============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 6 0.840 -2.936 -10.483 -0.866 -99.200 -91.000 TYR 21 0.840 8.861 -2.889 -5.372 -99.200 -91.000 TYR 49 0.840 12.163 5.464 -12.863 -99.200 -91.000 HIS 55 0.900 22.650 3.258 -1.015 -99.200 -91.000 TRP 60 1.040 16.446 16.469 -0.091 -99.200 -91.000 TRP6 60 1.020 15.530 18.018 1.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1neiA10 MET 1 H -0.01 0.00 -0.02 -0.55 8.47 7.90 1neiA10 MET 1 HA -0.01 -0.09 0.17 -0.75 4.52 3.83 1neiA10 MET 1 HB2 -0.01 0.00 0.10 -0.04 2.15 2.20 1neiA10 MET 1 HB3 -0.01 0.00 0.08 -0.04 2.03 2.06 1neiA10 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 1neiA10 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1neiA10 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1neiA10 GLY 2 H -0.02 0.03 0.06 -0.55 8.43 7.96 1neiA10 GLY 2 HA2 -0.02 0.02 0.35 -0.51 4.01 3.84 1neiA10 GLY 2 HA3 -0.01 0.20 0.87 -0.51 4.01 4.56 1neiA10 LYS 3 H -0.02 0.05 0.16 -0.55 8.42 8.05 1neiA10 LYS 3 HA -0.01 0.25 0.85 -0.75 4.32 4.66 1neiA10 LYS 3 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.80 1neiA10 LYS 3 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.74 1neiA10 LYS 3 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.36 1neiA10 LYS 3 HG3 -0.00 0.04 -0.03 -0.04 1.46 1.42 1neiA10 LYS 3 HD2 -0.01 0.36 -0.84 -0.04 1.69 1.16 1neiA10 LYS 3 HD3 -0.01 -0.25 -0.49 -0.04 1.68 0.88 1neiA10 LYS 3 HE2 -0.01 0.01 -0.14 -0.04 2.99 2.80 1neiA10 LYS 3 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.84 1neiA10 ALA 4 H -0.00 0.18 0.07 -0.55 8.40 8.10 1neiA10 ALA 4 HA -0.02 0.21 0.90 -0.75 4.34 4.68 1neiA10 ALA 4 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1neiA10 THR 5 H -0.07 0.38 0.08 -0.55 8.28 8.12 1neiA10 THR 5 HA 0.07 0.06 0.66 -0.75 4.39 4.43 1neiA10 THR 5 HB 0.02 0.01 -0.08 -0.04 4.32 4.23 1neiA10 THR 5 HG23 0.01 0.05 -0.36 -0.04 1.22 0.88 1neiA10 TYR 6 H 0.14 0.27 0.01 -0.55 8.29 8.16 1neiA10 TYR 6 HA 0.01 0.16 0.87 -0.75 4.56 4.84 1neiA10 TYR 6 HB2 0.01 -0.02 0.16 -0.04 3.06 3.17 1neiA10 TYR 6 HB3 0.02 0.02 -0.02 -0.04 2.98 2.95 1neiA10 TYR 6 HD2 0.01 -0.07 -0.10 -0.04 7.15 6.94 1neiA10 TYR 6 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 1neiA10 THR 7 H 0.12 0.22 0.12 -0.55 8.28 8.19 1neiA10 THR 7 HA 0.09 0.19 1.01 -0.75 4.39 4.93 1neiA10 THR 7 HB 0.04 0.02 0.13 -0.04 4.32 4.46 1neiA10 THR 7 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.05 1neiA10 VAL 8 H 0.10 0.56 0.25 -0.55 8.24 8.60 1neiA10 VAL 8 HA 0.07 0.15 0.94 -0.75 4.13 4.53 1neiA10 VAL 8 HB 0.07 0.06 0.20 -0.04 2.12 2.40 1neiA10 VAL 8 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 1neiA10 VAL 8 HG23 0.04 0.02 -0.10 -0.04 0.95 0.86 1neiA10 THR 9 H 0.04 0.24 0.16 -0.55 8.28 8.17 1neiA10 THR 9 HA 0.06 0.16 1.09 -0.75 4.39 4.95 1neiA10 THR 9 HB 0.03 0.01 0.10 -0.04 4.32 4.41 1neiA10 THR 9 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 1neiA10 VAL 10 H 0.03 0.96 0.41 -0.55 8.24 9.09 1neiA10 VAL 10 HA -0.00 0.13 1.02 -0.75 4.13 4.52 1neiA10 VAL 10 HB -0.02 0.05 0.10 -0.04 2.12 2.21 1neiA10 VAL 10 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 1neiA10 VAL 10 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.78 1neiA10 THR 11 H -0.01 0.24 0.17 -0.55 8.28 8.13 1neiA10 THR 11 HA -0.01 0.39 1.11 -0.75 4.39 5.13 1neiA10 THR 11 HB -0.01 -0.02 -0.06 -0.04 4.32 4.19 1neiA10 THR 11 HG23 -0.02 0.02 -0.52 -0.04 1.22 0.67 1neiA10 ASN 12 H -0.02 0.95 0.23 -0.55 8.53 9.15 1neiA10 ASN 12 HA -0.02 0.19 0.91 -0.75 4.76 5.08 1neiA10 ASN 12 HB2 -0.02 -0.21 0.18 -0.04 2.88 2.79 1neiA10 ASN 12 HB3 -0.02 -0.09 0.11 -0.04 2.79 2.75 1neiA10 ASN 12 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.91 1neiA10 ASN 12 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.69 1neiA10 ASN 13 H -0.01 0.26 0.20 -0.55 8.53 8.42 1neiA10 ASN 13 HA -0.01 0.18 0.50 -0.75 4.76 4.68 1neiA10 ASN 13 HB2 -0.01 0.00 0.14 -0.04 2.88 2.97 1neiA10 ASN 13 HB3 -0.01 0.05 -0.03 -0.04 2.79 2.76 1neiA10 ASN 13 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1neiA10 ASN 13 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1neiA10 SER 14 H -0.01 -0.02 -0.10 -0.55 8.46 7.77 1neiA10 SER 14 HA -0.01 0.22 0.61 -0.75 4.49 4.56 1neiA10 SER 14 HB2 -0.01 0.07 0.07 -0.04 3.95 4.03 1neiA10 SER 14 HB3 -0.01 -0.07 0.10 -0.04 3.93 3.91 1neiA10 ASN 15 H -0.01 -0.11 -0.18 -0.55 8.53 7.68 1neiA10 ASN 15 HA -0.01 0.30 0.86 -0.75 4.76 5.16 1neiA10 ASN 15 HB2 -0.01 -0.06 -0.00 -0.04 2.88 2.76 1neiA10 ASN 15 HB3 -0.02 -0.08 -0.00 -0.04 2.79 2.65 1neiA10 ASN 15 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 1neiA10 ASN 15 HD22 0.01 0.05 -0.00 -0.04 7.74 7.76 1neiA10 GLY 16 H -0.01 -0.05 -0.37 -0.55 8.43 7.45 1neiA10 GLY 16 HA2 -0.02 0.04 0.33 -0.51 4.01 3.86 1neiA10 GLY 16 HA3 -0.02 0.02 0.30 -0.51 4.01 3.80 1neiA10 VAL 17 H -0.02 -0.12 -0.43 -0.55 8.24 7.12 1neiA10 VAL 17 HA -0.07 0.19 0.75 -0.75 4.13 4.25 1neiA10 VAL 17 HB -0.03 -0.19 0.07 -0.04 2.12 1.93 1neiA10 VAL 17 HG13 -0.05 0.05 -0.11 -0.04 0.97 0.83 1neiA10 VAL 17 HG23 -0.04 0.07 -0.04 -0.04 0.95 0.90 1neiA10 SER 18 H -0.07 0.25 0.22 -0.55 8.46 8.32 1neiA10 SER 18 HA -0.02 0.09 1.02 -0.75 4.49 4.83 1neiA10 SER 18 HB2 -0.02 -0.01 -0.11 -0.04 3.95 3.77 1neiA10 SER 18 HB3 -0.02 -0.03 -0.05 -0.04 3.93 3.79 1neiA10 VAL 19 H 0.01 0.49 0.16 -0.55 8.24 8.35 1neiA10 VAL 19 HA 0.06 0.07 0.70 -0.75 4.13 4.20 1neiA10 VAL 19 HB 0.02 0.04 -0.04 -0.04 2.12 2.10 1neiA10 VAL 19 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.93 1neiA10 VAL 19 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1neiA10 ASP 20 H 0.10 0.23 0.17 -0.55 8.40 8.35 1neiA10 ASP 20 HA 0.12 0.20 1.20 -0.75 4.63 5.39 1neiA10 ASP 20 HB2 0.04 0.01 -0.12 -0.04 2.71 2.60 1neiA10 ASP 20 HB3 0.06 -0.01 -0.07 -0.04 2.70 2.64 1neiA10 TYR 21 H 0.19 0.64 0.25 -0.55 8.29 8.82 1neiA10 TYR 21 HA 0.02 0.13 0.85 -0.75 4.56 4.80 1neiA10 TYR 21 HB2 0.01 0.05 0.04 -0.04 3.06 3.13 1neiA10 TYR 21 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.84 1neiA10 TYR 21 HD2 0.02 -0.05 -0.39 -0.04 7.15 6.68 1neiA10 TYR 21 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.79 1neiA10 GLU 22 H -0.04 0.20 0.12 -0.55 8.60 8.33 1neiA10 GLU 22 HA 0.07 0.19 0.97 -0.75 4.29 4.76 1neiA10 GLU 22 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 1neiA10 GLU 22 HB3 -0.02 0.01 0.17 -0.04 1.99 2.11 1neiA10 GLU 22 HG2 0.03 -0.02 -0.35 -0.04 2.34 1.96 1neiA10 GLU 22 HG3 0.03 0.00 -0.13 -0.04 2.34 2.20 1neiA10 THR 23 H 0.10 0.58 0.35 -0.55 8.28 8.76 1neiA10 THR 23 HA 0.06 0.12 0.84 -0.75 4.39 4.65 1neiA10 THR 23 HB 0.11 0.02 -0.30 -0.04 4.32 4.11 1neiA10 THR 23 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.09 1neiA10 GLU 24 H 0.05 0.22 0.11 -0.55 8.60 8.44 1neiA10 GLU 24 HA 0.12 -0.02 0.80 -0.75 4.29 4.45 1neiA10 GLU 24 HB2 0.05 0.01 0.28 -0.04 2.09 2.38 1neiA10 GLU 24 HB3 0.04 -0.03 0.25 -0.04 1.99 2.21 1neiA10 GLU 24 HG2 0.04 0.08 0.16 -0.04 2.34 2.58 1neiA10 GLU 24 HG3 0.04 -0.10 0.06 -0.04 2.34 2.30 1neiA10 THR 25 H 0.12 0.32 0.06 -0.55 8.28 8.24 1neiA10 THR 25 HA 0.03 0.19 0.84 -0.75 4.39 4.69 1neiA10 THR 25 HB -0.02 -0.17 -0.17 -0.04 4.32 3.92 1neiA10 THR 25 HG23 0.02 0.01 -0.31 -0.04 1.22 0.89 1neiA10 PRO 26 HA 0.07 0.21 0.53 -0.51 4.44 4.73 1neiA10 PRO 26 HB2 0.03 0.02 0.15 -0.04 2.28 2.44 1neiA10 PRO 26 HB3 0.06 0.11 0.07 -0.04 2.02 2.22 1neiA10 PRO 26 HG2 0.02 -0.04 0.16 -0.04 2.03 2.13 1neiA10 PRO 26 HG3 0.03 0.14 0.07 -0.04 2.03 2.23 1neiA10 PRO 26 HD2 0.02 0.03 0.19 -0.04 3.68 3.87 1neiA10 PRO 26 HD3 0.04 0.30 0.04 -0.04 3.65 3.99 1neiA10 MET 27 H 0.01 0.19 0.14 -0.55 8.47 8.26 1neiA10 MET 27 HA -0.02 0.19 0.52 -0.75 4.52 4.45 1neiA10 MET 27 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 1neiA10 MET 27 HB3 -0.01 0.04 0.05 -0.04 2.03 2.07 1neiA10 MET 27 HG2 0.01 -0.01 0.01 -0.04 2.63 2.59 1neiA10 MET 27 HG3 0.01 0.03 0.07 -0.04 2.56 2.62 1neiA10 MET 27 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 1neiA10 THR 28 H -0.01 0.09 -0.22 -0.55 8.28 7.59 1neiA10 THR 28 HA -0.02 0.02 0.33 -0.75 4.39 3.98 1neiA10 THR 28 HB -0.02 0.10 -0.15 -0.04 4.32 4.21 1neiA10 THR 28 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 1neiA10 LEU 29 H -0.07 0.23 -0.84 -0.55 8.37 7.14 1neiA10 LEU 29 HA -0.10 0.03 0.28 -0.75 4.35 3.80 1neiA10 LEU 29 HB2 -0.17 0.23 0.07 -0.04 1.64 1.73 1neiA10 LEU 29 HB3 -0.20 -0.03 -0.02 -0.04 1.64 1.35 1neiA10 LEU 29 HG -0.20 -0.05 0.02 -0.04 1.64 1.37 1neiA10 LEU 29 HD13 -0.91 -0.03 0.11 -0.04 0.93 0.06 1neiA10 LEU 29 HD23 -0.23 -0.03 -0.01 -0.04 0.89 0.59 1neiA10 LEU 30 H -0.05 0.38 -0.27 -0.55 8.37 7.88 1neiA10 LEU 30 HA -0.04 0.09 0.52 -0.75 4.35 4.16 1neiA10 LEU 30 HB2 -0.02 0.04 0.08 -0.04 1.64 1.69 1neiA10 LEU 30 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.61 1neiA10 LEU 30 HG -0.04 0.01 0.10 -0.04 1.64 1.67 1neiA10 LEU 30 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1neiA10 LEU 30 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1neiA10 VAL 31 H -0.03 0.15 -0.27 -0.55 8.24 7.53 1neiA10 VAL 31 HA -0.02 0.08 0.43 -0.75 4.13 3.87 1neiA10 VAL 31 HB -0.02 0.19 0.21 -0.04 2.12 2.47 1neiA10 VAL 31 HG13 -0.01 -0.05 0.01 -0.04 0.97 0.88 1neiA10 VAL 31 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.90 1neiA10 PRO 32 HA -0.02 0.19 0.58 -0.51 4.44 4.68 1neiA10 PRO 32 HB2 -0.01 0.03 0.02 -0.04 2.28 2.27 1neiA10 PRO 32 HB3 -0.02 0.11 0.13 -0.04 2.02 2.20 1neiA10 PRO 32 HG2 -0.01 0.00 0.14 -0.04 2.03 2.12 1neiA10 PRO 32 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 1neiA10 PRO 32 HD2 -0.01 -0.00 0.27 -0.04 3.68 3.89 1neiA10 PRO 32 HD3 -0.01 0.26 0.28 -0.04 3.65 4.14 1neiA10 GLU 33 H -0.01 0.19 0.06 -0.55 8.60 8.29 1neiA10 GLU 33 HA -0.01 0.11 0.39 -0.75 4.29 4.02 1neiA10 GLU 33 HB2 -0.01 0.00 0.02 -0.04 2.09 2.06 1neiA10 GLU 33 HB3 -0.01 0.06 0.05 -0.04 1.99 2.06 1neiA10 GLU 33 HG2 -0.01 -0.00 0.07 -0.04 2.34 2.36 1neiA10 GLU 33 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 1neiA10 VAL 34 H -0.02 0.05 -0.39 -0.55 8.24 7.33 1neiA10 VAL 34 HA -0.01 0.10 0.48 -0.75 4.13 3.95 1neiA10 VAL 34 HB -0.02 0.31 0.06 -0.04 2.12 2.43 1neiA10 VAL 34 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1neiA10 VAL 34 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 1neiA10 ALA 35 H -0.03 0.50 -0.21 -0.55 8.40 8.12 1neiA10 ALA 35 HA -0.04 0.01 0.41 -0.75 4.34 3.97 1neiA10 ALA 35 HB3 -0.03 0.05 0.14 -0.04 1.41 1.52 1neiA10 ALA 36 H -0.02 1.04 -0.06 -0.55 8.40 8.80 1neiA10 ALA 36 HA -0.03 0.01 0.41 -0.75 4.34 3.98 1neiA10 ALA 36 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1neiA10 GLU 37 H -0.02 0.46 -0.28 -0.55 8.60 8.21 1neiA10 GLU 37 HA -0.03 0.01 0.38 -0.75 4.29 3.89 1neiA10 GLU 37 HB2 -0.01 0.31 0.24 -0.04 2.09 2.59 1neiA10 GLU 37 HB3 -0.01 0.02 0.00 -0.04 1.99 1.96 1neiA10 GLU 37 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1neiA10 GLU 37 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1neiA10 VAL 38 H -0.03 0.52 -0.39 -0.55 8.24 7.79 1neiA10 VAL 38 HA -0.06 0.02 0.46 -0.75 4.13 3.80 1neiA10 VAL 38 HB -0.03 0.15 0.23 -0.04 2.12 2.42 1neiA10 VAL 38 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.75 1neiA10 VAL 38 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 1neiA10 ILE 39 H -0.04 0.93 0.10 -0.55 8.25 8.68 1neiA10 ILE 39 HA -0.05 0.01 0.42 -0.75 4.18 3.80 1neiA10 ILE 39 HB -0.04 0.07 0.18 -0.04 1.89 2.06 1neiA10 ILE 39 HG12 -0.04 0.11 0.11 -0.04 1.49 1.62 1neiA10 ILE 39 HG13 -0.03 -0.03 -0.01 -0.04 1.21 1.10 1neiA10 ILE 39 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1neiA10 ILE 39 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.80 1neiA10 LYS 40 H -0.05 0.87 -0.12 -0.55 8.42 8.57 1neiA10 LYS 40 HA -0.05 -0.00 0.48 -0.75 4.32 3.99 1neiA10 LYS 40 HB2 -0.04 -0.06 0.05 -0.04 1.87 1.78 1neiA10 LYS 40 HB3 -0.04 0.27 0.13 -0.04 1.79 2.11 1neiA10 LYS 40 HG2 -0.04 -0.09 -0.22 -0.04 1.46 1.06 1neiA10 LYS 40 HG3 -0.03 -0.03 -0.06 -0.04 1.46 1.30 1neiA10 LYS 40 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 1neiA10 LYS 40 HD3 -0.04 0.22 -0.05 -0.04 1.68 1.77 1neiA10 LYS 40 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1neiA10 LYS 40 HE3 -0.03 -0.03 -0.16 -0.04 2.99 2.73 1neiA10 ASP 41 H -0.08 0.65 -0.26 -0.55 8.40 8.16 1neiA10 ASP 41 HA -0.10 -0.03 0.36 -0.75 4.63 4.11 1neiA10 ASP 41 HB2 -0.08 0.01 0.16 -0.04 2.71 2.76 1neiA10 ASP 41 HB3 -0.14 0.05 0.32 -0.04 2.70 2.89 1neiA10 LEU 42 H -0.17 0.70 -0.22 -0.55 8.37 8.14 1neiA10 LEU 42 HA -0.40 0.03 0.38 -0.75 4.35 3.61 1neiA10 LEU 42 HB2 -0.11 0.12 0.17 -0.04 1.64 1.78 1neiA10 LEU 42 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.46 1neiA10 LEU 42 HG -0.31 -0.06 -0.03 -0.04 1.64 1.20 1neiA10 LEU 42 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1neiA10 LEU 42 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1neiA10 VAL 43 H -0.09 0.59 -0.08 -0.55 8.24 8.11 1neiA10 VAL 43 HA -0.05 -0.01 0.39 -0.75 4.13 3.71 1neiA10 VAL 43 HB -0.06 0.18 0.23 -0.04 2.12 2.43 1neiA10 VAL 43 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.72 1neiA10 VAL 43 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.86 1neiA10 ASN 44 H -0.07 1.13 -0.10 -0.55 8.53 8.94 1neiA10 ASN 44 HA -0.03 -0.07 0.31 -0.75 4.76 4.22 1neiA10 ASN 44 HB2 -0.06 0.16 0.17 -0.04 2.88 3.11 1neiA10 ASN 44 HB3 -0.02 -0.01 -0.09 -0.04 2.79 2.63 1neiA10 ASN 44 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1neiA10 ASN 44 HD22 0.00 0.04 -0.04 -0.04 7.74 7.69 1neiA10 THR 45 H -0.09 0.50 -0.42 -0.55 8.28 7.72 1neiA10 THR 45 HA 0.06 0.03 0.50 -0.75 4.39 4.22 1neiA10 THR 45 HB -0.12 0.16 0.21 -0.04 4.32 4.52 1neiA10 THR 45 HG23 0.30 -0.04 -0.02 -0.04 1.22 1.42 1neiA10 VAL 46 H -0.01 0.55 -0.05 -0.55 8.24 8.18 1neiA10 VAL 46 HA 0.04 0.05 0.36 -0.75 4.13 3.82 1neiA10 VAL 46 HB -0.02 0.07 0.20 -0.04 2.12 2.33 1neiA10 VAL 46 HG13 -0.01 -0.04 -0.14 -0.04 0.97 0.74 1neiA10 VAL 46 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1neiA10 ARG 47 H 0.00 0.74 -0.11 -0.55 8.46 8.54 1neiA10 ARG 47 HA 0.02 0.03 0.47 -0.75 4.34 4.10 1neiA10 ARG 47 HB2 -0.02 0.14 0.06 -0.04 1.90 2.04 1neiA10 ARG 47 HB3 -0.02 -0.10 -0.03 -0.04 1.80 1.61 1neiA10 ARG 47 HG2 -0.03 -0.04 -0.01 -0.04 1.67 1.56 1neiA10 ARG 47 HG3 -0.04 0.07 -0.01 -0.04 1.67 1.65 1neiA10 ARG 47 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 1neiA10 ARG 47 HD3 -0.10 -0.05 -0.02 -0.04 3.22 3.01 1neiA10 SER 48 H 0.05 0.37 -0.43 -0.55 8.46 7.89 1neiA10 SER 48 HA 0.03 -0.07 0.28 -0.75 4.49 3.98 1neiA10 SER 48 HB2 0.08 0.14 0.28 -0.04 3.95 4.40 1neiA10 SER 48 HB3 0.06 -0.06 -0.02 -0.04 3.93 3.87 1neiA10 TYR 49 H 0.20 0.33 -0.43 -0.55 8.29 7.83 1neiA10 TYR 49 HA 0.03 0.08 0.44 -0.75 4.56 4.35 1neiA10 TYR 49 HB2 0.03 0.08 0.13 -0.04 3.06 3.25 1neiA10 TYR 49 HB3 0.02 0.02 -0.03 -0.04 2.98 2.95 1neiA10 TYR 49 HD2 0.03 0.03 0.01 -0.04 7.15 7.17 1neiA10 TYR 49 HE2 0.02 -0.05 0.03 -0.04 6.85 6.81 1neiA10 ASP 50 H 0.11 0.16 -0.45 -0.55 8.40 7.68 1neiA10 ASP 50 HA 0.10 -0.01 0.40 -0.75 4.63 4.37 1neiA10 ASP 50 HB2 0.05 -0.03 0.23 -0.04 2.71 2.91 1neiA10 ASP 50 HB3 0.04 -0.12 0.15 -0.04 2.70 2.74 1neiA10 THR 51 H 0.04 0.29 -0.02 -0.55 8.28 8.04 1neiA10 THR 51 HA 0.05 0.02 0.52 -0.75 4.39 4.23 1neiA10 THR 51 HB 0.06 -0.28 0.17 -0.04 4.32 4.23 1neiA10 THR 51 HG23 0.03 0.13 -0.04 -0.04 1.22 1.29 1neiA10 GLU 52 H 0.02 -0.07 0.14 -0.55 8.60 8.15 1neiA10 GLU 52 HA -0.01 0.18 0.45 -0.75 4.29 4.15 1neiA10 GLU 52 HB2 0.01 -0.08 0.23 -0.04 2.09 2.21 1neiA10 GLU 52 HB3 0.00 -0.03 0.12 -0.04 1.99 2.03 1neiA10 GLU 52 HG2 0.00 0.07 0.04 -0.04 2.34 2.42 1neiA10 GLU 52 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 1neiA10 ASN 53 H 0.01 -0.01 0.11 -0.55 8.53 8.10 1neiA10 ASN 53 HA 0.01 0.07 0.43 -0.75 4.76 4.52 1neiA10 ASN 53 HB2 0.02 -0.01 0.18 -0.04 2.88 3.03 1neiA10 ASN 53 HB3 0.04 -0.17 0.01 -0.04 2.79 2.63 1neiA10 ASN 53 HD21 0.02 -0.03 0.03 -0.04 7.03 7.00 1neiA10 ASN 53 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1neiA10 GLU 54 H 0.03 0.10 0.11 -0.55 8.60 8.29 1neiA10 GLU 54 HA 0.03 0.29 0.70 -0.75 4.29 4.55 1neiA10 GLU 54 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 1neiA10 GLU 54 HB3 -0.01 0.18 0.04 -0.04 1.99 2.15 1neiA10 GLU 54 HG2 0.03 -0.10 0.07 -0.04 2.34 2.30 1neiA10 GLU 54 HG3 0.04 -0.03 0.13 -0.04 2.34 2.44 1neiA10 HIS 55 H 0.06 0.24 -0.60 -0.55 8.41 7.56 1neiA10 HIS 55 HA 0.02 0.18 0.69 -0.75 4.63 4.76 1neiA10 HIS 55 HB2 0.01 0.09 -0.04 -0.04 3.26 3.29 1neiA10 HIS 55 HB3 0.01 -0.10 -0.11 -0.04 3.20 2.96 1neiA10 HIS 55 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 1neiA10 HIS 55 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.67 1neiA10 ASP 56 H -0.19 0.08 0.06 -0.55 8.40 7.80 1neiA10 ASP 56 HA -0.29 0.20 0.91 -0.75 4.63 4.69 1neiA10 ASP 56 HB2 -0.16 0.11 0.03 -0.04 2.71 2.65 1neiA10 ASP 56 HB3 -0.56 -0.00 0.02 -0.04 2.70 2.12 1neiA10 VAL 57 H -0.04 0.13 0.15 -0.55 8.24 7.92 1neiA10 VAL 57 HA 0.03 0.13 0.62 -0.75 4.13 4.15 1neiA10 VAL 57 HB -0.01 0.06 0.04 -0.04 2.12 2.18 1neiA10 VAL 57 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 1neiA10 VAL 57 HG23 -0.01 -0.02 -0.00 -0.04 0.95 0.88 1neiA10 CYS 58 H 0.17 -0.01 0.12 -0.55 8.50 8.23 1neiA10 CYS 58 HA 0.23 0.09 0.35 -0.75 4.58 4.49 1neiA10 CYS 58 HB2 0.04 0.09 -0.49 -0.04 2.97 2.57 1neiA10 CYS 58 HB3 0.04 -0.01 -0.07 -0.04 2.97 2.89 1neiA10 GLY 59 H 0.11 0.11 0.17 -0.55 8.43 8.27 1neiA10 GLY 59 HA2 0.09 0.08 0.39 -0.51 4.01 4.06 1neiA10 GLY 59 HA3 0.10 0.02 0.35 -0.51 4.01 3.98 1neiA10 TRP 60 H 0.24 -0.11 -0.32 -0.55 7.97 7.23 1neiA10 TRP 60 HA -0.00 -0.01 0.10 -0.75 4.62 3.96 1neiA10 TRP 60 HB2 -0.00 0.34 -0.28 -0.04 3.23 3.25 1neiA10 TRP 60 HB3 -0.00 -0.03 0.10 -0.04 3.23 3.26 1neiA10 TRP 60 HD1 -0.01 -0.18 -0.25 -0.04 7.22 6.74 1neiA10 TRP 60 HE1 -0.01 -0.02 -0.09 -0.04 10.20 10.04 1neiA10 TRP 60 HE3 -0.00 0.02 0.01 -0.04 7.59 7.57 1neiA10 TRP 60 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 1neiA10 TRP 60 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 1neiA10 TRP 60 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12