============================================================================= 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 -6.776 -4.010 -2.553 -99.200 -91.000 TYR 24 0.840 1.002 2.679 3.954 -99.200 -91.000 TRP 27 1.040 6.782 0.389 -5.940 -99.200 -91.000 TRP6 27 1.020 5.223 2.059 -5.394 -99.200 -91.000 TRP 28 1.040 11.840 -4.164 -1.136 -99.200 -91.000 TRP6 28 1.020 10.095 -4.487 0.401 -99.200 -91.000 HIS 31 0.900 21.370 -8.311 -5.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1norA12 LEU 1 HA -0.02 -0.13 0.23 -0.75 4.35 3.68 1norA12 LEU 1 HB2 -0.00 0.01 0.12 -0.04 1.64 1.73 1norA12 LEU 1 HB3 -0.01 0.10 0.14 -0.04 1.64 1.83 1norA12 LEU 1 HG -0.01 -0.09 -0.06 -0.04 1.64 1.44 1norA12 LEU 1 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.79 1norA12 LEU 1 HD23 -0.01 -0.02 -0.41 -0.04 0.89 0.41 1norA12 GLU 2 H -0.04 0.08 0.07 -0.55 8.60 8.17 1norA12 GLU 2 HA -0.04 0.30 0.66 -0.75 4.29 4.45 1norA12 GLU 2 HB2 -0.07 -0.04 -0.16 -0.04 2.09 1.77 1norA12 GLU 2 HB3 -0.04 0.03 -0.10 -0.04 1.99 1.84 1norA12 GLU 2 HG2 -0.06 -0.04 0.11 -0.04 2.34 2.31 1norA12 GLU 2 HG3 -0.12 -0.04 -0.02 -0.04 2.34 2.12 1norA12 CYS 3 H -0.05 0.72 0.31 -0.55 8.50 8.94 1norA12 CYS 3 HA -0.07 -0.03 0.88 -0.75 4.58 4.60 1norA12 CYS 3 HB2 -0.04 0.07 0.09 -0.04 2.97 3.04 1norA12 CYS 3 HB3 -0.06 0.12 0.01 -0.04 2.97 3.00 1norA12 HIS 4 H 0.02 0.04 0.20 -0.55 8.41 8.12 1norA12 HIS 4 HA -0.03 0.23 0.75 -0.75 4.63 4.83 1norA12 HIS 4 HB2 -0.04 0.13 0.26 -0.04 3.26 3.57 1norA12 HIS 4 HB3 -0.03 0.01 0.05 -0.04 3.20 3.18 1norA12 HIS 4 HD2 -0.03 -0.02 -0.47 -0.04 6.97 6.40 1norA12 HIS 4 HE1 -0.02 -0.12 -0.07 -0.04 7.75 7.50 1norA12 ASN 5 H 0.15 0.29 0.29 -0.55 8.53 8.72 1norA12 ASN 5 HA 0.02 0.20 0.83 -0.75 4.76 5.06 1norA12 ASN 5 HB2 0.03 -0.03 -0.13 -0.04 2.88 2.71 1norA12 ASN 5 HB3 0.02 0.03 -0.11 -0.04 2.79 2.68 1norA12 ASN 5 HD21 0.01 0.02 -0.28 -0.04 7.03 6.74 1norA12 ASN 5 HD22 0.01 -0.00 -0.29 -0.04 7.74 7.42 1norA12 GLN 6 H 0.08 -0.02 0.20 -0.55 8.47 8.18 1norA12 GLN 6 HA 0.01 -0.04 0.37 -0.75 4.36 3.95 1norA12 GLN 6 HB2 -0.05 -0.03 -0.18 -0.04 2.15 1.85 1norA12 GLN 6 HB3 0.00 0.16 0.09 -0.04 2.02 2.22 1norA12 GLN 6 HG2 0.10 -0.24 0.30 -0.04 2.40 2.52 1norA12 GLN 6 HG3 -0.04 -0.11 0.05 -0.04 2.39 2.25 1norA12 GLN 6 HE21 -1.15 -0.03 0.01 -0.04 6.97 5.76 1norA12 GLN 6 HE22 -0.59 0.02 -0.08 -0.04 7.69 7.00 1norA12 GLN 7 H -0.01 0.08 0.25 -0.55 8.47 8.25 1norA12 GLN 7 HA -0.00 0.17 0.97 -0.75 4.36 4.75 1norA12 GLN 7 HB2 0.03 0.11 0.07 -0.04 2.15 2.32 1norA12 GLN 7 HB3 0.01 -0.08 0.13 -0.04 2.02 2.04 1norA12 GLN 7 HG2 0.03 0.13 0.50 -0.04 2.40 3.02 1norA12 GLN 7 HG3 0.07 -0.02 0.13 -0.04 2.39 2.52 1norA12 GLN 7 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 1norA12 GLN 7 HE22 -0.03 -0.11 0.04 -0.04 7.69 7.54 1norA12 SER 8 H -0.03 0.70 0.13 -0.55 8.46 8.71 1norA12 SER 8 HA -0.10 -0.18 0.58 -0.75 4.49 4.04 1norA12 SER 8 HB2 -0.05 0.14 -0.15 -0.04 3.95 3.85 1norA12 SER 8 HB3 -0.07 0.02 0.27 -0.04 3.93 4.11 1norA12 SER 9 H -0.05 0.19 0.34 -0.55 8.46 8.39 1norA12 SER 9 HA -0.08 0.23 0.73 -0.75 4.49 4.62 1norA12 SER 9 HB2 -0.06 -0.06 -0.06 -0.04 3.95 3.72 1norA12 SER 9 HB3 -0.05 -0.03 0.15 -0.04 3.93 3.96 1norA12 GLN 10 H -0.05 0.30 -0.16 -0.55 8.47 8.01 1norA12 GLN 10 HA -0.02 0.02 0.44 -0.75 4.36 4.05 1norA12 GLN 10 HB2 -0.02 -0.11 0.26 -0.04 2.15 2.23 1norA12 GLN 10 HB3 -0.01 0.11 0.17 -0.04 2.02 2.24 1norA12 GLN 10 HG2 -0.01 0.03 0.15 -0.04 2.40 2.53 1norA12 GLN 10 HG3 -0.01 0.00 0.14 -0.04 2.39 2.48 1norA12 GLN 10 HE21 -0.00 0.01 0.08 -0.04 6.97 7.02 1norA12 GLN 10 HE22 0.01 0.01 0.06 -0.04 7.69 7.73 1norA12 PRO 11 HA -0.02 0.17 0.49 -0.51 4.44 4.57 1norA12 PRO 11 HB2 0.01 0.08 -0.01 -0.04 2.28 2.32 1norA12 PRO 11 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1norA12 PRO 11 HG2 0.00 0.01 0.00 -0.04 2.03 2.01 1norA12 PRO 11 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1norA12 PRO 11 HD2 -0.00 0.02 0.20 -0.04 3.68 3.86 1norA12 PRO 11 HD3 -0.01 0.12 0.23 -0.04 3.65 3.95 1norA12 PRO 12 HA 0.10 0.09 0.53 -0.51 4.44 4.65 1norA12 PRO 12 HB2 0.08 0.00 0.07 -0.04 2.28 2.39 1norA12 PRO 12 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 1norA12 PRO 12 HG2 0.02 0.01 0.13 -0.04 2.03 2.15 1norA12 PRO 12 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1norA12 PRO 12 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1norA12 PRO 12 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 1norA12 THR 13 H 0.23 0.27 0.30 -0.55 8.28 8.53 1norA12 THR 13 HA 0.03 0.14 0.79 -0.75 4.39 4.60 1norA12 THR 13 HB 0.03 0.05 0.01 -0.04 4.32 4.37 1norA12 THR 13 HG23 0.02 0.00 -0.27 -0.04 1.22 0.94 1norA12 THR 14 H -0.02 0.23 0.17 -0.55 8.28 8.12 1norA12 THR 14 HA -0.07 0.31 0.78 -0.75 4.39 4.65 1norA12 THR 14 HB -0.12 -0.02 -0.17 -0.04 4.32 3.97 1norA12 THR 14 HG23 -0.26 -0.02 -0.67 -0.04 1.22 0.23 1norA12 LYS 15 H -0.06 0.52 0.21 -0.55 8.42 8.54 1norA12 LYS 15 HA -0.02 0.01 0.55 -0.75 4.32 4.10 1norA12 LYS 15 HB2 -0.01 0.01 0.08 -0.04 1.87 1.92 1norA12 LYS 15 HB3 -0.01 0.08 -0.24 -0.04 1.79 1.57 1norA12 LYS 15 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 1norA12 LYS 15 HG3 -0.02 -0.02 -0.14 -0.04 1.46 1.24 1norA12 LYS 15 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 1norA12 LYS 15 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 1norA12 LYS 15 HE2 -0.00 -0.06 -0.12 -0.04 2.99 2.77 1norA12 LYS 15 HE3 -0.00 0.25 -0.15 -0.04 2.99 3.04 1norA12 THR 16 H -0.02 0.09 0.15 -0.55 8.28 7.95 1norA12 THR 16 HA -0.02 0.30 0.57 -0.75 4.39 4.49 1norA12 THR 16 HB -0.01 -0.09 0.16 -0.04 4.32 4.34 1norA12 THR 16 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.19 1norA12 CYS 17 H -0.01 0.63 0.47 -0.55 8.50 9.04 1norA12 CYS 17 HA 0.00 0.08 0.81 -0.75 4.58 4.72 1norA12 CYS 17 HB2 0.00 0.18 0.18 -0.04 2.97 3.29 1norA12 CYS 17 HB3 0.01 -0.19 0.19 -0.04 2.97 2.94 1norA12 SER 18 H 0.01 0.04 0.14 -0.55 8.46 8.10 1norA12 SER 18 HA 0.01 0.12 0.37 -0.75 4.49 4.24 1norA12 SER 18 HB2 0.01 -0.08 0.20 -0.04 3.95 4.04 1norA12 SER 18 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 1norA12 GLY 19 H 0.01 0.09 0.09 -0.55 8.43 8.08 1norA12 GLY 19 HA2 0.01 0.15 0.42 -0.51 4.01 4.08 1norA12 GLY 19 HA3 0.01 -0.01 0.41 -0.51 4.01 3.91 1norA12 GLU 20 H 0.01 1.17 -0.00 -0.55 8.60 9.23 1norA12 GLU 20 HA 0.02 0.08 0.75 -0.75 4.29 4.38 1norA12 GLU 20 HB2 0.03 0.04 -0.13 -0.04 2.09 1.98 1norA12 GLU 20 HB3 0.02 -0.03 -0.15 -0.04 1.99 1.80 1norA12 GLU 20 HG2 0.03 -0.08 -0.06 -0.04 2.34 2.18 1norA12 GLU 20 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.27 1norA12 THR 21 H 0.02 0.15 0.03 -0.55 8.28 7.93 1norA12 THR 21 HA 0.01 0.25 0.86 -0.75 4.39 4.75 1norA12 THR 21 HB 0.01 0.03 0.19 -0.04 4.32 4.50 1norA12 THR 21 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1norA12 ASN 22 H 0.02 0.25 -0.17 -0.55 8.53 8.09 1norA12 ASN 22 HA 0.03 0.12 0.71 -0.75 4.76 4.87 1norA12 ASN 22 HB2 0.05 -0.16 -0.07 -0.04 2.88 2.67 1norA12 ASN 22 HB3 0.06 0.23 0.09 -0.04 2.79 3.12 1norA12 ASN 22 HD21 0.03 -0.31 -0.46 -0.04 7.03 6.25 1norA12 ASN 22 HD22 0.02 0.06 -0.18 -0.04 7.74 7.60 1norA12 CYS 23 H 0.05 0.64 0.34 -0.55 8.50 8.98 1norA12 CYS 23 HA -0.00 -0.07 1.00 -0.75 4.58 4.74 1norA12 CYS 23 HB2 0.01 -0.11 0.03 -0.04 2.97 2.85 1norA12 CYS 23 HB3 -0.06 0.27 0.31 -0.04 2.97 3.44 1norA12 TYR 24 H -0.27 0.54 0.19 -0.55 8.29 8.20 1norA12 TYR 24 HA 0.09 0.10 0.98 -0.75 4.56 4.98 1norA12 TYR 24 HB2 0.07 0.16 0.17 -0.04 3.06 3.42 1norA12 TYR 24 HB3 0.05 0.20 -0.15 -0.04 2.98 3.04 1norA12 TYR 24 HD2 0.07 0.02 -0.88 -0.04 7.15 6.32 1norA12 TYR 24 HE2 0.06 0.10 -0.21 -0.04 6.85 6.76 1norA12 LYS 25 H 0.37 0.58 0.36 -0.55 8.42 9.17 1norA12 LYS 25 HA 0.25 0.22 1.08 -0.75 4.32 5.11 1norA12 LYS 25 HB2 0.52 -0.06 -0.01 -0.04 1.87 2.28 1norA12 LYS 25 HB3 0.26 0.06 0.05 -0.04 1.79 2.13 1norA12 LYS 25 HG2 0.08 0.01 -0.18 -0.04 1.46 1.33 1norA12 LYS 25 HG3 0.16 -0.08 -0.44 -0.04 1.46 1.05 1norA12 LYS 25 HD2 0.05 0.01 -0.08 -0.04 1.69 1.62 1norA12 LYS 25 HD3 -0.01 -0.12 -0.01 -0.04 1.68 1.51 1norA12 LYS 25 HE2 0.02 0.24 -0.05 -0.04 2.99 3.16 1norA12 LYS 25 HE3 0.07 -0.10 -0.51 -0.04 2.99 2.42 1norA12 LYS 26 H 0.41 0.77 0.39 -0.55 8.42 9.44 1norA12 LYS 26 HA 0.08 0.34 0.92 -0.75 4.32 4.91 1norA12 LYS 26 HB2 0.24 -0.02 -0.01 -0.04 1.87 2.05 1norA12 LYS 26 HB3 0.16 0.03 -0.03 -0.04 1.79 1.92 1norA12 LYS 26 HG2 0.51 -0.05 -0.36 -0.04 1.46 1.51 1norA12 LYS 26 HG3 0.32 0.07 0.01 -0.04 1.46 1.83 1norA12 LYS 26 HD2 0.32 0.02 -0.19 -0.04 1.69 1.80 1norA12 LYS 26 HD3 0.31 -0.03 -0.13 -0.04 1.68 1.78 1norA12 LYS 26 HE2 0.08 0.03 -0.11 -0.04 2.99 2.95 1norA12 LYS 26 HE3 0.19 -0.00 -0.19 -0.04 2.99 2.95 1norA12 TRP 27 H -0.24 0.59 0.34 -0.55 7.97 8.12 1norA12 TRP 27 HA -0.04 0.24 0.87 -0.75 4.62 4.94 1norA12 TRP 27 HB2 -0.09 0.07 0.13 -0.04 3.23 3.30 1norA12 TRP 27 HB3 -0.02 -0.02 -0.06 -0.04 3.23 3.09 1norA12 TRP 27 HD1 0.01 -0.01 -0.19 -0.04 7.22 6.99 1norA12 TRP 27 HE1 0.03 0.00 -0.08 -0.04 10.20 10.11 1norA12 TRP 27 HE3 0.07 -0.08 -0.47 -0.04 7.59 7.07 1norA12 TRP 27 HZ2 0.03 0.01 -0.09 -0.04 7.44 7.36 1norA12 TRP 27 HZ3 0.07 -0.05 -0.34 -0.04 7.13 6.77 1norA12 TRP 27 HH2 0.04 0.03 -0.23 -0.04 7.19 6.99 1norA12 TRP 28 H -0.12 0.68 0.36 -0.55 7.97 8.35 1norA12 TRP 28 HA -0.03 0.04 0.70 -0.75 4.62 4.57 1norA12 TRP 28 HB2 -0.02 0.14 0.19 -0.04 3.23 3.49 1norA12 TRP 28 HB3 -0.06 0.04 -0.13 -0.04 3.23 3.04 1norA12 TRP 28 HD1 0.03 0.17 -0.36 -0.04 7.22 7.02 1norA12 TRP 28 HE1 0.02 -0.04 -0.10 -0.04 10.20 10.05 1norA12 TRP 28 HE3 0.02 -0.01 -0.32 -0.04 7.59 7.24 1norA12 TRP 28 HZ2 0.02 -0.02 -0.05 -0.04 7.44 7.36 1norA12 TRP 28 HZ3 0.05 0.04 -0.19 -0.04 7.13 6.99 1norA12 TRP 28 HH2 0.04 0.01 -0.09 -0.04 7.19 7.11 1norA12 SER 29 H 0.22 0.16 0.21 -0.55 8.46 8.50 1norA12 SER 29 HA 0.04 0.08 0.93 -0.75 4.49 4.79 1norA12 SER 29 HB2 0.08 0.15 0.15 -0.04 3.95 4.29 1norA12 SER 29 HB3 0.11 -0.05 0.11 -0.04 3.93 4.07 1norA12 ASP 30 H 0.07 0.70 0.25 -0.55 8.40 8.87 1norA12 ASP 30 HA 0.22 0.24 0.83 -0.75 4.63 5.17 1norA12 ASP 30 HB2 0.14 -0.18 0.08 -0.04 2.71 2.71 1norA12 ASP 30 HB3 0.21 0.08 -0.01 -0.04 2.70 2.94 1norA12 HIS 31 H 0.24 0.12 0.11 -0.55 8.41 8.33 1norA12 HIS 31 HA 0.04 0.11 0.42 -0.75 4.63 4.44 1norA12 HIS 31 HB2 0.04 -0.05 0.17 -0.04 3.26 3.38 1norA12 HIS 31 HB3 0.03 0.06 0.01 -0.04 3.20 3.26 1norA12 HIS 31 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 1norA12 HIS 31 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 1norA12 ARG 32 H 0.14 0.04 -0.17 -0.55 8.46 7.91 1norA12 ARG 32 HA 0.04 0.25 0.76 -0.75 4.34 4.63 1norA12 ARG 32 HB2 0.07 -0.07 0.03 -0.04 1.90 1.89 1norA12 ARG 32 HB3 0.03 0.01 0.23 -0.04 1.80 2.03 1norA12 ARG 32 HG2 0.02 0.19 0.09 -0.04 1.67 1.93 1norA12 ARG 32 HG3 0.04 -0.04 -0.08 -0.04 1.67 1.55 1norA12 ARG 32 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 1norA12 ARG 32 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1norA12 GLY 33 H 0.05 0.39 -0.16 -0.55 8.43 8.16 1norA12 GLY 33 HA2 -0.00 0.14 0.39 -0.51 4.01 4.03 1norA12 GLY 33 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 1norA12 THR 34 H -0.07 0.25 0.11 -0.55 8.28 8.03 1norA12 THR 34 HA -0.14 0.13 0.82 -0.75 4.39 4.45 1norA12 THR 34 HB -0.06 -0.02 -0.02 -0.04 4.32 4.19 1norA12 THR 34 HG23 -0.02 0.00 -0.21 -0.04 1.22 0.95 1norA12 ILE 35 H -0.64 0.63 0.33 -0.55 8.25 8.02 1norA12 ILE 35 HA -0.38 0.10 0.98 -0.75 4.18 4.13 1norA12 ILE 35 HB -2.53 0.04 0.14 -0.04 1.89 -0.50 1norA12 ILE 35 HG12 -0.12 0.03 -0.01 -0.04 1.49 1.34 1norA12 ILE 35 HG13 -0.25 0.02 -0.10 -0.04 1.21 0.83 1norA12 ILE 35 HG23 -0.83 0.01 -0.10 -0.04 0.93 -0.04 1norA12 ILE 35 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1norA12 ILE 36 H -0.24 0.13 0.35 -0.55 8.25 7.94 1norA12 ILE 36 HA 0.02 0.24 1.13 -0.75 4.18 4.82 1norA12 ILE 36 HB -0.09 0.19 0.19 -0.04 1.89 2.14 1norA12 ILE 36 HG12 -0.11 -0.01 -0.13 -0.04 1.49 1.20 1norA12 ILE 36 HG13 -0.12 -0.18 -0.87 -0.04 1.21 0.00 1norA12 ILE 36 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.87 1norA12 ILE 36 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 1norA12 GLU 37 H 0.16 0.59 0.43 -0.55 8.60 9.24 1norA12 GLU 37 HA 0.05 0.00 0.71 -0.75 4.29 4.30 1norA12 GLU 37 HB2 0.14 -0.04 -0.28 -0.04 2.09 1.87 1norA12 GLU 37 HB3 0.24 0.01 -0.03 -0.04 1.99 2.17 1norA12 GLU 37 HG2 0.08 -0.03 0.27 -0.04 2.34 2.62 1norA12 GLU 37 HG3 0.15 -0.07 0.05 -0.04 2.34 2.43 1norA12 ARG 38 H 0.04 0.29 0.21 -0.55 8.46 8.45 1norA12 ARG 38 HA 0.03 0.12 1.09 -0.75 4.34 4.82 1norA12 ARG 38 HB2 0.00 0.11 -0.11 -0.04 1.90 1.86 1norA12 ARG 38 HB3 -0.04 -0.02 0.15 -0.04 1.80 1.85 1norA12 ARG 38 HG2 -0.01 0.21 -0.34 -0.04 1.67 1.49 1norA12 ARG 38 HG3 0.03 -0.08 -0.12 -0.04 1.67 1.47 1norA12 ARG 38 HD2 0.01 -0.29 -0.57 -0.04 3.22 2.33 1norA12 ARG 38 HD3 -0.05 0.23 -0.21 -0.04 3.22 3.15 1norA12 GLY 39 H -0.41 0.51 0.41 -0.55 8.43 8.39 1norA12 GLY 39 HA2 -0.25 0.12 0.51 -0.51 4.01 3.89 1norA12 GLY 39 HA3 -0.93 0.03 0.34 -0.51 4.01 2.94 1norA12 CYS 40 H -0.15 0.17 0.22 -0.55 8.50 8.19 1norA12 CYS 40 HA -0.09 0.14 1.14 -0.75 4.58 5.01 1norA12 CYS 40 HB2 -0.02 -0.02 0.15 -0.04 2.97 3.04 1norA12 CYS 40 HB3 0.03 -0.02 0.03 -0.04 2.97 2.96 1norA12 GLY 41 H 0.08 0.54 -0.02 -0.55 8.43 8.49 1norA12 GLY 41 HA2 0.10 -0.00 0.18 -0.51 4.01 3.78 1norA12 GLY 41 HA3 0.18 0.14 0.66 -0.51 4.01 4.48 1norA12 CYS 42 H 0.09 0.13 -0.07 -0.55 8.50 8.10 1norA12 CYS 42 HA 0.12 0.19 0.61 -0.75 4.58 4.75 1norA12 CYS 42 HB2 0.08 0.04 -0.18 -0.04 2.97 2.87 1norA12 CYS 42 HB3 0.04 -0.06 0.06 -0.04 2.97 2.98 1norA12 PRO 43 HA -0.10 0.07 0.43 -0.51 4.44 4.34 1norA12 PRO 43 HB2 -0.24 0.12 0.01 -0.04 2.28 2.13 1norA12 PRO 43 HB3 -0.25 0.00 0.04 -0.04 2.02 1.77 1norA12 PRO 43 HG2 -0.63 0.08 -0.14 -0.04 2.03 1.31 1norA12 PRO 43 HG3 -1.29 0.05 -0.11 -0.04 2.03 0.64 1norA12 PRO 43 HD2 -0.21 0.14 -0.03 -0.04 3.68 3.54 1norA12 PRO 43 HD3 -0.31 0.12 -0.32 -0.04 3.65 3.10 1norA12 LYS 44 H -0.10 0.08 0.10 -0.55 8.42 7.95 1norA12 LYS 44 HA -0.05 0.11 0.56 -0.75 4.32 4.19 1norA12 LYS 44 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 1norA12 LYS 44 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 1norA12 LYS 44 HG2 -0.05 0.15 -0.29 -0.04 1.46 1.23 1norA12 LYS 44 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.38 1norA12 LYS 44 HD2 -0.04 -0.03 -0.08 -0.04 1.69 1.49 1norA12 LYS 44 HD3 -0.04 0.04 -0.08 -0.04 1.68 1.57 1norA12 LYS 44 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1norA12 LYS 44 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1norA12 VAL 45 H -0.05 0.12 0.10 -0.55 8.24 7.87 1norA12 VAL 45 HA -0.09 0.08 0.57 -0.75 4.13 3.93 1norA12 VAL 45 HB -0.07 0.07 0.04 -0.04 2.12 2.12 1norA12 VAL 45 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1norA12 VAL 45 HG23 -0.03 -0.02 0.10 -0.04 0.95 0.96 1norA12 LYS 46 H -0.10 0.17 0.16 -0.55 8.42 8.10 1norA12 LYS 46 HA -0.06 0.13 0.71 -0.75 4.32 4.35 1norA12 LYS 46 HB2 -0.07 -0.03 0.04 -0.04 1.87 1.77 1norA12 LYS 46 HB3 -0.09 0.01 0.06 -0.04 1.79 1.73 1norA12 LYS 46 HG2 -0.10 -0.10 -0.34 -0.04 1.46 0.87 1norA12 LYS 46 HG3 -0.08 0.15 -0.06 -0.04 1.46 1.43 1norA12 LYS 46 HD2 -0.10 -0.04 -0.03 -0.04 1.69 1.48 1norA12 LYS 46 HD3 -0.13 -0.04 -0.09 -0.04 1.68 1.38 1norA12 LYS 46 HE2 -0.13 -0.02 -0.06 -0.04 2.99 2.74 1norA12 LYS 46 HE3 -0.09 0.09 -0.01 -0.04 2.99 2.94 1norA12 PRO 47 HA -0.06 0.10 0.55 -0.51 4.44 4.52 1norA12 PRO 47 HB2 -0.04 0.03 0.01 -0.04 2.28 2.23 1norA12 PRO 47 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 1norA12 PRO 47 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 1norA12 PRO 47 HG3 -0.04 0.04 0.09 -0.04 2.03 2.09 1norA12 PRO 47 HD2 -0.06 0.08 0.21 -0.04 3.68 3.88 1norA12 PRO 47 HD3 -0.05 0.19 0.25 -0.04 3.65 4.00 1norA12 GLY 48 H -0.05 0.16 0.17 -0.55 8.43 8.16 1norA12 GLY 48 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.83 1norA12 GLY 48 HA3 -0.05 0.12 0.54 -0.51 4.01 4.11 1norA12 VAL 49 H -0.09 0.20 -0.65 -0.55 8.24 7.16 1norA12 VAL 49 HA -0.06 0.13 0.92 -0.75 4.13 4.37 1norA12 VAL 49 HB -0.12 0.01 -0.11 -0.04 2.12 1.85 1norA12 VAL 49 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.77 1norA12 VAL 49 HG23 -0.17 0.01 -0.27 -0.04 0.95 0.48 1norA12 ASN 50 H -0.27 0.48 0.35 -0.55 8.53 8.54 1norA12 ASN 50 HA -0.53 0.07 0.73 -0.75 4.76 4.28 1norA12 ASN 50 HB2 -2.59 -0.09 0.19 -0.04 2.88 0.35 1norA12 ASN 50 HB3 -2.09 -0.02 0.02 -0.04 2.79 0.66 1norA12 ASN 50 HD21 0.12 0.01 -0.04 -0.04 7.03 7.08 1norA12 ASN 50 HD22 0.10 -0.03 -0.05 -0.04 7.74 7.72 1norA12 LEU 51 H -0.44 0.22 0.25 -0.55 8.37 7.85 1norA12 LEU 51 HA -0.18 0.37 1.03 -0.75 4.35 4.83 1norA12 LEU 51 HB2 -0.16 -0.00 -0.21 -0.04 1.64 1.23 1norA12 LEU 51 HB3 -0.12 -0.08 0.02 -0.04 1.64 1.42 1norA12 LEU 51 HG -0.02 0.03 -0.16 -0.04 1.64 1.45 1norA12 LEU 51 HD13 -0.11 0.07 -0.02 -0.04 0.93 0.83 1norA12 LEU 51 HD23 -0.13 -0.00 -0.50 -0.04 0.89 0.21 1norA12 ASN 52 H 0.22 0.82 0.38 -0.55 8.53 9.40 1norA12 ASN 52 HA 0.19 0.18 0.96 -0.75 4.76 5.33 1norA12 ASN 52 HB2 0.76 -0.00 -0.13 -0.04 2.88 3.47 1norA12 ASN 52 HB3 0.37 -0.11 0.03 -0.04 2.79 3.03 1norA12 ASN 52 HD21 0.39 -0.02 -0.05 -0.04 7.03 7.31 1norA12 ASN 52 HD22 0.15 0.01 0.00 -0.04 7.74 7.86 1norA12 CYS 53 H 0.13 0.22 0.23 -0.55 8.50 8.53 1norA12 CYS 53 HA 0.16 0.27 1.09 -0.75 4.58 5.35 1norA12 CYS 53 HB2 0.07 -0.04 0.07 -0.04 2.97 3.03 1norA12 CYS 53 HB3 0.07 0.01 0.01 -0.04 2.97 3.02 1norA12 CYS 54 H 0.10 0.69 0.44 -0.55 8.50 9.18 1norA12 CYS 54 HA 0.05 0.10 0.67 -0.75 4.58 4.64 1norA12 CYS 54 HB2 0.04 -0.20 0.13 -0.04 2.97 2.91 1norA12 CYS 54 HB3 0.06 0.12 0.02 -0.04 2.97 3.12 1norA12 ARG 55 H 0.03 0.16 0.18 -0.55 8.46 8.29 1norA12 ARG 55 HA 0.03 0.19 1.05 -0.75 4.34 4.86 1norA12 ARG 55 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 1norA12 ARG 55 HB3 0.02 0.12 0.27 -0.04 1.80 2.17 1norA12 ARG 55 HG2 0.04 0.06 -0.28 -0.04 1.67 1.45 1norA12 ARG 55 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.56 1norA12 ARG 55 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1norA12 ARG 55 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1norA12 THR 56 H 0.03 0.03 -0.03 -0.55 8.28 7.75 1norA12 THR 56 HA 0.01 0.20 0.88 -0.75 4.39 4.73 1norA12 THR 56 HB 0.01 0.15 -0.03 -0.04 4.32 4.41 1norA12 THR 56 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 1norA12 ASP 57 H -0.00 0.15 0.12 -0.55 8.40 8.11 1norA12 ASP 57 HA -0.02 0.07 0.36 -0.75 4.63 4.29 1norA12 ASP 57 HB2 -0.01 0.00 0.15 -0.04 2.71 2.80 1norA12 ASP 57 HB3 -0.03 0.05 -0.08 -0.04 2.70 2.60 1norA12 ARG 58 H -0.06 0.46 0.26 -0.55 8.46 8.57 1norA12 ARG 58 HA -0.12 -0.02 0.29 -0.75 4.34 3.74 1norA12 ARG 58 HB2 -0.09 -0.05 -0.39 -0.04 1.90 1.33 1norA12 ARG 58 HB3 -0.01 0.04 0.06 -0.04 1.80 1.85 1norA12 ARG 58 HG2 -1.07 0.01 -0.07 -0.04 1.67 0.50 1norA12 ARG 58 HG3 -0.37 -0.01 -0.14 -0.04 1.67 1.12 1norA12 ARG 58 HD2 -0.07 0.00 -0.10 -0.04 3.22 3.01 1norA12 ARG 58 HD3 0.15 0.01 -0.08 -0.04 3.22 3.26 1norA12 CYS 59 H 0.01 0.23 -0.70 -0.55 8.50 7.50 1norA12 CYS 59 HA 0.03 0.09 0.28 -0.75 4.58 4.23 1norA12 CYS 59 HB2 0.03 -0.06 -0.00 -0.04 2.97 2.90 1norA12 CYS 59 HB3 0.02 -0.03 -0.09 -0.04 2.97 2.83 1norA12 ASN 60 H 0.07 0.00 -0.35 -0.55 8.53 7.70 1norA12 ASN 60 HA 0.04 0.09 0.49 -0.75 4.76 4.63 1norA12 ASN 60 HB2 0.02 0.04 0.03 -0.04 2.88 2.93 1norA12 ASN 60 HB3 0.02 0.03 -0.18 -0.04 2.79 2.63 1norA12 ASN 60 HD21 -0.14 0.24 0.32 -0.04 7.03 7.41 1norA12 ASN 60 HD22 -0.05 -0.11 0.15 -0.04 7.74 7.69 1norA12 ASN 61 H -0.02 0.28 -0.08 -0.55 8.53 8.17 1norA12 ASN 61 HA -0.42 0.20 0.59 -0.75 4.76 4.38 1norA12 ASN 61 HB2 0.05 0.09 -0.20 -0.04 2.88 2.78 1norA12 ASN 61 HB3 -0.03 0.04 -0.06 -0.04 2.79 2.70 1norA12 ASN 61 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.96 1norA12 ASN 61 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.59