============================================================================= 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 20 0.840 266.291 115.877 -8.913 -99.200 -91.000 TYR 22 0.840 264.669 108.231 1.212 -99.200 -91.000 TYR 58 0.840 276.853 120.681 6.192 -99.200 -91.000 TRP 63 1.040 271.456 117.044 7.499 -99.200 -91.000 TRP6 63 1.020 271.854 118.270 5.510 -99.200 -91.000 TYR 86 0.840 244.062 101.924 15.441 -99.200 -91.000 HIS 91 0.900 252.583 101.946 9.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnrM1 ALA 2 HA 0.01 -0.02 0.08 -0.75 4.34 3.65 1xnrM1 ALA 2 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1xnrM1 ARG 3 H 0.01 0.12 0.06 -0.55 8.46 8.10 1xnrM1 ARG 3 HA 0.02 0.49 0.46 -0.75 4.34 4.57 1xnrM1 ARG 3 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 1xnrM1 ARG 3 HB3 0.01 -0.08 0.12 -0.04 1.80 1.81 1xnrM1 ARG 3 HG2 0.02 0.05 -0.11 -0.04 1.67 1.58 1xnrM1 ARG 3 HG3 0.02 0.08 -0.07 -0.04 1.67 1.65 1xnrM1 ARG 3 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1xnrM1 ARG 3 HD3 0.01 -0.08 0.01 -0.04 3.22 3.12 1xnrM1 ILE 4 H 0.04 -0.05 -0.16 -0.55 8.25 7.53 1xnrM1 ILE 4 HA 0.04 0.20 0.82 -0.75 4.18 4.49 1xnrM1 ILE 4 HB 0.07 -0.12 0.14 -0.04 1.89 1.93 1xnrM1 ILE 4 HG12 0.05 0.06 0.02 -0.04 1.49 1.58 1xnrM1 ILE 4 HG13 0.04 0.27 -0.01 -0.04 1.21 1.47 1xnrM1 ILE 4 HG23 0.09 -0.03 0.01 -0.04 0.93 0.95 1xnrM1 ILE 4 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.80 1xnrM1 ALA 5 H 0.08 0.02 0.08 -0.55 8.40 8.03 1xnrM1 ALA 5 HA 0.06 0.13 0.35 -0.75 4.34 4.12 1xnrM1 ALA 5 HB3 0.09 -0.02 0.09 -0.04 1.41 1.53 1xnrM1 GLY 6 H 0.05 0.08 0.12 -0.55 8.43 8.13 1xnrM1 GLY 6 HA2 0.03 0.07 0.40 -0.51 4.01 4.00 1xnrM1 GLY 6 HA3 0.03 -0.05 0.37 -0.51 4.01 3.85 1xnrM1 VAL 7 H 0.02 0.13 0.16 -0.55 8.24 8.00 1xnrM1 VAL 7 HA 0.02 0.05 0.33 -0.75 4.13 3.78 1xnrM1 VAL 7 HB 0.01 0.01 0.18 -0.04 2.12 2.29 1xnrM1 VAL 7 HG13 0.01 -0.02 0.00 -0.04 0.97 0.92 1xnrM1 VAL 7 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.62 1xnrM1 GLU 8 H 0.04 0.91 -0.59 -0.55 8.60 8.41 1xnrM1 GLU 8 HA 0.05 0.10 0.52 -0.75 4.29 4.20 1xnrM1 GLU 8 HB2 0.06 -0.05 -0.06 -0.04 2.09 2.00 1xnrM1 GLU 8 HB3 0.08 -0.04 -0.03 -0.04 1.99 1.96 1xnrM1 GLU 8 HG2 0.06 0.20 -0.30 -0.04 2.34 2.27 1xnrM1 GLU 8 HG3 0.09 -0.21 0.01 -0.04 2.34 2.19 1xnrM1 ILE 9 H 0.05 0.11 -0.05 -0.55 8.25 7.82 1xnrM1 ILE 9 HA 0.02 0.08 0.30 -0.75 4.18 3.83 1xnrM1 ILE 9 HB 0.00 -0.03 0.06 -0.04 1.89 1.88 1xnrM1 ILE 9 HG12 0.01 -0.02 -0.14 -0.04 1.49 1.30 1xnrM1 ILE 9 HG13 0.02 0.10 -1.00 -0.04 1.21 0.30 1xnrM1 ILE 9 HG23 0.01 0.10 0.08 -0.04 0.93 1.08 1xnrM1 ILE 9 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 1xnrM1 PRO 10 HA -0.18 0.09 0.57 -0.51 4.44 4.41 1xnrM1 PRO 10 HB2 -0.08 -0.21 -0.12 -0.04 2.28 1.83 1xnrM1 PRO 10 HB3 -0.02 0.34 -0.00 -0.04 2.02 2.30 1xnrM1 PRO 10 HG2 -0.00 0.01 -0.05 -0.04 2.03 1.95 1xnrM1 PRO 10 HG3 0.04 0.03 -0.16 -0.04 2.03 1.89 1xnrM1 PRO 10 HD2 0.02 0.17 -0.08 -0.04 3.68 3.75 1xnrM1 PRO 10 HD3 0.05 0.03 -0.03 -0.04 3.65 3.65 1xnrM1 ARG 11 H -0.18 0.22 0.19 -0.55 8.46 8.13 1xnrM1 ARG 11 HA -0.05 0.01 0.50 -0.75 4.34 4.05 1xnrM1 ARG 11 HB2 -0.04 0.30 -0.38 -0.04 1.90 1.74 1xnrM1 ARG 11 HB3 -0.05 0.03 -0.12 -0.04 1.80 1.62 1xnrM1 ARG 11 HG2 -0.03 -0.03 -0.18 -0.04 1.67 1.39 1xnrM1 ARG 11 HG3 -0.02 -0.09 0.03 -0.04 1.67 1.55 1xnrM1 ARG 11 HD2 -0.02 0.12 -0.06 -0.04 3.22 3.22 1xnrM1 ARG 11 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 1xnrM1 ASN 12 H -0.03 0.14 0.06 -0.55 8.53 8.15 1xnrM1 ASN 12 HA -0.02 -0.10 0.34 -0.75 4.76 4.23 1xnrM1 ASN 12 HB2 -0.02 0.02 -0.01 -0.04 2.88 2.83 1xnrM1 ASN 12 HB3 -0.04 0.20 -0.28 -0.04 2.79 2.63 1xnrM1 ASN 12 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 1xnrM1 ASN 12 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.68 1xnrM1 LYS 13 H -0.07 -0.01 -0.92 -0.55 8.42 6.86 1xnrM1 LYS 13 HA -0.03 0.24 0.62 -0.75 4.32 4.39 1xnrM1 LYS 13 HB2 -0.14 0.13 0.04 -0.04 1.87 1.86 1xnrM1 LYS 13 HB3 -0.07 -0.29 0.03 -0.04 1.79 1.42 1xnrM1 LYS 13 HG2 -0.02 0.02 -0.11 -0.04 1.46 1.30 1xnrM1 LYS 13 HG3 -0.00 0.01 -0.12 -0.04 1.46 1.30 1xnrM1 LYS 13 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 1xnrM1 LYS 13 HD3 -0.07 0.04 -0.02 -0.04 1.68 1.59 1xnrM1 LYS 13 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1xnrM1 LYS 13 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 1xnrM1 ARG 14 H -0.03 0.05 -0.17 -0.55 8.46 7.76 1xnrM1 ARG 14 HA -0.00 0.11 0.22 -0.75 4.34 3.91 1xnrM1 ARG 14 HB2 0.00 0.26 0.12 -0.04 1.90 2.25 1xnrM1 ARG 14 HB3 0.01 -0.08 -0.31 -0.04 1.80 1.37 1xnrM1 ARG 14 HG2 0.02 -0.22 -0.23 -0.04 1.67 1.19 1xnrM1 ARG 14 HG3 0.01 0.13 -0.21 -0.04 1.67 1.56 1xnrM1 ARG 14 HD2 0.02 0.00 -0.06 -0.04 3.22 3.13 1xnrM1 ARG 14 HD3 0.02 -0.09 -0.07 -0.04 3.22 3.04 1xnrM1 VAL 15 H 0.00 0.30 0.03 -0.55 8.24 8.03 1xnrM1 VAL 15 HA 0.02 -0.03 0.29 -0.75 4.13 3.65 1xnrM1 VAL 15 HB 0.02 0.09 0.14 -0.04 2.12 2.33 1xnrM1 VAL 15 HG13 0.04 0.01 -0.17 -0.04 0.97 0.80 1xnrM1 VAL 15 HG23 0.01 0.16 -0.01 -0.04 0.95 1.07 1xnrM1 ASP 16 H 0.03 0.29 -0.05 -0.55 8.40 8.12 1xnrM1 ASP 16 HA 0.06 0.05 0.41 -0.75 4.63 4.39 1xnrM1 ASP 16 HB2 0.04 0.01 -0.02 -0.04 2.71 2.69 1xnrM1 ASP 16 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 1xnrM1 VAL 17 H 0.04 0.20 0.04 -0.55 8.24 7.97 1xnrM1 VAL 17 HA 0.08 0.02 0.30 -0.75 4.13 3.77 1xnrM1 VAL 17 HB 0.05 0.01 -0.01 -0.04 2.12 2.13 1xnrM1 VAL 17 HG13 0.13 0.01 -0.12 -0.04 0.97 0.95 1xnrM1 VAL 17 HG23 0.04 0.00 0.03 -0.04 0.95 0.98 1xnrM1 ALA 18 H 0.04 0.40 -0.71 -0.55 8.40 7.59 1xnrM1 ALA 18 HA -0.08 0.06 0.36 -0.75 4.34 3.92 1xnrM1 ALA 18 HB3 -0.04 -0.08 -0.21 -0.04 1.41 1.04 1xnrM1 LEU 19 H 0.08 0.78 -0.02 -0.55 8.37 8.66 1xnrM1 LEU 19 HA 0.10 -0.01 0.36 -0.75 4.35 4.04 1xnrM1 LEU 19 HB2 0.09 0.09 0.10 -0.04 1.64 1.88 1xnrM1 LEU 19 HB3 0.12 -0.10 -0.02 -0.04 1.64 1.60 1xnrM1 LEU 19 HG 0.07 0.25 -0.02 -0.04 1.64 1.91 1xnrM1 LEU 19 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.90 1xnrM1 LEU 19 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 1xnrM1 THR 20 H 0.14 0.35 -0.61 -0.55 8.28 7.61 1xnrM1 THR 20 HA 0.02 -0.05 0.03 -0.75 4.39 3.65 1xnrM1 THR 20 HB 0.16 0.42 0.09 -0.04 4.32 4.94 1xnrM1 THR 20 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.95 1xnrM1 TYR 21 H 0.50 0.36 -0.43 -0.55 8.29 8.17 1xnrM1 TYR 21 HA 0.03 0.05 0.34 -0.75 4.56 4.23 1xnrM1 TYR 21 HB2 0.03 0.11 0.05 -0.04 3.06 3.20 1xnrM1 TYR 21 HB3 0.03 -0.06 0.06 -0.04 2.98 2.97 1xnrM1 TYR 21 HD2 0.02 0.05 0.06 -0.04 7.15 7.23 1xnrM1 TYR 21 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1xnrM1 ILE 22 H 0.12 0.51 -0.58 -0.55 8.25 7.75 1xnrM1 ILE 22 HA 0.12 0.01 0.57 -0.75 4.18 4.12 1xnrM1 ILE 22 HB 0.08 0.14 0.08 -0.04 1.89 2.15 1xnrM1 ILE 22 HG12 0.12 -0.07 0.04 -0.04 1.49 1.54 1xnrM1 ILE 22 HG13 0.10 -0.07 0.02 -0.04 1.21 1.23 1xnrM1 ILE 22 HG23 0.11 -0.09 0.03 -0.04 0.93 0.94 1xnrM1 ILE 22 HD13 0.12 0.01 0.05 -0.04 0.88 1.02 1xnrM1 TYR 23 H 0.19 0.00 0.21 -0.55 8.29 8.14 1xnrM1 TYR 23 HA -0.02 0.24 0.41 -0.75 4.56 4.43 1xnrM1 TYR 23 HB2 0.00 0.05 0.21 -0.04 3.06 3.27 1xnrM1 TYR 23 HB3 0.00 -0.40 0.26 -0.04 2.98 2.81 1xnrM1 TYR 23 HD2 -0.02 0.03 -0.02 -0.04 7.15 7.11 1xnrM1 TYR 23 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.73 1xnrM1 GLY 24 H 0.02 -0.13 0.01 -0.55 8.43 7.78 1xnrM1 GLY 24 HA2 -0.34 0.20 0.59 -0.51 4.01 3.95 1xnrM1 GLY 24 HA3 -0.16 -0.01 0.30 -0.51 4.01 3.63 1xnrM1 ILE 25 H -0.07 0.17 -0.53 -0.55 8.25 7.26 1xnrM1 ILE 25 HA -0.30 0.06 0.77 -0.75 4.18 3.96 1xnrM1 ILE 25 HB 0.01 0.22 -0.01 -0.04 1.89 2.07 1xnrM1 ILE 25 HG12 -0.12 0.00 -0.16 -0.04 1.49 1.17 1xnrM1 ILE 25 HG13 0.00 -0.18 -0.21 -0.04 1.21 0.78 1xnrM1 ILE 25 HG23 -0.02 -0.06 -0.38 -0.04 0.93 0.43 1xnrM1 ILE 25 HD13 0.18 0.00 -0.06 -0.04 0.88 0.97 1xnrM1 GLY 26 H -0.18 0.07 0.17 -0.55 8.43 7.95 1xnrM1 GLY 26 HA2 -0.07 0.28 0.64 -0.51 4.01 4.36 1xnrM1 GLY 26 HA3 -0.11 0.05 0.31 -0.51 4.01 3.75 1xnrM1 LYS 27 H -0.04 0.25 0.12 -0.55 8.42 8.20 1xnrM1 LYS 27 HA -0.00 0.05 0.31 -0.75 4.32 3.92 1xnrM1 LYS 27 HB2 -0.03 0.01 0.14 -0.04 1.87 1.95 1xnrM1 LYS 27 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1xnrM1 LYS 27 HG2 -0.01 0.02 0.06 -0.04 1.46 1.50 1xnrM1 LYS 27 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1xnrM1 LYS 27 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1xnrM1 LYS 27 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1xnrM1 LYS 27 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 1xnrM1 LYS 27 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1xnrM1 ALA 28 H -0.06 0.03 -0.48 -0.55 8.40 7.35 1xnrM1 ALA 28 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1xnrM1 ALA 28 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1xnrM1 ARG 29 H -0.18 0.12 0.05 -0.55 8.46 7.90 1xnrM1 ARG 29 HA -0.00 0.05 0.35 -0.75 4.34 3.99 1xnrM1 ARG 29 HB2 -0.50 -0.12 0.14 -0.04 1.90 1.38 1xnrM1 ARG 29 HB3 -1.26 0.03 0.01 -0.04 1.80 0.54 1xnrM1 ARG 29 HG2 -0.72 0.02 0.06 -0.04 1.67 0.99 1xnrM1 ARG 29 HG3 -0.48 -0.05 0.10 -0.04 1.67 1.20 1xnrM1 ARG 29 HD2 -0.85 0.26 0.08 -0.04 3.22 2.67 1xnrM1 ARG 29 HD3 -2.65 -0.03 -0.04 -0.04 3.22 0.46 1xnrM1 ALA 30 H -0.02 0.40 -0.62 -0.55 8.40 7.61 1xnrM1 ALA 30 HA 0.14 0.04 0.36 -0.75 4.34 4.12 1xnrM1 ALA 30 HB3 0.04 0.00 -0.02 -0.04 1.41 1.40 1xnrM1 LYS 31 H 0.04 0.39 0.06 -0.55 8.42 8.36 1xnrM1 LYS 31 HA 0.04 -0.05 0.33 -0.75 4.32 3.89 1xnrM1 LYS 31 HB2 0.03 0.11 0.24 -0.04 1.87 2.20 1xnrM1 LYS 31 HB3 0.04 0.08 0.08 -0.04 1.79 1.94 1xnrM1 LYS 31 HG2 0.03 -0.00 0.00 -0.04 1.46 1.45 1xnrM1 LYS 31 HG3 0.02 -0.06 0.09 -0.04 1.46 1.47 1xnrM1 LYS 31 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1xnrM1 LYS 31 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1xnrM1 LYS 31 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1xnrM1 LYS 31 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1xnrM1 GLU 32 H 0.12 0.26 -0.81 -0.55 8.60 7.63 1xnrM1 GLU 32 HA 0.10 0.02 0.44 -0.75 4.29 4.10 1xnrM1 GLU 32 HB2 0.18 -0.01 -0.01 -0.04 2.09 2.21 1xnrM1 GLU 32 HB3 0.40 0.11 0.21 -0.04 1.99 2.67 1xnrM1 GLU 32 HG2 0.33 0.03 -0.13 -0.04 2.34 2.53 1xnrM1 GLU 32 HG3 0.19 -0.02 -0.01 -0.04 2.34 2.45 1xnrM1 ALA 33 H 0.50 0.51 0.18 -0.55 8.40 9.04 1xnrM1 ALA 33 HA -0.17 -0.01 0.25 -0.75 4.34 3.66 1xnrM1 ALA 33 HB3 0.47 -0.01 0.09 -0.04 1.41 1.92 1xnrM1 LEU 34 H 0.09 0.75 -0.48 -0.55 8.37 8.18 1xnrM1 LEU 34 HA 0.01 -0.05 0.29 -0.75 4.35 3.85 1xnrM1 LEU 34 HB2 0.05 0.08 -0.11 -0.04 1.64 1.61 1xnrM1 LEU 34 HB3 0.02 0.06 -0.15 -0.04 1.64 1.53 1xnrM1 LEU 34 HG 0.03 -0.16 -0.11 -0.04 1.64 1.36 1xnrM1 LEU 34 HD13 0.02 0.03 -0.29 -0.04 0.93 0.65 1xnrM1 LEU 34 HD23 0.07 -0.03 -0.22 -0.04 0.89 0.67 1xnrM1 GLU 35 H 0.00 0.56 -0.00 -0.55 8.60 8.61 1xnrM1 GLU 35 HA -0.03 0.05 0.56 -0.75 4.29 4.11 1xnrM1 GLU 35 HB2 0.00 0.00 0.17 -0.04 2.09 2.22 1xnrM1 GLU 35 HB3 -0.00 0.08 0.23 -0.04 1.99 2.26 1xnrM1 GLU 35 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 1xnrM1 GLU 35 HG3 -0.02 -0.01 -0.14 -0.04 2.34 2.12 1xnrM1 LYS 36 H -0.09 0.66 -0.04 -0.55 8.42 8.39 1xnrM1 LYS 36 HA -0.12 0.03 0.36 -0.75 4.32 3.83 1xnrM1 LYS 36 HB2 -0.09 -0.04 -0.02 -0.04 1.87 1.69 1xnrM1 LYS 36 HB3 -0.53 0.01 -0.07 -0.04 1.79 1.16 1xnrM1 LYS 36 HG2 -0.21 0.02 0.12 -0.04 1.46 1.35 1xnrM1 LYS 36 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.38 1xnrM1 LYS 36 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 1xnrM1 LYS 36 HD3 0.20 0.00 -0.02 -0.04 1.68 1.82 1xnrM1 LYS 36 HE2 0.09 0.02 0.01 -0.04 2.99 3.07 1xnrM1 LYS 36 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1xnrM1 THR 37 H -0.15 -0.03 -1.44 -0.55 8.28 6.12 1xnrM1 THR 37 HA -0.18 0.10 0.68 -0.75 4.39 4.23 1xnrM1 THR 37 HB -0.14 0.29 0.04 -0.04 4.32 4.47 1xnrM1 THR 37 HG23 -0.06 -0.09 -0.03 -0.04 1.22 1.00 1xnrM1 GLY 38 H -0.08 0.36 0.09 -0.55 8.43 8.26 1xnrM1 GLY 38 HA2 -0.04 0.01 0.42 -0.51 4.01 3.90 1xnrM1 GLY 38 HA3 -0.04 0.02 0.45 -0.51 4.01 3.93 1xnrM1 ILE 39 H -0.04 0.15 -0.51 -0.55 8.25 7.31 1xnrM1 ILE 39 HA -0.01 -0.05 0.44 -0.75 4.18 3.80 1xnrM1 ILE 39 HB -0.00 -0.00 -0.02 -0.04 1.89 1.82 1xnrM1 ILE 39 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.39 1xnrM1 ILE 39 HG13 -0.03 0.15 -0.05 -0.04 1.21 1.25 1xnrM1 ILE 39 HG23 0.00 0.07 -0.02 -0.04 0.93 0.94 1xnrM1 ILE 39 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 1xnrM1 ASN 40 H -0.00 0.05 0.19 -0.55 8.53 8.22 1xnrM1 ASN 40 HA -0.00 0.12 0.44 -0.75 4.76 4.56 1xnrM1 ASN 40 HB2 -0.00 0.08 0.13 -0.04 2.88 3.05 1xnrM1 ASN 40 HB3 0.00 -0.06 0.08 -0.04 2.79 2.77 1xnrM1 ASN 40 HD21 0.00 0.02 -0.10 -0.04 7.03 6.91 1xnrM1 ASN 40 HD22 0.00 0.04 -0.08 -0.04 7.74 7.65 1xnrM1 PRO 41 HA 0.02 0.16 0.60 -0.51 4.44 4.71 1xnrM1 PRO 41 HB2 0.02 0.00 -0.01 -0.04 2.28 2.25 1xnrM1 PRO 41 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 1xnrM1 PRO 41 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 1xnrM1 PRO 41 HG3 0.01 0.18 -0.04 -0.04 2.03 2.14 1xnrM1 PRO 41 HD2 0.01 -0.01 0.22 -0.04 3.68 3.86 1xnrM1 PRO 41 HD3 0.00 0.22 0.23 -0.04 3.65 4.06 1xnrM1 ALA 42 H 0.01 0.18 -0.02 -0.55 8.40 8.02 1xnrM1 ALA 42 HA 0.01 0.06 0.26 -0.75 4.34 3.91 1xnrM1 ALA 42 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1xnrM1 THR 43 H 0.01 0.14 -0.95 -0.55 8.28 6.93 1xnrM1 THR 43 HA 0.00 0.12 0.58 -0.75 4.39 4.34 1xnrM1 THR 43 HB 0.00 0.06 -0.09 -0.04 4.32 4.25 1xnrM1 THR 43 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.05 1xnrM1 ARG 44 H -0.00 0.16 0.10 -0.55 8.46 8.17 1xnrM1 ARG 44 HA -0.01 0.12 0.17 -0.75 4.34 3.87 1xnrM1 ARG 44 HB2 -0.00 0.05 0.09 -0.04 1.90 1.99 1xnrM1 ARG 44 HB3 -0.01 -0.20 -0.12 -0.04 1.80 1.43 1xnrM1 ARG 44 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1xnrM1 ARG 44 HG3 -0.01 0.17 -0.14 -0.04 1.67 1.66 1xnrM1 ARG 44 HD2 -0.00 -0.09 0.06 -0.04 3.22 3.14 1xnrM1 ARG 44 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 1xnrM1 VAL 45 H -0.02 0.07 -0.10 -0.55 8.24 7.64 1xnrM1 VAL 45 HA -0.00 0.17 0.38 -0.75 4.13 3.93 1xnrM1 VAL 45 HB -0.03 -0.21 0.00 -0.04 2.12 1.85 1xnrM1 VAL 45 HG13 -0.01 0.11 -0.03 -0.04 0.97 1.01 1xnrM1 VAL 45 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.76 1xnrM1 LYS 46 H -0.01 0.01 -0.26 -0.55 8.42 7.61 1xnrM1 LYS 46 HA -0.01 0.16 0.38 -0.75 4.32 4.10 1xnrM1 LYS 46 HB2 -0.01 0.10 0.10 -0.04 1.87 2.02 1xnrM1 LYS 46 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.77 1xnrM1 LYS 46 HG2 -0.01 -0.16 -0.06 -0.04 1.46 1.19 1xnrM1 LYS 46 HG3 -0.01 0.08 -0.29 -0.04 1.46 1.20 1xnrM1 LYS 46 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1xnrM1 LYS 46 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 1xnrM1 LYS 46 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 1xnrM1 LYS 46 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1xnrM1 ASP 47 H -0.00 0.28 -0.92 -0.55 8.40 7.21 1xnrM1 ASP 47 HA -0.00 0.21 0.78 -0.75 4.63 4.86 1xnrM1 ASP 47 HB2 -0.00 0.03 -0.03 -0.04 2.71 2.67 1xnrM1 ASP 47 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.74 1xnrM1 LEU 48 H -0.00 0.47 -0.22 -0.55 8.37 8.07 1xnrM1 LEU 48 HA 0.00 -0.01 0.47 -0.75 4.35 4.06 1xnrM1 LEU 48 HB2 0.00 0.27 0.19 -0.04 1.64 2.06 1xnrM1 LEU 48 HB3 0.00 -0.02 -0.15 -0.04 1.64 1.43 1xnrM1 LEU 48 HG 0.01 -0.04 -0.03 -0.04 1.64 1.53 1xnrM1 LEU 48 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1xnrM1 LEU 48 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1xnrM1 THR 49 H 0.00 0.09 0.19 -0.55 8.28 8.02 1xnrM1 THR 49 HA 0.00 0.16 0.50 -0.75 4.39 4.30 1xnrM1 THR 49 HB -0.00 -0.14 0.24 -0.04 4.32 4.37 1xnrM1 THR 49 HG23 -0.00 -0.13 0.03 -0.04 1.22 1.08 1xnrM1 GLU 50 H 0.00 0.24 0.18 -0.55 8.60 8.48 1xnrM1 GLU 50 HA 0.00 0.11 0.26 -0.75 4.29 3.91 1xnrM1 GLU 50 HB2 0.00 0.07 0.12 -0.04 2.09 2.24 1xnrM1 GLU 50 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 1xnrM1 GLU 50 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1xnrM1 GLU 50 HG3 0.00 0.00 -0.12 -0.04 2.34 2.18 1xnrM1 ALA 51 H 0.00 -0.06 -0.69 -0.55 8.40 7.11 1xnrM1 ALA 51 HA 0.00 0.11 0.39 -0.75 4.34 4.09 1xnrM1 ALA 51 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1xnrM1 GLU 52 H -0.00 0.09 0.03 -0.55 8.60 8.18 1xnrM1 GLU 52 HA -0.00 0.04 0.45 -0.75 4.29 4.03 1xnrM1 GLU 52 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 1xnrM1 GLU 52 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 1xnrM1 GLU 52 HG2 -0.01 0.10 0.07 -0.04 2.34 2.47 1xnrM1 GLU 52 HG3 -0.00 -0.11 0.15 -0.04 2.34 2.34 1xnrM1 VAL 53 H 0.01 0.56 -0.23 -0.55 8.24 8.03 1xnrM1 VAL 53 HA 0.02 -0.02 0.25 -0.75 4.13 3.63 1xnrM1 VAL 53 HB 0.01 0.09 -0.09 -0.04 2.12 2.09 1xnrM1 VAL 53 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 1xnrM1 VAL 53 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 1xnrM1 VAL 54 H 0.01 0.24 -1.07 -0.55 8.24 6.86 1xnrM1 VAL 54 HA 0.01 0.12 0.75 -0.75 4.13 4.26 1xnrM1 VAL 54 HB 0.01 0.04 0.25 -0.04 2.12 2.38 1xnrM1 VAL 54 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1xnrM1 VAL 54 HG23 0.01 0.07 0.04 -0.04 0.95 1.03 1xnrM1 ARG 55 H 0.01 0.27 0.20 -0.55 8.46 8.38 1xnrM1 ARG 55 HA 0.01 0.02 0.38 -0.75 4.34 3.99 1xnrM1 ARG 55 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.00 1xnrM1 ARG 55 HB3 -0.01 -0.04 0.24 -0.04 1.80 1.95 1xnrM1 ARG 55 HG2 -0.03 0.02 -0.07 -0.04 1.67 1.55 1xnrM1 ARG 55 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.65 1xnrM1 ARG 55 HD2 -0.04 0.10 0.11 -0.04 3.22 3.35 1xnrM1 ARG 55 HD3 -0.04 0.02 0.05 -0.04 3.22 3.21 1xnrM1 LEU 56 H 0.02 0.76 -0.07 -0.55 8.37 8.53 1xnrM1 LEU 56 HA 0.04 0.04 0.34 -0.75 4.35 4.02 1xnrM1 LEU 56 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.56 1xnrM1 LEU 56 HB3 0.04 -0.00 -0.09 -0.04 1.64 1.55 1xnrM1 LEU 56 HG 0.05 0.03 -0.12 -0.04 1.64 1.55 1xnrM1 LEU 56 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.79 1xnrM1 LEU 56 HD23 0.13 -0.02 -0.19 -0.04 0.89 0.77 1xnrM1 ARG 57 H 0.04 0.18 -0.50 -0.55 8.46 7.62 1xnrM1 ARG 57 HA 0.06 -0.10 0.34 -0.75 4.34 3.88 1xnrM1 ARG 57 HB2 0.03 0.42 0.28 -0.04 1.90 2.59 1xnrM1 ARG 57 HB3 0.02 -0.06 0.32 -0.04 1.80 2.04 1xnrM1 ARG 57 HG2 0.02 -0.07 -0.14 -0.04 1.67 1.44 1xnrM1 ARG 57 HG3 0.04 -0.10 0.06 -0.04 1.67 1.62 1xnrM1 ARG 57 HD2 0.02 -0.09 0.06 -0.04 3.22 3.16 1xnrM1 ARG 57 HD3 0.02 0.02 0.06 -0.04 3.22 3.28 1xnrM1 GLU 58 H 0.02 0.58 0.04 -0.55 8.60 8.70 1xnrM1 GLU 58 HA -0.00 -0.06 0.27 -0.75 4.29 3.74 1xnrM1 GLU 58 HB2 0.02 0.09 0.04 -0.04 2.09 2.21 1xnrM1 GLU 58 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 1xnrM1 GLU 58 HG2 0.01 0.08 -0.01 -0.04 2.34 2.38 1xnrM1 GLU 58 HG3 0.01 -0.06 -0.07 -0.04 2.34 2.18 1xnrM1 TYR 59 H 0.10 0.54 -0.40 -0.55 8.29 7.99 1xnrM1 TYR 59 HA -0.14 -0.02 0.35 -0.75 4.56 3.99 1xnrM1 TYR 59 HB2 -0.10 0.08 0.15 -0.04 3.06 3.16 1xnrM1 TYR 59 HB3 -0.10 0.06 0.28 -0.04 2.98 3.18 1xnrM1 TYR 59 HD2 -0.20 -0.03 0.02 -0.04 7.15 6.90 1xnrM1 TYR 59 HE2 -0.33 -0.06 -0.01 -0.04 6.85 6.41 1xnrM1 VAL 60 H 0.12 0.45 0.15 -0.55 8.24 8.41 1xnrM1 VAL 60 HA -0.68 -0.06 0.36 -0.75 4.13 3.00 1xnrM1 VAL 60 HB 0.12 0.16 0.14 -0.04 2.12 2.50 1xnrM1 VAL 60 HG13 0.37 -0.04 -0.21 -0.04 0.97 1.05 1xnrM1 VAL 60 HG23 0.39 -0.00 0.04 -0.04 0.95 1.33 1xnrM1 GLU 61 H -0.02 0.60 -0.19 -0.55 8.60 8.45 1xnrM1 GLU 61 HA 0.04 -0.11 0.43 -0.75 4.29 3.90 1xnrM1 GLU 61 HB2 -0.01 0.16 -0.05 -0.04 2.09 2.14 1xnrM1 GLU 61 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 1xnrM1 GLU 61 HG2 0.05 -0.20 -0.08 -0.04 2.34 2.07 1xnrM1 GLU 61 HG3 0.04 0.08 -0.10 -0.04 2.34 2.32 1xnrM1 ASN 62 H -0.19 0.65 -0.16 -0.55 8.53 8.29 1xnrM1 ASN 62 HA -0.09 0.14 0.97 -0.75 4.76 5.02 1xnrM1 ASN 62 HB2 -0.13 0.23 0.15 -0.04 2.88 3.09 1xnrM1 ASN 62 HB3 -0.10 -0.10 0.19 -0.04 2.79 2.74 1xnrM1 ASN 62 HD21 -0.03 -0.08 -0.02 -0.04 7.03 6.87 1xnrM1 ASN 62 HD22 -0.04 -0.00 0.01 -0.04 7.74 7.66 1xnrM1 THR 63 H -0.48 0.28 -0.06 -0.55 8.28 7.47 1xnrM1 THR 63 HA -0.54 0.12 0.82 -0.75 4.39 4.04 1xnrM1 THR 63 HB -1.99 -0.05 -0.04 -0.04 4.32 2.20 1xnrM1 THR 63 HG23 -1.22 -0.04 -0.00 -0.04 1.22 -0.08 1xnrM1 TRP 64 H -0.15 0.39 0.06 -0.55 7.97 7.72 1xnrM1 TRP 64 HA -0.06 0.16 0.72 -0.75 4.62 4.68 1xnrM1 TRP 64 HB2 -0.05 -0.01 -0.11 -0.04 3.23 3.02 1xnrM1 TRP 64 HB3 -0.04 -0.06 0.02 -0.04 3.23 3.11 1xnrM1 TRP 64 HD1 -0.04 0.07 0.05 -0.04 7.22 7.26 1xnrM1 TRP 64 HE1 -0.00 -0.02 -0.02 -0.04 10.20 10.11 1xnrM1 TRP 64 HE3 -0.02 0.02 -0.07 -0.04 7.59 7.48 1xnrM1 TRP 64 HZ2 0.11 -0.04 0.04 -0.04 7.44 7.52 1xnrM1 TRP 64 HZ3 0.08 -0.03 -0.05 -0.04 7.13 7.09 1xnrM1 TRP 64 HH2 0.17 0.12 0.13 -0.04 7.19 7.56 1xnrM1 LYS 65 H 0.19 0.19 0.08 -0.55 8.42 8.33 1xnrM1 LYS 65 HA 0.09 0.18 0.84 -0.75 4.32 4.68 1xnrM1 LYS 65 HB2 0.06 0.03 0.01 -0.04 1.87 1.94 1xnrM1 LYS 65 HB3 0.06 -0.03 0.20 -0.04 1.79 1.97 1xnrM1 LYS 65 HG2 0.05 0.01 -0.23 -0.04 1.46 1.25 1xnrM1 LYS 65 HG3 0.05 0.01 -0.00 -0.04 1.46 1.47 1xnrM1 LYS 65 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1xnrM1 LYS 65 HD3 0.03 -0.05 0.03 -0.04 1.68 1.66 1xnrM1 LYS 65 HE2 0.03 0.39 0.05 -0.04 2.99 3.42 1xnrM1 LYS 65 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1xnrM1 LEU 66 H 0.10 0.20 0.04 -0.55 8.37 8.17 1xnrM1 LEU 66 HA 0.07 0.28 0.94 -0.75 4.35 4.87 1xnrM1 LEU 66 HB2 0.12 0.02 0.06 -0.04 1.64 1.80 1xnrM1 LEU 66 HB3 0.09 -0.42 0.21 -0.04 1.64 1.48 1xnrM1 LEU 66 HG 0.14 0.06 -0.41 -0.04 1.64 1.39 1xnrM1 LEU 66 HD13 0.20 0.05 -0.15 -0.04 0.93 1.00 1xnrM1 LEU 66 HD23 0.19 -0.02 -0.14 -0.04 0.89 0.88 1xnrM1 GLU 67 H 0.21 -0.08 0.19 -0.55 8.60 8.38 1xnrM1 GLU 67 HA 0.24 0.09 0.38 -0.75 4.29 4.24 1xnrM1 GLU 67 HB2 0.08 -0.02 -0.07 -0.04 2.09 2.04 1xnrM1 GLU 67 HB3 0.04 -0.25 0.30 -0.04 1.99 2.04 1xnrM1 GLU 67 HG2 0.13 -0.23 0.18 -0.04 2.34 2.38 1xnrM1 GLU 67 HG3 0.07 0.23 0.01 -0.04 2.34 2.61 1xnrM1 GLY 68 H -0.00 0.20 0.19 -0.55 8.43 8.27 1xnrM1 GLY 68 HA2 -0.05 0.06 0.42 -0.51 4.01 3.93 1xnrM1 GLY 68 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 1xnrM1 GLU 69 H 0.03 0.10 -0.07 -0.55 8.60 8.12 1xnrM1 GLU 69 HA 0.02 0.01 0.34 -0.75 4.29 3.91 1xnrM1 GLU 69 HB2 0.03 -0.05 0.13 -0.04 2.09 2.15 1xnrM1 GLU 69 HB3 0.05 0.10 0.03 -0.04 1.99 2.13 1xnrM1 GLU 69 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1xnrM1 GLU 69 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 1xnrM1 LEU 70 H 0.09 0.80 -0.66 -0.55 8.37 8.06 1xnrM1 LEU 70 HA 0.07 0.10 0.67 -0.75 4.35 4.43 1xnrM1 LEU 70 HB2 0.14 0.06 -0.32 -0.04 1.64 1.48 1xnrM1 LEU 70 HB3 0.34 -0.09 -0.05 -0.04 1.64 1.80 1xnrM1 LEU 70 HG 0.02 0.16 0.03 -0.04 1.64 1.80 1xnrM1 LEU 70 HD13 -0.21 -0.05 -0.06 -0.04 0.93 0.57 1xnrM1 LEU 70 HD23 0.07 -0.04 -0.16 -0.04 0.89 0.72 1xnrM1 ARG 71 H 0.13 0.26 0.05 -0.55 8.46 8.34 1xnrM1 ARG 71 HA 0.12 -0.00 0.36 -0.75 4.34 4.07 1xnrM1 ARG 71 HB2 -0.04 0.07 0.10 -0.04 1.90 1.99 1xnrM1 ARG 71 HB3 -0.04 0.01 0.03 -0.04 1.80 1.76 1xnrM1 ARG 71 HG2 -0.31 0.03 0.01 -0.04 1.67 1.36 1xnrM1 ARG 71 HG3 -0.15 -0.01 -0.03 -0.04 1.67 1.43 1xnrM1 ARG 71 HD2 -0.16 -0.02 0.02 -0.04 3.22 3.03 1xnrM1 ARG 71 HD3 -0.22 0.05 -0.00 -0.04 3.22 3.00 1xnrM1 ALA 72 H 0.02 0.44 -0.33 -0.55 8.40 7.98 1xnrM1 ALA 72 HA -0.00 0.00 0.30 -0.75 4.34 3.89 1xnrM1 ALA 72 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1xnrM1 GLU 73 H 0.03 0.51 -0.40 -0.55 8.60 8.20 1xnrM1 GLU 73 HA 0.01 0.03 0.45 -0.75 4.29 4.02 1xnrM1 GLU 73 HB2 0.02 0.06 0.19 -0.04 2.09 2.32 1xnrM1 GLU 73 HB3 0.03 0.03 0.26 -0.04 1.99 2.26 1xnrM1 GLU 73 HG2 0.01 -0.05 -0.16 -0.04 2.34 2.10 1xnrM1 GLU 73 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 1xnrM1 VAL 74 H 0.03 0.31 0.05 -0.55 8.24 8.08 1xnrM1 VAL 74 HA -0.00 -0.02 0.35 -0.75 4.13 3.70 1xnrM1 VAL 74 HB 0.03 0.05 0.15 -0.04 2.12 2.31 1xnrM1 VAL 74 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 1xnrM1 VAL 74 HG23 0.05 0.03 0.02 -0.04 0.95 1.00 1xnrM1 ALA 75 H -0.00 0.66 -0.13 -0.55 8.40 8.38 1xnrM1 ALA 75 HA -0.05 -0.02 0.37 -0.75 4.34 3.88 1xnrM1 ALA 75 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 1xnrM1 ALA 76 H -0.01 0.53 -0.15 -0.55 8.40 8.23 1xnrM1 ALA 76 HA -0.01 -0.06 0.40 -0.75 4.34 3.91 1xnrM1 ALA 76 HB3 -0.00 0.01 0.20 -0.04 1.41 1.57 1xnrM1 ASN 77 H -0.02 0.77 -0.15 -0.55 8.53 8.59 1xnrM1 ASN 77 HA -0.01 -0.03 0.39 -0.75 4.76 4.36 1xnrM1 ASN 77 HB2 -0.02 0.19 0.23 -0.04 2.88 3.23 1xnrM1 ASN 77 HB3 -0.01 -0.07 0.00 -0.04 2.79 2.67 1xnrM1 ASN 77 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1xnrM1 ASN 77 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1xnrM1 ILE 78 H -0.08 0.51 0.12 -0.55 8.25 8.25 1xnrM1 ILE 78 HA -0.12 -0.06 0.36 -0.75 4.18 3.60 1xnrM1 ILE 78 HB -0.19 0.11 0.13 -0.04 1.89 1.90 1xnrM1 ILE 78 HG12 -0.49 -0.05 0.05 -0.04 1.49 0.96 1xnrM1 ILE 78 HG13 -0.17 0.02 0.10 -0.04 1.21 1.11 1xnrM1 ILE 78 HG23 -0.48 0.00 -0.14 -0.04 0.93 0.26 1xnrM1 ILE 78 HD13 -0.35 -0.00 -0.02 -0.04 0.88 0.46 1xnrM1 LYS 79 H -0.06 0.61 -0.33 -0.55 8.42 8.08 1xnrM1 LYS 79 HA -0.03 -0.03 0.34 -0.75 4.32 3.84 1xnrM1 LYS 79 HB2 -0.03 0.06 0.10 -0.04 1.87 1.95 1xnrM1 LYS 79 HB3 -0.02 0.24 0.16 -0.04 1.79 2.13 1xnrM1 LYS 79 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 1xnrM1 LYS 79 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1xnrM1 LYS 79 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 1xnrM1 LYS 79 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1xnrM1 LYS 79 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1xnrM1 LYS 79 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1xnrM1 ARG 80 H -0.02 0.61 -0.04 -0.55 8.46 8.47 1xnrM1 ARG 80 HA 0.00 -0.05 0.39 -0.75 4.34 3.92 1xnrM1 ARG 80 HB2 -0.00 0.27 0.28 -0.04 1.90 2.41 1xnrM1 ARG 80 HB3 0.01 -0.11 -0.03 -0.04 1.80 1.63 1xnrM1 ARG 80 HG2 0.00 -0.08 0.06 -0.04 1.67 1.62 1xnrM1 ARG 80 HG3 -0.00 0.25 0.13 -0.04 1.67 2.00 1xnrM1 ARG 80 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.12 1xnrM1 ARG 80 HD3 0.00 -0.05 0.01 -0.04 3.22 3.15 1xnrM1 LEU 81 H 0.01 0.37 -0.10 -0.55 8.37 8.10 1xnrM1 LEU 81 HA 0.04 -0.08 0.31 -0.75 4.35 3.86 1xnrM1 LEU 81 HB2 0.09 0.22 0.08 -0.04 1.64 1.99 1xnrM1 LEU 81 HB3 0.09 -0.20 -0.01 -0.04 1.64 1.48 1xnrM1 LEU 81 HG 0.01 0.10 -0.06 -0.04 1.64 1.64 1xnrM1 LEU 81 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.94 1xnrM1 LEU 81 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.79 1xnrM1 MET 82 H 0.01 0.47 -0.47 -0.55 8.47 7.94 1xnrM1 MET 82 HA 0.02 0.02 0.61 -0.75 4.52 4.42 1xnrM1 MET 82 HB2 0.00 0.16 0.18 -0.04 2.15 2.45 1xnrM1 MET 82 HB3 0.01 -0.11 0.06 -0.04 2.03 1.95 1xnrM1 MET 82 HG2 0.04 0.13 0.06 -0.04 2.63 2.83 1xnrM1 MET 82 HG3 0.02 0.11 -0.01 -0.04 2.56 2.63 1xnrM1 MET 82 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1xnrM1 ASP 83 H 0.01 0.55 0.12 -0.55 8.40 8.52 1xnrM1 ASP 83 HA 0.01 0.02 0.61 -0.75 4.63 4.52 1xnrM1 ASP 83 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 1xnrM1 ASP 83 HB3 0.00 -0.11 0.21 -0.04 2.70 2.76 1xnrM1 ILE 84 H 0.02 0.36 -0.77 -0.55 8.25 7.31 1xnrM1 ILE 84 HA 0.01 0.06 0.60 -0.75 4.18 4.10 1xnrM1 ILE 84 HB 0.02 -0.12 0.12 -0.04 1.89 1.86 1xnrM1 ILE 84 HG12 0.02 0.30 -0.22 -0.04 1.49 1.55 1xnrM1 ILE 84 HG13 0.02 0.19 -0.18 -0.04 1.21 1.20 1xnrM1 ILE 84 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.69 1xnrM1 ILE 84 HD13 0.02 -0.06 -0.07 -0.04 0.88 0.72 1xnrM1 GLY 85 H 0.02 0.19 -0.01 -0.55 8.43 8.08 1xnrM1 GLY 85 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1xnrM1 GLY 85 HA3 0.02 -0.08 0.44 -0.51 4.01 3.88 1xnrM1 CYS 86 H 0.04 -0.00 0.21 -0.55 8.50 8.20 1xnrM1 CYS 86 HA 0.06 -0.09 0.51 -0.75 4.58 4.31 1xnrM1 CYS 86 HB2 0.04 0.12 -0.06 -0.04 2.97 3.02 1xnrM1 CYS 86 HB3 0.04 0.79 0.42 -0.04 2.97 4.18 1xnrM1 TYR 87 H 0.17 0.16 0.17 -0.55 8.29 8.23 1xnrM1 TYR 87 HA -0.00 0.08 0.35 -0.75 4.56 4.23 1xnrM1 TYR 87 HB2 -0.01 0.03 0.17 -0.04 3.06 3.20 1xnrM1 TYR 87 HB3 -0.01 -0.04 0.13 -0.04 2.98 3.03 1xnrM1 TYR 87 HD2 -0.02 -0.00 -0.04 -0.04 7.15 7.05 1xnrM1 TYR 87 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1xnrM1 ARG 88 H 0.12 0.05 -0.24 -0.55 8.46 7.83 1xnrM1 ARG 88 HA -0.12 0.05 0.40 -0.75 4.34 3.92 1xnrM1 ARG 88 HB2 0.07 -0.05 0.11 -0.04 1.90 1.99 1xnrM1 ARG 88 HB3 0.06 0.05 0.05 -0.04 1.80 1.92 1xnrM1 ARG 88 HG2 0.09 0.01 -0.03 -0.04 1.67 1.70 1xnrM1 ARG 88 HG3 -0.06 0.00 0.06 -0.04 1.67 1.63 1xnrM1 ARG 88 HD2 0.01 0.13 0.09 -0.04 3.22 3.41 1xnrM1 ARG 88 HD3 0.05 -0.06 0.05 -0.04 3.22 3.22 1xnrM1 GLY 89 H 0.03 0.24 -0.13 -0.55 8.43 8.02 1xnrM1 GLY 89 HA2 0.12 -0.06 0.22 -0.51 4.01 3.78 1xnrM1 GLY 89 HA3 0.04 0.46 -0.03 -0.51 4.01 3.96 1xnrM1 LEU 90 H -0.05 0.43 -0.29 -0.55 8.37 7.91 1xnrM1 LEU 90 HA -0.04 0.03 0.37 -0.75 4.35 3.95 1xnrM1 LEU 90 HB2 -0.03 -0.06 -0.02 -0.04 1.64 1.49 1xnrM1 LEU 90 HB3 -0.21 0.16 0.18 -0.04 1.64 1.73 1xnrM1 LEU 90 HG -0.11 0.01 -0.20 -0.04 1.64 1.29 1xnrM1 LEU 90 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 1xnrM1 LEU 90 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1xnrM1 ARG 91 H -0.31 0.57 -0.03 -0.55 8.46 8.13 1xnrM1 ARG 91 HA -0.22 -0.04 0.41 -0.75 4.34 3.73 1xnrM1 ARG 91 HB2 -0.37 0.03 0.10 -0.04 1.90 1.62 1xnrM1 ARG 91 HB3 -0.27 0.32 -0.02 -0.04 1.80 1.79 1xnrM1 ARG 91 HG2 -0.82 0.19 0.01 -0.04 1.67 1.01 1xnrM1 ARG 91 HG3 -0.48 -0.09 0.05 -0.04 1.67 1.11 1xnrM1 ARG 91 HD2 -0.43 -0.05 -0.07 -0.04 3.22 2.63 1xnrM1 ARG 91 HD3 -1.36 -0.10 -0.02 -0.04 3.22 1.70 1xnrM1 HIS 92 H -0.13 0.48 -0.18 -0.55 8.41 8.03 1xnrM1 HIS 92 HA -0.04 0.02 0.43 -0.75 4.63 4.29 1xnrM1 HIS 92 HB2 -0.04 0.18 0.13 -0.04 3.26 3.49 1xnrM1 HIS 92 HB3 -0.03 -0.04 -0.03 -0.04 3.20 3.06 1xnrM1 HIS 92 HD2 -0.02 0.01 -0.11 -0.04 6.97 6.80 1xnrM1 HIS 92 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.61 1xnrM1 ARG 93 H 0.01 0.41 -0.31 -0.55 8.46 8.02 1xnrM1 ARG 93 HA 0.02 0.02 0.42 -0.75 4.34 4.04 1xnrM1 ARG 93 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1xnrM1 ARG 93 HB3 -0.01 0.14 0.16 -0.04 1.80 2.04 1xnrM1 ARG 93 HG2 -0.01 -0.00 -0.03 -0.04 1.67 1.60 1xnrM1 ARG 93 HG3 0.00 -0.04 0.09 -0.04 1.67 1.68 1xnrM1 ARG 93 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1xnrM1 ARG 93 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 1xnrM1 ARG 94 H -0.05 0.23 -0.34 -0.55 8.46 7.75 1xnrM1 ARG 94 HA -0.02 0.14 0.84 -0.75 4.34 4.55 1xnrM1 ARG 94 HB2 -0.07 -0.05 0.11 -0.04 1.90 1.85 1xnrM1 ARG 94 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.73 1xnrM1 ARG 94 HG2 -0.06 0.32 -0.04 -0.04 1.67 1.85 1xnrM1 ARG 94 HG3 -0.06 -0.11 -0.06 -0.04 1.67 1.39 1xnrM1 ARG 94 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1xnrM1 ARG 94 HD3 -0.02 0.11 -0.15 -0.04 3.22 3.12 1xnrM1 GLY 95 H -0.03 0.47 -0.04 -0.55 8.43 8.29 1xnrM1 GLY 95 HA2 -0.00 0.01 0.28 -0.51 4.01 3.78 1xnrM1 GLY 95 HA3 -0.01 0.13 0.58 -0.51 4.01 4.20 1xnrM1 LEU 96 H -0.06 0.09 -0.12 -0.55 8.37 7.73 1xnrM1 LEU 96 HA -0.03 0.13 0.63 -0.75 4.35 4.32 1xnrM1 LEU 96 HB2 -0.08 -0.03 0.04 -0.04 1.64 1.53 1xnrM1 LEU 96 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.55 1xnrM1 LEU 96 HG -0.04 0.02 -0.25 -0.04 1.64 1.32 1xnrM1 LEU 96 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 1xnrM1 LEU 96 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.72 1xnrM1 PRO 97 HA -0.05 0.05 0.29 -0.51 4.44 4.22 1xnrM1 PRO 97 HB2 -0.02 -0.14 -0.08 -0.04 2.28 2.00 1xnrM1 PRO 97 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1xnrM1 PRO 97 HG2 -0.01 -0.01 -0.09 -0.04 2.03 1.88 1xnrM1 PRO 97 HG3 -0.01 0.09 -0.04 -0.04 2.03 2.03 1xnrM1 PRO 97 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 1xnrM1 PRO 97 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93 1xnrM1 VAL 98 H -0.07 0.11 0.04 -0.55 8.24 7.78 1xnrM1 VAL 98 HA -0.10 0.21 0.87 -0.75 4.13 4.35 1xnrM1 VAL 98 HB -0.18 -0.02 0.10 -0.04 2.12 1.99 1xnrM1 VAL 98 HG13 -0.23 0.00 0.14 -0.04 0.97 0.84 1xnrM1 VAL 98 HG23 -0.45 0.06 -0.24 -0.04 0.95 0.27 1xnrM1 ARG 99 H -0.01 0.10 -0.21 -0.55 8.46 7.80 1xnrM1 ARG 99 HA 0.02 0.20 0.75 -0.75 4.34 4.56 1xnrM1 ARG 99 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.86 1xnrM1 ARG 99 HB3 0.01 0.04 0.14 -0.04 1.80 1.94 1xnrM1 ARG 99 HG2 0.00 0.23 -0.16 -0.04 1.67 1.71 1xnrM1 ARG 99 HG3 -0.01 -0.17 -0.45 -0.04 1.67 0.99 1xnrM1 ARG 99 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1xnrM1 ARG 99 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1xnrM1 GLY 100 H 0.06 0.12 -0.12 -0.55 8.43 7.94 1xnrM1 GLY 100 HA2 0.04 0.02 0.31 -0.51 4.01 3.87 1xnrM1 GLY 100 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 1xnrM1 GLN 101 H 0.03 0.19 0.03 -0.55 8.47 8.17 1xnrM1 GLN 101 HA 0.01 0.19 0.76 -0.75 4.36 4.56 1xnrM1 GLN 101 HB2 0.00 -0.06 -0.15 -0.04 2.15 1.91 1xnrM1 GLN 101 HB3 0.00 0.08 0.04 -0.04 2.02 2.10 1xnrM1 GLN 101 HG2 0.00 0.02 -0.08 -0.04 2.40 2.30 1xnrM1 GLN 101 HG3 0.01 0.39 -1.00 -0.04 2.39 1.75 1xnrM1 GLN 101 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1xnrM1 GLN 101 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.63 1xnrM1 ARG 102 H 0.00 0.18 0.13 -0.55 8.46 8.22 1xnrM1 ARG 102 HA 0.01 0.06 0.67 -0.75 4.34 4.33 1xnrM1 ARG 102 HB2 0.00 -0.11 0.02 -0.04 1.90 1.77 1xnrM1 ARG 102 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 1xnrM1 ARG 102 HG2 0.00 0.02 0.11 -0.04 1.67 1.76 1xnrM1 ARG 102 HG3 0.00 0.08 0.20 -0.04 1.67 1.91 1xnrM1 ARG 102 HD2 0.00 0.03 0.02 -0.04 3.22 3.22 1xnrM1 ARG 102 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.08 1xnrM1 THR 103 H 0.01 0.13 0.19 -0.55 8.28 8.06 1xnrM1 THR 103 HA 0.00 0.30 0.76 -0.75 4.39 4.69 1xnrM1 THR 103 HB 0.00 0.05 0.07 -0.04 4.32 4.40 1xnrM1 THR 103 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1xnrM1 ARG 104 H 0.00 -0.08 -0.07 -0.55 8.46 7.76 1xnrM1 ARG 104 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1xnrM1 ARG 104 HB2 0.00 -0.03 0.11 -0.04 1.90 1.95 1xnrM1 ARG 104 HB3 0.00 -0.12 0.08 -0.04 1.80 1.73 1xnrM1 ARG 104 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 1xnrM1 ARG 104 HG3 0.00 0.03 -0.22 -0.04 1.67 1.43 1xnrM1 ARG 104 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 1xnrM1 ARG 104 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 1xnrM1 THR 105 H 0.00 0.00 -0.24 -0.55 8.28 7.49 1xnrM1 THR 105 HA 0.00 0.24 0.84 -0.75 4.39 4.72 1xnrM1 THR 105 HB -0.00 -0.15 0.17 -0.04 4.32 4.30 1xnrM1 THR 105 HG23 0.00 0.00 -0.10 -0.04 1.22 1.07 1xnrM1 ASN 106 H -0.00 0.06 0.09 -0.55 8.53 8.14 1xnrM1 ASN 106 HA -0.00 -0.09 0.40 -0.75 4.76 4.31 1xnrM1 ASN 106 HB2 -0.00 -0.02 -0.01 -0.04 2.88 2.81 1xnrM1 ASN 106 HB3 -0.00 0.02 0.15 -0.04 2.79 2.91 1xnrM1 ASN 106 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1xnrM1 ASN 106 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 1xnrM1 ALA 107 H -0.00 -0.06 0.21 -0.55 8.40 8.00 1xnrM1 ALA 107 HA -0.00 0.07 0.52 -0.75 4.34 4.17 1xnrM1 ALA 107 HB3 -0.00 0.10 0.06 -0.04 1.41 1.52 1xnrM1 ARG 108 H -0.00 -0.03 0.17 -0.55 8.46 8.05 1xnrM1 ARG 108 HA -0.00 0.23 0.37 -0.75 4.34 4.18 1xnrM1 ARG 108 HB2 -0.00 -0.11 0.16 -0.04 1.90 1.91 1xnrM1 ARG 108 HB3 -0.00 0.13 0.00 -0.04 1.80 1.89 1xnrM1 ARG 108 HG2 -0.00 -0.05 0.12 -0.04 1.67 1.69 1xnrM1 ARG 108 HG3 -0.00 0.06 0.06 -0.04 1.67 1.74 1xnrM1 ARG 108 HD2 -0.00 -0.38 0.09 -0.04 3.22 2.89 1xnrM1 ARG 108 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 1xnrM1 THR 109 H -0.00 0.04 -0.04 -0.55 8.28 7.73 1xnrM1 THR 109 HA -0.00 0.03 0.27 -0.75 4.39 3.94 1xnrM1 THR 109 HB -0.00 -0.06 0.01 -0.04 4.32 4.22 1xnrM1 THR 109 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 1xnrM1 ARG 110 H -0.00 -0.01 -0.38 -0.55 8.46 7.51 1xnrM1 ARG 110 HA 0.00 0.02 0.51 -0.75 4.34 4.11 1xnrM1 ARG 110 HB2 -0.01 -0.22 0.05 -0.04 1.90 1.68 1xnrM1 ARG 110 HB3 -0.01 0.10 0.14 -0.04 1.80 1.99 1xnrM1 ARG 110 HG2 -0.03 -0.18 -0.74 -0.04 1.67 0.68 1xnrM1 ARG 110 HG3 -0.01 0.24 -0.19 -0.04 1.67 1.67 1xnrM1 ARG 110 HD2 0.00 -0.07 -0.09 -0.04 3.22 3.02 1xnrM1 ARG 110 HD3 -0.03 -0.20 -0.17 -0.04 3.22 2.79 1xnrM1 LYS 111 H -0.01 0.40 0.19 -0.55 8.42 8.45 1xnrM1 LYS 111 HA -0.01 0.14 0.48 -0.75 4.32 4.18 1xnrM1 LYS 111 HB2 -0.00 -0.11 -0.05 -0.04 1.87 1.67 1xnrM1 LYS 111 HB3 -0.00 -0.05 -0.06 -0.04 1.79 1.63 1xnrM1 LYS 111 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 1xnrM1 LYS 111 HG3 -0.01 0.10 0.09 -0.04 1.46 1.61 1xnrM1 LYS 111 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xnrM1 LYS 111 HD3 -0.00 -0.14 -0.16 -0.04 1.68 1.33 1xnrM1 LYS 111 HE2 -0.00 0.00 -0.08 -0.04 2.99 2.87 1xnrM1 LYS 111 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1xnrM1 GLY 112 H -0.00 0.74 0.03 -0.55 8.43 8.65 1xnrM1 GLY 112 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 1xnrM1 GLY 112 HA3 -0.00 0.21 0.78 -0.51 4.01 4.48 1xnrM1 PRO 113 HA -0.00 -0.07 0.45 -0.51 4.44 4.30 1xnrM1 PRO 113 HB2 -0.00 0.07 0.01 -0.04 2.28 2.32 1xnrM1 PRO 113 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1xnrM1 PRO 113 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 1xnrM1 PRO 113 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 1xnrM1 PRO 113 HD2 -0.00 0.17 0.19 -0.04 3.68 4.00 1xnrM1 PRO 113 HD3 -0.00 0.10 0.19 -0.04 3.65 3.89 1xnrM1 ARG 114 H -0.00 0.01 0.17 -0.55 8.46 8.09 1xnrM1 ARG 114 HA -0.00 0.11 0.39 -0.75 4.34 4.09 1xnrM1 ARG 114 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 1xnrM1 ARG 114 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 1xnrM1 ARG 114 HG2 -0.00 0.04 0.04 -0.04 1.67 1.70 1xnrM1 ARG 114 HG3 -0.00 -0.02 0.11 -0.04 1.67 1.72 1xnrM1 ARG 114 HD2 -0.00 0.00 0.05 -0.04 3.22 3.22 1xnrM1 ARG 114 HD3 -0.00 0.01 0.03 -0.04 3.22 3.21 1xnrM1 LYS 115 H -0.00 0.14 0.06 -0.55 8.42 8.06 1xnrM1 LYS 115 HA -0.00 0.22 0.88 -0.75 4.32 4.67 1xnrM1 LYS 115 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 1xnrM1 LYS 115 HB3 -0.00 -0.01 0.19 -0.04 1.79 1.92 1xnrM1 LYS 115 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.40 1xnrM1 LYS 115 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.40 1xnrM1 LYS 115 HD2 -0.00 -0.03 -0.15 -0.04 1.69 1.47 1xnrM1 LYS 115 HD3 -0.00 -0.05 -0.44 -0.04 1.68 1.15 1xnrM1 LYS 115 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1xnrM1 LYS 115 HE3 -0.00 0.19 -0.07 -0.04 2.99 3.06 1xnrM1 THR 116 H -0.00 0.11 -0.30 -0.55 8.28 7.55 1xnrM1 THR 116 HA -0.00 -0.07 0.31 -0.75 4.39 3.87 1xnrM1 THR 116 HB -0.00 0.02 0.03 -0.04 4.32 4.33 1xnrM1 THR 116 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 1xnrM1 VAL 117 H -0.00 0.02 0.15 -0.55 8.24 7.86 1xnrM1 VAL 117 HA -0.00 0.27 0.93 -0.75 4.13 4.58 1xnrM1 VAL 117 HB -0.00 -0.24 0.18 -0.04 2.12 2.02 1xnrM1 VAL 117 HG13 -0.00 0.08 -0.04 -0.04 0.97 0.97 1xnrM1 VAL 117 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.80 1xnrM1 ALA 118 H -0.00 0.16 0.08 -0.55 8.40 8.09 1xnrM1 ALA 118 HA -0.00 0.14 0.62 -0.75 4.34 4.35 1xnrM1 ALA 118 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1xnrM1 GLY 119 H -0.00 0.32 0.04 -0.55 8.43 8.24 1xnrM1 GLY 119 HA2 0.00 -0.06 0.32 -0.51 4.01 3.76 1xnrM1 GLY 119 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 1xnrM1 LYS 120 H 0.00 0.01 0.18 -0.55 8.42 8.06 1xnrM1 LYS 120 HA 0.00 0.07 0.38 -0.75 4.32 4.02 1xnrM1 LYS 120 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 1xnrM1 LYS 120 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 1xnrM1 LYS 120 HG2 0.00 0.01 -0.01 -0.04 1.46 1.41 1xnrM1 LYS 120 HG3 0.00 -0.09 -0.04 -0.04 1.46 1.30 1xnrM1 LYS 120 HD2 0.00 0.04 0.08 -0.04 1.69 1.76 1xnrM1 LYS 120 HD3 0.00 0.01 0.04 -0.04 1.68 1.70 1xnrM1 LYS 120 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1xnrM1 LYS 120 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1xnrM1 LYS 121 H 0.00 0.14 0.09 -0.55 8.42 8.10 1xnrM1 LYS 121 HA -0.00 0.17 0.96 -0.75 4.32 4.70 1xnrM1 LYS 121 HB2 -0.00 0.05 0.01 -0.04 1.87 1.90 1xnrM1 LYS 121 HB3 -0.00 -0.02 0.22 -0.04 1.79 1.95 1xnrM1 LYS 121 HG2 -0.00 -0.03 -0.00 -0.04 1.46 1.39 1xnrM1 LYS 121 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 1xnrM1 LYS 121 HD2 -0.00 0.14 0.08 -0.04 1.69 1.86 1xnrM1 LYS 121 HD3 -0.00 0.13 -0.13 -0.04 1.68 1.64 1xnrM1 LYS 121 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1xnrM1 LYS 121 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1xnrM1 LYS 122 H -0.00 0.04 0.02 -0.55 8.42 7.93 1xnrM1 LYS 122 HA -0.00 0.05 0.29 -0.75 4.32 3.91 1xnrM1 LYS 122 HB2 -0.00 0.36 0.39 -0.04 1.87 2.57 1xnrM1 LYS 122 HB3 -0.00 -0.08 -0.19 -0.04 1.79 1.48 1xnrM1 LYS 122 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1xnrM1 LYS 122 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1xnrM1 LYS 122 HD2 -0.00 -0.02 0.15 -0.04 1.69 1.78 1xnrM1 LYS 122 HD3 -0.00 0.04 0.10 -0.04 1.68 1.78 1xnrM1 LYS 122 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 1xnrM1 LYS 122 HE3 -0.00 -0.01 0.06 -0.04 2.99 2.99 1xnrM1 ALA 123 H -0.00 0.04 0.04 -0.55 8.40 7.93 1xnrM1 ALA 123 HA -0.00 0.29 0.94 -0.75 4.34 4.81 1xnrM1 ALA 123 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.32 1xnrM1 PRO 124 HA -0.00 0.03 0.45 -0.51 4.44 4.41 1xnrM1 PRO 124 HB2 -0.00 0.02 0.20 -0.04 2.28 2.46 1xnrM1 PRO 124 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1xnrM1 PRO 124 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1xnrM1 PRO 124 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 1xnrM1 PRO 124 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 1xnrM1 PRO 124 HD3 -0.00 0.24 0.17 -0.04 3.65 4.02 1xnrM1 ARG 125 H -0.00 0.20 0.21 -0.55 8.46 8.32 1xnrM1 ARG 125 HA -0.00 0.11 0.44 -0.75 4.34 4.14 1xnrM1 ARG 125 HB2 -0.00 -0.01 0.24 -0.04 1.90 2.08 1xnrM1 ARG 125 HB3 -0.00 0.02 0.13 -0.04 1.80 1.91 1xnrM1 ARG 125 HG2 -0.00 -0.01 0.07 -0.04 1.67 1.70 1xnrM1 ARG 125 HG3 -0.00 0.06 0.13 -0.04 1.67 1.82 1xnrM1 ARG 125 HD2 -0.00 -0.01 -0.38 -0.04 3.22 2.79 1xnrM1 ARG 125 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1xnrM1 LYS 126 H -0.00 0.35 -0.80 -0.55 8.42 7.42 1xnrM1 LYS 126 HA -0.00 0.24 0.72 -0.75 4.32 4.53 1xnrM1 LYS 126 HB2 -0.00 0.02 0.02 -0.04 1.87 1.87 1xnrM1 LYS 126 HB3 -0.00 0.01 -0.12 -0.04 1.79 1.63 1xnrM1 LYS 126 HG2 -0.00 -0.08 -0.12 -0.04 1.46 1.22 1xnrM1 LYS 126 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.46 1xnrM1 LYS 126 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 1xnrM1 LYS 126 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1xnrM1 LYS 126 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1xnrM1 LYS 126 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94