============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 10 0.840 41.804 -4.625 8.523 -99.200 -91.000 TRP 26 1.040 46.828 -1.834 18.612 -99.200 -91.000 TRP6 26 1.020 45.128 -3.051 19.710 -99.200 -91.000 HIS 32 0.900 41.033 4.264 26.851 -99.200 -91.000 PHE 36 1.000 44.669 -8.665 24.109 -99.200 -91.000 HIS 41 0.900 49.250 -10.783 23.224 -99.200 -91.000 TYR 50 0.840 47.920 1.198 10.957 -99.200 -91.000 TRP 62 1.040 39.080 -5.600 19.418 -99.200 -91.000 TRP6 62 1.020 40.710 -4.887 20.945 -99.200 -91.000 TYR 64 0.840 43.118 -1.784 24.506 -99.200 -91.000 TYR 72 0.840 35.974 -3.522 23.206 -99.200 -91.000 TYR 74 0.840 33.680 -4.782 18.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pkrA1 GLU 0 HA -0.01 -0.08 0.21 -0.75 4.29 3.66 1pkrA1 GLU 0 HB2 0.04 0.03 0.15 -0.04 2.09 2.27 1pkrA1 GLU 0 HB3 0.20 -0.01 -0.10 -0.04 1.99 2.04 1pkrA1 GLU 0 HG2 0.03 -0.16 0.12 -0.04 2.34 2.29 1pkrA1 GLU 0 HG3 -0.17 0.00 0.21 -0.04 2.34 2.34 1pkrA1 CYS 1 H 0.19 0.34 0.20 -0.55 8.50 8.69 1pkrA1 CYS 1 HA 0.07 0.19 0.49 -0.75 4.58 4.58 1pkrA1 CYS 1 HB2 0.04 0.05 -0.22 -0.04 2.97 2.80 1pkrA1 CYS 1 HB3 0.04 0.08 -0.21 -0.04 2.97 2.84 1pkrA1 LYS 2 H 0.02 0.76 0.28 -0.55 8.42 8.92 1pkrA1 LYS 2 HA 0.08 0.13 0.91 -0.75 4.32 4.69 1pkrA1 LYS 2 HB2 -0.18 0.01 -0.15 -0.04 1.87 1.51 1pkrA1 LYS 2 HB3 -0.05 0.04 -0.08 -0.04 1.79 1.65 1pkrA1 LYS 2 HG2 -0.02 -0.18 -0.15 -0.04 1.46 1.07 1pkrA1 LYS 2 HG3 -0.12 -0.02 -0.02 -0.04 1.46 1.27 1pkrA1 LYS 2 HD2 -0.05 0.08 -0.16 -0.04 1.69 1.52 1pkrA1 LYS 2 HD3 -0.11 0.03 -0.05 -0.04 1.68 1.50 1pkrA1 LYS 2 HE2 -0.04 -0.05 -0.14 -0.04 2.99 2.72 1pkrA1 LYS 2 HE3 -0.03 -0.04 -0.11 -0.04 2.99 2.78 1pkrA1 THR 3 H 0.03 0.28 0.10 -0.55 8.28 8.14 1pkrA1 THR 3 HA 0.01 0.05 0.66 -0.75 4.39 4.35 1pkrA1 THR 3 HB 0.01 0.03 0.06 -0.04 4.32 4.39 1pkrA1 THR 3 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 1pkrA1 GLY 4 H 0.00 0.17 0.15 -0.55 8.43 8.20 1pkrA1 GLY 4 HA2 0.00 0.13 0.34 -0.51 4.01 3.97 1pkrA1 GLY 4 HA3 0.01 0.08 0.62 -0.51 4.01 4.20 1pkrA1 ASN 5 H 0.01 0.16 0.17 -0.55 8.53 8.33 1pkrA1 ASN 5 HA 0.01 0.21 0.40 -0.75 4.76 4.63 1pkrA1 ASN 5 HB2 0.05 0.31 0.14 -0.04 2.88 3.34 1pkrA1 ASN 5 HB3 0.02 0.03 0.08 -0.04 2.79 2.88 1pkrA1 ASN 5 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1pkrA1 ASN 5 HD22 0.04 0.14 -0.38 -0.04 7.74 7.50 1pkrA1 GLY 6 H 0.01 0.01 -0.80 -0.55 8.43 7.11 1pkrA1 GLY 6 HA2 0.03 -0.02 0.22 -0.51 4.01 3.74 1pkrA1 GLY 6 HA3 -0.02 0.16 0.38 -0.51 4.01 4.01 1pkrA1 LYS 7 H 0.02 -0.01 -0.05 -0.55 8.42 7.83 1pkrA1 LYS 7 HA 0.00 0.20 0.44 -0.75 4.32 4.20 1pkrA1 LYS 7 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 1pkrA1 LYS 7 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1pkrA1 LYS 7 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1pkrA1 LYS 7 HG3 -0.01 0.07 -0.17 -0.04 1.46 1.31 1pkrA1 LYS 7 HD2 -0.01 0.03 0.12 -0.04 1.69 1.78 1pkrA1 LYS 7 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1pkrA1 LYS 7 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1pkrA1 LYS 7 HE3 -0.05 0.04 0.07 -0.04 2.99 3.01 1pkrA1 ASN 8 H 0.03 0.02 -0.08 -0.55 8.53 7.95 1pkrA1 ASN 8 HA -0.01 0.27 0.72 -0.75 4.76 4.99 1pkrA1 ASN 8 HB2 0.02 -0.06 0.03 -0.04 2.88 2.83 1pkrA1 ASN 8 HB3 -0.01 0.03 0.14 -0.04 2.79 2.91 1pkrA1 ASN 8 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1pkrA1 ASN 8 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.70 1pkrA1 TYR 9 H 0.12 0.14 -0.62 -0.55 8.29 7.39 1pkrA1 TYR 9 HA -0.03 -0.02 0.42 -0.75 4.56 4.18 1pkrA1 TYR 9 HB2 -0.02 -0.16 0.09 -0.04 3.06 2.93 1pkrA1 TYR 9 HB3 -0.04 0.23 0.14 -0.04 2.98 3.28 1pkrA1 TYR 9 HD2 -0.02 0.28 0.02 -0.04 7.15 7.38 1pkrA1 TYR 9 HE2 -0.03 0.03 -0.13 -0.04 6.85 6.69 1pkrA1 ARG 10 H -0.35 0.12 0.21 -0.55 8.46 7.88 1pkrA1 ARG 10 HA -0.22 0.29 0.87 -0.75 4.34 4.53 1pkrA1 ARG 10 HB2 -0.16 -0.04 0.15 -0.04 1.90 1.81 1pkrA1 ARG 10 HB3 -0.13 -0.02 0.23 -0.04 1.80 1.83 1pkrA1 ARG 10 HG2 -0.08 0.15 -0.14 -0.04 1.67 1.55 1pkrA1 ARG 10 HG3 -0.07 -0.08 -0.01 -0.04 1.67 1.46 1pkrA1 ARG 10 HD2 -0.08 -0.03 0.04 -0.04 3.22 3.11 1pkrA1 ARG 10 HD3 -0.10 0.31 -0.44 -0.04 3.22 2.95 1pkrA1 GLY 11 H -1.91 0.05 -0.19 -0.55 8.43 5.83 1pkrA1 GLY 11 HA2 -0.48 0.11 0.45 -0.51 4.01 3.57 1pkrA1 GLY 11 HA3 -1.10 -0.05 0.30 -0.51 4.01 2.64 1pkrA1 THR 12 H -0.17 0.07 0.14 -0.55 8.28 7.77 1pkrA1 THR 12 HA -1.11 0.30 0.84 -0.75 4.39 3.66 1pkrA1 THR 12 HB -0.22 -0.01 0.05 -0.04 4.32 4.10 1pkrA1 THR 12 HG23 -0.09 -0.01 -0.02 -0.04 1.22 1.05 1pkrA1 MET 13 H 0.07 0.05 -0.00 -0.55 8.47 8.03 1pkrA1 MET 13 HA 0.06 0.06 0.50 -0.75 4.52 4.38 1pkrA1 MET 13 HB2 0.13 0.02 0.01 -0.04 2.15 2.27 1pkrA1 MET 13 HB3 0.07 0.02 -0.02 -0.04 2.03 2.06 1pkrA1 MET 13 HG2 0.12 -0.10 0.03 -0.04 2.63 2.64 1pkrA1 MET 13 HG3 0.06 0.03 -0.07 -0.04 2.56 2.54 1pkrA1 MET 13 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.06 1pkrA1 SER 14 H 0.10 0.08 0.16 -0.55 8.46 8.26 1pkrA1 SER 14 HA 0.18 0.31 0.94 -0.75 4.49 5.17 1pkrA1 SER 14 HB2 0.10 -0.03 0.20 -0.04 3.95 4.18 1pkrA1 SER 14 HB3 0.27 0.00 -0.17 -0.04 3.93 3.99 1pkrA1 LYS 15 H 0.07 0.17 0.09 -0.55 8.42 8.20 1pkrA1 LYS 15 HA 0.03 0.12 0.75 -0.75 4.32 4.47 1pkrA1 LYS 15 HB2 0.03 -0.01 -0.41 -0.04 1.87 1.43 1pkrA1 LYS 15 HB3 0.04 -0.03 -0.18 -0.04 1.79 1.58 1pkrA1 LYS 15 HG2 0.04 -0.11 -0.06 -0.04 1.46 1.29 1pkrA1 LYS 15 HG3 0.03 0.25 -0.24 -0.04 1.46 1.46 1pkrA1 LYS 15 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.62 1pkrA1 LYS 15 HD3 0.03 0.01 -0.09 -0.04 1.68 1.59 1pkrA1 LYS 15 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 1pkrA1 LYS 15 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 1pkrA1 THR 16 H 0.03 0.83 0.18 -0.55 8.28 8.77 1pkrA1 THR 16 HA 0.06 0.24 0.64 -0.75 4.39 4.57 1pkrA1 THR 16 HB 0.04 0.19 -0.03 -0.04 4.32 4.49 1pkrA1 THR 16 HG23 0.02 0.12 -0.16 -0.04 1.22 1.17 1pkrA1 LYS 17 H 0.06 0.72 0.24 -0.55 8.42 8.89 1pkrA1 LYS 17 HA 0.04 0.03 0.38 -0.75 4.32 4.02 1pkrA1 LYS 17 HB2 0.05 0.02 0.02 -0.04 1.87 1.91 1pkrA1 LYS 17 HB3 0.08 0.08 -0.16 -0.04 1.79 1.75 1pkrA1 LYS 17 HG2 0.07 0.01 0.02 -0.04 1.46 1.51 1pkrA1 LYS 17 HG3 0.04 0.01 -0.23 -0.04 1.46 1.24 1pkrA1 LYS 17 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 1pkrA1 LYS 17 HD3 0.10 0.00 -0.06 -0.04 1.68 1.69 1pkrA1 LYS 17 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 1pkrA1 LYS 17 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 1pkrA1 ASN 18 H 0.02 0.02 -0.52 -0.55 8.53 7.52 1pkrA1 ASN 18 HA 0.01 0.25 0.79 -0.75 4.76 5.06 1pkrA1 ASN 18 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 1pkrA1 ASN 18 HB3 0.01 0.04 0.16 -0.04 2.79 2.96 1pkrA1 ASN 18 HD21 0.01 0.00 -0.10 -0.04 7.03 6.90 1pkrA1 ASN 18 HD22 0.01 0.14 -0.20 -0.04 7.74 7.65 1pkrA1 GLY 19 H 0.02 0.47 -0.34 -0.55 8.43 8.04 1pkrA1 GLY 19 HA2 0.02 0.08 0.21 -0.51 4.01 3.80 1pkrA1 GLY 19 HA3 0.02 0.05 0.27 -0.51 4.01 3.84 1pkrA1 ILE 20 H 0.02 -0.03 -0.38 -0.55 8.25 7.30 1pkrA1 ILE 20 HA 0.01 0.16 0.81 -0.75 4.18 4.42 1pkrA1 ILE 20 HB 0.01 0.11 -0.05 -0.04 1.89 1.92 1pkrA1 ILE 20 HG12 0.02 0.10 -0.04 -0.04 1.49 1.53 1pkrA1 ILE 20 HG13 0.01 0.03 0.09 -0.04 1.21 1.30 1pkrA1 ILE 20 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.82 1pkrA1 ILE 20 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1pkrA1 THR 21 H 0.01 0.16 0.14 -0.55 8.28 8.05 1pkrA1 THR 21 HA 0.02 0.05 0.85 -0.75 4.39 4.56 1pkrA1 THR 21 HB 0.02 0.03 0.10 -0.04 4.32 4.43 1pkrA1 THR 21 HG23 0.01 -0.00 0.10 -0.04 1.22 1.29 1pkrA1 CYS 22 H 0.01 0.61 0.33 -0.55 8.50 8.90 1pkrA1 CYS 22 HA -0.03 0.07 0.39 -0.75 4.58 4.26 1pkrA1 CYS 22 HB2 -0.03 0.27 0.11 -0.04 2.97 3.28 1pkrA1 CYS 22 HB3 -0.16 0.03 -0.10 -0.04 2.97 2.70 1pkrA1 GLN 23 H -0.08 0.84 0.10 -0.55 8.47 8.78 1pkrA1 GLN 23 HA -0.05 0.01 0.62 -0.75 4.36 4.19 1pkrA1 GLN 23 HB2 0.01 0.06 -0.25 -0.04 2.15 1.93 1pkrA1 GLN 23 HB3 0.02 -0.06 -0.25 -0.04 2.02 1.69 1pkrA1 GLN 23 HG2 -0.04 0.20 -0.31 -0.04 2.40 2.20 1pkrA1 GLN 23 HG3 -0.04 -0.00 0.08 -0.04 2.39 2.39 1pkrA1 GLN 23 HE21 -0.07 0.46 -0.16 -0.04 6.97 7.16 1pkrA1 GLN 23 HE22 -0.03 0.16 -0.25 -0.04 7.69 7.53 1pkrA1 LYS 24 H -0.05 0.08 0.12 -0.55 8.42 8.02 1pkrA1 LYS 24 HA -0.06 0.18 0.32 -0.75 4.32 4.01 1pkrA1 LYS 24 HB2 0.01 -0.18 0.14 -0.04 1.87 1.81 1pkrA1 LYS 24 HB3 0.03 0.04 0.11 -0.04 1.79 1.92 1pkrA1 LYS 24 HG2 -0.03 0.05 0.06 -0.04 1.46 1.50 1pkrA1 LYS 24 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1pkrA1 LYS 24 HD2 -0.05 -0.06 -0.18 -0.04 1.69 1.37 1pkrA1 LYS 24 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1pkrA1 LYS 24 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1pkrA1 LYS 24 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 1pkrA1 TRP 25 H 0.19 0.38 0.27 -0.55 7.97 8.27 1pkrA1 TRP 25 HA 0.14 0.10 0.43 -0.75 4.62 4.54 1pkrA1 TRP 25 HB2 0.02 0.08 0.03 -0.04 3.23 3.32 1pkrA1 TRP 25 HB3 0.09 -0.02 0.13 -0.04 3.23 3.39 1pkrA1 TRP 25 HD1 -0.05 0.08 -0.26 -0.04 7.22 6.95 1pkrA1 TRP 25 HE1 -0.07 0.73 0.08 -0.04 10.20 10.91 1pkrA1 TRP 25 HE3 0.34 0.19 0.06 -0.04 7.59 8.14 1pkrA1 TRP 25 HZ2 -0.59 -0.01 0.18 -0.04 7.44 6.98 1pkrA1 TRP 25 HZ3 0.21 -0.09 -0.03 -0.04 7.13 7.18 1pkrA1 TRP 25 HH2 -2.29 -0.04 -0.13 -0.04 7.19 4.69 1pkrA1 SER 26 H 0.16 -0.05 -0.31 -0.55 8.46 7.71 1pkrA1 SER 26 HA 0.12 0.09 0.74 -0.75 4.49 4.69 1pkrA1 SER 26 HB2 0.05 -0.00 0.02 -0.04 3.95 3.97 1pkrA1 SER 26 HB3 0.08 -0.02 0.11 -0.04 3.93 4.06 1pkrA1 SER 27 H 0.05 -0.03 -0.17 -0.55 8.46 7.76 1pkrA1 SER 27 HA 0.01 -0.04 0.39 -0.75 4.49 4.10 1pkrA1 SER 27 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.95 1pkrA1 SER 27 HB3 -0.00 0.23 0.19 -0.04 3.93 4.30 1pkrA1 THR 28 H -0.02 0.01 0.13 -0.55 8.28 7.86 1pkrA1 THR 28 HA -0.04 0.37 0.96 -0.75 4.39 4.93 1pkrA1 THR 28 HB -0.03 -0.03 0.16 -0.04 4.32 4.38 1pkrA1 THR 28 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1pkrA1 SER 29 H -0.05 0.26 0.01 -0.55 8.46 8.14 1pkrA1 SER 29 HA -0.10 0.13 0.12 -0.75 4.49 3.89 1pkrA1 SER 29 HB2 -0.07 0.02 0.08 -0.04 3.95 3.94 1pkrA1 SER 29 HB3 -0.05 0.01 -0.23 -0.04 3.93 3.62 1pkrA1 PRO 30 HA -0.16 0.04 0.32 -0.51 4.44 4.14 1pkrA1 PRO 30 HB2 -0.51 0.05 -0.08 -0.04 2.28 1.70 1pkrA1 PRO 30 HB3 -0.19 -0.02 0.08 -0.04 2.02 1.85 1pkrA1 PRO 30 HG2 -0.47 0.04 -0.29 -0.04 2.03 1.28 1pkrA1 PRO 30 HG3 -0.18 0.10 0.00 -0.04 2.03 1.92 1pkrA1 PRO 30 HD2 -0.23 0.25 0.31 -0.04 3.68 3.96 1pkrA1 PRO 30 HD3 -0.13 0.08 0.28 -0.04 3.65 3.84 1pkrA1 HIS 31 H -0.27 0.25 -0.35 -0.55 8.41 7.50 1pkrA1 HIS 31 HA -0.06 0.19 0.90 -0.75 4.63 4.90 1pkrA1 HIS 31 HB2 -0.14 0.03 -0.18 -0.04 3.26 2.94 1pkrA1 HIS 31 HB3 -0.10 -0.04 -0.09 -0.04 3.20 2.93 1pkrA1 HIS 31 HD2 -0.00 0.02 -0.21 -0.04 6.97 6.74 1pkrA1 HIS 31 HE1 0.02 0.02 -0.37 -0.04 7.75 7.37 1pkrA1 ARG 32 H -0.03 0.12 0.05 -0.55 8.46 8.05 1pkrA1 ARG 32 HA -0.09 0.22 0.75 -0.75 4.34 4.48 1pkrA1 ARG 32 HB2 -0.04 0.03 0.02 -0.04 1.90 1.87 1pkrA1 ARG 32 HB3 -0.05 -0.08 0.11 -0.04 1.80 1.74 1pkrA1 ARG 32 HG2 -0.05 0.07 -0.16 -0.04 1.67 1.49 1pkrA1 ARG 32 HG3 -0.04 0.06 0.03 -0.04 1.67 1.68 1pkrA1 ARG 32 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.09 1pkrA1 ARG 32 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1pkrA1 PRO 33 HA -0.92 -0.06 0.45 -0.51 4.44 3.40 1pkrA1 PRO 33 HB2 0.26 0.27 0.09 -0.04 2.28 2.86 1pkrA1 PRO 33 HB3 0.05 -0.08 0.13 -0.04 2.02 2.07 1pkrA1 PRO 33 HG2 0.09 0.20 0.06 -0.04 2.03 2.34 1pkrA1 PRO 33 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 1pkrA1 PRO 33 HD2 -0.06 0.04 0.25 -0.04 3.68 3.88 1pkrA1 PRO 33 HD3 -0.14 0.39 0.24 -0.04 3.65 4.10 1pkrA1 ARG 34 H 0.19 0.10 0.19 -0.55 8.46 8.39 1pkrA1 ARG 34 HA -0.15 0.13 0.51 -0.75 4.34 4.08 1pkrA1 ARG 34 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.90 1pkrA1 ARG 34 HB3 -0.80 -0.01 -0.01 -0.04 1.80 0.95 1pkrA1 ARG 34 HG2 -0.18 -0.01 0.05 -0.04 1.67 1.49 1pkrA1 ARG 34 HG3 -0.09 0.06 0.00 -0.04 1.67 1.60 1pkrA1 ARG 34 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1pkrA1 ARG 34 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 1pkrA1 PHE 35 H 0.35 0.13 -0.10 -0.55 8.34 8.16 1pkrA1 PHE 35 HA -0.14 0.14 0.75 -0.75 4.62 4.62 1pkrA1 PHE 35 HB2 0.19 -0.02 -0.01 -0.04 3.15 3.28 1pkrA1 PHE 35 HB3 -0.36 0.02 -0.01 -0.04 3.06 2.67 1pkrA1 PHE 35 HD2 -0.29 -0.01 -0.04 -0.04 7.28 6.90 1pkrA1 PHE 35 HE2 0.10 0.00 -0.08 -0.04 7.38 7.36 1pkrA1 PHE 35 HZ 0.07 -0.00 -0.09 -0.04 7.32 7.25 1pkrA1 SER 37 H 0.15 0.16 0.17 -0.55 8.46 8.39 1pkrA1 SER 37 HA 0.18 0.25 0.52 -0.75 4.49 4.68 1pkrA1 SER 37 HB2 0.14 0.15 0.20 -0.04 3.95 4.40 1pkrA1 SER 37 HB3 0.16 0.20 -0.30 -0.04 3.93 3.95 1pkrA1 PRO 38 HA -0.00 0.07 0.33 -0.51 4.44 4.33 1pkrA1 PRO 38 HB2 0.03 0.03 -0.06 -0.04 2.28 2.23 1pkrA1 PRO 38 HB3 0.00 0.03 0.04 -0.04 2.02 2.06 1pkrA1 PRO 38 HG2 0.06 -0.00 0.06 -0.04 2.03 2.11 1pkrA1 PRO 38 HG3 0.06 0.31 0.11 -0.04 2.03 2.47 1pkrA1 PRO 38 HD2 0.12 0.18 0.17 -0.04 3.68 4.10 1pkrA1 PRO 38 HD3 0.14 0.22 0.05 -0.04 3.65 4.02 1pkrA1 ALA 39 H 0.07 0.11 -0.34 -0.55 8.40 7.69 1pkrA1 ALA 39 HA 0.03 0.17 0.61 -0.75 4.34 4.39 1pkrA1 ALA 39 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1pkrA1 THR 40 H 0.13 0.08 -0.23 -0.55 8.28 7.71 1pkrA1 THR 40 HA 0.04 0.18 0.83 -0.75 4.39 4.68 1pkrA1 THR 40 HB 0.22 -0.07 0.05 -0.04 4.32 4.48 1pkrA1 THR 40 HG23 0.55 0.02 -0.08 -0.04 1.22 1.67 1pkrA1 HIS 41 H 0.25 0.46 0.01 -0.55 8.41 8.58 1pkrA1 HIS 41 HA 0.01 0.21 0.87 -0.75 4.63 4.96 1pkrA1 HIS 41 HB2 -0.02 -0.02 0.18 -0.04 3.26 3.37 1pkrA1 HIS 41 HB3 -0.04 -0.01 0.12 -0.04 3.20 3.23 1pkrA1 HIS 41 HD2 0.06 0.08 0.04 -0.04 6.97 7.11 1pkrA1 HIS 41 HE1 0.14 0.06 -0.00 -0.04 7.75 7.90 1pkrA1 PRO 42 HA -0.00 0.10 0.43 -0.51 4.44 4.46 1pkrA1 PRO 42 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.23 1pkrA1 PRO 42 HB3 -0.00 0.11 0.11 -0.04 2.02 2.20 1pkrA1 PRO 42 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 1pkrA1 PRO 42 HG3 0.00 0.15 -0.09 -0.04 2.03 2.04 1pkrA1 PRO 42 HD2 -0.04 0.14 -0.05 -0.04 3.68 3.69 1pkrA1 PRO 42 HD3 0.01 0.04 -1.01 -0.04 3.65 2.64 1pkrA1 SER 43 H -0.01 0.14 -0.27 -0.55 8.46 7.78 1pkrA1 SER 43 HA -0.03 0.12 0.52 -0.75 4.49 4.35 1pkrA1 SER 43 HB2 -0.02 0.03 0.09 -0.04 3.95 4.00 1pkrA1 SER 43 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.90 1pkrA1 GLU 44 H -0.04 0.38 -0.41 -0.55 8.60 7.99 1pkrA1 GLU 44 HA -0.10 0.29 0.94 -0.75 4.29 4.66 1pkrA1 GLU 44 HB2 -0.13 0.16 0.08 -0.04 2.09 2.15 1pkrA1 GLU 44 HB3 -0.26 -0.07 0.12 -0.04 1.99 1.74 1pkrA1 GLU 44 HG2 0.03 -0.16 -0.15 -0.04 2.34 2.02 1pkrA1 GLU 44 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 1pkrA1 GLY 45 H -0.10 0.16 -0.14 -0.55 8.43 7.80 1pkrA1 GLY 45 HA2 -0.07 0.00 0.24 -0.51 4.01 3.66 1pkrA1 GLY 45 HA3 -0.10 0.17 0.34 -0.51 4.01 3.91 1pkrA1 LEU 46 H -0.21 0.06 -0.19 -0.55 8.37 7.49 1pkrA1 LEU 46 HA -0.74 0.23 0.32 -0.75 4.35 3.40 1pkrA1 LEU 46 HB2 -0.21 -0.05 -0.07 -0.04 1.64 1.27 1pkrA1 LEU 46 HB3 -0.20 -0.02 0.10 -0.04 1.64 1.48 1pkrA1 LEU 46 HG -1.32 0.06 -0.15 -0.04 1.64 0.19 1pkrA1 LEU 46 HD13 -0.91 0.00 -0.37 -0.04 0.93 -0.39 1pkrA1 LEU 46 HD23 -0.23 -0.07 -0.32 -0.04 0.89 0.23 1pkrA1 GLU 47 H -0.01 0.63 -0.29 -0.55 8.60 8.38 1pkrA1 GLU 47 HA 0.01 0.08 0.79 -0.75 4.29 4.41 1pkrA1 GLU 47 HB2 -0.00 -0.04 -0.03 -0.04 2.09 1.98 1pkrA1 GLU 47 HB3 0.01 -0.03 -0.06 -0.04 1.99 1.87 1pkrA1 GLU 47 HG2 0.15 0.20 0.07 -0.04 2.34 2.72 1pkrA1 GLU 47 HG3 0.28 -0.01 -0.08 -0.04 2.34 2.49 1pkrA1 GLU 48 H -0.05 0.08 0.17 -0.55 8.60 8.25 1pkrA1 GLU 48 HA -0.14 0.01 0.35 -0.75 4.29 3.76 1pkrA1 GLU 48 HB2 -1.47 0.24 0.06 -0.04 2.09 0.88 1pkrA1 GLU 48 HB3 -0.48 -0.08 0.19 -0.04 1.99 1.58 1pkrA1 GLU 48 HG2 -0.27 -0.00 -0.17 -0.04 2.34 1.85 1pkrA1 GLU 48 HG3 -0.25 0.05 -0.03 -0.04 2.34 2.06 1pkrA1 ASN 49 H -0.42 0.15 0.05 -0.55 8.53 7.76 1pkrA1 ASN 49 HA -0.12 0.18 0.58 -0.75 4.76 4.65 1pkrA1 ASN 49 HB2 -0.09 0.09 -0.51 -0.04 2.88 2.33 1pkrA1 ASN 49 HB3 -0.08 -0.14 -0.32 -0.04 2.79 2.22 1pkrA1 ASN 49 HD21 0.02 -0.09 0.06 -0.04 7.03 6.98 1pkrA1 ASN 49 HD22 -0.02 0.45 0.06 -0.04 7.74 8.20 1pkrA1 TYR 50 H 0.06 0.34 -0.13 -0.55 8.29 8.01 1pkrA1 TYR 50 HA 0.10 0.21 0.79 -0.75 4.56 4.91 1pkrA1 TYR 50 HB2 0.16 0.08 -0.06 -0.04 3.06 3.20 1pkrA1 TYR 50 HB3 0.13 0.05 -0.04 -0.04 2.98 3.07 1pkrA1 TYR 50 HD2 0.05 0.05 -0.24 -0.04 7.15 6.97 1pkrA1 TYR 50 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.72 1pkrA1 CYS 51 H 0.28 0.43 0.14 -0.55 8.50 8.80 1pkrA1 CYS 51 HA 0.11 0.18 0.34 -0.75 4.58 4.45 1pkrA1 CYS 51 HB2 0.15 -0.08 0.03 -0.04 2.97 3.03 1pkrA1 CYS 51 HB3 0.04 -0.03 -0.21 -0.04 2.97 2.73 1pkrA1 ARG 52 H 0.06 0.39 0.39 -0.55 8.46 8.75 1pkrA1 ARG 52 HA -0.01 0.26 0.78 -0.75 4.34 4.62 1pkrA1 ARG 52 HB2 -0.63 -0.09 0.03 -0.04 1.90 1.16 1pkrA1 ARG 52 HB3 -0.39 -0.05 0.13 -0.04 1.80 1.46 1pkrA1 ARG 52 HG2 0.15 -0.02 -0.59 -0.04 1.67 1.17 1pkrA1 ARG 52 HG3 -0.45 -0.11 -0.22 -0.04 1.67 0.84 1pkrA1 ARG 52 HD2 -0.11 0.49 0.17 -0.04 3.22 3.73 1pkrA1 ARG 52 HD3 -0.14 0.03 0.10 -0.04 3.22 3.17 1pkrA1 ASN 53 H -0.26 0.30 0.02 -0.55 8.53 8.05 1pkrA1 ASN 53 HA -0.25 0.06 0.58 -0.75 4.76 4.41 1pkrA1 ASN 53 HB2 -0.02 0.13 -0.26 -0.04 2.88 2.68 1pkrA1 ASN 53 HB3 -0.04 0.09 0.04 -0.04 2.79 2.84 1pkrA1 ASN 53 HD21 0.10 0.21 -0.06 -0.04 7.03 7.24 1pkrA1 ASN 53 HD22 0.07 0.33 -0.23 -0.04 7.74 7.87 1pkrA1 PRO 54 HA -0.30 0.17 0.44 -0.51 4.44 4.24 1pkrA1 PRO 54 HB2 -1.33 0.03 -0.13 -0.04 2.28 0.81 1pkrA1 PRO 54 HB3 -0.64 0.05 0.08 -0.04 2.02 1.46 1pkrA1 PRO 54 HG2 -0.57 0.02 -0.06 -0.04 2.03 1.38 1pkrA1 PRO 54 HG3 -1.06 0.09 -0.04 -0.04 2.03 0.98 1pkrA1 PRO 54 HD2 -0.44 0.10 -0.00 -0.04 3.68 3.29 1pkrA1 PRO 54 HD3 -0.80 0.14 -0.20 -0.04 3.65 2.75 1pkrA1 ASP 55 H -0.07 -0.04 -0.62 -0.55 8.40 7.13 1pkrA1 ASP 55 HA -0.06 0.23 0.66 -0.75 4.63 4.71 1pkrA1 ASP 55 HB2 0.04 0.04 0.05 -0.04 2.71 2.80 1pkrA1 ASP 55 HB3 -0.41 0.05 -0.26 -0.04 2.70 2.04 1pkrA1 ASN 56 H -0.00 0.37 -0.14 -0.55 8.53 8.20 1pkrA1 ASN 56 HA 0.04 0.04 0.23 -0.75 4.76 4.31 1pkrA1 ASN 56 HB2 0.01 0.03 -0.09 -0.04 2.88 2.78 1pkrA1 ASN 56 HB3 0.02 0.11 -0.03 -0.04 2.79 2.85 1pkrA1 ASN 56 HD21 0.02 -0.07 0.01 -0.04 7.03 6.95 1pkrA1 ASN 56 HD22 0.02 0.04 0.10 -0.04 7.74 7.86 1pkrA1 ASP 57 H 0.15 -0.04 -0.26 -0.55 8.40 7.71 1pkrA1 ASP 57 HA 0.08 0.12 0.36 -0.75 4.63 4.44 1pkrA1 ASP 57 HB2 0.15 -0.00 -0.01 -0.04 2.71 2.81 1pkrA1 ASP 57 HB3 0.39 0.07 0.05 -0.04 2.70 3.18 1pkrA1 PRO 58 HA 0.02 0.10 0.40 -0.51 4.44 4.45 1pkrA1 PRO 58 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1pkrA1 PRO 58 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1pkrA1 PRO 58 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1pkrA1 PRO 58 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 1pkrA1 PRO 58 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 1pkrA1 PRO 58 HD3 0.04 0.27 0.28 -0.04 3.65 4.20 1pkrA1 GLN 59 H 0.02 0.06 -0.26 -0.55 8.47 7.75 1pkrA1 GLN 59 HA -0.15 0.15 0.70 -0.75 4.36 4.31 1pkrA1 GLN 59 HB2 -0.70 0.00 0.01 -0.04 2.15 1.42 1pkrA1 GLN 59 HB3 -0.79 -0.00 0.09 -0.04 2.02 1.28 1pkrA1 GLN 59 HG2 -0.17 0.05 -0.05 -0.04 2.40 2.18 1pkrA1 GLN 59 HG3 -0.10 -0.09 -0.12 -0.04 2.39 2.04 1pkrA1 GLN 59 HE21 0.11 -0.01 -0.02 -0.04 6.97 7.01 1pkrA1 GLN 59 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 1pkrA1 GLY 60 H 0.10 0.15 -0.36 -0.55 8.43 7.78 1pkrA1 GLY 60 HA2 0.08 0.69 0.38 -0.51 4.01 4.64 1pkrA1 GLY 60 HA3 0.05 0.09 0.60 -0.51 4.01 4.23 1pkrA1 PRO 61 HA -0.02 0.22 0.46 -0.51 4.44 4.59 1pkrA1 PRO 61 HB2 -0.10 -0.10 -0.06 -0.04 2.28 1.98 1pkrA1 PRO 61 HB3 -0.08 0.14 -0.19 -0.04 2.02 1.85 1pkrA1 PRO 61 HG2 -0.31 -0.06 0.03 -0.04 2.03 1.65 1pkrA1 PRO 61 HG3 -0.22 0.08 0.06 -0.04 2.03 1.91 1pkrA1 PRO 61 HD2 -0.03 0.07 0.12 -0.04 3.68 3.80 1pkrA1 PRO 61 HD3 -0.01 0.27 0.11 -0.04 3.65 3.97 1pkrA1 TRP 62 H -0.41 0.70 0.41 -0.55 7.97 8.12 1pkrA1 TRP 62 HA 0.02 0.11 0.82 -0.75 4.62 4.82 1pkrA1 TRP 62 HB2 -0.10 -0.08 -0.09 -0.04 3.23 2.91 1pkrA1 TRP 62 HB3 -0.35 -0.01 -0.24 -0.04 3.23 2.59 1pkrA1 TRP 62 HD1 0.15 0.31 0.03 -0.04 7.22 7.67 1pkrA1 TRP 62 HE1 -0.10 -0.19 -0.02 -0.04 10.20 9.85 1pkrA1 TRP 62 HE3 -0.25 0.00 -0.23 -0.04 7.59 7.07 1pkrA1 TRP 62 HZ2 -0.26 -0.07 -0.09 -0.04 7.44 6.98 1pkrA1 TRP 62 HZ3 -1.19 0.00 -0.18 -0.04 7.13 5.72 1pkrA1 TRP 62 HH2 0.25 -0.02 -0.09 -0.04 7.19 7.29 1pkrA1 CYS 63 H 0.35 0.46 0.26 -0.55 8.50 9.02 1pkrA1 CYS 63 HA -0.67 0.06 0.47 -0.75 4.58 3.69 1pkrA1 CYS 63 HB2 -0.44 0.11 -0.09 -0.04 2.97 2.51 1pkrA1 CYS 63 HB3 -0.08 0.01 -0.36 -0.04 2.97 2.49 1pkrA1 TYR 64 H -0.82 0.20 0.12 -0.55 8.29 7.24 1pkrA1 TYR 64 HA 0.05 0.14 0.62 -0.75 4.56 4.62 1pkrA1 TYR 64 HB2 -0.35 0.07 0.07 -0.04 3.06 2.81 1pkrA1 TYR 64 HB3 0.02 0.11 0.00 -0.04 2.98 3.07 1pkrA1 TYR 64 HD2 -0.02 0.14 -0.04 -0.04 7.15 7.19 1pkrA1 TYR 64 HE2 0.39 -0.03 -0.00 -0.04 6.85 7.17 1pkrA1 THR 65 H 0.16 0.77 0.35 -0.55 8.28 9.01 1pkrA1 THR 65 HA 0.06 0.09 0.57 -0.75 4.39 4.35 1pkrA1 THR 65 HB 0.09 0.60 -0.01 -0.04 4.32 4.96 1pkrA1 THR 65 HG23 0.08 -0.19 0.04 -0.04 1.22 1.10 1pkrA1 THR 66 H 0.06 0.14 0.09 -0.55 8.28 8.02 1pkrA1 THR 66 HA -0.03 0.16 0.74 -0.75 4.39 4.51 1pkrA1 THR 66 HB -0.02 -0.09 0.10 -0.04 4.32 4.28 1pkrA1 THR 66 HG23 -0.01 -0.04 -0.34 -0.04 1.22 0.79 1pkrA1 ASP 67 H 0.09 0.09 -0.02 -0.55 8.40 8.02 1pkrA1 ASP 67 HA 0.01 0.17 0.72 -0.75 4.63 4.77 1pkrA1 ASP 67 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 1pkrA1 ASP 67 HB3 0.04 -0.00 0.14 -0.04 2.70 2.84 1pkrA1 PRO 68 HA -0.07 0.13 0.24 -0.51 4.44 4.23 1pkrA1 PRO 68 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.21 1pkrA1 PRO 68 HB3 -0.06 0.05 0.09 -0.04 2.02 2.05 1pkrA1 PRO 68 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 1pkrA1 PRO 68 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1pkrA1 PRO 68 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 1pkrA1 PRO 68 HD3 -0.03 0.46 0.30 -0.04 3.65 4.34 1pkrA1 GLU 69 H 0.05 0.02 -0.53 -0.55 8.60 7.59 1pkrA1 GLU 69 HA 0.06 0.24 0.79 -0.75 4.29 4.62 1pkrA1 GLU 69 HB2 0.02 -0.04 -0.00 -0.04 2.09 2.03 1pkrA1 GLU 69 HB3 0.01 0.00 0.08 -0.04 1.99 2.05 1pkrA1 GLU 69 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 1pkrA1 GLU 69 HG3 0.02 0.08 -0.20 -0.04 2.34 2.20 1pkrA1 LYS 70 H 0.12 0.77 -0.28 -0.55 8.42 8.48 1pkrA1 LYS 70 HA -0.05 0.10 0.85 -0.75 4.32 4.47 1pkrA1 LYS 70 HB2 -0.01 -0.04 -0.09 -0.04 1.87 1.69 1pkrA1 LYS 70 HB3 0.02 -0.06 0.10 -0.04 1.79 1.81 1pkrA1 LYS 70 HG2 -0.05 -0.10 -0.10 -0.04 1.46 1.18 1pkrA1 LYS 70 HG3 -0.09 0.09 -0.37 -0.04 1.46 1.04 1pkrA1 LYS 70 HD2 -0.13 -0.02 0.09 -0.04 1.69 1.59 1pkrA1 LYS 70 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 1pkrA1 LYS 70 HE2 -0.09 -0.10 0.01 -0.04 2.99 2.77 1pkrA1 LYS 70 HE3 -0.22 0.35 0.18 -0.04 2.99 3.26 1pkrA1 ARG 71 H -0.14 0.13 0.02 -0.55 8.46 7.92 1pkrA1 ARG 71 HA -1.03 0.12 0.35 -0.75 4.34 3.02 1pkrA1 ARG 71 HB2 -0.11 0.01 0.11 -0.04 1.90 1.87 1pkrA1 ARG 71 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.76 1pkrA1 ARG 71 HG2 -0.45 0.02 -0.02 -0.04 1.67 1.18 1pkrA1 ARG 71 HG3 -0.08 0.02 -0.02 -0.04 1.67 1.55 1pkrA1 ARG 71 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 1pkrA1 ARG 71 HD3 0.21 -0.03 -0.13 -0.04 3.22 3.23 1pkrA1 TYR 72 H -0.19 0.14 0.12 -0.55 8.29 7.82 1pkrA1 TYR 72 HA -0.07 0.36 0.83 -0.75 4.56 4.93 1pkrA1 TYR 72 HB2 -0.21 0.05 -0.03 -0.04 3.06 2.83 1pkrA1 TYR 72 HB3 -0.30 -0.03 -0.16 -0.04 2.98 2.45 1pkrA1 TYR 72 HD2 -0.40 -0.03 -0.10 -0.04 7.15 6.57 1pkrA1 TYR 72 HE2 -0.87 0.01 -0.10 -0.04 6.85 5.84 1pkrA1 ASP 73 H 0.13 0.42 0.22 -0.55 8.40 8.62 1pkrA1 ASP 73 HA -0.44 -0.02 0.39 -0.75 4.63 3.80 1pkrA1 ASP 73 HB2 -0.17 0.26 -0.17 -0.04 2.71 2.59 1pkrA1 ASP 73 HB3 -0.04 -0.02 -0.07 -0.04 2.70 2.53 1pkrA1 TYR 74 H 0.03 0.08 0.13 -0.55 8.29 7.97 1pkrA1 TYR 74 HA 0.28 0.24 0.66 -0.75 4.56 4.98 1pkrA1 TYR 74 HB2 0.06 -0.10 0.07 -0.04 3.06 3.05 1pkrA1 TYR 74 HB3 0.10 0.20 0.04 -0.04 2.98 3.28 1pkrA1 TYR 74 HD2 0.16 0.11 -0.22 -0.04 7.15 7.17 1pkrA1 TYR 74 HE2 0.15 0.03 -0.09 -0.04 6.85 6.90 1pkrA1 CYS 75 H 0.22 0.97 0.36 -0.55 8.50 9.50 1pkrA1 CYS 75 HA 0.08 -0.05 0.87 -0.75 4.58 4.72 1pkrA1 CYS 75 HB2 0.03 0.05 -0.06 -0.04 2.97 2.95 1pkrA1 CYS 75 HB3 0.03 -0.03 -0.09 -0.04 2.97 2.83 1pkrA1 ASP 76 H 0.03 0.18 -0.07 -0.55 8.40 8.00 1pkrA1 ASP 76 HA 0.01 0.16 0.64 -0.75 4.63 4.69 1pkrA1 ASP 76 HB2 0.02 0.02 0.05 -0.04 2.71 2.76 1pkrA1 ASP 76 HB3 0.02 -0.00 0.12 -0.04 2.70 2.80 1pkrA1 ILE 77 H -0.05 0.37 -0.04 -0.55 8.25 7.98 1pkrA1 ILE 77 HA -0.06 0.08 0.56 -0.75 4.18 4.01 1pkrA1 ILE 77 HB -0.22 0.02 0.01 -0.04 1.89 1.66 1pkrA1 ILE 77 HG12 -0.19 0.11 -0.15 -0.04 1.49 1.21 1pkrA1 ILE 77 HG13 -0.77 0.04 -0.10 -0.04 1.21 0.34 1pkrA1 ILE 77 HG23 -0.33 0.04 -0.36 -0.04 0.93 0.23 1pkrA1 ILE 77 HD13 -0.08 -0.01 -0.24 -0.04 0.88 0.50 1pkrA1 LEU 78 H -0.00 0.15 0.11 -0.55 8.37 8.08 1pkrA1 LEU 78 HA -0.01 -0.03 0.36 -0.75 4.35 3.91 1pkrA1 LEU 78 HB2 0.02 0.04 0.18 -0.04 1.64 1.84 1pkrA1 LEU 78 HB3 0.01 0.12 0.08 -0.04 1.64 1.81 1pkrA1 LEU 78 HG 0.00 0.00 0.09 -0.04 1.64 1.70 1pkrA1 LEU 78 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1pkrA1 LEU 78 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 1pkrA1 GLU 79 H -0.01 0.08 0.22 -0.55 8.60 8.35 1pkrA1 GLU 79 HA -0.01 0.05 0.56 -0.75 4.29 4.13 1pkrA1 GLU 79 HB2 -0.01 -0.01 0.18 -0.04 2.09 2.22 1pkrA1 GLU 79 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1pkrA1 GLU 79 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1pkrA1 GLU 79 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1pkrA1 CYS 80 H 0.00 0.48 0.34 -0.55 8.50 8.78 1pkrA1 CYS 80 HA 0.01 0.16 0.56 -0.75 4.58 4.56 1pkrA1 CYS 80 HB2 0.03 -0.02 -0.07 -0.04 2.97 2.88 1pkrA1 CYS 80 HB3 0.02 -0.11 -0.06 -0.04 2.97 2.78