============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 1 0.840 -19.043 4.719 6.253 -99.200 -91.000 PHE 4 1.000 -9.147 4.723 -1.023 -99.200 -91.000 PHE 13 1.000 8.724 5.018 5.308 -99.200 -91.000 TRP 35 1.040 -0.582 -2.187 -0.033 -99.200 -91.000 TRP6 35 1.020 0.038 0.119 -0.020 -99.200 -91.000 HIS 37 0.900 2.561 1.685 -10.991 -99.200 -91.000 PHE 50 1.000 7.185 -5.366 -1.164 -99.200 -91.000 TYR 57 0.840 -0.767 2.544 7.486 -99.200 -91.000 TYR 71 0.840 5.273 0.416 -3.584 -99.200 -91.000 PHE 85 1.000 -8.813 3.496 -9.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ncmA10 TYR 1 HA 0.02 -0.09 0.17 -0.75 4.56 3.90 3ncmA10 TYR 1 HB2 0.01 -0.03 -0.00 -0.04 3.06 3.00 3ncmA10 TYR 1 HB3 0.02 0.16 -0.19 -0.04 2.98 2.92 3ncmA10 TYR 1 HD2 0.02 0.01 -0.04 -0.04 7.15 7.10 3ncmA10 TYR 1 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 3ncmA10 VAL 2 H -0.01 0.08 -0.09 -0.55 8.24 7.67 3ncmA10 VAL 2 HA 0.11 0.19 0.32 -0.75 4.13 3.99 3ncmA10 VAL 2 HB 0.06 -0.04 0.08 -0.04 2.12 2.19 3ncmA10 VAL 2 HG13 0.20 -0.00 -0.09 -0.04 0.97 1.03 3ncmA10 VAL 2 HG23 0.06 0.00 -0.18 -0.04 0.95 0.79 3ncmA10 MET 3 H 0.17 0.46 -0.07 -0.55 8.47 8.49 3ncmA10 MET 3 HA 0.17 0.15 0.82 -0.75 4.52 4.90 3ncmA10 MET 3 HB2 0.17 -0.04 0.13 -0.04 2.15 2.36 3ncmA10 MET 3 HB3 0.14 0.06 -0.02 -0.04 2.03 2.16 3ncmA10 MET 3 HG2 0.27 -0.09 -0.15 -0.04 2.63 2.62 3ncmA10 MET 3 HG3 0.42 0.03 -0.03 -0.04 2.56 2.94 3ncmA10 MET 3 HE3 0.09 0.00 -0.02 -0.04 2.10 2.13 3ncmA10 PHE 4 H 0.42 0.18 0.08 -0.55 8.34 8.47 3ncmA10 PHE 4 HA 0.00 0.09 0.51 -0.75 4.62 4.47 3ncmA10 PHE 4 HB2 -0.03 -0.04 0.17 -0.04 3.15 3.21 3ncmA10 PHE 4 HB3 -0.03 0.04 -0.00 -0.04 3.06 3.03 3ncmA10 PHE 4 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.02 3ncmA10 PHE 4 HE2 -0.06 0.06 -0.15 -0.04 7.38 7.18 3ncmA10 PHE 4 HZ -0.05 -0.09 -0.41 -0.04 7.32 6.72 3ncmA10 LYS 5 H 0.00 0.68 0.21 -0.55 8.42 8.75 3ncmA10 LYS 5 HA 0.08 0.12 0.80 -0.75 4.32 4.56 3ncmA10 LYS 5 HB2 0.06 -0.03 -0.07 -0.04 1.87 1.78 3ncmA10 LYS 5 HB3 0.06 0.03 -0.11 -0.04 1.79 1.73 3ncmA10 LYS 5 HG2 0.05 0.11 -0.13 -0.04 1.46 1.45 3ncmA10 LYS 5 HG3 0.03 -0.02 -0.52 -0.04 1.46 0.91 3ncmA10 LYS 5 HD2 0.05 -0.01 -0.16 -0.04 1.69 1.53 3ncmA10 LYS 5 HD3 0.03 0.02 -0.12 -0.04 1.68 1.58 3ncmA10 LYS 5 HE2 0.02 0.02 -0.43 -0.04 2.99 2.56 3ncmA10 LYS 5 HE3 0.05 -0.11 -0.18 -0.04 2.99 2.71 3ncmA10 ASN 6 H 0.06 0.14 0.08 -0.55 8.53 8.27 3ncmA10 ASN 6 HA 0.06 0.03 0.27 -0.75 4.76 4.37 3ncmA10 ASN 6 HB2 0.08 -0.03 -0.06 -0.04 2.88 2.84 3ncmA10 ASN 6 HB3 0.15 0.03 0.06 -0.04 2.79 2.99 3ncmA10 ASN 6 HD21 0.13 0.01 0.08 -0.04 7.03 7.21 3ncmA10 ASN 6 HD22 0.10 0.01 0.01 -0.04 7.74 7.81 3ncmA10 ALA 7 H 0.06 0.04 -0.41 -0.55 8.40 7.54 3ncmA10 ALA 7 HA -0.01 0.29 0.69 -0.75 4.34 4.56 3ncmA10 ALA 7 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 3ncmA10 PRO 8 HA 0.04 -0.02 0.36 -0.51 4.44 4.31 3ncmA10 PRO 8 HB2 0.05 0.05 -0.03 -0.04 2.28 2.30 3ncmA10 PRO 8 HB3 0.03 0.00 0.01 -0.04 2.02 2.03 3ncmA10 PRO 8 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 3ncmA10 PRO 8 HG3 0.05 -0.01 -0.02 -0.04 2.03 2.01 3ncmA10 PRO 8 HD2 0.01 0.26 0.04 -0.04 3.68 3.94 3ncmA10 PRO 8 HD3 0.04 0.07 -0.55 -0.04 3.65 3.17 3ncmA10 THR 9 H 0.04 0.11 0.24 -0.55 8.28 8.12 3ncmA10 THR 9 HA 0.07 0.02 0.47 -0.75 4.39 4.19 3ncmA10 THR 9 HB 0.05 -0.04 0.21 -0.04 4.32 4.49 3ncmA10 THR 9 HG23 0.06 0.00 0.10 -0.04 1.22 1.34 3ncmA10 PRO 10 HA 0.05 0.19 0.65 -0.51 4.44 4.83 3ncmA10 PRO 10 HB2 0.03 0.02 0.20 -0.04 2.28 2.49 3ncmA10 PRO 10 HB3 0.03 -0.00 0.14 -0.04 2.02 2.15 3ncmA10 PRO 10 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 3ncmA10 PRO 10 HG3 0.03 0.01 0.12 -0.04 2.03 2.15 3ncmA10 PRO 10 HD2 0.03 0.03 0.11 -0.04 3.68 3.81 3ncmA10 PRO 10 HD3 0.03 0.07 0.23 -0.04 3.65 3.94 3ncmA10 GLN 11 H 0.07 0.78 0.46 -0.55 8.47 9.24 3ncmA10 GLN 11 HA 0.05 0.12 0.76 -0.75 4.36 4.52 3ncmA10 GLN 11 HB2 0.17 -0.11 0.18 -0.04 2.15 2.35 3ncmA10 GLN 11 HB3 0.09 0.23 0.04 -0.04 2.02 2.35 3ncmA10 GLN 11 HG2 0.08 0.18 0.03 -0.04 2.40 2.66 3ncmA10 GLN 11 HG3 0.14 -0.15 -0.10 -0.04 2.39 2.24 3ncmA10 GLN 11 HE21 0.12 -0.03 -0.09 -0.04 6.97 6.92 3ncmA10 GLN 11 HE22 -0.31 0.08 -0.07 -0.04 7.69 7.35 3ncmA10 GLU 12 H 0.02 0.17 0.16 -0.55 8.60 8.40 3ncmA10 GLU 12 HA 0.10 0.19 0.71 -0.75 4.29 4.52 3ncmA10 GLU 12 HB2 0.01 0.07 -0.42 -0.04 2.09 1.70 3ncmA10 GLU 12 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.90 3ncmA10 GLU 12 HG2 0.00 0.16 -0.17 -0.04 2.34 2.29 3ncmA10 GLU 12 HG3 0.03 -0.09 -0.06 -0.04 2.34 2.17 3ncmA10 PHE 13 H 0.21 0.58 0.27 -0.55 8.34 8.84 3ncmA10 PHE 13 HA -0.03 0.17 0.83 -0.75 4.62 4.84 3ncmA10 PHE 13 HB2 -0.06 0.05 0.04 -0.04 3.15 3.14 3ncmA10 PHE 13 HB3 -0.05 -0.04 0.11 -0.04 3.06 3.04 3ncmA10 PHE 13 HD2 -0.06 -0.03 -0.13 -0.04 7.28 7.03 3ncmA10 PHE 13 HE2 -0.05 0.01 0.08 -0.04 7.38 7.38 3ncmA10 PHE 13 HZ -0.02 0.02 0.10 -0.04 7.32 7.37 3ncmA10 LYS 14 H 0.19 0.12 0.11 -0.55 8.42 8.28 3ncmA10 LYS 14 HA 0.04 0.25 0.93 -0.75 4.32 4.79 3ncmA10 LYS 14 HB2 0.02 0.10 -0.05 -0.04 1.87 1.91 3ncmA10 LYS 14 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 3ncmA10 LYS 14 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 3ncmA10 LYS 14 HG3 0.07 -0.06 0.07 -0.04 1.46 1.51 3ncmA10 LYS 14 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3ncmA10 LYS 14 HD3 0.02 0.05 -0.05 -0.04 1.68 1.65 3ncmA10 LYS 14 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3ncmA10 LYS 14 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3ncmA10 GLU 15 H 0.03 0.19 0.15 -0.55 8.60 8.42 3ncmA10 GLU 15 HA 0.02 0.29 0.44 -0.75 4.29 4.29 3ncmA10 GLU 15 HB2 0.02 -0.10 0.10 -0.04 2.09 2.06 3ncmA10 GLU 15 HB3 0.02 -0.01 0.17 -0.04 1.99 2.13 3ncmA10 GLU 15 HG2 0.02 0.03 0.15 -0.04 2.34 2.50 3ncmA10 GLU 15 HG3 0.01 0.03 0.01 -0.04 2.34 2.36 3ncmA10 GLY 16 H 0.00 0.24 0.12 -0.55 8.43 8.24 3ncmA10 GLY 16 HA2 -0.00 -0.11 0.37 -0.51 4.01 3.76 3ncmA10 GLY 16 HA3 0.00 0.02 0.48 -0.51 4.01 4.01 3ncmA10 GLU 17 H 0.00 0.48 -0.15 -0.55 8.60 8.39 3ncmA10 GLU 17 HA 0.00 0.12 0.78 -0.75 4.29 4.44 3ncmA10 GLU 17 HB2 0.04 0.04 -0.13 -0.04 2.09 2.00 3ncmA10 GLU 17 HB3 0.07 0.07 0.01 -0.04 1.99 2.09 3ncmA10 GLU 17 HG2 0.10 -0.06 -0.06 -0.04 2.34 2.29 3ncmA10 GLU 17 HG3 0.06 0.03 -0.20 -0.04 2.34 2.19 3ncmA10 ASP 18 H -0.00 0.19 0.09 -0.55 8.40 8.13 3ncmA10 ASP 18 HA -0.09 -0.12 0.67 -0.75 4.63 4.33 3ncmA10 ASP 18 HB2 -0.02 0.01 0.22 -0.04 2.71 2.88 3ncmA10 ASP 18 HB3 -0.05 0.05 0.05 -0.04 2.70 2.70 3ncmA10 ALA 19 H -0.21 0.51 0.28 -0.55 8.40 8.44 3ncmA10 ALA 19 HA -0.23 0.12 0.67 -0.75 4.34 4.14 3ncmA10 ALA 19 HB3 -0.81 0.01 0.00 -0.04 1.41 0.57 3ncmA10 VAL 20 H -1.25 0.25 0.15 -0.55 8.24 6.84 3ncmA10 VAL 20 HA -0.38 0.23 0.65 -0.75 4.13 3.88 3ncmA10 VAL 20 HB 0.04 0.01 -0.05 -0.04 2.12 2.07 3ncmA10 VAL 20 HG13 0.13 -0.01 -0.34 -0.04 0.97 0.71 3ncmA10 VAL 20 HG23 -0.07 0.04 -0.31 -0.04 0.95 0.57 3ncmA10 ILE 21 H -0.48 0.29 0.14 -0.55 8.25 7.66 3ncmA10 ILE 21 HA -0.26 0.14 0.78 -0.75 4.18 4.08 3ncmA10 ILE 21 HB -1.13 -0.09 0.15 -0.04 1.89 0.79 3ncmA10 ILE 21 HG12 -0.69 0.01 -0.10 -0.04 1.49 0.67 3ncmA10 ILE 21 HG13 -0.80 0.17 0.07 -0.04 1.21 0.61 3ncmA10 ILE 21 HG23 0.03 0.04 -0.10 -0.04 0.93 0.85 3ncmA10 ILE 21 HD13 -1.38 -0.00 -0.04 -0.04 0.88 -0.59 3ncmA10 VAL 22 H -0.04 0.20 0.14 -0.55 8.24 8.00 3ncmA10 VAL 22 HA -1.14 -0.02 0.50 -0.75 4.13 2.71 3ncmA10 VAL 22 HB 0.00 0.04 0.20 -0.04 2.12 2.32 3ncmA10 VAL 22 HG13 0.09 0.05 -0.00 -0.04 0.97 1.06 3ncmA10 VAL 22 HG23 0.20 0.01 0.01 -0.04 0.95 1.12 3ncmA10 CYS 23 H -1.42 0.13 0.02 -0.55 8.50 6.69 3ncmA10 CYS 23 HA -0.09 0.03 0.54 -0.75 4.58 4.30 3ncmA10 CYS 23 HB2 0.24 -0.04 -0.60 -0.04 2.97 2.53 3ncmA10 CYS 23 HB3 -0.03 0.11 0.09 -0.04 2.97 3.10 3ncmA10 ASP 24 H 0.01 0.35 -0.08 -0.55 8.40 8.13 3ncmA10 ASP 24 HA 0.20 0.22 0.68 -0.75 4.63 4.98 3ncmA10 ASP 24 HB2 0.17 0.06 -0.07 -0.04 2.71 2.83 3ncmA10 ASP 24 HB3 0.09 -0.16 -0.23 -0.04 2.70 2.35 3ncmA10 VAL 25 H -0.01 0.27 0.09 -0.55 8.24 8.04 3ncmA10 VAL 25 HA -0.17 0.08 0.71 -0.75 4.13 3.99 3ncmA10 VAL 25 HB -0.22 0.01 -0.03 -0.04 2.12 1.83 3ncmA10 VAL 25 HG13 -0.46 -0.03 -0.39 -0.04 0.97 0.06 3ncmA10 VAL 25 HG23 -0.64 0.08 -0.42 -0.04 0.95 -0.08 3ncmA10 VAL 26 H 0.03 0.90 0.12 -0.55 8.24 8.73 3ncmA10 VAL 26 HA 0.02 0.14 0.47 -0.75 4.13 4.01 3ncmA10 VAL 26 HB 0.16 -0.26 0.22 -0.04 2.12 2.20 3ncmA10 VAL 26 HG13 -0.01 0.04 -0.06 -0.04 0.97 0.90 3ncmA10 VAL 26 HG23 0.05 0.03 -0.01 -0.04 0.95 0.98 3ncmA10 SER 27 H 0.01 0.51 0.08 -0.55 8.46 8.51 3ncmA10 SER 27 HA 0.07 0.18 0.68 -0.75 4.49 4.66 3ncmA10 SER 27 HB2 0.01 0.08 -0.19 -0.04 3.95 3.81 3ncmA10 SER 27 HB3 0.02 -0.07 -0.10 -0.04 3.93 3.74 3ncmA10 SER 28 H 0.07 0.09 0.18 -0.55 8.46 8.25 3ncmA10 SER 28 HA 0.08 0.05 0.36 -0.75 4.49 4.22 3ncmA10 SER 28 HB2 0.07 0.13 0.18 -0.04 3.95 4.28 3ncmA10 SER 28 HB3 0.05 -0.18 0.21 -0.04 3.93 3.96 3ncmA10 LEU 29 H 0.03 -0.03 -0.07 -0.55 8.37 7.76 3ncmA10 LEU 29 HA 0.01 0.11 0.37 -0.75 4.35 4.10 3ncmA10 LEU 29 HB2 0.02 -0.10 -0.39 -0.04 1.64 1.12 3ncmA10 LEU 29 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.57 3ncmA10 LEU 29 HG 0.00 0.27 0.30 -0.04 1.64 2.17 3ncmA10 LEU 29 HD13 0.00 -0.04 -0.00 -0.04 0.93 0.85 3ncmA10 LEU 29 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 3ncmA10 PRO 30 HA 0.02 0.05 0.43 -0.51 4.44 4.43 3ncmA10 PRO 30 HB2 0.02 -0.01 0.05 -0.04 2.28 2.30 3ncmA10 PRO 30 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 3ncmA10 PRO 30 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 3ncmA10 PRO 30 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 3ncmA10 PRO 30 HD2 0.02 -0.08 0.19 -0.04 3.68 3.77 3ncmA10 PRO 30 HD3 0.02 0.14 0.12 -0.04 3.65 3.88 3ncmA10 PRO 31 HA 0.02 0.03 0.36 -0.51 4.44 4.34 3ncmA10 PRO 31 HB2 0.02 0.29 0.28 -0.04 2.28 2.84 3ncmA10 PRO 31 HB3 0.02 -0.12 0.27 -0.04 2.02 2.15 3ncmA10 PRO 31 HG2 0.03 0.00 0.08 -0.04 2.03 2.11 3ncmA10 PRO 31 HG3 0.03 -0.16 0.13 -0.04 2.03 1.99 3ncmA10 PRO 31 HD2 0.03 -0.14 0.01 -0.04 3.68 3.54 3ncmA10 PRO 31 HD3 0.02 0.10 0.16 -0.04 3.65 3.89 3ncmA10 THR 32 H 0.02 0.38 0.30 -0.55 8.28 8.43 3ncmA10 THR 32 HA 0.01 0.09 0.39 -0.75 4.39 4.12 3ncmA10 THR 32 HB 0.03 0.04 0.05 -0.04 4.32 4.40 3ncmA10 THR 32 HG23 0.04 -0.01 0.15 -0.04 1.22 1.36 3ncmA10 ILE 33 H 0.00 0.17 0.17 -0.55 8.25 8.04 3ncmA10 ILE 33 HA -0.09 0.17 0.92 -0.75 4.18 4.43 3ncmA10 ILE 33 HB -0.16 0.02 -0.07 -0.04 1.89 1.64 3ncmA10 ILE 33 HG12 -0.58 -0.07 -0.30 -0.04 1.49 0.51 3ncmA10 ILE 33 HG13 -0.27 -0.04 -0.77 -0.04 1.21 0.09 3ncmA10 ILE 33 HG23 -0.08 0.04 -0.10 -0.04 0.93 0.74 3ncmA10 ILE 33 HD13 -0.50 0.04 -0.18 -0.04 0.88 0.19 3ncmA10 ILE 34 H -0.14 0.45 0.20 -0.55 8.25 8.21 3ncmA10 ILE 34 HA 0.05 0.14 0.90 -0.75 4.18 4.52 3ncmA10 ILE 34 HB -0.01 -0.01 0.22 -0.04 1.89 2.05 3ncmA10 ILE 34 HG12 0.03 0.03 -0.10 -0.04 1.49 1.41 3ncmA10 ILE 34 HG13 0.00 -0.00 -0.47 -0.04 1.21 0.70 3ncmA10 ILE 34 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.80 3ncmA10 ILE 34 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.82 3ncmA10 TRP 35 H 0.31 0.15 0.09 -0.55 7.97 7.98 3ncmA10 TRP 35 HA 0.12 0.30 0.67 -0.75 4.62 4.95 3ncmA10 TRP 35 HB2 0.12 -0.11 0.21 -0.04 3.23 3.41 3ncmA10 TRP 35 HB3 0.23 0.07 0.07 -0.04 3.23 3.56 3ncmA10 TRP 35 HD1 0.08 -0.01 -0.08 -0.04 7.22 7.17 3ncmA10 TRP 35 HE1 0.05 0.11 -0.40 -0.04 10.20 9.92 3ncmA10 TRP 35 HE3 0.29 -0.00 -0.14 -0.04 7.59 7.70 3ncmA10 TRP 35 HZ2 -0.10 0.23 -0.00 -0.04 7.44 7.53 3ncmA10 TRP 35 HZ3 0.07 0.01 -0.18 -0.04 7.13 7.00 3ncmA10 TRP 35 HH2 -0.12 0.05 -0.33 -0.04 7.19 6.75 3ncmA10 LYS 36 H 0.14 0.63 0.44 -0.55 8.42 9.07 3ncmA10 LYS 36 HA 0.08 -0.10 0.85 -0.75 4.32 4.40 3ncmA10 LYS 36 HB2 0.03 0.16 0.11 -0.04 1.87 2.14 3ncmA10 LYS 36 HB3 0.06 0.03 0.12 -0.04 1.79 1.95 3ncmA10 LYS 36 HG2 -0.02 -0.16 0.18 -0.04 1.46 1.42 3ncmA10 LYS 36 HG3 0.01 -0.02 0.11 -0.04 1.46 1.52 3ncmA10 LYS 36 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 3ncmA10 LYS 36 HD3 -0.05 0.03 0.02 -0.04 1.68 1.64 3ncmA10 LYS 36 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 3ncmA10 LYS 36 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 3ncmA10 HIS 37 H -0.00 -0.01 0.19 -0.55 8.41 8.04 3ncmA10 HIS 37 HA -0.06 -0.04 0.44 -0.75 4.63 4.22 3ncmA10 HIS 37 HB2 -0.01 -0.15 -0.29 -0.04 3.26 2.77 3ncmA10 HIS 37 HB3 -0.09 0.31 0.29 -0.04 3.20 3.67 3ncmA10 HIS 37 HD2 -0.02 -0.03 -0.00 -0.04 6.97 6.87 3ncmA10 HIS 37 HE1 -0.02 0.01 0.05 -0.04 7.75 7.76 3ncmA10 LYS 38 H -0.03 0.12 0.15 -0.55 8.42 8.10 3ncmA10 LYS 38 HA -0.05 0.05 0.30 -0.75 4.32 3.86 3ncmA10 LYS 38 HB2 -0.38 -0.05 -0.34 -0.04 1.87 1.06 3ncmA10 LYS 38 HB3 -0.50 0.13 0.13 -0.04 1.79 1.50 3ncmA10 LYS 38 HG2 -0.12 0.17 -0.02 -0.04 1.46 1.45 3ncmA10 LYS 38 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 3ncmA10 LYS 38 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 3ncmA10 LYS 38 HD3 -0.03 -0.18 -0.10 -0.04 1.68 1.33 3ncmA10 LYS 38 HE2 0.12 -0.03 -0.97 -0.04 2.99 2.07 3ncmA10 LYS 38 HE3 0.08 0.04 -0.17 -0.04 2.99 2.90 3ncmA10 GLY 39 H -0.11 -0.11 -0.14 -0.55 8.43 7.52 3ncmA10 GLY 39 HA2 -0.08 0.02 0.18 -0.51 4.01 3.62 3ncmA10 GLY 39 HA3 -0.12 0.25 0.65 -0.51 4.01 4.28 3ncmA10 ARG 40 H -0.10 -0.18 -0.20 -0.55 8.46 7.43 3ncmA10 ARG 40 HA -0.07 -0.16 0.36 -0.75 4.34 3.72 3ncmA10 ARG 40 HB2 -0.06 0.19 -0.36 -0.04 1.90 1.62 3ncmA10 ARG 40 HB3 -0.05 0.05 0.10 -0.04 1.80 1.86 3ncmA10 ARG 40 HG2 -0.07 0.06 -0.02 -0.04 1.67 1.61 3ncmA10 ARG 40 HG3 -0.10 -0.07 0.05 -0.04 1.67 1.52 3ncmA10 ARG 40 HD2 -0.11 0.01 -0.02 -0.04 3.22 3.06 3ncmA10 ARG 40 HD3 -0.10 -0.25 -0.19 -0.04 3.22 2.64 3ncmA10 ASP 41 H -0.00 -0.17 0.08 -0.55 8.40 7.76 3ncmA10 ASP 41 HA 0.06 0.10 0.33 -0.75 4.63 4.37 3ncmA10 ASP 41 HB2 -0.00 -0.07 -0.29 -0.04 2.71 2.31 3ncmA10 ASP 41 HB3 0.00 0.10 0.18 -0.04 2.70 2.95 3ncmA10 VAL 42 H 0.11 0.74 0.22 -0.55 8.24 8.76 3ncmA10 VAL 42 HA -0.13 0.13 0.39 -0.75 4.13 3.77 3ncmA10 VAL 42 HB -0.33 -0.03 0.05 -0.04 2.12 1.76 3ncmA10 VAL 42 HG13 0.08 0.07 -0.10 -0.04 0.97 0.98 3ncmA10 VAL 42 HG23 0.24 -0.03 0.01 -0.04 0.95 1.13 3ncmA10 ILE 43 H 0.10 0.09 -0.13 -0.55 8.25 7.76 3ncmA10 ILE 43 HA 0.07 0.08 0.35 -0.75 4.18 3.93 3ncmA10 ILE 43 HB 0.07 -0.02 0.01 -0.04 1.89 1.91 3ncmA10 ILE 43 HG12 0.16 0.08 0.07 -0.04 1.49 1.76 3ncmA10 ILE 43 HG13 0.21 -0.13 0.11 -0.04 1.21 1.36 3ncmA10 ILE 43 HG23 0.06 0.03 0.01 -0.04 0.93 1.00 3ncmA10 ILE 43 HD13 0.14 0.02 0.12 -0.04 0.88 1.13 3ncmA10 LEU 44 H 0.01 0.23 -0.65 -0.55 8.37 7.40 3ncmA10 LEU 44 HA 0.00 0.11 0.60 -0.75 4.35 4.32 3ncmA10 LEU 44 HB2 -0.01 0.26 0.13 -0.04 1.64 1.98 3ncmA10 LEU 44 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 3ncmA10 LEU 44 HG 0.00 0.02 -0.02 -0.04 1.64 1.61 3ncmA10 LEU 44 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.68 3ncmA10 LEU 44 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.84 3ncmA10 LYS 45 H -0.04 0.19 -0.06 -0.55 8.42 7.95 3ncmA10 LYS 45 HA -0.03 0.15 0.74 -0.75 4.32 4.42 3ncmA10 LYS 45 HB2 -0.08 -0.06 0.05 -0.04 1.87 1.73 3ncmA10 LYS 45 HB3 -0.07 0.07 0.06 -0.04 1.79 1.81 3ncmA10 LYS 45 HG2 -0.14 0.08 0.29 -0.04 1.46 1.65 3ncmA10 LYS 45 HG3 -0.20 -0.18 0.06 -0.04 1.46 1.10 3ncmA10 LYS 45 HD2 -0.17 -0.05 0.01 -0.04 1.69 1.44 3ncmA10 LYS 45 HD3 -0.17 0.15 0.00 -0.04 1.68 1.63 3ncmA10 LYS 45 HE2 -0.53 -0.04 0.02 -0.04 2.99 2.39 3ncmA10 LYS 45 HE3 -0.72 -0.13 0.01 -0.04 2.99 2.12 3ncmA10 LYS 46 H -0.06 0.56 0.15 -0.55 8.42 8.52 3ncmA10 LYS 46 HA 0.02 0.00 0.33 -0.75 4.32 3.92 3ncmA10 LYS 46 HB2 0.01 0.13 -0.30 -0.04 1.87 1.66 3ncmA10 LYS 46 HB3 0.03 -0.01 0.16 -0.04 1.79 1.92 3ncmA10 LYS 46 HG2 0.01 0.05 -0.36 -0.04 1.46 1.13 3ncmA10 LYS 46 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 3ncmA10 LYS 46 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 3ncmA10 LYS 46 HD3 0.06 -0.05 0.09 -0.04 1.68 1.73 3ncmA10 LYS 46 HE2 0.04 -0.02 0.06 -0.04 2.99 3.04 3ncmA10 LYS 46 HE3 0.07 0.22 0.11 -0.04 2.99 3.35 3ncmA10 ASP 47 H -0.11 -0.02 -0.13 -0.55 8.40 7.59 3ncmA10 ASP 47 HA 0.01 0.10 0.30 -0.75 4.63 4.29 3ncmA10 ASP 47 HB2 0.03 0.00 -0.01 -0.04 2.71 2.70 3ncmA10 ASP 47 HB3 0.12 -0.12 0.03 -0.04 2.70 2.69 3ncmA10 VAL 48 H 0.05 0.11 0.15 -0.55 8.24 8.00 3ncmA10 VAL 48 HA 0.04 0.14 0.41 -0.75 4.13 3.96 3ncmA10 VAL 48 HB 0.02 0.02 0.09 -0.04 2.12 2.21 3ncmA10 VAL 48 HG13 0.02 0.02 0.09 -0.04 0.97 1.06 3ncmA10 VAL 48 HG23 0.04 -0.00 0.00 -0.04 0.95 0.95 3ncmA10 ARG 49 H 0.15 -0.01 -0.53 -0.55 8.46 7.52 3ncmA10 ARG 49 HA -0.02 0.21 0.84 -0.75 4.34 4.61 3ncmA10 ARG 49 HB2 -0.09 0.02 0.32 -0.04 1.90 2.11 3ncmA10 ARG 49 HB3 0.01 0.03 0.01 -0.04 1.80 1.80 3ncmA10 ARG 49 HG2 0.15 -0.08 -0.00 -0.04 1.67 1.70 3ncmA10 ARG 49 HG3 0.27 0.01 -0.04 -0.04 1.67 1.87 3ncmA10 ARG 49 HD2 0.02 -0.11 0.01 -0.04 3.22 3.09 3ncmA10 ARG 49 HD3 0.02 0.15 0.07 -0.04 3.22 3.42 3ncmA10 PHE 50 H 0.12 0.43 -0.40 -0.55 8.34 7.94 3ncmA10 PHE 50 HA -0.10 0.16 0.64 -0.75 4.62 4.56 3ncmA10 PHE 50 HB2 -0.02 0.02 -0.09 -0.04 3.15 3.01 3ncmA10 PHE 50 HB3 -0.04 -0.03 -0.04 -0.04 3.06 2.92 3ncmA10 PHE 50 HD2 -0.06 -0.13 -0.30 -0.04 7.28 6.75 3ncmA10 PHE 50 HE2 0.08 -0.03 -0.06 -0.04 7.38 7.33 3ncmA10 PHE 50 HZ 0.15 0.04 -0.03 -0.04 7.32 7.44 3ncmA10 ILE 51 H -0.13 0.56 0.06 -0.55 8.25 8.19 3ncmA10 ILE 51 HA 0.03 0.19 0.88 -0.75 4.18 4.52 3ncmA10 ILE 51 HB -0.06 -0.04 0.13 -0.04 1.89 1.88 3ncmA10 ILE 51 HG12 0.01 0.08 -0.09 -0.04 1.49 1.44 3ncmA10 ILE 51 HG13 -0.01 -0.13 -0.55 -0.04 1.21 0.49 3ncmA10 ILE 51 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.77 3ncmA10 ILE 51 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.77 3ncmA10 VAL 52 H 0.05 0.19 0.08 -0.55 8.24 8.01 3ncmA10 VAL 52 HA -0.00 0.15 0.76 -0.75 4.13 4.28 3ncmA10 VAL 52 HB 0.12 0.02 0.11 -0.04 2.12 2.33 3ncmA10 VAL 52 HG13 0.31 0.00 -0.02 -0.04 0.97 1.23 3ncmA10 VAL 52 HG23 0.15 -0.02 -0.02 -0.04 0.95 1.02 3ncmA10 LEU 53 H 0.08 0.33 0.21 -0.55 8.37 8.44 3ncmA10 LEU 53 HA 0.02 0.15 0.50 -0.75 4.35 4.26 3ncmA10 LEU 53 HB2 0.08 -0.07 0.09 -0.04 1.64 1.69 3ncmA10 LEU 53 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.56 3ncmA10 LEU 53 HG -0.01 0.09 -0.08 -0.04 1.64 1.60 3ncmA10 LEU 53 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 3ncmA10 LEU 53 HD23 -0.03 0.02 0.01 -0.04 0.89 0.84 3ncmA10 SER 54 H 0.00 0.16 0.16 -0.55 8.46 8.24 3ncmA10 SER 54 HA 0.03 0.15 0.40 -0.75 4.49 4.32 3ncmA10 SER 54 HB2 0.00 0.07 0.12 -0.04 3.95 4.10 3ncmA10 SER 54 HB3 0.00 0.02 0.16 -0.04 3.93 4.07 3ncmA10 ASN 55 H -0.02 -0.05 -0.45 -0.55 8.53 7.47 3ncmA10 ASN 55 HA 0.01 0.21 0.58 -0.75 4.76 4.81 3ncmA10 ASN 55 HB2 -0.18 0.04 0.11 -0.04 2.88 2.80 3ncmA10 ASN 55 HB3 -0.14 0.00 0.01 -0.04 2.79 2.62 3ncmA10 ASN 55 HD21 -0.74 0.04 -0.04 -0.04 7.03 6.25 3ncmA10 ASN 55 HD22 -0.90 -0.02 -0.08 -0.04 7.74 6.71 3ncmA10 ASN 56 H 0.13 0.38 -0.52 -0.55 8.53 7.98 3ncmA10 ASN 56 HA 0.24 0.02 0.27 -0.75 4.76 4.53 3ncmA10 ASN 56 HB2 0.14 0.25 0.23 -0.04 2.88 3.46 3ncmA10 ASN 56 HB3 0.06 -0.11 0.17 -0.04 2.79 2.86 3ncmA10 ASN 56 HD21 -0.02 -0.16 0.02 -0.04 7.03 6.83 3ncmA10 ASN 56 HD22 0.01 0.10 0.01 -0.04 7.74 7.82 3ncmA10 TYR 57 H 0.36 -0.05 -0.15 -0.55 8.29 7.90 3ncmA10 TYR 57 HA 0.33 0.35 0.76 -0.75 4.56 5.24 3ncmA10 TYR 57 HB2 0.04 -0.15 -0.02 -0.04 3.06 2.88 3ncmA10 TYR 57 HB3 -0.02 -0.05 -0.07 -0.04 2.98 2.79 3ncmA10 TYR 57 HD2 0.06 0.06 -0.48 -0.04 7.15 6.75 3ncmA10 TYR 57 HE2 0.05 0.05 -0.17 -0.04 6.85 6.74 3ncmA10 LEU 58 H -0.29 0.38 0.17 -0.55 8.37 8.09 3ncmA10 LEU 58 HA -0.37 0.19 0.84 -0.75 4.35 4.25 3ncmA10 LEU 58 HB2 -2.54 0.08 -0.15 -0.04 1.64 -1.01 3ncmA10 LEU 58 HB3 -1.31 -0.07 0.19 -0.04 1.64 0.41 3ncmA10 LEU 58 HG -0.59 0.00 -0.26 -0.04 1.64 0.75 3ncmA10 LEU 58 HD13 -0.29 0.01 -0.20 -0.04 0.93 0.41 3ncmA10 LEU 58 HD23 -0.52 0.00 -0.07 -0.04 0.89 0.26 3ncmA10 GLN 59 H -0.19 0.55 0.11 -0.55 8.47 8.39 3ncmA10 GLN 59 HA -0.28 0.21 0.68 -0.75 4.36 4.22 3ncmA10 GLN 59 HB2 -0.13 0.16 0.28 -0.04 2.15 2.42 3ncmA10 GLN 59 HB3 -0.14 -0.00 -0.01 -0.04 2.02 1.82 3ncmA10 GLN 59 HG2 -0.08 -0.11 -0.09 -0.04 2.40 2.08 3ncmA10 GLN 59 HG3 -0.06 0.00 -0.01 -0.04 2.39 2.29 3ncmA10 GLN 59 HE21 -0.12 0.16 -0.23 -0.04 6.97 6.74 3ncmA10 GLN 59 HE22 -0.05 -0.01 -0.14 -0.04 7.69 7.44 3ncmA10 ILE 60 H -0.49 0.35 0.16 -0.55 8.25 7.72 3ncmA10 ILE 60 HA -0.81 0.36 0.78 -0.75 4.18 3.76 3ncmA10 ILE 60 HB -0.54 -0.06 0.10 -0.04 1.89 1.34 3ncmA10 ILE 60 HG12 -1.69 0.03 -0.07 -0.04 1.49 -0.27 3ncmA10 ILE 60 HG13 -0.78 0.07 -0.21 -0.04 1.21 0.25 3ncmA10 ILE 60 HG23 -0.53 -0.04 -0.07 -0.04 0.93 0.25 3ncmA10 ILE 60 HD13 -0.60 -0.01 -0.08 -0.04 0.88 0.15 3ncmA10 ARG 61 H -0.28 0.35 0.08 -0.55 8.46 8.06 3ncmA10 ARG 61 HA -0.13 -0.02 0.49 -0.75 4.34 3.93 3ncmA10 ARG 61 HB2 -0.10 0.05 0.13 -0.04 1.90 1.93 3ncmA10 ARG 61 HB3 -0.06 -0.03 0.15 -0.04 1.80 1.81 3ncmA10 ARG 61 HG2 -0.07 -0.02 -0.00 -0.04 1.67 1.54 3ncmA10 ARG 61 HG3 -0.04 0.05 -0.00 -0.04 1.67 1.63 3ncmA10 ARG 61 HD2 -0.03 -0.02 -0.19 -0.04 3.22 2.93 3ncmA10 ARG 61 HD3 -0.05 0.01 -0.29 -0.04 3.22 2.85 3ncmA10 GLY 62 H -0.09 0.26 -0.08 -0.55 8.43 7.96 3ncmA10 GLY 62 HA2 -0.03 -0.02 -0.15 -0.51 4.01 3.30 3ncmA10 GLY 62 HA3 -0.04 0.10 0.59 -0.51 4.01 4.14 3ncmA10 ILE 63 H -0.14 0.18 -0.78 -0.55 8.25 6.95 3ncmA10 ILE 63 HA -0.12 0.00 0.20 -0.75 4.18 3.51 3ncmA10 ILE 63 HB -0.24 0.06 -0.01 -0.04 1.89 1.66 3ncmA10 ILE 63 HG12 -0.07 -0.04 -0.14 -0.04 1.49 1.19 3ncmA10 ILE 63 HG13 -0.06 0.03 -0.21 -0.04 1.21 0.93 3ncmA10 ILE 63 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.80 3ncmA10 ILE 63 HD13 -0.33 -0.00 -0.14 -0.04 0.88 0.36 3ncmA10 LYS 64 H -0.00 0.10 -0.11 -0.55 8.42 7.85 3ncmA10 LYS 64 HA 0.01 0.04 0.38 -0.75 4.32 4.00 3ncmA10 LYS 64 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 3ncmA10 LYS 64 HB3 0.03 -0.11 0.06 -0.04 1.79 1.73 3ncmA10 LYS 64 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 3ncmA10 LYS 64 HG3 0.02 0.05 -0.00 -0.04 1.46 1.49 3ncmA10 LYS 64 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 3ncmA10 LYS 64 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 3ncmA10 LYS 64 HE2 0.01 0.03 0.00 -0.04 2.99 3.00 3ncmA10 LYS 64 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 3ncmA10 LYS 65 H 0.03 0.17 0.20 -0.55 8.42 8.26 3ncmA10 LYS 65 HA 0.04 0.05 0.41 -0.75 4.32 4.06 3ncmA10 LYS 65 HB2 0.02 0.02 0.19 -0.04 1.87 2.07 3ncmA10 LYS 65 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 3ncmA10 LYS 65 HG2 0.03 0.04 0.10 -0.04 1.46 1.60 3ncmA10 LYS 65 HG3 0.03 -0.03 0.12 -0.04 1.46 1.54 3ncmA10 LYS 65 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 3ncmA10 LYS 65 HD3 0.02 0.03 0.03 -0.04 1.68 1.71 3ncmA10 LYS 65 HE2 0.02 -0.03 0.07 -0.04 2.99 3.01 3ncmA10 LYS 65 HE3 0.02 0.02 0.03 -0.04 2.99 3.01 3ncmA10 THR 66 H 0.04 -0.03 -0.38 -0.55 8.28 7.37 3ncmA10 THR 66 HA 0.04 0.17 0.52 -0.75 4.39 4.37 3ncmA10 THR 66 HB 0.04 0.06 0.02 -0.04 4.32 4.40 3ncmA10 THR 66 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 3ncmA10 ASP 67 H 0.07 0.19 -0.39 -0.55 8.40 7.72 3ncmA10 ASP 67 HA 0.14 0.13 0.50 -0.75 4.63 4.64 3ncmA10 ASP 67 HB2 0.09 -0.02 -0.02 -0.04 2.71 2.73 3ncmA10 ASP 67 HB3 0.20 0.01 -0.05 -0.04 2.70 2.82 3ncmA10 GLU 68 H 0.09 0.11 -0.49 -0.55 8.60 7.77 3ncmA10 GLU 68 HA 0.18 0.02 0.40 -0.75 4.29 4.14 3ncmA10 GLU 68 HB2 0.08 -0.01 -0.08 -0.04 2.09 2.04 3ncmA10 GLU 68 HB3 0.07 -0.03 -0.13 -0.04 1.99 1.86 3ncmA10 GLU 68 HG2 0.07 0.23 0.12 -0.04 2.34 2.71 3ncmA10 GLU 68 HG3 0.07 0.05 -0.08 -0.04 2.34 2.33 3ncmA10 GLY 69 H 0.22 0.20 0.16 -0.55 8.43 8.46 3ncmA10 GLY 69 HA2 0.07 0.03 0.37 -0.51 4.01 3.98 3ncmA10 GLY 69 HA3 0.08 -0.02 0.40 -0.51 4.01 3.96 3ncmA10 THR 70 H -0.01 0.17 0.04 -0.55 8.28 7.93 3ncmA10 THR 70 HA 0.10 0.27 0.98 -0.75 4.39 4.99 3ncmA10 THR 70 HB -0.43 -0.08 0.11 -0.04 4.32 3.88 3ncmA10 THR 70 HG23 -0.10 0.01 -0.29 -0.04 1.22 0.80 3ncmA10 TYR 71 H 0.43 0.52 0.28 -0.55 8.29 8.96 3ncmA10 TYR 71 HA 0.22 0.19 0.64 -0.75 4.56 4.86 3ncmA10 TYR 71 HB2 0.32 0.04 0.15 -0.04 3.06 3.53 3ncmA10 TYR 71 HB3 0.71 -0.01 -0.05 -0.04 2.98 3.59 3ncmA10 TYR 71 HD2 0.20 -0.08 -0.07 -0.04 7.15 7.17 3ncmA10 TYR 71 HE2 0.20 0.07 -0.01 -0.04 6.85 7.07 3ncmA10 ARG 72 H 0.24 0.54 0.16 -0.55 8.46 8.85 3ncmA10 ARG 72 HA 0.10 0.18 0.86 -0.75 4.34 4.73 3ncmA10 ARG 72 HB2 0.14 0.01 -0.06 -0.04 1.90 1.95 3ncmA10 ARG 72 HB3 0.09 -0.20 0.17 -0.04 1.80 1.82 3ncmA10 ARG 72 HG2 0.09 0.03 -0.24 -0.04 1.67 1.51 3ncmA10 ARG 72 HG3 0.09 0.02 -0.15 -0.04 1.67 1.58 3ncmA10 ARG 72 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 3ncmA10 ARG 72 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.05 3ncmA10 CYS 73 H 0.01 0.68 0.31 -0.55 8.50 8.95 3ncmA10 CYS 73 HA -0.81 0.09 0.52 -0.75 4.58 3.63 3ncmA10 CYS 73 HB2 -0.04 0.02 0.13 -0.04 2.97 3.04 3ncmA10 CYS 73 HB3 -0.25 -0.01 0.02 -0.04 2.97 2.69 3ncmA10 GLU 74 H -0.21 0.64 0.23 -0.55 8.60 8.70 3ncmA10 GLU 74 HA 0.21 0.09 0.85 -0.75 4.29 4.69 3ncmA10 GLU 74 HB2 -0.02 0.23 0.28 -0.04 2.09 2.54 3ncmA10 GLU 74 HB3 0.01 -0.08 0.26 -0.04 1.99 2.14 3ncmA10 GLU 74 HG2 0.09 0.09 -0.09 -0.04 2.34 2.38 3ncmA10 GLU 74 HG3 0.05 -0.07 -0.07 -0.04 2.34 2.21 3ncmA10 GLY 75 H 0.29 0.24 -0.02 -0.55 8.43 8.40 3ncmA10 GLY 75 HA2 -0.09 0.01 0.44 -0.51 4.01 3.86 3ncmA10 GLY 75 HA3 -0.05 -0.04 0.21 -0.51 4.01 3.62 3ncmA10 ARG 76 H 0.01 0.48 0.55 -0.55 8.46 8.95 3ncmA10 ARG 76 HA 0.07 -0.04 0.93 -0.75 4.34 4.55 3ncmA10 ARG 76 HB2 0.03 0.08 0.08 -0.04 1.90 2.06 3ncmA10 ARG 76 HB3 0.03 -0.03 0.13 -0.04 1.80 1.88 3ncmA10 ARG 76 HG2 0.03 -0.07 -0.10 -0.04 1.67 1.49 3ncmA10 ARG 76 HG3 0.06 -0.05 0.01 -0.04 1.67 1.65 3ncmA10 ARG 76 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 3ncmA10 ARG 76 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 3ncmA10 ILE 77 H 0.05 0.50 0.22 -0.55 8.25 8.47 3ncmA10 ILE 77 HA 0.03 0.07 0.78 -0.75 4.18 4.31 3ncmA10 ILE 77 HB 0.05 0.11 0.29 -0.04 1.89 2.29 3ncmA10 ILE 77 HG12 0.04 -0.05 -0.01 -0.04 1.49 1.43 3ncmA10 ILE 77 HG13 0.03 0.19 -0.19 -0.04 1.21 1.20 3ncmA10 ILE 77 HG23 0.04 -0.03 0.11 -0.04 0.93 1.00 3ncmA10 ILE 77 HD13 0.05 0.04 -0.43 -0.04 0.88 0.51 3ncmA10 LEU 78 H 0.03 0.22 -0.02 -0.55 8.37 8.04 3ncmA10 LEU 78 HA 0.02 0.17 0.50 -0.75 4.35 4.29 3ncmA10 LEU 78 HB2 0.02 0.00 0.03 -0.04 1.64 1.65 3ncmA10 LEU 78 HB3 0.02 0.07 0.12 -0.04 1.64 1.80 3ncmA10 LEU 78 HG 0.03 -0.11 -0.28 -0.04 1.64 1.24 3ncmA10 LEU 78 HD13 0.02 0.01 -0.05 -0.04 0.93 0.88 3ncmA10 LEU 78 HD23 0.02 0.02 -0.03 -0.04 0.89 0.85 3ncmA10 ALA 79 H 0.02 -0.10 -0.46 -0.55 8.40 7.31 3ncmA10 ALA 79 HA 0.02 0.23 0.79 -0.75 4.34 4.63 3ncmA10 ALA 79 HB3 0.02 -0.00 0.00 -0.04 1.41 1.39 3ncmA10 ARG 80 H 0.02 -0.16 -0.07 -0.55 8.46 7.71 3ncmA10 ARG 80 HA 0.02 0.22 0.84 -0.75 4.34 4.66 3ncmA10 ARG 80 HB2 0.04 -0.16 0.18 -0.04 1.90 1.92 3ncmA10 ARG 80 HB3 0.04 0.15 0.02 -0.04 1.80 1.97 3ncmA10 ARG 80 HG2 0.03 -0.14 -0.31 -0.04 1.67 1.20 3ncmA10 ARG 80 HG3 0.04 0.00 0.01 -0.04 1.67 1.69 3ncmA10 ARG 80 HD2 0.04 0.04 0.02 -0.04 3.22 3.28 3ncmA10 ARG 80 HD3 0.03 0.10 -0.02 -0.04 3.22 3.28 3ncmA10 GLY 81 H 0.02 -0.03 0.10 -0.55 8.43 7.98 3ncmA10 GLY 81 HA2 -0.01 0.18 0.76 -0.51 4.01 4.43 3ncmA10 GLY 81 HA3 -0.00 -0.03 0.34 -0.51 4.01 3.81 3ncmA10 GLU 82 H 0.02 0.13 0.27 -0.55 8.60 8.48 3ncmA10 GLU 82 HA 0.02 0.04 0.36 -0.75 4.29 3.96 3ncmA10 GLU 82 HB2 0.02 -0.13 0.14 -0.04 2.09 2.09 3ncmA10 GLU 82 HB3 0.00 0.31 -0.04 -0.04 1.99 2.22 3ncmA10 GLU 82 HG2 0.00 -0.11 -0.29 -0.04 2.34 1.89 3ncmA10 GLU 82 HG3 0.01 0.03 -0.34 -0.04 2.34 1.99 3ncmA10 ILE 83 H 0.04 0.19 0.07 -0.55 8.25 8.00 3ncmA10 ILE 83 HA 0.08 -0.04 0.87 -0.75 4.18 4.33 3ncmA10 ILE 83 HB 0.09 0.05 -0.00 -0.04 1.89 1.99 3ncmA10 ILE 83 HG12 0.05 0.01 0.07 -0.04 1.49 1.58 3ncmA10 ILE 83 HG13 0.08 -0.01 0.22 -0.04 1.21 1.46 3ncmA10 ILE 83 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 3ncmA10 ILE 83 HD13 0.12 0.00 -0.00 -0.04 0.88 0.96 3ncmA10 ASN 84 H 0.13 0.57 0.33 -0.55 8.53 9.01 3ncmA10 ASN 84 HA -0.07 0.10 0.74 -0.75 4.76 4.77 3ncmA10 ASN 84 HB2 0.30 0.14 0.15 -0.04 2.88 3.44 3ncmA10 ASN 84 HB3 -0.09 -0.03 0.07 -0.04 2.79 2.70 3ncmA10 ASN 84 HD21 -0.13 0.01 0.04 -0.04 7.03 6.90 3ncmA10 ASN 84 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.60 3ncmA10 PHE 85 H -0.59 0.23 0.23 -0.55 8.34 7.67 3ncmA10 PHE 85 HA 0.22 0.18 0.86 -0.75 4.62 5.14 3ncmA10 PHE 85 HB2 0.02 -0.06 -0.04 -0.04 3.15 3.02 3ncmA10 PHE 85 HB3 0.03 0.09 -0.34 -0.04 3.06 2.79 3ncmA10 PHE 85 HD2 -0.01 0.04 -0.36 -0.04 7.28 6.90 3ncmA10 PHE 85 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 3ncmA10 PHE 85 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 3ncmA10 LYS 86 H 0.29 0.31 0.13 -0.55 8.42 8.60 3ncmA10 LYS 86 HA 0.06 0.07 0.53 -0.75 4.32 4.23 3ncmA10 LYS 86 HB2 0.30 0.00 -0.18 -0.04 1.87 1.95 3ncmA10 LYS 86 HB3 0.10 0.04 -0.06 -0.04 1.79 1.83 3ncmA10 LYS 86 HG2 -0.19 -0.02 0.26 -0.04 1.46 1.47 3ncmA10 LYS 86 HG3 -0.53 0.06 -0.06 -0.04 1.46 0.88 3ncmA10 LYS 86 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 3ncmA10 LYS 86 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3ncmA10 LYS 86 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.92 3ncmA10 LYS 86 HE3 -0.15 -0.01 0.08 -0.04 2.99 2.87 3ncmA10 ASP 87 H 0.08 0.18 0.14 -0.55 8.40 8.25 3ncmA10 ASP 87 HA 0.08 0.12 0.83 -0.75 4.63 4.91 3ncmA10 ASP 87 HB2 0.00 0.04 -0.11 -0.04 2.71 2.61 3ncmA10 ASP 87 HB3 0.05 -0.03 -0.04 -0.04 2.70 2.64 3ncmA10 ILE 88 H 0.14 0.86 0.30 -0.55 8.25 8.99 3ncmA10 ILE 88 HA 0.10 0.04 0.86 -0.75 4.18 4.42 3ncmA10 ILE 88 HB 0.27 0.08 0.17 -0.04 1.89 2.37 3ncmA10 ILE 88 HG12 0.12 0.06 -0.15 -0.04 1.49 1.49 3ncmA10 ILE 88 HG13 0.09 0.05 -0.18 -0.04 1.21 1.14 3ncmA10 ILE 88 HG23 0.18 0.05 -0.08 -0.04 0.93 1.04 3ncmA10 ILE 88 HD13 0.07 -0.02 -0.36 -0.04 0.88 0.52 3ncmA10 GLN 89 H 0.08 0.06 -0.08 -0.55 8.47 7.99 3ncmA10 GLN 89 HA 0.09 0.13 0.83 -0.75 4.36 4.66 3ncmA10 GLN 89 HB2 0.05 -0.08 -0.01 -0.04 2.15 2.07 3ncmA10 GLN 89 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 3ncmA10 GLN 89 HG2 0.03 0.05 -0.03 -0.04 2.40 2.41 3ncmA10 GLN 89 HG3 0.03 -0.04 -0.08 -0.04 2.39 2.26 3ncmA10 GLN 89 HE21 0.04 0.09 -0.05 -0.04 6.97 7.00 3ncmA10 GLN 89 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.61 3ncmA10 VAL 90 H 0.18 0.31 0.21 -0.55 8.24 8.38 3ncmA10 VAL 90 HA 0.08 0.12 0.84 -0.75 4.13 4.43 3ncmA10 VAL 90 HB 0.17 -0.15 0.08 -0.04 2.12 2.19 3ncmA10 VAL 90 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.64 3ncmA10 VAL 90 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.77 3ncmA10 ILE 91 H 0.09 0.43 0.10 -0.55 8.25 8.32 3ncmA10 ILE 91 HA 0.07 0.12 0.82 -0.75 4.18 4.43 3ncmA10 ILE 91 HB 0.05 0.15 0.18 -0.04 1.89 2.23 3ncmA10 ILE 91 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.36 3ncmA10 ILE 91 HG13 0.06 -0.02 -0.43 -0.04 1.21 0.77 3ncmA10 ILE 91 HG23 0.04 -0.02 0.02 -0.04 0.93 0.93 3ncmA10 ILE 91 HD13 0.03 0.00 -0.06 -0.04 0.88 0.82 3ncmA10 VAL 92 H 0.05 0.12 0.06 -0.55 8.24 7.93 3ncmA10 VAL 92 HA 0.08 0.34 0.33 -0.75 4.13 4.12 3ncmA10 VAL 92 HB 0.06 0.01 -0.70 -0.04 2.12 1.45 3ncmA10 VAL 92 HG13 0.04 0.02 -0.24 -0.04 0.97 0.75 3ncmA10 VAL 92 HG23 0.08 -0.00 -0.39 -0.04 0.95 0.60