============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 2 0.840 8.502 -19.832 -7.821 -99.200 -91.000 PHE 17 1.000 15.967 -7.463 -24.548 -99.200 -91.000 TYR 20 0.840 10.039 -7.878 -12.732 -99.200 -91.000 PHE 27 1.000 1.430 -12.638 -1.191 -99.200 -91.000 HIS 47 0.900 -7.230 -10.198 -4.741 -99.200 -91.000 PHE 52 1.000 -1.970 -1.520 3.255 -99.200 -91.000 TYR 56 0.840 10.424 -7.812 1.218 -99.200 -91.000 TYR 59 0.840 8.081 -5.430 -7.282 -99.200 -91.000 HIS 76 0.900 15.685 -4.062 -5.976 -99.200 -91.000 TYR 103 0.840 19.483 -11.359 3.272 -99.200 -91.000 PHE 123 1.000 28.267 -2.134 -15.889 -99.200 -91.000 TYR 144 0.840 17.486 -16.550 -18.133 -99.200 -91.000 TYR 148 0.840 12.737 -17.374 -5.048 -99.200 -91.000 PHE 158 1.000 13.877 -11.089 -24.518 -99.200 -91.000 PHE 169 1.000 11.805 -15.055 -26.085 -99.200 -91.000 PHE 176 1.000 13.250 -15.949 -20.564 -99.200 -91.000 PHE 179 1.000 13.137 -20.408 -16.982 -99.200 -91.000 HIS 181 0.900 3.696 -22.043 -9.511 -99.200 -91.000 PHE 189 1.000 13.146 -3.592 -28.902 -99.200 -91.000 TRP 195 1.040 14.954 3.544 -23.176 -99.200 -91.000 TRP6 195 1.020 15.454 1.242 -23.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ntmB1 MET 1 HA 0.18 0.00 0.11 -0.75 4.52 4.06 2ntmB1 MET 1 HB2 0.12 -0.07 0.00 -0.04 2.15 2.16 2ntmB1 MET 1 HB3 0.15 0.15 0.15 -0.04 2.03 2.44 2ntmB1 MET 1 HG2 0.09 -0.06 0.03 -0.04 2.63 2.66 2ntmB1 MET 1 HG3 0.07 -0.03 0.03 -0.04 2.56 2.59 2ntmB1 MET 1 HE3 0.03 0.00 0.04 -0.04 2.10 2.13 2ntmB1 TYR 2 H 0.23 0.28 0.04 -0.55 8.29 8.28 2ntmB1 TYR 2 HA 0.16 0.17 0.88 -0.75 4.56 5.02 2ntmB1 TYR 2 HB2 0.21 0.01 -0.00 -0.04 3.06 3.24 2ntmB1 TYR 2 HB3 0.11 -0.01 0.15 -0.04 2.98 3.19 2ntmB1 TYR 2 HD2 0.15 0.19 -0.04 -0.04 7.15 7.40 2ntmB1 TYR 2 HE2 0.10 0.01 -0.20 -0.04 6.85 6.72 2ntmB1 LEU 3 H -0.07 0.30 0.01 -0.55 8.37 8.06 2ntmB1 LEU 3 HA -0.12 0.18 0.69 -0.75 4.35 4.34 2ntmB1 LEU 3 HB2 -0.24 0.11 -0.10 -0.04 1.64 1.37 2ntmB1 LEU 3 HB3 -0.23 -0.02 0.10 -0.04 1.64 1.45 2ntmB1 LEU 3 HG -0.65 0.07 -0.15 -0.04 1.64 0.87 2ntmB1 LEU 3 HD13 -0.92 -0.01 -0.09 -0.04 0.93 -0.13 2ntmB1 LEU 3 HD23 -0.18 -0.04 -0.35 -0.04 0.89 0.29 2ntmB1 GLY 4 H -0.99 0.06 -0.24 -0.55 8.43 6.71 2ntmB1 GLY 4 HA2 -0.50 0.07 0.28 -0.51 4.01 3.35 2ntmB1 GLY 4 HA3 -0.61 -0.03 0.54 -0.51 4.01 3.41 2ntmB1 ARG 5 H -0.28 0.05 0.30 -0.55 8.46 7.97 2ntmB1 ARG 5 HA -0.14 0.20 0.82 -0.75 4.34 4.47 2ntmB1 ARG 5 HB2 -0.06 -0.05 0.25 -0.04 1.90 2.00 2ntmB1 ARG 5 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 2ntmB1 ARG 5 HG2 0.22 0.07 0.10 -0.04 1.67 2.01 2ntmB1 ARG 5 HG3 0.02 -0.02 0.15 -0.04 1.67 1.77 2ntmB1 ARG 5 HD2 0.12 0.01 0.07 -0.04 3.22 3.39 2ntmB1 ARG 5 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.09 2ntmB1 ILE 6 H -0.24 0.69 0.40 -0.55 8.25 8.55 2ntmB1 ILE 6 HA 0.02 0.27 1.16 -0.75 4.18 4.87 2ntmB1 ILE 6 HB 0.03 -0.02 -0.01 -0.04 1.89 1.86 2ntmB1 ILE 6 HG12 -0.04 -0.02 -0.36 -0.04 1.49 1.03 2ntmB1 ILE 6 HG13 -0.04 0.12 -0.23 -0.04 1.21 1.01 2ntmB1 ILE 6 HG23 0.31 0.00 -0.17 -0.04 0.93 1.04 2ntmB1 ILE 6 HD13 0.17 -0.01 -0.11 -0.04 0.88 0.89 2ntmB1 LEU 7 H 0.15 0.64 0.37 -0.55 8.37 8.98 2ntmB1 LEU 7 HA 0.18 0.22 0.93 -0.75 4.35 4.92 2ntmB1 LEU 7 HB2 0.19 0.07 0.09 -0.04 1.64 1.96 2ntmB1 LEU 7 HB3 0.33 -0.06 -0.21 -0.04 1.64 1.66 2ntmB1 LEU 7 HG 0.11 0.07 -0.07 -0.04 1.64 1.70 2ntmB1 LEU 7 HD13 0.07 0.00 -0.41 -0.04 0.93 0.55 2ntmB1 LEU 7 HD23 0.08 -0.01 -0.33 -0.04 0.89 0.58 2ntmB1 ALA 8 H 0.12 0.53 0.34 -0.55 8.40 8.84 2ntmB1 ALA 8 HA 0.19 0.28 0.95 -0.75 4.34 5.01 2ntmB1 ALA 8 HB3 0.12 -0.01 -0.11 -0.04 1.41 1.37 2ntmB1 VAL 9 H -0.03 0.66 0.37 -0.55 8.24 8.69 2ntmB1 VAL 9 HA -0.48 0.19 0.70 -0.75 4.13 3.78 2ntmB1 VAL 9 HB -0.10 0.02 -0.13 -0.04 2.12 1.87 2ntmB1 VAL 9 HG13 -0.06 0.00 -0.14 -0.04 0.97 0.74 2ntmB1 VAL 9 HG23 -0.16 0.03 0.02 -0.04 0.95 0.80 2ntmB1 GLY 10 H -0.60 0.42 0.30 -0.55 8.43 8.00 2ntmB1 GLY 10 HA2 -0.19 0.04 0.25 -0.51 4.01 3.60 2ntmB1 GLY 10 HA3 -0.21 0.15 0.89 -0.51 4.01 4.33 2ntmB1 ARG 11 H -0.02 0.29 0.15 -0.55 8.46 8.33 2ntmB1 ARG 11 HA 0.04 0.21 1.01 -0.75 4.34 4.86 2ntmB1 ARG 11 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 2ntmB1 ARG 11 HB3 0.00 0.07 0.01 -0.04 1.80 1.84 2ntmB1 ARG 11 HG2 -0.06 -0.01 -0.16 -0.04 1.67 1.40 2ntmB1 ARG 11 HG3 -0.06 -0.10 -0.22 -0.04 1.67 1.25 2ntmB1 ARG 11 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 2ntmB1 ARG 11 HD3 -0.04 -0.00 -0.08 -0.04 3.22 3.06 2ntmB1 ASN 12 H 0.18 0.53 0.32 -0.55 8.53 9.01 2ntmB1 ASN 12 HA 0.13 0.23 0.77 -0.75 4.76 5.13 2ntmB1 ASN 12 HB2 0.13 -0.16 0.22 -0.04 2.88 3.03 2ntmB1 ASN 12 HB3 0.26 0.18 0.01 -0.04 2.79 3.20 2ntmB1 ASN 12 HD21 0.22 0.14 0.02 -0.04 7.03 7.38 2ntmB1 ASN 12 HD22 0.20 0.54 0.11 -0.04 7.74 8.55 2ntmB1 SER 13 H 0.08 0.15 0.15 -0.55 8.46 8.29 2ntmB1 SER 13 HA 0.05 0.13 0.38 -0.75 4.49 4.30 2ntmB1 SER 13 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 2ntmB1 SER 13 HB3 0.04 -0.00 0.14 -0.04 3.93 4.07 2ntmB1 ASN 14 H 0.16 0.00 -0.30 -0.55 8.53 7.85 2ntmB1 ASN 14 HA 0.11 0.22 0.84 -0.75 4.76 5.17 2ntmB1 ASN 14 HB2 0.26 0.17 0.09 -0.04 2.88 3.35 2ntmB1 ASN 14 HB3 0.12 -0.01 0.13 -0.04 2.79 2.99 2ntmB1 ASN 14 HD21 -0.03 -0.00 -0.13 -0.04 7.03 6.82 2ntmB1 ASN 14 HD22 -0.01 0.08 -0.24 -0.04 7.74 7.52 2ntmB1 GLY 15 H 0.16 0.23 -0.05 -0.55 8.43 8.23 2ntmB1 GLY 15 HA2 -0.08 0.05 0.31 -0.51 4.01 3.78 2ntmB1 GLY 15 HA3 -0.21 0.19 0.77 -0.51 4.01 4.24 2ntmB1 SER 16 H -0.52 0.51 0.35 -0.55 8.46 8.25 2ntmB1 SER 16 HA -0.12 0.25 1.10 -0.75 4.49 4.96 2ntmB1 SER 16 HB2 -0.36 -0.08 0.06 -0.04 3.95 3.52 2ntmB1 SER 16 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 2ntmB1 PHE 17 H -0.32 0.63 0.37 -0.55 8.34 8.47 2ntmB1 PHE 17 HA 0.35 0.24 0.82 -0.75 4.62 5.28 2ntmB1 PHE 17 HB2 0.25 0.02 0.01 -0.04 3.15 3.39 2ntmB1 PHE 17 HB3 0.06 -0.07 -0.42 -0.04 3.06 2.60 2ntmB1 PHE 17 HD2 -0.03 -0.01 -0.44 -0.04 7.28 6.76 2ntmB1 PHE 17 HE2 -0.47 -0.00 -0.42 -0.04 7.38 6.44 2ntmB1 PHE 17 HZ -0.38 0.02 -0.30 -0.04 7.32 6.62 2ntmB1 VAL 18 H 0.38 0.53 0.35 -0.55 8.24 8.95 2ntmB1 VAL 18 HA -0.08 0.28 0.77 -0.75 4.13 4.34 2ntmB1 VAL 18 HB -0.03 0.07 0.03 -0.04 2.12 2.15 2ntmB1 VAL 18 HG13 -0.15 -0.01 -0.21 -0.04 0.97 0.56 2ntmB1 VAL 18 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 2ntmB1 ALA 19 H 0.11 0.65 0.39 -0.55 8.40 9.01 2ntmB1 ALA 19 HA 0.20 0.15 1.05 -0.75 4.34 4.99 2ntmB1 ALA 19 HB3 0.16 -0.01 -0.11 -0.04 1.41 1.41 2ntmB1 TYR 20 H 0.18 0.78 0.42 -0.55 8.29 9.11 2ntmB1 TYR 20 HA 0.05 0.25 0.93 -0.75 4.56 5.03 2ntmB1 TYR 20 HB2 0.04 -0.01 -0.19 -0.04 3.06 2.85 2ntmB1 TYR 20 HB3 0.05 -0.12 -0.05 -0.04 2.98 2.82 2ntmB1 TYR 20 HD2 0.05 -0.06 -0.16 -0.04 7.15 6.93 2ntmB1 TYR 20 HE2 0.10 -0.06 -0.23 -0.04 6.85 6.62 2ntmB1 ARG 21 H -0.71 0.72 0.33 -0.55 8.46 8.25 2ntmB1 ARG 21 HA -0.17 0.09 0.99 -0.75 4.34 4.50 2ntmB1 ARG 21 HB2 -0.08 -0.04 -0.17 -0.04 1.90 1.57 2ntmB1 ARG 21 HB3 -0.12 -0.01 -0.03 -0.04 1.80 1.60 2ntmB1 ARG 21 HG2 -0.06 -0.04 -0.59 -0.04 1.67 0.94 2ntmB1 ARG 21 HG3 -0.03 0.02 -0.04 -0.04 1.67 1.59 2ntmB1 ARG 21 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2ntmB1 ARG 21 HD3 0.02 0.03 -0.06 -0.04 3.22 3.17 2ntmB1 VAL 22 H -0.10 0.49 0.30 -0.55 8.24 8.39 2ntmB1 VAL 22 HA -0.11 0.05 0.73 -0.75 4.13 4.05 2ntmB1 VAL 22 HB 0.04 -0.16 0.18 -0.04 2.12 2.15 2ntmB1 VAL 22 HG13 0.11 0.01 -0.21 -0.04 0.97 0.84 2ntmB1 VAL 22 HG23 0.18 0.00 -0.04 -0.04 0.95 1.05 2ntmB1 SER 23 H 0.05 0.26 0.10 -0.55 8.46 8.32 2ntmB1 SER 23 HA 0.18 0.40 0.85 -0.75 4.49 5.17 2ntmB1 SER 23 HB2 0.05 0.06 0.07 -0.04 3.95 4.09 2ntmB1 SER 23 HB3 0.36 0.10 0.05 -0.04 3.93 4.40 2ntmB1 SER 24 H 0.23 0.55 0.19 -0.55 8.46 8.89 2ntmB1 SER 24 HA 0.33 0.06 0.64 -0.75 4.49 4.76 2ntmB1 SER 24 HB2 0.19 0.08 -0.27 -0.04 3.95 3.91 2ntmB1 SER 24 HB3 0.16 0.05 -0.32 -0.04 3.93 3.78 2ntmB1 ARG 25 H 0.06 0.05 0.13 -0.55 8.46 8.14 2ntmB1 ARG 25 HA -0.46 0.23 0.74 -0.75 4.34 4.10 2ntmB1 ARG 25 HB2 -0.15 -0.11 0.17 -0.04 1.90 1.77 2ntmB1 ARG 25 HB3 -0.28 0.05 0.01 -0.04 1.80 1.54 2ntmB1 ARG 25 HG2 -0.95 0.06 -0.03 -0.04 1.67 0.72 2ntmB1 ARG 25 HG3 -0.83 -0.03 -0.04 -0.04 1.67 0.73 2ntmB1 ARG 25 HD2 -0.19 -0.03 0.01 -0.04 3.22 2.97 2ntmB1 ARG 25 HD3 -0.26 0.01 -0.00 -0.04 3.22 2.93 2ntmB1 SER 26 H 0.03 0.02 0.11 -0.55 8.46 8.07 2ntmB1 SER 26 HA -0.18 0.28 0.83 -0.75 4.49 4.67 2ntmB1 SER 26 HB2 -0.40 0.04 0.18 -0.04 3.95 3.73 2ntmB1 SER 26 HB3 -0.12 0.03 0.05 -0.04 3.93 3.85 2ntmB1 PHE 27 H 0.12 0.06 -0.44 -0.55 8.34 7.53 2ntmB1 PHE 27 HA -0.01 0.16 0.62 -0.75 4.62 4.64 2ntmB1 PHE 27 HB2 0.06 -0.04 0.00 -0.04 3.15 3.13 2ntmB1 PHE 27 HB3 0.03 0.02 0.04 -0.04 3.06 3.11 2ntmB1 PHE 27 HD2 0.04 -0.10 -0.13 -0.04 7.28 7.05 2ntmB1 PHE 27 HE2 0.05 -0.04 -0.02 -0.04 7.38 7.33 2ntmB1 PHE 27 HZ 0.05 0.02 -0.06 -0.04 7.32 7.29 2ntmB1 PRO 28 HA 0.07 0.16 0.58 -0.51 4.44 4.74 2ntmB1 PRO 28 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2ntmB1 PRO 28 HB3 0.04 0.12 0.06 -0.04 2.02 2.21 2ntmB1 PRO 28 HG2 -0.02 0.07 -0.02 -0.04 2.03 2.02 2ntmB1 PRO 28 HG3 0.01 0.13 -0.23 -0.04 2.03 1.90 2ntmB1 PRO 28 HD2 -0.07 0.10 0.00 -0.04 3.68 3.67 2ntmB1 PRO 28 HD3 -0.08 0.06 -0.38 -0.04 3.65 3.22 2ntmB1 ASN 29 H -0.06 0.09 -0.29 -0.55 8.53 7.73 2ntmB1 ASN 29 HA -0.09 0.14 0.50 -0.75 4.76 4.56 2ntmB1 ASN 29 HB2 -0.40 -0.02 0.16 -0.04 2.88 2.58 2ntmB1 ASN 29 HB3 -0.68 -0.00 0.11 -0.04 2.79 2.18 2ntmB1 ASN 29 HD21 -0.23 0.03 0.00 -0.04 7.03 6.79 2ntmB1 ASN 29 HD22 -0.57 -0.01 0.03 -0.04 7.74 7.15 2ntmB1 ARG 30 H 0.01 0.70 -0.13 -0.55 8.46 8.49 2ntmB1 ARG 30 HA 0.02 0.09 0.80 -0.75 4.34 4.50 2ntmB1 ARG 30 HB2 0.05 0.00 -0.18 -0.04 1.90 1.73 2ntmB1 ARG 30 HB3 0.01 0.04 -0.08 -0.04 1.80 1.73 2ntmB1 ARG 30 HG2 0.02 -0.02 -0.29 -0.04 1.67 1.34 2ntmB1 ARG 30 HG3 0.07 -0.12 -0.67 -0.04 1.67 0.90 2ntmB1 ARG 30 HD2 -0.01 0.07 -0.16 -0.04 3.22 3.08 2ntmB1 ARG 30 HD3 0.01 -0.09 -0.20 -0.04 3.22 2.89 2ntmB1 THR 31 H 0.00 0.65 0.26 -0.55 8.28 8.65 2ntmB1 THR 31 HA 0.02 0.15 0.70 -0.75 4.39 4.51 2ntmB1 THR 31 HB 0.02 0.04 -0.20 -0.04 4.32 4.14 2ntmB1 THR 31 HG23 0.02 -0.00 -0.25 -0.04 1.22 0.94 2ntmB1 THR 32 H 0.02 0.17 0.19 -0.55 8.28 8.11 2ntmB1 THR 32 HA -0.01 0.40 1.20 -0.75 4.39 5.22 2ntmB1 THR 32 HB 0.03 -0.04 -0.08 -0.04 4.32 4.19 2ntmB1 THR 32 HG23 0.07 -0.01 -0.28 -0.04 1.22 0.96 2ntmB1 SER 33 H -0.01 0.74 0.30 -0.55 8.46 8.95 2ntmB1 SER 33 HA 0.01 0.15 1.00 -0.75 4.49 4.89 2ntmB1 SER 33 HB2 -0.00 0.01 -0.15 -0.04 3.95 3.77 2ntmB1 SER 33 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.87 2ntmB1 ILE 34 H 0.01 0.14 0.14 -0.55 8.25 8.00 2ntmB1 ILE 34 HA 0.01 0.15 0.78 -0.75 4.18 4.36 2ntmB1 ILE 34 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 2ntmB1 ILE 34 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 2ntmB1 ILE 34 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 2ntmB1 ILE 34 HG23 0.03 0.02 -0.03 -0.04 0.93 0.91 2ntmB1 ILE 34 HD13 0.04 -0.03 -0.15 -0.04 0.88 0.69 2ntmB1 GLN 35 H 0.00 0.75 0.41 -0.55 8.47 9.08 2ntmB1 GLN 35 HA 0.01 0.11 0.62 -0.75 4.36 4.35 2ntmB1 GLN 35 HB2 -0.01 0.03 -0.08 -0.04 2.15 2.05 2ntmB1 GLN 35 HB3 -0.00 -0.08 0.12 -0.04 2.02 2.01 2ntmB1 GLN 35 HG2 -0.00 -0.01 -0.77 -0.04 2.40 1.58 2ntmB1 GLN 35 HG3 -0.01 -0.02 -0.16 -0.04 2.39 2.16 2ntmB1 GLN 35 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 2ntmB1 GLN 35 HE22 0.00 -0.04 -0.16 -0.04 7.69 7.45 2ntmB1 GLU 36 H 0.00 0.13 0.12 -0.55 8.60 8.31 2ntmB1 GLU 36 HA 0.01 0.01 0.43 -0.75 4.29 3.98 2ntmB1 GLU 36 HB2 0.01 0.00 0.14 -0.04 2.09 2.20 2ntmB1 GLU 36 HB3 0.00 0.01 0.18 -0.04 1.99 2.14 2ntmB1 GLU 36 HG2 0.00 0.03 -0.16 -0.04 2.34 2.17 2ntmB1 GLU 36 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.29 2ntmB1 GLU 37 H 0.02 0.13 0.28 -0.55 8.60 8.48 2ntmB1 GLU 37 HA 0.01 0.00 0.40 -0.75 4.29 3.95 2ntmB1 GLU 37 HB2 -0.01 0.23 0.05 -0.04 2.09 2.32 2ntmB1 GLU 37 HB3 -0.02 0.12 0.36 -0.04 1.99 2.41 2ntmB1 GLU 37 HG2 0.01 -0.12 -0.11 -0.04 2.34 2.09 2ntmB1 GLU 37 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 2ntmB1 ARG 38 H -0.00 0.44 -0.30 -0.55 8.46 8.05 2ntmB1 ARG 38 HA -0.04 0.10 0.53 -0.75 4.34 4.18 2ntmB1 ARG 38 HB2 -0.04 0.02 0.06 -0.04 1.90 1.89 2ntmB1 ARG 38 HB3 -0.04 0.05 -0.06 -0.04 1.80 1.71 2ntmB1 ARG 38 HG2 -0.02 0.28 -0.30 -0.04 1.67 1.59 2ntmB1 ARG 38 HG3 -0.02 -0.15 -0.37 -0.04 1.67 1.09 2ntmB1 ARG 38 HD2 -0.03 -0.05 -0.23 -0.04 3.22 2.87 2ntmB1 ARG 38 HD3 -0.03 0.01 -0.13 -0.04 3.22 3.03 2ntmB1 VAL 39 H -0.04 0.53 0.29 -0.55 8.24 8.47 2ntmB1 VAL 39 HA -0.01 0.26 1.01 -0.75 4.13 4.63 2ntmB1 VAL 39 HB -0.01 -0.07 0.06 -0.04 2.12 2.05 2ntmB1 VAL 39 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 2ntmB1 VAL 39 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.75 2ntmB1 ALA 40 H -0.03 0.61 0.27 -0.55 8.40 8.71 2ntmB1 ALA 40 HA -0.10 0.11 1.11 -0.75 4.34 4.70 2ntmB1 ALA 40 HB3 -0.07 0.02 -0.10 -0.04 1.41 1.23 2ntmB1 VAL 41 H -0.29 0.73 0.33 -0.55 8.24 8.47 2ntmB1 VAL 41 HA -0.09 0.21 0.85 -0.75 4.13 4.34 2ntmB1 VAL 41 HB -0.88 -0.03 0.22 -0.04 2.12 1.39 2ntmB1 VAL 41 HG13 -0.15 0.01 -0.10 -0.04 0.97 0.70 2ntmB1 VAL 41 HG23 -0.01 -0.03 -0.08 -0.04 0.95 0.79 2ntmB1 VAL 42 H -0.06 0.63 0.31 -0.55 8.24 8.57 2ntmB1 VAL 42 HA -0.09 0.16 0.91 -0.75 4.13 4.36 2ntmB1 VAL 42 HB -0.02 0.05 0.03 -0.04 2.12 2.13 2ntmB1 VAL 42 HG13 -0.06 -0.04 -0.36 -0.04 0.97 0.47 2ntmB1 VAL 42 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 2ntmB1 PRO 43 HA 0.04 0.29 0.58 -0.51 4.44 4.84 2ntmB1 PRO 43 HB2 0.07 -0.12 -0.19 -0.04 2.28 2.00 2ntmB1 PRO 43 HB3 0.12 0.09 -0.15 -0.04 2.02 2.04 2ntmB1 PRO 43 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 2ntmB1 PRO 43 HG3 0.02 0.07 -0.03 -0.04 2.03 2.04 2ntmB1 PRO 43 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 2ntmB1 PRO 43 HD3 -0.05 0.16 0.15 -0.04 3.65 3.87 2ntmB1 VAL 44 H 0.07 0.51 0.03 -0.55 8.24 8.30 2ntmB1 VAL 44 HA 0.06 0.06 0.43 -0.75 4.13 3.92 2ntmB1 VAL 44 HB 0.12 0.01 -0.08 -0.04 2.12 2.13 2ntmB1 VAL 44 HG13 0.08 0.03 -0.05 -0.04 0.97 0.99 2ntmB1 VAL 44 HG23 0.03 0.02 -0.37 -0.04 0.95 0.59 2ntmB1 GLU 45 H 0.06 0.12 0.08 -0.55 8.60 8.31 2ntmB1 GLU 45 HA 0.04 -0.04 0.37 -0.75 4.29 3.91 2ntmB1 GLU 45 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 2ntmB1 GLU 45 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 2ntmB1 GLU 45 HG2 0.01 0.03 -0.20 -0.04 2.34 2.14 2ntmB1 GLU 45 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 2ntmB1 GLY 46 H 0.02 0.05 0.20 -0.55 8.43 8.15 2ntmB1 GLY 46 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 2ntmB1 GLY 46 HA3 -0.12 0.21 0.65 -0.51 4.01 4.25 2ntmB1 HIS 47 H 0.10 0.35 -0.03 -0.55 8.41 8.28 2ntmB1 HIS 47 HA 0.06 0.21 0.94 -0.75 4.63 5.09 2ntmB1 HIS 47 HB2 0.05 0.20 0.05 -0.04 3.26 3.53 2ntmB1 HIS 47 HB3 0.08 -0.09 0.20 -0.04 3.20 3.35 2ntmB1 HIS 47 HD2 0.05 -0.06 0.07 -0.04 6.97 6.99 2ntmB1 HIS 47 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 2ntmB1 GLU 48 H 0.08 0.04 0.03 -0.55 8.60 8.21 2ntmB1 GLU 48 HA 0.09 0.10 0.29 -0.75 4.29 4.02 2ntmB1 GLU 48 HB2 0.10 -0.02 0.01 -0.04 2.09 2.14 2ntmB1 GLU 48 HB3 0.15 0.07 -0.03 -0.04 1.99 2.13 2ntmB1 GLU 48 HG2 0.06 0.06 0.01 -0.04 2.34 2.43 2ntmB1 GLU 48 HG3 0.06 0.07 0.02 -0.04 2.34 2.45 2ntmB1 ARG 49 H 0.13 0.03 -0.56 -0.55 8.46 7.51 2ntmB1 ARG 49 HA 0.40 0.06 0.40 -0.75 4.34 4.45 2ntmB1 ARG 49 HB2 0.12 0.06 -0.03 -0.04 1.90 2.01 2ntmB1 ARG 49 HB3 0.11 0.03 0.03 -0.04 1.80 1.93 2ntmB1 ARG 49 HG2 0.05 0.00 -0.03 -0.04 1.67 1.65 2ntmB1 ARG 49 HG3 0.06 -0.08 -0.07 -0.04 1.67 1.54 2ntmB1 ARG 49 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2ntmB1 ARG 49 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 2ntmB1 ASP 50 H 0.20 0.69 -0.10 -0.55 8.40 8.63 2ntmB1 ASP 50 HA 0.23 0.00 0.36 -0.75 4.63 4.46 2ntmB1 ASP 50 HB2 0.15 0.04 0.06 -0.04 2.71 2.92 2ntmB1 ASP 50 HB3 0.28 -0.03 0.02 -0.04 2.70 2.93 2ntmB1 VAL 51 H 0.03 0.35 -0.26 -0.55 8.24 7.80 2ntmB1 VAL 51 HA -0.16 0.05 0.42 -0.75 4.13 3.69 2ntmB1 VAL 51 HB -0.42 0.16 0.10 -0.04 2.12 1.92 2ntmB1 VAL 51 HG13 -0.58 -0.01 -0.10 -0.04 0.97 0.24 2ntmB1 VAL 51 HG23 -0.12 -0.03 0.07 -0.04 0.95 0.83 2ntmB1 PHE 52 H 0.19 0.58 -0.37 -0.55 8.34 8.19 2ntmB1 PHE 52 HA -0.01 0.17 0.75 -0.75 4.62 4.77 2ntmB1 PHE 52 HB2 0.02 0.08 0.08 -0.04 3.15 3.29 2ntmB1 PHE 52 HB3 0.01 -0.03 0.12 -0.04 3.06 3.11 2ntmB1 PHE 52 HD2 0.01 0.09 0.05 -0.04 7.28 7.39 2ntmB1 PHE 52 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 2ntmB1 PHE 52 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 2ntmB1 ARG 53 H 0.10 0.55 -0.06 -0.55 8.46 8.50 2ntmB1 ARG 53 HA 0.09 0.15 0.81 -0.75 4.34 4.64 2ntmB1 ARG 53 HB2 0.20 0.06 0.12 -0.04 1.90 2.24 2ntmB1 ARG 53 HB3 0.16 -0.04 0.12 -0.04 1.80 1.99 2ntmB1 ARG 53 HG2 0.11 0.02 -0.04 -0.04 1.67 1.72 2ntmB1 ARG 53 HG3 0.15 -0.00 -0.12 -0.04 1.67 1.66 2ntmB1 ARG 53 HD2 0.15 -0.01 -0.02 -0.04 3.22 3.29 2ntmB1 ARG 53 HD3 0.11 -0.00 0.01 -0.04 3.22 3.29 2ntmB1 ASN 54 H -0.04 0.30 -0.12 -0.55 8.53 8.12 2ntmB1 ASN 54 HA -0.11 0.17 0.65 -0.75 4.76 4.72 2ntmB1 ASN 54 HB2 -0.14 0.07 -0.16 -0.04 2.88 2.61 2ntmB1 ASN 54 HB3 -0.46 -0.02 0.09 -0.04 2.79 2.36 2ntmB1 ASN 54 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.96 2ntmB1 ASN 54 HD22 -0.10 0.04 -0.02 -0.04 7.74 7.61 2ntmB1 PRO 55 HA -0.20 0.19 0.59 -0.51 4.44 4.51 2ntmB1 PRO 55 HB2 -0.31 0.01 0.19 -0.04 2.28 2.13 2ntmB1 PRO 55 HB3 -0.22 0.07 0.10 -0.04 2.02 1.93 2ntmB1 PRO 55 HG2 -1.32 0.02 -0.13 -0.04 2.03 0.55 2ntmB1 PRO 55 HG3 -0.43 0.06 0.02 -0.04 2.03 1.65 2ntmB1 PRO 55 HD2 -0.33 0.08 0.14 -0.04 3.68 3.52 2ntmB1 PRO 55 HD3 -0.20 0.20 0.01 -0.04 3.65 3.63 2ntmB1 TYR 56 H -0.16 0.07 -0.52 -0.55 8.29 7.13 2ntmB1 TYR 56 HA 0.01 0.28 1.04 -0.75 4.56 5.13 2ntmB1 TYR 56 HB2 -0.02 -0.04 -0.03 -0.04 3.06 2.93 2ntmB1 TYR 56 HB3 -0.02 0.05 0.15 -0.04 2.98 3.12 2ntmB1 TYR 56 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 2ntmB1 TYR 56 HE2 -0.00 0.04 -0.19 -0.04 6.85 6.66 2ntmB1 ILE 57 H -0.04 0.19 -0.04 -0.55 8.25 7.82 2ntmB1 ILE 57 HA 0.21 0.26 0.87 -0.75 4.18 4.76 2ntmB1 ILE 57 HB -0.09 0.01 -0.04 -0.04 1.89 1.73 2ntmB1 ILE 57 HG12 -0.20 0.22 0.11 -0.04 1.49 1.59 2ntmB1 ILE 57 HG13 -0.11 -0.00 -0.15 -0.04 1.21 0.91 2ntmB1 ILE 57 HG23 -0.48 -0.03 -0.11 -0.04 0.93 0.27 2ntmB1 ILE 57 HD13 -0.25 -0.03 -0.25 -0.04 0.88 0.30 2ntmB1 ALA 58 H 0.02 0.11 -0.05 -0.55 8.40 7.93 2ntmB1 ALA 58 HA -0.28 0.40 0.97 -0.75 4.34 4.67 2ntmB1 ALA 58 HB3 -0.10 -0.03 0.07 -0.04 1.41 1.31 2ntmB1 TYR 59 H -0.54 0.46 0.25 -0.55 8.29 7.91 2ntmB1 TYR 59 HA -0.06 0.01 0.39 -0.75 4.56 4.15 2ntmB1 TYR 59 HB2 -0.10 0.05 -0.40 -0.04 3.06 2.56 2ntmB1 TYR 59 HB3 -0.04 0.14 -0.20 -0.04 2.98 2.84 2ntmB1 TYR 59 HD2 -0.09 0.06 -0.88 -0.04 7.15 6.20 2ntmB1 TYR 59 HE2 -0.05 0.05 -0.11 -0.04 6.85 6.70 2ntmB1 ASN 60 H 0.02 0.11 0.07 -0.55 8.53 8.20 2ntmB1 ASN 60 HA -0.07 0.03 0.71 -0.75 4.76 4.68 2ntmB1 ASN 60 HB2 -0.05 -0.06 0.02 -0.04 2.88 2.76 2ntmB1 ASN 60 HB3 -0.06 0.13 -0.09 -0.04 2.79 2.72 2ntmB1 ASN 60 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.91 2ntmB1 ASN 60 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 2ntmB1 CYS 61 H -0.09 0.42 0.40 -0.55 8.50 8.67 2ntmB1 CYS 61 HA -0.21 0.28 0.83 -0.75 4.58 4.74 2ntmB1 CYS 61 HB2 -1.13 0.03 0.08 -0.04 2.97 1.91 2ntmB1 CYS 61 HB3 -0.22 0.01 -0.03 -0.04 2.97 2.70 2ntmB1 ILE 62 H -0.10 0.32 0.23 -0.55 8.25 8.16 2ntmB1 ILE 62 HA -0.14 0.49 1.12 -0.75 4.18 4.91 2ntmB1 ILE 62 HB -0.04 -0.15 0.06 -0.04 1.89 1.71 2ntmB1 ILE 62 HG12 -0.05 0.11 -0.15 -0.04 1.49 1.35 2ntmB1 ILE 62 HG13 -0.07 -0.08 -0.51 -0.04 1.21 0.52 2ntmB1 ILE 62 HG23 -0.10 0.01 -0.24 -0.04 0.93 0.57 2ntmB1 ILE 62 HD13 0.06 -0.01 -0.34 -0.04 0.88 0.56 2ntmB1 ARG 63 H -0.16 0.65 0.35 -0.55 8.46 8.75 2ntmB1 ARG 63 HA -0.09 0.23 1.02 -0.75 4.34 4.75 2ntmB1 ARG 63 HB2 -0.11 0.00 -0.00 -0.04 1.90 1.75 2ntmB1 ARG 63 HB3 -0.10 -0.01 -0.09 -0.04 1.80 1.56 2ntmB1 ARG 63 HG2 -0.08 -0.01 -0.28 -0.04 1.67 1.26 2ntmB1 ARG 63 HG3 -0.07 -0.01 -0.21 -0.04 1.67 1.34 2ntmB1 ARG 63 HD2 -0.06 0.15 0.07 -0.04 3.22 3.34 2ntmB1 ARG 63 HD3 -0.05 -0.06 -0.06 -0.04 3.22 3.01 2ntmB1 ILE 64 H -0.09 0.83 0.35 -0.55 8.25 8.79 2ntmB1 ILE 64 HA -0.31 0.23 1.14 -0.75 4.18 4.49 2ntmB1 ILE 64 HB -0.04 -0.04 0.21 -0.04 1.89 1.98 2ntmB1 ILE 64 HG12 -0.10 -0.01 -0.31 -0.04 1.49 1.03 2ntmB1 ILE 64 HG13 0.00 -0.03 -0.16 -0.04 1.21 0.98 2ntmB1 ILE 64 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.68 2ntmB1 ILE 64 HD13 -0.57 0.04 -0.14 -0.04 0.88 0.17 2ntmB1 VAL 65 H -0.17 0.74 0.16 -0.55 8.24 8.42 2ntmB1 VAL 65 HA -0.03 0.16 0.96 -0.75 4.13 4.46 2ntmB1 VAL 65 HB -0.03 0.00 0.01 -0.04 2.12 2.06 2ntmB1 VAL 65 HG13 -0.06 0.01 -0.21 -0.04 0.97 0.67 2ntmB1 VAL 65 HG23 -0.07 -0.01 0.03 -0.04 0.95 0.86 2ntmB1 GLY 66 H 0.02 0.19 0.06 -0.55 8.43 8.15 2ntmB1 GLY 66 HA2 0.06 0.06 0.36 -0.51 4.01 3.98 2ntmB1 GLY 66 HA3 0.04 0.03 0.47 -0.51 4.01 4.03 2ntmB1 ASP 67 H 0.08 0.16 0.26 -0.55 8.40 8.35 2ntmB1 ASP 67 HA 0.32 0.13 0.61 -0.75 4.63 4.93 2ntmB1 ASP 67 HB2 0.14 -0.09 0.22 -0.04 2.71 2.94 2ntmB1 ASP 67 HB3 0.10 0.04 0.10 -0.04 2.70 2.89 2ntmB1 THR 68 H 0.02 0.53 -0.28 -0.55 8.28 8.00 2ntmB1 THR 68 HA 0.01 0.36 1.16 -0.75 4.39 5.17 2ntmB1 THR 68 HB -0.07 0.10 0.10 -0.04 4.32 4.42 2ntmB1 THR 68 HG23 -0.07 -0.01 -0.19 -0.04 1.22 0.91 2ntmB1 ALA 69 H -0.39 0.63 0.38 -0.55 8.40 8.48 2ntmB1 ALA 69 HA -0.70 0.22 0.96 -0.75 4.34 4.07 2ntmB1 ALA 69 HB3 -1.64 -0.01 0.00 -0.04 1.41 -0.28 2ntmB1 VAL 70 H -0.28 0.66 0.39 -0.55 8.24 8.45 2ntmB1 VAL 70 HA -0.15 0.26 1.19 -0.75 4.13 4.68 2ntmB1 VAL 70 HB -0.14 -0.02 0.13 -0.04 2.12 2.05 2ntmB1 VAL 70 HG13 -0.10 -0.00 -0.11 -0.04 0.97 0.72 2ntmB1 VAL 70 HG23 -0.12 -0.02 -0.23 -0.04 0.95 0.54 2ntmB1 VAL 71 H -0.10 0.70 0.44 -0.55 8.24 8.74 2ntmB1 VAL 71 HA -0.15 0.45 1.16 -0.75 4.13 4.83 2ntmB1 VAL 71 HB -0.07 -0.08 -0.14 -0.04 2.12 1.79 2ntmB1 VAL 71 HG13 -0.02 0.02 0.02 -0.04 0.97 0.94 2ntmB1 VAL 71 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 2ntmB1 SER 72 H -0.29 0.76 0.41 -0.55 8.46 8.79 2ntmB1 SER 72 HA -0.05 0.15 0.58 -0.75 4.49 4.42 2ntmB1 SER 72 HB2 -0.06 0.20 0.25 -0.04 3.95 4.30 2ntmB1 SER 72 HB3 -0.20 -0.06 -0.38 -0.04 3.93 3.25 2ntmB1 ASN 73 H -0.01 0.34 0.22 -0.55 8.53 8.54 2ntmB1 ASN 73 HA -0.15 0.17 0.70 -0.75 4.76 4.73 2ntmB1 ASN 73 HB2 0.04 0.01 0.19 -0.04 2.88 3.08 2ntmB1 ASN 73 HB3 0.17 0.01 0.02 -0.04 2.79 2.95 2ntmB1 ASN 73 HD21 -0.09 0.36 0.21 -0.04 7.03 7.47 2ntmB1 ASN 73 HD22 -0.09 -0.06 0.11 -0.04 7.74 7.66 2ntmB1 GLY 74 H -0.77 0.08 -0.24 -0.55 8.43 6.94 2ntmB1 GLY 74 HA2 -0.87 0.31 0.63 -0.51 4.01 3.57 2ntmB1 GLY 74 HA3 -0.21 0.01 0.32 -0.51 4.01 3.62 2ntmB1 SER 75 H -0.04 0.30 0.15 -0.55 8.46 8.33 2ntmB1 SER 75 HA -0.03 0.08 0.54 -0.75 4.49 4.33 2ntmB1 SER 75 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 2ntmB1 SER 75 HB3 0.03 0.11 0.16 -0.04 3.93 4.20 2ntmB1 HIS 76 H 0.02 0.15 -0.32 -0.55 8.41 7.71 2ntmB1 HIS 76 HA -0.05 0.04 0.32 -0.75 4.63 4.18 2ntmB1 HIS 76 HB2 -0.07 -0.00 -0.07 -0.04 3.26 3.08 2ntmB1 HIS 76 HB3 -0.07 0.12 -0.02 -0.04 3.20 3.20 2ntmB1 HIS 76 HD2 -0.08 0.02 -0.25 -0.04 6.97 6.61 2ntmB1 HIS 76 HE1 -0.20 0.13 -0.15 -0.04 7.75 7.48 2ntmB1 THR 77 H -0.39 0.45 -0.84 -0.55 8.28 6.95 2ntmB1 THR 77 HA -0.17 0.00 0.25 -0.75 4.39 3.72 2ntmB1 THR 77 HB -0.16 0.20 0.05 -0.04 4.32 4.37 2ntmB1 THR 77 HG23 -0.12 -0.06 -0.59 -0.04 1.22 0.41 2ntmB1 ASP 78 H -0.08 0.66 -0.10 -0.55 8.40 8.34 2ntmB1 ASP 78 HA -0.06 0.10 0.63 -0.75 4.63 4.55 2ntmB1 ASP 78 HB2 -0.03 0.08 0.03 -0.04 2.71 2.74 2ntmB1 ASP 78 HB3 -0.03 -0.02 0.00 -0.04 2.70 2.62 2ntmB1 THR 79 H -0.03 0.19 -0.19 -0.55 8.28 7.70 2ntmB1 THR 79 HA -0.02 0.07 0.37 -0.75 4.39 4.05 2ntmB1 THR 79 HB 0.02 0.06 0.08 -0.04 4.32 4.44 2ntmB1 THR 79 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2ntmB1 ILE 80 H -0.03 0.61 -0.22 -0.55 8.25 8.07 2ntmB1 ILE 80 HA -0.03 0.09 0.26 -0.75 4.18 3.74 2ntmB1 ILE 80 HB -0.04 0.07 -0.05 -0.04 1.89 1.82 2ntmB1 ILE 80 HG12 -0.01 0.07 -0.17 -0.04 1.49 1.34 2ntmB1 ILE 80 HG13 0.02 0.24 -0.01 -0.04 1.21 1.42 2ntmB1 ILE 80 HG23 -0.04 -0.04 -0.33 -0.04 0.93 0.48 2ntmB1 ILE 80 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.67 2ntmB1 ALA 81 H -0.06 0.40 -0.30 -0.55 8.40 7.89 2ntmB1 ALA 81 HA -0.07 0.00 0.32 -0.75 4.34 3.84 2ntmB1 ALA 81 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 2ntmB1 ASP 82 H -0.04 0.60 -0.28 -0.55 8.40 8.13 2ntmB1 ASP 82 HA -0.03 -0.02 0.32 -0.75 4.63 4.15 2ntmB1 ASP 82 HB2 -0.03 0.13 0.08 -0.04 2.71 2.85 2ntmB1 ASP 82 HB3 -0.02 -0.04 -0.04 -0.04 2.70 2.56 2ntmB1 LYS 83 H -0.03 0.41 -0.32 -0.55 8.42 7.93 2ntmB1 LYS 83 HA -0.03 0.05 0.29 -0.75 4.32 3.87 2ntmB1 LYS 83 HB2 -0.04 0.10 0.06 -0.04 1.87 1.96 2ntmB1 LYS 83 HB3 -0.04 -0.08 -0.13 -0.04 1.79 1.50 2ntmB1 LYS 83 HG2 -0.03 0.22 0.02 -0.04 1.46 1.64 2ntmB1 LYS 83 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.28 2ntmB1 LYS 83 HD2 -0.03 0.00 -0.07 -0.04 1.69 1.56 2ntmB1 LYS 83 HD3 -0.02 -0.03 -0.13 -0.04 1.68 1.45 2ntmB1 LYS 83 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2ntmB1 LYS 83 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.83 2ntmB1 VAL 84 H -0.04 0.51 -0.23 -0.55 8.24 7.93 2ntmB1 VAL 84 HA -0.03 0.10 0.40 -0.75 4.13 3.84 2ntmB1 VAL 84 HB -0.05 0.17 0.14 -0.04 2.12 2.34 2ntmB1 VAL 84 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 2ntmB1 VAL 84 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 2ntmB1 ALA 85 H -0.03 0.73 -0.11 -0.55 8.40 8.44 2ntmB1 ALA 85 HA -0.02 -0.05 0.36 -0.75 4.34 3.88 2ntmB1 ALA 85 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 2ntmB1 LEU 86 H -0.02 0.62 -0.21 -0.55 8.37 8.22 2ntmB1 LEU 86 HA -0.01 0.01 0.45 -0.75 4.35 4.05 2ntmB1 LEU 86 HB2 -0.02 0.06 0.04 -0.04 1.64 1.68 2ntmB1 LEU 86 HB3 -0.01 -0.07 0.13 -0.04 1.64 1.65 2ntmB1 LEU 86 HG -0.02 0.08 0.01 -0.04 1.64 1.67 2ntmB1 LEU 86 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2ntmB1 LEU 86 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 2ntmB1 GLY 87 H -0.02 0.34 -0.87 -0.55 8.43 7.34 2ntmB1 GLY 87 HA2 -0.01 -0.07 0.33 -0.51 4.01 3.75 2ntmB1 GLY 87 HA3 -0.01 0.06 0.74 -0.51 4.01 4.29 2ntmB1 MET 88 H -0.02 0.31 0.13 -0.55 8.47 8.34 2ntmB1 MET 88 HA -0.03 0.02 0.31 -0.75 4.52 4.06 2ntmB1 MET 88 HB2 -0.03 0.24 -0.19 -0.04 2.15 2.13 2ntmB1 MET 88 HB3 -0.04 -0.08 -0.44 -0.04 2.03 1.43 2ntmB1 MET 88 HG2 -0.06 -0.01 -0.17 -0.04 2.63 2.35 2ntmB1 MET 88 HG3 -0.04 -0.02 0.02 -0.04 2.56 2.47 2ntmB1 MET 88 HE3 -0.03 0.03 -0.07 -0.04 2.10 1.98 2ntmB1 ASN 89 H -0.05 0.13 0.06 -0.55 8.53 8.12 2ntmB1 ASN 89 HA -0.04 0.13 0.48 -0.75 4.76 4.58 2ntmB1 ASN 89 HB2 -0.07 -0.04 0.08 -0.04 2.88 2.80 2ntmB1 ASN 89 HB3 -0.04 0.11 0.08 -0.04 2.79 2.91 2ntmB1 ASN 89 HD21 -0.14 0.10 -0.05 -0.04 7.03 6.90 2ntmB1 ASN 89 HD22 -0.20 -0.04 -0.09 -0.04 7.74 7.36 2ntmB1 LEU 90 H -0.05 0.16 0.11 -0.55 8.37 8.05 2ntmB1 LEU 90 HA -0.08 0.15 0.28 -0.75 4.35 3.94 2ntmB1 LEU 90 HB2 0.03 -0.05 0.01 -0.04 1.64 1.59 2ntmB1 LEU 90 HB3 0.07 0.06 -0.07 -0.04 1.64 1.66 2ntmB1 LEU 90 HG 0.07 -0.04 0.03 -0.04 1.64 1.66 2ntmB1 LEU 90 HD13 0.13 -0.01 -0.25 -0.04 0.93 0.76 2ntmB1 LEU 90 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2ntmB1 ARG 91 H -0.64 0.09 -0.19 -0.55 8.46 7.17 2ntmB1 ARG 91 HA -0.68 0.09 0.20 -0.75 4.34 3.20 2ntmB1 ARG 91 HB2 -1.47 0.00 0.01 -0.04 1.90 0.40 2ntmB1 ARG 91 HB3 -0.43 -0.02 -0.04 -0.04 1.80 1.27 2ntmB1 ARG 91 HG2 -0.24 -0.02 -0.18 -0.04 1.67 1.19 2ntmB1 ARG 91 HG3 -0.35 0.04 -0.10 -0.04 1.67 1.22 2ntmB1 ARG 91 HD2 -0.06 0.08 -0.05 -0.04 3.22 3.15 2ntmB1 ARG 91 HD3 -0.09 -0.01 -0.04 -0.04 3.22 3.04 2ntmB1 ASP 92 H -0.21 0.08 -0.33 -0.55 8.40 7.40 2ntmB1 ASP 92 HA -0.11 0.08 0.43 -0.75 4.63 4.28 2ntmB1 ASP 92 HB2 -0.09 0.01 0.00 -0.04 2.71 2.59 2ntmB1 ASP 92 HB3 -0.07 0.06 -0.07 -0.04 2.70 2.58 2ntmB1 ALA 93 H -0.11 0.57 -0.23 -0.55 8.40 8.09 2ntmB1 ALA 93 HA -0.06 0.04 0.27 -0.75 4.34 3.84 2ntmB1 ALA 93 HB3 -0.06 0.04 -0.08 -0.04 1.41 1.27 2ntmB1 ILE 94 H -0.09 0.52 -0.26 -0.55 8.25 7.87 2ntmB1 ILE 94 HA -0.03 0.03 0.30 -0.75 4.18 3.72 2ntmB1 ILE 94 HB -0.06 0.07 -0.03 -0.04 1.89 1.82 2ntmB1 ILE 94 HG12 -0.01 -0.03 -0.19 -0.04 1.49 1.22 2ntmB1 ILE 94 HG13 -0.04 0.06 -0.09 -0.04 1.21 1.10 2ntmB1 ILE 94 HG23 -0.01 0.00 -0.31 -0.04 0.93 0.57 2ntmB1 ILE 94 HD13 0.03 -0.03 -0.28 -0.04 0.88 0.56 2ntmB1 GLY 95 H -0.09 0.57 -0.12 -0.55 8.43 8.24 2ntmB1 GLY 95 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 2ntmB1 GLY 95 HA3 -0.06 0.06 0.27 -0.51 4.01 3.77 2ntmB1 LEU 96 H -0.06 0.81 -0.18 -0.55 8.37 8.40 2ntmB1 LEU 96 HA -0.04 0.04 0.43 -0.75 4.35 4.02 2ntmB1 LEU 96 HB2 -0.04 -0.06 0.04 -0.04 1.64 1.54 2ntmB1 LEU 96 HB3 -0.04 0.13 0.04 -0.04 1.64 1.73 2ntmB1 LEU 96 HG -0.03 -0.00 -0.26 -0.04 1.64 1.30 2ntmB1 LEU 96 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 2ntmB1 LEU 96 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2ntmB1 SER 97 H -0.04 0.43 -0.33 -0.55 8.46 7.98 2ntmB1 SER 97 HA -0.03 0.08 0.53 -0.75 4.49 4.31 2ntmB1 SER 97 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 2ntmB1 SER 97 HB3 0.01 -0.13 -0.02 -0.04 3.93 3.75 2ntmB1 LEU 98 H -0.05 0.64 -0.07 -0.55 8.37 8.34 2ntmB1 LEU 98 HA -0.14 0.03 0.38 -0.75 4.35 3.87 2ntmB1 LEU 98 HB2 -0.06 0.05 -0.04 -0.04 1.64 1.55 2ntmB1 LEU 98 HB3 -0.09 -0.02 -0.11 -0.04 1.64 1.39 2ntmB1 LEU 98 HG -0.06 0.07 -0.13 -0.04 1.64 1.48 2ntmB1 LEU 98 HD13 -0.05 -0.01 -0.40 -0.04 0.93 0.43 2ntmB1 LEU 98 HD23 -0.25 -0.01 -0.23 -0.04 0.89 0.36 2ntmB1 LEU 99 H -0.05 0.44 -0.28 -0.55 8.37 7.93 2ntmB1 LEU 99 HA -0.04 0.04 0.39 -0.75 4.35 3.99 2ntmB1 LEU 99 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 2ntmB1 LEU 99 HB3 -0.04 0.04 0.12 -0.04 1.64 1.72 2ntmB1 LEU 99 HG -0.03 0.03 -0.27 -0.04 1.64 1.33 2ntmB1 LEU 99 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 2ntmB1 LEU 99 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2ntmB1 ALA 100 H -0.05 0.28 -0.31 -0.55 8.40 7.78 2ntmB1 ALA 100 HA -0.04 0.05 0.45 -0.75 4.34 4.05 2ntmB1 ALA 100 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.40 2ntmB1 MET 101 H -0.07 0.48 -0.10 -0.55 8.47 8.24 2ntmB1 MET 101 HA -0.06 0.10 0.69 -0.75 4.52 4.49 2ntmB1 MET 101 HB2 -0.10 0.04 0.08 -0.04 2.15 2.12 2ntmB1 MET 101 HB3 -0.06 -0.06 0.02 -0.04 2.03 1.90 2ntmB1 MET 101 HG2 -0.02 0.01 -0.09 -0.04 2.63 2.49 2ntmB1 MET 101 HG3 -0.03 0.10 0.05 -0.04 2.56 2.63 2ntmB1 MET 101 HE3 0.02 0.00 -0.04 -0.04 2.10 2.05 2ntmB1 ASP 102 H -0.12 0.34 -0.11 -0.55 8.40 7.97 2ntmB1 ASP 102 HA -0.11 0.04 0.32 -0.75 4.63 4.13 2ntmB1 ASP 102 HB2 -0.17 0.02 -0.87 -0.04 2.71 1.64 2ntmB1 ASP 102 HB3 -0.39 0.15 0.03 -0.04 2.70 2.46 2ntmB1 TYR 103 H -0.21 0.08 0.04 -0.55 8.29 7.65 2ntmB1 TYR 103 HA -0.13 0.01 0.46 -0.75 4.56 4.14 2ntmB1 TYR 103 HB2 -0.07 0.25 -0.24 -0.04 3.06 2.96 2ntmB1 TYR 103 HB3 -0.07 -0.11 -0.15 -0.04 2.98 2.61 2ntmB1 TYR 103 HD2 -0.04 0.16 -0.36 -0.04 7.15 6.87 2ntmB1 TYR 103 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 2ntmB1 GLU 104 H -0.07 0.87 0.17 -0.55 8.60 9.03 2ntmB1 GLU 104 HA -0.31 0.10 0.52 -0.75 4.29 3.85 2ntmB1 GLU 104 HB2 -0.41 -0.09 0.12 -0.04 2.09 1.67 2ntmB1 GLU 104 HB3 -1.70 -0.07 -0.01 -0.04 1.99 0.17 2ntmB1 GLU 104 HG2 -0.49 0.01 -0.03 -0.04 2.34 1.79 2ntmB1 GLU 104 HG3 -0.30 0.14 -0.03 -0.04 2.34 2.11 2ntmB1 LYS 105 H 0.06 0.19 0.11 -0.55 8.42 8.23 2ntmB1 LYS 105 HA 0.17 0.13 0.54 -0.75 4.32 4.41 2ntmB1 LYS 105 HB2 0.14 -0.03 0.22 -0.04 1.87 2.16 2ntmB1 LYS 105 HB3 0.10 -0.01 0.16 -0.04 1.79 2.00 2ntmB1 LYS 105 HG2 -0.04 0.07 0.10 -0.04 1.46 1.54 2ntmB1 LYS 105 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 2ntmB1 LYS 105 HD2 0.07 -0.05 -0.05 -0.04 1.69 1.63 2ntmB1 LYS 105 HD3 -0.20 0.01 -0.37 -0.04 1.68 1.08 2ntmB1 LYS 105 HE2 -0.21 -0.07 -0.01 -0.04 2.99 2.66 2ntmB1 LYS 105 HE3 -0.94 -0.05 -0.06 -0.04 2.99 1.90 2ntmB1 ASP 106 H 0.12 0.42 0.01 -0.55 8.40 8.41 2ntmB1 ASP 106 HA 0.17 0.27 0.87 -0.75 4.63 5.19 2ntmB1 ASP 106 HB2 0.17 -0.11 0.20 -0.04 2.71 2.94 2ntmB1 ASP 106 HB3 0.31 0.08 -0.08 -0.04 2.70 2.97 2ntmB1 GLU 107 H 0.11 0.15 0.16 -0.55 8.60 8.47 2ntmB1 GLU 107 HA 0.06 0.12 0.41 -0.75 4.29 4.12 2ntmB1 GLU 107 HB2 0.07 0.02 0.17 -0.04 2.09 2.31 2ntmB1 GLU 107 HB3 0.07 -0.06 0.12 -0.04 1.99 2.08 2ntmB1 GLU 107 HG2 0.03 -0.01 0.01 -0.04 2.34 2.34 2ntmB1 GLU 107 HG3 0.01 0.03 -0.15 -0.04 2.34 2.19 2ntmB1 LEU 108 H 0.08 -0.02 -0.20 -0.55 8.37 7.67 2ntmB1 LEU 108 HA -0.01 0.28 0.86 -0.75 4.35 4.72 2ntmB1 LEU 108 HB2 0.08 -0.06 0.03 -0.04 1.64 1.65 2ntmB1 LEU 108 HB3 -0.05 0.07 0.13 -0.04 1.64 1.75 2ntmB1 LEU 108 HG -0.02 -0.12 -0.10 -0.04 1.64 1.36 2ntmB1 LEU 108 HD13 -0.35 0.01 -0.01 -0.04 0.93 0.53 2ntmB1 LEU 108 HD23 -0.08 0.05 -0.07 -0.04 0.89 0.74 2ntmB1 ASN 109 H 0.07 0.37 -0.23 -0.55 8.53 8.19 2ntmB1 ASN 109 HA 0.16 0.19 0.34 -0.75 4.76 4.70 2ntmB1 ASN 109 HB2 -0.15 0.12 -0.09 -0.04 2.88 2.72 2ntmB1 ASN 109 HB3 -0.52 -0.08 0.19 -0.04 2.79 2.33 2ntmB1 ASN 109 HD21 -0.10 -0.00 -0.03 -0.04 7.03 6.85 2ntmB1 ASN 109 HD22 -0.19 -0.03 -0.05 -0.04 7.74 7.43 2ntmB1 THR 110 H 0.09 -0.16 -0.27 -0.55 8.28 7.38 2ntmB1 THR 110 HA 0.16 0.16 0.31 -0.75 4.39 4.26 2ntmB1 THR 110 HB -0.07 -0.08 0.11 -0.04 4.32 4.24 2ntmB1 THR 110 HG23 -0.13 0.08 -0.01 -0.04 1.22 1.12 2ntmB1 PRO 111 HA 0.00 0.13 0.71 -0.51 4.44 4.77 2ntmB1 PRO 111 HB2 -0.07 -0.05 -0.02 -0.04 2.28 2.10 2ntmB1 PRO 111 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 2ntmB1 PRO 111 HG2 -0.04 0.20 0.21 -0.04 2.03 2.36 2ntmB1 PRO 111 HG3 -0.01 -0.07 0.23 -0.04 2.03 2.14 2ntmB1 PRO 111 HD2 -0.14 -0.04 0.30 -0.04 3.68 3.77 2ntmB1 PRO 111 HD3 0.08 0.11 0.27 -0.04 3.65 4.07 2ntmB1 ARG 112 H -0.11 0.36 0.30 -0.55 8.46 8.46 2ntmB1 ARG 112 HA -0.17 0.08 0.80 -0.75 4.34 4.30 2ntmB1 ARG 112 HB2 -0.33 0.02 0.10 -0.04 1.90 1.66 2ntmB1 ARG 112 HB3 -0.99 -0.09 -0.04 -0.04 1.80 0.64 2ntmB1 ARG 112 HG2 -0.29 -0.11 -0.01 -0.04 1.67 1.22 2ntmB1 ARG 112 HG3 -0.24 0.12 -0.02 -0.04 1.67 1.49 2ntmB1 ARG 112 HD2 -0.31 0.07 -0.13 -0.04 3.22 2.81 2ntmB1 ARG 112 HD3 -0.59 -0.24 -0.07 -0.04 3.22 2.27 2ntmB1 ILE 113 H 0.04 0.10 0.15 -0.55 8.25 8.00 2ntmB1 ILE 113 HA -0.02 0.29 1.10 -0.75 4.18 4.79 2ntmB1 ILE 113 HB 0.03 0.03 -0.05 -0.04 1.89 1.85 2ntmB1 ILE 113 HG12 -0.00 0.00 -0.03 -0.04 1.49 1.42 2ntmB1 ILE 113 HG13 0.08 -0.17 -0.08 -0.04 1.21 1.00 2ntmB1 ILE 113 HG23 -0.04 0.02 -0.31 -0.04 0.93 0.56 2ntmB1 ILE 113 HD13 0.03 -0.00 -0.26 -0.04 0.88 0.61 2ntmB1 ALA 114 H 0.02 0.66 0.38 -0.55 8.40 8.92 2ntmB1 ALA 114 HA 0.03 0.21 0.78 -0.75 4.34 4.60 2ntmB1 ALA 114 HB3 0.09 -0.02 -0.13 -0.04 1.41 1.30 2ntmB1 ALA 115 H -0.02 0.60 0.44 -0.55 8.40 8.87 2ntmB1 ALA 115 HA 0.02 0.23 0.86 -0.75 4.34 4.70 2ntmB1 ALA 115 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 2ntmB1 ALA 116 H 0.03 0.56 0.45 -0.55 8.40 8.90 2ntmB1 ALA 116 HA -0.09 0.41 1.10 -0.75 4.34 5.00 2ntmB1 ALA 116 HB3 -0.02 -0.04 -0.01 -0.04 1.41 1.30 2ntmB1 ILE 117 H -0.11 0.58 0.42 -0.55 8.25 8.59 2ntmB1 ILE 117 HA 0.03 0.18 1.08 -0.75 4.18 4.72 2ntmB1 ILE 117 HB -0.04 -0.03 -0.06 -0.04 1.89 1.72 2ntmB1 ILE 117 HG12 0.14 0.05 -0.16 -0.04 1.49 1.48 2ntmB1 ILE 117 HG13 0.02 0.10 0.06 -0.04 1.21 1.35 2ntmB1 ILE 117 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 2ntmB1 ILE 117 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.73 2ntmB1 ASN 118 H 0.07 0.52 0.34 -0.55 8.53 8.91 2ntmB1 ASN 118 HA 0.25 0.48 0.97 -0.75 4.76 5.70 2ntmB1 ASN 118 HB2 0.10 -0.13 0.20 -0.04 2.88 3.00 2ntmB1 ASN 118 HB3 0.07 0.02 -0.04 -0.04 2.79 2.80 2ntmB1 ASN 118 HD21 0.05 -0.06 0.01 -0.04 7.03 6.99 2ntmB1 ASN 118 HD22 0.04 0.08 -0.04 -0.04 7.74 7.77 2ntmB1 GLY 119 H 0.09 0.15 0.19 -0.55 8.43 8.31 2ntmB1 GLY 119 HA2 0.02 0.11 0.38 -0.51 4.01 4.01 2ntmB1 GLY 119 HA3 0.02 0.01 0.38 -0.51 4.01 3.92 2ntmB1 SER 120 H 0.04 -0.12 -0.34 -0.55 8.46 7.49 2ntmB1 SER 120 HA 0.01 0.30 1.07 -0.75 4.49 5.11 2ntmB1 SER 120 HB2 0.04 -0.10 0.08 -0.04 3.95 3.92 2ntmB1 SER 120 HB3 0.02 0.04 0.02 -0.04 3.93 3.96 2ntmB1 GLU 121 H 0.05 -0.04 0.13 -0.55 8.60 8.19 2ntmB1 GLU 121 HA -0.04 0.35 1.04 -0.75 4.29 4.88 2ntmB1 GLU 121 HB2 0.15 -0.07 -0.05 -0.04 2.09 2.08 2ntmB1 GLU 121 HB3 -0.09 0.04 0.17 -0.04 1.99 2.07 2ntmB1 GLU 121 HG2 0.04 0.10 -0.09 -0.04 2.34 2.36 2ntmB1 GLU 121 HG3 0.05 -0.16 -0.28 -0.04 2.34 1.92 2ntmB1 ALA 122 H -0.21 0.32 0.30 -0.55 8.40 8.26 2ntmB1 ALA 122 HA 0.02 0.31 1.03 -0.75 4.34 4.94 2ntmB1 ALA 122 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 2ntmB1 PHE 123 H 0.12 0.65 0.41 -0.55 8.34 8.96 2ntmB1 PHE 123 HA -0.02 0.21 0.93 -0.75 4.62 4.99 2ntmB1 PHE 123 HB2 -0.03 -0.08 -0.09 -0.04 3.15 2.91 2ntmB1 PHE 123 HB3 -0.02 0.09 -0.20 -0.04 3.06 2.88 2ntmB1 PHE 123 HD2 -0.02 0.01 -0.42 -0.04 7.28 6.82 2ntmB1 PHE 123 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.28 2ntmB1 PHE 123 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 2ntmB1 ILE 124 H 0.09 0.83 0.34 -0.55 8.25 8.96 2ntmB1 ILE 124 HA 0.04 0.23 1.18 -0.75 4.18 4.88 2ntmB1 ILE 124 HB 0.00 -0.05 -0.10 -0.04 1.89 1.70 2ntmB1 ILE 124 HG12 0.01 0.00 -0.19 -0.04 1.49 1.27 2ntmB1 ILE 124 HG13 0.02 0.14 0.07 -0.04 1.21 1.40 2ntmB1 ILE 124 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 2ntmB1 ILE 124 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 2ntmB1 GLY 125 H 0.02 0.87 0.45 -0.55 8.43 9.22 2ntmB1 GLY 125 HA2 0.01 0.22 0.97 -0.51 4.01 4.70 2ntmB1 GLY 125 HA3 0.01 -0.09 0.37 -0.51 4.01 3.79 2ntmB1 ILE 126 H -0.02 0.65 0.44 -0.55 8.25 8.77 2ntmB1 ILE 126 HA -0.05 0.28 0.97 -0.75 4.18 4.63 2ntmB1 ILE 126 HB -0.03 -0.00 -0.16 -0.04 1.89 1.66 2ntmB1 ILE 126 HG12 -0.04 -0.08 -0.28 -0.04 1.49 1.05 2ntmB1 ILE 126 HG13 -0.05 0.05 -0.07 -0.04 1.21 1.10 2ntmB1 ILE 126 HG23 -0.02 0.03 -0.06 -0.04 0.93 0.83 2ntmB1 ILE 126 HD13 -0.05 0.06 -0.07 -0.04 0.88 0.78 2ntmB1 VAL 127 H -0.07 0.57 0.30 -0.55 8.24 8.50 2ntmB1 VAL 127 HA -0.02 0.13 1.01 -0.75 4.13 4.50 2ntmB1 VAL 127 HB -0.07 -0.09 -0.07 -0.04 2.12 1.85 2ntmB1 VAL 127 HG13 -0.12 0.03 0.01 -0.04 0.97 0.86 2ntmB1 VAL 127 HG23 -0.01 0.08 0.07 -0.04 0.95 1.05 2ntmB1 THR 128 H 0.01 0.61 0.26 -0.55 8.28 8.61 2ntmB1 THR 128 HA 0.03 0.27 0.99 -0.75 4.39 4.92 2ntmB1 THR 128 HB -0.05 0.02 0.27 -0.04 4.32 4.51 2ntmB1 THR 128 HG23 -0.03 0.04 -0.18 -0.04 1.22 1.02 2ntmB1 ALA 129 H -0.18 0.22 0.24 -0.55 8.40 8.13 2ntmB1 ALA 129 HA -0.17 0.17 0.67 -0.75 4.34 4.26 2ntmB1 ALA 129 HB3 -0.54 0.02 0.13 -0.04 1.41 0.98 2ntmB1 ASP 130 H -0.06 -0.03 -0.07 -0.55 8.40 7.70 2ntmB1 ASP 130 HA -0.03 0.27 0.92 -0.75 4.63 5.03 2ntmB1 ASP 130 HB2 -0.04 -0.02 0.04 -0.04 2.71 2.65 2ntmB1 ASP 130 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 2ntmB1 GLY 131 H -0.00 0.13 -0.22 -0.55 8.43 7.78 2ntmB1 GLY 131 HA2 -0.00 0.11 0.30 -0.51 4.01 3.91 2ntmB1 GLY 131 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 2ntmB1 LEU 132 H -0.01 0.35 0.22 -0.55 8.37 8.39 2ntmB1 LEU 132 HA -0.01 0.20 0.89 -0.75 4.35 4.67 2ntmB1 LEU 132 HB2 -0.01 0.08 -0.04 -0.04 1.64 1.63 2ntmB1 LEU 132 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.61 2ntmB1 LEU 132 HG -0.02 -0.06 -0.28 -0.04 1.64 1.24 2ntmB1 LEU 132 HD13 -0.03 0.05 -0.01 -0.04 0.93 0.90 2ntmB1 LEU 132 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 2ntmB1 MET 133 H -0.02 0.69 0.33 -0.55 8.47 8.93 2ntmB1 MET 133 HA -0.00 0.08 0.72 -0.75 4.52 4.56 2ntmB1 MET 133 HB2 -0.01 0.04 -0.18 -0.04 2.15 1.96 2ntmB1 MET 133 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 2ntmB1 MET 133 HG2 0.01 -0.05 0.02 -0.04 2.63 2.57 2ntmB1 MET 133 HG3 -0.00 0.01 0.01 -0.04 2.56 2.53 2ntmB1 MET 133 HE3 0.02 -0.07 -0.28 -0.04 2.10 1.72 2ntmB1 VAL 134 H 0.01 0.25 0.15 -0.55 8.24 8.11 2ntmB1 VAL 134 HA 0.04 0.27 1.04 -0.75 4.13 4.73 2ntmB1 VAL 134 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 2ntmB1 VAL 134 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 2ntmB1 VAL 134 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.61 2ntmB1 SER 135 H 0.10 0.84 0.37 -0.55 8.46 9.23 2ntmB1 SER 135 HA 0.18 0.10 0.99 -0.75 4.49 5.00 2ntmB1 SER 135 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 2ntmB1 SER 135 HB3 0.04 -0.01 -0.13 -0.04 3.93 3.78 2ntmB1 ARG 136 H -0.00 0.10 0.20 -0.55 8.46 8.20 2ntmB1 ARG 136 HA -1.30 0.09 0.64 -0.75 4.34 3.02 2ntmB1 ARG 136 HB2 -0.32 -0.06 0.17 -0.04 1.90 1.65 2ntmB1 ARG 136 HB3 -0.20 -0.00 0.08 -0.04 1.80 1.65 2ntmB1 ARG 136 HG2 -0.32 0.16 -0.08 -0.04 1.67 1.40 2ntmB1 ARG 136 HG3 -0.71 -0.06 0.14 -0.04 1.67 1.01 2ntmB1 ARG 136 HD2 -0.11 -0.00 -0.00 -0.04 3.22 3.06 2ntmB1 ARG 136 HD3 -0.13 0.01 0.04 -0.04 3.22 3.09 2ntmB1 VAL 137 H -0.39 0.72 0.35 -0.55 8.24 8.37 2ntmB1 VAL 137 HA -0.10 0.17 0.60 -0.75 4.13 4.05 2ntmB1 VAL 137 HB -0.14 -0.11 0.03 -0.04 2.12 1.86 2ntmB1 VAL 137 HG13 -0.07 0.02 -0.23 -0.04 0.97 0.66 2ntmB1 VAL 137 HG23 -0.08 -0.02 -0.28 -0.04 0.95 0.53 2ntmB1 PRO 138 HA -0.06 -0.06 0.46 -0.51 4.44 4.28 2ntmB1 PRO 138 HB2 -0.01 -0.07 0.02 -0.04 2.28 2.19 2ntmB1 PRO 138 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2ntmB1 PRO 138 HG2 -0.00 0.39 0.17 -0.04 2.03 2.54 2ntmB1 PRO 138 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 2ntmB1 PRO 138 HD2 -0.04 0.07 0.18 -0.04 3.68 3.85 2ntmB1 PRO 138 HD3 -0.05 0.17 0.19 -0.04 3.65 3.93 2ntmB1 GLU 139 H -0.05 0.11 0.25 -0.55 8.60 8.36 2ntmB1 GLU 139 HA -0.04 0.09 0.33 -0.75 4.29 3.91 2ntmB1 GLU 139 HB2 -0.03 -0.06 0.16 -0.04 2.09 2.12 2ntmB1 GLU 139 HB3 -0.02 0.02 0.04 -0.04 1.99 2.00 2ntmB1 GLU 139 HG2 -0.06 0.00 0.17 -0.04 2.34 2.41 2ntmB1 GLU 139 HG3 -0.03 0.00 0.10 -0.04 2.34 2.37 2ntmB1 GLU 140 H -0.01 0.01 -0.34 -0.55 8.60 7.72 2ntmB1 GLU 140 HA 0.02 0.15 0.57 -0.75 4.29 4.27 2ntmB1 GLU 140 HB2 0.02 0.00 0.16 -0.04 2.09 2.23 2ntmB1 GLU 140 HB3 0.01 -0.06 0.05 -0.04 1.99 1.96 2ntmB1 GLU 140 HG2 0.02 0.09 -0.26 -0.04 2.34 2.15 2ntmB1 GLU 140 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 2ntmB1 THR 141 H 0.02 0.54 -0.42 -0.55 8.28 7.87 2ntmB1 THR 141 HA 0.08 0.07 0.51 -0.75 4.39 4.30 2ntmB1 THR 141 HB 0.06 0.14 0.05 -0.04 4.32 4.53 2ntmB1 THR 141 HG23 0.03 -0.07 -0.19 -0.04 1.22 0.95 2ntmB1 PRO 142 HA 0.03 0.09 0.67 -0.51 4.44 4.73 2ntmB1 PRO 142 HB2 0.36 0.08 0.08 -0.04 2.28 2.76 2ntmB1 PRO 142 HB3 0.28 0.02 0.00 -0.04 2.02 2.28 2ntmB1 PRO 142 HG2 0.37 -0.04 0.07 -0.04 2.03 2.39 2ntmB1 PRO 142 HG3 0.23 0.03 0.01 -0.04 2.03 2.26 2ntmB1 PRO 142 HD2 0.19 0.14 0.32 -0.04 3.68 4.29 2ntmB1 PRO 142 HD3 0.14 0.18 0.25 -0.04 3.65 4.17 2ntmB1 VAL 143 H 0.07 0.55 0.41 -0.55 8.24 8.72 2ntmB1 VAL 143 HA 0.19 0.22 0.75 -0.75 4.13 4.54 2ntmB1 VAL 143 HB 0.01 -0.09 -0.01 -0.04 2.12 1.99 2ntmB1 VAL 143 HG13 0.03 0.02 -0.32 -0.04 0.97 0.65 2ntmB1 VAL 143 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 2ntmB1 TYR 144 H 0.05 0.54 0.34 -0.55 8.29 8.67 2ntmB1 TYR 144 HA 0.12 0.16 1.05 -0.75 4.56 5.14 2ntmB1 TYR 144 HB2 0.31 0.20 0.12 -0.04 3.06 3.65 2ntmB1 TYR 144 HB3 0.41 -0.13 -0.17 -0.04 2.98 3.05 2ntmB1 TYR 144 HD2 0.21 0.01 -0.22 -0.04 7.15 7.11 2ntmB1 TYR 144 HE2 -0.06 0.02 -0.15 -0.04 6.85 6.62 2ntmB1 ILE 145 H 0.24 0.63 0.36 -0.55 8.25 8.94 2ntmB1 ILE 145 HA -0.13 0.23 0.60 -0.75 4.18 4.14 2ntmB1 ILE 145 HB -0.02 -0.09 -0.42 -0.04 1.89 1.31 2ntmB1 ILE 145 HG12 -0.05 0.15 -0.08 -0.04 1.49 1.46 2ntmB1 ILE 145 HG13 -0.09 0.09 -0.30 -0.04 1.21 0.88 2ntmB1 ILE 145 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.66 2ntmB1 ILE 145 HD13 -0.03 0.01 -0.33 -0.04 0.88 0.48 2ntmB1 SER 146 H -0.06 0.66 0.17 -0.55 8.46 8.68 2ntmB1 SER 146 HA -0.04 0.25 0.99 -0.75 4.49 4.94 2ntmB1 SER 146 HB2 -0.16 0.27 0.08 -0.04 3.95 4.11 2ntmB1 SER 146 HB3 -0.02 -0.09 -0.14 -0.04 3.93 3.63 2ntmB1 THR 147 H -0.29 0.40 0.29 -0.55 8.28 8.13 2ntmB1 THR 147 HA -0.21 0.08 0.56 -0.75 4.39 4.07 2ntmB1 THR 147 HB -0.79 -0.05 0.09 -0.04 4.32 3.53 2ntmB1 THR 147 HG23 -0.22 0.06 0.11 -0.04 1.22 1.13 2ntmB1 TYR 148 H -0.32 0.53 0.01 -0.55 8.29 7.96 2ntmB1 TYR 148 HA -0.06 0.14 0.81 -0.75 4.56 4.69 2ntmB1 TYR 148 HB2 -0.22 -0.00 -0.17 -0.04 3.06 2.64 2ntmB1 TYR 148 HB3 -0.06 0.01 0.02 -0.04 2.98 2.91 2ntmB1 TYR 148 HD2 -0.31 0.09 -0.21 -0.04 7.15 6.67 2ntmB1 TYR 148 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 2ntmB1 GLU 149 H 0.08 0.15 0.06 -0.55 8.60 8.34 2ntmB1 GLU 149 HA 0.01 0.01 0.39 -0.75 4.29 3.94 2ntmB1 GLU 149 HB2 -0.05 0.13 -0.04 -0.04 2.09 2.09 2ntmB1 GLU 149 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.90 2ntmB1 GLU 149 HG2 0.06 0.12 -0.25 -0.04 2.34 2.22 2ntmB1 GLU 149 HG3 0.04 0.07 -0.13 -0.04 2.34 2.28 2ntmB1 GLN 150 H -0.09 0.52 0.23 -0.55 8.47 8.59 2ntmB1 GLN 150 HA -0.08 0.13 0.68 -0.75 4.36 4.34 2ntmB1 GLN 150 HB2 -0.11 -0.01 0.04 -0.04 2.15 2.02 2ntmB1 GLN 150 HB3 -0.11 -0.00 0.15 -0.04 2.02 2.01 2ntmB1 GLN 150 HG2 -0.42 -0.01 -0.04 -0.04 2.40 1.89 2ntmB1 GLN 150 HG3 -0.25 0.03 0.05 -0.04 2.39 2.18 2ntmB1 GLN 150 HE21 -0.10 -0.09 -0.03 -0.04 6.97 6.70 2ntmB1 GLN 150 HE22 -0.15 0.46 0.02 -0.04 7.69 7.98 2ntmB1 THR 151 H -0.05 0.41 -0.35 -0.55 8.28 7.74 2ntmB1 THR 151 HA -0.06 0.28 0.39 -0.75 4.39 4.24 2ntmB1 THR 151 HB -0.03 -0.05 0.08 -0.04 4.32 4.27 2ntmB1 THR 151 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.87 2ntmB1 GLU 152 H -0.09 0.21 -0.58 -0.55 8.60 7.60 2ntmB1 GLU 152 HA -0.05 0.13 0.62 -0.75 4.29 4.23 2ntmB1 GLU 152 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 2ntmB1 GLU 152 HB3 -0.04 -0.05 -0.23 -0.04 1.99 1.64 2ntmB1 GLU 152 HG2 -0.06 -0.08 -0.05 -0.04 2.34 2.11 2ntmB1 GLU 152 HG3 -0.06 0.26 -0.21 -0.04 2.34 2.29 2ntmB1 PRO 153 HA -0.11 0.18 0.35 -0.51 4.44 4.35 2ntmB1 PRO 153 HB2 -0.04 -0.02 -0.03 -0.04 2.28 2.15 2ntmB1 PRO 153 HB3 -0.04 0.00 -0.01 -0.04 2.02 1.94 2ntmB1 PRO 153 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.96 2ntmB1 PRO 153 HG3 -0.03 0.03 -0.05 -0.04 2.03 1.94 2ntmB1 PRO 153 HD2 -0.04 0.07 0.10 -0.04 3.68 3.77 2ntmB1 PRO 153 HD3 -0.03 0.14 0.09 -0.04 3.65 3.80 2ntmB1 ALA 154 H -0.20 0.25 0.31 -0.55 8.40 8.21 2ntmB1 ALA 154 HA -0.09 0.03 0.74 -0.75 4.34 4.27 2ntmB1 ALA 154 HB3 -0.41 0.03 0.03 -0.04 1.41 1.03 2ntmB1 ALA 155 H 0.02 0.09 0.12 -0.55 8.40 8.08 2ntmB1 ALA 155 HA 0.12 0.29 0.55 -0.75 4.34 4.54 2ntmB1 ALA 155 HB3 0.08 -0.01 0.06 -0.04 1.41 1.49 2ntmB1 THR 156 H 0.23 0.54 0.12 -0.55 8.28 8.63 2ntmB1 THR 156 HA 0.26 0.05 0.61 -0.75 4.39 4.56 2ntmB1 THR 156 HB 0.61 0.16 -0.34 -0.04 4.32 4.71 2ntmB1 THR 156 HG23 0.57 -0.01 -0.32 -0.04 1.22 1.41 2ntmB1 GLU 157 H 0.21 0.19 0.01 -0.55 8.60 8.46 2ntmB1 GLU 157 HA 0.16 0.11 0.52 -0.75 4.29 4.33 2ntmB1 GLU 157 HB2 0.12 -0.02 0.21 -0.04 2.09 2.35 2ntmB1 GLU 157 HB3 0.08 -0.00 0.07 -0.04 1.99 2.10 2ntmB1 GLU 157 HG2 0.10 -0.01 -0.01 -0.04 2.34 2.39 2ntmB1 GLU 157 HG3 0.07 0.01 0.02 -0.04 2.34 2.40 2ntmB1 PHE 158 H 0.35 0.40 -0.01 -0.55 8.34 8.53 2ntmB1 PHE 158 HA -0.04 0.10 0.55 -0.75 4.62 4.47 2ntmB1 PHE 158 HB2 0.37 0.05 -0.22 -0.04 3.15 3.30 2ntmB1 PHE 158 HB3 0.26 0.00 0.00 -0.04 3.06 3.28 2ntmB1 PHE 158 HD2 -0.12 -0.02 -0.38 -0.04 7.28 6.72 2ntmB1 PHE 158 HE2 -0.37 -0.04 -0.27 -0.04 7.38 6.65 2ntmB1 PHE 158 HZ -0.03 0.13 -0.13 -0.04 7.32 7.25 2ntmB1 LYS 159 H -0.83 0.22 0.03 -0.55 8.42 7.29 2ntmB1 LYS 159 HA -0.13 0.11 0.74 -0.75 4.32 4.29 2ntmB1 LYS 159 HB2 -0.38 0.02 0.04 -0.04 1.87 1.50 2ntmB1 LYS 159 HB3 -0.20 -0.02 -0.06 -0.04 1.79 1.46 2ntmB1 LYS 159 HG2 -0.07 -0.01 -0.09 -0.04 1.46 1.25 2ntmB1 LYS 159 HG3 -0.11 0.01 -0.24 -0.04 1.46 1.07 2ntmB1 LYS 159 HD2 -0.11 0.01 -0.04 -0.04 1.69 1.51 2ntmB1 LYS 159 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.51 2ntmB1 LYS 159 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2ntmB1 LYS 159 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2ntmB1 ALA 160 H -0.12 0.24 0.04 -0.55 8.40 8.01 2ntmB1 ALA 160 HA -0.28 0.02 0.30 -0.75 4.34 3.63 2ntmB1 ALA 160 HB3 -0.22 0.06 -0.24 -0.04 1.41 0.96 2ntmB1 GLY 161 H -0.33 0.14 0.03 -0.55 8.43 7.73 2ntmB1 GLY 161 HA2 -0.60 0.25 0.81 -0.51 4.01 3.95 2ntmB1 GLY 161 HA3 -0.28 0.06 0.30 -0.51 4.01 3.58 2ntmB1 SER 162 H -0.78 0.14 -0.14 -0.55 8.46 7.13 2ntmB1 SER 162 HA -0.40 0.22 0.39 -0.75 4.49 3.94 2ntmB1 SER 162 HB2 -0.10 0.07 0.06 -0.04 3.95 3.94 2ntmB1 SER 162 HB3 -0.20 0.26 -0.21 -0.04 3.93 3.74 2ntmB1 PRO 163 HA 0.22 0.06 0.16 -0.51 4.44 4.36 2ntmB1 PRO 163 HB2 0.14 0.07 -0.38 -0.04 2.28 2.07 2ntmB1 PRO 163 HB3 0.24 0.13 -0.07 -0.04 2.02 2.28 2ntmB1 PRO 163 HG2 0.07 -0.02 -0.09 -0.04 2.03 1.95 2ntmB1 PRO 163 HG3 0.12 0.09 -0.23 -0.04 2.03 1.97 2ntmB1 PRO 163 HD2 0.03 0.13 0.15 -0.04 3.68 3.94 2ntmB1 PRO 163 HD3 0.21 0.18 0.11 -0.04 3.65 4.11 2ntmB1 GLU 164 H 0.00 0.12 -0.37 -0.55 8.60 7.82 2ntmB1 GLU 164 HA 0.03 0.13 0.23 -0.75 4.29 3.92 2ntmB1 GLU 164 HB2 -0.03 -0.07 -0.01 -0.04 2.09 1.94 2ntmB1 GLU 164 HB3 -0.01 0.08 -0.06 -0.04 1.99 1.96 2ntmB1 GLU 164 HG2 -0.00 0.05 0.01 -0.04 2.34 2.35 2ntmB1 GLU 164 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 2ntmB1 GLU 165 H -0.08 0.07 -0.28 -0.55 8.60 7.76 2ntmB1 GLU 165 HA -0.06 0.11 0.35 -0.75 4.29 3.93 2ntmB1 GLU 165 HB2 -0.21 -0.09 0.13 -0.04 2.09 1.87 2ntmB1 GLU 165 HB3 -0.18 0.09 -0.00 -0.04 1.99 1.86 2ntmB1 GLU 165 HG2 -0.10 0.09 -0.03 -0.04 2.34 2.26 2ntmB1 GLU 165 HG3 -0.14 -0.02 -0.04 -0.04 2.34 2.10 2ntmB1 ALA 166 H -0.03 0.44 -0.18 -0.55 8.40 8.08 2ntmB1 ALA 166 HA 0.12 0.06 0.20 -0.75 4.34 3.96 2ntmB1 ALA 166 HB3 0.23 0.01 -0.15 -0.04 1.41 1.46 2ntmB1 ALA 167 H 0.10 0.64 -0.30 -0.55 8.40 8.29 2ntmB1 ALA 167 HA 0.11 0.06 0.18 -0.75 4.34 3.94 2ntmB1 ALA 167 HB3 0.07 0.01 -0.26 -0.04 1.41 1.20 2ntmB1 GLU 168 H 0.03 0.47 -0.34 -0.55 8.60 8.21 2ntmB1 GLU 168 HA 0.01 0.05 0.32 -0.75 4.29 3.92 2ntmB1 GLU 168 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2ntmB1 GLU 168 HB3 0.00 0.09 0.13 -0.04 1.99 2.17 2ntmB1 GLU 168 HG2 -0.00 -0.05 -0.07 -0.04 2.34 2.18 2ntmB1 GLU 168 HG3 0.00 -0.05 -0.26 -0.04 2.34 1.99 2ntmB1 PHE 169 H 0.08 0.56 -0.22 -0.55 8.34 8.20 2ntmB1 PHE 169 HA -0.15 -0.10 0.41 -0.75 4.62 4.02 2ntmB1 PHE 169 HB2 -0.35 0.06 0.04 -0.04 3.15 2.87 2ntmB1 PHE 169 HB3 -0.57 0.10 0.03 -0.04 3.06 2.58 2ntmB1 PHE 169 HD2 -1.01 0.02 -0.13 -0.04 7.28 6.12 2ntmB1 PHE 169 HE2 -0.06 -0.04 -0.08 -0.04 7.38 7.16 2ntmB1 PHE 169 HZ -0.04 0.04 0.01 -0.04 7.32 7.29 2ntmB1 ILE 170 H 0.01 0.51 -0.14 -0.55 8.25 8.08 2ntmB1 ILE 170 HA -1.11 0.01 0.22 -0.75 4.18 2.55 2ntmB1 ILE 170 HB 0.01 -0.08 -0.08 -0.04 1.89 1.70 2ntmB1 ILE 170 HG12 -0.24 0.09 -0.21 -0.04 1.49 1.09 2ntmB1 ILE 170 HG13 -1.00 -0.02 -0.14 -0.04 1.21 0.01 2ntmB1 ILE 170 HG23 -0.02 0.03 -0.24 -0.04 0.93 0.65 2ntmB1 ILE 170 HD13 -0.04 -0.05 -0.47 -0.04 0.88 0.28 2ntmB1 LEU 171 H -0.09 0.11 -0.78 -0.55 8.37 7.07 2ntmB1 LEU 171 HA -0.04 0.10 0.48 -0.75 4.35 4.15 2ntmB1 LEU 171 HB2 -0.02 -0.01 -0.03 -0.04 1.64 1.54 2ntmB1 LEU 171 HB3 -0.03 0.06 0.10 -0.04 1.64 1.73 2ntmB1 LEU 171 HG -0.01 0.03 -0.32 -0.04 1.64 1.30 2ntmB1 LEU 171 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.61 2ntmB1 LEU 171 HD23 0.01 -0.03 -0.41 -0.04 0.89 0.41 2ntmB1 LYS 172 H -0.08 0.64 0.15 -0.55 8.42 8.58 2ntmB1 LYS 172 HA -0.06 0.34 0.94 -0.75 4.32 4.79 2ntmB1 LYS 172 HB2 -0.04 -0.07 -0.05 -0.04 1.87 1.67 2ntmB1 LYS 172 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.74 2ntmB1 LYS 172 HG2 -0.02 0.07 -0.17 -0.04 1.46 1.29 2ntmB1 LYS 172 HG3 -0.02 -0.05 -0.20 -0.04 1.46 1.14 2ntmB1 LYS 172 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.53 2ntmB1 LYS 172 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2ntmB1 LYS 172 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2ntmB1 LYS 172 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2ntmB1 GLY 173 H -0.23 0.23 0.12 -0.55 8.43 8.00 2ntmB1 GLY 173 HA2 -0.11 0.10 0.57 -0.51 4.01 4.06 2ntmB1 GLY 173 HA3 -0.23 -0.10 0.33 -0.51 4.01 3.49 2ntmB1 GLY 174 H 0.01 0.07 0.13 -0.55 8.43 8.09 2ntmB1 GLY 174 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 2ntmB1 GLY 174 HA3 -0.17 -0.02 0.36 -0.51 4.01 3.67 2ntmB1 GLU 175 H -0.26 0.12 0.14 -0.55 8.60 8.06 2ntmB1 GLU 175 HA -0.32 0.09 0.47 -0.75 4.29 3.78 2ntmB1 GLU 175 HB2 -0.35 0.04 0.08 -0.04 2.09 1.82 2ntmB1 GLU 175 HB3 -0.20 -0.04 0.09 -0.04 1.99 1.81 2ntmB1 GLU 175 HG2 -1.28 0.08 -0.19 -0.04 2.34 0.91 2ntmB1 GLU 175 HG3 -0.43 0.06 -0.10 -0.04 2.34 1.82 2ntmB1 PHE 176 H -0.40 0.24 -0.27 -0.55 8.34 7.36 2ntmB1 PHE 176 HA -0.91 0.01 0.37 -0.75 4.62 3.34 2ntmB1 PHE 176 HB2 -0.41 0.26 -0.18 -0.04 3.15 2.77 2ntmB1 PHE 176 HB3 -0.15 0.22 -0.05 -0.04 3.06 3.04 2ntmB1 PHE 176 HD2 -0.33 0.07 -0.15 -0.04 7.28 6.82 2ntmB1 PHE 176 HE2 -0.13 -0.05 -0.21 -0.04 7.38 6.96 2ntmB1 PHE 176 HZ -0.09 -0.03 -0.21 -0.04 7.32 6.94 2ntmB1 ALA 177 H -0.29 0.29 -0.65 -0.55 8.40 7.20 2ntmB1 ALA 177 HA -0.11 0.13 0.32 -0.75 4.34 3.92 2ntmB1 ALA 177 HB3 -0.14 -0.01 -0.03 -0.04 1.41 1.19 2ntmB1 ALA 178 H -0.39 0.14 -0.36 -0.55 8.40 7.25 2ntmB1 ALA 178 HA -0.10 0.02 0.36 -0.75 4.34 3.87 2ntmB1 ALA 178 HB3 -0.23 0.00 0.05 -0.04 1.41 1.19 2ntmB1 PHE 179 H -0.31 0.38 -0.56 -0.55 8.34 7.30 2ntmB1 PHE 179 HA 0.05 0.26 0.86 -0.75 4.62 5.03 2ntmB1 PHE 179 HB2 0.06 0.16 0.09 -0.04 3.15 3.41 2ntmB1 PHE 179 HB3 0.06 -0.16 0.04 -0.04 3.06 2.96 2ntmB1 PHE 179 HD2 0.07 0.10 -0.16 -0.04 7.28 7.24 2ntmB1 PHE 179 HE2 -0.45 -0.06 -0.16 -0.04 7.38 6.67 2ntmB1 PHE 179 HZ -0.09 -0.07 -0.13 -0.04 7.32 6.98 2ntmB1 THR 180 H 0.26 0.56 0.32 -0.55 8.28 8.87 2ntmB1 THR 180 HA 0.04 0.20 0.59 -0.75 4.39 4.46 2ntmB1 THR 180 HB -0.33 -0.10 0.03 -0.04 4.32 3.88 2ntmB1 THR 180 HG23 0.02 0.05 -0.04 -0.04 1.22 1.21 2ntmB1 HIS 181 H -0.18 0.10 0.16 -0.55 8.41 7.95 2ntmB1 HIS 181 HA 0.06 0.04 0.37 -0.75 4.63 4.34 2ntmB1 HIS 181 HB2 0.25 0.10 0.02 -0.04 3.26 3.59 2ntmB1 HIS 181 HB3 0.08 0.18 0.17 -0.04 3.20 3.59 2ntmB1 HIS 181 HD2 -0.19 -0.01 -0.22 -0.04 6.97 6.50 2ntmB1 HIS 181 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.65 2ntmB1 PRO 182 HA 0.10 0.16 0.58 -0.51 4.44 4.77 2ntmB1 PRO 182 HB2 0.04 -0.09 0.04 -0.04 2.28 2.22 2ntmB1 PRO 182 HB3 0.04 0.12 0.04 -0.04 2.02 2.18 2ntmB1 PRO 182 HG2 0.02 0.03 0.09 -0.04 2.03 2.14 2ntmB1 PRO 182 HG3 0.07 0.33 0.02 -0.04 2.03 2.41 2ntmB1 PRO 182 HD2 0.03 0.02 0.22 -0.04 3.68 3.91 2ntmB1 PRO 182 HD3 0.04 -0.12 0.17 -0.04 3.65 3.70 2ntmB1 VAL 183 H 0.07 0.59 0.33 -0.55 8.24 8.68 2ntmB1 VAL 183 HA 0.06 0.16 0.99 -0.75 4.13 4.58 2ntmB1 VAL 183 HB 0.07 -0.14 0.12 -0.04 2.12 2.13 2ntmB1 VAL 183 HG13 0.05 0.02 0.01 -0.04 0.97 1.01 2ntmB1 VAL 183 HG23 0.11 0.03 -0.10 -0.04 0.95 0.95 2ntmB1 THR 184 H 0.04 0.20 0.28 -0.55 8.28 8.25 2ntmB1 THR 184 HA 0.03 0.21 0.91 -0.75 4.39 4.79 2ntmB1 THR 184 HB 0.03 0.14 -0.01 -0.04 4.32 4.43 2ntmB1 THR 184 HG23 0.05 -0.03 -0.23 -0.04 1.22 0.96 2ntmB1 ALA 185 H 0.04 0.40 0.39 -0.55 8.40 8.69 2ntmB1 ALA 185 HA 0.03 0.17 1.00 -0.75 4.34 4.78 2ntmB1 ALA 185 HB3 0.01 0.03 0.01 -0.04 1.41 1.43 2ntmB1 ALA 186 H 0.11 0.84 0.47 -0.55 8.40 9.28 2ntmB1 ALA 186 HA 0.09 0.17 0.86 -0.75 4.34 4.70 2ntmB1 ALA 186 HB3 0.12 -0.01 -0.06 -0.04 1.41 1.42 2ntmB1 ALA 187 H 0.12 0.48 0.37 -0.55 8.40 8.82 2ntmB1 ALA 187 HA 0.17 0.14 0.59 -0.75 4.34 4.49 2ntmB1 ALA 187 HB3 0.21 0.06 -0.07 -0.04 1.41 1.57 2ntmB1 ALA 188 H 0.25 0.64 0.32 -0.55 8.40 9.07 2ntmB1 ALA 188 HA 0.29 0.35 0.99 -0.75 4.34 5.21 2ntmB1 ALA 188 HB3 0.15 -0.02 -0.05 -0.04 1.41 1.45 2ntmB1 PHE 189 H 0.43 0.51 0.32 -0.55 8.34 9.04 2ntmB1 PHE 189 HA 0.31 0.35 1.03 -0.75 4.62 5.56 2ntmB1 PHE 189 HB2 0.15 -0.11 -0.38 -0.04 3.15 2.77 2ntmB1 PHE 189 HB3 0.08 -0.04 -0.05 -0.04 3.06 3.01 2ntmB1 PHE 189 HD2 0.07 -0.04 -0.39 -0.04 7.28 6.87 2ntmB1 PHE 189 HE2 0.03 0.15 -0.36 -0.04 7.38 7.16 2ntmB1 PHE 189 HZ 0.04 -0.12 -0.49 -0.04 7.32 6.70 2ntmB1 ASN 190 H -1.12 0.73 0.23 -0.55 8.53 7.82 2ntmB1 ASN 190 HA -0.45 0.33 0.99 -0.75 4.76 4.88 2ntmB1 ASN 190 HB2 -2.90 0.04 -0.28 -0.04 2.88 -0.29 2ntmB1 ASN 190 HB3 -1.32 -0.00 0.12 -0.04 2.79 1.55 2ntmB1 ASN 190 HD21 -0.60 0.01 -0.12 -0.04 7.03 6.27 2ntmB1 ASN 190 HD22 -2.53 0.10 -0.20 -0.04 7.74 5.07 2ntmB1 ASP 191 H -0.08 0.20 0.16 -0.55 8.40 8.13 2ntmB1 ASP 191 HA -0.03 0.32 0.93 -0.75 4.63 5.09 2ntmB1 ASP 191 HB2 0.08 0.10 0.29 -0.04 2.71 3.14 2ntmB1 ASP 191 HB3 0.28 0.03 0.10 -0.04 2.70 3.08 2ntmB1 GLY 192 H -0.26 -0.01 -0.33 -0.55 8.43 7.28 2ntmB1 GLY 192 HA2 -0.14 0.04 0.29 -0.51 4.01 3.68 2ntmB1 GLY 192 HA3 -0.08 0.28 0.82 -0.51 4.01 4.51 2ntmB1 GLU 193 H -0.10 -0.03 -0.06 -0.55 8.60 7.86 2ntmB1 GLU 193 HA -0.04 0.24 0.84 -0.75 4.29 4.57 2ntmB1 GLU 193 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 2ntmB1 GLU 193 HB3 -0.02 0.02 0.09 -0.04 1.99 2.05 2ntmB1 GLU 193 HG2 -0.03 0.00 -0.24 -0.04 2.34 2.03 2ntmB1 GLU 193 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.26 2ntmB1 GLY 194 H -0.21 -0.14 0.03 -0.55 8.43 7.58 2ntmB1 GLY 194 HA2 -0.14 0.04 0.26 -0.51 4.01 3.66 2ntmB1 GLY 194 HA3 -0.02 0.27 0.81 -0.51 4.01 4.56 2ntmB1 TRP 195 H 0.21 0.18 0.11 -0.55 7.97 7.93 2ntmB1 TRP 195 HA 0.03 0.25 0.73 -0.75 4.62 4.88 2ntmB1 TRP 195 HB2 0.01 0.00 0.10 -0.04 3.23 3.30 2ntmB1 TRP 195 HB3 0.02 0.01 -0.13 -0.04 3.23 3.09 2ntmB1 TRP 195 HD1 -0.01 0.12 -0.05 -0.04 7.22 7.25 2ntmB1 TRP 195 HE1 -0.03 0.15 -0.37 -0.04 10.20 9.92 2ntmB1 TRP 195 HE3 0.02 -0.03 -0.43 -0.04 7.59 7.11 2ntmB1 TRP 195 HZ2 -0.07 0.09 -0.17 -0.04 7.44 7.25 2ntmB1 TRP 195 HZ3 -0.04 0.21 -0.31 -0.04 7.13 6.94 2ntmB1 TRP 195 HH2 -0.13 -0.00 -0.32 -0.04 7.19 6.70 2ntmB1 ASN 196 H 0.25 0.60 0.43 -0.55 8.53 9.25 2ntmB1 ASN 196 HA 0.15 0.14 0.89 -0.75 4.76 5.18 2ntmB1 ASN 196 HB2 0.16 -0.06 0.16 -0.04 2.88 3.10 2ntmB1 ASN 196 HB3 0.11 0.03 0.11 -0.04 2.79 2.99 2ntmB1 ASN 196 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 2ntmB1 ASN 196 HD22 0.11 -0.05 0.04 -0.04 7.74 7.79 2ntmB1 LEU 197 H 0.11 0.16 0.21 -0.55 8.37 8.30 2ntmB1 LEU 197 HA 0.15 0.35 1.09 -0.75 4.35 5.19 2ntmB1 LEU 197 HB2 0.07 -0.02 0.03 -0.04 1.64 1.67 2ntmB1 LEU 197 HB3 0.07 0.02 0.06 -0.04 1.64 1.75 2ntmB1 LEU 197 HG 0.11 -0.04 -0.15 -0.04 1.64 1.51 2ntmB1 LEU 197 HD13 0.03 -0.00 -0.20 -0.04 0.93 0.72 2ntmB1 LEU 197 HD23 0.10 0.04 -0.31 -0.04 0.89 0.68 2ntmB1 ALA 198 H 0.10 0.47 0.33 -0.55 8.40 8.75 2ntmB1 ALA 198 HA 0.06 0.05 0.46 -0.75 4.34 4.16 2ntmB1 ALA 198 HB3 0.06 0.04 -0.22 -0.04 1.41 1.26 2ntmB1 THR 199 H 0.04 0.19 0.20 -0.55 8.28 8.16 2ntmB1 THR 199 HA 0.06 0.26 1.12 -0.75 4.39 5.08 2ntmB1 THR 199 HB 0.04 0.07 0.21 -0.04 4.32 4.60 2ntmB1 THR 199 HG23 0.04 0.00 -0.20 -0.04 1.22 1.02 2ntmB1 ARG 200 H 0.04 0.58 0.27 -0.55 8.46 8.80 2ntmB1 ARG 200 HA 0.02 0.04 0.67 -0.75 4.34 4.32 2ntmB1 ARG 200 HB2 0.02 0.03 -0.20 -0.04 1.90 1.71 2ntmB1 ARG 200 HB3 0.01 0.11 -0.07 -0.04 1.80 1.82 2ntmB1 ARG 200 HG2 0.03 -0.10 -0.76 -0.04 1.67 0.80 2ntmB1 ARG 200 HG3 0.02 -0.04 -0.35 -0.04 1.67 1.26 2ntmB1 ARG 200 HD2 0.02 0.15 0.22 -0.04 3.22 3.56 2ntmB1 ARG 200 HD3 0.01 -0.07 0.00 -0.04 3.22 3.13 2ntmB1 GLU 201 H 0.02 0.12 0.17 -0.55 8.60 8.37 2ntmB1 GLU 201 HA 0.02 0.23 1.00 -0.75 4.29 4.79 2ntmB1 GLU 201 HB2 0.02 -0.02 0.10 -0.04 2.09 2.14 2ntmB1 GLU 201 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 2ntmB1 GLU 201 HG2 0.02 -0.08 -0.04 -0.04 2.34 2.20 2ntmB1 GLU 201 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2ntmB1 MET 202 H 0.02 0.30 0.13 -0.55 8.47 8.36 2ntmB1 MET 202 HA 0.01 0.15 0.28 -0.75 4.52 4.20 2ntmB1 MET 202 HB2 0.02 0.02 0.15 -0.04 2.15 2.29 2ntmB1 MET 202 HB3 0.01 -0.03 0.08 -0.04 2.03 2.06 2ntmB1 MET 202 HG2 0.02 0.08 -0.18 -0.04 2.63 2.52 2ntmB1 MET 202 HG3 0.02 0.14 0.01 -0.04 2.56 2.70 2ntmB1 MET 202 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08