============================================================================= 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. PHE 8 1.000 1.863 -9.815 -9.224 -99.200 -91.000 TYR 25 0.840 -2.057 9.829 3.749 -99.200 -91.000 PHE 27 1.000 -2.799 4.201 -1.958 -99.200 -91.000 TRP 31 1.040 -7.171 -5.136 -1.839 -99.200 -91.000 TRP6 31 1.020 -7.978 -3.267 -0.576 -99.200 -91.000 TYR 53 0.840 -13.725 -11.138 2.080 -99.200 -91.000 TYR 56 0.840 -1.896 -5.762 8.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA4 MET 1 HA -0.00 -0.17 0.25 -0.75 4.52 3.85 1jgkA4 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.15 1jgkA4 MET 1 HB3 0.00 0.01 0.12 -0.04 2.03 2.11 1jgkA4 MET 1 HG2 0.01 -0.02 -0.07 -0.04 2.63 2.51 1jgkA4 MET 1 HG3 0.00 0.13 -0.04 -0.04 2.56 2.61 1jgkA4 MET 1 HE3 0.01 -0.00 -0.14 -0.04 2.10 1.93 1jgkA4 LYS 2 H -0.01 0.05 0.14 -0.55 8.42 8.05 1jgkA4 LYS 2 HA 0.00 0.17 0.89 -0.75 4.32 4.62 1jgkA4 LYS 2 HB2 -0.01 -0.10 -0.05 -0.04 1.87 1.67 1jgkA4 LYS 2 HB3 -0.01 0.29 0.10 -0.04 1.79 2.13 1jgkA4 LYS 2 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.28 1jgkA4 LYS 2 HG3 -0.00 0.24 -0.64 -0.04 1.46 1.02 1jgkA4 LYS 2 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.48 1jgkA4 LYS 2 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.51 1jgkA4 LYS 2 HE2 -0.00 -0.12 -0.30 -0.04 2.99 2.53 1jgkA4 LYS 2 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.80 1jgkA4 CYS 3 H -0.01 0.56 0.13 -0.55 8.50 8.64 1jgkA4 CYS 3 HA -0.02 0.11 0.69 -0.75 4.58 4.60 1jgkA4 CYS 3 HB2 -0.00 -0.01 -0.05 -0.04 2.97 2.87 1jgkA4 CYS 3 HB3 -0.03 0.03 -0.12 -0.04 2.97 2.81 1jgkA4 LYS 4 H -0.04 0.21 0.06 -0.55 8.42 8.09 1jgkA4 LYS 4 HA -0.04 0.04 0.54 -0.75 4.32 4.11 1jgkA4 LYS 4 HB2 -0.04 0.02 -0.12 -0.04 1.87 1.68 1jgkA4 LYS 4 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.72 1jgkA4 LYS 4 HG2 -0.05 -0.03 0.13 -0.04 1.46 1.47 1jgkA4 LYS 4 HG3 -0.06 -0.04 -0.11 -0.04 1.46 1.20 1jgkA4 LYS 4 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.52 1jgkA4 LYS 4 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 1jgkA4 LYS 4 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1jgkA4 LYS 4 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1jgkA4 ILE 5 H -0.06 0.43 -0.37 -0.55 8.25 7.71 1jgkA4 ILE 5 HA -0.11 0.06 0.73 -0.75 4.18 4.11 1jgkA4 ILE 5 HB -0.07 0.04 0.30 -0.04 1.89 2.12 1jgkA4 ILE 5 HG12 -0.10 -0.12 -0.29 -0.04 1.49 0.94 1jgkA4 ILE 5 HG13 -0.06 0.19 0.10 -0.04 1.21 1.40 1jgkA4 ILE 5 HG23 -0.11 0.00 0.03 -0.04 0.93 0.81 1jgkA4 ILE 5 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 1jgkA4 CYS 6 H -0.12 0.19 0.07 -0.55 8.50 8.09 1jgkA4 CYS 6 HA -0.12 -0.09 0.86 -0.75 4.58 4.48 1jgkA4 CYS 6 HB2 -0.10 0.04 -0.03 -0.04 2.97 2.84 1jgkA4 CYS 6 HB3 -0.09 0.27 0.11 -0.04 2.97 3.22 1jgkA4 ASN 7 H -0.17 0.56 0.53 -0.55 8.53 8.91 1jgkA4 ASN 7 HA -0.23 0.07 0.43 -0.75 4.76 4.29 1jgkA4 ASN 7 HB2 -0.52 -0.10 -0.62 -0.04 2.88 1.61 1jgkA4 ASN 7 HB3 -1.50 -0.01 -0.01 -0.04 2.79 1.23 1jgkA4 ASN 7 HD21 -0.35 -0.04 0.03 -0.04 7.03 6.63 1jgkA4 ASN 7 HD22 -0.13 0.01 0.15 -0.04 7.74 7.72 1jgkA4 PHE 8 H -0.08 0.17 0.21 -0.55 8.34 8.09 1jgkA4 PHE 8 HA -0.01 0.07 0.39 -0.75 4.62 4.32 1jgkA4 PHE 8 HB2 -0.01 0.16 0.07 -0.04 3.15 3.33 1jgkA4 PHE 8 HB3 -0.01 0.06 0.15 -0.04 3.06 3.22 1jgkA4 PHE 8 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1jgkA4 PHE 8 HE2 0.01 0.04 -0.03 -0.04 7.38 7.36 1jgkA4 PHE 8 HZ 0.01 0.04 -0.02 -0.04 7.32 7.30 1jgkA4 ASP 9 H 0.07 0.07 0.01 -0.55 8.40 8.00 1jgkA4 ASP 9 HA -0.01 0.02 0.25 -0.75 4.63 4.13 1jgkA4 ASP 9 HB2 0.05 0.08 -0.53 -0.04 2.71 2.27 1jgkA4 ASP 9 HB3 0.01 0.02 0.17 -0.04 2.70 2.86 1jgkA4 THR 10 H 0.01 0.08 -1.05 -0.55 8.28 6.77 1jgkA4 THR 10 HA -0.03 0.06 0.31 -0.75 4.39 3.97 1jgkA4 THR 10 HB 0.01 0.30 -0.16 -0.04 4.32 4.43 1jgkA4 THR 10 HG23 0.07 0.05 -0.14 -0.04 1.22 1.16 1jgkA4 CYS 11 H -0.01 0.24 0.05 -0.55 8.50 8.23 1jgkA4 CYS 11 HA -0.07 -0.08 0.96 -0.75 4.58 4.64 1jgkA4 CYS 11 HB2 -0.02 0.08 0.18 -0.04 2.97 3.16 1jgkA4 CYS 11 HB3 -0.03 0.02 0.16 -0.04 2.97 3.07 1jgkA4 ARG 12 H -0.02 0.38 -0.10 -0.55 8.46 8.18 1jgkA4 ARG 12 HA 0.06 0.17 0.56 -0.75 4.34 4.37 1jgkA4 ARG 12 HB2 0.32 0.04 0.00 -0.04 1.90 2.23 1jgkA4 ARG 12 HB3 0.35 0.02 -0.02 -0.04 1.80 2.10 1jgkA4 ARG 12 HG2 0.10 0.02 0.00 -0.04 1.67 1.76 1jgkA4 ARG 12 HG3 0.13 0.01 -0.08 -0.04 1.67 1.69 1jgkA4 ARG 12 HD2 0.15 0.07 0.02 -0.04 3.22 3.42 1jgkA4 ARG 12 HD3 0.24 -0.03 -0.01 -0.04 3.22 3.37 1jgkA4 ALA 13 H -0.09 -0.11 -0.09 -0.55 8.40 7.56 1jgkA4 ALA 13 HA -0.00 0.21 0.68 -0.75 4.34 4.48 1jgkA4 ALA 13 HB3 -0.14 0.00 -0.00 -0.04 1.41 1.23 1jgkA4 GLY 14 H -0.06 -0.13 -0.05 -0.55 8.43 7.64 1jgkA4 GLY 14 HA2 -0.04 -0.05 0.19 -0.51 4.01 3.61 1jgkA4 GLY 14 HA3 -0.02 0.10 0.29 -0.51 4.01 3.87 1jgkA4 GLU 15 H -0.06 0.39 -0.17 -0.55 8.60 8.21 1jgkA4 GLU 15 HA -0.02 0.18 0.62 -0.75 4.29 4.31 1jgkA4 GLU 15 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.04 1jgkA4 GLU 15 HB3 -0.04 -0.08 0.24 -0.04 1.99 2.07 1jgkA4 GLU 15 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1jgkA4 GLU 15 HG3 -0.02 0.04 0.01 -0.04 2.34 2.34 1jgkA4 LEU 16 H -0.02 0.43 0.06 -0.55 8.37 8.29 1jgkA4 LEU 16 HA -0.03 0.20 1.02 -0.75 4.35 4.79 1jgkA4 LEU 16 HB2 -0.03 -0.14 -0.08 -0.04 1.64 1.35 1jgkA4 LEU 16 HB3 -0.02 0.07 0.06 -0.04 1.64 1.70 1jgkA4 LEU 16 HG -0.02 0.12 -0.43 -0.04 1.64 1.27 1jgkA4 LEU 16 HD13 -0.02 -0.02 -0.28 -0.04 0.93 0.56 1jgkA4 LEU 16 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.61 1jgkA4 LYS 17 H -0.02 0.61 0.24 -0.55 8.42 8.70 1jgkA4 LYS 17 HA -0.00 0.18 0.70 -0.75 4.32 4.44 1jgkA4 LYS 17 HB2 -0.01 0.02 -0.28 -0.04 1.87 1.57 1jgkA4 LYS 17 HB3 0.00 -0.03 0.11 -0.04 1.79 1.84 1jgkA4 LYS 17 HG2 0.00 -0.04 0.15 -0.04 1.46 1.53 1jgkA4 LYS 17 HG3 -0.00 0.09 0.15 -0.04 1.46 1.66 1jgkA4 LYS 17 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1jgkA4 LYS 17 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 1jgkA4 LYS 17 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1jgkA4 LYS 17 HE3 0.01 -0.00 0.05 -0.04 2.99 3.00 1jgkA4 VAL 18 H 0.00 0.25 0.21 -0.55 8.24 8.16 1jgkA4 VAL 18 HA 0.01 0.05 0.86 -0.75 4.13 4.30 1jgkA4 VAL 18 HB 0.01 -0.01 0.03 -0.04 2.12 2.10 1jgkA4 VAL 18 HG13 0.01 0.05 0.10 -0.04 0.97 1.09 1jgkA4 VAL 18 HG23 0.00 0.08 -0.36 -0.04 0.95 0.63 1jgkA4 CYS 19 H 0.02 0.32 0.16 -0.55 8.50 8.46 1jgkA4 CYS 19 HA 0.01 0.10 0.49 -0.75 4.58 4.43 1jgkA4 CYS 19 HB2 0.03 -0.09 0.17 -0.04 2.97 3.04 1jgkA4 CYS 19 HB3 0.03 0.17 -0.36 -0.04 2.97 2.77 1jgkA4 ALA 20 H 0.02 0.11 0.08 -0.55 8.40 8.06 1jgkA4 ALA 20 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1jgkA4 ALA 20 HB3 0.05 0.01 -0.12 -0.04 1.41 1.32 1jgkA4 SER 21 H 0.01 -0.08 -0.64 -0.55 8.46 7.21 1jgkA4 SER 21 HA 0.01 0.12 0.32 -0.75 4.49 4.19 1jgkA4 SER 21 HB2 0.01 -0.08 0.03 -0.04 3.95 3.86 1jgkA4 SER 21 HB3 0.00 0.01 -0.08 -0.04 3.93 3.82 1jgkA4 GLY 22 H 0.00 -0.17 -0.75 -0.55 8.43 6.97 1jgkA4 GLY 22 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1jgkA4 GLY 22 HA3 0.01 0.09 0.49 -0.51 4.01 4.08 1jgkA4 GLU 23 H 0.00 0.25 -0.02 -0.55 8.60 8.28 1jgkA4 GLU 23 HA -0.02 0.08 0.39 -0.75 4.29 3.99 1jgkA4 GLU 23 HB2 -0.02 -0.15 -0.64 -0.04 2.09 1.24 1jgkA4 GLU 23 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 1jgkA4 GLU 23 HG2 -0.02 -0.02 0.25 -0.04 2.34 2.51 1jgkA4 GLU 23 HG3 -0.01 0.07 0.14 -0.04 2.34 2.49 1jgkA4 LYS 24 H -0.05 0.00 0.10 -0.55 8.42 7.91 1jgkA4 LYS 24 HA -0.33 0.23 0.87 -0.75 4.32 4.34 1jgkA4 LYS 24 HB2 -0.27 0.25 -0.19 -0.04 1.87 1.62 1jgkA4 LYS 24 HB3 -0.17 -0.01 -0.16 -0.04 1.79 1.41 1jgkA4 LYS 24 HG2 -0.05 -0.15 0.05 -0.04 1.46 1.27 1jgkA4 LYS 24 HG3 -0.05 0.02 -0.17 -0.04 1.46 1.22 1jgkA4 LYS 24 HD2 -0.07 0.06 -0.09 -0.04 1.69 1.55 1jgkA4 LYS 24 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.51 1jgkA4 LYS 24 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.90 1jgkA4 LYS 24 HE3 -0.04 0.05 -0.04 -0.04 2.99 2.92 1jgkA4 TYR 25 H -1.01 0.51 0.33 -0.55 8.29 7.57 1jgkA4 TYR 25 HA 0.04 0.14 0.88 -0.75 4.56 4.86 1jgkA4 TYR 25 HB2 0.04 0.25 -0.16 -0.04 3.06 3.15 1jgkA4 TYR 25 HB3 0.03 -0.06 -0.15 -0.04 2.98 2.75 1jgkA4 TYR 25 HD2 0.06 -0.00 -0.42 -0.04 7.15 6.76 1jgkA4 TYR 25 HE2 0.03 -0.07 -0.28 -0.04 6.85 6.50 1jgkA4 CYS 26 H 0.21 0.51 0.24 -0.55 8.50 8.92 1jgkA4 CYS 26 HA 0.21 0.12 0.77 -0.75 4.58 4.92 1jgkA4 CYS 26 HB2 0.08 -0.13 0.19 -0.04 2.97 3.08 1jgkA4 CYS 26 HB3 0.05 0.01 0.16 -0.04 2.97 3.15 1jgkA4 PHE 27 H 0.21 0.79 0.46 -0.55 8.34 9.24 1jgkA4 PHE 27 HA 0.06 0.19 0.94 -0.75 4.62 5.06 1jgkA4 PHE 27 HB2 0.12 -0.01 -0.05 -0.04 3.15 3.16 1jgkA4 PHE 27 HB3 0.23 -0.04 -0.18 -0.04 3.06 3.03 1jgkA4 PHE 27 HD2 0.06 -0.01 -0.34 -0.04 7.28 6.95 1jgkA4 PHE 27 HE2 0.06 -0.02 -0.31 -0.04 7.38 7.08 1jgkA4 PHE 27 HZ 0.06 0.07 -0.22 -0.04 7.32 7.18 1jgkA4 LYS 28 H 0.02 0.34 0.14 -0.55 8.42 8.37 1jgkA4 LYS 28 HA -0.35 0.22 1.14 -0.75 4.32 4.58 1jgkA4 LYS 28 HB2 -0.09 0.05 0.24 -0.04 1.87 2.03 1jgkA4 LYS 28 HB3 -0.17 -0.03 0.04 -0.04 1.79 1.59 1jgkA4 LYS 28 HG2 -0.21 -0.06 -0.15 -0.04 1.46 0.99 1jgkA4 LYS 28 HG3 -0.12 -0.09 -0.45 -0.04 1.46 0.76 1jgkA4 LYS 28 HD2 -0.07 0.07 -0.07 -0.04 1.69 1.58 1jgkA4 LYS 28 HD3 -0.10 -0.02 -0.06 -0.04 1.68 1.46 1jgkA4 LYS 28 HE2 -0.08 -0.02 -0.05 -0.04 2.99 2.80 1jgkA4 LYS 28 HE3 -0.06 -0.08 -0.12 -0.04 2.99 2.69 1jgkA4 GLU 29 H -0.23 0.55 0.33 -0.55 8.60 8.70 1jgkA4 GLU 29 HA -0.24 0.35 0.97 -0.75 4.29 4.61 1jgkA4 GLU 29 HB2 -0.50 -0.03 0.03 -0.04 2.09 1.54 1jgkA4 GLU 29 HB3 -0.84 -0.02 -0.13 -0.04 1.99 0.95 1jgkA4 GLU 29 HG2 0.06 0.06 -0.26 -0.04 2.34 2.15 1jgkA4 GLU 29 HG3 0.29 -0.05 -0.23 -0.04 2.34 2.31 1jgkA4 SER 30 H -0.39 0.32 0.08 -0.55 8.46 7.93 1jgkA4 SER 30 HA -0.57 0.12 1.18 -0.75 4.49 4.47 1jgkA4 SER 30 HB2 -0.18 0.04 -0.02 -0.04 3.95 3.74 1jgkA4 SER 30 HB3 -0.04 -0.14 0.25 -0.04 3.93 3.96 1jgkA4 TRP 31 H -0.56 0.29 0.07 -0.55 7.97 7.23 1jgkA4 TRP 31 HA 0.03 0.03 0.55 -0.75 4.62 4.48 1jgkA4 TRP 31 HB2 -0.02 -0.11 0.05 -0.04 3.23 3.11 1jgkA4 TRP 31 HB3 -0.02 0.02 -0.04 -0.04 3.23 3.15 1jgkA4 TRP 31 HD1 0.02 -0.06 -0.13 -0.04 7.22 7.00 1jgkA4 TRP 31 HE1 0.04 0.03 -0.15 -0.04 10.20 10.08 1jgkA4 TRP 31 HE3 0.06 0.00 -0.18 -0.04 7.59 7.43 1jgkA4 TRP 31 HZ2 0.10 0.02 -0.12 -0.04 7.44 7.40 1jgkA4 TRP 31 HZ3 0.07 0.01 -0.16 -0.04 7.13 7.01 1jgkA4 TRP 31 HH2 0.09 0.03 -0.13 -0.04 7.19 7.13 1jgkA4 ARG 32 H 0.20 0.09 -0.00 -0.55 8.46 8.20 1jgkA4 ARG 32 HA 0.03 0.13 1.03 -0.75 4.34 4.77 1jgkA4 ARG 32 HB2 0.14 0.15 0.12 -0.04 1.90 2.27 1jgkA4 ARG 32 HB3 0.08 0.08 0.15 -0.04 1.80 2.07 1jgkA4 ARG 32 HG2 0.05 -0.01 0.05 -0.04 1.67 1.73 1jgkA4 ARG 32 HG3 0.07 -0.04 -0.14 -0.04 1.67 1.51 1jgkA4 ARG 32 HD2 0.16 -0.08 -0.00 -0.04 3.22 3.25 1jgkA4 ARG 32 HD3 0.13 0.07 0.15 -0.04 3.22 3.53 1jgkA4 GLU 33 H -0.07 0.41 0.29 -0.55 8.60 8.68 1jgkA4 GLU 33 HA -0.78 0.18 0.87 -0.75 4.29 3.80 1jgkA4 GLU 33 HB2 -0.09 0.08 -0.02 -0.04 2.09 2.02 1jgkA4 GLU 33 HB3 -0.15 -0.17 0.14 -0.04 1.99 1.77 1jgkA4 GLU 33 HG2 -0.23 0.01 -0.05 -0.04 2.34 2.04 1jgkA4 GLU 33 HG3 -0.41 0.03 -0.40 -0.04 2.34 1.52 1jgkA4 ALA 34 H -0.06 0.11 0.19 -0.55 8.40 8.09 1jgkA4 ALA 34 HA 0.03 0.20 0.59 -0.75 4.34 4.41 1jgkA4 ALA 34 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1jgkA4 ARG 35 H -0.02 -0.03 -0.05 -0.55 8.46 7.81 1jgkA4 ARG 35 HA 0.01 0.16 0.58 -0.75 4.34 4.33 1jgkA4 ARG 35 HB2 0.00 -0.09 0.09 -0.04 1.90 1.86 1jgkA4 ARG 35 HB3 0.00 0.01 -0.08 -0.04 1.80 1.69 1jgkA4 ARG 35 HG2 0.01 0.06 0.10 -0.04 1.67 1.80 1jgkA4 ARG 35 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1jgkA4 ARG 35 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1jgkA4 ARG 35 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1jgkA4 GLY 36 H -0.02 0.09 -0.42 -0.55 8.43 7.54 1jgkA4 GLY 36 HA2 0.00 0.10 0.21 -0.51 4.01 3.81 1jgkA4 GLY 36 HA3 0.01 0.06 0.47 -0.51 4.01 4.03 1jgkA4 THR 37 H 0.02 0.22 0.16 -0.55 8.28 8.14 1jgkA4 THR 37 HA 0.03 0.08 0.97 -0.75 4.39 4.72 1jgkA4 THR 37 HB 0.00 -0.06 0.08 -0.04 4.32 4.29 1jgkA4 THR 37 HG23 -0.01 0.05 0.02 -0.04 1.22 1.24 1jgkA4 ARG 38 H 0.12 0.54 0.30 -0.55 8.46 8.86 1jgkA4 ARG 38 HA 0.09 0.13 0.98 -0.75 4.34 4.79 1jgkA4 ARG 38 HB2 0.40 -0.04 0.07 -0.04 1.90 2.29 1jgkA4 ARG 38 HB3 0.32 0.02 0.10 -0.04 1.80 2.21 1jgkA4 ARG 38 HG2 0.11 0.03 -0.49 -0.04 1.67 1.28 1jgkA4 ARG 38 HG3 0.14 -0.01 -0.12 -0.04 1.67 1.64 1jgkA4 ARG 38 HD2 0.15 0.01 -0.01 -0.04 3.22 3.33 1jgkA4 ARG 38 HD3 0.17 -0.03 0.11 -0.04 3.22 3.43 1jgkA4 ILE 39 H 0.02 0.20 0.29 -0.55 8.25 8.21 1jgkA4 ILE 39 HA -0.42 0.21 0.95 -0.75 4.18 4.17 1jgkA4 ILE 39 HB -0.14 0.06 -0.33 -0.04 1.89 1.43 1jgkA4 ILE 39 HG12 -0.20 -0.00 -0.12 -0.04 1.49 1.12 1jgkA4 ILE 39 HG13 -0.26 0.12 -0.07 -0.04 1.21 0.96 1jgkA4 ILE 39 HG23 -0.11 -0.03 -0.12 -0.04 0.93 0.64 1jgkA4 ILE 39 HD13 -0.15 -0.01 -0.16 -0.04 0.88 0.52 1jgkA4 GLU 40 H -0.30 0.73 0.38 -0.55 8.60 8.87 1jgkA4 GLU 40 HA -0.10 0.13 0.78 -0.75 4.29 4.34 1jgkA4 GLU 40 HB2 0.14 -0.09 -0.18 -0.04 2.09 1.92 1jgkA4 GLU 40 HB3 0.10 0.02 -0.02 -0.04 1.99 2.04 1jgkA4 GLU 40 HG2 0.02 0.17 0.28 -0.04 2.34 2.76 1jgkA4 GLU 40 HG3 0.18 -0.06 -0.01 -0.04 2.34 2.41 1jgkA4 ARG 41 H -0.17 0.19 0.26 -0.55 8.46 8.18 1jgkA4 ARG 41 HA -0.62 0.32 1.20 -0.75 4.34 4.48 1jgkA4 ARG 41 HB2 -0.20 -0.05 0.08 -0.04 1.90 1.68 1jgkA4 ARG 41 HB3 -0.27 0.03 0.14 -0.04 1.80 1.65 1jgkA4 ARG 41 HG2 -0.23 0.06 -0.11 -0.04 1.67 1.35 1jgkA4 ARG 41 HG3 -0.20 -0.15 -0.40 -0.04 1.67 0.88 1jgkA4 ARG 41 HD2 -0.14 -0.29 0.09 -0.04 3.22 2.84 1jgkA4 ARG 41 HD3 -0.14 0.10 0.01 -0.04 3.22 3.16 1jgkA4 GLY 42 H -0.68 0.43 0.35 -0.55 8.43 7.98 1jgkA4 GLY 42 HA2 -0.09 0.05 0.30 -0.51 4.01 3.76 1jgkA4 GLY 42 HA3 -0.01 0.12 0.57 -0.51 4.01 4.18 1jgkA4 CYS 43 H 0.30 0.22 0.15 -0.55 8.50 8.61 1jgkA4 CYS 43 HA 0.30 0.16 0.99 -0.75 4.58 5.28 1jgkA4 CYS 43 HB2 0.10 -0.02 0.01 -0.04 2.97 3.02 1jgkA4 CYS 43 HB3 0.08 0.02 0.09 -0.04 2.97 3.12 1jgkA4 ALA 44 H 0.26 0.67 0.33 -0.55 8.40 9.11 1jgkA4 ALA 44 HA -0.20 0.20 0.77 -0.75 4.34 4.35 1jgkA4 ALA 44 HB3 -0.73 -0.02 -0.04 -0.04 1.41 0.58 1jgkA4 ALA 45 H -0.25 0.14 0.14 -0.55 8.40 7.88 1jgkA4 ALA 45 HA -1.23 0.16 0.86 -0.75 4.34 3.37 1jgkA4 ALA 45 HB3 -0.23 0.03 0.02 -0.04 1.41 1.20 1jgkA4 THR 46 H -0.05 -0.09 0.00 -0.55 8.28 7.59 1jgkA4 THR 46 HA 0.09 0.27 0.85 -0.75 4.39 4.84 1jgkA4 THR 46 HB -0.01 -0.09 0.13 -0.04 4.32 4.30 1jgkA4 THR 46 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1jgkA4 CYS 47 H 0.11 -0.07 0.04 -0.55 8.50 8.03 1jgkA4 CYS 47 HA 0.17 -0.04 0.24 -0.75 4.58 4.19 1jgkA4 CYS 47 HB2 0.17 -0.10 -0.32 -0.04 2.97 2.68 1jgkA4 CYS 47 HB3 0.01 0.27 -0.12 -0.04 2.97 3.09 1jgkA4 PRO 48 HA 0.05 0.13 0.37 -0.51 4.44 4.48 1jgkA4 PRO 48 HB2 0.08 0.13 0.01 -0.04 2.28 2.46 1jgkA4 PRO 48 HB3 0.06 0.02 0.02 -0.04 2.02 2.07 1jgkA4 PRO 48 HG2 0.14 0.05 -0.05 -0.04 2.03 2.13 1jgkA4 PRO 48 HG3 0.07 0.01 -0.02 -0.04 2.03 2.05 1jgkA4 PRO 48 HD2 0.11 0.03 0.08 -0.04 3.68 3.86 1jgkA4 PRO 48 HD3 0.06 -0.08 -0.12 -0.04 3.65 3.47 1jgkA4 LYS 49 H 0.04 0.06 0.13 -0.55 8.42 8.10 1jgkA4 LYS 49 HA 0.02 0.20 0.78 -0.75 4.32 4.57 1jgkA4 LYS 49 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1jgkA4 LYS 49 HB3 -0.01 -0.03 0.25 -0.04 1.79 1.96 1jgkA4 LYS 49 HG2 -0.03 0.07 -0.01 -0.04 1.46 1.45 1jgkA4 LYS 49 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 1jgkA4 LYS 49 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1jgkA4 LYS 49 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 1jgkA4 LYS 49 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1jgkA4 LYS 49 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1jgkA4 GLY 50 H 0.02 0.25 0.25 -0.55 8.43 8.40 1jgkA4 GLY 50 HA2 0.10 0.20 0.84 -0.51 4.01 4.65 1jgkA4 GLY 50 HA3 0.13 -0.17 0.44 -0.51 4.01 3.89 1jgkA4 SER 51 H 0.10 -0.08 0.18 -0.55 8.46 8.11 1jgkA4 SER 51 HA 0.04 0.15 0.44 -0.75 4.49 4.37 1jgkA4 SER 51 HB2 0.02 0.06 0.02 -0.04 3.95 4.00 1jgkA4 SER 51 HB3 0.02 0.30 0.00 -0.04 3.93 4.22 1jgkA4 VAL 52 H 0.05 0.08 0.16 -0.55 8.24 7.98 1jgkA4 VAL 52 HA -0.02 0.13 0.41 -0.75 4.13 3.89 1jgkA4 VAL 52 HB 0.04 -0.17 0.24 -0.04 2.12 2.18 1jgkA4 VAL 52 HG13 -0.14 0.03 -0.05 -0.04 0.97 0.76 1jgkA4 VAL 52 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 1jgkA4 TYR 53 H 0.18 -0.09 0.03 -0.55 8.29 7.86 1jgkA4 TYR 53 HA 0.05 0.24 0.76 -0.75 4.56 4.86 1jgkA4 TYR 53 HB2 0.07 -0.15 0.10 -0.04 3.06 3.04 1jgkA4 TYR 53 HB3 0.12 0.02 -0.03 -0.04 2.98 3.06 1jgkA4 TYR 53 HD2 0.04 0.00 0.11 -0.04 7.15 7.25 1jgkA4 TYR 53 HE2 0.02 -0.02 0.03 -0.04 6.85 6.84 1jgkA4 GLY 54 H 0.20 -0.31 -0.19 -0.55 8.43 7.58 1jgkA4 GLY 54 HA2 0.10 0.01 0.18 -0.51 4.01 3.78 1jgkA4 GLY 54 HA3 0.14 0.31 0.81 -0.51 4.01 4.76 1jgkA4 LEU 55 H 0.15 -0.12 0.07 -0.55 8.37 7.92 1jgkA4 LEU 55 HA 0.20 0.41 0.77 -0.75 4.35 4.96 1jgkA4 LEU 55 HB2 0.20 -0.00 -0.03 -0.04 1.64 1.76 1jgkA4 LEU 55 HB3 0.39 0.06 -0.12 -0.04 1.64 1.93 1jgkA4 LEU 55 HG 0.25 -0.36 0.14 -0.04 1.64 1.63 1jgkA4 LEU 55 HD13 0.35 0.04 -0.01 -0.04 0.93 1.26 1jgkA4 LEU 55 HD23 0.52 0.05 -0.15 -0.04 0.89 1.26 1jgkA4 TYR 56 H 0.07 0.66 0.30 -0.55 8.29 8.77 1jgkA4 TYR 56 HA -0.04 0.07 0.55 -0.75 4.56 4.40 1jgkA4 TYR 56 HB2 -0.07 0.08 0.17 -0.04 3.06 3.20 1jgkA4 TYR 56 HB3 -0.13 -0.04 0.20 -0.04 2.98 2.97 1jgkA4 TYR 56 HD2 -0.04 0.03 -0.13 -0.04 7.15 6.97 1jgkA4 TYR 56 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.75 1jgkA4 VAL 57 H -0.10 0.20 0.28 -0.55 8.24 8.07 1jgkA4 VAL 57 HA -0.04 0.20 0.91 -0.75 4.13 4.45 1jgkA4 VAL 57 HB 0.03 -0.04 -0.06 -0.04 2.12 2.01 1jgkA4 VAL 57 HG13 0.03 -0.12 -0.17 -0.04 0.97 0.67 1jgkA4 VAL 57 HG23 -0.04 -0.02 0.07 -0.04 0.95 0.92 1jgkA4 LEU 58 H 0.01 0.31 0.23 -0.55 8.37 8.37 1jgkA4 LEU 58 HA -0.01 0.08 0.66 -0.75 4.35 4.33 1jgkA4 LEU 58 HB2 0.08 0.08 -0.38 -0.04 1.64 1.37 1jgkA4 LEU 58 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.63 1jgkA4 LEU 58 HG -0.01 0.05 -0.08 -0.04 1.64 1.56 1jgkA4 LEU 58 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1jgkA4 LEU 58 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.74 1jgkA4 CYS 59 H -0.06 0.22 0.19 -0.55 8.50 8.31 1jgkA4 CYS 59 HA 0.03 0.18 1.05 -0.75 4.58 5.08 1jgkA4 CYS 59 HB2 -0.13 0.08 -0.02 -0.04 2.97 2.86 1jgkA4 CYS 59 HB3 0.11 -0.24 0.02 -0.04 2.97 2.83 1jgkA4 CYS 60 H 0.04 0.37 0.32 -0.55 8.50 8.68 1jgkA4 CYS 60 HA -0.04 0.17 0.87 -0.75 4.58 4.81 1jgkA4 CYS 60 HB2 -0.01 0.02 -0.16 -0.04 2.97 2.78 1jgkA4 CYS 60 HB3 0.02 -0.22 -0.09 -0.04 2.97 2.64 1jgkA4 THR 61 H 0.01 0.17 0.10 -0.55 8.28 8.00 1jgkA4 THR 61 HA 0.15 0.08 0.48 -0.75 4.39 4.34 1jgkA4 THR 61 HB 0.06 0.01 0.10 -0.04 4.32 4.45 1jgkA4 THR 61 HG23 0.03 0.00 -0.02 -0.04 1.22 1.19 1jgkA4 THR 62 H 0.07 0.16 0.09 -0.55 8.28 8.05 1jgkA4 THR 62 HA 0.03 0.13 0.40 -0.75 4.39 4.20 1jgkA4 THR 62 HB 0.02 0.15 0.01 -0.04 4.32 4.46 1jgkA4 THR 62 HG23 0.02 0.02 -0.06 -0.04 1.22 1.15 1jgkA4 ASP 63 H 0.03 0.71 0.10 -0.55 8.40 8.69 1jgkA4 ASP 63 HA 0.04 -0.12 0.16 -0.75 4.63 3.96 1jgkA4 ASP 63 HB2 0.02 0.05 -0.75 -0.04 2.71 1.99 1jgkA4 ASP 63 HB3 0.01 -0.06 -0.21 -0.04 2.70 2.41 1jgkA4 ASP 64 H 0.03 0.08 -0.02 -0.55 8.40 7.94 1jgkA4 ASP 64 HA -0.01 0.00 0.34 -0.75 4.63 4.21 1jgkA4 ASP 64 HB2 -0.01 -0.11 -0.67 -0.04 2.71 1.88 1jgkA4 ASP 64 HB3 -0.01 -0.12 0.29 -0.04 2.70 2.83 1jgkA4 CYS 65 H -0.00 0.65 0.40 -0.55 8.50 9.00 1jgkA4 CYS 65 HA 0.00 0.01 0.26 -0.75 4.58 4.10 1jgkA4 CYS 65 HB2 -0.01 0.19 0.49 -0.04 2.97 3.60 1jgkA4 CYS 65 HB3 -0.00 -0.05 0.18 -0.04 2.97 3.06 1jgkA4 ASN 66 H -0.01 0.06 0.05 -0.55 8.53 8.09 1jgkA4 ASN 66 HA -0.01 0.08 0.13 -0.75 4.76 4.21 1jgkA4 ASN 66 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 1jgkA4 ASN 66 HB3 -0.01 0.03 0.07 -0.04 2.79 2.84 1jgkA4 ASN 66 HD21 -0.01 0.05 0.19 -0.04 7.03 7.21 1jgkA4 ASN 66 HD22 -0.02 -0.11 0.08 -0.04 7.74 7.65