============================================================================= 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 -9.155 6.135 14.270 -99.200 -91.000 PHE 54 1.000 -9.701 3.865 2.498 -99.200 -91.000 TRP 56 1.040 -3.141 6.552 -8.106 -99.200 -91.000 TRP6 56 1.020 -5.040 6.167 -9.517 -99.200 -91.000 HIS 57 0.900 2.799 3.171 -2.561 -99.200 -91.000 HIS 58 0.900 0.472 -0.634 -8.790 -99.200 -91.000 PHE 60 1.000 6.615 2.762 -13.380 -99.200 -91.000 PHE 69 1.000 -4.654 12.328 1.504 -99.200 -91.000 PHE 70 1.000 -1.152 5.024 2.304 -99.200 -91.000 HIS 71 0.900 -10.545 8.403 3.670 -99.200 -91.000 PHE 77 1.000 -16.954 13.351 -14.462 -99.200 -91.000 PHE 78 1.000 -20.507 9.305 -13.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA11 MET 1 HA -0.00 -0.03 0.13 -0.75 4.52 3.87 2jorA11 MET 1 HB2 -0.00 0.00 -0.05 -0.04 2.15 2.06 2jorA11 MET 1 HB3 -0.00 -0.10 0.05 -0.04 2.03 1.94 2jorA11 MET 1 HG2 0.00 -0.00 0.00 -0.04 2.63 2.59 2jorA11 MET 1 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2jorA11 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 2jorA11 ILE 2 H -0.00 0.12 -0.01 -0.55 8.25 7.81 2jorA11 ILE 2 HA -0.00 0.06 0.54 -0.75 4.18 4.02 2jorA11 ILE 2 HB -0.00 0.11 -0.36 -0.04 1.89 1.59 2jorA11 ILE 2 HG12 -0.00 0.02 0.08 -0.04 1.49 1.55 2jorA11 ILE 2 HG13 -0.00 -0.06 -0.03 -0.04 1.21 1.07 2jorA11 ILE 2 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2jorA11 ILE 2 HD13 -0.00 -0.08 -0.17 -0.04 0.88 0.60 2jorA11 ASP 3 H -0.00 0.18 0.10 -0.55 8.40 8.13 2jorA11 ASP 3 HA -0.00 0.13 0.70 -0.75 4.63 4.70 2jorA11 ASP 3 HB2 -0.00 0.32 0.17 -0.04 2.71 3.16 2jorA11 ASP 3 HB3 -0.00 -0.09 0.17 -0.04 2.70 2.74 2jorA11 ASN 4 H -0.00 0.15 0.15 -0.55 8.53 8.28 2jorA11 ASN 4 HA -0.00 0.10 0.37 -0.75 4.76 4.48 2jorA11 ASN 4 HB2 -0.00 0.00 0.13 -0.04 2.88 2.98 2jorA11 ASN 4 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.80 2jorA11 ASN 4 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2jorA11 ASN 4 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 2jorA11 GLU 5 H -0.00 0.05 -1.03 -0.55 8.60 7.07 2jorA11 GLU 5 HA -0.00 0.07 0.47 -0.75 4.29 4.07 2jorA11 GLU 5 HB2 -0.00 0.10 -0.35 -0.04 2.09 1.79 2jorA11 GLU 5 HB3 -0.00 0.01 -0.21 -0.04 1.99 1.75 2jorA11 GLU 5 HG2 -0.00 -0.00 -0.07 -0.04 2.34 2.23 2jorA11 GLU 5 HG3 -0.00 -0.18 -0.02 -0.04 2.34 2.10 2jorA11 LYS 6 H -0.00 0.10 0.06 -0.55 8.42 8.02 2jorA11 LYS 6 HA -0.00 0.13 0.42 -0.75 4.32 4.11 2jorA11 LYS 6 HB2 -0.00 -0.17 0.21 -0.04 1.87 1.86 2jorA11 LYS 6 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 2jorA11 LYS 6 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 2jorA11 LYS 6 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2jorA11 LYS 6 HD2 -0.00 0.05 -0.00 -0.04 1.69 1.69 2jorA11 LYS 6 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 2jorA11 LYS 6 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.98 2jorA11 LYS 6 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2jorA11 VAL 7 H -0.00 0.02 0.03 -0.55 8.24 7.74 2jorA11 VAL 7 HA 0.00 -0.07 0.29 -0.75 4.13 3.60 2jorA11 VAL 7 HB -0.00 0.28 0.01 -0.04 2.12 2.37 2jorA11 VAL 7 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 2jorA11 VAL 7 HG23 0.00 -0.04 -0.31 -0.04 0.95 0.56 2jorA11 THR 8 H 0.00 -0.04 -0.04 -0.55 8.28 7.65 2jorA11 THR 8 HA -0.00 0.17 0.40 -0.75 4.39 4.21 2jorA11 THR 8 HB 0.00 -0.19 0.13 -0.04 4.32 4.22 2jorA11 THR 8 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.03 2jorA11 SER 9 H 0.01 -0.03 -0.01 -0.55 8.46 7.88 2jorA11 SER 9 HA 0.01 -0.08 0.35 -0.75 4.49 4.02 2jorA11 SER 9 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.84 2jorA11 SER 9 HB3 0.01 -0.08 -0.39 -0.04 3.93 3.42 2jorA11 GLY 10 H 0.03 0.13 0.00 -0.55 8.43 8.05 2jorA11 GLY 10 HA2 0.03 0.02 0.41 -0.51 4.01 3.97 2jorA11 GLY 10 HA3 0.01 0.07 0.20 -0.51 4.01 3.79 2jorA11 HIS 11 H 0.12 0.12 0.02 -0.55 8.41 8.13 2jorA11 HIS 11 HA 0.01 0.10 0.50 -0.75 4.63 4.48 2jorA11 HIS 11 HB2 0.01 0.02 0.11 -0.04 3.26 3.36 2jorA11 HIS 11 HB3 0.01 -0.08 0.19 -0.04 3.20 3.28 2jorA11 HIS 11 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 2jorA11 HIS 11 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 2jorA11 THR 12 H -0.11 0.15 -0.00 -0.55 8.28 7.77 2jorA11 THR 12 HA -0.13 0.05 0.48 -0.75 4.39 4.05 2jorA11 THR 12 HB -0.55 -0.01 0.06 -0.04 4.32 3.77 2jorA11 THR 12 HG23 -0.11 -0.00 -0.06 -0.04 1.22 1.00 2jorA11 THR 13 H -0.03 0.10 0.05 -0.55 8.28 7.85 2jorA11 THR 13 HA 0.07 0.19 0.57 -0.75 4.39 4.47 2jorA11 THR 13 HB -0.04 0.00 -0.02 -0.04 4.32 4.22 2jorA11 THR 13 HG23 0.05 0.01 0.12 -0.04 1.22 1.35 2jorA11 THR 14 H 0.03 -0.02 0.00 -0.55 8.28 7.74 2jorA11 THR 14 HA 0.11 0.15 0.51 -0.75 4.39 4.42 2jorA11 THR 14 HB -0.05 -0.04 0.07 -0.04 4.32 4.26 2jorA11 THR 14 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.10 2jorA11 THR 15 H 0.29 0.21 0.06 -0.55 8.28 8.29 2jorA11 THR 15 HA 0.01 0.12 0.70 -0.75 4.39 4.47 2jorA11 THR 15 HB -0.11 0.09 -0.04 -0.04 4.32 4.22 2jorA11 THR 15 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.08 2jorA11 ARG 16 H 0.01 0.20 0.16 -0.55 8.46 8.27 2jorA11 ARG 16 HA 0.06 0.11 0.78 -0.75 4.34 4.53 2jorA11 ARG 16 HB2 0.01 0.02 0.03 -0.04 1.90 1.91 2jorA11 ARG 16 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 2jorA11 ARG 16 HG2 0.06 -0.01 -0.18 -0.04 1.67 1.50 2jorA11 ARG 16 HG3 0.05 0.01 -0.37 -0.04 1.67 1.32 2jorA11 ARG 16 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 2jorA11 ARG 16 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.12 2jorA11 ARG 17 H 0.01 0.16 0.07 -0.55 8.46 8.15 2jorA11 ARG 17 HA -0.01 0.24 0.26 -0.75 4.34 4.07 2jorA11 ARG 17 HB2 -0.01 -0.08 -0.36 -0.04 1.90 1.41 2jorA11 ARG 17 HB3 -0.02 0.08 0.43 -0.04 1.80 2.24 2jorA11 ARG 17 HG2 -0.02 -0.04 -0.10 -0.04 1.67 1.48 2jorA11 ARG 17 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.67 2jorA11 ARG 17 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2jorA11 ARG 17 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2jorA11 SER 18 H -0.01 -0.05 0.12 -0.55 8.46 7.97 2jorA11 SER 18 HA -0.03 0.04 0.28 -0.75 4.49 4.03 2jorA11 SER 18 HB2 -0.08 0.24 0.05 -0.04 3.95 4.12 2jorA11 SER 18 HB3 -0.11 -0.02 -0.48 -0.04 3.93 3.27 2jorA11 CYS 19 H 0.01 -0.09 0.17 -0.55 8.50 8.04 2jorA11 CYS 19 HA 0.05 0.16 0.63 -0.75 4.58 4.66 2jorA11 CYS 19 HB2 0.18 0.11 -0.24 -0.04 2.97 2.98 2jorA11 CYS 19 HB3 0.15 -0.09 0.04 -0.04 2.97 3.03 2jorA11 SER 20 H 0.05 0.17 0.10 -0.55 8.46 8.23 2jorA11 SER 20 HA -0.02 -0.02 0.53 -0.75 4.49 4.22 2jorA11 SER 20 HB2 -0.02 0.00 0.14 -0.04 3.95 4.03 2jorA11 SER 20 HB3 -0.03 0.05 0.17 -0.04 3.93 4.07 2jorA11 LYS 21 H -0.02 0.40 0.28 -0.55 8.42 8.53 2jorA11 LYS 21 HA 0.00 0.09 0.78 -0.75 4.32 4.44 2jorA11 LYS 21 HB2 0.08 -0.03 -0.12 -0.04 1.87 1.76 2jorA11 LYS 21 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 2jorA11 LYS 21 HG2 0.15 -0.02 -0.06 -0.04 1.46 1.49 2jorA11 LYS 21 HG3 0.17 0.10 -0.07 -0.04 1.46 1.61 2jorA11 LYS 21 HD2 0.05 -0.02 -0.27 -0.04 1.69 1.40 2jorA11 LYS 21 HD3 0.04 0.01 -0.21 -0.04 1.68 1.48 2jorA11 LYS 21 HE2 0.19 0.01 -0.11 -0.04 2.99 3.03 2jorA11 LYS 21 HE3 0.32 -0.08 -0.02 -0.04 2.99 3.16 2jorA11 VAL 22 H -0.11 0.26 0.01 -0.55 8.24 7.85 2jorA11 VAL 22 HA -0.11 0.02 0.98 -0.75 4.13 4.26 2jorA11 VAL 22 HB -0.32 0.02 -0.04 -0.04 2.12 1.74 2jorA11 VAL 22 HG13 -0.21 -0.00 -0.21 -0.04 0.97 0.51 2jorA11 VAL 22 HG23 -0.58 0.03 -0.00 -0.04 0.95 0.36 2jorA11 ILE 23 H -0.07 0.56 0.16 -0.55 8.25 8.34 2jorA11 ILE 23 HA -0.24 0.15 0.90 -0.75 4.18 4.23 2jorA11 ILE 23 HB -0.04 -0.00 -0.05 -0.04 1.89 1.77 2jorA11 ILE 23 HG12 -0.03 -0.05 -0.13 -0.04 1.49 1.24 2jorA11 ILE 23 HG13 -0.08 -0.01 -0.19 -0.04 1.21 0.90 2jorA11 ILE 23 HG23 -0.01 0.03 0.04 -0.04 0.93 0.95 2jorA11 ILE 23 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 2jorA11 THR 24 H -0.13 0.24 0.03 -0.55 8.28 7.87 2jorA11 THR 24 HA -0.02 0.06 0.80 -0.75 4.39 4.47 2jorA11 THR 24 HB -0.02 -0.07 -0.16 -0.04 4.32 4.02 2jorA11 THR 24 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 2jorA11 LYS 25 H 0.00 0.28 0.16 -0.55 8.42 8.31 2jorA11 LYS 25 HA 0.03 0.14 0.86 -0.75 4.32 4.60 2jorA11 LYS 25 HB2 0.04 0.00 -0.10 -0.04 1.87 1.77 2jorA11 LYS 25 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 2jorA11 LYS 25 HG2 0.03 0.00 -0.24 -0.04 1.46 1.22 2jorA11 LYS 25 HG3 0.06 0.03 -0.06 -0.04 1.46 1.45 2jorA11 LYS 25 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 2jorA11 LYS 25 HD3 0.04 0.03 -0.08 -0.04 1.68 1.63 2jorA11 LYS 25 HE2 0.08 -0.00 -0.07 -0.04 2.99 2.95 2jorA11 LYS 25 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 2jorA11 THR 26 H 0.03 0.19 0.06 -0.55 8.28 8.01 2jorA11 THR 26 HA 0.02 0.07 0.99 -0.75 4.39 4.71 2jorA11 THR 26 HB 0.03 -0.08 0.18 -0.04 4.32 4.40 2jorA11 THR 26 HG23 0.02 0.03 -0.09 -0.04 1.22 1.13 2jorA11 VAL 27 H 0.02 0.38 0.16 -0.55 8.24 8.25 2jorA11 VAL 27 HA 0.02 0.15 0.84 -0.75 4.13 4.39 2jorA11 VAL 27 HB 0.01 -0.06 0.17 -0.04 2.12 2.20 2jorA11 VAL 27 HG13 0.01 0.00 -0.12 -0.04 0.97 0.83 2jorA11 VAL 27 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 2jorA11 THR 28 H 0.02 0.24 0.09 -0.55 8.28 8.08 2jorA11 THR 28 HA 0.01 0.15 0.89 -0.75 4.39 4.69 2jorA11 THR 28 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 2jorA11 THR 28 HG23 0.01 0.00 -0.13 -0.04 1.22 1.07 2jorA11 ASN 29 H 0.01 0.41 0.09 -0.55 8.53 8.49 2jorA11 ASN 29 HA 0.01 0.13 0.83 -0.75 4.76 4.97 2jorA11 ASN 29 HB2 0.01 0.04 -0.02 -0.04 2.88 2.87 2jorA11 ASN 29 HB3 0.01 0.02 0.16 -0.04 2.79 2.93 2jorA11 ASN 29 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 2jorA11 ASN 29 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 2jorA11 ALA 30 H 0.01 0.25 0.17 -0.55 8.40 8.28 2jorA11 ALA 30 HA 0.01 0.10 0.33 -0.75 4.34 4.02 2jorA11 ALA 30 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2jorA11 ASP 31 H 0.01 -0.03 -0.77 -0.55 8.40 7.06 2jorA11 ASP 31 HA 0.00 0.11 0.42 -0.75 4.63 4.41 2jorA11 ASP 31 HB2 0.01 -0.05 0.03 -0.04 2.71 2.65 2jorA11 ASP 31 HB3 0.00 0.04 0.14 -0.04 2.70 2.85 2jorA11 GLY 32 H 0.01 0.24 -0.80 -0.55 8.43 7.33 2jorA11 GLY 32 HA2 0.00 -0.00 0.26 -0.51 4.01 3.76 2jorA11 GLY 32 HA3 0.00 0.14 0.74 -0.51 4.01 4.39 2jorA11 ARG 33 H 0.01 0.05 -0.15 -0.55 8.46 7.82 2jorA11 ARG 33 HA 0.01 0.17 0.74 -0.75 4.34 4.50 2jorA11 ARG 33 HB2 0.01 -0.07 0.06 -0.04 1.90 1.86 2jorA11 ARG 33 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.71 2jorA11 ARG 33 HG2 0.00 0.01 0.01 -0.04 1.67 1.66 2jorA11 ARG 33 HG3 0.00 0.05 -0.16 -0.04 1.67 1.53 2jorA11 ARG 33 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 2jorA11 ARG 33 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2jorA11 THR 34 H 0.01 0.20 0.10 -0.55 8.28 8.03 2jorA11 THR 34 HA 0.01 0.09 0.78 -0.75 4.39 4.51 2jorA11 THR 34 HB 0.01 -0.01 -0.05 -0.04 4.32 4.23 2jorA11 THR 34 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.92 2jorA11 GLU 35 H 0.01 0.60 0.31 -0.55 8.60 8.97 2jorA11 GLU 35 HA 0.01 0.18 0.92 -0.75 4.29 4.64 2jorA11 GLU 35 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 2jorA11 GLU 35 HB3 0.01 0.03 0.07 -0.04 1.99 2.05 2jorA11 GLU 35 HG2 0.01 0.07 -0.12 -0.04 2.34 2.25 2jorA11 GLU 35 HG3 0.01 -0.07 -0.08 -0.04 2.34 2.16 2jorA11 THR 36 H 0.01 0.24 0.12 -0.55 8.28 8.10 2jorA11 THR 36 HA 0.01 0.07 0.91 -0.75 4.39 4.63 2jorA11 THR 36 HB 0.01 0.00 -0.07 -0.04 4.32 4.22 2jorA11 THR 36 HG23 0.01 0.02 -0.30 -0.04 1.22 0.91 2jorA11 THR 37 H 0.01 0.43 0.06 -0.55 8.28 8.23 2jorA11 THR 37 HA 0.00 0.15 0.89 -0.75 4.39 4.68 2jorA11 THR 37 HB 0.01 -0.29 0.35 -0.04 4.32 4.34 2jorA11 THR 37 HG23 -0.00 0.01 0.03 -0.04 1.22 1.21 2jorA11 LYS 38 H -0.00 0.27 0.04 -0.55 8.42 8.17 2jorA11 LYS 38 HA -0.01 0.14 0.77 -0.75 4.32 4.46 2jorA11 LYS 38 HB2 0.00 -0.00 -0.15 -0.04 1.87 1.68 2jorA11 LYS 38 HB3 -0.01 0.03 0.16 -0.04 1.79 1.93 2jorA11 LYS 38 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 2jorA11 LYS 38 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 2jorA11 LYS 38 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 2jorA11 LYS 38 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2jorA11 LYS 38 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2jorA11 LYS 38 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2jorA11 GLU 39 H -0.02 0.21 -0.09 -0.55 8.60 8.16 2jorA11 GLU 39 HA -0.02 0.08 0.56 -0.75 4.29 4.16 2jorA11 GLU 39 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.10 2jorA11 GLU 39 HB3 -0.02 0.20 0.29 -0.04 1.99 2.42 2jorA11 GLU 39 HG2 -0.01 -0.06 -0.06 -0.04 2.34 2.15 2jorA11 GLU 39 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.27 2jorA11 VAL 40 H -0.03 0.38 0.23 -0.55 8.24 8.27 2jorA11 VAL 40 HA -0.06 -0.03 0.85 -0.75 4.13 4.13 2jorA11 VAL 40 HB -0.06 -0.02 -0.04 -0.04 2.12 1.96 2jorA11 VAL 40 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.67 2jorA11 VAL 40 HG23 -0.03 0.06 0.12 -0.04 0.95 1.07 2jorA11 VAL 41 H -0.05 0.47 0.32 -0.55 8.24 8.43 2jorA11 VAL 41 HA -0.02 0.13 0.94 -0.75 4.13 4.42 2jorA11 VAL 41 HB -0.01 -0.01 0.25 -0.04 2.12 2.31 2jorA11 VAL 41 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.85 2jorA11 VAL 41 HG23 -0.01 0.03 -0.27 -0.04 0.95 0.66 2jorA11 LYS 42 H -0.03 0.15 0.09 -0.55 8.42 8.07 2jorA11 LYS 42 HA -0.04 -0.04 0.45 -0.75 4.32 3.94 2jorA11 LYS 42 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.85 2jorA11 LYS 42 HB3 -0.03 0.00 0.12 -0.04 1.79 1.85 2jorA11 LYS 42 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.43 2jorA11 LYS 42 HG3 -0.01 0.06 -0.19 -0.04 1.46 1.28 2jorA11 LYS 42 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.66 2jorA11 LYS 42 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 2jorA11 LYS 42 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2jorA11 LYS 42 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2jorA11 SER 43 H -0.02 0.03 0.09 -0.55 8.46 8.01 2jorA11 SER 43 HA -0.00 -0.02 0.20 -0.75 4.49 3.91 2jorA11 SER 43 HB2 0.01 -0.06 -0.33 -0.04 3.95 3.53 2jorA11 SER 43 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.88 2jorA11 GLU 44 H -0.01 0.13 -0.21 -0.55 8.60 7.97 2jorA11 GLU 44 HA -0.01 0.26 0.64 -0.75 4.29 4.42 2jorA11 GLU 44 HB2 -0.01 -0.06 -0.03 -0.04 2.09 1.95 2jorA11 GLU 44 HB3 -0.01 0.05 0.09 -0.04 1.99 2.07 2jorA11 GLU 44 HG2 -0.02 0.06 -0.15 -0.04 2.34 2.19 2jorA11 GLU 44 HG3 -0.02 -0.15 -0.73 -0.04 2.34 1.40 2jorA11 ASP 45 H -0.01 0.15 -0.57 -0.55 8.40 7.42 2jorA11 ASP 45 HA -0.00 -0.01 0.23 -0.75 4.63 4.10 2jorA11 ASP 45 HB2 -0.00 0.20 -0.07 -0.04 2.71 2.79 2jorA11 ASP 45 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.79 2jorA11 GLY 46 H 0.00 0.06 -0.19 -0.55 8.43 7.75 2jorA11 GLY 46 HA2 0.01 0.10 0.29 -0.51 4.01 3.89 2jorA11 GLY 46 HA3 0.00 0.09 0.27 -0.51 4.01 3.87 2jorA11 SER 47 H 0.01 0.19 -0.02 -0.55 8.46 8.10 2jorA11 SER 47 HA 0.03 0.05 0.48 -0.75 4.49 4.29 2jorA11 SER 47 HB2 0.03 -0.02 -0.04 -0.04 3.95 3.89 2jorA11 SER 47 HB3 0.05 0.04 0.23 -0.04 3.93 4.21 2jorA11 ASP 48 H 0.01 0.18 0.03 -0.55 8.40 8.08 2jorA11 ASP 48 HA 0.03 0.29 0.83 -0.75 4.63 5.04 2jorA11 ASP 48 HB2 0.01 0.02 0.20 -0.04 2.71 2.90 2jorA11 ASP 48 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 2jorA11 CYS 49 H 0.05 0.21 -0.26 -0.55 8.50 7.95 2jorA11 CYS 49 HA 0.00 0.18 0.81 -0.75 4.58 4.81 2jorA11 CYS 49 HB2 -0.15 0.02 -0.12 -0.04 2.97 2.69 2jorA11 CYS 49 HB3 -0.07 0.07 -0.16 -0.04 2.97 2.77 2jorA11 GLY 50 H 0.11 0.20 0.03 -0.55 8.43 8.22 2jorA11 GLY 50 HA2 0.24 0.07 0.25 -0.51 4.01 4.06 2jorA11 GLY 50 HA3 0.40 0.10 0.23 -0.51 4.01 4.24 2jorA11 ASP 51 H 0.09 0.06 -0.40 -0.55 8.40 7.61 2jorA11 ASP 51 HA 0.05 0.01 0.26 -0.75 4.63 4.19 2jorA11 ASP 51 HB2 0.07 -0.11 0.19 -0.04 2.71 2.82 2jorA11 ASP 51 HB3 0.05 0.10 0.02 -0.04 2.70 2.82 2jorA11 ALA 52 H 0.11 0.32 0.31 -0.55 8.40 8.60 2jorA11 ALA 52 HA 0.10 0.01 0.38 -0.75 4.34 4.08 2jorA11 ALA 52 HB3 0.10 0.03 0.05 -0.04 1.41 1.55 2jorA11 ASP 53 H 0.17 0.40 0.09 -0.55 8.40 8.52 2jorA11 ASP 53 HA 0.20 0.05 0.49 -0.75 4.63 4.61 2jorA11 ASP 53 HB2 0.22 0.24 0.04 -0.04 2.71 3.16 2jorA11 ASP 53 HB3 0.14 -0.16 0.01 -0.04 2.70 2.64 2jorA11 PHE 54 H 0.28 0.09 0.06 -0.55 8.34 8.22 2jorA11 PHE 54 HA 0.16 0.26 0.29 -0.75 4.62 4.58 2jorA11 PHE 54 HB2 0.09 -0.02 -0.14 -0.04 3.15 3.04 2jorA11 PHE 54 HB3 0.09 -0.03 -0.12 -0.04 3.06 2.96 2jorA11 PHE 54 HD2 0.14 -0.02 -0.10 -0.04 7.28 7.26 2jorA11 PHE 54 HE2 -0.19 -0.13 0.06 -0.04 7.38 7.08 2jorA11 PHE 54 HZ -0.19 -0.05 0.04 -0.04 7.32 7.08 2jorA11 ASP 55 H 0.18 0.17 -1.02 -0.55 8.40 7.19 2jorA11 ASP 55 HA 0.01 -0.22 0.50 -0.75 4.63 4.15 2jorA11 ASP 55 HB2 0.19 0.24 -0.07 -0.04 2.71 3.03 2jorA11 ASP 55 HB3 0.13 0.16 -0.17 -0.04 2.70 2.78 2jorA11 TRP 56 H 0.07 -0.21 0.29 -0.55 7.97 7.57 2jorA11 TRP 56 HA 0.03 0.23 0.66 -0.75 4.62 4.78 2jorA11 TRP 56 HB2 -0.02 0.04 -0.19 -0.04 3.23 3.02 2jorA11 TRP 56 HB3 -0.05 -0.03 -0.00 -0.04 3.23 3.12 2jorA11 TRP 56 HD1 -0.02 -0.03 0.01 -0.04 7.22 7.14 2jorA11 TRP 56 HE1 -0.01 0.01 0.06 -0.04 10.20 10.22 2jorA11 TRP 56 HE3 0.02 0.05 0.08 -0.04 7.59 7.70 2jorA11 TRP 56 HZ2 0.02 -0.00 0.03 -0.04 7.44 7.45 2jorA11 TRP 56 HZ3 0.03 0.02 0.06 -0.04 7.13 7.20 2jorA11 TRP 56 HH2 0.03 -0.00 0.03 -0.04 7.19 7.21 2jorA11 HIS 57 H 0.05 -0.28 0.25 -0.55 8.41 7.88 2jorA11 HIS 57 HA 0.01 0.08 0.50 -0.75 4.63 4.46 2jorA11 HIS 57 HB2 -0.23 -0.09 0.27 -0.04 3.26 3.18 2jorA11 HIS 57 HB3 0.00 0.02 0.28 -0.04 3.20 3.45 2jorA11 HIS 57 HD2 0.25 0.01 0.03 -0.04 6.97 7.21 2jorA11 HIS 57 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2jorA11 HIS 58 H 0.18 0.26 0.40 -0.55 8.41 8.71 2jorA11 HIS 58 HA -0.09 0.07 0.62 -0.75 4.63 4.48 2jorA11 HIS 58 HB2 -0.21 0.06 -0.25 -0.04 3.26 2.83 2jorA11 HIS 58 HB3 -0.36 0.02 -0.03 -0.04 3.20 2.79 2jorA11 HIS 58 HD2 -0.23 -0.01 -0.08 -0.04 6.97 6.59 2jorA11 HIS 58 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.60 2jorA11 THR 59 H -0.11 0.28 0.19 -0.55 8.28 8.09 2jorA11 THR 59 HA -0.70 0.07 0.49 -0.75 4.39 3.50 2jorA11 THR 59 HB -0.47 0.13 -0.01 -0.04 4.32 3.93 2jorA11 THR 59 HG23 -0.53 0.04 0.16 -0.04 1.22 0.84 2jorA11 PHE 60 H -1.82 0.09 0.15 -0.55 8.34 6.20 2jorA11 PHE 60 HA -0.04 0.07 0.50 -0.75 4.62 4.39 2jorA11 PHE 60 HB2 -0.02 0.12 0.04 -0.04 3.15 3.25 2jorA11 PHE 60 HB3 -0.04 -0.02 0.12 -0.04 3.06 3.08 2jorA11 PHE 60 HD2 -0.04 0.10 -0.00 -0.04 7.28 7.30 2jorA11 PHE 60 HE2 -0.02 0.02 0.02 -0.04 7.38 7.36 2jorA11 PHE 60 HZ -0.00 0.01 0.03 -0.04 7.32 7.32 2jorA11 PRO 61 HA 0.06 0.02 0.37 -0.51 4.44 4.38 2jorA11 PRO 61 HB2 0.07 0.06 0.00 -0.04 2.28 2.37 2jorA11 PRO 61 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 2jorA11 PRO 61 HG2 0.07 0.05 0.06 -0.04 2.03 2.17 2jorA11 PRO 61 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 2jorA11 PRO 61 HD2 0.17 0.08 0.22 -0.04 3.68 4.12 2jorA11 PRO 61 HD3 0.10 0.15 0.22 -0.04 3.65 4.09 2jorA11 SER 62 H 0.06 0.13 0.21 -0.55 8.46 8.31 2jorA11 SER 62 HA 0.05 0.01 0.41 -0.75 4.49 4.21 2jorA11 SER 62 HB2 0.13 0.10 0.22 -0.04 3.95 4.36 2jorA11 SER 62 HB3 0.06 -0.05 0.16 -0.04 3.93 4.06 2jorA11 ARG 63 H 0.06 -0.09 -0.43 -0.55 8.46 7.44 2jorA11 ARG 63 HA 0.01 0.05 0.24 -0.75 4.34 3.89 2jorA11 ARG 63 HB2 0.01 -0.24 0.05 -0.04 1.90 1.68 2jorA11 ARG 63 HB3 -0.03 0.22 -0.04 -0.04 1.80 1.91 2jorA11 ARG 63 HG2 0.05 -0.08 -0.03 -0.04 1.67 1.57 2jorA11 ARG 63 HG3 0.06 0.04 -0.36 -0.04 1.67 1.36 2jorA11 ARG 63 HD2 0.10 0.09 0.02 -0.04 3.22 3.39 2jorA11 ARG 63 HD3 0.20 -0.12 -0.12 -0.04 3.22 3.14 2jorA11 GLY 64 H 0.01 -0.05 0.06 -0.55 8.43 7.90 2jorA11 GLY 64 HA2 0.03 0.17 0.67 -0.51 4.01 4.37 2jorA11 GLY 64 HA3 0.02 0.05 0.29 -0.51 4.01 3.85 2jorA11 ASN 65 H -0.02 0.10 0.04 -0.55 8.53 8.10 2jorA11 ASN 65 HA -0.05 0.06 0.45 -0.75 4.76 4.46 2jorA11 ASN 65 HB2 -0.01 0.23 -0.12 -0.04 2.88 2.94 2jorA11 ASN 65 HB3 -0.03 -0.03 0.03 -0.04 2.79 2.73 2jorA11 ASN 65 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 2jorA11 ASN 65 HD22 -0.01 0.07 0.00 -0.04 7.74 7.77 2jorA11 LEU 66 H -0.37 0.18 0.01 -0.55 8.37 7.64 2jorA11 LEU 66 HA -0.11 0.20 0.70 -0.75 4.35 4.39 2jorA11 LEU 66 HB2 -0.16 -0.01 0.05 -0.04 1.64 1.48 2jorA11 LEU 66 HB3 -0.68 -0.09 0.24 -0.04 1.64 1.06 2jorA11 LEU 66 HG 0.12 -0.19 0.16 -0.04 1.64 1.68 2jorA11 LEU 66 HD13 0.08 -0.00 -0.30 -0.04 0.93 0.66 2jorA11 LEU 66 HD23 -0.00 0.03 0.02 -0.04 0.89 0.90 2jorA11 ASP 67 H -0.09 0.33 -0.02 -0.55 8.40 8.07 2jorA11 ASP 67 HA -0.10 -0.02 0.30 -0.75 4.63 4.06 2jorA11 ASP 67 HB2 -0.05 0.01 0.12 -0.04 2.71 2.74 2jorA11 ASP 67 HB3 -0.05 0.00 0.22 -0.04 2.70 2.83 2jorA11 ASP 68 H -0.22 0.17 0.38 -0.55 8.40 8.18 2jorA11 ASP 68 HA -0.02 0.18 0.60 -0.75 4.63 4.63 2jorA11 ASP 68 HB2 -0.10 0.14 0.12 -0.04 2.71 2.83 2jorA11 ASP 68 HB3 -0.69 0.05 0.34 -0.04 2.70 2.36 2jorA11 PHE 69 H -0.60 -0.21 0.28 -0.55 8.34 7.25 2jorA11 PHE 69 HA -0.03 0.17 0.38 -0.75 4.62 4.39 2jorA11 PHE 69 HB2 -0.12 0.07 -0.50 -0.04 3.15 2.55 2jorA11 PHE 69 HB3 -0.12 -0.23 -0.15 -0.04 3.06 2.53 2jorA11 PHE 69 HD2 -0.03 0.05 0.01 -0.04 7.28 7.27 2jorA11 PHE 69 HE2 -0.02 0.00 0.00 -0.04 7.38 7.32 2jorA11 PHE 69 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 2jorA11 PHE 70 H -0.48 -0.25 0.30 -0.55 8.34 7.35 2jorA11 PHE 70 HA -0.02 0.04 0.52 -0.75 4.62 4.41 2jorA11 PHE 70 HB2 0.02 0.26 0.07 -0.04 3.15 3.46 2jorA11 PHE 70 HB3 0.06 -0.02 0.21 -0.04 3.06 3.27 2jorA11 PHE 70 HD2 0.03 0.11 -0.14 -0.04 7.28 7.24 2jorA11 PHE 70 HE2 0.06 0.04 -0.02 -0.04 7.38 7.42 2jorA11 PHE 70 HZ 0.10 0.02 0.01 -0.04 7.32 7.41 2jorA11 HIS 71 H -0.02 -0.29 -0.81 -0.55 8.41 6.75 2jorA11 HIS 71 HA -1.67 0.10 0.44 -0.75 4.63 2.74 2jorA11 HIS 71 HB2 -0.12 0.13 -0.19 -0.04 3.26 3.04 2jorA11 HIS 71 HB3 0.08 -0.00 -0.09 -0.04 3.20 3.15 2jorA11 HIS 71 HD2 0.12 0.01 0.02 -0.04 6.97 7.07 2jorA11 HIS 71 HE1 0.20 -0.07 -0.01 -0.04 7.75 7.82 2jorA11 ARG 72 H -0.12 -0.14 -0.14 -0.55 8.46 7.51 2jorA11 ARG 72 HA -0.31 0.04 0.37 -0.75 4.34 3.69 2jorA11 ARG 72 HB2 -0.05 -0.09 -0.01 -0.04 1.90 1.70 2jorA11 ARG 72 HB3 0.02 0.17 0.06 -0.04 1.80 2.01 2jorA11 ARG 72 HG2 -0.10 -0.00 -0.08 -0.04 1.67 1.44 2jorA11 ARG 72 HG3 -0.06 -0.02 -0.31 -0.04 1.67 1.24 2jorA11 ARG 72 HD2 -0.22 -0.16 -0.01 -0.04 3.22 2.79 2jorA11 ARG 72 HD3 -0.28 0.01 -0.02 -0.04 3.22 2.89 2jorA11 ASP 73 H -0.19 0.13 0.05 -0.55 8.40 7.84 2jorA11 ASP 73 HA 0.05 0.33 0.78 -0.75 4.63 5.04 2jorA11 ASP 73 HB2 -0.11 -0.02 0.12 -0.04 2.71 2.67 2jorA11 ASP 73 HB3 0.00 -0.03 -0.13 -0.04 2.70 2.50 2jorA11 LYS 74 H 0.04 0.18 -0.09 -0.55 8.42 8.00 2jorA11 LYS 74 HA -0.02 0.01 0.36 -0.75 4.32 3.91 2jorA11 LYS 74 HB2 0.06 0.02 0.02 -0.04 1.87 1.93 2jorA11 LYS 74 HB3 0.08 -0.05 0.03 -0.04 1.79 1.82 2jorA11 LYS 74 HG2 0.09 0.06 -0.36 -0.04 1.46 1.21 2jorA11 LYS 74 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.41 2jorA11 LYS 74 HD2 0.11 0.01 -0.02 -0.04 1.69 1.75 2jorA11 LYS 74 HD3 0.13 -0.01 -0.07 -0.04 1.68 1.69 2jorA11 LYS 74 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 2jorA11 LYS 74 HE3 0.15 -0.02 -0.03 -0.04 2.99 3.05 2jorA11 ASP 75 H -0.01 0.11 0.25 -0.55 8.40 8.20 2jorA11 ASP 75 HA -0.00 0.00 0.60 -0.75 4.63 4.48 2jorA11 ASP 75 HB2 -0.03 0.01 0.13 -0.04 2.71 2.79 2jorA11 ASP 75 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.84 2jorA11 ASP 76 H -0.04 0.07 0.13 -0.55 8.40 8.01 2jorA11 ASP 76 HA 0.07 0.06 0.34 -0.75 4.63 4.35 2jorA11 ASP 76 HB2 -1.07 -0.20 0.19 -0.04 2.71 1.59 2jorA11 ASP 76 HB3 -0.20 0.05 0.11 -0.04 2.70 2.62 2jorA11 PHE 77 H -0.97 -0.15 0.21 -0.55 8.34 6.89 2jorA11 PHE 77 HA -0.13 0.10 0.44 -0.75 4.62 4.28 2jorA11 PHE 77 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.13 2jorA11 PHE 77 HB3 -0.04 0.23 -0.14 -0.04 3.06 3.07 2jorA11 PHE 77 HD2 0.06 0.07 -0.27 -0.04 7.28 7.09 2jorA11 PHE 77 HE2 0.14 0.01 -0.04 -0.04 7.38 7.44 2jorA11 PHE 77 HZ 0.12 0.00 -0.02 -0.04 7.32 7.38 2jorA11 PHE 78 H -1.44 -0.19 0.20 -0.55 8.34 6.35 2jorA11 PHE 78 HA -0.15 0.16 0.52 -0.75 4.62 4.39 2jorA11 PHE 78 HB2 -0.21 -0.05 0.14 -0.04 3.15 2.99 2jorA11 PHE 78 HB3 -0.58 0.04 0.11 -0.04 3.06 2.59 2jorA11 PHE 78 HD2 -0.75 0.01 -0.09 -0.04 7.28 6.40 2jorA11 PHE 78 HE2 -0.16 0.04 -0.01 -0.04 7.38 7.21 2jorA11 PHE 78 HZ -0.10 0.05 -0.00 -0.04 7.32 7.23 2jorA11 THR 79 H 0.15 0.15 0.07 -0.55 8.28 8.10 2jorA11 THR 79 HA 0.02 0.13 0.31 -0.75 4.39 4.09 2jorA11 THR 79 HB 0.01 -0.01 -0.04 -0.04 4.32 4.23 2jorA11 THR 79 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19