============================================================================= 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. HIS 11 0.900 3.068 2.352 11.662 -99.200 -91.000 PHE 54 1.000 -7.163 2.829 2.410 -99.200 -91.000 TRP 56 1.040 -6.234 3.229 -5.434 -99.200 -91.000 TRP6 56 1.020 -7.600 4.716 -6.725 -99.200 -91.000 HIS 57 0.900 0.305 7.368 -1.767 -99.200 -91.000 HIS 58 0.900 4.100 1.420 -1.073 -99.200 -91.000 PHE 60 1.000 7.838 0.579 -6.145 -99.200 -91.000 PHE 69 1.000 0.727 10.300 -5.355 -99.200 -91.000 PHE 70 1.000 -10.055 9.588 -5.915 -99.200 -91.000 HIS 71 0.900 -10.359 12.828 0.128 -99.200 -91.000 PHE 77 1.000 -22.296 14.636 1.391 -99.200 -91.000 PHE 78 1.000 -24.134 20.319 6.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA15 MET 1 HA 0.00 -0.02 0.08 -0.75 4.52 3.83 2jorA15 MET 1 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 2jorA15 MET 1 HB3 0.00 -0.01 -0.08 -0.04 2.03 1.90 2jorA15 MET 1 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.55 2jorA15 MET 1 HG3 0.00 0.03 0.01 -0.04 2.56 2.56 2jorA15 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2jorA15 ILE 2 H 0.00 0.22 0.07 -0.55 8.25 8.00 2jorA15 ILE 2 HA 0.00 -0.00 0.39 -0.75 4.18 3.81 2jorA15 ILE 2 HB 0.00 -0.01 0.17 -0.04 1.89 2.00 2jorA15 ILE 2 HG12 0.00 -0.02 0.05 -0.04 1.49 1.48 2jorA15 ILE 2 HG13 0.00 -0.01 0.06 -0.04 1.21 1.23 2jorA15 ILE 2 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2jorA15 ILE 2 HD13 0.00 0.00 0.07 -0.04 0.88 0.92 2jorA15 ASP 3 H 0.00 0.19 -0.06 -0.55 8.40 7.99 2jorA15 ASP 3 HA 0.00 0.11 0.58 -0.75 4.63 4.57 2jorA15 ASP 3 HB2 0.00 0.05 -0.19 -0.04 2.71 2.53 2jorA15 ASP 3 HB3 0.00 0.00 -0.04 -0.04 2.70 2.62 2jorA15 ASN 4 H 0.00 0.06 0.09 -0.55 8.53 8.14 2jorA15 ASN 4 HA 0.00 0.10 0.43 -0.75 4.76 4.54 2jorA15 ASN 4 HB2 0.00 0.00 0.08 -0.04 2.88 2.93 2jorA15 ASN 4 HB3 0.00 -0.05 0.21 -0.04 2.79 2.92 2jorA15 ASN 4 HD21 0.00 0.01 0.05 -0.04 7.03 7.04 2jorA15 ASN 4 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2jorA15 GLU 5 H 0.00 0.20 0.18 -0.55 8.60 8.44 2jorA15 GLU 5 HA 0.00 0.08 0.38 -0.75 4.29 4.00 2jorA15 GLU 5 HB2 0.00 -0.11 0.17 -0.04 2.09 2.11 2jorA15 GLU 5 HB3 0.00 0.24 -0.09 -0.04 1.99 2.10 2jorA15 GLU 5 HG2 0.00 -0.07 -0.25 -0.04 2.34 1.98 2jorA15 GLU 5 HG3 0.00 -0.02 -0.27 -0.04 2.34 2.01 2jorA15 LYS 6 H 0.00 0.27 0.15 -0.55 8.42 8.29 2jorA15 LYS 6 HA 0.00 0.04 0.56 -0.75 4.32 4.17 2jorA15 LYS 6 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 2jorA15 LYS 6 HB3 0.00 0.10 -0.08 -0.04 1.79 1.76 2jorA15 LYS 6 HG2 0.00 -0.13 -0.17 -0.04 1.46 1.13 2jorA15 LYS 6 HG3 0.01 0.12 -0.13 -0.04 1.46 1.42 2jorA15 LYS 6 HD2 0.00 0.03 -0.07 -0.04 1.69 1.62 2jorA15 LYS 6 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.54 2jorA15 LYS 6 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.87 2jorA15 LYS 6 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2jorA15 VAL 7 H -0.00 0.08 0.13 -0.55 8.24 7.90 2jorA15 VAL 7 HA 0.00 0.02 0.42 -0.75 4.13 3.82 2jorA15 VAL 7 HB -0.00 0.03 0.13 -0.04 2.12 2.24 2jorA15 VAL 7 HG13 -0.00 -0.00 0.07 -0.04 0.97 0.99 2jorA15 VAL 7 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 2jorA15 THR 8 H 0.00 0.04 0.17 -0.55 8.28 7.95 2jorA15 THR 8 HA 0.01 0.11 0.47 -0.75 4.39 4.23 2jorA15 THR 8 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 2jorA15 THR 8 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.16 2jorA15 SER 9 H 0.02 0.13 -0.01 -0.55 8.46 8.06 2jorA15 SER 9 HA 0.02 0.06 0.48 -0.75 4.49 4.29 2jorA15 SER 9 HB2 0.02 -0.05 -0.02 -0.04 3.95 3.86 2jorA15 SER 9 HB3 0.02 0.01 -0.04 -0.04 3.93 3.87 2jorA15 GLY 10 H 0.04 0.15 0.06 -0.55 8.43 8.12 2jorA15 GLY 10 HA2 0.06 -0.00 0.44 -0.51 4.01 4.00 2jorA15 GLY 10 HA3 0.06 0.04 0.37 -0.51 4.01 3.96 2jorA15 HIS 11 H 0.09 0.10 0.17 -0.55 8.41 8.22 2jorA15 HIS 11 HA 0.02 0.10 0.49 -0.75 4.63 4.48 2jorA15 HIS 11 HB2 0.01 0.18 -0.25 -0.04 3.26 3.16 2jorA15 HIS 11 HB3 0.01 -0.10 0.00 -0.04 3.20 3.07 2jorA15 HIS 11 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 2jorA15 HIS 11 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 2jorA15 THR 12 H 0.20 0.24 0.12 -0.55 8.28 8.29 2jorA15 THR 12 HA 0.06 0.09 0.40 -0.75 4.39 4.18 2jorA15 THR 12 HB 0.06 0.01 0.21 -0.04 4.32 4.56 2jorA15 THR 12 HG23 0.15 0.01 0.06 -0.04 1.22 1.40 2jorA15 THR 13 H -0.04 0.73 -0.91 -0.55 8.28 7.52 2jorA15 THR 13 HA -0.02 0.04 0.44 -0.75 4.39 4.10 2jorA15 THR 13 HB 0.01 0.19 0.01 -0.04 4.32 4.48 2jorA15 THR 13 HG23 0.03 -0.04 -0.22 -0.04 1.22 0.95 2jorA15 THR 14 H -0.04 0.20 0.03 -0.55 8.28 7.91 2jorA15 THR 14 HA -0.06 0.03 0.54 -0.75 4.39 4.15 2jorA15 THR 14 HB -0.09 -0.03 -0.02 -0.04 4.32 4.14 2jorA15 THR 14 HG23 -0.12 -0.00 -0.13 -0.04 1.22 0.93 2jorA15 THR 15 H -0.16 0.14 0.12 -0.55 8.28 7.83 2jorA15 THR 15 HA -0.09 0.18 0.83 -0.75 4.39 4.56 2jorA15 THR 15 HB -0.09 0.04 0.03 -0.04 4.32 4.26 2jorA15 THR 15 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.06 2jorA15 ARG 16 H -0.09 0.28 0.19 -0.55 8.46 8.29 2jorA15 ARG 16 HA -0.15 0.11 0.75 -0.75 4.34 4.30 2jorA15 ARG 16 HB2 -0.07 0.03 -0.06 -0.04 1.90 1.76 2jorA15 ARG 16 HB3 -0.08 0.02 0.04 -0.04 1.80 1.73 2jorA15 ARG 16 HG2 -0.10 0.02 -0.19 -0.04 1.67 1.35 2jorA15 ARG 16 HG3 -0.15 0.16 -0.74 -0.04 1.67 0.91 2jorA15 ARG 16 HD2 -0.07 0.02 -0.12 -0.04 3.22 3.01 2jorA15 ARG 16 HD3 -0.09 0.23 -0.38 -0.04 3.22 2.94 2jorA15 ARG 17 H -0.06 0.27 0.05 -0.55 8.46 8.17 2jorA15 ARG 17 HA -0.03 0.13 -0.09 -0.75 4.34 3.61 2jorA15 ARG 17 HB2 -0.04 -0.08 -0.34 -0.04 1.90 1.41 2jorA15 ARG 17 HB3 -0.03 0.06 0.26 -0.04 1.80 2.04 2jorA15 ARG 17 HG2 -0.02 -0.02 0.20 -0.04 1.67 1.79 2jorA15 ARG 17 HG3 -0.02 0.01 0.07 -0.04 1.67 1.68 2jorA15 ARG 17 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 2jorA15 ARG 17 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.20 2jorA15 SER 18 H -0.06 -0.05 -0.58 -0.55 8.46 7.22 2jorA15 SER 18 HA -0.02 0.15 0.54 -0.75 4.49 4.41 2jorA15 SER 18 HB2 -0.08 -0.04 -0.07 -0.04 3.95 3.72 2jorA15 SER 18 HB3 -0.02 -0.04 -0.12 -0.04 3.93 3.70 2jorA15 CYS 19 H -0.03 0.04 -0.11 -0.55 8.50 7.86 2jorA15 CYS 19 HA 0.06 0.21 0.63 -0.75 4.58 4.72 2jorA15 CYS 19 HB2 0.08 0.22 -0.07 -0.04 2.97 3.16 2jorA15 CYS 19 HB3 0.11 0.05 0.01 -0.04 2.97 3.11 2jorA15 SER 20 H 0.24 0.08 0.10 -0.55 8.46 8.33 2jorA15 SER 20 HA 0.05 0.06 0.54 -0.75 4.49 4.38 2jorA15 SER 20 HB2 -0.11 0.03 -0.02 -0.04 3.95 3.81 2jorA15 SER 20 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 2jorA15 LYS 21 H 0.03 0.51 0.34 -0.55 8.42 8.75 2jorA15 LYS 21 HA 0.15 0.12 0.75 -0.75 4.32 4.59 2jorA15 LYS 21 HB2 -0.05 -0.16 0.14 -0.04 1.87 1.76 2jorA15 LYS 21 HB3 -0.08 0.03 -0.00 -0.04 1.79 1.69 2jorA15 LYS 21 HG2 -0.02 0.14 -0.37 -0.04 1.46 1.16 2jorA15 LYS 21 HG3 -0.25 -0.07 -0.03 -0.04 1.46 1.07 2jorA15 LYS 21 HD2 -0.02 0.04 0.07 -0.04 1.69 1.74 2jorA15 LYS 21 HD3 -0.57 -0.06 0.02 -0.04 1.68 1.02 2jorA15 LYS 21 HE2 -0.29 0.18 0.07 -0.04 2.99 2.91 2jorA15 LYS 21 HE3 -0.17 -0.02 -0.08 -0.04 2.99 2.68 2jorA15 VAL 22 H 0.04 0.24 0.08 -0.55 8.24 8.06 2jorA15 VAL 22 HA -0.02 0.04 1.06 -0.75 4.13 4.46 2jorA15 VAL 22 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 2jorA15 VAL 22 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 2jorA15 VAL 22 HG23 -0.02 -0.03 -0.22 -0.04 0.95 0.64 2jorA15 ILE 23 H -0.04 0.42 0.17 -0.55 8.25 8.25 2jorA15 ILE 23 HA -0.27 0.11 0.86 -0.75 4.18 4.13 2jorA15 ILE 23 HB -0.20 0.04 -0.12 -0.04 1.89 1.57 2jorA15 ILE 23 HG12 -0.04 -0.04 -0.23 -0.04 1.49 1.15 2jorA15 ILE 23 HG13 -0.07 0.04 -0.13 -0.04 1.21 1.01 2jorA15 ILE 23 HG23 -0.07 -0.03 -0.02 -0.04 0.93 0.77 2jorA15 ILE 23 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 2jorA15 THR 24 H 0.23 0.16 0.02 -0.55 8.28 8.14 2jorA15 THR 24 HA 0.03 0.36 0.42 -0.75 4.39 4.44 2jorA15 THR 24 HB 0.07 0.08 -0.07 -0.04 4.32 4.36 2jorA15 THR 24 HG23 0.07 0.03 -0.37 -0.04 1.22 0.91 2jorA15 LYS 25 H 0.02 0.92 0.20 -0.55 8.42 9.01 2jorA15 LYS 25 HA -0.06 0.12 0.95 -0.75 4.32 4.58 2jorA15 LYS 25 HB2 0.02 0.08 0.06 -0.04 1.87 1.99 2jorA15 LYS 25 HB3 0.01 -0.10 0.12 -0.04 1.79 1.78 2jorA15 LYS 25 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 2jorA15 LYS 25 HG3 -0.02 0.00 0.05 -0.04 1.46 1.46 2jorA15 LYS 25 HD2 0.04 0.13 -0.17 -0.04 1.69 1.64 2jorA15 LYS 25 HD3 0.05 -0.03 -0.11 -0.04 1.68 1.55 2jorA15 LYS 25 HE2 -0.03 0.05 0.03 -0.04 2.99 3.00 2jorA15 LYS 25 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 2jorA15 THR 26 H 0.02 0.20 0.12 -0.55 8.28 8.07 2jorA15 THR 26 HA 0.04 0.29 1.12 -0.75 4.39 5.09 2jorA15 THR 26 HB 0.07 0.03 -0.04 -0.04 4.32 4.34 2jorA15 THR 26 HG23 0.11 0.00 -0.15 -0.04 1.22 1.14 2jorA15 VAL 27 H 0.02 0.49 0.24 -0.55 8.24 8.44 2jorA15 VAL 27 HA 0.02 0.14 0.89 -0.75 4.13 4.43 2jorA15 VAL 27 HB 0.02 -0.06 0.19 -0.04 2.12 2.23 2jorA15 VAL 27 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2jorA15 VAL 27 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 2jorA15 THR 28 H 0.02 0.22 0.09 -0.55 8.28 8.07 2jorA15 THR 28 HA 0.01 0.28 0.98 -0.75 4.39 4.90 2jorA15 THR 28 HB 0.02 -0.02 0.16 -0.04 4.32 4.43 2jorA15 THR 28 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 2jorA15 ASN 29 H 0.01 0.49 0.22 -0.55 8.53 8.70 2jorA15 ASN 29 HA 0.01 0.16 0.84 -0.75 4.76 5.02 2jorA15 ASN 29 HB2 0.01 0.06 0.02 -0.04 2.88 2.93 2jorA15 ASN 29 HB3 0.01 -0.01 0.17 -0.04 2.79 2.92 2jorA15 ASN 29 HD21 0.01 0.06 0.03 -0.04 7.03 7.08 2jorA15 ASN 29 HD22 0.01 0.05 0.14 -0.04 7.74 7.90 2jorA15 ALA 30 H 0.01 0.24 0.17 -0.55 8.40 8.27 2jorA15 ALA 30 HA 0.01 0.09 0.31 -0.75 4.34 3.99 2jorA15 ALA 30 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2jorA15 ASP 31 H 0.01 -0.09 -1.10 -0.55 8.40 6.67 2jorA15 ASP 31 HA 0.00 0.09 0.40 -0.75 4.63 4.37 2jorA15 ASP 31 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 2jorA15 ASP 31 HB3 0.00 0.03 0.09 -0.04 2.70 2.79 2jorA15 GLY 32 H 0.01 0.38 -0.46 -0.55 8.43 7.81 2jorA15 GLY 32 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 2jorA15 GLY 32 HA3 0.00 0.15 0.72 -0.51 4.01 4.37 2jorA15 ARG 33 H 0.01 0.15 0.03 -0.55 8.46 8.09 2jorA15 ARG 33 HA 0.01 0.21 0.88 -0.75 4.34 4.68 2jorA15 ARG 33 HB2 0.01 -0.01 0.01 -0.04 1.90 1.87 2jorA15 ARG 33 HB3 0.01 0.06 -0.08 -0.04 1.80 1.74 2jorA15 ARG 33 HG2 0.01 -0.02 0.00 -0.04 1.67 1.61 2jorA15 ARG 33 HG3 0.01 -0.11 0.08 -0.04 1.67 1.61 2jorA15 ARG 33 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 2jorA15 ARG 33 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 2jorA15 THR 34 H 0.01 0.22 0.09 -0.55 8.28 8.05 2jorA15 THR 34 HA 0.01 0.28 0.86 -0.75 4.39 4.79 2jorA15 THR 34 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 2jorA15 THR 34 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 2jorA15 GLU 35 H 0.02 0.38 0.23 -0.55 8.60 8.68 2jorA15 GLU 35 HA 0.01 0.17 0.87 -0.75 4.29 4.59 2jorA15 GLU 35 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2jorA15 GLU 35 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 2jorA15 GLU 35 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2jorA15 GLU 35 HG3 0.01 0.06 -0.13 -0.04 2.34 2.24 2jorA15 THR 36 H 0.02 0.20 0.14 -0.55 8.28 8.08 2jorA15 THR 36 HA 0.03 0.15 0.98 -0.75 4.39 4.80 2jorA15 THR 36 HB 0.04 0.09 -0.03 -0.04 4.32 4.37 2jorA15 THR 36 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 2jorA15 THR 37 H 0.02 1.13 0.40 -0.55 8.28 9.28 2jorA15 THR 37 HA 0.01 0.05 0.85 -0.75 4.39 4.54 2jorA15 THR 37 HB 0.01 -0.05 0.14 -0.04 4.32 4.38 2jorA15 THR 37 HG23 0.00 -0.01 0.00 -0.04 1.22 1.18 2jorA15 LYS 38 H 0.00 0.12 0.14 -0.55 8.42 8.13 2jorA15 LYS 38 HA -0.00 -0.05 0.36 -0.75 4.32 3.87 2jorA15 LYS 38 HB2 0.00 0.07 0.01 -0.04 1.87 1.92 2jorA15 LYS 38 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 2jorA15 LYS 38 HG2 -0.01 -0.14 -0.58 -0.04 1.46 0.70 2jorA15 LYS 38 HG3 -0.02 0.01 -0.16 -0.04 1.46 1.24 2jorA15 LYS 38 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2jorA15 LYS 38 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2jorA15 LYS 38 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 2jorA15 LYS 38 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2jorA15 GLU 39 H -0.00 0.04 0.06 -0.55 8.60 8.15 2jorA15 GLU 39 HA 0.04 0.05 0.42 -0.75 4.29 4.04 2jorA15 GLU 39 HB2 0.02 0.10 -0.31 -0.04 2.09 1.86 2jorA15 GLU 39 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 2jorA15 GLU 39 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 2jorA15 GLU 39 HG3 0.04 0.00 0.01 -0.04 2.34 2.34 2jorA15 VAL 40 H 0.01 0.17 0.12 -0.55 8.24 7.99 2jorA15 VAL 40 HA -0.00 0.08 0.90 -0.75 4.13 4.35 2jorA15 VAL 40 HB -0.01 0.02 -0.05 -0.04 2.12 2.04 2jorA15 VAL 40 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 2jorA15 VAL 40 HG23 -0.00 0.00 0.09 -0.04 0.95 1.00 2jorA15 VAL 41 H -0.02 0.56 0.35 -0.55 8.24 8.58 2jorA15 VAL 41 HA -0.02 0.14 0.94 -0.75 4.13 4.44 2jorA15 VAL 41 HB -0.04 -0.06 0.22 -0.04 2.12 2.21 2jorA15 VAL 41 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.80 2jorA15 VAL 41 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 2jorA15 LYS 42 H -0.02 0.17 0.10 -0.55 8.42 8.12 2jorA15 LYS 42 HA -0.01 0.05 0.79 -0.75 4.32 4.40 2jorA15 LYS 42 HB2 -0.02 0.01 0.04 -0.04 1.87 1.85 2jorA15 LYS 42 HB3 -0.02 0.09 -0.04 -0.04 1.79 1.78 2jorA15 LYS 42 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 2jorA15 LYS 42 HG3 -0.03 -0.08 -0.23 -0.04 1.46 1.08 2jorA15 LYS 42 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 2jorA15 LYS 42 HD3 -0.04 0.04 -0.04 -0.04 1.68 1.60 2jorA15 LYS 42 HE2 -0.07 -0.01 -0.06 -0.04 2.99 2.80 2jorA15 LYS 42 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.79 2jorA15 SER 43 H -0.00 0.11 -0.05 -0.55 8.46 7.98 2jorA15 SER 43 HA -0.01 0.20 0.83 -0.75 4.49 4.76 2jorA15 SER 43 HB2 0.00 0.15 -0.06 -0.04 3.95 3.99 2jorA15 SER 43 HB3 0.00 -0.20 -1.11 -0.04 3.93 2.57 2jorA15 GLU 44 H -0.00 0.18 0.16 -0.55 8.60 8.39 2jorA15 GLU 44 HA -0.00 0.10 0.59 -0.75 4.29 4.22 2jorA15 GLU 44 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.22 2jorA15 GLU 44 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 2jorA15 GLU 44 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 2jorA15 GLU 44 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.27 2jorA15 ASP 45 H 0.00 0.19 0.16 -0.55 8.40 8.20 2jorA15 ASP 45 HA 0.01 0.09 0.42 -0.75 4.63 4.41 2jorA15 ASP 45 HB2 0.01 -0.04 0.13 -0.04 2.71 2.76 2jorA15 ASP 45 HB3 0.01 0.19 -0.07 -0.04 2.70 2.78 2jorA15 GLY 46 H 0.02 0.31 0.23 -0.55 8.43 8.43 2jorA15 GLY 46 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 2jorA15 GLY 46 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 2jorA15 SER 47 H 0.01 0.20 0.16 -0.55 8.46 8.29 2jorA15 SER 47 HA 0.02 0.24 0.80 -0.75 4.49 4.80 2jorA15 SER 47 HB2 0.01 0.00 0.07 -0.04 3.95 4.00 2jorA15 SER 47 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 2jorA15 ASP 48 H 0.03 0.08 -0.21 -0.55 8.40 7.75 2jorA15 ASP 48 HA 0.05 0.24 0.71 -0.75 4.63 4.88 2jorA15 ASP 48 HB2 0.02 0.00 -0.04 -0.04 2.71 2.65 2jorA15 ASP 48 HB3 0.06 -0.00 0.11 -0.04 2.70 2.82 2jorA15 CYS 49 H 0.05 0.32 -0.48 -0.55 8.50 7.84 2jorA15 CYS 49 HA 0.10 -0.01 0.80 -0.75 4.58 4.71 2jorA15 CYS 49 HB2 0.06 0.10 -0.33 -0.04 2.97 2.75 2jorA15 CYS 49 HB3 0.05 0.09 -0.07 -0.04 2.97 3.00 2jorA15 GLY 50 H 0.10 0.11 0.09 -0.55 8.43 8.19 2jorA15 GLY 50 HA2 0.07 0.08 0.37 -0.51 4.01 4.03 2jorA15 GLY 50 HA3 0.05 0.21 0.54 -0.51 4.01 4.30 2jorA15 ASP 51 H 0.05 0.32 -0.99 -0.55 8.40 7.23 2jorA15 ASP 51 HA 0.05 0.20 0.58 -0.75 4.63 4.70 2jorA15 ASP 51 HB2 0.03 0.02 0.05 -0.04 2.71 2.76 2jorA15 ASP 51 HB3 0.04 0.05 -0.06 -0.04 2.70 2.69 2jorA15 ALA 52 H 0.07 -0.25 -0.46 -0.55 8.40 7.21 2jorA15 ALA 52 HA 0.07 0.30 0.79 -0.75 4.34 4.75 2jorA15 ALA 52 HB3 0.07 -0.01 -0.11 -0.04 1.41 1.32 2jorA15 ASP 53 H 0.09 -0.06 -0.03 -0.55 8.40 7.85 2jorA15 ASP 53 HA 0.06 -0.11 0.41 -0.75 4.63 4.23 2jorA15 ASP 53 HB2 0.09 -0.01 -0.39 -0.04 2.71 2.35 2jorA15 ASP 53 HB3 0.15 0.21 0.42 -0.04 2.70 3.44 2jorA15 PHE 54 H 0.14 0.01 0.13 -0.55 8.34 8.06 2jorA15 PHE 54 HA -0.12 -0.04 0.34 -0.75 4.62 4.05 2jorA15 PHE 54 HB2 -0.05 -0.04 0.14 -0.04 3.15 3.17 2jorA15 PHE 54 HB3 -0.13 0.13 -0.06 -0.04 3.06 2.96 2jorA15 PHE 54 HD2 -0.08 0.12 0.05 -0.04 7.28 7.33 2jorA15 PHE 54 HE2 -0.06 0.05 0.05 -0.04 7.38 7.39 2jorA15 PHE 54 HZ -0.05 0.03 0.05 -0.04 7.32 7.31 2jorA15 ASP 55 H -0.91 0.13 0.18 -0.55 8.40 7.25 2jorA15 ASP 55 HA -0.40 0.05 0.72 -0.75 4.63 4.24 2jorA15 ASP 55 HB2 0.02 0.11 0.04 -0.04 2.71 2.83 2jorA15 ASP 55 HB3 -0.25 -0.22 0.12 -0.04 2.70 2.31 2jorA15 TRP 56 H -0.34 0.08 0.01 -0.55 7.97 7.17 2jorA15 TRP 56 HA 0.01 0.16 0.56 -0.75 4.62 4.59 2jorA15 TRP 56 HB2 0.01 -0.03 0.07 -0.04 3.23 3.25 2jorA15 TRP 56 HB3 -0.02 -0.06 0.15 -0.04 3.23 3.26 2jorA15 TRP 56 HD1 0.03 0.06 -0.16 -0.04 7.22 7.11 2jorA15 TRP 56 HE1 0.02 -0.07 -0.00 -0.04 10.20 10.10 2jorA15 TRP 56 HE3 0.03 -0.00 -0.13 -0.04 7.59 7.45 2jorA15 TRP 56 HZ2 -0.10 -0.12 0.01 -0.04 7.44 7.19 2jorA15 TRP 56 HZ3 -0.31 0.08 -0.03 -0.04 7.13 6.83 2jorA15 TRP 56 HH2 -0.45 0.01 -0.00 -0.04 7.19 6.70 2jorA15 HIS 57 H 0.23 0.07 0.09 -0.55 8.41 8.25 2jorA15 HIS 57 HA -0.18 -0.06 0.34 -0.75 4.63 3.98 2jorA15 HIS 57 HB2 -1.35 -0.10 0.11 -0.04 3.26 1.88 2jorA15 HIS 57 HB3 -0.39 -0.17 -0.40 -0.04 3.20 2.19 2jorA15 HIS 57 HD2 0.15 0.14 0.04 -0.04 6.97 7.26 2jorA15 HIS 57 HE1 0.11 -0.04 -0.02 -0.04 7.75 7.76 2jorA15 HIS 58 H 0.20 0.06 0.15 -0.55 8.41 8.28 2jorA15 HIS 58 HA -0.21 0.21 0.48 -0.75 4.63 4.35 2jorA15 HIS 58 HB2 -0.14 0.16 -0.30 -0.04 3.26 2.94 2jorA15 HIS 58 HB3 -0.19 -0.08 -0.04 -0.04 3.20 2.84 2jorA15 HIS 58 HD2 -0.27 -0.14 0.04 -0.04 6.97 6.56 2jorA15 HIS 58 HE1 -0.10 0.02 0.03 -0.04 7.75 7.66 2jorA15 THR 59 H -1.04 0.26 0.06 -0.55 8.28 7.01 2jorA15 THR 59 HA 0.05 -0.06 0.63 -0.75 4.39 4.25 2jorA15 THR 59 HB -0.01 0.01 0.04 -0.04 4.32 4.31 2jorA15 THR 59 HG23 0.06 0.02 -0.07 -0.04 1.22 1.18 2jorA15 PHE 60 H 0.18 -0.02 0.05 -0.55 8.34 8.00 2jorA15 PHE 60 HA -0.14 0.21 0.65 -0.75 4.62 4.58 2jorA15 PHE 60 HB2 -0.03 -0.00 -0.21 -0.04 3.15 2.87 2jorA15 PHE 60 HB3 -0.04 -0.04 -0.05 -0.04 3.06 2.90 2jorA15 PHE 60 HD2 -0.03 -0.09 -0.02 -0.04 7.28 7.10 2jorA15 PHE 60 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 2jorA15 PHE 60 HZ 0.01 0.01 -0.10 -0.04 7.32 7.20 2jorA15 PRO 61 HA 0.03 0.10 0.35 -0.51 4.44 4.41 2jorA15 PRO 61 HB2 0.04 0.02 0.06 -0.04 2.28 2.37 2jorA15 PRO 61 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 2jorA15 PRO 61 HG2 0.08 0.03 0.23 -0.04 2.03 2.32 2jorA15 PRO 61 HG3 0.03 0.13 0.23 -0.04 2.03 2.38 2jorA15 PRO 61 HD2 0.24 0.03 0.26 -0.04 3.68 4.17 2jorA15 PRO 61 HD3 -0.03 0.18 0.31 -0.04 3.65 4.07 2jorA15 SER 62 H 0.09 0.04 -0.14 -0.55 8.46 7.91 2jorA15 SER 62 HA 0.03 0.07 0.39 -0.75 4.49 4.24 2jorA15 SER 62 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 2jorA15 SER 62 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 2jorA15 ARG 63 H 0.05 0.06 -0.12 -0.55 8.46 7.90 2jorA15 ARG 63 HA 0.06 0.16 0.70 -0.75 4.34 4.50 2jorA15 ARG 63 HB2 0.02 -0.06 0.06 -0.04 1.90 1.87 2jorA15 ARG 63 HB3 0.04 0.05 0.03 -0.04 1.80 1.88 2jorA15 ARG 63 HG2 0.03 0.23 -0.05 -0.04 1.67 1.84 2jorA15 ARG 63 HG3 0.02 -0.17 -0.54 -0.04 1.67 0.94 2jorA15 ARG 63 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2jorA15 ARG 63 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2jorA15 GLY 64 H 0.11 0.22 0.08 -0.55 8.43 8.30 2jorA15 GLY 64 HA2 0.31 -0.19 0.41 -0.51 4.01 4.03 2jorA15 GLY 64 HA3 0.18 0.07 0.39 -0.51 4.01 4.13 2jorA15 ASN 65 H 0.26 0.02 0.05 -0.55 8.53 8.31 2jorA15 ASN 65 HA 0.11 0.05 0.42 -0.75 4.76 4.59 2jorA15 ASN 65 HB2 0.03 0.26 -0.17 -0.04 2.88 2.96 2jorA15 ASN 65 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.78 2jorA15 ASN 65 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.98 2jorA15 ASN 65 HD22 0.01 -0.00 0.00 -0.04 7.74 7.70 2jorA15 LEU 66 H 0.15 0.03 0.12 -0.55 8.37 8.13 2jorA15 LEU 66 HA 0.09 0.26 0.83 -0.75 4.35 4.77 2jorA15 LEU 66 HB2 0.15 -0.09 0.02 -0.04 1.64 1.68 2jorA15 LEU 66 HB3 -0.03 -0.08 -0.01 -0.04 1.64 1.48 2jorA15 LEU 66 HG 0.06 -0.09 -0.05 -0.04 1.64 1.52 2jorA15 LEU 66 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 2jorA15 LEU 66 HD23 0.18 0.02 -0.05 -0.04 0.89 1.00 2jorA15 ASP 67 H 0.14 -0.09 0.07 -0.55 8.40 7.96 2jorA15 ASP 67 HA 0.30 -0.02 0.36 -0.75 4.63 4.51 2jorA15 ASP 67 HB2 0.11 -0.05 -0.21 -0.04 2.71 2.52 2jorA15 ASP 67 HB3 0.08 0.22 0.14 -0.04 2.70 3.10 2jorA15 ASP 68 H 0.18 0.04 -0.07 -0.55 8.40 8.00 2jorA15 ASP 68 HA 0.19 0.14 0.46 -0.75 4.63 4.66 2jorA15 ASP 68 HB2 0.21 0.02 0.05 -0.04 2.71 2.95 2jorA15 ASP 68 HB3 0.03 0.29 0.03 -0.04 2.70 3.01 2jorA15 PHE 69 H -0.17 -0.03 -0.03 -0.55 8.34 7.56 2jorA15 PHE 69 HA 0.26 0.02 0.22 -0.75 4.62 4.37 2jorA15 PHE 69 HB2 0.10 0.25 -0.02 -0.04 3.15 3.43 2jorA15 PHE 69 HB3 0.02 0.01 0.08 -0.04 3.06 3.13 2jorA15 PHE 69 HD2 -0.19 0.12 -0.20 -0.04 7.28 6.97 2jorA15 PHE 69 HE2 -0.23 0.03 0.03 -0.04 7.38 7.17 2jorA15 PHE 69 HZ 0.03 0.02 0.04 -0.04 7.32 7.36 2jorA15 PHE 70 H 0.26 0.09 -0.01 -0.55 8.34 8.13 2jorA15 PHE 70 HA 0.12 0.16 0.44 -0.75 4.62 4.58 2jorA15 PHE 70 HB2 0.09 0.16 -0.22 -0.04 3.15 3.14 2jorA15 PHE 70 HB3 -0.40 -0.13 0.04 -0.04 3.06 2.54 2jorA15 PHE 70 HD2 -0.08 0.08 0.02 -0.04 7.28 7.26 2jorA15 PHE 70 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 2jorA15 PHE 70 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 2jorA15 HIS 71 H 0.16 0.21 -0.07 -0.55 8.41 8.17 2jorA15 HIS 71 HA -0.20 0.00 0.47 -0.75 4.63 4.15 2jorA15 HIS 71 HB2 -0.50 0.14 -0.16 -0.04 3.26 2.70 2jorA15 HIS 71 HB3 -0.67 -0.02 -0.00 -0.04 3.20 2.46 2jorA15 HIS 71 HD2 -0.18 -0.01 0.05 -0.04 6.97 6.78 2jorA15 HIS 71 HE1 -0.10 0.03 0.06 -0.04 7.75 7.70 2jorA15 ARG 72 H -0.31 0.00 0.02 -0.55 8.46 7.62 2jorA15 ARG 72 HA -0.31 0.04 0.18 -0.75 4.34 3.50 2jorA15 ARG 72 HB2 -0.69 -0.03 0.02 -0.04 1.90 1.15 2jorA15 ARG 72 HB3 -0.66 -0.09 0.16 -0.04 1.80 1.18 2jorA15 ARG 72 HG2 -0.36 -0.01 0.04 -0.04 1.67 1.30 2jorA15 ARG 72 HG3 -0.41 -0.00 0.02 -0.04 1.67 1.24 2jorA15 ARG 72 HD2 -0.19 0.11 -0.36 -0.04 3.22 2.74 2jorA15 ARG 72 HD3 -0.26 -0.06 -0.07 -0.04 3.22 2.80 2jorA15 ASP 73 H -0.06 -0.07 -0.45 -0.55 8.40 7.27 2jorA15 ASP 73 HA 0.06 -0.17 0.28 -0.75 4.63 4.04 2jorA15 ASP 73 HB2 -0.01 0.09 -0.13 -0.04 2.71 2.62 2jorA15 ASP 73 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 2jorA15 LYS 74 H 0.11 0.41 0.15 -0.55 8.42 8.53 2jorA15 LYS 74 HA -0.05 0.10 0.65 -0.75 4.32 4.27 2jorA15 LYS 74 HB2 0.01 0.08 0.08 -0.04 1.87 1.99 2jorA15 LYS 74 HB3 0.08 -0.04 0.19 -0.04 1.79 1.97 2jorA15 LYS 74 HG2 -0.09 -0.04 -0.21 -0.04 1.46 1.09 2jorA15 LYS 74 HG3 -0.39 0.00 -0.01 -0.04 1.46 1.02 2jorA15 LYS 74 HD2 -0.17 0.00 -0.01 -0.04 1.69 1.47 2jorA15 LYS 74 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 2jorA15 LYS 74 HE2 -0.23 0.00 -0.03 -0.04 2.99 2.68 2jorA15 LYS 74 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2jorA15 ASP 75 H -0.02 0.35 0.23 -0.55 8.40 8.42 2jorA15 ASP 75 HA 0.12 0.06 0.53 -0.75 4.63 4.59 2jorA15 ASP 75 HB2 0.10 0.16 -0.24 -0.04 2.71 2.69 2jorA15 ASP 75 HB3 0.08 -0.02 -0.14 -0.04 2.70 2.58 2jorA15 ASP 76 H -0.01 0.19 0.01 -0.55 8.40 8.04 2jorA15 ASP 76 HA -0.08 0.03 0.48 -0.75 4.63 4.31 2jorA15 ASP 76 HB2 -0.16 0.20 -0.10 -0.04 2.71 2.61 2jorA15 ASP 76 HB3 -0.39 -0.03 0.02 -0.04 2.70 2.26 2jorA15 PHE 77 H 0.04 0.20 0.01 -0.55 8.34 8.04 2jorA15 PHE 77 HA -0.22 0.06 0.66 -0.75 4.62 4.37 2jorA15 PHE 77 HB2 -0.12 -0.05 0.05 -0.04 3.15 2.99 2jorA15 PHE 77 HB3 -0.27 0.08 0.05 -0.04 3.06 2.88 2jorA15 PHE 77 HD2 -0.13 -0.07 -0.09 -0.04 7.28 6.94 2jorA15 PHE 77 HE2 -0.05 -0.02 0.03 -0.04 7.38 7.30 2jorA15 PHE 77 HZ -0.04 -0.01 0.02 -0.04 7.32 7.25 2jorA15 PHE 78 H -0.26 0.10 0.09 -0.55 8.34 7.72 2jorA15 PHE 78 HA 0.04 0.05 0.42 -0.75 4.62 4.38 2jorA15 PHE 78 HB2 0.02 0.03 0.10 -0.04 3.15 3.25 2jorA15 PHE 78 HB3 0.01 -0.00 0.10 -0.04 3.06 3.13 2jorA15 PHE 78 HD2 0.01 0.13 -0.12 -0.04 7.28 7.26 2jorA15 PHE 78 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 2jorA15 PHE 78 HZ 0.03 0.00 -0.00 -0.04 7.32 7.31 2jorA15 THR 79 H 0.22 0.08 0.08 -0.55 8.28 8.10 2jorA15 THR 79 HA 0.04 0.17 0.28 -0.75 4.39 4.13 2jorA15 THR 79 HB 0.11 -0.01 0.10 -0.04 4.32 4.48 2jorA15 THR 79 HG23 0.05 0.01 0.04 -0.04 1.22 1.28