============================================================================= 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 2.152 4.008 15.933 -99.200 -91.000 PHE 54 1.000 -8.514 3.036 -9.235 -99.200 -91.000 TRP 56 1.040 -3.870 6.443 -7.601 -99.200 -91.000 TRP6 56 1.020 -3.070 7.157 -9.744 -99.200 -91.000 HIS 57 0.900 -1.059 2.446 -0.414 -99.200 -91.000 HIS 58 0.900 1.457 2.508 -6.749 -99.200 -91.000 PHE 60 1.000 8.747 -0.960 -9.408 -99.200 -91.000 PHE 69 1.000 -2.471 4.683 4.398 -99.200 -91.000 PHE 70 1.000 -7.472 7.418 1.771 -99.200 -91.000 HIS 71 0.900 -5.951 12.111 -5.582 -99.200 -91.000 PHE 77 1.000 -22.357 19.237 0.152 -99.200 -91.000 PHE 78 1.000 -22.529 13.162 5.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA4 MET 1 HA -0.00 -0.04 0.07 -0.75 4.52 3.80 2jorA4 MET 1 HB2 -0.00 0.03 0.06 -0.04 2.15 2.20 2jorA4 MET 1 HB3 -0.00 -0.13 0.13 -0.04 2.03 1.99 2jorA4 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 2jorA4 MET 1 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 2jorA4 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2jorA4 ILE 2 H -0.00 0.02 0.05 -0.55 8.25 7.77 2jorA4 ILE 2 HA -0.00 -0.10 0.38 -0.75 4.18 3.70 2jorA4 ILE 2 HB -0.00 0.23 0.06 -0.04 1.89 2.14 2jorA4 ILE 2 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 2jorA4 ILE 2 HG13 -0.00 -0.06 -0.18 -0.04 1.21 0.92 2jorA4 ILE 2 HG23 -0.00 0.01 0.03 -0.04 0.93 0.93 2jorA4 ILE 2 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 2jorA4 ASP 3 H -0.00 -0.05 -0.02 -0.55 8.40 7.78 2jorA4 ASP 3 HA -0.00 0.16 0.33 -0.75 4.63 4.37 2jorA4 ASP 3 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.70 2jorA4 ASP 3 HB3 -0.00 -0.02 0.18 -0.04 2.70 2.81 2jorA4 ASN 4 H -0.00 0.16 0.10 -0.55 8.53 8.24 2jorA4 ASN 4 HA -0.00 0.05 0.51 -0.75 4.76 4.55 2jorA4 ASN 4 HB2 -0.00 0.26 -0.16 -0.04 2.88 2.93 2jorA4 ASN 4 HB3 -0.00 -0.05 -0.02 -0.04 2.79 2.68 2jorA4 ASN 4 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.00 2jorA4 ASN 4 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 2jorA4 GLU 5 H -0.01 0.28 0.22 -0.55 8.60 8.54 2jorA4 GLU 5 HA -0.00 0.13 0.43 -0.75 4.29 4.09 2jorA4 GLU 5 HB2 -0.00 -0.10 0.14 -0.04 2.09 2.09 2jorA4 GLU 5 HB3 -0.00 0.23 0.03 -0.04 1.99 2.20 2jorA4 GLU 5 HG2 -0.00 -0.09 -0.34 -0.04 2.34 1.86 2jorA4 GLU 5 HG3 -0.01 -0.06 -0.29 -0.04 2.34 1.95 2jorA4 LYS 6 H -0.00 0.17 0.08 -0.55 8.42 8.12 2jorA4 LYS 6 HA -0.01 0.12 0.43 -0.75 4.32 4.11 2jorA4 LYS 6 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 2jorA4 LYS 6 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 2jorA4 LYS 6 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 2jorA4 LYS 6 HG3 -0.00 -0.07 0.06 -0.04 1.46 1.41 2jorA4 LYS 6 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2jorA4 LYS 6 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2jorA4 LYS 6 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 2jorA4 LYS 6 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2jorA4 VAL 7 H -0.01 0.62 -0.78 -0.55 8.24 7.51 2jorA4 VAL 7 HA -0.01 -0.04 0.26 -0.75 4.13 3.58 2jorA4 VAL 7 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 2jorA4 VAL 7 HG13 -0.03 0.02 0.03 -0.04 0.97 0.95 2jorA4 VAL 7 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2jorA4 THR 8 H -0.02 0.19 0.20 -0.55 8.28 8.10 2jorA4 THR 8 HA -0.06 0.01 0.60 -0.75 4.39 4.20 2jorA4 THR 8 HB -0.01 -0.02 0.01 -0.04 4.32 4.25 2jorA4 THR 8 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.11 2jorA4 SER 9 H -0.05 0.08 0.02 -0.55 8.46 7.96 2jorA4 SER 9 HA 0.01 0.10 0.46 -0.75 4.49 4.30 2jorA4 SER 9 HB2 -0.01 -0.11 -0.17 -0.04 3.95 3.63 2jorA4 SER 9 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 2jorA4 GLY 10 H -0.02 0.13 0.05 -0.55 8.43 8.05 2jorA4 GLY 10 HA2 0.15 0.05 0.33 -0.51 4.01 4.02 2jorA4 GLY 10 HA3 0.11 0.11 0.44 -0.51 4.01 4.15 2jorA4 HIS 11 H -0.24 0.02 0.11 -0.55 8.41 7.75 2jorA4 HIS 11 HA 0.01 0.06 0.31 -0.75 4.63 4.26 2jorA4 HIS 11 HB2 0.02 0.17 0.03 -0.04 3.26 3.44 2jorA4 HIS 11 HB3 0.01 0.00 0.20 -0.04 3.20 3.37 2jorA4 HIS 11 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 2jorA4 HIS 11 HE1 0.01 0.03 -0.04 -0.04 7.75 7.72 2jorA4 THR 12 H 0.17 0.09 0.21 -0.55 8.28 8.19 2jorA4 THR 12 HA 0.04 0.01 0.34 -0.75 4.39 4.02 2jorA4 THR 12 HB 0.00 0.03 0.01 -0.04 4.32 4.32 2jorA4 THR 12 HG23 0.03 -0.02 0.09 -0.04 1.22 1.28 2jorA4 THR 13 H 0.09 0.15 -0.14 -0.55 8.28 7.83 2jorA4 THR 13 HA 0.12 -0.00 0.25 -0.75 4.39 4.00 2jorA4 THR 13 HB 0.04 0.16 0.23 -0.04 4.32 4.71 2jorA4 THR 13 HG23 0.08 -0.01 0.00 -0.04 1.22 1.25 2jorA4 THR 14 H 0.06 0.22 0.19 -0.55 8.28 8.21 2jorA4 THR 14 HA -0.08 0.09 0.48 -0.75 4.39 4.13 2jorA4 THR 14 HB 0.19 -0.05 -0.14 -0.04 4.32 4.27 2jorA4 THR 14 HG23 -0.09 0.02 0.00 -0.04 1.22 1.11 2jorA4 THR 15 H -0.02 0.15 0.12 -0.55 8.28 7.98 2jorA4 THR 15 HA 0.03 0.15 0.84 -0.75 4.39 4.65 2jorA4 THR 15 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 2jorA4 THR 15 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2jorA4 ARG 16 H 0.04 0.22 0.17 -0.55 8.46 8.33 2jorA4 ARG 16 HA 0.07 0.13 0.86 -0.75 4.34 4.66 2jorA4 ARG 16 HB2 0.05 0.03 -0.00 -0.04 1.90 1.94 2jorA4 ARG 16 HB3 0.08 0.03 0.11 -0.04 1.80 1.97 2jorA4 ARG 16 HG2 0.13 0.06 -0.39 -0.04 1.67 1.42 2jorA4 ARG 16 HG3 0.08 0.04 -0.19 -0.04 1.67 1.55 2jorA4 ARG 16 HD2 0.08 -0.00 -0.06 -0.04 3.22 3.20 2jorA4 ARG 16 HD3 0.11 0.02 -0.07 -0.04 3.22 3.24 2jorA4 ARG 17 H 0.04 0.27 0.21 -0.55 8.46 8.43 2jorA4 ARG 17 HA 0.01 0.01 0.14 -0.75 4.34 3.75 2jorA4 ARG 17 HB2 0.02 -0.05 -0.37 -0.04 1.90 1.46 2jorA4 ARG 17 HB3 0.01 0.12 0.30 -0.04 1.80 2.19 2jorA4 ARG 17 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 2jorA4 ARG 17 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.49 2jorA4 ARG 17 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2jorA4 ARG 17 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 2jorA4 SER 18 H 0.02 -0.09 -0.08 -0.55 8.46 7.77 2jorA4 SER 18 HA -0.01 0.21 0.62 -0.75 4.49 4.55 2jorA4 SER 18 HB2 -0.01 0.07 -0.03 -0.04 3.95 3.94 2jorA4 SER 18 HB3 0.00 0.05 -0.35 -0.04 3.93 3.59 2jorA4 CYS 19 H 0.02 -0.22 0.16 -0.55 8.50 7.92 2jorA4 CYS 19 HA -0.00 0.11 0.59 -0.75 4.58 4.53 2jorA4 CYS 19 HB2 0.04 0.07 -0.18 -0.04 2.97 2.86 2jorA4 CYS 19 HB3 0.09 0.17 0.05 -0.04 2.97 3.24 2jorA4 SER 20 H -0.01 -0.02 0.18 -0.55 8.46 8.07 2jorA4 SER 20 HA -0.01 0.03 0.56 -0.75 4.49 4.32 2jorA4 SER 20 HB2 -0.02 -0.02 -0.06 -0.04 3.95 3.80 2jorA4 SER 20 HB3 -0.12 0.08 0.03 -0.04 3.93 3.88 2jorA4 LYS 21 H 0.03 0.36 0.32 -0.55 8.42 8.58 2jorA4 LYS 21 HA 0.15 0.13 0.84 -0.75 4.32 4.68 2jorA4 LYS 21 HB2 0.09 -0.07 0.27 -0.04 1.87 2.12 2jorA4 LYS 21 HB3 0.16 0.03 0.03 -0.04 1.79 1.96 2jorA4 LYS 21 HG2 0.17 0.10 -0.50 -0.04 1.46 1.20 2jorA4 LYS 21 HG3 0.15 -0.06 0.03 -0.04 1.46 1.53 2jorA4 LYS 21 HD2 0.31 -0.03 -0.02 -0.04 1.69 1.91 2jorA4 LYS 21 HD3 0.56 0.02 0.14 -0.04 1.68 2.35 2jorA4 LYS 21 HE2 0.30 -0.02 0.05 -0.04 2.99 3.28 2jorA4 LYS 21 HE3 0.31 0.06 0.08 -0.04 2.99 3.40 2jorA4 VAL 22 H -0.05 0.24 0.04 -0.55 8.24 7.92 2jorA4 VAL 22 HA -0.02 0.12 0.91 -0.75 4.13 4.39 2jorA4 VAL 22 HB -0.05 0.02 0.04 -0.04 2.12 2.09 2jorA4 VAL 22 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 2jorA4 VAL 22 HG23 -0.02 0.02 -0.31 -0.04 0.95 0.60 2jorA4 ILE 23 H -0.02 0.39 -0.08 -0.55 8.25 7.99 2jorA4 ILE 23 HA -0.11 0.20 0.89 -0.75 4.18 4.41 2jorA4 ILE 23 HB 0.01 0.00 0.14 -0.04 1.89 1.99 2jorA4 ILE 23 HG12 0.11 -0.01 -0.07 -0.04 1.49 1.47 2jorA4 ILE 23 HG13 -0.06 0.17 -0.09 -0.04 1.21 1.19 2jorA4 ILE 23 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2jorA4 ILE 23 HD13 0.08 0.04 -0.31 -0.04 0.88 0.65 2jorA4 THR 24 H -0.10 0.21 0.02 -0.55 8.28 7.86 2jorA4 THR 24 HA -0.05 0.36 1.00 -0.75 4.39 4.95 2jorA4 THR 24 HB -0.10 0.00 -0.15 -0.04 4.32 4.03 2jorA4 THR 24 HG23 -0.37 -0.01 0.01 -0.04 1.22 0.81 2jorA4 LYS 25 H -0.02 0.68 0.19 -0.55 8.42 8.72 2jorA4 LYS 25 HA -0.02 0.18 0.91 -0.75 4.32 4.63 2jorA4 LYS 25 HB2 0.00 -0.07 0.18 -0.04 1.87 1.94 2jorA4 LYS 25 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 2jorA4 LYS 25 HG2 -0.03 0.13 -0.25 -0.04 1.46 1.27 2jorA4 LYS 25 HG3 -0.02 -0.03 -0.29 -0.04 1.46 1.08 2jorA4 LYS 25 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2jorA4 LYS 25 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 2jorA4 LYS 25 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.86 2jorA4 LYS 25 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.83 2jorA4 THR 26 H 0.14 0.17 0.10 -0.55 8.28 8.14 2jorA4 THR 26 HA 0.06 0.22 0.97 -0.75 4.39 4.89 2jorA4 THR 26 HB 0.22 -0.05 0.15 -0.04 4.32 4.60 2jorA4 THR 26 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 2jorA4 VAL 27 H 0.03 0.61 0.28 -0.55 8.24 8.61 2jorA4 VAL 27 HA 0.03 0.11 0.86 -0.75 4.13 4.37 2jorA4 VAL 27 HB 0.02 -0.08 0.20 -0.04 2.12 2.22 2jorA4 VAL 27 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2jorA4 VAL 27 HG23 0.02 0.03 -0.13 -0.04 0.95 0.83 2jorA4 THR 28 H 0.01 0.20 0.09 -0.55 8.28 8.03 2jorA4 THR 28 HA -0.00 0.25 0.90 -0.75 4.39 4.78 2jorA4 THR 28 HB -0.01 0.03 -0.01 -0.04 4.32 4.28 2jorA4 THR 28 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 2jorA4 ASN 29 H 0.00 0.50 0.12 -0.55 8.53 8.60 2jorA4 ASN 29 HA -0.00 0.15 0.83 -0.75 4.76 4.99 2jorA4 ASN 29 HB2 0.00 0.06 -0.01 -0.04 2.88 2.89 2jorA4 ASN 29 HB3 0.00 -0.05 0.19 -0.04 2.79 2.89 2jorA4 ASN 29 HD21 0.00 0.06 -0.01 -0.04 7.03 7.05 2jorA4 ASN 29 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 2jorA4 ALA 30 H -0.00 0.25 0.17 -0.55 8.40 8.27 2jorA4 ALA 30 HA -0.01 0.09 0.31 -0.75 4.34 3.97 2jorA4 ALA 30 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 2jorA4 ASP 31 H -0.00 -0.08 -0.95 -0.55 8.40 6.82 2jorA4 ASP 31 HA -0.00 0.11 0.44 -0.75 4.63 4.42 2jorA4 ASP 31 HB2 -0.00 -0.07 0.03 -0.04 2.71 2.62 2jorA4 ASP 31 HB3 -0.00 0.04 0.08 -0.04 2.70 2.78 2jorA4 GLY 32 H -0.00 0.56 -0.29 -0.55 8.43 8.15 2jorA4 GLY 32 HA2 -0.00 -0.00 0.24 -0.51 4.01 3.73 2jorA4 GLY 32 HA3 -0.00 0.15 0.76 -0.51 4.01 4.41 2jorA4 ARG 33 H -0.00 0.06 0.04 -0.55 8.46 8.00 2jorA4 ARG 33 HA 0.00 0.19 0.75 -0.75 4.34 4.52 2jorA4 ARG 33 HB2 0.00 -0.09 0.08 -0.04 1.90 1.85 2jorA4 ARG 33 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 2jorA4 ARG 33 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 2jorA4 ARG 33 HG3 0.00 0.07 -0.20 -0.04 1.67 1.50 2jorA4 ARG 33 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2jorA4 ARG 33 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 2jorA4 THR 34 H 0.00 0.19 0.10 -0.55 8.28 8.02 2jorA4 THR 34 HA 0.01 0.27 0.79 -0.75 4.39 4.70 2jorA4 THR 34 HB 0.00 -0.02 -0.04 -0.04 4.32 4.22 2jorA4 THR 34 HG23 -0.00 -0.01 -0.22 -0.04 1.22 0.95 2jorA4 GLU 35 H 0.01 0.38 0.27 -0.55 8.60 8.72 2jorA4 GLU 35 HA 0.01 0.19 0.92 -0.75 4.29 4.65 2jorA4 GLU 35 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 2jorA4 GLU 35 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 2jorA4 GLU 35 HG2 0.01 -0.09 -0.14 -0.04 2.34 2.08 2jorA4 GLU 35 HG3 0.01 0.03 -0.03 -0.04 2.34 2.30 2jorA4 THR 36 H 0.01 0.23 0.12 -0.55 8.28 8.10 2jorA4 THR 36 HA 0.03 0.20 0.98 -0.75 4.39 4.84 2jorA4 THR 36 HB 0.03 0.01 -0.07 -0.04 4.32 4.24 2jorA4 THR 36 HG23 0.02 -0.00 -0.28 -0.04 1.22 0.91 2jorA4 THR 37 H 0.02 0.60 0.20 -0.55 8.28 8.55 2jorA4 THR 37 HA 0.01 0.13 0.83 -0.75 4.39 4.60 2jorA4 THR 37 HB 0.00 -0.06 0.23 -0.04 4.32 4.45 2jorA4 THR 37 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 2jorA4 LYS 38 H 0.01 0.23 0.05 -0.55 8.42 8.16 2jorA4 LYS 38 HA -0.01 0.34 0.95 -0.75 4.32 4.85 2jorA4 LYS 38 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 2jorA4 LYS 38 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 2jorA4 LYS 38 HG2 0.00 0.01 -0.23 -0.04 1.46 1.20 2jorA4 LYS 38 HG3 0.01 -0.06 -0.55 -0.04 1.46 0.82 2jorA4 LYS 38 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 2jorA4 LYS 38 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2jorA4 LYS 38 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2jorA4 LYS 38 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2jorA4 GLU 39 H 0.00 0.27 -0.10 -0.55 8.60 8.22 2jorA4 GLU 39 HA 0.01 0.09 0.52 -0.75 4.29 4.16 2jorA4 GLU 39 HB2 0.02 -0.01 0.20 -0.04 2.09 2.26 2jorA4 GLU 39 HB3 0.03 0.03 0.07 -0.04 1.99 2.07 2jorA4 GLU 39 HG2 0.01 -0.10 -0.00 -0.04 2.34 2.22 2jorA4 GLU 39 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 2jorA4 VAL 40 H 0.00 0.41 0.25 -0.55 8.24 8.35 2jorA4 VAL 40 HA 0.00 0.08 0.90 -0.75 4.13 4.36 2jorA4 VAL 40 HB -0.01 -0.02 -0.01 -0.04 2.12 2.05 2jorA4 VAL 40 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 2jorA4 VAL 40 HG23 -0.00 0.00 0.13 -0.04 0.95 1.04 2jorA4 VAL 41 H 0.02 0.62 0.27 -0.55 8.24 8.60 2jorA4 VAL 41 HA 0.01 0.14 0.84 -0.75 4.13 4.37 2jorA4 VAL 41 HB 0.02 -0.03 -0.04 -0.04 2.12 2.02 2jorA4 VAL 41 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 2jorA4 VAL 41 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 2jorA4 LYS 42 H -0.00 0.23 0.06 -0.55 8.42 8.15 2jorA4 LYS 42 HA -0.01 0.00 0.91 -0.75 4.32 4.47 2jorA4 LYS 42 HB2 -0.02 0.00 0.13 -0.04 1.87 1.94 2jorA4 LYS 42 HB3 -0.03 0.12 0.00 -0.04 1.79 1.84 2jorA4 LYS 42 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.29 2jorA4 LYS 42 HG3 -0.01 -0.06 -0.29 -0.04 1.46 1.05 2jorA4 LYS 42 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 2jorA4 LYS 42 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 2jorA4 LYS 42 HE2 -0.02 -0.02 -0.12 -0.04 2.99 2.79 2jorA4 LYS 42 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 2jorA4 SER 43 H -0.01 0.07 -0.11 -0.55 8.46 7.87 2jorA4 SER 43 HA -0.01 0.12 0.28 -0.75 4.49 4.13 2jorA4 SER 43 HB2 -0.01 -0.21 -0.66 -0.04 3.95 3.03 2jorA4 SER 43 HB3 -0.02 0.01 -0.44 -0.04 3.93 3.43 2jorA4 GLU 44 H -0.01 0.26 0.09 -0.55 8.60 8.40 2jorA4 GLU 44 HA -0.03 0.12 0.68 -0.75 4.29 4.31 2jorA4 GLU 44 HB2 -0.02 0.09 -0.23 -0.04 2.09 1.89 2jorA4 GLU 44 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.89 2jorA4 GLU 44 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 2jorA4 GLU 44 HG3 -0.02 -0.12 0.09 -0.04 2.34 2.25 2jorA4 ASP 45 H -0.02 0.16 0.12 -0.55 8.40 8.11 2jorA4 ASP 45 HA -0.02 0.01 0.33 -0.75 4.63 4.20 2jorA4 ASP 45 HB2 -0.01 0.14 -0.11 -0.04 2.71 2.69 2jorA4 ASP 45 HB3 -0.01 -0.00 0.20 -0.04 2.70 2.85 2jorA4 GLY 46 H -0.02 0.06 -0.56 -0.55 8.43 7.36 2jorA4 GLY 46 HA2 -0.02 0.09 0.49 -0.51 4.01 4.05 2jorA4 GLY 46 HA3 -0.02 0.08 0.25 -0.51 4.01 3.81 2jorA4 SER 47 H -0.02 0.29 0.21 -0.55 8.46 8.39 2jorA4 SER 47 HA -0.03 0.06 0.56 -0.75 4.49 4.33 2jorA4 SER 47 HB2 -0.03 -0.21 0.10 -0.04 3.95 3.77 2jorA4 SER 47 HB3 -0.03 0.13 -0.12 -0.04 3.93 3.87 2jorA4 ASP 48 H -0.03 -0.23 0.30 -0.55 8.40 7.89 2jorA4 ASP 48 HA -0.05 0.15 0.55 -0.75 4.63 4.53 2jorA4 ASP 48 HB2 -0.02 0.13 -0.28 -0.04 2.71 2.50 2jorA4 ASP 48 HB3 -0.02 -0.14 -0.36 -0.04 2.70 2.15 2jorA4 CYS 49 H -0.04 -0.12 0.23 -0.55 8.50 8.02 2jorA4 CYS 49 HA -0.14 0.26 0.80 -0.75 4.58 4.75 2jorA4 CYS 49 HB2 0.00 -0.17 0.18 -0.04 2.97 2.94 2jorA4 CYS 49 HB3 -0.02 0.03 0.08 -0.04 2.97 3.03 2jorA4 GLY 50 H -0.11 0.13 0.02 -0.55 8.43 7.92 2jorA4 GLY 50 HA2 -0.08 0.05 0.26 -0.51 4.01 3.73 2jorA4 GLY 50 HA3 -0.06 0.04 0.19 -0.51 4.01 3.67 2jorA4 ASP 51 H -0.01 -0.21 -0.05 -0.55 8.40 7.59 2jorA4 ASP 51 HA -0.02 0.15 0.59 -0.75 4.63 4.60 2jorA4 ASP 51 HB2 -0.01 0.08 -0.13 -0.04 2.71 2.61 2jorA4 ASP 51 HB3 0.00 -0.04 0.13 -0.04 2.70 2.76 2jorA4 ALA 52 H 0.00 0.10 -0.03 -0.55 8.40 7.93 2jorA4 ALA 52 HA 0.02 0.11 0.49 -0.75 4.34 4.21 2jorA4 ALA 52 HB3 0.16 0.03 0.01 -0.04 1.41 1.57 2jorA4 ASP 53 H 0.07 0.01 0.13 -0.55 8.40 8.07 2jorA4 ASP 53 HA 0.04 -0.09 0.53 -0.75 4.63 4.35 2jorA4 ASP 53 HB2 -0.16 0.22 0.45 -0.04 2.71 3.17 2jorA4 ASP 53 HB3 -0.05 -0.32 0.29 -0.04 2.70 2.58 2jorA4 PHE 54 H 0.15 0.19 0.34 -0.55 8.34 8.46 2jorA4 PHE 54 HA 0.08 0.07 0.41 -0.75 4.62 4.43 2jorA4 PHE 54 HB2 0.20 0.07 -0.41 -0.04 3.15 2.97 2jorA4 PHE 54 HB3 0.37 -0.22 0.13 -0.04 3.06 3.30 2jorA4 PHE 54 HD2 0.06 -0.02 0.08 -0.04 7.28 7.36 2jorA4 PHE 54 HE2 0.03 -0.02 0.03 -0.04 7.38 7.38 2jorA4 PHE 54 HZ 0.07 -0.01 0.03 -0.04 7.32 7.36 2jorA4 ASP 55 H 0.45 0.16 0.09 -0.55 8.40 8.55 2jorA4 ASP 55 HA 0.43 0.08 0.60 -0.75 4.63 5.00 2jorA4 ASP 55 HB2 0.14 -0.03 0.14 -0.04 2.71 2.92 2jorA4 ASP 55 HB3 0.31 0.38 0.42 -0.04 2.70 3.77 2jorA4 TRP 56 H 0.46 0.12 0.02 -0.55 7.97 8.02 2jorA4 TRP 56 HA -0.44 0.23 0.79 -0.75 4.62 4.44 2jorA4 TRP 56 HB2 -0.02 -0.04 -0.03 -0.04 3.23 3.10 2jorA4 TRP 56 HB3 -0.06 0.07 0.10 -0.04 3.23 3.29 2jorA4 TRP 56 HD1 0.05 -0.20 -0.16 -0.04 7.22 6.87 2jorA4 TRP 56 HE1 -0.46 0.01 0.01 -0.04 10.20 9.71 2jorA4 TRP 56 HE3 0.00 0.02 0.02 -0.04 7.59 7.59 2jorA4 TRP 56 HZ2 -0.27 0.02 -0.00 -0.04 7.44 7.14 2jorA4 TRP 56 HZ3 -0.01 0.03 0.00 -0.04 7.13 7.11 2jorA4 TRP 56 HH2 -0.05 0.02 -0.00 -0.04 7.19 7.12 2jorA4 HIS 57 H 0.22 0.04 -0.11 -0.55 8.41 8.02 2jorA4 HIS 57 HA -0.03 0.31 0.67 -0.75 4.63 4.82 2jorA4 HIS 57 HB2 -0.22 0.03 -0.01 -0.04 3.26 3.03 2jorA4 HIS 57 HB3 -0.17 -0.23 -0.09 -0.04 3.20 2.67 2jorA4 HIS 57 HD2 0.04 -0.13 0.16 -0.04 6.97 6.99 2jorA4 HIS 57 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 2jorA4 HIS 58 H 0.19 0.27 0.18 -0.55 8.41 8.51 2jorA4 HIS 58 HA -0.18 0.07 0.41 -0.75 4.63 4.18 2jorA4 HIS 58 HB2 -0.26 -0.14 0.20 -0.04 3.26 3.03 2jorA4 HIS 58 HB3 -0.33 0.36 -0.04 -0.04 3.20 3.15 2jorA4 HIS 58 HD2 -0.24 0.01 -0.06 -0.04 6.97 6.64 2jorA4 HIS 58 HE1 -0.17 -0.01 0.01 -0.04 7.75 7.54 2jorA4 THR 59 H -0.63 0.07 0.09 -0.55 8.28 7.26 2jorA4 THR 59 HA -0.60 -0.04 0.38 -0.75 4.39 3.38 2jorA4 THR 59 HB -0.05 0.16 0.09 -0.04 4.32 4.48 2jorA4 THR 59 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.15 2jorA4 PHE 60 H -0.16 0.07 0.12 -0.55 8.34 7.81 2jorA4 PHE 60 HA -0.05 0.14 0.55 -0.75 4.62 4.51 2jorA4 PHE 60 HB2 -0.04 -0.05 0.09 -0.04 3.15 3.12 2jorA4 PHE 60 HB3 -0.03 0.03 0.15 -0.04 3.06 3.16 2jorA4 PHE 60 HD2 -0.05 -0.02 0.07 -0.04 7.28 7.23 2jorA4 PHE 60 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.28 2jorA4 PHE 60 HZ -0.06 0.03 -0.02 -0.04 7.32 7.22 2jorA4 PRO 61 HA 0.03 -0.00 0.36 -0.51 4.44 4.32 2jorA4 PRO 61 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 2jorA4 PRO 61 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2jorA4 PRO 61 HG2 0.06 0.17 0.07 -0.04 2.03 2.29 2jorA4 PRO 61 HG3 0.04 0.01 -0.02 -0.04 2.03 2.03 2jorA4 PRO 61 HD2 0.18 0.12 0.33 -0.04 3.68 4.28 2jorA4 PRO 61 HD3 0.05 0.18 0.31 -0.04 3.65 4.15 2jorA4 SER 62 H 0.10 0.10 -0.29 -0.55 8.46 7.82 2jorA4 SER 62 HA 0.02 0.05 0.35 -0.75 4.49 4.16 2jorA4 SER 62 HB2 0.04 -0.04 0.01 -0.04 3.95 3.92 2jorA4 SER 62 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 2jorA4 ARG 63 H 0.08 0.26 -0.55 -0.55 8.46 7.70 2jorA4 ARG 63 HA 0.03 0.13 0.74 -0.75 4.34 4.49 2jorA4 ARG 63 HB2 0.06 -0.12 -0.01 -0.04 1.90 1.80 2jorA4 ARG 63 HB3 0.06 0.05 0.03 -0.04 1.80 1.89 2jorA4 ARG 63 HG2 0.03 0.07 0.16 -0.04 1.67 1.89 2jorA4 ARG 63 HG3 0.03 -0.01 0.07 -0.04 1.67 1.71 2jorA4 ARG 63 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 2jorA4 ARG 63 HD3 0.05 -0.06 0.02 -0.04 3.22 3.18 2jorA4 GLY 64 H 0.03 0.68 -0.42 -0.55 8.43 8.17 2jorA4 GLY 64 HA2 0.02 -0.10 0.43 -0.51 4.01 3.84 2jorA4 GLY 64 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 2jorA4 ASN 65 H 0.01 -0.06 0.04 -0.55 8.53 7.98 2jorA4 ASN 65 HA 0.00 0.25 0.26 -0.75 4.76 4.53 2jorA4 ASN 65 HB2 -0.00 -0.02 -0.04 -0.04 2.88 2.78 2jorA4 ASN 65 HB3 -0.01 -0.00 -0.03 -0.04 2.79 2.70 2jorA4 ASN 65 HD21 -0.01 -0.02 -0.55 -0.04 7.03 6.40 2jorA4 ASN 65 HD22 -0.02 -0.01 -0.11 -0.04 7.74 7.56 2jorA4 LEU 66 H 0.06 0.36 0.20 -0.55 8.37 8.44 2jorA4 LEU 66 HA 0.03 0.20 0.65 -0.75 4.35 4.46 2jorA4 LEU 66 HB2 0.11 0.06 0.11 -0.04 1.64 1.88 2jorA4 LEU 66 HB3 0.14 -0.13 0.36 -0.04 1.64 1.96 2jorA4 LEU 66 HG 0.06 -0.18 -0.17 -0.04 1.64 1.31 2jorA4 LEU 66 HD13 0.00 0.03 -0.16 -0.04 0.93 0.77 2jorA4 LEU 66 HD23 0.15 0.04 -0.02 -0.04 0.89 1.01 2jorA4 ASP 67 H -0.01 0.39 -0.07 -0.55 8.40 8.17 2jorA4 ASP 67 HA -0.08 -0.02 0.28 -0.75 4.63 4.05 2jorA4 ASP 67 HB2 -0.03 0.02 0.08 -0.04 2.71 2.73 2jorA4 ASP 67 HB3 -0.04 -0.00 0.18 -0.04 2.70 2.80 2jorA4 ASP 68 H -0.15 0.12 0.23 -0.55 8.40 8.05 2jorA4 ASP 68 HA -0.11 0.15 0.63 -0.75 4.63 4.54 2jorA4 ASP 68 HB2 -0.03 0.12 -0.33 -0.04 2.71 2.43 2jorA4 ASP 68 HB3 0.02 -0.09 0.02 -0.04 2.70 2.61 2jorA4 PHE 69 H -0.07 0.08 0.05 -0.55 8.34 7.84 2jorA4 PHE 69 HA -0.77 0.07 0.46 -0.75 4.62 3.63 2jorA4 PHE 69 HB2 -0.76 -0.04 -0.36 -0.04 3.15 1.95 2jorA4 PHE 69 HB3 -1.07 -0.02 0.00 -0.04 3.06 1.94 2jorA4 PHE 69 HD2 -0.33 -0.07 0.04 -0.04 7.28 6.87 2jorA4 PHE 69 HE2 -0.11 -0.05 -0.02 -0.04 7.38 7.16 2jorA4 PHE 69 HZ -0.05 -0.03 -0.09 -0.04 7.32 7.11 2jorA4 PHE 70 H -0.59 0.31 0.19 -0.55 8.34 7.70 2jorA4 PHE 70 HA 0.30 -0.01 0.64 -0.75 4.62 4.80 2jorA4 PHE 70 HB2 0.14 -0.06 -0.08 -0.04 3.15 3.11 2jorA4 PHE 70 HB3 0.17 0.18 -0.05 -0.04 3.06 3.32 2jorA4 PHE 70 HD2 0.06 0.06 -0.25 -0.04 7.28 7.11 2jorA4 PHE 70 HE2 -0.09 0.04 -0.04 -0.04 7.38 7.26 2jorA4 PHE 70 HZ -0.06 0.04 -0.03 -0.04 7.32 7.23 2jorA4 HIS 71 H 0.39 0.06 -0.01 -0.55 8.41 8.30 2jorA4 HIS 71 HA 0.10 0.17 0.55 -0.75 4.63 4.70 2jorA4 HIS 71 HB2 -0.12 0.11 -0.19 -0.04 3.26 3.03 2jorA4 HIS 71 HB3 -0.48 -0.09 -0.02 -0.04 3.20 2.56 2jorA4 HIS 71 HD2 -0.63 -0.02 -0.12 -0.04 6.97 6.15 2jorA4 HIS 71 HE1 -0.09 0.02 0.02 -0.04 7.75 7.65 2jorA4 ARG 72 H 0.15 0.02 0.06 -0.55 8.46 8.13 2jorA4 ARG 72 HA -0.13 0.15 0.49 -0.75 4.34 4.10 2jorA4 ARG 72 HB2 0.16 -0.09 0.18 -0.04 1.90 2.11 2jorA4 ARG 72 HB3 0.04 0.09 0.09 -0.04 1.80 1.98 2jorA4 ARG 72 HG2 -0.27 -0.09 0.03 -0.04 1.67 1.29 2jorA4 ARG 72 HG3 0.15 0.04 0.03 -0.04 1.67 1.86 2jorA4 ARG 72 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.12 2jorA4 ARG 72 HD3 -0.06 0.04 0.00 -0.04 3.22 3.16 2jorA4 ASP 73 H -0.09 0.61 0.31 -0.55 8.40 8.69 2jorA4 ASP 73 HA 0.06 0.05 0.39 -0.75 4.63 4.38 2jorA4 ASP 73 HB2 -0.02 -0.18 0.02 -0.04 2.71 2.48 2jorA4 ASP 73 HB3 0.09 0.07 -0.23 -0.04 2.70 2.59 2jorA4 LYS 74 H -0.01 0.03 0.17 -0.55 8.42 8.06 2jorA4 LYS 74 HA -0.04 0.11 0.45 -0.75 4.32 4.09 2jorA4 LYS 74 HB2 -0.01 0.03 0.12 -0.04 1.87 1.96 2jorA4 LYS 74 HB3 -0.03 0.19 0.00 -0.04 1.79 1.91 2jorA4 LYS 74 HG2 0.01 -0.14 -0.35 -0.04 1.46 0.94 2jorA4 LYS 74 HG3 0.01 0.04 -0.26 -0.04 1.46 1.20 2jorA4 LYS 74 HD2 0.01 0.03 -0.10 -0.04 1.69 1.59 2jorA4 LYS 74 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.54 2jorA4 LYS 74 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2jorA4 LYS 74 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 2jorA4 ASP 75 H -0.01 0.29 0.18 -0.55 8.40 8.32 2jorA4 ASP 75 HA -0.01 0.12 0.51 -0.75 4.63 4.49 2jorA4 ASP 75 HB2 -0.05 -0.04 -0.21 -0.04 2.71 2.37 2jorA4 ASP 75 HB3 -0.04 0.05 -0.08 -0.04 2.70 2.59 2jorA4 ASP 76 H 0.00 0.11 0.10 -0.55 8.40 8.06 2jorA4 ASP 76 HA 0.07 0.03 0.38 -0.75 4.63 4.36 2jorA4 ASP 76 HB2 0.04 -0.00 0.14 -0.04 2.71 2.84 2jorA4 ASP 76 HB3 0.05 0.07 0.04 -0.04 2.70 2.82 2jorA4 PHE 77 H 0.22 0.07 0.17 -0.55 8.34 8.24 2jorA4 PHE 77 HA 0.05 0.03 0.47 -0.75 4.62 4.42 2jorA4 PHE 77 HB2 0.02 0.03 0.15 -0.04 3.15 3.31 2jorA4 PHE 77 HB3 0.04 0.02 0.11 -0.04 3.06 3.19 2jorA4 PHE 77 HD2 0.01 0.05 -0.09 -0.04 7.28 7.21 2jorA4 PHE 77 HE2 -0.03 0.06 -0.03 -0.04 7.38 7.34 2jorA4 PHE 77 HZ -0.04 0.21 -0.00 -0.04 7.32 7.45 2jorA4 PHE 78 H -1.01 -0.17 0.22 -0.55 8.34 6.83 2jorA4 PHE 78 HA -0.21 0.10 0.39 -0.75 4.62 4.15 2jorA4 PHE 78 HB2 -0.11 0.17 -0.25 -0.04 3.15 2.92 2jorA4 PHE 78 HB3 -0.19 -0.03 -0.14 -0.04 3.06 2.66 2jorA4 PHE 78 HD2 -0.08 0.01 0.02 -0.04 7.28 7.19 2jorA4 PHE 78 HE2 -0.04 -0.01 0.02 -0.04 7.38 7.31 2jorA4 PHE 78 HZ -0.03 -0.01 0.02 -0.04 7.32 7.25 2jorA4 THR 79 H -1.50 -0.19 0.13 -0.55 8.28 6.17 2jorA4 THR 79 HA -0.38 0.18 0.35 -0.75 4.39 3.78 2jorA4 THR 79 HB -0.19 -0.03 -0.04 -0.04 4.32 4.02 2jorA4 THR 79 HG23 -0.10 0.01 0.05 -0.04 1.22 1.14