============================================================================= 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 -2.490 -10.990 -0.665 -99.200 -91.000 TYR 21 0.840 9.188 -3.313 -5.554 -99.200 -91.000 TYR 49 0.840 11.509 5.559 -12.971 -99.200 -91.000 HIS 55 0.900 13.920 13.777 -11.381 -99.200 -91.000 TRP 60 1.040 13.051 16.131 -0.937 -99.200 -91.000 TRP6 60 1.020 12.022 18.015 0.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1neiA11 MET 1 H -0.00 0.00 0.03 -0.55 8.47 7.94 1neiA11 MET 1 HA -0.01 -0.02 0.20 -0.75 4.52 3.95 1neiA11 MET 1 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.12 1neiA11 MET 1 HB3 -0.00 0.03 -0.04 -0.04 2.03 1.97 1neiA11 MET 1 HG2 -0.00 0.01 -0.02 -0.04 2.63 2.58 1neiA11 MET 1 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.54 1neiA11 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1neiA11 GLY 2 H -0.00 0.06 -0.08 -0.55 8.43 7.86 1neiA11 GLY 2 HA2 -0.01 0.10 0.49 -0.51 4.01 4.09 1neiA11 GLY 2 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 1neiA11 LYS 3 H -0.01 0.14 0.09 -0.55 8.42 8.09 1neiA11 LYS 3 HA 0.01 0.23 0.87 -0.75 4.32 4.67 1neiA11 LYS 3 HB2 0.00 0.00 0.01 -0.04 1.87 1.84 1neiA11 LYS 3 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 1neiA11 LYS 3 HG2 0.00 0.03 -0.05 -0.04 1.46 1.41 1neiA11 LYS 3 HG3 0.01 0.05 0.00 -0.04 1.46 1.48 1neiA11 LYS 3 HD2 0.00 0.35 -0.74 -0.04 1.69 1.26 1neiA11 LYS 3 HD3 -0.00 -0.23 -0.30 -0.04 1.68 1.10 1neiA11 LYS 3 HE2 -0.00 -0.05 -0.06 -0.04 2.99 2.84 1neiA11 LYS 3 HE3 0.00 0.07 -0.05 -0.04 2.99 2.96 1neiA11 ALA 4 H 0.02 0.17 0.07 -0.55 8.40 8.12 1neiA11 ALA 4 HA 0.04 0.23 0.91 -0.75 4.34 4.77 1neiA11 ALA 4 HB3 0.04 0.01 0.07 -0.04 1.41 1.50 1neiA11 THR 5 H 0.03 0.38 0.07 -0.55 8.28 8.21 1neiA11 THR 5 HA 0.12 0.07 0.67 -0.75 4.39 4.50 1neiA11 THR 5 HB 0.05 0.01 -0.08 -0.04 4.32 4.25 1neiA11 THR 5 HG23 0.03 0.05 -0.34 -0.04 1.22 0.92 1neiA11 TYR 6 H 0.17 0.29 0.06 -0.55 8.29 8.26 1neiA11 TYR 6 HA 0.01 0.16 0.88 -0.75 4.56 4.85 1neiA11 TYR 6 HB2 0.01 0.01 0.18 -0.04 3.06 3.22 1neiA11 TYR 6 HB3 0.01 0.01 -0.03 -0.04 2.98 2.94 1neiA11 TYR 6 HD2 0.01 -0.09 -0.24 -0.04 7.15 6.79 1neiA11 TYR 6 HE2 0.00 -0.03 -0.01 -0.04 6.85 6.77 1neiA11 THR 7 H -0.01 0.23 0.13 -0.55 8.28 8.08 1neiA11 THR 7 HA 0.07 0.18 1.02 -0.75 4.39 4.91 1neiA11 THR 7 HB -0.00 0.02 0.09 -0.04 4.32 4.39 1neiA11 THR 7 HG23 0.01 0.00 -0.16 -0.04 1.22 1.04 1neiA11 VAL 8 H 0.09 0.56 0.27 -0.55 8.24 8.60 1neiA11 VAL 8 HA 0.06 0.16 0.97 -0.75 4.13 4.57 1neiA11 VAL 8 HB 0.08 0.06 0.17 -0.04 2.12 2.39 1neiA11 VAL 8 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 1neiA11 VAL 8 HG23 0.09 0.02 -0.10 -0.04 0.95 0.92 1neiA11 THR 9 H 0.03 0.24 0.18 -0.55 8.28 8.18 1neiA11 THR 9 HA 0.04 0.22 1.15 -0.75 4.39 5.05 1neiA11 THR 9 HB 0.01 0.01 0.07 -0.04 4.32 4.36 1neiA11 THR 9 HG23 0.01 0.02 -0.19 -0.04 1.22 1.01 1neiA11 VAL 10 H 0.01 1.13 0.41 -0.55 8.24 9.24 1neiA11 VAL 10 HA -0.01 0.13 1.02 -0.75 4.13 4.52 1neiA11 VAL 10 HB -0.03 0.04 0.07 -0.04 2.12 2.17 1neiA11 VAL 10 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 1neiA11 VAL 10 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.75 1neiA11 THR 11 H -0.01 0.24 0.18 -0.55 8.28 8.13 1neiA11 THR 11 HA -0.03 0.28 1.07 -0.75 4.39 4.96 1neiA11 THR 11 HB -0.02 -0.03 -0.02 -0.04 4.32 4.21 1neiA11 THR 11 HG23 -0.02 -0.03 -0.47 -0.04 1.22 0.65 1neiA11 ASN 12 H -0.03 0.76 0.21 -0.55 8.53 8.92 1neiA11 ASN 12 HA -0.03 0.19 0.91 -0.75 4.76 5.09 1neiA11 ASN 12 HB2 -0.03 -0.14 0.12 -0.04 2.88 2.78 1neiA11 ASN 12 HB3 -0.03 0.11 0.05 -0.04 2.79 2.87 1neiA11 ASN 12 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 1neiA11 ASN 12 HD22 -0.03 0.13 -0.02 -0.04 7.74 7.77 1neiA11 ASN 13 H -0.02 0.33 0.12 -0.55 8.53 8.41 1neiA11 ASN 13 HA -0.02 0.10 0.30 -0.75 4.76 4.39 1neiA11 ASN 13 HB2 -0.01 0.00 0.13 -0.04 2.88 2.96 1neiA11 ASN 13 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.75 1neiA11 ASN 13 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 1neiA11 ASN 13 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1neiA11 SER 14 H -0.03 -0.05 -0.60 -0.55 8.46 7.24 1neiA11 SER 14 HA -0.02 0.16 0.49 -0.75 4.49 4.36 1neiA11 SER 14 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.86 1neiA11 SER 14 HB3 -0.04 0.03 -0.05 -0.04 3.93 3.82 1neiA11 ASN 15 H -0.03 0.20 -0.06 -0.55 8.53 8.10 1neiA11 ASN 15 HA -0.01 0.27 0.90 -0.75 4.76 5.16 1neiA11 ASN 15 HB2 -0.03 -0.06 0.02 -0.04 2.88 2.77 1neiA11 ASN 15 HB3 -0.02 -0.10 0.05 -0.04 2.79 2.68 1neiA11 ASN 15 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1neiA11 ASN 15 HD22 0.02 0.05 0.00 -0.04 7.74 7.78 1neiA11 GLY 16 H -0.02 0.28 -0.03 -0.55 8.43 8.12 1neiA11 GLY 16 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.62 1neiA11 GLY 16 HA3 -0.01 0.06 0.30 -0.51 4.01 3.86 1neiA11 VAL 17 H -0.03 -0.02 -0.54 -0.55 8.24 7.10 1neiA11 VAL 17 HA -0.05 0.17 0.72 -0.75 4.13 4.20 1neiA11 VAL 17 HB -0.04 -0.13 0.04 -0.04 2.12 1.95 1neiA11 VAL 17 HG13 -0.16 0.01 -0.05 -0.04 0.97 0.74 1neiA11 VAL 17 HG23 -0.00 0.07 -0.04 -0.04 0.95 0.93 1neiA11 SER 18 H -0.09 0.23 0.21 -0.55 8.46 8.26 1neiA11 SER 18 HA -0.04 0.12 1.05 -0.75 4.49 4.87 1neiA11 SER 18 HB2 -0.03 -0.01 -0.12 -0.04 3.95 3.75 1neiA11 SER 18 HB3 -0.03 -0.01 -0.09 -0.04 3.93 3.76 1neiA11 VAL 19 H -0.02 0.38 0.12 -0.55 8.24 8.17 1neiA11 VAL 19 HA -0.00 0.08 0.71 -0.75 4.13 4.16 1neiA11 VAL 19 HB -0.03 0.08 0.03 -0.04 2.12 2.16 1neiA11 VAL 19 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.84 1neiA11 VAL 19 HG23 -0.07 -0.00 -0.15 -0.04 0.95 0.69 1neiA11 ASP 20 H 0.07 0.25 0.18 -0.55 8.40 8.35 1neiA11 ASP 20 HA 0.09 0.26 1.27 -0.75 4.63 5.50 1neiA11 ASP 20 HB2 0.03 -0.01 -0.11 -0.04 2.71 2.58 1neiA11 ASP 20 HB3 0.04 0.01 -0.06 -0.04 2.70 2.65 1neiA11 TYR 21 H 0.17 0.78 0.34 -0.55 8.29 9.03 1neiA11 TYR 21 HA 0.00 0.13 0.87 -0.75 4.56 4.80 1neiA11 TYR 21 HB2 0.00 0.01 -0.00 -0.04 3.06 3.04 1neiA11 TYR 21 HB3 0.01 -0.02 -0.10 -0.04 2.98 2.83 1neiA11 TYR 21 HD2 0.00 -0.02 -0.34 -0.04 7.15 6.75 1neiA11 TYR 21 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1neiA11 GLU 22 H -0.07 0.19 0.13 -0.55 8.60 8.30 1neiA11 GLU 22 HA 0.06 0.18 0.93 -0.75 4.29 4.70 1neiA11 GLU 22 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.07 1neiA11 GLU 22 HB3 -0.03 0.01 0.17 -0.04 1.99 2.10 1neiA11 GLU 22 HG2 0.02 -0.02 -0.34 -0.04 2.34 1.96 1neiA11 GLU 22 HG3 0.02 0.01 -0.12 -0.04 2.34 2.22 1neiA11 THR 23 H 0.09 0.58 0.35 -0.55 8.28 8.76 1neiA11 THR 23 HA 0.06 0.12 0.85 -0.75 4.39 4.66 1neiA11 THR 23 HB 0.11 0.03 -0.29 -0.04 4.32 4.13 1neiA11 THR 23 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 1neiA11 GLU 24 H 0.04 0.21 0.10 -0.55 8.60 8.41 1neiA11 GLU 24 HA 0.10 -0.00 0.81 -0.75 4.29 4.44 1neiA11 GLU 24 HB2 0.05 -0.00 0.19 -0.04 2.09 2.29 1neiA11 GLU 24 HB3 0.03 -0.02 0.24 -0.04 1.99 2.20 1neiA11 GLU 24 HG2 0.05 -0.05 -0.21 -0.04 2.34 2.09 1neiA11 GLU 24 HG3 0.04 0.23 0.16 -0.04 2.34 2.73 1neiA11 THR 25 H 0.01 0.33 0.07 -0.55 8.28 8.14 1neiA11 THR 25 HA -0.03 0.18 0.82 -0.75 4.39 4.62 1neiA11 THR 25 HB -0.07 -0.15 -0.20 -0.04 4.32 3.86 1neiA11 THR 25 HG23 -0.01 0.07 -0.36 -0.04 1.22 0.88 1neiA11 PRO 26 HA -0.08 0.21 0.52 -0.51 4.44 4.57 1neiA11 PRO 26 HB2 -0.02 0.00 0.17 -0.04 2.28 2.40 1neiA11 PRO 26 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 1neiA11 PRO 26 HG2 -0.01 -0.04 0.16 -0.04 2.03 2.09 1neiA11 PRO 26 HG3 -0.00 0.14 0.07 -0.04 2.03 2.20 1neiA11 PRO 26 HD2 -0.03 0.02 0.18 -0.04 3.68 3.81 1neiA11 PRO 26 HD3 -0.01 0.30 0.05 -0.04 3.65 3.95 1neiA11 MET 27 H -0.03 0.19 0.15 -0.55 8.47 8.22 1neiA11 MET 27 HA -0.05 0.19 0.53 -0.75 4.52 4.43 1neiA11 MET 27 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 1neiA11 MET 27 HB3 -0.02 0.04 0.06 -0.04 2.03 2.07 1neiA11 MET 27 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.57 1neiA11 MET 27 HG3 -0.01 0.03 0.07 -0.04 2.56 2.61 1neiA11 MET 27 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.06 1neiA11 THR 28 H -0.05 0.10 -0.21 -0.55 8.28 7.57 1neiA11 THR 28 HA -0.03 0.02 0.32 -0.75 4.39 3.95 1neiA11 THR 28 HB -0.04 0.10 -0.14 -0.04 4.32 4.19 1neiA11 THR 28 HG23 -0.02 0.01 0.02 -0.04 1.22 1.20 1neiA11 LEU 29 H -0.12 0.23 -1.04 -0.55 8.37 6.89 1neiA11 LEU 29 HA -0.10 0.04 0.30 -0.75 4.35 3.84 1neiA11 LEU 29 HB2 -0.21 0.18 0.08 -0.04 1.64 1.65 1neiA11 LEU 29 HB3 -0.17 -0.03 -0.01 -0.04 1.64 1.38 1neiA11 LEU 29 HG -0.31 -0.05 -0.04 -0.04 1.64 1.21 1neiA11 LEU 29 HD13 -1.18 -0.02 0.14 -0.04 0.93 -0.18 1neiA11 LEU 29 HD23 -0.21 -0.03 -0.01 -0.04 0.89 0.60 1neiA11 LEU 30 H -0.06 0.51 -0.11 -0.55 8.37 8.17 1neiA11 LEU 30 HA -0.03 0.11 0.54 -0.75 4.35 4.21 1neiA11 LEU 30 HB2 -0.03 0.00 0.05 -0.04 1.64 1.62 1neiA11 LEU 30 HB3 -0.02 -0.03 0.09 -0.04 1.64 1.64 1neiA11 LEU 30 HG -0.04 0.02 0.14 -0.04 1.64 1.71 1neiA11 LEU 30 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1neiA11 LEU 30 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 1neiA11 VAL 31 H -0.04 0.10 -0.38 -0.55 8.24 7.37 1neiA11 VAL 31 HA -0.02 0.10 0.43 -0.75 4.13 3.88 1neiA11 VAL 31 HB -0.03 0.24 0.20 -0.04 2.12 2.49 1neiA11 VAL 31 HG13 -0.01 -0.04 0.00 -0.04 0.97 0.87 1neiA11 VAL 31 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.88 1neiA11 PRO 32 HA -0.01 0.19 0.57 -0.51 4.44 4.67 1neiA11 PRO 32 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1neiA11 PRO 32 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 1neiA11 PRO 32 HG2 -0.01 0.01 0.13 -0.04 2.03 2.12 1neiA11 PRO 32 HG3 -0.01 0.11 0.12 -0.04 2.03 2.22 1neiA11 PRO 32 HD2 -0.01 -0.00 0.26 -0.04 3.68 3.89 1neiA11 PRO 32 HD3 -0.01 0.27 0.28 -0.04 3.65 4.14 1neiA11 GLU 33 H -0.01 0.19 0.05 -0.55 8.60 8.28 1neiA11 GLU 33 HA -0.01 0.11 0.39 -0.75 4.29 4.03 1neiA11 GLU 33 HB2 -0.01 -0.00 0.02 -0.04 2.09 2.06 1neiA11 GLU 33 HB3 -0.01 0.06 0.05 -0.04 1.99 2.06 1neiA11 GLU 33 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 1neiA11 GLU 33 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 1neiA11 VAL 34 H -0.02 0.05 -0.37 -0.55 8.24 7.36 1neiA11 VAL 34 HA -0.01 0.09 0.45 -0.75 4.13 3.91 1neiA11 VAL 34 HB -0.02 0.27 0.08 -0.04 2.12 2.41 1neiA11 VAL 34 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.73 1neiA11 VAL 34 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 1neiA11 ALA 35 H -0.02 0.48 -0.22 -0.55 8.40 8.09 1neiA11 ALA 35 HA -0.02 0.02 0.42 -0.75 4.34 4.00 1neiA11 ALA 35 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 1neiA11 ALA 36 H -0.01 1.10 -0.02 -0.55 8.40 8.91 1neiA11 ALA 36 HA -0.01 0.00 0.41 -0.75 4.34 3.98 1neiA11 ALA 36 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1neiA11 GLU 37 H -0.02 0.52 -0.27 -0.55 8.60 8.29 1neiA11 GLU 37 HA -0.02 0.00 0.37 -0.75 4.29 3.89 1neiA11 GLU 37 HB2 -0.01 0.15 0.23 -0.04 2.09 2.41 1neiA11 GLU 37 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.88 1neiA11 GLU 37 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1neiA11 GLU 37 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1neiA11 VAL 38 H -0.02 0.49 -0.43 -0.55 8.24 7.73 1neiA11 VAL 38 HA -0.05 0.02 0.47 -0.75 4.13 3.82 1neiA11 VAL 38 HB -0.02 0.16 0.25 -0.04 2.12 2.47 1neiA11 VAL 38 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 1neiA11 VAL 38 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 1neiA11 ILE 39 H -0.03 0.93 0.11 -0.55 8.25 8.71 1neiA11 ILE 39 HA -0.04 0.00 0.41 -0.75 4.18 3.80 1neiA11 ILE 39 HB -0.02 0.07 0.17 -0.04 1.89 2.07 1neiA11 ILE 39 HG12 -0.02 0.24 0.09 -0.04 1.49 1.76 1neiA11 ILE 39 HG13 -0.01 -0.04 0.00 -0.04 1.21 1.12 1neiA11 ILE 39 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1neiA11 ILE 39 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 1neiA11 LYS 40 H -0.03 0.85 -0.13 -0.55 8.42 8.55 1neiA11 LYS 40 HA -0.03 0.01 0.49 -0.75 4.32 4.03 1neiA11 LYS 40 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.82 1neiA11 LYS 40 HB3 -0.02 0.26 0.12 -0.04 1.79 2.11 1neiA11 LYS 40 HG2 -0.02 -0.09 -0.21 -0.04 1.46 1.09 1neiA11 LYS 40 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1neiA11 LYS 40 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1neiA11 LYS 40 HD3 -0.03 0.23 -0.05 -0.04 1.68 1.79 1neiA11 LYS 40 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1neiA11 LYS 40 HE3 -0.02 -0.03 -0.17 -0.04 2.99 2.73 1neiA11 ASP 41 H -0.07 0.62 -0.27 -0.55 8.40 8.13 1neiA11 ASP 41 HA -0.09 -0.03 0.37 -0.75 4.63 4.12 1neiA11 ASP 41 HB2 -0.08 0.01 0.16 -0.04 2.71 2.76 1neiA11 ASP 41 HB3 -0.13 0.04 0.32 -0.04 2.70 2.89 1neiA11 LEU 42 H -0.14 0.83 -0.16 -0.55 8.37 8.35 1neiA11 LEU 42 HA -0.33 0.02 0.36 -0.75 4.35 3.65 1neiA11 LEU 42 HB2 -0.09 0.14 0.15 -0.04 1.64 1.80 1neiA11 LEU 42 HB3 -0.08 -0.05 -0.05 -0.04 1.64 1.43 1neiA11 LEU 42 HG -0.21 -0.04 -0.06 -0.04 1.64 1.29 1neiA11 LEU 42 HD13 -0.03 0.03 -0.16 -0.04 0.93 0.74 1neiA11 LEU 42 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 1neiA11 VAL 43 H -0.07 0.58 -0.16 -0.55 8.24 8.04 1neiA11 VAL 43 HA -0.04 -0.00 0.41 -0.75 4.13 3.74 1neiA11 VAL 43 HB -0.03 0.16 0.24 -0.04 2.12 2.44 1neiA11 VAL 43 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1neiA11 VAL 43 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.89 1neiA11 ASN 44 H -0.06 1.12 -0.03 -0.55 8.53 9.01 1neiA11 ASN 44 HA -0.01 -0.04 0.33 -0.75 4.76 4.29 1neiA11 ASN 44 HB2 -0.05 0.16 0.19 -0.04 2.88 3.14 1neiA11 ASN 44 HB3 -0.02 -0.04 -0.07 -0.04 2.79 2.62 1neiA11 ASN 44 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1neiA11 ASN 44 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 1neiA11 THR 45 H -0.10 0.49 -0.48 -0.55 8.28 7.64 1neiA11 THR 45 HA 0.02 0.02 0.50 -0.75 4.39 4.17 1neiA11 THR 45 HB -0.17 0.13 0.16 -0.04 4.32 4.40 1neiA11 THR 45 HG23 0.22 -0.04 -0.02 -0.04 1.22 1.35 1neiA11 VAL 46 H -0.04 0.54 -0.05 -0.55 8.24 8.13 1neiA11 VAL 46 HA -0.03 0.03 0.37 -0.75 4.13 3.74 1neiA11 VAL 46 HB -0.03 0.06 0.17 -0.04 2.12 2.28 1neiA11 VAL 46 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 1neiA11 VAL 46 HG23 -0.05 -0.03 -0.09 -0.04 0.95 0.74 1neiA11 ARG 47 H -0.00 0.72 -0.11 -0.55 8.46 8.52 1neiA11 ARG 47 HA -0.00 0.09 0.46 -0.75 4.34 4.14 1neiA11 ARG 47 HB2 0.02 0.06 0.04 -0.04 1.90 1.97 1neiA11 ARG 47 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.76 1neiA11 ARG 47 HG2 -0.02 -0.00 -0.04 -0.04 1.67 1.57 1neiA11 ARG 47 HG3 -0.02 0.00 -0.02 -0.04 1.67 1.60 1neiA11 ARG 47 HD2 0.02 0.03 -0.13 -0.04 3.22 3.09 1neiA11 ARG 47 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.14 1neiA11 SER 48 H 0.03 0.33 -0.45 -0.55 8.46 7.82 1neiA11 SER 48 HA 0.03 -0.07 0.27 -0.75 4.49 3.98 1neiA11 SER 48 HB2 0.06 0.14 0.26 -0.04 3.95 4.38 1neiA11 SER 48 HB3 0.07 -0.09 -0.01 -0.04 3.93 3.85 1neiA11 TYR 49 H 0.16 0.33 -0.56 -0.55 8.29 7.67 1neiA11 TYR 49 HA -0.03 -0.03 0.40 -0.75 4.56 4.15 1neiA11 TYR 49 HB2 -0.02 0.11 0.14 -0.04 3.06 3.25 1neiA11 TYR 49 HB3 -0.07 0.05 0.00 -0.04 2.98 2.92 1neiA11 TYR 49 HD2 -0.02 0.01 0.00 -0.04 7.15 7.11 1neiA11 TYR 49 HE2 0.01 -0.04 0.03 -0.04 6.85 6.81 1neiA11 ASP 50 H -0.01 0.44 -0.45 -0.55 8.40 7.84 1neiA11 ASP 50 HA -0.34 0.13 0.74 -0.75 4.63 4.41 1neiA11 ASP 50 HB2 -0.25 -0.08 0.14 -0.04 2.71 2.48 1neiA11 ASP 50 HB3 -1.44 -0.01 0.08 -0.04 2.70 1.29 1neiA11 THR 51 H -0.04 0.19 0.02 -0.55 8.28 7.90 1neiA11 THR 51 HA 0.07 0.19 0.89 -0.75 4.39 4.79 1neiA11 THR 51 HB 0.07 -0.13 0.10 -0.04 4.32 4.32 1neiA11 THR 51 HG23 0.02 0.11 -0.16 -0.04 1.22 1.14 1neiA11 GLU 52 H 0.19 0.09 0.12 -0.55 8.60 8.45 1neiA11 GLU 52 HA 0.27 0.05 0.18 -0.75 4.29 4.03 1neiA11 GLU 52 HB2 0.18 -0.00 0.13 -0.04 2.09 2.35 1neiA11 GLU 52 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.98 1neiA11 GLU 52 HG2 0.19 0.02 -0.00 -0.04 2.34 2.51 1neiA11 GLU 52 HG3 0.33 -0.03 0.00 -0.04 2.34 2.60 1neiA11 ASN 53 H 0.08 -0.05 -0.35 -0.55 8.53 7.67 1neiA11 ASN 53 HA 0.06 0.13 0.54 -0.75 4.76 4.74 1neiA11 ASN 53 HB2 0.04 -0.04 0.02 -0.04 2.88 2.85 1neiA11 ASN 53 HB3 0.04 0.06 -0.06 -0.04 2.79 2.78 1neiA11 ASN 53 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 1neiA11 ASN 53 HD22 0.01 0.00 0.00 -0.04 7.74 7.71 1neiA11 GLU 54 H 0.04 0.07 0.13 -0.55 8.60 8.29 1neiA11 GLU 54 HA 0.04 -0.02 0.35 -0.75 4.29 3.90 1neiA11 GLU 54 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 1neiA11 GLU 54 HB3 0.03 -0.08 0.02 -0.04 1.99 1.91 1neiA11 GLU 54 HG2 0.06 0.39 -0.21 -0.04 2.34 2.54 1neiA11 GLU 54 HG3 0.03 0.02 0.13 -0.04 2.34 2.47 1neiA11 HIS 55 H 0.10 0.14 -0.56 -0.55 8.41 7.55 1neiA11 HIS 55 HA 0.01 -0.05 0.34 -0.75 4.63 4.18 1neiA11 HIS 55 HB2 0.02 0.13 -0.31 -0.04 3.26 3.06 1neiA11 HIS 55 HB3 0.04 0.26 -0.07 -0.04 3.20 3.38 1neiA11 HIS 55 HD2 -0.02 0.15 0.25 -0.04 6.97 7.30 1neiA11 HIS 55 HE1 0.02 -0.04 0.02 -0.04 7.75 7.71 1neiA11 ASP 56 H -0.07 0.16 0.11 -0.55 8.40 8.06 1neiA11 ASP 56 HA 0.04 0.19 0.99 -0.75 4.63 5.09 1neiA11 ASP 56 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1neiA11 ASP 56 HB3 -0.07 -0.03 -0.01 -0.04 2.70 2.55 1neiA11 VAL 57 H 0.11 0.08 0.14 -0.55 8.24 8.02 1neiA11 VAL 57 HA 0.29 0.03 0.44 -0.75 4.13 4.13 1neiA11 VAL 57 HB 0.38 0.00 -0.04 -0.04 2.12 2.42 1neiA11 VAL 57 HG13 0.30 0.01 0.02 -0.04 0.97 1.26 1neiA11 VAL 57 HG23 0.12 0.01 0.10 -0.04 0.95 1.14 1neiA11 CYS 58 H -0.17 0.02 0.18 -0.55 8.50 7.98 1neiA11 CYS 58 HA -0.14 0.16 0.80 -0.75 4.58 4.65 1neiA11 CYS 58 HB2 -0.01 0.12 -0.21 -0.04 2.97 2.84 1neiA11 CYS 58 HB3 -0.13 -0.00 0.03 -0.04 2.97 2.83 1neiA11 GLY 59 H -0.62 0.31 0.25 -0.55 8.43 7.82 1neiA11 GLY 59 HA2 -1.47 0.08 0.46 -0.51 4.01 2.58 1neiA11 GLY 59 HA3 -0.55 0.06 0.31 -0.51 4.01 3.32 1neiA11 TRP 60 H -0.26 0.12 0.05 -0.55 7.97 7.33 1neiA11 TRP 60 HA 0.00 0.20 0.37 -0.75 4.62 4.44 1neiA11 TRP 60 HB2 0.00 0.01 0.02 -0.04 3.23 3.22 1neiA11 TRP 60 HB3 0.00 0.04 0.09 -0.04 3.23 3.33 1neiA11 TRP 60 HD1 0.01 -0.00 0.00 -0.04 7.22 7.20 1neiA11 TRP 60 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.12 1neiA11 TRP 60 HE3 0.00 0.01 -0.03 -0.04 7.59 7.54 1neiA11 TRP 60 HZ2 0.01 0.01 -0.12 -0.04 7.44 7.30 1neiA11 TRP 60 HZ3 0.01 0.02 -0.04 -0.04 7.13 7.07 1neiA11 TRP 60 HH2 0.01 0.03 -0.08 -0.04 7.19 7.11