============================================================================= 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 -6.174 -3.911 -2.705 -99.200 -91.000 TYR 24 0.840 1.147 3.267 3.346 -99.200 -91.000 TRP 27 1.040 6.231 0.131 -6.450 -99.200 -91.000 TRP6 27 1.020 4.761 1.881 -5.908 -99.200 -91.000 TRP 28 1.040 11.671 -3.428 -1.078 -99.200 -91.000 TRP6 28 1.020 9.952 -3.620 0.509 -99.200 -91.000 HIS 31 0.900 21.306 -8.199 -4.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1norA7 LEU 1 HA -0.01 -0.13 0.22 -0.75 4.35 3.68 1norA7 LEU 1 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 1norA7 LEU 1 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1norA7 LEU 1 HG 0.00 -0.06 -0.10 -0.04 1.64 1.44 1norA7 LEU 1 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 1norA7 LEU 1 HD23 0.01 -0.02 -0.45 -0.04 0.89 0.39 1norA7 GLU 2 H -0.02 0.08 0.07 -0.55 8.60 8.18 1norA7 GLU 2 HA -0.03 0.39 0.94 -0.75 4.29 4.84 1norA7 GLU 2 HB2 -0.05 -0.01 -0.15 -0.04 2.09 1.84 1norA7 GLU 2 HB3 -0.04 0.01 -0.07 -0.04 1.99 1.85 1norA7 GLU 2 HG2 -0.06 -0.12 0.13 -0.04 2.34 2.25 1norA7 GLU 2 HG3 -0.11 -0.01 -0.21 -0.04 2.34 1.96 1norA7 CYS 3 H -0.03 0.82 0.39 -0.55 8.50 9.13 1norA7 CYS 3 HA -0.04 -0.02 0.88 -0.75 4.58 4.66 1norA7 CYS 3 HB2 -0.01 0.05 0.04 -0.04 2.97 3.01 1norA7 CYS 3 HB3 -0.01 0.04 -0.01 -0.04 2.97 2.95 1norA7 HIS 4 H 0.04 0.04 0.16 -0.55 8.41 8.10 1norA7 HIS 4 HA -0.03 0.15 0.62 -0.75 4.63 4.61 1norA7 HIS 4 HB2 -0.04 0.05 0.20 -0.04 3.26 3.43 1norA7 HIS 4 HB3 -0.04 0.06 0.03 -0.04 3.20 3.20 1norA7 HIS 4 HD2 -0.04 0.01 -0.55 -0.04 6.97 6.35 1norA7 HIS 4 HE1 -0.03 -0.13 -0.03 -0.04 7.75 7.52 1norA7 ASN 5 H 0.21 0.24 0.33 -0.55 8.53 8.76 1norA7 ASN 5 HA 0.03 0.21 0.85 -0.75 4.76 5.09 1norA7 ASN 5 HB2 0.04 -0.03 -0.20 -0.04 2.88 2.66 1norA7 ASN 5 HB3 0.03 -0.03 -0.13 -0.04 2.79 2.61 1norA7 ASN 5 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 1norA7 ASN 5 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.61 1norA7 GLN 6 H 0.08 0.02 0.24 -0.55 8.47 8.26 1norA7 GLN 6 HA -0.01 -0.00 0.43 -0.75 4.36 4.02 1norA7 GLN 6 HB2 -0.06 -0.07 -0.08 -0.04 2.15 1.89 1norA7 GLN 6 HB3 -0.01 0.12 0.13 -0.04 2.02 2.22 1norA7 GLN 6 HG2 0.08 -0.29 0.31 -0.04 2.40 2.46 1norA7 GLN 6 HG3 -0.14 -0.10 0.09 -0.04 2.39 2.19 1norA7 GLN 6 HE21 -1.28 -0.02 -0.02 -0.04 6.97 5.61 1norA7 GLN 6 HE22 -0.40 -0.02 -0.12 -0.04 7.69 7.11 1norA7 GLN 7 H -0.04 0.13 0.27 -0.55 8.47 8.29 1norA7 GLN 7 HA -0.05 0.14 0.66 -0.75 4.36 4.35 1norA7 GLN 7 HB2 -0.01 0.28 0.37 -0.04 2.15 2.74 1norA7 GLN 7 HB3 -0.01 0.13 -0.01 -0.04 2.02 2.10 1norA7 GLN 7 HG2 0.00 0.03 0.06 -0.04 2.40 2.44 1norA7 GLN 7 HG3 -0.02 -0.13 0.09 -0.04 2.39 2.29 1norA7 GLN 7 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1norA7 GLN 7 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1norA7 SER 8 H -0.07 0.37 0.04 -0.55 8.46 8.25 1norA7 SER 8 HA -0.13 -0.11 0.56 -0.75 4.49 4.06 1norA7 SER 8 HB2 -0.06 0.16 -0.09 -0.04 3.95 3.92 1norA7 SER 8 HB3 -0.08 0.05 0.25 -0.04 3.93 4.11 1norA7 SER 9 H -0.06 0.24 0.37 -0.55 8.46 8.45 1norA7 SER 9 HA -0.08 0.18 0.65 -0.75 4.49 4.49 1norA7 SER 9 HB2 -0.05 0.00 0.21 -0.04 3.95 4.07 1norA7 SER 9 HB3 -0.07 0.04 -0.04 -0.04 3.93 3.83 1norA7 GLN 10 H -0.06 0.23 -0.08 -0.55 8.47 8.01 1norA7 GLN 10 HA -0.03 0.08 0.56 -0.75 4.36 4.21 1norA7 GLN 10 HB2 -0.04 -0.13 0.31 -0.04 2.15 2.25 1norA7 GLN 10 HB3 -0.03 0.11 0.16 -0.04 2.02 2.22 1norA7 GLN 10 HG2 -0.01 0.01 0.13 -0.04 2.40 2.48 1norA7 GLN 10 HG3 -0.02 0.01 0.13 -0.04 2.39 2.47 1norA7 GLN 10 HE21 -0.02 -0.01 0.05 -0.04 6.97 6.95 1norA7 GLN 10 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67 1norA7 PRO 11 HA -0.02 0.16 0.47 -0.51 4.44 4.54 1norA7 PRO 11 HB2 0.00 0.09 -0.00 -0.04 2.28 2.33 1norA7 PRO 11 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1norA7 PRO 11 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.00 1norA7 PRO 11 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1norA7 PRO 11 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 1norA7 PRO 11 HD3 -0.02 0.13 0.24 -0.04 3.65 3.96 1norA7 PRO 12 HA 0.12 0.07 0.53 -0.51 4.44 4.65 1norA7 PRO 12 HB2 0.06 0.01 0.06 -0.04 2.28 2.37 1norA7 PRO 12 HB3 0.07 0.04 0.06 -0.04 2.02 2.15 1norA7 PRO 12 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 1norA7 PRO 12 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1norA7 PRO 12 HD2 0.00 0.08 0.17 -0.04 3.68 3.90 1norA7 PRO 12 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 1norA7 THR 13 H 0.19 0.24 0.29 -0.55 8.28 8.46 1norA7 THR 13 HA 0.03 0.14 0.80 -0.75 4.39 4.60 1norA7 THR 13 HB 0.03 0.06 0.01 -0.04 4.32 4.37 1norA7 THR 13 HG23 0.02 -0.00 -0.35 -0.04 1.22 0.84 1norA7 THR 14 H -0.02 0.23 0.17 -0.55 8.28 8.11 1norA7 THR 14 HA -0.05 0.26 0.83 -0.75 4.39 4.68 1norA7 THR 14 HB -0.10 -0.01 -0.15 -0.04 4.32 4.02 1norA7 THR 14 HG23 -0.25 -0.00 -0.47 -0.04 1.22 0.46 1norA7 LYS 15 H -0.04 0.69 0.29 -0.55 8.42 8.80 1norA7 LYS 15 HA -0.02 0.06 0.57 -0.75 4.32 4.18 1norA7 LYS 15 HB2 -0.00 -0.00 -0.37 -0.04 1.87 1.45 1norA7 LYS 15 HB3 -0.00 0.04 -0.10 -0.04 1.79 1.69 1norA7 LYS 15 HG2 -0.01 -0.16 0.21 -0.04 1.46 1.46 1norA7 LYS 15 HG3 -0.00 0.02 0.08 -0.04 1.46 1.52 1norA7 LYS 15 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1norA7 LYS 15 HD3 0.00 0.15 0.02 -0.04 1.68 1.81 1norA7 LYS 15 HE2 0.00 -0.02 0.05 -0.04 2.99 2.98 1norA7 LYS 15 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1norA7 THR 16 H -0.01 0.12 0.16 -0.55 8.28 8.00 1norA7 THR 16 HA -0.01 0.33 0.80 -0.75 4.39 4.75 1norA7 THR 16 HB -0.01 -0.08 0.15 -0.04 4.32 4.34 1norA7 THR 16 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.13 1norA7 CYS 17 H -0.00 0.65 0.39 -0.55 8.50 8.98 1norA7 CYS 17 HA 0.01 0.09 0.84 -0.75 4.58 4.77 1norA7 CYS 17 HB2 0.01 0.09 0.08 -0.04 2.97 3.11 1norA7 CYS 17 HB3 0.02 -0.05 0.03 -0.04 2.97 2.93 1norA7 SER 18 H 0.01 0.15 0.23 -0.55 8.46 8.30 1norA7 SER 18 HA 0.01 0.22 0.95 -0.75 4.49 4.92 1norA7 SER 18 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 1norA7 SER 18 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 1norA7 GLY 19 H 0.01 0.21 0.10 -0.55 8.43 8.20 1norA7 GLY 19 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 1norA7 GLY 19 HA3 0.01 0.10 0.55 -0.51 4.01 4.16 1norA7 GLU 20 H 0.02 0.43 -0.71 -0.55 8.60 7.79 1norA7 GLU 20 HA 0.02 0.11 0.64 -0.75 4.29 4.31 1norA7 GLU 20 HB2 0.03 0.08 0.08 -0.04 2.09 2.24 1norA7 GLU 20 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 1norA7 GLU 20 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 1norA7 GLU 20 HG3 0.05 0.03 0.01 -0.04 2.34 2.38 1norA7 THR 21 H 0.03 0.12 0.09 -0.55 8.28 7.96 1norA7 THR 21 HA 0.02 0.22 0.68 -0.75 4.39 4.56 1norA7 THR 21 HB 0.01 0.08 -0.21 -0.04 4.32 4.17 1norA7 THR 21 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 1norA7 ASN 22 H 0.04 0.14 0.05 -0.55 8.53 8.22 1norA7 ASN 22 HA 0.05 0.18 0.80 -0.75 4.76 5.04 1norA7 ASN 22 HB2 0.07 -0.15 -0.01 -0.04 2.88 2.75 1norA7 ASN 22 HB3 0.08 0.17 0.06 -0.04 2.79 3.06 1norA7 ASN 22 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1norA7 ASN 22 HD22 0.04 0.01 -0.08 -0.04 7.74 7.67 1norA7 CYS 23 H 0.08 0.62 0.39 -0.55 8.50 9.04 1norA7 CYS 23 HA 0.08 0.18 1.09 -0.75 4.58 5.17 1norA7 CYS 23 HB2 0.04 -0.06 0.04 -0.04 2.97 2.95 1norA7 CYS 23 HB3 0.01 0.03 0.11 -0.04 2.97 3.08 1norA7 TYR 24 H -0.07 0.80 0.43 -0.55 8.29 8.90 1norA7 TYR 24 HA 0.09 0.11 1.02 -0.75 4.56 5.02 1norA7 TYR 24 HB2 0.08 0.15 0.07 -0.04 3.06 3.33 1norA7 TYR 24 HB3 0.06 0.06 -0.11 -0.04 2.98 2.94 1norA7 TYR 24 HD2 0.08 0.12 -0.62 -0.04 7.15 6.69 1norA7 TYR 24 HE2 0.07 0.11 -0.26 -0.04 6.85 6.73 1norA7 LYS 25 H 0.32 0.59 0.39 -0.55 8.42 9.17 1norA7 LYS 25 HA 0.06 0.23 1.13 -0.75 4.32 4.99 1norA7 LYS 25 HB2 0.18 0.07 -0.03 -0.04 1.87 2.06 1norA7 LYS 25 HB3 0.05 -0.08 -0.07 -0.04 1.79 1.64 1norA7 LYS 25 HG2 0.18 -0.04 0.04 -0.04 1.46 1.60 1norA7 LYS 25 HG3 0.36 -0.04 0.04 -0.04 1.46 1.78 1norA7 LYS 25 HD2 -0.06 0.04 0.03 -0.04 1.69 1.66 1norA7 LYS 25 HD3 0.03 0.31 0.17 -0.04 1.68 2.15 1norA7 LYS 25 HE2 -0.40 0.02 -0.06 -0.04 2.99 2.52 1norA7 LYS 25 HE3 -0.14 -0.01 0.01 -0.04 2.99 2.80 1norA7 LYS 26 H 0.32 0.79 0.44 -0.55 8.42 9.42 1norA7 LYS 26 HA 0.26 0.22 0.97 -0.75 4.32 5.01 1norA7 LYS 26 HB2 0.29 0.01 0.02 -0.04 1.87 2.15 1norA7 LYS 26 HB3 0.29 -0.02 -0.01 -0.04 1.79 2.01 1norA7 LYS 26 HG2 0.41 -0.03 -0.22 -0.04 1.46 1.58 1norA7 LYS 26 HG3 0.31 0.00 0.10 -0.04 1.46 1.83 1norA7 LYS 26 HD2 0.33 -0.00 -0.15 -0.04 1.69 1.83 1norA7 LYS 26 HD3 0.37 -0.02 -0.18 -0.04 1.68 1.82 1norA7 LYS 26 HE2 0.40 -0.05 -0.14 -0.04 2.99 3.16 1norA7 LYS 26 HE3 0.46 0.04 -0.17 -0.04 2.99 3.28 1norA7 TRP 27 H -0.16 0.65 0.36 -0.55 7.97 8.28 1norA7 TRP 27 HA -0.01 0.24 0.89 -0.75 4.62 4.99 1norA7 TRP 27 HB2 -0.07 0.02 0.10 -0.04 3.23 3.23 1norA7 TRP 27 HB3 -0.02 0.01 -0.08 -0.04 3.23 3.10 1norA7 TRP 27 HD1 0.01 -0.02 -0.14 -0.04 7.22 7.03 1norA7 TRP 27 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.13 1norA7 TRP 27 HE3 0.07 -0.16 -0.51 -0.04 7.59 6.95 1norA7 TRP 27 HZ2 0.03 -0.00 -0.07 -0.04 7.44 7.36 1norA7 TRP 27 HZ3 0.08 0.08 -0.29 -0.04 7.13 6.95 1norA7 TRP 27 HH2 0.05 0.01 -0.15 -0.04 7.19 7.05 1norA7 TRP 28 H -0.11 0.68 0.34 -0.55 7.97 8.33 1norA7 TRP 28 HA -0.06 0.06 0.71 -0.75 4.62 4.58 1norA7 TRP 28 HB2 -0.04 0.13 0.13 -0.04 3.23 3.41 1norA7 TRP 28 HB3 -0.08 0.03 -0.16 -0.04 3.23 2.98 1norA7 TRP 28 HD1 0.02 0.12 -0.40 -0.04 7.22 6.92 1norA7 TRP 28 HE1 0.02 -0.04 -0.09 -0.04 10.20 10.05 1norA7 TRP 28 HE3 0.02 -0.00 -0.33 -0.04 7.59 7.24 1norA7 TRP 28 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.35 1norA7 TRP 28 HZ3 0.05 0.04 -0.22 -0.04 7.13 6.97 1norA7 TRP 28 HH2 0.03 0.02 -0.11 -0.04 7.19 7.09 1norA7 SER 29 H 0.18 0.18 0.22 -0.55 8.46 8.49 1norA7 SER 29 HA 0.00 0.03 0.96 -0.75 4.49 4.72 1norA7 SER 29 HB2 0.09 0.02 0.13 -0.04 3.95 4.16 1norA7 SER 29 HB3 0.06 0.14 0.18 -0.04 3.93 4.27 1norA7 ASP 30 H 0.04 0.36 0.05 -0.55 8.40 8.31 1norA7 ASP 30 HA 0.23 0.22 0.69 -0.75 4.63 5.01 1norA7 ASP 30 HB2 0.14 -0.23 0.14 -0.04 2.71 2.73 1norA7 ASP 30 HB3 0.21 0.08 -0.02 -0.04 2.70 2.92 1norA7 HIS 31 H 0.25 0.11 0.09 -0.55 8.41 8.31 1norA7 HIS 31 HA 0.04 0.10 0.38 -0.75 4.63 4.39 1norA7 HIS 31 HB2 0.04 -0.06 0.17 -0.04 3.26 3.37 1norA7 HIS 31 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 1norA7 HIS 31 HD2 0.04 -0.01 0.03 -0.04 6.97 6.99 1norA7 HIS 31 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 1norA7 ARG 32 H 0.14 0.04 -0.15 -0.55 8.46 7.93 1norA7 ARG 32 HA 0.04 0.27 0.80 -0.75 4.34 4.69 1norA7 ARG 32 HB2 0.05 0.05 -0.04 -0.04 1.90 1.91 1norA7 ARG 32 HB3 0.06 -0.05 0.11 -0.04 1.80 1.88 1norA7 ARG 32 HG2 0.02 -0.03 0.15 -0.04 1.67 1.77 1norA7 ARG 32 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 1norA7 ARG 32 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 1norA7 ARG 32 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1norA7 GLY 33 H 0.04 0.42 -0.23 -0.55 8.43 8.12 1norA7 GLY 33 HA2 -0.01 0.15 0.39 -0.51 4.01 4.04 1norA7 GLY 33 HA3 -0.01 0.02 0.31 -0.51 4.01 3.83 1norA7 THR 34 H -0.08 0.24 0.10 -0.55 8.28 8.00 1norA7 THR 34 HA -0.15 0.09 0.80 -0.75 4.39 4.38 1norA7 THR 34 HB -0.06 -0.01 -0.01 -0.04 4.32 4.20 1norA7 THR 34 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 1norA7 ILE 35 H -0.66 0.65 0.34 -0.55 8.25 8.02 1norA7 ILE 35 HA -0.39 0.10 1.00 -0.75 4.18 4.13 1norA7 ILE 35 HB -2.57 0.05 0.14 -0.04 1.89 -0.53 1norA7 ILE 35 HG12 -0.35 -0.12 -0.12 -0.04 1.49 0.86 1norA7 ILE 35 HG13 -0.13 0.02 -0.02 -0.04 1.21 1.04 1norA7 ILE 35 HG23 -0.65 0.01 -0.07 -0.04 0.93 0.17 1norA7 ILE 35 HD13 -0.14 0.03 -0.02 -0.04 0.88 0.71 1norA7 ILE 36 H -0.26 0.14 0.37 -0.55 8.25 7.95 1norA7 ILE 36 HA -0.00 0.31 1.14 -0.75 4.18 4.88 1norA7 ILE 36 HB -0.09 -0.03 0.23 -0.04 1.89 1.95 1norA7 ILE 36 HG12 -0.06 0.02 -0.06 -0.04 1.49 1.35 1norA7 ILE 36 HG13 -0.03 0.03 -0.58 -0.04 1.21 0.59 1norA7 ILE 36 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.86 1norA7 ILE 36 HD13 -0.11 0.07 -0.07 -0.04 0.88 0.72 1norA7 GLU 37 H 0.14 0.86 0.46 -0.55 8.60 9.51 1norA7 GLU 37 HA 0.02 0.04 0.73 -0.75 4.29 4.33 1norA7 GLU 37 HB2 0.21 -0.07 -0.28 -0.04 2.09 1.90 1norA7 GLU 37 HB3 0.17 0.01 -0.08 -0.04 1.99 2.06 1norA7 GLU 37 HG2 0.05 0.02 0.25 -0.04 2.34 2.63 1norA7 GLU 37 HG3 0.14 -0.06 -0.00 -0.04 2.34 2.38 1norA7 ARG 38 H -0.02 0.31 0.21 -0.55 8.46 8.41 1norA7 ARG 38 HA -0.19 0.19 1.01 -0.75 4.34 4.59 1norA7 ARG 38 HB2 -0.04 0.09 -0.08 -0.04 1.90 1.82 1norA7 ARG 38 HB3 -0.05 -0.03 0.08 -0.04 1.80 1.76 1norA7 ARG 38 HG2 -0.05 0.01 -0.51 -0.04 1.67 1.07 1norA7 ARG 38 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 1norA7 ARG 38 HD2 -0.03 -0.27 -0.53 -0.04 3.22 2.35 1norA7 ARG 38 HD3 -0.14 0.13 -0.22 -0.04 3.22 2.95 1norA7 GLY 39 H -0.43 0.58 0.40 -0.55 8.43 8.44 1norA7 GLY 39 HA2 -0.09 0.17 0.44 -0.51 4.01 4.03 1norA7 GLY 39 HA3 -0.17 0.06 0.45 -0.51 4.01 3.84 1norA7 CYS 40 H 0.00 0.11 0.21 -0.55 8.50 8.27 1norA7 CYS 40 HA 0.07 0.21 0.98 -0.75 4.58 5.08 1norA7 CYS 40 HB2 0.05 -0.04 0.16 -0.04 2.97 3.09 1norA7 CYS 40 HB3 0.06 -0.07 0.17 -0.04 2.97 3.10 1norA7 GLY 41 H 0.13 0.43 0.19 -0.55 8.43 8.63 1norA7 GLY 41 HA2 0.09 -0.03 0.27 -0.51 4.01 3.83 1norA7 GLY 41 HA3 0.15 0.14 0.66 -0.51 4.01 4.46 1norA7 CYS 42 H -0.03 0.12 -0.08 -0.55 8.50 7.97 1norA7 CYS 42 HA -0.25 0.14 0.43 -0.75 4.58 4.15 1norA7 CYS 42 HB2 0.02 0.07 -0.23 -0.04 2.97 2.80 1norA7 CYS 42 HB3 -0.03 -0.06 0.02 -0.04 2.97 2.87 1norA7 PRO 43 HA -0.16 0.08 0.43 -0.51 4.44 4.29 1norA7 PRO 43 HB2 -0.19 0.12 -0.04 -0.04 2.28 2.13 1norA7 PRO 43 HB3 -0.17 0.01 0.03 -0.04 2.02 1.84 1norA7 PRO 43 HG2 -0.62 0.06 -0.17 -0.04 2.03 1.26 1norA7 PRO 43 HG3 -0.70 0.06 -0.11 -0.04 2.03 1.24 1norA7 PRO 43 HD2 -1.17 0.11 -0.07 -0.04 3.68 2.51 1norA7 PRO 43 HD3 -1.54 0.14 -0.19 -0.04 3.65 2.02 1norA7 LYS 44 H -0.10 0.09 0.09 -0.55 8.42 7.94 1norA7 LYS 44 HA -0.08 0.11 0.65 -0.75 4.32 4.25 1norA7 LYS 44 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.83 1norA7 LYS 44 HB3 -0.06 0.05 -0.12 -0.04 1.79 1.62 1norA7 LYS 44 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 1norA7 LYS 44 HG3 -0.05 0.05 -0.03 -0.04 1.46 1.39 1norA7 LYS 44 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.58 1norA7 LYS 44 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.59 1norA7 LYS 44 HE2 -0.05 0.06 -0.09 -0.04 2.99 2.87 1norA7 LYS 44 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1norA7 VAL 45 H -0.07 0.14 0.10 -0.55 8.24 7.86 1norA7 VAL 45 HA -0.09 0.07 0.49 -0.75 4.13 3.84 1norA7 VAL 45 HB -0.06 0.03 0.05 -0.04 2.12 2.10 1norA7 VAL 45 HG13 -0.04 -0.02 0.13 -0.04 0.97 1.00 1norA7 VAL 45 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.83 1norA7 LYS 46 H -0.09 0.16 0.17 -0.55 8.42 8.10 1norA7 LYS 46 HA -0.07 0.14 0.67 -0.75 4.32 4.31 1norA7 LYS 46 HB2 -0.11 -0.03 0.04 -0.04 1.87 1.73 1norA7 LYS 46 HB3 -0.09 0.06 0.06 -0.04 1.79 1.78 1norA7 LYS 46 HG2 -0.07 -0.01 -0.14 -0.04 1.46 1.20 1norA7 LYS 46 HG3 -0.08 0.09 -0.05 -0.04 1.46 1.37 1norA7 LYS 46 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.52 1norA7 LYS 46 HD3 -0.09 0.02 -0.01 -0.04 1.68 1.56 1norA7 LYS 46 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1norA7 LYS 46 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1norA7 PRO 47 HA -0.06 0.08 0.56 -0.51 4.44 4.52 1norA7 PRO 47 HB2 -0.04 0.03 0.03 -0.04 2.28 2.25 1norA7 PRO 47 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1norA7 PRO 47 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 1norA7 PRO 47 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 1norA7 PRO 47 HD2 -0.07 0.08 0.21 -0.04 3.68 3.86 1norA7 PRO 47 HD3 -0.05 0.16 0.24 -0.04 3.65 3.96 1norA7 GLY 48 H -0.06 0.20 0.14 -0.55 8.43 8.16 1norA7 GLY 48 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 1norA7 GLY 48 HA3 -0.06 0.19 0.79 -0.51 4.01 4.43 1norA7 VAL 49 H -0.10 0.22 -0.54 -0.55 8.24 7.27 1norA7 VAL 49 HA -0.04 0.12 0.94 -0.75 4.13 4.40 1norA7 VAL 49 HB -0.15 -0.02 -0.04 -0.04 2.12 1.87 1norA7 VAL 49 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.70 1norA7 VAL 49 HG23 -0.33 -0.01 -0.16 -0.04 0.95 0.41 1norA7 ASN 50 H -0.26 0.46 0.39 -0.55 8.53 8.58 1norA7 ASN 50 HA -0.44 0.08 0.73 -0.75 4.76 4.38 1norA7 ASN 50 HB2 -2.10 0.10 0.25 -0.04 2.88 1.09 1norA7 ASN 50 HB3 -1.86 -0.02 0.04 -0.04 2.79 0.90 1norA7 ASN 50 HD21 -0.86 -0.03 -0.07 -0.04 7.03 6.04 1norA7 ASN 50 HD22 -0.04 -0.03 0.01 -0.04 7.74 7.64 1norA7 LEU 51 H -0.33 0.25 0.25 -0.55 8.37 7.98 1norA7 LEU 51 HA -0.03 0.29 0.89 -0.75 4.35 4.74 1norA7 LEU 51 HB2 -0.01 0.05 -0.08 -0.04 1.64 1.56 1norA7 LEU 51 HB3 -0.10 -0.05 -0.10 -0.04 1.64 1.35 1norA7 LEU 51 HG -0.01 -0.03 -0.47 -0.04 1.64 1.08 1norA7 LEU 51 HD13 0.05 0.03 -0.17 -0.04 0.93 0.80 1norA7 LEU 51 HD23 -0.13 0.04 -0.49 -0.04 0.89 0.26 1norA7 ASN 52 H 0.29 0.78 0.37 -0.55 8.53 9.43 1norA7 ASN 52 HA 0.12 0.12 0.91 -0.75 4.76 5.16 1norA7 ASN 52 HB2 0.37 0.00 -0.10 -0.04 2.88 3.11 1norA7 ASN 52 HB3 0.35 -0.04 0.08 -0.04 2.79 3.14 1norA7 ASN 52 HD21 0.21 -0.02 0.01 -0.04 7.03 7.19 1norA7 ASN 52 HD22 0.12 -0.01 0.03 -0.04 7.74 7.83 1norA7 CYS 53 H 0.10 0.18 0.21 -0.55 8.50 8.44 1norA7 CYS 53 HA 0.19 0.20 1.08 -0.75 4.58 5.30 1norA7 CYS 53 HB2 0.05 -0.03 0.10 -0.04 2.97 3.04 1norA7 CYS 53 HB3 0.07 0.04 0.03 -0.04 2.97 3.06 1norA7 CYS 54 H 0.12 0.64 0.41 -0.55 8.50 9.13 1norA7 CYS 54 HA 0.06 0.09 0.67 -0.75 4.58 4.65 1norA7 CYS 54 HB2 0.05 -0.21 0.12 -0.04 2.97 2.89 1norA7 CYS 54 HB3 0.07 0.11 0.06 -0.04 2.97 3.16 1norA7 ARG 55 H 0.04 0.17 0.17 -0.55 8.46 8.29 1norA7 ARG 55 HA 0.04 0.17 0.98 -0.75 4.34 4.78 1norA7 ARG 55 HB2 0.02 -0.02 0.12 -0.04 1.90 1.99 1norA7 ARG 55 HB3 0.02 0.10 0.26 -0.04 1.80 2.14 1norA7 ARG 55 HG2 0.03 0.07 -0.03 -0.04 1.67 1.70 1norA7 ARG 55 HG3 0.04 -0.10 -0.14 -0.04 1.67 1.43 1norA7 ARG 55 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 1norA7 ARG 55 HD3 0.02 0.00 0.04 -0.04 3.22 3.24 1norA7 THR 56 H 0.04 0.05 -0.13 -0.55 8.28 7.68 1norA7 THR 56 HA 0.01 0.17 0.81 -0.75 4.39 4.63 1norA7 THR 56 HB 0.01 0.15 -0.05 -0.04 4.32 4.39 1norA7 THR 56 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 1norA7 ASP 57 H 0.00 0.14 0.13 -0.55 8.40 8.12 1norA7 ASP 57 HA -0.01 0.09 0.41 -0.75 4.63 4.36 1norA7 ASP 57 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 1norA7 ASP 57 HB3 -0.03 0.05 -0.07 -0.04 2.70 2.60 1norA7 ARG 58 H -0.05 0.55 0.31 -0.55 8.46 8.72 1norA7 ARG 58 HA -0.12 -0.05 0.27 -0.75 4.34 3.68 1norA7 ARG 58 HB2 -0.20 -0.01 -0.18 -0.04 1.90 1.47 1norA7 ARG 58 HB3 -0.08 0.14 -0.11 -0.04 1.80 1.71 1norA7 ARG 58 HG2 -0.06 0.00 -0.02 -0.04 1.67 1.55 1norA7 ARG 58 HG3 -1.27 -0.01 -0.11 -0.04 1.67 0.24 1norA7 ARG 58 HD2 -0.10 0.01 -0.11 -0.04 3.22 2.99 1norA7 ARG 58 HD3 0.09 -0.01 -0.08 -0.04 3.22 3.18 1norA7 CYS 59 H 0.02 0.31 -0.55 -0.55 8.50 7.73 1norA7 CYS 59 HA 0.03 0.10 0.29 -0.75 4.58 4.25 1norA7 CYS 59 HB2 0.04 -0.05 0.01 -0.04 2.97 2.93 1norA7 CYS 59 HB3 0.03 -0.04 -0.13 -0.04 2.97 2.79 1norA7 ASN 60 H 0.07 -0.03 -0.43 -0.55 8.53 7.59 1norA7 ASN 60 HA 0.05 0.14 0.49 -0.75 4.76 4.69 1norA7 ASN 60 HB2 -0.01 0.07 -0.06 -0.04 2.88 2.83 1norA7 ASN 60 HB3 0.02 -0.03 -0.40 -0.04 2.79 2.34 1norA7 ASN 60 HD21 -0.12 0.24 0.26 -0.04 7.03 7.37 1norA7 ASN 60 HD22 -0.01 -0.14 0.08 -0.04 7.74 7.63 1norA7 ASN 61 H -0.02 0.33 -0.14 -0.55 8.53 8.16 1norA7 ASN 61 HA -0.31 0.16 0.36 -0.75 4.76 4.21 1norA7 ASN 61 HB2 -0.18 -0.02 -0.04 -0.04 2.88 2.60 1norA7 ASN 61 HB3 0.27 0.09 -0.39 -0.04 2.79 2.72 1norA7 ASN 61 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.93 1norA7 ASN 61 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.62