============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 -6.701 -3.948 -3.231 -99.200 -91.000 TYR 24 0.840 1.665 3.594 3.829 -99.200 -91.000 TRP 27 1.040 6.500 -0.206 -5.791 -99.200 -91.000 TRP6 27 1.020 5.069 1.586 -5.286 -99.200 -91.000 TRP 28 1.040 12.120 -3.767 -0.727 -99.200 -91.000 TRP6 28 1.020 10.504 -3.976 0.962 -99.200 -91.000 HIS 31 0.900 20.944 -9.068 -4.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1norA16 LEU 1 HA -0.00 -0.10 0.22 -0.75 4.35 3.71 1norA16 LEU 1 HB2 0.01 0.00 0.11 -0.04 1.64 1.71 1norA16 LEU 1 HB3 0.01 0.07 0.16 -0.04 1.64 1.83 1norA16 LEU 1 HG 0.00 -0.06 -0.08 -0.04 1.64 1.47 1norA16 LEU 1 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 1norA16 LEU 1 HD23 0.02 -0.01 -0.40 -0.04 0.89 0.45 1norA16 GLU 2 H -0.02 0.10 0.11 -0.55 8.60 8.24 1norA16 GLU 2 HA -0.02 0.19 1.06 -0.75 4.29 4.77 1norA16 GLU 2 HB2 -0.03 -0.03 -0.35 -0.04 2.09 1.64 1norA16 GLU 2 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.86 1norA16 GLU 2 HG2 -0.05 -0.08 0.06 -0.04 2.34 2.23 1norA16 GLU 2 HG3 -0.08 0.02 -0.34 -0.04 2.34 1.89 1norA16 CYS 3 H -0.02 0.58 0.33 -0.55 8.50 8.84 1norA16 CYS 3 HA -0.04 -0.15 0.97 -0.75 4.58 4.60 1norA16 CYS 3 HB2 0.00 0.11 0.02 -0.04 2.97 3.06 1norA16 CYS 3 HB3 0.02 -0.05 0.14 -0.04 2.97 3.03 1norA16 HIS 4 H 0.06 0.04 0.15 -0.55 8.41 8.12 1norA16 HIS 4 HA -0.02 0.16 0.66 -0.75 4.63 4.67 1norA16 HIS 4 HB2 -0.04 0.31 0.19 -0.04 3.26 3.68 1norA16 HIS 4 HB3 -0.04 0.01 0.08 -0.04 3.20 3.21 1norA16 HIS 4 HD2 -0.04 -0.01 -0.49 -0.04 6.97 6.39 1norA16 HIS 4 HE1 -0.03 -0.07 -0.06 -0.04 7.75 7.54 1norA16 ASN 5 H 0.16 0.22 0.31 -0.55 8.53 8.68 1norA16 ASN 5 HA 0.03 0.18 0.80 -0.75 4.76 5.01 1norA16 ASN 5 HB2 0.03 -0.03 -0.30 -0.04 2.88 2.53 1norA16 ASN 5 HB3 0.02 -0.03 -0.17 -0.04 2.79 2.57 1norA16 ASN 5 HD21 0.01 -0.01 -0.18 -0.04 7.03 6.80 1norA16 ASN 5 HD22 0.00 -0.02 -0.11 -0.04 7.74 7.57 1norA16 GLN 6 H 0.07 0.01 0.21 -0.55 8.47 8.21 1norA16 GLN 6 HA -0.00 -0.02 0.36 -0.75 4.36 3.94 1norA16 GLN 6 HB2 -0.05 -0.05 -0.18 -0.04 2.15 1.82 1norA16 GLN 6 HB3 -0.01 0.19 0.07 -0.04 2.02 2.23 1norA16 GLN 6 HG2 0.10 -0.24 0.30 -0.04 2.40 2.53 1norA16 GLN 6 HG3 -0.02 -0.12 0.07 -0.04 2.39 2.28 1norA16 GLN 6 HE21 -0.12 -0.06 -0.32 -0.04 6.97 6.42 1norA16 GLN 6 HE22 -0.06 0.08 -0.85 -0.04 7.69 6.82 1norA16 GLN 7 H -0.03 0.10 0.23 -0.55 8.47 8.23 1norA16 GLN 7 HA -0.04 0.20 0.93 -0.75 4.36 4.70 1norA16 GLN 7 HB2 -0.01 0.12 0.03 -0.04 2.15 2.25 1norA16 GLN 7 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.01 1norA16 GLN 7 HG2 -0.02 0.05 0.36 -0.04 2.40 2.75 1norA16 GLN 7 HG3 0.01 -0.01 0.12 -0.04 2.39 2.47 1norA16 GLN 7 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 1norA16 GLN 7 HE22 0.00 -0.05 0.02 -0.04 7.69 7.62 1norA16 SER 8 H -0.06 0.48 0.12 -0.55 8.46 8.46 1norA16 SER 8 HA -0.11 -0.15 0.60 -0.75 4.49 4.08 1norA16 SER 8 HB2 -0.06 0.15 -0.13 -0.04 3.95 3.87 1norA16 SER 8 HB3 -0.08 0.03 0.28 -0.04 3.93 4.12 1norA16 SER 9 H -0.07 0.21 0.33 -0.55 8.46 8.39 1norA16 SER 9 HA -0.10 0.20 0.72 -0.75 4.49 4.56 1norA16 SER 9 HB2 -0.06 -0.04 0.12 -0.04 3.95 3.93 1norA16 SER 9 HB3 -0.07 0.01 0.19 -0.04 3.93 4.02 1norA16 GLN 10 H -0.06 0.24 -0.18 -0.55 8.47 7.91 1norA16 GLN 10 HA -0.03 0.05 0.46 -0.75 4.36 4.08 1norA16 GLN 10 HB2 -0.04 -0.11 0.29 -0.04 2.15 2.25 1norA16 GLN 10 HB3 -0.02 0.10 0.16 -0.04 2.02 2.22 1norA16 GLN 10 HG2 -0.01 -0.01 0.13 -0.04 2.40 2.46 1norA16 GLN 10 HG3 -0.02 0.03 0.16 -0.04 2.39 2.51 1norA16 GLN 10 HE21 -0.01 0.00 0.06 -0.04 6.97 6.97 1norA16 GLN 10 HE22 -0.01 -0.01 0.05 -0.04 7.69 7.67 1norA16 PRO 11 HA -0.02 0.16 0.46 -0.51 4.44 4.53 1norA16 PRO 11 HB2 -0.00 0.09 0.00 -0.04 2.28 2.34 1norA16 PRO 11 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1norA16 PRO 11 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.00 1norA16 PRO 11 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1norA16 PRO 11 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 1norA16 PRO 11 HD3 -0.02 0.12 0.23 -0.04 3.65 3.94 1norA16 PRO 12 HA 0.09 0.06 0.53 -0.51 4.44 4.62 1norA16 PRO 12 HB2 0.05 0.01 0.04 -0.04 2.28 2.35 1norA16 PRO 12 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 1norA16 PRO 12 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 1norA16 PRO 12 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 1norA16 PRO 12 HD2 0.00 0.08 0.18 -0.04 3.68 3.91 1norA16 PRO 12 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 1norA16 THR 13 H 0.19 0.22 0.27 -0.55 8.28 8.42 1norA16 THR 13 HA 0.02 0.13 0.75 -0.75 4.39 4.54 1norA16 THR 13 HB 0.02 0.07 -0.02 -0.04 4.32 4.35 1norA16 THR 13 HG23 0.01 0.00 -0.32 -0.04 1.22 0.87 1norA16 THR 14 H -0.03 0.21 0.15 -0.55 8.28 8.06 1norA16 THR 14 HA -0.09 0.26 0.88 -0.75 4.39 4.68 1norA16 THR 14 HB -0.10 0.00 -0.12 -0.04 4.32 4.06 1norA16 THR 14 HG23 -0.25 0.00 -0.32 -0.04 1.22 0.61 1norA16 LYS 15 H -0.05 0.72 0.25 -0.55 8.42 8.79 1norA16 LYS 15 HA -0.02 0.01 0.41 -0.75 4.32 3.97 1norA16 LYS 15 HB2 -0.01 0.01 -0.51 -0.04 1.87 1.32 1norA16 LYS 15 HB3 -0.01 0.11 -0.10 -0.04 1.79 1.76 1norA16 LYS 15 HG2 -0.00 0.02 0.07 -0.04 1.46 1.51 1norA16 LYS 15 HG3 -0.01 -0.09 0.21 -0.04 1.46 1.53 1norA16 LYS 15 HD2 -0.01 0.17 0.13 -0.04 1.69 1.94 1norA16 LYS 15 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1norA16 LYS 15 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 1norA16 LYS 15 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 1norA16 THR 16 H -0.01 0.09 0.16 -0.55 8.28 7.97 1norA16 THR 16 HA -0.01 0.08 0.55 -0.75 4.39 4.26 1norA16 THR 16 HB -0.00 -0.06 0.15 -0.04 4.32 4.37 1norA16 THR 16 HG23 0.00 0.11 0.00 -0.04 1.22 1.29 1norA16 CYS 17 H 0.00 0.67 0.48 -0.55 8.50 9.10 1norA16 CYS 17 HA 0.01 0.06 0.68 -0.75 4.58 4.58 1norA16 CYS 17 HB2 0.01 0.19 0.18 -0.04 2.97 3.31 1norA16 CYS 17 HB3 0.02 0.08 0.12 -0.04 2.97 3.15 1norA16 SER 18 H 0.02 0.01 0.16 -0.55 8.46 8.11 1norA16 SER 18 HA 0.02 0.16 0.48 -0.75 4.49 4.39 1norA16 SER 18 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 1norA16 SER 18 HB3 0.02 -0.07 0.20 -0.04 3.93 4.04 1norA16 GLY 19 H 0.02 0.11 0.11 -0.55 8.43 8.11 1norA16 GLY 19 HA2 0.01 0.15 0.43 -0.51 4.01 4.10 1norA16 GLY 19 HA3 0.01 -0.01 0.42 -0.51 4.01 3.93 1norA16 GLU 20 H 0.02 1.15 0.07 -0.55 8.60 9.30 1norA16 GLU 20 HA 0.02 0.11 0.72 -0.75 4.29 4.39 1norA16 GLU 20 HB2 0.04 -0.07 -0.30 -0.04 2.09 1.71 1norA16 GLU 20 HB3 0.04 0.01 0.03 -0.04 1.99 2.04 1norA16 GLU 20 HG2 0.03 0.12 0.18 -0.04 2.34 2.63 1norA16 GLU 20 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.33 1norA16 THR 21 H 0.03 0.14 0.12 -0.55 8.28 8.01 1norA16 THR 21 HA 0.02 0.27 0.88 -0.75 4.39 4.81 1norA16 THR 21 HB 0.01 0.03 -0.03 -0.04 4.32 4.30 1norA16 THR 21 HG23 0.02 -0.01 0.02 -0.04 1.22 1.20 1norA16 ASN 22 H 0.04 0.11 -0.09 -0.55 8.53 8.05 1norA16 ASN 22 HA 0.05 0.14 0.73 -0.75 4.76 4.93 1norA16 ASN 22 HB2 0.06 -0.15 -0.07 -0.04 2.88 2.67 1norA16 ASN 22 HB3 0.07 0.24 0.10 -0.04 2.79 3.15 1norA16 ASN 22 HD21 0.03 -0.31 -0.34 -0.04 7.03 6.38 1norA16 ASN 22 HD22 0.02 0.07 -0.19 -0.04 7.74 7.60 1norA16 CYS 23 H 0.08 0.60 0.36 -0.55 8.50 9.00 1norA16 CYS 23 HA 0.15 0.08 0.93 -0.75 4.58 4.98 1norA16 CYS 23 HB2 0.05 -0.14 -0.01 -0.04 2.97 2.83 1norA16 CYS 23 HB3 0.02 0.17 0.17 -0.04 2.97 3.29 1norA16 TYR 24 H 0.02 0.64 0.33 -0.55 8.29 8.73 1norA16 TYR 24 HA 0.09 0.06 1.01 -0.75 4.56 4.96 1norA16 TYR 24 HB2 0.08 0.19 0.18 -0.04 3.06 3.47 1norA16 TYR 24 HB3 0.06 0.03 -0.07 -0.04 2.98 2.96 1norA16 TYR 24 HD2 0.07 0.16 -0.45 -0.04 7.15 6.89 1norA16 TYR 24 HE2 0.06 0.06 -0.18 -0.04 6.85 6.75 1norA16 LYS 25 H 0.29 0.68 0.42 -0.55 8.42 9.26 1norA16 LYS 25 HA 0.01 0.26 1.12 -0.75 4.32 4.96 1norA16 LYS 25 HB2 0.37 -0.06 -0.02 -0.04 1.87 2.12 1norA16 LYS 25 HB3 0.05 0.11 0.03 -0.04 1.79 1.94 1norA16 LYS 25 HG2 0.03 -0.07 -0.26 -0.04 1.46 1.12 1norA16 LYS 25 HG3 0.15 0.01 -0.03 -0.04 1.46 1.55 1norA16 LYS 25 HD2 -0.13 0.04 -0.04 -0.04 1.69 1.51 1norA16 LYS 25 HD3 -0.07 -0.20 0.04 -0.04 1.68 1.41 1norA16 LYS 25 HE2 -0.02 0.13 0.11 -0.04 2.99 3.17 1norA16 LYS 25 HE3 0.05 -0.04 -0.17 -0.04 2.99 2.79 1norA16 LYS 26 H 0.31 0.72 0.39 -0.55 8.42 9.29 1norA16 LYS 26 HA 0.22 0.26 0.87 -0.75 4.32 4.92 1norA16 LYS 26 HB2 0.28 -0.01 0.00 -0.04 1.87 2.10 1norA16 LYS 26 HB3 0.32 0.04 -0.01 -0.04 1.79 2.10 1norA16 LYS 26 HG2 0.20 -0.00 -0.33 -0.04 1.46 1.29 1norA16 LYS 26 HG3 0.19 0.12 0.07 -0.04 1.46 1.80 1norA16 LYS 26 HD2 0.20 -0.03 -0.15 -0.04 1.69 1.66 1norA16 LYS 26 HD3 0.32 -0.02 -0.12 -0.04 1.68 1.82 1norA16 LYS 26 HE2 0.36 0.05 -0.12 -0.04 2.99 3.23 1norA16 LYS 26 HE3 0.42 -0.01 -0.14 -0.04 2.99 3.22 1norA16 TRP 27 H -0.17 0.63 0.31 -0.55 7.97 8.20 1norA16 TRP 27 HA -0.04 0.24 0.88 -0.75 4.62 4.95 1norA16 TRP 27 HB2 -0.11 0.10 0.15 -0.04 3.23 3.33 1norA16 TRP 27 HB3 -0.05 -0.07 -0.01 -0.04 3.23 3.06 1norA16 TRP 27 HD1 -0.01 -0.01 -0.17 -0.04 7.22 6.99 1norA16 TRP 27 HE1 0.02 -0.00 -0.07 -0.04 10.20 10.10 1norA16 TRP 27 HE3 0.04 -0.16 -0.43 -0.04 7.59 7.00 1norA16 TRP 27 HZ2 0.03 0.02 -0.08 -0.04 7.44 7.36 1norA16 TRP 27 HZ3 0.06 -0.04 -0.34 -0.04 7.13 6.77 1norA16 TRP 27 HH2 0.04 0.02 -0.20 -0.04 7.19 7.01 1norA16 TRP 28 H -0.14 0.59 0.36 -0.55 7.97 8.23 1norA16 TRP 28 HA -0.09 0.05 0.74 -0.75 4.62 4.57 1norA16 TRP 28 HB2 -0.04 0.10 0.15 -0.04 3.23 3.39 1norA16 TRP 28 HB3 -0.07 0.05 -0.17 -0.04 3.23 3.01 1norA16 TRP 28 HD1 0.02 0.21 -0.36 -0.04 7.22 7.05 1norA16 TRP 28 HE1 0.03 -0.04 -0.10 -0.04 10.20 10.05 1norA16 TRP 28 HE3 0.02 0.02 -0.31 -0.04 7.59 7.28 1norA16 TRP 28 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.36 1norA16 TRP 28 HZ3 0.05 0.05 -0.17 -0.04 7.13 7.02 1norA16 TRP 28 HH2 0.03 0.01 -0.07 -0.04 7.19 7.12 1norA16 SER 29 H 0.18 0.17 0.22 -0.55 8.46 8.48 1norA16 SER 29 HA 0.02 0.08 0.90 -0.75 4.49 4.73 1norA16 SER 29 HB2 0.09 0.01 0.12 -0.04 3.95 4.13 1norA16 SER 29 HB3 0.06 0.12 0.17 -0.04 3.93 4.24 1norA16 ASP 30 H 0.05 0.62 0.21 -0.55 8.40 8.74 1norA16 ASP 30 HA 0.23 0.24 0.80 -0.75 4.63 5.15 1norA16 ASP 30 HB2 0.19 -0.09 0.14 -0.04 2.71 2.91 1norA16 ASP 30 HB3 0.14 0.06 -0.09 -0.04 2.70 2.78 1norA16 HIS 31 H 0.28 0.12 0.10 -0.55 8.41 8.36 1norA16 HIS 31 HA 0.04 0.10 0.40 -0.75 4.63 4.41 1norA16 HIS 31 HB2 0.04 -0.06 0.17 -0.04 3.26 3.37 1norA16 HIS 31 HB3 0.03 0.06 0.01 -0.04 3.20 3.26 1norA16 HIS 31 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 1norA16 HIS 31 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1norA16 ARG 32 H 0.13 0.03 -0.14 -0.55 8.46 7.93 1norA16 ARG 32 HA 0.04 0.25 0.72 -0.75 4.34 4.61 1norA16 ARG 32 HB2 0.06 -0.05 0.07 -0.04 1.90 1.94 1norA16 ARG 32 HB3 0.03 0.02 0.20 -0.04 1.80 2.01 1norA16 ARG 32 HG2 0.03 0.05 0.05 -0.04 1.67 1.76 1norA16 ARG 32 HG3 0.07 0.02 -0.45 -0.04 1.67 1.26 1norA16 ARG 32 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 1norA16 ARG 32 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 1norA16 GLY 33 H 0.04 0.33 -0.17 -0.55 8.43 8.08 1norA16 GLY 33 HA2 -0.01 0.16 0.42 -0.51 4.01 4.07 1norA16 GLY 33 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 1norA16 THR 34 H -0.07 0.26 0.12 -0.55 8.28 8.04 1norA16 THR 34 HA -0.14 0.15 0.78 -0.75 4.39 4.42 1norA16 THR 34 HB -0.04 -0.01 -0.04 -0.04 4.32 4.19 1norA16 THR 34 HG23 0.04 0.00 -0.23 -0.04 1.22 0.99 1norA16 ILE 35 H -0.59 0.64 0.31 -0.55 8.25 8.07 1norA16 ILE 35 HA -0.35 0.11 0.91 -0.75 4.18 4.09 1norA16 ILE 35 HB -2.28 0.04 0.15 -0.04 1.89 -0.24 1norA16 ILE 35 HG12 -0.27 0.03 -0.00 -0.04 1.49 1.21 1norA16 ILE 35 HG13 -0.32 -0.05 -0.21 -0.04 1.21 0.59 1norA16 ILE 35 HG23 -0.69 0.01 -0.09 -0.04 0.93 0.12 1norA16 ILE 35 HD13 -0.17 0.01 -0.06 -0.04 0.88 0.62 1norA16 ILE 36 H -0.20 0.13 0.34 -0.55 8.25 7.97 1norA16 ILE 36 HA 0.08 0.28 1.09 -0.75 4.18 4.88 1norA16 ILE 36 HB -0.11 0.19 0.20 -0.04 1.89 2.13 1norA16 ILE 36 HG12 -0.04 -0.00 -0.21 -0.04 1.49 1.20 1norA16 ILE 36 HG13 -0.11 -0.17 -0.66 -0.04 1.21 0.23 1norA16 ILE 36 HG23 -0.11 -0.00 -0.05 -0.04 0.93 0.73 1norA16 ILE 36 HD13 -0.18 0.05 -0.10 -0.04 0.88 0.60 1norA16 GLU 37 H 0.13 0.56 0.40 -0.55 8.60 9.14 1norA16 GLU 37 HA -0.00 0.00 0.76 -0.75 4.29 4.29 1norA16 GLU 37 HB2 0.07 0.01 0.03 -0.04 2.09 2.16 1norA16 GLU 37 HB3 0.16 0.04 -0.02 -0.04 1.99 2.13 1norA16 GLU 37 HG2 0.10 -0.06 -0.04 -0.04 2.34 2.30 1norA16 GLU 37 HG3 0.00 0.07 -0.29 -0.04 2.34 2.09 1norA16 ARG 38 H -0.04 0.23 0.25 -0.55 8.46 8.35 1norA16 ARG 38 HA -0.20 0.26 1.07 -0.75 4.34 4.70 1norA16 ARG 38 HB2 -0.04 0.06 -0.05 -0.04 1.90 1.83 1norA16 ARG 38 HB3 -0.07 -0.03 0.11 -0.04 1.80 1.76 1norA16 ARG 38 HG2 -0.06 0.21 -0.45 -0.04 1.67 1.33 1norA16 ARG 38 HG3 -0.05 -0.03 -0.09 -0.04 1.67 1.47 1norA16 ARG 38 HD2 -0.04 -0.05 -0.59 -0.04 3.22 2.49 1norA16 ARG 38 HD3 -0.06 0.04 -0.27 -0.04 3.22 2.88 1norA16 GLY 39 H -0.33 0.52 0.39 -0.55 8.43 8.46 1norA16 GLY 39 HA2 -0.07 0.06 0.46 -0.51 4.01 3.95 1norA16 GLY 39 HA3 -0.17 0.06 0.42 -0.51 4.01 3.80 1norA16 CYS 40 H 0.06 0.07 0.21 -0.55 8.50 8.29 1norA16 CYS 40 HA 0.09 0.23 0.97 -0.75 4.58 5.11 1norA16 CYS 40 HB2 0.08 -0.04 0.06 -0.04 2.97 3.03 1norA16 CYS 40 HB3 0.06 0.09 0.23 -0.04 2.97 3.31 1norA16 GLY 41 H 0.11 0.41 0.18 -0.55 8.43 8.59 1norA16 GLY 41 HA2 0.07 -0.02 0.25 -0.51 4.01 3.80 1norA16 GLY 41 HA3 0.09 0.07 0.42 -0.51 4.01 4.08 1norA16 CYS 42 H -0.04 0.11 -0.07 -0.55 8.50 7.96 1norA16 CYS 42 HA -0.15 0.17 0.47 -0.75 4.58 4.32 1norA16 CYS 42 HB2 0.04 0.07 -0.22 -0.04 2.97 2.82 1norA16 CYS 42 HB3 -0.01 -0.07 0.01 -0.04 2.97 2.86 1norA16 PRO 43 HA -0.17 0.07 0.45 -0.51 4.44 4.28 1norA16 PRO 43 HB2 -0.23 0.11 -0.00 -0.04 2.28 2.12 1norA16 PRO 43 HB3 -0.24 -0.00 0.04 -0.04 2.02 1.77 1norA16 PRO 43 HG2 -0.82 0.08 -0.15 -0.04 2.03 1.10 1norA16 PRO 43 HG3 -1.17 0.05 -0.09 -0.04 2.03 0.79 1norA16 PRO 43 HD2 -1.04 0.13 -0.04 -0.04 3.68 2.68 1norA16 PRO 43 HD3 -1.38 0.17 -0.19 -0.04 3.65 2.21 1norA16 LYS 44 H -0.11 0.08 0.10 -0.55 8.42 7.94 1norA16 LYS 44 HA -0.06 0.10 0.56 -0.75 4.32 4.16 1norA16 LYS 44 HB2 -0.05 0.06 -0.02 -0.04 1.87 1.82 1norA16 LYS 44 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.74 1norA16 LYS 44 HG2 -0.07 -0.07 0.11 -0.04 1.46 1.40 1norA16 LYS 44 HG3 -0.05 0.03 -0.17 -0.04 1.46 1.23 1norA16 LYS 44 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.61 1norA16 LYS 44 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1norA16 LYS 44 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1norA16 LYS 44 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 1norA16 VAL 45 H -0.05 0.13 0.10 -0.55 8.24 7.88 1norA16 VAL 45 HA -0.05 0.07 0.49 -0.75 4.13 3.88 1norA16 VAL 45 HB -0.05 0.10 0.03 -0.04 2.12 2.17 1norA16 VAL 45 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 1norA16 VAL 45 HG23 -0.03 -0.02 0.10 -0.04 0.95 0.96 1norA16 LYS 46 H -0.06 0.16 0.16 -0.55 8.42 8.12 1norA16 LYS 46 HA -0.05 0.12 0.63 -0.75 4.32 4.26 1norA16 LYS 46 HB2 -0.07 -0.02 0.08 -0.04 1.87 1.82 1norA16 LYS 46 HB3 -0.07 0.07 0.03 -0.04 1.79 1.78 1norA16 LYS 46 HG2 -0.05 0.01 -0.07 -0.04 1.46 1.31 1norA16 LYS 46 HG3 -0.06 0.05 -0.08 -0.04 1.46 1.34 1norA16 LYS 46 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 1norA16 LYS 46 HD3 -0.07 0.02 0.00 -0.04 1.68 1.59 1norA16 LYS 46 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.90 1norA16 LYS 46 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 1norA16 PRO 47 HA -0.05 0.11 0.53 -0.51 4.44 4.52 1norA16 PRO 47 HB2 -0.03 0.02 0.01 -0.04 2.28 2.23 1norA16 PRO 47 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1norA16 PRO 47 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 1norA16 PRO 47 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1norA16 PRO 47 HD2 -0.05 0.07 0.22 -0.04 3.68 3.88 1norA16 PRO 47 HD3 -0.04 0.18 0.25 -0.04 3.65 4.00 1norA16 GLY 48 H -0.05 0.17 0.13 -0.55 8.43 8.13 1norA16 GLY 48 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.83 1norA16 GLY 48 HA3 -0.05 0.16 0.67 -0.51 4.01 4.28 1norA16 VAL 49 H -0.09 0.21 -0.83 -0.55 8.24 6.99 1norA16 VAL 49 HA -0.06 0.10 0.87 -0.75 4.13 4.29 1norA16 VAL 49 HB -0.10 0.01 -0.06 -0.04 2.12 1.93 1norA16 VAL 49 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.85 1norA16 VAL 49 HG23 -0.16 0.00 -0.13 -0.04 0.95 0.63 1norA16 ASN 50 H -0.30 0.39 0.39 -0.55 8.53 8.47 1norA16 ASN 50 HA -0.56 0.07 0.66 -0.75 4.76 4.17 1norA16 ASN 50 HB2 -2.84 -0.08 0.16 -0.04 2.88 0.08 1norA16 ASN 50 HB3 -2.14 -0.03 0.04 -0.04 2.79 0.61 1norA16 ASN 50 HD21 0.08 -0.00 -0.03 -0.04 7.03 7.03 1norA16 ASN 50 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.68 1norA16 LEU 51 H -0.45 0.23 0.21 -0.55 8.37 7.81 1norA16 LEU 51 HA -0.03 0.30 0.83 -0.75 4.35 4.69 1norA16 LEU 51 HB2 -0.08 0.02 -0.35 -0.04 1.64 1.18 1norA16 LEU 51 HB3 -0.04 -0.09 -0.01 -0.04 1.64 1.46 1norA16 LEU 51 HG 0.28 0.22 0.14 -0.04 1.64 2.24 1norA16 LEU 51 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1norA16 LEU 51 HD23 0.08 -0.02 -0.29 -0.04 0.89 0.61 1norA16 ASN 52 H 0.37 0.71 0.34 -0.55 8.53 9.41 1norA16 ASN 52 HA 0.17 0.17 0.98 -0.75 4.76 5.33 1norA16 ASN 52 HB2 0.59 -0.03 -0.08 -0.04 2.88 3.32 1norA16 ASN 52 HB3 0.28 -0.05 0.00 -0.04 2.79 2.98 1norA16 ASN 52 HD21 0.19 -0.02 -0.03 -0.04 7.03 7.13 1norA16 ASN 52 HD22 0.12 -0.00 0.01 -0.04 7.74 7.83 1norA16 CYS 53 H 0.12 0.20 0.23 -0.55 8.50 8.51 1norA16 CYS 53 HA 0.19 0.22 1.09 -0.75 4.58 5.32 1norA16 CYS 53 HB2 0.06 -0.04 0.08 -0.04 2.97 3.04 1norA16 CYS 53 HB3 0.07 0.02 -0.01 -0.04 2.97 3.01 1norA16 CYS 54 H 0.12 0.69 0.42 -0.55 8.50 9.18 1norA16 CYS 54 HA 0.06 0.09 0.63 -0.75 4.58 4.60 1norA16 CYS 54 HB2 0.05 -0.19 0.14 -0.04 2.97 2.92 1norA16 CYS 54 HB3 0.06 0.13 -0.01 -0.04 2.97 3.11 1norA16 ARG 55 H 0.04 0.16 0.17 -0.55 8.46 8.28 1norA16 ARG 55 HA 0.04 0.16 1.03 -0.75 4.34 4.81 1norA16 ARG 55 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1norA16 ARG 55 HB3 0.03 0.15 0.26 -0.04 1.80 2.19 1norA16 ARG 55 HG2 0.04 0.06 -0.33 -0.04 1.67 1.39 1norA16 ARG 55 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.57 1norA16 ARG 55 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1norA16 ARG 55 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1norA16 THR 56 H 0.03 0.05 -0.04 -0.55 8.28 7.77 1norA16 THR 56 HA 0.01 0.19 0.91 -0.75 4.39 4.75 1norA16 THR 56 HB 0.01 0.14 -0.01 -0.04 4.32 4.42 1norA16 THR 56 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.16 1norA16 ASP 57 H 0.00 0.14 0.12 -0.55 8.40 8.12 1norA16 ASP 57 HA -0.01 0.07 0.35 -0.75 4.63 4.29 1norA16 ASP 57 HB2 -0.01 -0.04 0.16 -0.04 2.71 2.78 1norA16 ASP 57 HB3 -0.03 0.05 -0.05 -0.04 2.70 2.63 1norA16 ARG 58 H -0.03 0.38 0.35 -0.55 8.46 8.60 1norA16 ARG 58 HA -0.07 -0.12 0.30 -0.75 4.34 3.71 1norA16 ARG 58 HB2 -0.17 0.02 -0.18 -0.04 1.90 1.54 1norA16 ARG 58 HB3 -0.08 0.13 -0.06 -0.04 1.80 1.75 1norA16 ARG 58 HG2 -0.14 0.00 0.00 -0.04 1.67 1.49 1norA16 ARG 58 HG3 -1.17 -0.03 -0.10 -0.04 1.67 0.33 1norA16 ARG 58 HD2 -0.60 -0.03 -0.15 -0.04 3.22 2.41 1norA16 ARG 58 HD3 -0.32 -0.00 -0.16 -0.04 3.22 2.70 1norA16 CYS 59 H 0.03 0.26 -0.51 -0.55 8.50 7.73 1norA16 CYS 59 HA 0.04 0.13 0.41 -0.75 4.58 4.40 1norA16 CYS 59 HB2 0.03 -0.05 0.02 -0.04 2.97 2.93 1norA16 CYS 59 HB3 0.03 -0.03 -0.15 -0.04 2.97 2.77 1norA16 ASN 60 H 0.07 -0.02 -0.28 -0.55 8.53 7.75 1norA16 ASN 60 HA 0.02 0.15 0.53 -0.75 4.76 4.70 1norA16 ASN 60 HB2 -0.02 0.09 -0.11 -0.04 2.88 2.80 1norA16 ASN 60 HB3 0.03 0.02 -0.24 -0.04 2.79 2.55 1norA16 ASN 60 HD21 -0.06 0.11 0.15 -0.04 7.03 7.19 1norA16 ASN 60 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1norA16 ASN 61 H -0.06 0.29 -0.15 -0.55 8.53 8.07 1norA16 ASN 61 HA -0.38 0.20 0.51 -0.75 4.76 4.34 1norA16 ASN 61 HB2 -0.57 0.00 -0.06 -0.04 2.88 2.22 1norA16 ASN 61 HB3 0.04 0.08 -0.36 -0.04 2.79 2.51 1norA16 ASN 61 HD21 -0.10 -0.01 -0.06 -0.04 7.03 6.82 1norA16 ASN 61 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.57