============================================================================= 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 4.645 4.134 16.796 -99.200 -91.000 PHE 54 1.000 -5.257 6.313 2.724 -99.200 -91.000 TRP 56 1.040 -3.235 1.628 -7.680 -99.200 -91.000 TRP6 56 1.020 -5.163 0.203 -7.687 -99.200 -91.000 HIS 57 0.900 3.260 0.942 -2.365 -99.200 -91.000 HIS 58 0.900 4.348 3.611 -7.548 -99.200 -91.000 PHE 60 1.000 8.694 -2.783 -10.539 -99.200 -91.000 PHE 69 1.000 0.524 8.200 -1.895 -99.200 -91.000 PHE 70 1.000 -5.369 5.886 -11.030 -99.200 -91.000 HIS 71 0.900 -8.811 4.162 -7.734 -99.200 -91.000 PHE 77 1.000 -17.331 21.644 2.442 -99.200 -91.000 PHE 78 1.000 -13.162 17.515 7.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA13 MET 1 HA 0.01 -0.03 0.12 -0.75 4.52 3.87 2jorA13 MET 1 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 2jorA13 MET 1 HB3 0.01 0.00 0.04 -0.04 2.03 2.05 2jorA13 MET 1 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.54 2jorA13 MET 1 HG3 0.01 0.02 -0.26 -0.04 2.56 2.29 2jorA13 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2jorA13 ILE 2 H 0.01 0.27 0.07 -0.55 8.25 8.05 2jorA13 ILE 2 HA 0.01 0.05 0.38 -0.75 4.18 3.87 2jorA13 ILE 2 HB 0.01 -0.00 0.08 -0.04 1.89 1.93 2jorA13 ILE 2 HG12 0.00 0.06 -0.33 -0.04 1.49 1.18 2jorA13 ILE 2 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 2jorA13 ILE 2 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 2jorA13 ILE 2 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2jorA13 ASP 3 H 0.01 0.05 -0.27 -0.55 8.40 7.65 2jorA13 ASP 3 HA 0.01 0.01 0.23 -0.75 4.63 4.12 2jorA13 ASP 3 HB2 0.01 0.19 -0.06 -0.04 2.71 2.80 2jorA13 ASP 3 HB3 0.00 -0.16 0.11 -0.04 2.70 2.62 2jorA13 ASN 4 H 0.00 0.11 0.27 -0.55 8.53 8.37 2jorA13 ASN 4 HA -0.00 -0.04 0.36 -0.75 4.76 4.32 2jorA13 ASN 4 HB2 0.00 0.07 -0.08 -0.04 2.88 2.84 2jorA13 ASN 4 HB3 0.00 0.15 -0.03 -0.04 2.79 2.87 2jorA13 ASN 4 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 2jorA13 ASN 4 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 2jorA13 GLU 5 H -0.01 -0.20 -0.06 -0.55 8.60 7.79 2jorA13 GLU 5 HA -0.01 0.07 0.43 -0.75 4.29 4.03 2jorA13 GLU 5 HB2 -0.00 0.24 -0.29 -0.04 2.09 2.00 2jorA13 GLU 5 HB3 -0.00 -0.08 -0.18 -0.04 1.99 1.69 2jorA13 GLU 5 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.22 2jorA13 GLU 5 HG3 -0.00 0.09 0.04 -0.04 2.34 2.43 2jorA13 LYS 6 H -0.01 -0.18 0.04 -0.55 8.42 7.72 2jorA13 LYS 6 HA -0.03 -0.03 0.28 -0.75 4.32 3.79 2jorA13 LYS 6 HB2 -0.02 0.27 -0.26 -0.04 1.87 1.81 2jorA13 LYS 6 HB3 -0.05 -0.10 -0.02 -0.04 1.79 1.58 2jorA13 LYS 6 HG2 -0.05 0.01 -0.04 -0.04 1.46 1.33 2jorA13 LYS 6 HG3 -0.03 -0.18 -0.15 -0.04 1.46 1.06 2jorA13 LYS 6 HD2 -0.03 -0.00 -0.09 -0.04 1.69 1.53 2jorA13 LYS 6 HD3 -0.03 0.07 -0.18 -0.04 1.68 1.51 2jorA13 LYS 6 HE2 -0.04 0.07 -0.13 -0.04 2.99 2.85 2jorA13 LYS 6 HE3 -0.07 -0.04 -0.13 -0.04 2.99 2.71 2jorA13 VAL 7 H -0.03 0.03 -0.10 -0.55 8.24 7.59 2jorA13 VAL 7 HA -0.00 0.25 0.61 -0.75 4.13 4.23 2jorA13 VAL 7 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 2jorA13 VAL 7 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 2jorA13 VAL 7 HG23 0.03 -0.00 -0.02 -0.04 0.95 0.92 2jorA13 THR 8 H 0.02 0.10 0.12 -0.55 8.28 7.98 2jorA13 THR 8 HA 0.01 0.08 0.40 -0.75 4.39 4.13 2jorA13 THR 8 HB 0.03 0.04 0.07 -0.04 4.32 4.43 2jorA13 THR 8 HG23 0.03 0.01 0.10 -0.04 1.22 1.32 2jorA13 SER 9 H 0.01 0.14 0.09 -0.55 8.46 8.15 2jorA13 SER 9 HA -0.04 0.19 0.41 -0.75 4.49 4.31 2jorA13 SER 9 HB2 0.00 0.23 -0.09 -0.04 3.95 4.05 2jorA13 SER 9 HB3 0.02 -0.08 -0.11 -0.04 3.93 3.73 2jorA13 GLY 10 H -0.06 0.21 0.07 -0.55 8.43 8.10 2jorA13 GLY 10 HA2 -0.30 0.06 0.43 -0.51 4.01 3.69 2jorA13 GLY 10 HA3 -0.11 0.04 0.32 -0.51 4.01 3.76 2jorA13 HIS 11 H -0.09 0.17 -1.13 -0.55 8.41 6.82 2jorA13 HIS 11 HA -0.00 -0.02 0.20 -0.75 4.63 4.06 2jorA13 HIS 11 HB2 0.00 0.28 -0.05 -0.04 3.26 3.46 2jorA13 HIS 11 HB3 0.00 -0.10 0.17 -0.04 3.20 3.22 2jorA13 HIS 11 HD2 0.00 -0.05 0.05 -0.04 6.97 6.93 2jorA13 HIS 11 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2jorA13 THR 12 H 0.14 0.06 0.13 -0.55 8.28 8.06 2jorA13 THR 12 HA 0.03 -0.08 0.37 -0.75 4.39 3.96 2jorA13 THR 12 HB 0.01 0.03 0.06 -0.04 4.32 4.38 2jorA13 THR 12 HG23 0.02 -0.02 0.08 -0.04 1.22 1.26 2jorA13 THR 13 H 0.02 0.02 0.19 -0.55 8.28 7.95 2jorA13 THR 13 HA 0.00 0.10 0.30 -0.75 4.39 4.03 2jorA13 THR 13 HB -0.00 0.01 0.12 -0.04 4.32 4.41 2jorA13 THR 13 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 2jorA13 THR 14 H -0.01 0.17 0.11 -0.55 8.28 8.01 2jorA13 THR 14 HA -0.02 0.06 0.56 -0.75 4.39 4.23 2jorA13 THR 14 HB 0.00 -0.06 -0.04 -0.04 4.32 4.18 2jorA13 THR 14 HG23 -0.00 0.05 -0.03 -0.04 1.22 1.20 2jorA13 THR 15 H -0.03 0.12 0.10 -0.55 8.28 7.92 2jorA13 THR 15 HA -0.01 0.11 0.66 -0.75 4.39 4.39 2jorA13 THR 15 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 2jorA13 THR 15 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2jorA13 ARG 16 H -0.00 0.18 0.18 -0.55 8.46 8.27 2jorA13 ARG 16 HA 0.01 0.18 0.78 -0.75 4.34 4.56 2jorA13 ARG 16 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 2jorA13 ARG 16 HB3 -0.01 0.08 -0.16 -0.04 1.80 1.67 2jorA13 ARG 16 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 2jorA13 ARG 16 HG3 -0.02 0.02 -0.06 -0.04 1.67 1.57 2jorA13 ARG 16 HD2 -0.01 0.10 -0.14 -0.04 3.22 3.14 2jorA13 ARG 16 HD3 -0.01 -0.08 0.15 -0.04 3.22 3.25 2jorA13 ARG 17 H 0.01 0.24 0.21 -0.55 8.46 8.38 2jorA13 ARG 17 HA 0.01 0.06 0.26 -0.75 4.34 3.92 2jorA13 ARG 17 HB2 -0.00 0.07 -0.30 -0.04 1.90 1.62 2jorA13 ARG 17 HB3 0.01 0.01 0.28 -0.04 1.80 2.06 2jorA13 ARG 17 HG2 -0.00 0.02 -0.09 -0.04 1.67 1.56 2jorA13 ARG 17 HG3 -0.00 0.05 0.00 -0.04 1.67 1.68 2jorA13 ARG 17 HD2 0.01 0.01 0.10 -0.04 3.22 3.30 2jorA13 ARG 17 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2jorA13 SER 18 H 0.01 0.14 0.07 -0.55 8.46 8.14 2jorA13 SER 18 HA 0.02 -0.00 0.39 -0.75 4.49 4.14 2jorA13 SER 18 HB2 0.03 0.15 0.10 -0.04 3.95 4.19 2jorA13 SER 18 HB3 0.02 -0.05 0.05 -0.04 3.93 3.91 2jorA13 CYS 19 H 0.04 1.07 -0.94 -0.55 8.50 8.12 2jorA13 CYS 19 HA 0.05 -0.00 0.55 -0.75 4.58 4.42 2jorA13 CYS 19 HB2 0.07 0.02 -0.26 -0.04 2.97 2.75 2jorA13 CYS 19 HB3 0.11 0.16 -0.20 -0.04 2.97 3.00 2jorA13 SER 20 H 0.11 0.07 0.07 -0.55 8.46 8.15 2jorA13 SER 20 HA 0.07 -0.05 0.57 -0.75 4.49 4.33 2jorA13 SER 20 HB2 0.34 0.09 0.02 -0.04 3.95 4.35 2jorA13 SER 20 HB3 0.23 -0.01 0.12 -0.04 3.93 4.23 2jorA13 LYS 21 H -0.00 0.42 0.44 -0.55 8.42 8.72 2jorA13 LYS 21 HA 0.05 0.26 0.87 -0.75 4.32 4.74 2jorA13 LYS 21 HB2 0.01 -0.19 0.30 -0.04 1.87 1.95 2jorA13 LYS 21 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 2jorA13 LYS 21 HG2 0.11 0.01 -0.50 -0.04 1.46 1.03 2jorA13 LYS 21 HG3 0.06 -0.04 -0.03 -0.04 1.46 1.41 2jorA13 LYS 21 HD2 0.17 0.06 0.08 -0.04 1.69 1.96 2jorA13 LYS 21 HD3 0.24 -0.06 0.06 -0.04 1.68 1.88 2jorA13 LYS 21 HE2 0.06 0.05 0.07 -0.04 2.99 3.12 2jorA13 LYS 21 HE3 0.12 -0.07 -0.01 -0.04 2.99 2.99 2jorA13 VAL 22 H -0.13 0.30 0.02 -0.55 8.24 7.88 2jorA13 VAL 22 HA -0.21 -0.02 0.97 -0.75 4.13 4.12 2jorA13 VAL 22 HB -0.55 0.40 0.22 -0.04 2.12 2.15 2jorA13 VAL 22 HG13 -0.37 -0.03 -0.09 -0.04 0.97 0.43 2jorA13 VAL 22 HG23 -0.66 -0.03 -0.21 -0.04 0.95 -0.00 2jorA13 ILE 23 H -0.16 0.45 0.12 -0.55 8.25 8.11 2jorA13 ILE 23 HA -0.18 0.12 0.86 -0.75 4.18 4.24 2jorA13 ILE 23 HB 0.02 0.02 -0.10 -0.04 1.89 1.78 2jorA13 ILE 23 HG12 -0.04 -0.07 -0.21 -0.04 1.49 1.13 2jorA13 ILE 23 HG13 0.03 0.00 -0.15 -0.04 1.21 1.06 2jorA13 ILE 23 HG23 -0.05 0.03 0.07 -0.04 0.93 0.94 2jorA13 ILE 23 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.80 2jorA13 THR 24 H -1.07 0.27 0.04 -0.55 8.28 6.97 2jorA13 THR 24 HA -0.21 0.04 0.83 -0.75 4.39 4.30 2jorA13 THR 24 HB -0.30 -0.10 -0.11 -0.04 4.32 3.77 2jorA13 THR 24 HG23 -0.58 -0.01 0.04 -0.04 1.22 0.62 2jorA13 LYS 25 H -0.08 0.27 0.18 -0.55 8.42 8.23 2jorA13 LYS 25 HA 0.08 0.16 0.94 -0.75 4.32 4.74 2jorA13 LYS 25 HB2 0.01 -0.04 0.19 -0.04 1.87 1.98 2jorA13 LYS 25 HB3 0.04 -0.01 0.03 -0.04 1.79 1.82 2jorA13 LYS 25 HG2 0.11 0.09 -0.19 -0.04 1.46 1.43 2jorA13 LYS 25 HG3 0.01 -0.04 -0.26 -0.04 1.46 1.13 2jorA13 LYS 25 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2jorA13 LYS 25 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2jorA13 LYS 25 HE2 0.07 -0.00 -0.07 -0.04 2.99 2.95 2jorA13 LYS 25 HE3 0.05 0.02 -0.11 -0.04 2.99 2.91 2jorA13 THR 26 H 0.05 0.23 0.13 -0.55 8.28 8.14 2jorA13 THR 26 HA 0.00 0.15 1.05 -0.75 4.39 4.83 2jorA13 THR 26 HB 0.03 -0.06 0.21 -0.04 4.32 4.46 2jorA13 THR 26 HG23 0.03 0.04 -0.08 -0.04 1.22 1.17 2jorA13 VAL 27 H 0.02 0.37 0.16 -0.55 8.24 8.24 2jorA13 VAL 27 HA 0.04 0.09 0.87 -0.75 4.13 4.38 2jorA13 VAL 27 HB 0.02 -0.04 0.17 -0.04 2.12 2.22 2jorA13 VAL 27 HG13 0.02 0.01 -0.14 -0.04 0.97 0.83 2jorA13 VAL 27 HG23 0.03 0.02 -0.15 -0.04 0.95 0.80 2jorA13 THR 28 H 0.04 0.18 0.10 -0.55 8.28 8.05 2jorA13 THR 28 HA 0.03 0.16 0.84 -0.75 4.39 4.67 2jorA13 THR 28 HB 0.04 -0.02 0.18 -0.04 4.32 4.48 2jorA13 THR 28 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 2jorA13 ASN 29 H 0.02 0.49 0.17 -0.55 8.53 8.66 2jorA13 ASN 29 HA 0.01 0.13 0.82 -0.75 4.76 4.97 2jorA13 ASN 29 HB2 0.01 0.04 -0.02 -0.04 2.88 2.88 2jorA13 ASN 29 HB3 0.01 0.04 0.19 -0.04 2.79 2.99 2jorA13 ASN 29 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2jorA13 ASN 29 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 2jorA13 ALA 30 H 0.01 0.26 0.16 -0.55 8.40 8.28 2jorA13 ALA 30 HA 0.01 0.09 0.32 -0.75 4.34 4.00 2jorA13 ALA 30 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2jorA13 ASP 31 H 0.01 -0.04 -0.84 -0.55 8.40 6.98 2jorA13 ASP 31 HA 0.00 0.11 0.42 -0.75 4.63 4.41 2jorA13 ASP 31 HB2 0.01 -0.05 0.03 -0.04 2.71 2.65 2jorA13 ASP 31 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 2jorA13 GLY 32 H 0.01 0.28 -0.69 -0.55 8.43 7.48 2jorA13 GLY 32 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 2jorA13 GLY 32 HA3 0.00 0.15 0.74 -0.51 4.01 4.39 2jorA13 ARG 33 H 0.01 0.07 -0.10 -0.55 8.46 7.88 2jorA13 ARG 33 HA 0.01 0.17 0.77 -0.75 4.34 4.53 2jorA13 ARG 33 HB2 0.01 -0.07 0.07 -0.04 1.90 1.86 2jorA13 ARG 33 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.72 2jorA13 ARG 33 HG2 0.00 0.01 -0.01 -0.04 1.67 1.64 2jorA13 ARG 33 HG3 0.00 0.06 -0.19 -0.04 1.67 1.50 2jorA13 ARG 33 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 2jorA13 ARG 33 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 2jorA13 THR 34 H 0.01 0.20 0.10 -0.55 8.28 8.03 2jorA13 THR 34 HA 0.02 0.13 0.78 -0.75 4.39 4.57 2jorA13 THR 34 HB 0.02 -0.00 -0.06 -0.04 4.32 4.23 2jorA13 THR 34 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.93 2jorA13 GLU 35 H 0.01 0.44 0.26 -0.55 8.60 8.77 2jorA13 GLU 35 HA -0.00 0.18 0.90 -0.75 4.29 4.62 2jorA13 GLU 35 HB2 0.00 -0.07 0.12 -0.04 2.09 2.11 2jorA13 GLU 35 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 2jorA13 GLU 35 HG2 0.00 0.07 -0.12 -0.04 2.34 2.25 2jorA13 GLU 35 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.20 2jorA13 THR 36 H -0.01 0.23 0.12 -0.55 8.28 8.07 2jorA13 THR 36 HA -0.02 0.08 0.92 -0.75 4.39 4.61 2jorA13 THR 36 HB -0.03 0.00 0.10 -0.04 4.32 4.36 2jorA13 THR 36 HG23 -0.07 -0.01 -0.21 -0.04 1.22 0.90 2jorA13 THR 37 H -0.04 0.43 0.06 -0.55 8.28 8.17 2jorA13 THR 37 HA -0.05 0.13 0.89 -0.75 4.39 4.61 2jorA13 THR 37 HB -0.04 -0.26 0.37 -0.04 4.32 4.34 2jorA13 THR 37 HG23 -0.04 0.01 0.03 -0.04 1.22 1.17 2jorA13 LYS 38 H -0.07 0.23 0.05 -0.55 8.42 8.08 2jorA13 LYS 38 HA -0.15 0.18 0.78 -0.75 4.32 4.38 2jorA13 LYS 38 HB2 -0.11 0.00 0.14 -0.04 1.87 1.86 2jorA13 LYS 38 HB3 -0.12 0.02 -0.12 -0.04 1.79 1.53 2jorA13 LYS 38 HG2 -0.07 0.05 -0.03 -0.04 1.46 1.37 2jorA13 LYS 38 HG3 -0.07 0.00 0.10 -0.04 1.46 1.46 2jorA13 LYS 38 HD2 -0.07 -0.00 0.05 -0.04 1.69 1.63 2jorA13 LYS 38 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 2jorA13 LYS 38 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.92 2jorA13 LYS 38 HE3 -0.04 0.03 0.02 -0.04 2.99 2.96 2jorA13 GLU 39 H -0.11 0.27 -0.05 -0.55 8.60 8.17 2jorA13 GLU 39 HA -0.07 0.09 0.66 -0.75 4.29 4.21 2jorA13 GLU 39 HB2 -0.05 -0.08 0.11 -0.04 2.09 2.03 2jorA13 GLU 39 HB3 -0.07 0.14 0.27 -0.04 1.99 2.30 2jorA13 GLU 39 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 2jorA13 GLU 39 HG3 -0.05 0.00 -0.15 -0.04 2.34 2.10 2jorA13 VAL 40 H -0.09 0.33 0.16 -0.55 8.24 8.08 2jorA13 VAL 40 HA -0.14 0.05 0.91 -0.75 4.13 4.19 2jorA13 VAL 40 HB -0.16 0.00 -0.02 -0.04 2.12 1.90 2jorA13 VAL 40 HG13 -0.18 0.03 -0.25 -0.04 0.97 0.53 2jorA13 VAL 40 HG23 -0.09 -0.00 0.05 -0.04 0.95 0.87 2jorA13 VAL 41 H -0.10 0.58 0.31 -0.55 8.24 8.48 2jorA13 VAL 41 HA -0.05 0.12 0.88 -0.75 4.13 4.33 2jorA13 VAL 41 HB -0.03 0.01 0.25 -0.04 2.12 2.30 2jorA13 VAL 41 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.75 2jorA13 VAL 41 HG23 -0.04 0.03 -0.25 -0.04 0.95 0.66 2jorA13 LYS 42 H -0.04 0.23 0.10 -0.55 8.42 8.15 2jorA13 LYS 42 HA -0.01 0.04 0.97 -0.75 4.32 4.56 2jorA13 LYS 42 HB2 -0.02 -0.00 0.09 -0.04 1.87 1.89 2jorA13 LYS 42 HB3 0.02 0.08 0.02 -0.04 1.79 1.87 2jorA13 LYS 42 HG2 -0.10 0.00 -0.12 -0.04 1.46 1.20 2jorA13 LYS 42 HG3 -0.12 -0.06 -0.32 -0.04 1.46 0.91 2jorA13 LYS 42 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2jorA13 LYS 42 HD3 -0.22 0.04 -0.09 -0.04 1.68 1.36 2jorA13 LYS 42 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 2jorA13 LYS 42 HE3 -0.07 -0.02 -0.07 -0.04 2.99 2.79 2jorA13 SER 43 H 0.03 0.07 -0.01 -0.55 8.46 8.00 2jorA13 SER 43 HA 0.01 0.17 0.57 -0.75 4.49 4.49 2jorA13 SER 43 HB2 0.02 -0.05 -0.12 -0.04 3.95 3.76 2jorA13 SER 43 HB3 0.03 -0.01 -0.16 -0.04 3.93 3.74 2jorA13 GLU 44 H 0.02 0.17 0.08 -0.55 8.60 8.31 2jorA13 GLU 44 HA 0.02 0.15 0.85 -0.75 4.29 4.56 2jorA13 GLU 44 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 2jorA13 GLU 44 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 2jorA13 GLU 44 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 2jorA13 GLU 44 HG3 0.01 0.08 -0.12 -0.04 2.34 2.27 2jorA13 ASP 45 H 0.03 0.15 0.02 -0.55 8.40 8.05 2jorA13 ASP 45 HA 0.01 0.15 0.63 -0.75 4.63 4.67 2jorA13 ASP 45 HB2 0.02 0.01 -0.01 -0.04 2.71 2.69 2jorA13 ASP 45 HB3 0.01 -0.00 -0.07 -0.04 2.70 2.60 2jorA13 GLY 46 H 0.02 0.27 0.19 -0.55 8.43 8.36 2jorA13 GLY 46 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 2jorA13 GLY 46 HA3 0.01 0.11 0.57 -0.51 4.01 4.18 2jorA13 SER 47 H -0.00 0.19 0.11 -0.55 8.46 8.21 2jorA13 SER 47 HA -0.01 0.15 0.58 -0.75 4.49 4.46 2jorA13 SER 47 HB2 -0.00 0.03 0.19 -0.04 3.95 4.13 2jorA13 SER 47 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2jorA13 ASP 48 H -0.02 -0.04 -0.89 -0.55 8.40 6.90 2jorA13 ASP 48 HA -0.10 0.22 0.77 -0.75 4.63 4.76 2jorA13 ASP 48 HB2 -0.03 0.02 -0.13 -0.04 2.71 2.54 2jorA13 ASP 48 HB3 -0.02 -0.03 -0.14 -0.04 2.70 2.47 2jorA13 CYS 49 H -0.03 0.31 0.10 -0.55 8.50 8.33 2jorA13 CYS 49 HA 0.01 0.11 0.71 -0.75 4.58 4.65 2jorA13 CYS 49 HB2 -0.04 0.07 -0.22 -0.04 2.97 2.73 2jorA13 CYS 49 HB3 0.02 -0.05 -0.17 -0.04 2.97 2.72 2jorA13 GLY 50 H 0.02 0.12 0.06 -0.55 8.43 8.08 2jorA13 GLY 50 HA2 0.01 0.12 0.49 -0.51 4.01 4.12 2jorA13 GLY 50 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 2jorA13 ASP 51 H 0.03 0.16 0.04 -0.55 8.40 8.08 2jorA13 ASP 51 HA 0.03 0.09 0.38 -0.75 4.63 4.37 2jorA13 ASP 51 HB2 0.04 -0.14 0.04 -0.04 2.71 2.61 2jorA13 ASP 51 HB3 0.03 0.06 -0.00 -0.04 2.70 2.75 2jorA13 ALA 52 H 0.06 0.07 -0.20 -0.55 8.40 7.79 2jorA13 ALA 52 HA 0.05 0.08 0.31 -0.75 4.34 4.03 2jorA13 ALA 52 HB3 0.09 0.03 -0.12 -0.04 1.41 1.37 2jorA13 ASP 53 H 0.06 0.15 -0.07 -0.55 8.40 7.99 2jorA13 ASP 53 HA 0.16 0.03 0.40 -0.75 4.63 4.47 2jorA13 ASP 53 HB2 0.25 0.11 -0.05 -0.04 2.71 2.98 2jorA13 ASP 53 HB3 0.08 -0.07 0.03 -0.04 2.70 2.70 2jorA13 PHE 54 H 0.28 0.20 0.27 -0.55 8.34 8.54 2jorA13 PHE 54 HA 0.14 -0.14 0.68 -0.75 4.62 4.54 2jorA13 PHE 54 HB2 0.08 0.01 0.05 -0.04 3.15 3.26 2jorA13 PHE 54 HB3 0.09 0.02 0.15 -0.04 3.06 3.27 2jorA13 PHE 54 HD2 0.09 -0.00 -0.12 -0.04 7.28 7.20 2jorA13 PHE 54 HE2 0.09 0.00 -0.03 -0.04 7.38 7.40 2jorA13 PHE 54 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.34 2jorA13 ASP 55 H -0.50 0.09 0.13 -0.55 8.40 7.56 2jorA13 ASP 55 HA 0.03 -0.01 0.41 -0.75 4.63 4.31 2jorA13 ASP 55 HB2 -0.15 -0.02 -0.05 -0.04 2.71 2.45 2jorA13 ASP 55 HB3 0.20 0.24 -0.11 -0.04 2.70 2.99 2jorA13 TRP 56 H 0.02 -0.18 0.25 -0.55 7.97 7.51 2jorA13 TRP 56 HA 0.03 0.26 0.79 -0.75 4.62 4.94 2jorA13 TRP 56 HB2 0.04 -0.11 -0.15 -0.04 3.23 2.97 2jorA13 TRP 56 HB3 -0.03 -0.37 0.07 -0.04 3.23 2.86 2jorA13 TRP 56 HD1 -0.03 -0.10 -0.35 -0.04 7.22 6.70 2jorA13 TRP 56 HE1 -0.10 -0.03 -0.10 -0.04 10.20 9.92 2jorA13 TRP 56 HE3 0.17 0.11 -0.01 -0.04 7.59 7.82 2jorA13 TRP 56 HZ2 -0.10 -0.01 -0.04 -0.04 7.44 7.25 2jorA13 TRP 56 HZ3 0.14 -0.03 -0.03 -0.04 7.13 7.17 2jorA13 TRP 56 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.10 2jorA13 HIS 57 H -0.21 -0.27 0.26 -0.55 8.41 7.65 2jorA13 HIS 57 HA -0.51 -0.07 0.49 -0.75 4.63 3.78 2jorA13 HIS 57 HB2 -0.25 -0.08 -0.02 -0.04 3.26 2.88 2jorA13 HIS 57 HB3 -0.30 0.23 0.20 -0.04 3.20 3.30 2jorA13 HIS 57 HD2 -0.07 0.14 -0.31 -0.04 6.97 6.69 2jorA13 HIS 57 HE1 -0.04 -0.09 -0.03 -0.04 7.75 7.54 2jorA13 HIS 58 H -0.83 0.03 0.01 -0.55 8.41 7.08 2jorA13 HIS 58 HA 0.15 0.08 0.28 -0.75 4.63 4.39 2jorA13 HIS 58 HB2 0.15 -0.21 0.14 -0.04 3.26 3.30 2jorA13 HIS 58 HB3 0.18 0.02 0.07 -0.04 3.20 3.42 2jorA13 HIS 58 HD2 0.17 -0.07 -0.83 -0.04 6.97 6.19 2jorA13 HIS 58 HE1 0.01 0.08 -0.35 -0.04 7.75 7.44 2jorA13 THR 59 H 0.20 0.05 0.09 -0.55 8.28 8.08 2jorA13 THR 59 HA -0.15 0.18 0.54 -0.75 4.39 4.21 2jorA13 THR 59 HB -0.04 -0.06 0.13 -0.04 4.32 4.30 2jorA13 THR 59 HG23 -0.69 0.00 -0.10 -0.04 1.22 0.39 2jorA13 PHE 60 H 0.16 0.04 -0.01 -0.55 8.34 7.98 2jorA13 PHE 60 HA 0.02 0.20 0.78 -0.75 4.62 4.87 2jorA13 PHE 60 HB2 -0.12 0.01 0.15 -0.04 3.15 3.15 2jorA13 PHE 60 HB3 -0.05 -0.05 0.05 -0.04 3.06 2.97 2jorA13 PHE 60 HD2 -0.02 -0.03 0.02 -0.04 7.28 7.21 2jorA13 PHE 60 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2jorA13 PHE 60 HZ -0.01 0.02 -0.04 -0.04 7.32 7.24 2jorA13 PRO 61 HA 0.47 0.03 0.31 -0.51 4.44 4.75 2jorA13 PRO 61 HB2 0.15 -0.15 -0.06 -0.04 2.28 2.18 2jorA13 PRO 61 HB3 0.26 0.27 0.16 -0.04 2.02 2.66 2jorA13 PRO 61 HG2 0.13 -0.09 0.25 -0.04 2.03 2.27 2jorA13 PRO 61 HG3 0.23 0.36 0.23 -0.04 2.03 2.80 2jorA13 PRO 61 HD2 0.13 0.02 0.31 -0.04 3.68 4.11 2jorA13 PRO 61 HD3 0.08 0.47 0.19 -0.04 3.65 4.35 2jorA13 SER 62 H 0.14 -0.05 -0.46 -0.55 8.46 7.54 2jorA13 SER 62 HA 0.03 -0.04 0.22 -0.75 4.49 3.94 2jorA13 SER 62 HB2 -0.03 0.03 -0.36 -0.04 3.95 3.55 2jorA13 SER 62 HB3 0.05 0.12 0.35 -0.04 3.93 4.40 2jorA13 ARG 63 H 0.09 -0.06 0.04 -0.55 8.46 7.98 2jorA13 ARG 63 HA 0.05 -0.05 0.38 -0.75 4.34 3.97 2jorA13 ARG 63 HB2 0.03 -0.08 -0.29 -0.04 1.90 1.52 2jorA13 ARG 63 HB3 0.03 0.15 0.46 -0.04 1.80 2.41 2jorA13 ARG 63 HG2 0.03 -0.01 0.07 -0.04 1.67 1.72 2jorA13 ARG 63 HG3 0.03 -0.07 0.08 -0.04 1.67 1.67 2jorA13 ARG 63 HD2 0.02 -0.04 0.04 -0.04 3.22 3.20 2jorA13 ARG 63 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 2jorA13 GLY 64 H 0.08 -0.04 -0.02 -0.55 8.43 7.91 2jorA13 GLY 64 HA2 0.06 -0.05 0.31 -0.51 4.01 3.83 2jorA13 GLY 64 HA3 0.05 0.15 0.62 -0.51 4.01 4.32 2jorA13 ASN 65 H 0.05 0.03 0.11 -0.55 8.53 8.17 2jorA13 ASN 65 HA 0.04 -0.01 0.33 -0.75 4.76 4.37 2jorA13 ASN 65 HB2 0.06 0.00 -0.16 -0.04 2.88 2.74 2jorA13 ASN 65 HB3 0.06 0.31 0.00 -0.04 2.79 3.12 2jorA13 ASN 65 HD21 0.09 0.13 0.11 -0.04 7.03 7.32 2jorA13 ASN 65 HD22 0.14 0.04 0.08 -0.04 7.74 7.96 2jorA13 LEU 66 H 0.01 0.03 0.14 -0.55 8.37 8.00 2jorA13 LEU 66 HA -0.00 0.28 0.45 -0.75 4.35 4.32 2jorA13 LEU 66 HB2 -1.20 -0.15 0.23 -0.04 1.64 0.48 2jorA13 LEU 66 HB3 -1.07 0.26 -0.06 -0.04 1.64 0.72 2jorA13 LEU 66 HG -1.00 -0.04 -0.05 -0.04 1.64 0.50 2jorA13 LEU 66 HD13 -0.99 -0.04 0.14 -0.04 0.93 -0.00 2jorA13 LEU 66 HD23 -0.17 -0.01 -0.20 -0.04 0.89 0.47 2jorA13 ASP 67 H 0.10 0.20 0.14 -0.55 8.40 8.29 2jorA13 ASP 67 HA 0.26 -0.03 0.36 -0.75 4.63 4.48 2jorA13 ASP 67 HB2 0.16 0.05 0.20 -0.04 2.71 3.08 2jorA13 ASP 67 HB3 0.13 0.04 0.10 -0.04 2.70 2.92 2jorA13 ASP 68 H 0.19 0.04 0.19 -0.55 8.40 8.27 2jorA13 ASP 68 HA 0.11 0.10 0.48 -0.75 4.63 4.57 2jorA13 ASP 68 HB2 -0.01 0.22 -0.13 -0.04 2.71 2.75 2jorA13 ASP 68 HB3 -0.43 -0.21 0.17 -0.04 2.70 2.19 2jorA13 PHE 69 H -0.56 0.13 0.26 -0.55 8.34 7.62 2jorA13 PHE 69 HA 0.02 -0.33 0.48 -0.75 4.62 4.04 2jorA13 PHE 69 HB2 -0.08 0.20 -0.00 -0.04 3.15 3.23 2jorA13 PHE 69 HB3 -0.13 0.07 0.21 -0.04 3.06 3.17 2jorA13 PHE 69 HD2 -0.13 -0.02 -0.07 -0.04 7.28 7.02 2jorA13 PHE 69 HE2 -0.04 -0.00 -0.06 -0.04 7.38 7.23 2jorA13 PHE 69 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 2jorA13 PHE 70 H 0.27 -0.12 -0.22 -0.55 8.34 7.72 2jorA13 PHE 70 HA -0.14 0.10 0.26 -0.75 4.62 4.08 2jorA13 PHE 70 HB2 -0.45 -0.05 0.03 -0.04 3.15 2.63 2jorA13 PHE 70 HB3 -0.90 -0.12 0.07 -0.04 3.06 2.07 2jorA13 PHE 70 HD2 -0.83 -0.01 -0.13 -0.04 7.28 6.27 2jorA13 PHE 70 HE2 -0.22 -0.00 -0.04 -0.04 7.38 7.08 2jorA13 PHE 70 HZ -0.18 -0.01 -0.02 -0.04 7.32 7.07 2jorA13 HIS 71 H 0.10 -0.02 -0.19 -0.55 8.41 7.75 2jorA13 HIS 71 HA 0.04 0.09 0.47 -0.75 4.63 4.48 2jorA13 HIS 71 HB2 0.25 0.07 -0.18 -0.04 3.26 3.37 2jorA13 HIS 71 HB3 0.11 0.00 -0.01 -0.04 3.20 3.27 2jorA13 HIS 71 HD2 0.08 0.02 -0.06 -0.04 6.97 6.97 2jorA13 HIS 71 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 2jorA13 ARG 72 H 0.13 0.11 0.06 -0.55 8.46 8.20 2jorA13 ARG 72 HA -0.05 -0.12 0.65 -0.75 4.34 4.06 2jorA13 ARG 72 HB2 -0.04 0.22 -0.24 -0.04 1.90 1.80 2jorA13 ARG 72 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 2jorA13 ARG 72 HG2 -0.03 0.18 -0.18 -0.04 1.67 1.60 2jorA13 ARG 72 HG3 -0.16 -0.11 0.09 -0.04 1.67 1.45 2jorA13 ARG 72 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.06 2jorA13 ARG 72 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 2jorA13 ASP 73 H 0.11 0.05 -0.01 -0.55 8.40 8.01 2jorA13 ASP 73 HA 0.08 -0.10 0.26 -0.75 4.63 4.12 2jorA13 ASP 73 HB2 0.11 0.11 -0.04 -0.04 2.71 2.86 2jorA13 ASP 73 HB3 0.23 -0.02 -0.07 -0.04 2.70 2.79 2jorA13 LYS 74 H 0.03 0.02 0.19 -0.55 8.42 8.09 2jorA13 LYS 74 HA -0.02 0.03 0.44 -0.75 4.32 4.01 2jorA13 LYS 74 HB2 -0.03 -0.06 0.05 -0.04 1.87 1.79 2jorA13 LYS 74 HB3 -0.01 -0.00 0.16 -0.04 1.79 1.90 2jorA13 LYS 74 HG2 -0.03 0.09 -0.32 -0.04 1.46 1.16 2jorA13 LYS 74 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2jorA13 LYS 74 HD2 0.02 -0.04 0.16 -0.04 1.69 1.78 2jorA13 LYS 74 HD3 0.02 -0.05 0.08 -0.04 1.68 1.68 2jorA13 LYS 74 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2jorA13 LYS 74 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 2jorA13 ASP 75 H -0.08 0.01 0.17 -0.55 8.40 7.96 2jorA13 ASP 75 HA -0.10 0.16 0.67 -0.75 4.63 4.60 2jorA13 ASP 75 HB2 -0.16 -0.17 0.21 -0.04 2.71 2.55 2jorA13 ASP 75 HB3 -0.20 0.06 0.04 -0.04 2.70 2.56 2jorA13 ASP 76 H -0.20 -0.06 0.11 -0.55 8.40 7.71 2jorA13 ASP 76 HA -0.27 -0.06 0.35 -0.75 4.63 3.90 2jorA13 ASP 76 HB2 -0.10 0.31 -0.18 -0.04 2.71 2.70 2jorA13 ASP 76 HB3 -0.03 -0.08 0.13 -0.04 2.70 2.68 2jorA13 PHE 77 H 0.04 0.02 0.15 -0.55 8.34 7.99 2jorA13 PHE 77 HA -0.29 0.02 0.50 -0.75 4.62 4.09 2jorA13 PHE 77 HB2 -0.04 0.01 0.13 -0.04 3.15 3.20 2jorA13 PHE 77 HB3 -0.00 0.01 0.09 -0.04 3.06 3.12 2jorA13 PHE 77 HD2 -0.01 -0.00 0.07 -0.04 7.28 7.29 2jorA13 PHE 77 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.34 2jorA13 PHE 77 HZ -0.01 -0.00 0.00 -0.04 7.32 7.27 2jorA13 PHE 78 H 0.11 -0.00 0.13 -0.55 8.34 8.02 2jorA13 PHE 78 HA 0.06 0.17 0.44 -0.75 4.62 4.53 2jorA13 PHE 78 HB2 0.06 -0.02 0.06 -0.04 3.15 3.21 2jorA13 PHE 78 HB3 0.04 -0.04 0.17 -0.04 3.06 3.19 2jorA13 PHE 78 HD2 0.05 -0.02 0.05 -0.04 7.28 7.32 2jorA13 PHE 78 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 2jorA13 PHE 78 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 2jorA13 THR 79 H 0.24 0.22 0.05 -0.55 8.28 8.24 2jorA13 THR 79 HA 0.10 0.10 0.25 -0.75 4.39 4.09 2jorA13 THR 79 HB 0.08 0.24 -0.11 -0.04 4.32 4.48 2jorA13 THR 79 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.13