.22 1.29 1xnrP1 ASP 68 H -0.00 0.16 0.17 -0.55 8.40 8.18 1xnrP1 ASP 68 HA -0.01 0.19 0.47 -0.75 4.63 4.52 1xnrP1 ASP 68 HB2 -0.01 -0.05 0.21 -0.04 2.71 2.82 1xnrP1 ASP 68 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 1xnrP1 THR 69 H -0.02 0.11 0.02 -0.55 8.28 7.84 1xnrP1 THR 69 HA -0.06 0.08 0.26 -0.75 4.39 3.92 1xnrP1 THR 69 HB -0.07 -0.02 -0.04 -0.04 4.32 4.14 1xnrP1 THR 69 HG23 -0.15 0.02 -0.04 -0.04 1.22 1.00 1xnrP1 ALA 70 H -0.03 -0.05 -0.50 -0.55 8.40 7.27 1xnrP1 ALA 70 HA -0.05 -0.01 0.21 -0.75 4.34 3.74 1xnrP1 ALA 70 HB3 -0.00 0.07 0.11 -0.04 1.41 1.55 1xnrP1 ARG 71 H 0.02 0.56 -0.27 -0.55 8.46 8.21 1xnrP1 ARG 71 HA 0.18 -0.04 0.28 -0.75 4.34 4.00 1xnrP1 ARG 71 HB2 0.01 0.24 0.19 -0.04 1.90 2.29 1xnrP1 ARG 71 HB3 0.00 -0.05 -0.07 -0.04 1.80 1.64 1xnrP1 ARG 71 HG2 0.22 -0.07 0.02 -0.04 1.67 1.79 1xnrP1 ARG 71 HG3 0.04 0.13 0.00 -0.04 1.67 1.81 1xnrP1 ARG 71 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1xnrP1 ARG 71 HD3 -0.26 -0.05 -0.02 -0.04 3.22 2.85 1xnrP1 ARG 72 H -0.02 0.35 -0.11 -0.55 8.46 8.12 1xnrP1 ARG 72 HA -0.01 0.01 0.35 -0.75 4.34 3.94 1xnrP1 ARG 72 HB2 -0.09 0.06 0.21 -0.04 1.90 2.04 1xnrP1 ARG 72 HB3 -0.06 0.00 -0.00 -0.04 1.80 1.70 1xnrP1 ARG 72 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 1xnrP1 ARG 72 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.62 1xnrP1 ARG 72 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1xnrP1 ARG 72 HD3 -0.06 -0.09 0.01 -0.04 3.22 3.04 1xnrP1 LEU 73 H -0.13 0.36 -0.04 -0.55 8.37 8.01 1xnrP1 LEU 73 HA -0.13 -0.01 0.31 -0.75 4.35 3.76 1xnrP1 LEU 73 HB2 -0.14 0.10 0.05 -0.04 1.64 1.61 1xnrP1 LEU 73 HB3 -0.20 -0.02 -0.04 -0.04 1.64 1.34 1xnrP1 LEU 73 HG -0.32 0.15 0.01 -0.04 1.64 1.44 1xnrP1 LEU 73 HD13 -0.43 -0.03 -0.14 -0.04 0.93 0.29 1xnrP1 LEU 73 HD23 -0.78 -0.01 -0.03 -0.04 0.89 0.02 1xnrP1 LEU 74 H -0.03 0.76 -0.13 -0.55 8.37 8.42 1xnrP1 LEU 74 HA -0.08 -0.05 0.28 -0.75 4.35 3.74 1xnrP1 LEU 74 HB2 0.08 0.10 0.06 -0.04 1.64 1.84 1xnrP1 LEU 74 HB3 -0.13 -0.09 -0.10 -0.04 1.64 1.28 1xnrP1 LEU 74 HG -0.04 0.04 -0.13 -0.04 1.64 1.47 1xnrP1 LEU 74 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.65 1xnrP1 LEU 74 HD23 -0.10 -0.03 -0.11 -0.04 0.89 0.62 1xnrP1 ARG 75 H 0.15 1.26 0.05 -0.55 8.46 9.36 1xnrP1 ARG 75 HA 0.33 -0.11 0.49 -0.75 4.34 4.29 1xnrP1 ARG 75 HB2 0.16 -0.01 0.10 -0.04 1.90 2.12 1xnrP1 ARG 75 HB3 0.06 0.09 0.22 -0.04 1.80 2.13 1xnrP1 ARG 75 HG2 0.05 0.00 -0.11 -0.04 1.67 1.57 1xnrP1 ARG 75 HG3 0.11 -0.02 0.05 -0.04 1.67 1.77 1xnrP1 ARG 75 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1xnrP1 ARG 75 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1xnrP1 GLN 76 H 0.01 0.77 0.08 -0.55 8.47 8.78 1xnrP1 GLN 76 HA -0.00 -0.02 0.37 -0.75 4.36 3.95 1xnrP1 GLN 76 HB2 -0.06 0.14 0.12 -0.04 2.15 2.31 1xnrP1 GLN 76 HB3 -0.06 -0.05 -0.00 -0.04 2.02 1.87 1xnrP1 GLN 76 HG2 0.02 -0.03 0.03 -0.04 2.40 2.37 1xnrP1 GLN 76 HG3 0.00 0.09 -0.03 -0.04 2.39 2.41 1xnrP1 GLN 76 HE21 0.08 -0.02 -0.08 -0.04 6.97 6.91 1xnrP1 GLN 76 HE22 0.00 -0.05 -0.17 -0.04 7.69 7.43 1xnrP1 ALA 77 H -0.06 0.45 -0.44 -0.55 8.40 7.81 1xnrP1 ALA 77 HA -0.10 0.05 0.55 -0.75 4.34 4.08 1xnrP1 ALA 77 HB3 -0.12 -0.02 0.04 -0.04 1.41 1.27 1xnrP1 GLY 78 H -0.01 0.81 -0.50 -0.55 8.43 8.18 1xnrP1 GLY 78 HA2 0.04 0.09 0.32 -0.51 4.01 3.94 1xnrP1 GLY 78 HA3 -0.01 -0.07 0.29 -0.51 4.01 3.71 1xnrP1 VAL 79 H -0.10 0.46 -0.05 -0.55 8.24 8.00 1xnrP1 VAL 79 HA -0.18 0.02 0.32 -0.75 4.13 3.53 1xnrP1 VAL 79 HB -1.02 -0.12 -0.03 -0.04 2.12 0.90 1xnrP1 VAL 79 HG13 -0.47 -0.02 -0.20 -0.04 0.97 0.25 1xnrP1 VAL 79 HG23 -0.22 0.13 -0.01 -0.04 0.95 0.82 1xnrP1 PHE 80 H -0.34 0.07 -0.06 -0.55 8.34 7.45 1xnrP1 PHE 80 HA -0.01 0.11 0.59 -0.75 4.62 4.56 1xnrP1 PHE 80 HB2 -0.01 -0.04 -0.04 -0.04 3.15 3.02 1xnrP1 PHE 80 HB3 -0.01 0.04 0.02 -0.04 3.06 3.07 1xnrP1 PHE 80 HD2 -0.01 0.03 0.02 -0.04 7.28 7.28 1xnrP1 PHE 80 HE2 -0.02 0.04 -0.06 -0.04 7.38 7.31 1xnrP1 PHE 80 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 1xnrP1 ARG 81 H 0.07 0.22 -0.00 -0.55 8.46 8.20 1xnrP1 ARG 81 HA 0.06 0.19 0.87 -0.75 4.34 4.71 1xnrP1 ARG 81 HB2 0.01 0.23 -0.02 -0.04 1.90 2.08 1xnrP1 ARG 81 HB3 0.02 -0.00 0.22 -0.04 1.80 2.00 1xnrP1 ARG 81 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1xnrP1 ARG 81 HG3 0.02 -0.14 -0.09 -0.04 1.67 1.41 1xnrP1 ARG 81 HD2 0.03 0.05 0.06 -0.04 3.22 3.32 1xnrP1 ARG 81 HD3 0.01 0.08 0.00 -0.04 3.22 3.27 1xnrP1 GLN 82 H 0.06 0.26 -0.21 -0.55 8.47 8.03 1xnrP1 GLN 82 HA 0.03 0.08 0.33 -0.75 4.36 4.04 1xnrP1 GLN 82 HB2 0.00 0.00 0.14 -0.04 2.15 2.25 1xnrP1 GLN 82 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1xnrP1 GLN 82 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 1xnrP1 GLN 82 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1xnrP1 GLN 82 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 1xnrP1 GLN 82 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 1xnrP1 GLU 83 H 0.02 1.26 -0.33 -0.55 8.60 9.00 1xnrP1 GLU 83 HA 0.01 0.11 0.35 -0.75 4.29 4.01 1xnrP1 GLU 83 HB2 0.01 0.00 -0.16 -0.04 2.09 1.90 1xnrP1 GLU 83 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1xnrP1 GLU 83 HG2 0.01 0.02 -0.63 -0.04 2.34 1.70 1xnrP1 GLU 83 HG3 0.01 -0.02 -0.13 -0.04 2.34 2.15