============================================================================= 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 -2.468 -10.304 -0.656 -99.200 -91.000 TYR 21 0.840 8.954 -2.557 -4.859 -99.200 -91.000 TYR 49 0.840 11.911 6.124 -12.724 -99.200 -91.000 HIS 55 0.900 24.892 -1.107 -10.015 -99.200 -91.000 TRP 60 1.040 18.303 9.028 -3.256 -99.200 -91.000 TRP6 60 1.020 18.841 11.266 -2.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1neiA16 MET 1 H 0.00 0.00 0.03 -0.55 8.47 7.95 1neiA16 MET 1 HA -0.00 -0.02 0.20 -0.75 4.52 3.94 1neiA16 MET 1 HB2 0.00 -0.06 0.08 -0.04 2.15 2.13 1neiA16 MET 1 HB3 -0.00 0.02 -0.05 -0.04 2.03 1.96 1neiA16 MET 1 HG2 -0.00 0.00 0.02 -0.04 2.63 2.62 1neiA16 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1neiA16 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1neiA16 GLY 2 H 0.00 0.14 -0.01 -0.55 8.43 8.02 1neiA16 GLY 2 HA2 -0.00 0.18 0.87 -0.51 4.01 4.55 1neiA16 GLY 2 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 1neiA16 LYS 3 H 0.00 0.18 0.05 -0.55 8.42 8.10 1neiA16 LYS 3 HA 0.01 0.21 0.88 -0.75 4.32 4.66 1neiA16 LYS 3 HB2 0.01 0.02 -0.03 -0.04 1.87 1.82 1neiA16 LYS 3 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.73 1neiA16 LYS 3 HG2 0.01 0.03 -0.06 -0.04 1.46 1.39 1neiA16 LYS 3 HG3 0.01 0.05 -0.05 -0.04 1.46 1.43 1neiA16 LYS 3 HD2 0.00 -0.19 -0.69 -0.04 1.69 0.77 1neiA16 LYS 3 HD3 0.00 0.06 -0.21 -0.04 1.68 1.49 1neiA16 LYS 3 HE2 0.00 0.00 -0.09 -0.04 2.99 2.86 1neiA16 LYS 3 HE3 0.00 0.03 -0.08 -0.04 2.99 2.90 1neiA16 ALA 4 H 0.03 0.17 0.07 -0.55 8.40 8.12 1neiA16 ALA 4 HA 0.05 0.22 0.90 -0.75 4.34 4.75 1neiA16 ALA 4 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 1neiA16 THR 5 H 0.04 0.37 0.07 -0.55 8.28 8.21 1neiA16 THR 5 HA 0.12 0.05 0.73 -0.75 4.39 4.54 1neiA16 THR 5 HB 0.05 -0.01 -0.08 -0.04 4.32 4.24 1neiA16 THR 5 HG23 0.03 0.06 -0.40 -0.04 1.22 0.87 1neiA16 TYR 6 H 0.17 0.24 -0.12 -0.55 8.29 8.03 1neiA16 TYR 6 HA 0.01 0.16 0.87 -0.75 4.56 4.85 1neiA16 TYR 6 HB2 0.02 -0.03 0.22 -0.04 3.06 3.23 1neiA16 TYR 6 HB3 0.02 -0.01 0.01 -0.04 2.98 2.96 1neiA16 TYR 6 HD2 0.01 -0.08 -0.21 -0.04 7.15 6.84 1neiA16 TYR 6 HE2 0.01 -0.03 -0.00 -0.04 6.85 6.79 1neiA16 THR 7 H -0.02 0.24 0.12 -0.55 8.28 8.07 1neiA16 THR 7 HA 0.09 0.23 1.06 -0.75 4.39 5.02 1neiA16 THR 7 HB -0.01 0.01 0.10 -0.04 4.32 4.39 1neiA16 THR 7 HG23 0.03 -0.00 -0.25 -0.04 1.22 0.96 1neiA16 VAL 8 H 0.12 0.58 0.25 -0.55 8.24 8.65 1neiA16 VAL 8 HA 0.08 0.13 0.86 -0.75 4.13 4.44 1neiA16 VAL 8 HB 0.09 0.04 0.19 -0.04 2.12 2.40 1neiA16 VAL 8 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 1neiA16 VAL 8 HG23 0.11 0.01 -0.06 -0.04 0.95 0.97 1neiA16 THR 9 H 0.05 0.23 0.19 -0.55 8.28 8.20 1neiA16 THR 9 HA 0.06 0.13 1.01 -0.75 4.39 4.84 1neiA16 THR 9 HB 0.03 0.01 0.07 -0.04 4.32 4.39 1neiA16 THR 9 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.05 1neiA16 VAL 10 H 0.04 1.02 0.43 -0.55 8.24 9.18 1neiA16 VAL 10 HA 0.01 0.12 1.01 -0.75 4.13 4.52 1neiA16 VAL 10 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1neiA16 VAL 10 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1neiA16 VAL 10 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 1neiA16 THR 11 H 0.00 0.24 0.17 -0.55 8.28 8.14 1neiA16 THR 11 HA -0.00 0.39 1.14 -0.75 4.39 5.16 1neiA16 THR 11 HB -0.00 -0.02 -0.05 -0.04 4.32 4.21 1neiA16 THR 11 HG23 -0.01 0.02 -0.50 -0.04 1.22 0.69 1neiA16 ASN 12 H -0.02 1.02 0.27 -0.55 8.53 9.26 1neiA16 ASN 12 HA -0.01 0.19 0.91 -0.75 4.76 5.09 1neiA16 ASN 12 HB2 -0.02 -0.23 0.22 -0.04 2.88 2.81 1neiA16 ASN 12 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.78 1neiA16 ASN 12 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.94 1neiA16 ASN 12 HD22 -0.00 0.06 -0.04 -0.04 7.74 7.72 1neiA16 ASN 13 H -0.01 0.26 0.20 -0.55 8.53 8.44 1neiA16 ASN 13 HA -0.01 0.18 0.51 -0.75 4.76 4.68 1neiA16 ASN 13 HB2 -0.00 0.01 0.13 -0.04 2.88 2.98 1neiA16 ASN 13 HB3 -0.01 0.05 -0.03 -0.04 2.79 2.77 1neiA16 ASN 13 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 1neiA16 ASN 13 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 1neiA16 SER 14 H -0.01 -0.03 -0.11 -0.55 8.46 7.77 1neiA16 SER 14 HA -0.01 0.22 0.61 -0.75 4.49 4.56 1neiA16 SER 14 HB2 -0.00 0.07 0.07 -0.04 3.95 4.04 1neiA16 SER 14 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.92 1neiA16 ASN 15 H -0.01 -0.13 -0.17 -0.55 8.53 7.67 1neiA16 ASN 15 HA -0.02 0.30 0.87 -0.75 4.76 5.16 1neiA16 ASN 15 HB2 -0.02 -0.08 0.02 -0.04 2.88 2.77 1neiA16 ASN 15 HB3 -0.03 -0.04 -0.03 -0.04 2.79 2.65 1neiA16 ASN 15 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.93 1neiA16 ASN 15 HD22 -0.03 0.05 0.01 -0.04 7.74 7.73 1neiA16 GLY 16 H -0.02 0.00 -0.24 -0.55 8.43 7.62 1neiA16 GLY 16 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 1neiA16 GLY 16 HA3 -0.03 0.05 0.36 -0.51 4.01 3.87 1neiA16 VAL 17 H -0.03 -0.09 -0.22 -0.55 8.24 7.34 1neiA16 VAL 17 HA -0.09 0.19 0.75 -0.75 4.13 4.22 1neiA16 VAL 17 HB -0.04 -0.17 0.09 -0.04 2.12 1.96 1neiA16 VAL 17 HG13 -0.06 0.05 -0.10 -0.04 0.97 0.82 1neiA16 VAL 17 HG23 -0.09 0.05 -0.07 -0.04 0.95 0.80 1neiA16 SER 18 H -0.07 0.25 0.22 -0.55 8.46 8.32 1neiA16 SER 18 HA -0.01 0.09 1.04 -0.75 4.49 4.86 1neiA16 SER 18 HB2 -0.01 -0.00 -0.11 -0.04 3.95 3.79 1neiA16 SER 18 HB3 -0.01 -0.03 -0.05 -0.04 3.93 3.80 1neiA16 VAL 19 H 0.03 0.50 0.17 -0.55 8.24 8.39 1neiA16 VAL 19 HA 0.08 0.07 0.69 -0.75 4.13 4.21 1neiA16 VAL 19 HB 0.04 0.04 -0.02 -0.04 2.12 2.15 1neiA16 VAL 19 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.95 1neiA16 VAL 19 HG23 0.08 -0.00 -0.14 -0.04 0.95 0.85 1neiA16 ASP 20 H 0.12 0.23 0.17 -0.55 8.40 8.38 1neiA16 ASP 20 HA 0.13 0.23 1.20 -0.75 4.63 5.44 1neiA16 ASP 20 HB2 0.05 -0.03 -0.07 -0.04 2.71 2.62 1neiA16 ASP 20 HB3 0.06 0.01 -0.11 -0.04 2.70 2.61 1neiA16 TYR 21 H 0.20 0.61 0.21 -0.55 8.29 8.76 1neiA16 TYR 21 HA 0.03 0.14 0.88 -0.75 4.56 4.85 1neiA16 TYR 21 HB2 0.03 0.06 0.06 -0.04 3.06 3.16 1neiA16 TYR 21 HB3 0.03 -0.02 -0.09 -0.04 2.98 2.86 1neiA16 TYR 21 HD2 0.03 -0.04 -0.41 -0.04 7.15 6.69 1neiA16 TYR 21 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1neiA16 GLU 22 H -0.04 0.19 0.12 -0.55 8.60 8.33 1neiA16 GLU 22 HA 0.07 0.15 0.91 -0.75 4.29 4.67 1neiA16 GLU 22 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 1neiA16 GLU 22 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 1neiA16 GLU 22 HG2 0.04 -0.02 -0.36 -0.04 2.34 1.96 1neiA16 GLU 22 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.16 1neiA16 THR 23 H 0.11 0.88 0.44 -0.55 8.28 9.16 1neiA16 THR 23 HA 0.07 0.11 0.86 -0.75 4.39 4.67 1neiA16 THR 23 HB 0.12 0.02 -0.28 -0.04 4.32 4.15 1neiA16 THR 23 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.20 1neiA16 GLU 24 H 0.05 0.22 0.10 -0.55 8.60 8.44 1neiA16 GLU 24 HA 0.12 -0.05 0.83 -0.75 4.29 4.44 1neiA16 GLU 24 HB2 0.05 0.24 0.23 -0.04 2.09 2.58 1neiA16 GLU 24 HB3 0.06 -0.08 0.22 -0.04 1.99 2.15 1neiA16 GLU 24 HG2 0.03 -0.03 0.26 -0.04 2.34 2.56 1neiA16 GLU 24 HG3 0.03 0.03 0.14 -0.04 2.34 2.49 1neiA16 THR 25 H 0.02 0.34 0.07 -0.55 8.28 8.17 1neiA16 THR 25 HA -0.02 0.20 0.83 -0.75 4.39 4.64 1neiA16 THR 25 HB -0.07 -0.16 -0.20 -0.04 4.32 3.84 1neiA16 THR 25 HG23 -0.00 0.05 -0.21 -0.04 1.22 1.02 1neiA16 PRO 26 HA -0.06 0.21 0.52 -0.51 4.44 4.60 1neiA16 PRO 26 HB2 -0.01 -0.00 0.18 -0.04 2.28 2.40 1neiA16 PRO 26 HB3 0.01 0.11 0.08 -0.04 2.02 2.18 1neiA16 PRO 26 HG2 -0.01 -0.04 0.16 -0.04 2.03 2.10 1neiA16 PRO 26 HG3 0.00 0.14 0.08 -0.04 2.03 2.22 1neiA16 PRO 26 HD2 -0.02 0.02 0.19 -0.04 3.68 3.82 1neiA16 PRO 26 HD3 -0.00 0.30 0.09 -0.04 3.65 4.00 1neiA16 MET 27 H -0.03 0.18 0.15 -0.55 8.47 8.22 1neiA16 MET 27 HA -0.05 0.20 0.52 -0.75 4.52 4.44 1neiA16 MET 27 HB2 -0.02 -0.00 0.09 -0.04 2.15 2.18 1neiA16 MET 27 HB3 -0.02 0.04 0.05 -0.04 2.03 2.06 1neiA16 MET 27 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.56 1neiA16 MET 27 HG3 -0.01 0.04 0.06 -0.04 2.56 2.60 1neiA16 MET 27 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1neiA16 THR 28 H -0.04 0.09 -0.20 -0.55 8.28 7.58 1neiA16 THR 28 HA -0.03 0.03 0.35 -0.75 4.39 3.98 1neiA16 THR 28 HB -0.04 0.09 -0.15 -0.04 4.32 4.18 1neiA16 THR 28 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 1neiA16 LEU 29 H -0.12 0.23 -0.87 -0.55 8.37 7.06 1neiA16 LEU 29 HA -0.11 0.01 0.23 -0.75 4.35 3.74 1neiA16 LEU 29 HB2 -0.23 0.23 0.05 -0.04 1.64 1.66 1neiA16 LEU 29 HB3 -0.19 -0.03 -0.02 -0.04 1.64 1.35 1neiA16 LEU 29 HG -0.34 -0.02 0.02 -0.04 1.64 1.27 1neiA16 LEU 29 HD13 -1.38 -0.02 0.11 -0.04 0.93 -0.40 1neiA16 LEU 29 HD23 -0.20 -0.03 -0.00 -0.04 0.89 0.62 1neiA16 LEU 30 H -0.06 0.54 -0.36 -0.55 8.37 7.94 1neiA16 LEU 30 HA -0.03 0.09 0.55 -0.75 4.35 4.20 1neiA16 LEU 30 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 1neiA16 LEU 30 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.60 1neiA16 LEU 30 HG -0.05 0.05 0.12 -0.04 1.64 1.72 1neiA16 LEU 30 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 1neiA16 LEU 30 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.68 1neiA16 VAL 31 H -0.03 0.10 -0.17 -0.55 8.24 7.59 1neiA16 VAL 31 HA -0.02 0.07 0.42 -0.75 4.13 3.85 1neiA16 VAL 31 HB -0.02 0.20 0.23 -0.04 2.12 2.48 1neiA16 VAL 31 HG13 -0.01 -0.05 0.01 -0.04 0.97 0.88 1neiA16 VAL 31 HG23 -0.02 0.02 0.03 -0.04 0.95 0.93 1neiA16 PRO 32 HA -0.01 0.18 0.60 -0.51 4.44 4.70 1neiA16 PRO 32 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1neiA16 PRO 32 HB3 -0.01 0.11 0.13 -0.04 2.02 2.22 1neiA16 PRO 32 HG2 -0.01 0.01 0.13 -0.04 2.03 2.13 1neiA16 PRO 32 HG3 -0.01 0.11 0.12 -0.04 2.03 2.22 1neiA16 PRO 32 HD2 -0.01 0.00 0.27 -0.04 3.68 3.90 1neiA16 PRO 32 HD3 -0.01 0.25 0.27 -0.04 3.65 4.12 1neiA16 GLU 33 H -0.01 0.20 0.05 -0.55 8.60 8.29 1neiA16 GLU 33 HA -0.01 0.11 0.38 -0.75 4.29 4.01 1neiA16 GLU 33 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.05 1neiA16 GLU 33 HB3 -0.01 0.06 0.06 -0.04 1.99 2.07 1neiA16 GLU 33 HG2 -0.01 0.01 0.07 -0.04 2.34 2.36 1neiA16 GLU 33 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.38 1neiA16 VAL 34 H -0.01 0.05 -0.51 -0.55 8.24 7.22 1neiA16 VAL 34 HA -0.01 0.13 0.53 -0.75 4.13 4.02 1neiA16 VAL 34 HB -0.02 0.18 0.03 -0.04 2.12 2.27 1neiA16 VAL 34 HG13 -0.02 -0.00 -0.26 -0.04 0.97 0.65 1neiA16 VAL 34 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.83 1neiA16 ALA 35 H -0.02 0.56 -0.12 -0.55 8.40 8.28 1neiA16 ALA 35 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1neiA16 ALA 35 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 1neiA16 ALA 36 H -0.01 1.11 0.04 -0.55 8.40 8.99 1neiA16 ALA 36 HA -0.01 0.01 0.40 -0.75 4.34 3.98 1neiA16 ALA 36 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1neiA16 GLU 37 H -0.01 0.38 -0.41 -0.55 8.60 8.01 1neiA16 GLU 37 HA -0.01 0.01 0.37 -0.75 4.29 3.90 1neiA16 GLU 37 HB2 -0.01 0.21 0.25 -0.04 2.09 2.51 1neiA16 GLU 37 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.88 1neiA16 GLU 37 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 1neiA16 GLU 37 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.29 1neiA16 VAL 38 H -0.02 0.46 -0.44 -0.55 8.24 7.69 1neiA16 VAL 38 HA -0.04 0.02 0.48 -0.75 4.13 3.84 1neiA16 VAL 38 HB -0.01 0.13 0.25 -0.04 2.12 2.45 1neiA16 VAL 38 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 1neiA16 VAL 38 HG23 0.02 -0.04 -0.06 -0.04 0.95 0.82 1neiA16 ILE 39 H -0.02 0.92 0.11 -0.55 8.25 8.70 1neiA16 ILE 39 HA -0.03 0.01 0.41 -0.75 4.18 3.82 1neiA16 ILE 39 HB -0.02 0.06 0.16 -0.04 1.89 2.06 1neiA16 ILE 39 HG12 -0.01 0.12 0.10 -0.04 1.49 1.66 1neiA16 ILE 39 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.11 1neiA16 ILE 39 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.78 1neiA16 ILE 39 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83 1neiA16 LYS 40 H -0.03 0.84 -0.14 -0.55 8.42 8.54 1neiA16 LYS 40 HA -0.02 0.01 0.50 -0.75 4.32 4.04 1neiA16 LYS 40 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.81 1neiA16 LYS 40 HB3 -0.02 0.26 0.12 -0.04 1.79 2.11 1neiA16 LYS 40 HG2 -0.01 -0.10 -0.23 -0.04 1.46 1.08 1neiA16 LYS 40 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.32 1neiA16 LYS 40 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 1neiA16 LYS 40 HD3 -0.03 0.22 -0.06 -0.04 1.68 1.77 1neiA16 LYS 40 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 1neiA16 LYS 40 HE3 -0.01 -0.03 -0.19 -0.04 2.99 2.73 1neiA16 ASP 41 H -0.07 0.63 -0.26 -0.55 8.40 8.16 1neiA16 ASP 41 HA -0.08 -0.03 0.35 -0.75 4.63 4.12 1neiA16 ASP 41 HB2 -0.06 0.01 0.16 -0.04 2.71 2.78 1neiA16 ASP 41 HB3 -0.14 0.04 0.33 -0.04 2.70 2.88 1neiA16 LEU 42 H -0.19 0.75 -0.21 -0.55 8.37 8.18 1neiA16 LEU 42 HA -0.47 0.03 0.36 -0.75 4.35 3.52 1neiA16 LEU 42 HB2 -0.10 0.12 0.15 -0.04 1.64 1.77 1neiA16 LEU 42 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 1neiA16 LEU 42 HG -0.36 -0.07 -0.05 -0.04 1.64 1.12 1neiA16 LEU 42 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.76 1neiA16 LEU 42 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.84 1neiA16 VAL 43 H -0.07 0.57 -0.12 -0.55 8.24 8.06 1neiA16 VAL 43 HA -0.01 -0.00 0.41 -0.75 4.13 3.77 1neiA16 VAL 43 HB -0.02 0.17 0.25 -0.04 2.12 2.48 1neiA16 VAL 43 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 1neiA16 VAL 43 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.91 1neiA16 ASN 44 H -0.03 1.19 -0.05 -0.55 8.53 9.09 1neiA16 ASN 44 HA 0.05 -0.09 0.32 -0.75 4.76 4.28 1neiA16 ASN 44 HB2 -0.02 0.17 0.15 -0.04 2.88 3.14 1neiA16 ASN 44 HB3 0.03 -0.02 -0.11 -0.04 2.79 2.65 1neiA16 ASN 44 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.84 1neiA16 ASN 44 HD22 0.04 0.08 -0.11 -0.04 7.74 7.71 1neiA16 THR 45 H -0.05 0.51 -0.47 -0.55 8.28 7.72 1neiA16 THR 45 HA 0.10 0.00 0.52 -0.75 4.39 4.26 1neiA16 THR 45 HB -0.10 0.15 0.20 -0.04 4.32 4.53 1neiA16 THR 45 HG23 0.33 -0.04 -0.04 -0.04 1.22 1.43 1neiA16 VAL 46 H 0.02 0.56 -0.05 -0.55 8.24 8.21 1neiA16 VAL 46 HA 0.07 0.04 0.38 -0.75 4.13 3.87 1neiA16 VAL 46 HB 0.01 0.08 0.23 -0.04 2.12 2.39 1neiA16 VAL 46 HG13 0.00 -0.04 -0.11 -0.04 0.97 0.79 1neiA16 VAL 46 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1neiA16 ARG 47 H 0.06 0.73 -0.08 -0.55 8.46 8.60 1neiA16 ARG 47 HA 0.03 0.04 0.47 -0.75 4.34 4.13 1neiA16 ARG 47 HB2 0.11 0.06 0.06 -0.04 1.90 2.09 1neiA16 ARG 47 HB3 0.10 -0.06 0.02 -0.04 1.80 1.83 1neiA16 ARG 47 HG2 0.04 -0.05 -0.02 -0.04 1.67 1.60 1neiA16 ARG 47 HG3 0.05 0.09 -0.03 -0.04 1.67 1.74 1neiA16 ARG 47 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.25 1neiA16 ARG 47 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.21 1neiA16 SER 48 H 0.10 0.31 -0.48 -0.55 8.46 7.85 1neiA16 SER 48 HA 0.12 -0.11 0.32 -0.75 4.49 4.06 1neiA16 SER 48 HB2 0.12 0.18 0.28 -0.04 3.95 4.49 1neiA16 SER 48 HB3 0.10 0.13 0.07 -0.04 3.93 4.19 1neiA16 TYR 49 H 0.17 0.32 -0.47 -0.55 8.29 7.75 1neiA16 TYR 49 HA -0.04 0.06 0.41 -0.75 4.56 4.23 1neiA16 TYR 49 HB2 -0.00 0.07 0.13 -0.04 3.06 3.22 1neiA16 TYR 49 HB3 -0.03 0.02 -0.01 -0.04 2.98 2.92 1neiA16 TYR 49 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.10 1neiA16 TYR 49 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 1neiA16 ASP 50 H 0.04 0.16 -0.27 -0.55 8.40 7.77 1neiA16 ASP 50 HA -0.01 -0.06 0.32 -0.75 4.63 4.12 1neiA16 ASP 50 HB2 -0.18 0.12 0.15 -0.04 2.71 2.76 1neiA16 ASP 50 HB3 -0.12 -0.11 0.03 -0.04 2.70 2.46 1neiA16 THR 51 H -0.35 0.20 -0.35 -0.55 8.28 7.24 1neiA16 THR 51 HA -0.32 0.04 0.67 -0.75 4.39 4.03 1neiA16 THR 51 HB -1.21 -0.09 0.02 -0.04 4.32 3.00 1neiA16 THR 51 HG23 -1.09 0.08 -0.02 -0.04 1.22 0.15 1neiA16 GLU 52 H -0.18 -0.02 0.12 -0.55 8.60 7.97 1neiA16 GLU 52 HA -0.11 0.04 0.39 -0.75 4.29 3.86 1neiA16 GLU 52 HB2 -0.05 0.05 0.06 -0.04 2.09 2.11 1neiA16 GLU 52 HB3 -0.06 -0.03 0.13 -0.04 1.99 1.99 1neiA16 GLU 52 HG2 -0.05 -0.06 0.07 -0.04 2.34 2.25 1neiA16 GLU 52 HG3 0.01 0.04 -0.08 -0.04 2.34 2.27 1neiA16 ASN 53 H -0.13 0.02 0.19 -0.55 8.53 8.06 1neiA16 ASN 53 HA -0.16 0.14 0.42 -0.75 4.76 4.41 1neiA16 ASN 53 HB2 -0.15 0.05 0.03 -0.04 2.88 2.78 1neiA16 ASN 53 HB3 -0.22 0.02 0.15 -0.04 2.79 2.70 1neiA16 ASN 53 HD21 -0.13 0.05 0.11 -0.04 7.03 7.02 1neiA16 ASN 53 HD22 -0.07 -0.03 0.07 -0.04 7.74 7.65 1neiA16 GLU 54 H -0.04 0.17 0.16 -0.55 8.60 8.33 1neiA16 GLU 54 HA -0.01 0.18 0.91 -0.75 4.29 4.62 1neiA16 GLU 54 HB2 0.10 -0.16 0.11 -0.04 2.09 2.11 1neiA16 GLU 54 HB3 0.10 0.08 -0.07 -0.04 1.99 2.06 1neiA16 GLU 54 HG2 0.07 0.03 -0.02 -0.04 2.34 2.38 1neiA16 GLU 54 HG3 0.09 0.03 -0.45 -0.04 2.34 1.97 1neiA16 HIS 55 H 0.15 0.09 0.10 -0.55 8.41 8.20 1neiA16 HIS 55 HA 0.01 0.13 0.54 -0.75 4.63 4.55 1neiA16 HIS 55 HB2 0.02 -0.02 0.22 -0.04 3.26 3.44 1neiA16 HIS 55 HB3 0.01 0.00 0.10 -0.04 3.20 3.27 1neiA16 HIS 55 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 1neiA16 HIS 55 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1neiA16 ASP 56 H 0.15 0.07 0.12 -0.55 8.40 8.18 1neiA16 ASP 56 HA 0.08 0.20 0.79 -0.75 4.63 4.94 1neiA16 ASP 56 HB2 0.05 0.07 0.00 -0.04 2.71 2.79 1neiA16 ASP 56 HB3 0.06 -0.01 0.03 -0.04 2.70 2.73 1neiA16 VAL 57 H 0.07 0.12 0.11 -0.55 8.24 7.99 1neiA16 VAL 57 HA 0.11 0.08 0.48 -0.75 4.13 4.05 1neiA16 VAL 57 HB 0.10 0.04 0.07 -0.04 2.12 2.28 1neiA16 VAL 57 HG13 0.08 -0.02 0.06 -0.04 0.97 1.05 1neiA16 VAL 57 HG23 0.10 0.01 -0.12 -0.04 0.95 0.89 1neiA16 CYS 58 H 0.09 0.20 0.06 -0.55 8.50 8.30 1neiA16 CYS 58 HA -0.01 0.03 0.40 -0.75 4.58 4.24 1neiA16 CYS 58 HB2 0.01 0.10 -0.44 -0.04 2.97 2.60 1neiA16 CYS 58 HB3 -0.01 -0.02 -0.02 -0.04 2.97 2.88 1neiA16 GLY 59 H -0.10 0.21 -0.03 -0.55 8.43 7.96 1neiA16 GLY 59 HA2 -0.36 0.00 0.35 -0.51 4.01 3.49 1neiA16 GLY 59 HA3 -0.65 0.20 0.86 -0.51 4.01 3.92 1neiA16 TRP 60 H -0.05 0.12 -0.25 -0.55 7.97 7.24 1neiA16 TRP 60 HA 0.01 0.24 0.66 -0.75 4.62 4.78 1neiA16 TRP 60 HB2 0.02 0.08 -0.10 -0.04 3.23 3.18 1neiA16 TRP 60 HB3 0.01 0.03 -0.07 -0.04 3.23 3.17 1neiA16 TRP 60 HD1 0.01 0.01 -0.04 -0.04 7.22 7.16 1neiA16 TRP 60 HE1 0.01 0.04 -0.02 -0.04 10.20 10.19 1neiA16 TRP 60 HE3 0.01 0.01 -0.08 -0.04 7.59 7.48 1neiA16 TRP 60 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 1neiA16 TRP 60 HZ3 0.01 -0.01 -0.04 -0.04 7.13 7.04 1neiA16 TRP 60 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.12