============================================================================= 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 -2.678 1.021 19.858 -99.200 -91.000 PHE 54 1.000 -9.936 2.749 4.021 -99.200 -91.000 TRP 56 1.040 -5.963 3.522 -4.691 -99.200 -91.000 TRP6 56 1.020 -6.180 2.172 -6.659 -99.200 -91.000 HIS 57 0.900 0.110 3.168 -0.226 -99.200 -91.000 HIS 58 0.900 -0.034 1.738 -9.446 -99.200 -91.000 PHE 60 1.000 8.194 -3.653 -8.777 -99.200 -91.000 PHE 69 1.000 -0.345 10.481 -3.227 -99.200 -91.000 PHE 70 1.000 1.769 6.212 4.118 -99.200 -91.000 HIS 71 0.900 -4.308 7.648 6.441 -99.200 -91.000 PHE 77 1.000 -19.299 18.648 -7.527 -99.200 -91.000 PHE 78 1.000 -12.736 22.098 -4.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA6 MET 1 HA 0.00 0.00 0.13 -0.75 4.52 3.90 2jorA6 MET 1 HB2 0.00 -0.10 0.14 -0.04 2.15 2.15 2jorA6 MET 1 HB3 0.00 -0.03 0.03 -0.04 2.03 2.00 2jorA6 MET 1 HG2 0.00 0.02 0.02 -0.04 2.63 2.63 2jorA6 MET 1 HG3 0.00 0.02 0.04 -0.04 2.56 2.57 2jorA6 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 2jorA6 ILE 2 H 0.00 0.10 0.06 -0.55 8.25 7.86 2jorA6 ILE 2 HA 0.00 -0.01 0.31 -0.75 4.18 3.73 2jorA6 ILE 2 HB 0.00 0.20 0.14 -0.04 1.89 2.19 2jorA6 ILE 2 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.42 2jorA6 ILE 2 HG13 0.00 0.07 -0.39 -0.04 1.21 0.85 2jorA6 ILE 2 HG23 0.00 -0.04 0.07 -0.04 0.93 0.93 2jorA6 ILE 2 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2jorA6 ASP 3 H 0.00 0.06 -0.16 -0.55 8.40 7.75 2jorA6 ASP 3 HA -0.00 0.14 0.46 -0.75 4.63 4.48 2jorA6 ASP 3 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 2jorA6 ASP 3 HB3 -0.00 0.04 0.08 -0.04 2.70 2.77 2jorA6 ASN 4 H -0.00 0.50 -0.21 -0.55 8.53 8.27 2jorA6 ASN 4 HA -0.00 0.08 0.32 -0.75 4.76 4.41 2jorA6 ASN 4 HB2 -0.00 -0.14 0.18 -0.04 2.88 2.88 2jorA6 ASN 4 HB3 -0.00 -0.00 -0.02 -0.04 2.79 2.72 2jorA6 ASN 4 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 2jorA6 ASN 4 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 2jorA6 GLU 5 H -0.00 0.05 0.04 -0.55 8.60 8.14 2jorA6 GLU 5 HA -0.01 -0.11 0.38 -0.75 4.29 3.79 2jorA6 GLU 5 HB2 -0.00 -0.05 -0.22 -0.04 2.09 1.77 2jorA6 GLU 5 HB3 -0.00 0.27 0.08 -0.04 1.99 2.29 2jorA6 GLU 5 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.22 2jorA6 GLU 5 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.29 2jorA6 LYS 6 H -0.01 -0.14 0.09 -0.55 8.42 7.80 2jorA6 LYS 6 HA -0.00 0.26 0.63 -0.75 4.32 4.45 2jorA6 LYS 6 HB2 -0.00 -0.09 -0.13 -0.04 1.87 1.60 2jorA6 LYS 6 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 2jorA6 LYS 6 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.42 2jorA6 LYS 6 HG3 -0.00 0.17 -0.83 -0.04 1.46 0.76 2jorA6 LYS 6 HD2 0.00 0.03 -0.10 -0.04 1.69 1.58 2jorA6 LYS 6 HD3 0.00 -0.09 -0.15 -0.04 1.68 1.40 2jorA6 LYS 6 HE2 0.00 0.02 -0.04 -0.04 2.99 2.94 2jorA6 LYS 6 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2jorA6 VAL 7 H -0.01 -0.21 0.10 -0.55 8.24 7.57 2jorA6 VAL 7 HA -0.01 0.12 0.39 -0.75 4.13 3.87 2jorA6 VAL 7 HB -0.02 -0.11 0.16 -0.04 2.12 2.11 2jorA6 VAL 7 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.87 2jorA6 VAL 7 HG23 -0.01 -0.02 0.08 -0.04 0.95 0.96 2jorA6 THR 8 H -0.02 -0.02 -0.09 -0.55 8.28 7.60 2jorA6 THR 8 HA -0.03 0.02 0.28 -0.75 4.39 3.90 2jorA6 THR 8 HB -0.03 0.01 0.02 -0.04 4.32 4.28 2jorA6 THR 8 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.17 2jorA6 SER 9 H -0.02 0.30 0.34 -0.55 8.46 8.53 2jorA6 SER 9 HA -0.01 -0.08 0.48 -0.75 4.49 4.13 2jorA6 SER 9 HB2 -0.00 0.11 -0.02 -0.04 3.95 4.00 2jorA6 SER 9 HB3 0.00 -0.13 0.01 -0.04 3.93 3.77 2jorA6 GLY 10 H 0.01 0.07 0.06 -0.55 8.43 8.03 2jorA6 GLY 10 HA2 0.04 -0.08 0.43 -0.51 4.01 3.89 2jorA6 GLY 10 HA3 0.03 0.11 0.36 -0.51 4.01 3.99 2jorA6 HIS 11 H 0.12 0.08 0.12 -0.55 8.41 8.18 2jorA6 HIS 11 HA -0.00 0.05 0.34 -0.75 4.63 4.26 2jorA6 HIS 11 HB2 -0.00 -0.03 0.13 -0.04 3.26 3.32 2jorA6 HIS 11 HB3 0.00 -0.00 0.09 -0.04 3.20 3.24 2jorA6 HIS 11 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.92 2jorA6 HIS 11 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 2jorA6 THR 12 H 0.11 0.10 -0.15 -0.55 8.28 7.78 2jorA6 THR 12 HA 0.08 0.14 0.37 -0.75 4.39 4.23 2jorA6 THR 12 HB 0.14 0.22 0.03 -0.04 4.32 4.66 2jorA6 THR 12 HG23 -0.09 -0.04 -0.25 -0.04 1.22 0.80 2jorA6 THR 13 H 0.03 0.24 0.09 -0.55 8.28 8.10 2jorA6 THR 13 HA 0.02 0.01 0.50 -0.75 4.39 4.16 2jorA6 THR 13 HB 0.02 0.12 -0.02 -0.04 4.32 4.40 2jorA6 THR 13 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.02 2jorA6 THR 14 H 0.02 0.11 0.13 -0.55 8.28 7.99 2jorA6 THR 14 HA 0.04 0.10 0.63 -0.75 4.39 4.40 2jorA6 THR 14 HB 0.02 0.01 0.06 -0.04 4.32 4.37 2jorA6 THR 14 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 2jorA6 THR 15 H 0.05 0.20 0.16 -0.55 8.28 8.14 2jorA6 THR 15 HA 0.03 0.12 0.75 -0.75 4.39 4.54 2jorA6 THR 15 HB 0.06 0.09 -0.12 -0.04 4.32 4.31 2jorA6 THR 15 HG23 0.12 0.02 0.01 -0.04 1.22 1.33 2jorA6 ARG 16 H 0.01 0.29 0.18 -0.55 8.46 8.38 2jorA6 ARG 16 HA -0.02 0.15 0.66 -0.75 4.34 4.37 2jorA6 ARG 16 HB2 -0.04 0.07 0.10 -0.04 1.90 1.99 2jorA6 ARG 16 HB3 -0.01 0.06 -0.12 -0.04 1.80 1.69 2jorA6 ARG 16 HG2 0.00 -0.09 -0.08 -0.04 1.67 1.46 2jorA6 ARG 16 HG3 -0.01 0.02 -0.13 -0.04 1.67 1.50 2jorA6 ARG 16 HD2 -0.00 0.00 -0.08 -0.04 3.22 3.09 2jorA6 ARG 16 HD3 -0.01 0.05 -0.09 -0.04 3.22 3.13 2jorA6 ARG 17 H -0.08 0.38 0.14 -0.55 8.46 8.34 2jorA6 ARG 17 HA -0.07 0.03 0.23 -0.75 4.34 3.77 2jorA6 ARG 17 HB2 -0.03 0.04 0.01 -0.04 1.90 1.87 2jorA6 ARG 17 HB3 -0.03 -0.03 0.39 -0.04 1.80 2.09 2jorA6 ARG 17 HG2 -0.04 -0.02 -0.16 -0.04 1.67 1.41 2jorA6 ARG 17 HG3 -0.05 -0.04 -0.13 -0.04 1.67 1.41 2jorA6 ARG 17 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 2jorA6 ARG 17 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.10 2jorA6 SER 18 H -0.05 0.25 -0.25 -0.55 8.46 7.86 2jorA6 SER 18 HA -0.07 0.03 0.31 -0.75 4.49 4.01 2jorA6 SER 18 HB2 -0.09 -0.01 -0.05 -0.04 3.95 3.76 2jorA6 SER 18 HB3 -0.07 0.04 0.06 -0.04 3.93 3.92 2jorA6 CYS 19 H -0.15 -0.08 -0.98 -0.55 8.50 6.74 2jorA6 CYS 19 HA -0.19 0.13 0.71 -0.75 4.58 4.47 2jorA6 CYS 19 HB2 -0.33 -0.00 -0.18 -0.04 2.97 2.41 2jorA6 CYS 19 HB3 -0.38 0.12 -0.02 -0.04 2.97 2.66 2jorA6 SER 20 H -0.34 0.06 0.16 -0.55 8.46 7.79 2jorA6 SER 20 HA -0.26 0.03 0.61 -0.75 4.49 4.11 2jorA6 SER 20 HB2 -0.99 0.03 0.17 -0.04 3.95 3.12 2jorA6 SER 20 HB3 -0.45 0.01 0.05 -0.04 3.93 3.50 2jorA6 LYS 21 H -0.20 0.48 0.40 -0.55 8.42 8.55 2jorA6 LYS 21 HA -0.27 0.17 0.84 -0.75 4.32 4.31 2jorA6 LYS 21 HB2 -0.10 -0.09 0.30 -0.04 1.87 1.95 2jorA6 LYS 21 HB3 -0.08 -0.01 0.06 -0.04 1.79 1.72 2jorA6 LYS 21 HG2 -0.19 0.27 -0.20 -0.04 1.46 1.29 2jorA6 LYS 21 HG3 -0.12 -0.17 -0.04 -0.04 1.46 1.08 2jorA6 LYS 21 HD2 0.00 0.06 0.23 -0.04 1.69 1.94 2jorA6 LYS 21 HD3 0.00 -0.08 0.04 -0.04 1.68 1.61 2jorA6 LYS 21 HE2 0.05 -0.15 -0.12 -0.04 2.99 2.74 2jorA6 LYS 21 HE3 0.24 -0.03 0.03 -0.04 2.99 3.19 2jorA6 VAL 22 H -0.16 0.34 0.08 -0.55 8.24 7.95 2jorA6 VAL 22 HA -0.03 0.18 1.03 -0.75 4.13 4.56 2jorA6 VAL 22 HB 0.06 0.28 0.12 -0.04 2.12 2.54 2jorA6 VAL 22 HG13 0.03 -0.06 -0.08 -0.04 0.97 0.83 2jorA6 VAL 22 HG23 -0.07 -0.03 -0.25 -0.04 0.95 0.55 2jorA6 ILE 23 H 0.02 0.39 0.11 -0.55 8.25 8.22 2jorA6 ILE 23 HA 0.10 0.19 0.91 -0.75 4.18 4.62 2jorA6 ILE 23 HB 0.04 -0.00 0.09 -0.04 1.89 1.97 2jorA6 ILE 23 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.41 2jorA6 ILE 23 HG13 0.08 0.05 -0.14 -0.04 1.21 1.16 2jorA6 ILE 23 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.78 2jorA6 ILE 23 HD13 -0.01 0.04 -0.30 -0.04 0.88 0.57 2jorA6 THR 24 H 0.09 0.29 -0.02 -0.55 8.28 8.09 2jorA6 THR 24 HA 0.08 0.37 1.00 -0.75 4.39 5.10 2jorA6 THR 24 HB 0.14 -0.06 -0.12 -0.04 4.32 4.24 2jorA6 THR 24 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.93 2jorA6 LYS 25 H 0.07 0.74 0.19 -0.55 8.42 8.87 2jorA6 LYS 25 HA 0.06 0.13 0.93 -0.75 4.32 4.69 2jorA6 LYS 25 HB2 0.04 -0.03 0.17 -0.04 1.87 2.02 2jorA6 LYS 25 HB3 0.04 0.02 0.01 -0.04 1.79 1.81 2jorA6 LYS 25 HG2 0.04 0.06 -0.17 -0.04 1.46 1.35 2jorA6 LYS 25 HG3 0.06 -0.03 -0.31 -0.04 1.46 1.14 2jorA6 LYS 25 HD2 0.05 0.01 -0.06 -0.04 1.69 1.65 2jorA6 LYS 25 HD3 0.05 0.01 -0.04 -0.04 1.68 1.65 2jorA6 LYS 25 HE2 0.09 0.01 -0.04 -0.04 2.99 3.01 2jorA6 LYS 25 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.94 2jorA6 THR 26 H 0.08 0.17 0.11 -0.55 8.28 8.09 2jorA6 THR 26 HA 0.01 0.26 1.03 -0.75 4.39 4.94 2jorA6 THR 26 HB -0.11 0.09 -0.02 -0.04 4.32 4.24 2jorA6 THR 26 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.01 2jorA6 VAL 27 H -0.01 0.48 0.22 -0.55 8.24 8.38 2jorA6 VAL 27 HA -0.01 0.14 0.85 -0.75 4.13 4.36 2jorA6 VAL 27 HB -0.00 -0.08 0.18 -0.04 2.12 2.18 2jorA6 VAL 27 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 2jorA6 VAL 27 HG23 0.01 0.03 -0.14 -0.04 0.95 0.80 2jorA6 THR 28 H -0.02 0.22 0.09 -0.55 8.28 8.02 2jorA6 THR 28 HA -0.03 0.23 0.88 -0.75 4.39 4.71 2jorA6 THR 28 HB -0.03 -0.01 0.18 -0.04 4.32 4.41 2jorA6 THR 28 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 2jorA6 ASN 29 H -0.02 0.54 0.15 -0.55 8.53 8.65 2jorA6 ASN 29 HA -0.01 0.15 0.83 -0.75 4.76 4.97 2jorA6 ASN 29 HB2 -0.01 0.06 -0.01 -0.04 2.88 2.87 2jorA6 ASN 29 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.91 2jorA6 ASN 29 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.04 2jorA6 ASN 29 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.73 2jorA6 ALA 30 H -0.01 0.25 0.17 -0.55 8.40 8.26 2jorA6 ALA 30 HA -0.01 0.09 0.31 -0.75 4.34 3.98 2jorA6 ALA 30 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2jorA6 ASP 31 H -0.01 -0.10 -1.04 -0.55 8.40 6.71 2jorA6 ASP 31 HA -0.01 0.12 0.45 -0.75 4.63 4.44 2jorA6 ASP 31 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.62 2jorA6 ASP 31 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 2jorA6 GLY 32 H -0.01 0.54 -0.31 -0.55 8.43 8.11 2jorA6 GLY 32 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.73 2jorA6 GLY 32 HA3 -0.01 0.15 0.75 -0.51 4.01 4.40 2jorA6 ARG 33 H -0.01 0.06 0.01 -0.55 8.46 7.97 2jorA6 ARG 33 HA -0.01 0.19 0.76 -0.75 4.34 4.52 2jorA6 ARG 33 HB2 -0.01 -0.08 0.08 -0.04 1.90 1.85 2jorA6 ARG 33 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 2jorA6 ARG 33 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 2jorA6 ARG 33 HG3 -0.01 0.06 -0.17 -0.04 1.67 1.51 2jorA6 ARG 33 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.09 2jorA6 ARG 33 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.15 2jorA6 THR 34 H -0.01 0.19 0.10 -0.55 8.28 8.01 2jorA6 THR 34 HA -0.02 0.26 0.76 -0.75 4.39 4.64 2jorA6 THR 34 HB -0.03 0.07 -0.06 -0.04 4.32 4.26 2jorA6 THR 34 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2jorA6 GLU 35 H -0.01 0.37 0.27 -0.55 8.60 8.68 2jorA6 GLU 35 HA -0.01 0.20 0.92 -0.75 4.29 4.65 2jorA6 GLU 35 HB2 -0.00 0.01 0.01 -0.04 2.09 2.07 2jorA6 GLU 35 HB3 0.00 -0.05 0.11 -0.04 1.99 2.01 2jorA6 GLU 35 HG2 0.01 -0.01 -0.17 -0.04 2.34 2.13 2jorA6 GLU 35 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 2jorA6 THR 36 H 0.00 0.24 0.13 -0.55 8.28 8.10 2jorA6 THR 36 HA 0.01 0.13 0.93 -0.75 4.39 4.71 2jorA6 THR 36 HB 0.01 0.02 0.12 -0.04 4.32 4.42 2jorA6 THR 36 HG23 0.04 -0.02 -0.20 -0.04 1.22 1.01 2jorA6 THR 37 H 0.04 0.54 0.15 -0.55 8.28 8.46 2jorA6 THR 37 HA 0.03 0.16 0.90 -0.75 4.39 4.73 2jorA6 THR 37 HB 0.04 -0.10 0.23 -0.04 4.32 4.45 2jorA6 THR 37 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 2jorA6 LYS 38 H 0.04 0.26 0.18 -0.55 8.42 8.35 2jorA6 LYS 38 HA 0.06 0.31 1.03 -0.75 4.32 4.96 2jorA6 LYS 38 HB2 0.05 -0.05 0.01 -0.04 1.87 1.84 2jorA6 LYS 38 HB3 0.08 -0.04 -0.14 -0.04 1.79 1.65 2jorA6 LYS 38 HG2 0.04 0.03 0.05 -0.04 1.46 1.54 2jorA6 LYS 38 HG3 0.03 0.02 -0.08 -0.04 1.46 1.39 2jorA6 LYS 38 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.62 2jorA6 LYS 38 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 2jorA6 LYS 38 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2jorA6 LYS 38 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2jorA6 GLU 39 H 0.03 0.17 0.02 -0.55 8.60 8.28 2jorA6 GLU 39 HA 0.01 0.09 0.53 -0.75 4.29 4.18 2jorA6 GLU 39 HB2 0.02 0.12 -0.24 -0.04 2.09 1.95 2jorA6 GLU 39 HB3 0.02 -0.09 0.15 -0.04 1.99 2.02 2jorA6 GLU 39 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 2jorA6 GLU 39 HG3 0.00 0.01 -0.15 -0.04 2.34 2.15 2jorA6 VAL 40 H 0.01 0.16 0.09 -0.55 8.24 7.95 2jorA6 VAL 40 HA -0.02 0.13 0.85 -0.75 4.13 4.35 2jorA6 VAL 40 HB -0.00 0.02 0.17 -0.04 2.12 2.27 2jorA6 VAL 40 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.86 2jorA6 VAL 40 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 2jorA6 VAL 41 H -0.05 0.58 0.27 -0.55 8.24 8.49 2jorA6 VAL 41 HA -0.03 0.13 0.85 -0.75 4.13 4.33 2jorA6 VAL 41 HB -0.04 0.08 0.15 -0.04 2.12 2.26 2jorA6 VAL 41 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2jorA6 VAL 41 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 2jorA6 LYS 42 H -0.05 0.22 0.08 -0.55 8.42 8.12 2jorA6 LYS 42 HA -0.11 0.07 0.94 -0.75 4.32 4.47 2jorA6 LYS 42 HB2 -0.05 -0.00 0.10 -0.04 1.87 1.88 2jorA6 LYS 42 HB3 -0.07 0.10 0.01 -0.04 1.79 1.79 2jorA6 LYS 42 HG2 -0.13 -0.02 -0.04 -0.04 1.46 1.23 2jorA6 LYS 42 HG3 -0.08 -0.10 -0.39 -0.04 1.46 0.85 2jorA6 LYS 42 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 2jorA6 LYS 42 HD3 -0.03 0.00 -0.07 -0.04 1.68 1.55 2jorA6 LYS 42 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 2jorA6 LYS 42 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 2jorA6 SER 43 H -0.10 0.14 0.01 -0.55 8.46 7.97 2jorA6 SER 43 HA -0.05 0.13 0.53 -0.75 4.49 4.35 2jorA6 SER 43 HB2 -0.06 -0.03 -0.10 -0.04 3.95 3.73 2jorA6 SER 43 HB3 -0.08 0.10 -0.03 -0.04 3.93 3.88 2jorA6 GLU 44 H -0.04 0.16 -0.04 -0.55 8.60 8.14 2jorA6 GLU 44 HA -0.03 0.14 0.64 -0.75 4.29 4.28 2jorA6 GLU 44 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.16 2jorA6 GLU 44 HB3 -0.02 0.09 -0.10 -0.04 1.99 1.92 2jorA6 GLU 44 HG2 -0.02 0.02 0.08 -0.04 2.34 2.37 2jorA6 GLU 44 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2jorA6 ASP 45 H -0.04 0.22 -0.20 -0.55 8.40 7.82 2jorA6 ASP 45 HA -0.03 0.13 0.77 -0.75 4.63 4.76 2jorA6 ASP 45 HB2 -0.03 0.02 0.13 -0.04 2.71 2.79 2jorA6 ASP 45 HB3 -0.03 0.01 -0.07 -0.04 2.70 2.56 2jorA6 GLY 46 H -0.02 0.10 -0.08 -0.55 8.43 7.88 2jorA6 GLY 46 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.82 2jorA6 GLY 46 HA3 -0.02 0.12 0.33 -0.51 4.01 3.92 2jorA6 SER 47 H -0.01 0.11 0.10 -0.55 8.46 8.12 2jorA6 SER 47 HA -0.03 0.05 0.58 -0.75 4.49 4.34 2jorA6 SER 47 HB2 0.01 0.02 0.21 -0.04 3.95 4.15 2jorA6 SER 47 HB3 0.04 0.00 0.06 -0.04 3.93 3.99 2jorA6 ASP 48 H -0.05 0.19 0.14 -0.55 8.40 8.13 2jorA6 ASP 48 HA -0.01 0.16 0.71 -0.75 4.63 4.74 2jorA6 ASP 48 HB2 -0.07 0.07 0.17 -0.04 2.71 2.84 2jorA6 ASP 48 HB3 -0.04 -0.04 0.15 -0.04 2.70 2.72 2jorA6 CYS 49 H 0.07 0.27 0.07 -0.55 8.50 8.36 2jorA6 CYS 49 HA -0.10 0.12 0.99 -0.75 4.58 4.85 2jorA6 CYS 49 HB2 -0.17 -0.10 0.15 -0.04 2.97 2.80 2jorA6 CYS 49 HB3 -0.42 0.13 0.02 -0.04 2.97 2.66 2jorA6 GLY 50 H 0.20 0.26 -0.06 -0.55 8.43 8.29 2jorA6 GLY 50 HA2 0.35 0.09 0.14 -0.51 4.01 4.08 2jorA6 GLY 50 HA3 0.41 0.13 0.37 -0.51 4.01 4.41 2jorA6 ASP 51 H 0.12 -0.03 -1.40 -0.55 8.40 6.54 2jorA6 ASP 51 HA -0.01 0.19 0.70 -0.75 4.63 4.75 2jorA6 ASP 51 HB2 0.01 -0.09 -0.08 -0.04 2.71 2.51 2jorA6 ASP 51 HB3 -0.02 0.08 0.03 -0.04 2.70 2.74 2jorA6 ALA 52 H 0.02 -0.16 -0.21 -0.55 8.40 7.50 2jorA6 ALA 52 HA 0.02 0.16 0.60 -0.75 4.34 4.36 2jorA6 ALA 52 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 2jorA6 ASP 53 H -0.08 0.04 0.12 -0.55 8.40 7.93 2jorA6 ASP 53 HA -0.31 0.12 0.55 -0.75 4.63 4.24 2jorA6 ASP 53 HB2 -0.42 -0.13 0.42 -0.04 2.71 2.54 2jorA6 ASP 53 HB3 -0.84 0.01 0.20 -0.04 2.70 2.03 2jorA6 PHE 54 H -0.67 0.21 0.28 -0.55 8.34 7.61 2jorA6 PHE 54 HA 0.09 0.23 0.43 -0.75 4.62 4.63 2jorA6 PHE 54 HB2 0.11 -0.21 0.16 -0.04 3.15 3.17 2jorA6 PHE 54 HB3 0.10 0.14 0.20 -0.04 3.06 3.46 2jorA6 PHE 54 HD2 0.02 0.17 -0.26 -0.04 7.28 7.16 2jorA6 PHE 54 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 2jorA6 PHE 54 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 2jorA6 ASP 55 H 0.27 0.08 0.04 -0.55 8.40 8.24 2jorA6 ASP 55 HA -0.14 -0.08 0.41 -0.75 4.63 4.06 2jorA6 ASP 55 HB2 0.20 -0.07 -0.19 -0.04 2.71 2.61 2jorA6 ASP 55 HB3 -0.11 0.24 0.28 -0.04 2.70 3.07 2jorA6 TRP 56 H -0.66 0.04 -0.02 -0.55 7.97 6.79 2jorA6 TRP 56 HA -0.13 0.18 0.60 -0.75 4.62 4.52 2jorA6 TRP 56 HB2 -0.03 0.02 -0.08 -0.04 3.23 3.09 2jorA6 TRP 56 HB3 -0.03 -0.07 0.05 -0.04 3.23 3.14 2jorA6 TRP 56 HD1 -0.04 -0.04 -0.33 -0.04 7.22 6.77 2jorA6 TRP 56 HE1 -0.07 -0.12 -0.73 -0.04 10.20 9.23 2jorA6 TRP 56 HE3 -0.15 -0.04 -0.14 -0.04 7.59 7.22 2jorA6 TRP 56 HZ2 -0.08 0.05 -0.09 -0.04 7.44 7.28 2jorA6 TRP 56 HZ3 -0.11 -0.03 -0.07 -0.04 7.13 6.88 2jorA6 TRP 56 HH2 -0.07 -0.02 -0.03 -0.04 7.19 7.02 2jorA6 HIS 57 H 0.49 0.13 0.06 -0.55 8.41 8.55 2jorA6 HIS 57 HA 0.12 -0.03 0.34 -0.75 4.63 4.30 2jorA6 HIS 57 HB2 0.03 0.34 0.26 -0.04 3.26 3.86 2jorA6 HIS 57 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.23 2jorA6 HIS 57 HD2 0.06 0.21 0.13 -0.04 6.97 7.33 2jorA6 HIS 57 HE1 -0.44 0.05 -0.05 -0.04 7.75 7.26 2jorA6 HIS 58 H 0.50 0.06 0.06 -0.55 8.41 8.49 2jorA6 HIS 58 HA 0.05 0.17 0.79 -0.75 4.63 4.88 2jorA6 HIS 58 HB2 0.08 -0.03 0.01 -0.04 3.26 3.28 2jorA6 HIS 58 HB3 0.26 0.03 -0.19 -0.04 3.20 3.26 2jorA6 HIS 58 HD2 0.06 -0.09 0.17 -0.04 6.97 7.07 2jorA6 HIS 58 HE1 -0.02 0.05 -0.04 -0.04 7.75 7.70 2jorA6 THR 59 H -0.14 0.08 0.02 -0.55 8.28 7.69 2jorA6 THR 59 HA -0.67 -0.06 0.36 -0.75 4.39 3.26 2jorA6 THR 59 HB -0.48 0.05 0.14 -0.04 4.32 3.99 2jorA6 THR 59 HG23 -0.43 0.05 -0.14 -0.04 1.22 0.66 2jorA6 PHE 60 H -1.62 0.05 0.03 -0.55 8.34 6.24 2jorA6 PHE 60 HA -0.00 0.25 0.35 -0.75 4.62 4.46 2jorA6 PHE 60 HB2 -0.01 -0.08 0.02 -0.04 3.15 3.03 2jorA6 PHE 60 HB3 -0.00 0.01 -0.02 -0.04 3.06 3.00 2jorA6 PHE 60 HD2 -0.01 -0.11 -0.11 -0.04 7.28 7.01 2jorA6 PHE 60 HE2 -0.01 0.06 -0.06 -0.04 7.38 7.33 2jorA6 PHE 60 HZ -0.01 0.06 -0.03 -0.04 7.32 7.29 2jorA6 PRO 61 HA 0.04 0.07 0.41 -0.51 4.44 4.46 2jorA6 PRO 61 HB2 0.03 0.08 0.02 -0.04 2.28 2.37 2jorA6 PRO 61 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2jorA6 PRO 61 HG2 0.04 0.10 0.19 -0.04 2.03 2.32 2jorA6 PRO 61 HG3 0.02 0.06 0.17 -0.04 2.03 2.24 2jorA6 PRO 61 HD2 0.16 -0.07 0.30 -0.04 3.68 4.03 2jorA6 PRO 61 HD3 0.08 0.31 0.30 -0.04 3.65 4.29 2jorA6 SER 62 H 0.12 0.08 -0.20 -0.55 8.46 7.92 2jorA6 SER 62 HA 0.03 0.05 0.33 -0.75 4.49 4.14 2jorA6 SER 62 HB2 -0.06 0.04 0.04 -0.04 3.95 3.93 2jorA6 SER 62 HB3 -0.08 -0.04 0.07 -0.04 3.93 3.84 2jorA6 ARG 63 H 0.31 0.21 -0.70 -0.55 8.46 7.72 2jorA6 ARG 63 HA 0.07 0.18 0.66 -0.75 4.34 4.49 2jorA6 ARG 63 HB2 0.27 -0.13 -0.23 -0.04 1.90 1.76 2jorA6 ARG 63 HB3 0.14 -0.05 0.10 -0.04 1.80 1.94 2jorA6 ARG 63 HG2 0.06 0.12 0.07 -0.04 1.67 1.89 2jorA6 ARG 63 HG3 0.08 -0.07 0.01 -0.04 1.67 1.65 2jorA6 ARG 63 HD2 0.03 -0.00 0.13 -0.04 3.22 3.33 2jorA6 ARG 63 HD3 0.03 0.06 0.09 -0.04 3.22 3.36 2jorA6 GLY 64 H 0.06 0.25 0.01 -0.55 8.43 8.20 2jorA6 GLY 64 HA2 -0.13 0.06 0.56 -0.51 4.01 3.99 2jorA6 GLY 64 HA3 -0.03 0.00 0.23 -0.51 4.01 3.70 2jorA6 ASN 65 H 0.02 -0.02 0.17 -0.55 8.53 8.14 2jorA6 ASN 65 HA 0.02 0.14 0.48 -0.75 4.76 4.64 2jorA6 ASN 65 HB2 0.03 0.00 -0.01 -0.04 2.88 2.87 2jorA6 ASN 65 HB3 0.01 0.22 -0.14 -0.04 2.79 2.84 2jorA6 ASN 65 HD21 -0.03 0.18 -0.23 -0.04 7.03 6.90 2jorA6 ASN 65 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 2jorA6 LEU 66 H 0.22 0.07 0.18 -0.55 8.37 8.29 2jorA6 LEU 66 HA 0.08 0.08 0.40 -0.75 4.35 4.17 2jorA6 LEU 66 HB2 0.09 -0.01 0.14 -0.04 1.64 1.82 2jorA6 LEU 66 HB3 0.22 -0.11 0.09 -0.04 1.64 1.80 2jorA6 LEU 66 HG 0.18 0.23 -0.14 -0.04 1.64 1.86 2jorA6 LEU 66 HD13 -0.15 0.01 0.06 -0.04 0.93 0.81 2jorA6 LEU 66 HD23 -0.34 -0.05 -0.03 -0.04 0.89 0.43 2jorA6 ASP 67 H 0.07 -0.15 -0.33 -0.55 8.40 7.45 2jorA6 ASP 67 HA -0.10 -0.11 0.34 -0.75 4.63 4.00 2jorA6 ASP 67 HB2 -0.02 0.10 -0.32 -0.04 2.71 2.43 2jorA6 ASP 67 HB3 -0.30 0.14 0.36 -0.04 2.70 2.86 2jorA6 ASP 68 H -0.25 0.05 0.13 -0.55 8.40 7.78 2jorA6 ASP 68 HA -0.40 -0.09 0.37 -0.75 4.63 3.76 2jorA6 ASP 68 HB2 -0.50 0.04 0.07 -0.04 2.71 2.28 2jorA6 ASP 68 HB3 -1.23 -0.04 0.07 -0.04 2.70 1.47 2jorA6 PHE 69 H -0.23 -0.02 0.04 -0.55 8.34 7.59 2jorA6 PHE 69 HA -0.01 0.11 0.62 -0.75 4.62 4.60 2jorA6 PHE 69 HB2 0.11 -0.16 0.02 -0.04 3.15 3.08 2jorA6 PHE 69 HB3 0.10 0.11 0.13 -0.04 3.06 3.36 2jorA6 PHE 69 HD2 0.02 -0.07 0.01 -0.04 7.28 7.20 2jorA6 PHE 69 HE2 -0.00 0.07 0.11 -0.04 7.38 7.51 2jorA6 PHE 69 HZ -0.00 -0.07 0.06 -0.04 7.32 7.26 2jorA6 PHE 70 H -0.09 0.09 0.07 -0.55 8.34 7.86 2jorA6 PHE 70 HA 0.07 -0.11 0.45 -0.75 4.62 4.28 2jorA6 PHE 70 HB2 -0.18 0.05 0.11 -0.04 3.15 3.08 2jorA6 PHE 70 HB3 -0.64 0.01 0.07 -0.04 3.06 2.46 2jorA6 PHE 70 HD2 -0.04 0.03 0.06 -0.04 7.28 7.29 2jorA6 PHE 70 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 2jorA6 PHE 70 HZ -0.08 0.01 -0.00 -0.04 7.32 7.20 2jorA6 HIS 71 H 0.01 -0.05 0.23 -0.55 8.41 8.06 2jorA6 HIS 71 HA 0.14 -0.05 0.45 -0.75 4.63 4.41 2jorA6 HIS 71 HB2 0.14 0.21 0.03 -0.04 3.26 3.61 2jorA6 HIS 71 HB3 0.07 -0.01 0.08 -0.04 3.20 3.29 2jorA6 HIS 71 HD2 -0.06 0.01 0.05 -0.04 6.97 6.93 2jorA6 HIS 71 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 2jorA6 ARG 72 H 0.31 0.18 0.07 -0.55 8.46 8.47 2jorA6 ARG 72 HA 0.14 0.02 0.34 -0.75 4.34 4.08 2jorA6 ARG 72 HB2 0.27 -0.12 -0.47 -0.04 1.90 1.55 2jorA6 ARG 72 HB3 0.20 -0.10 -0.07 -0.04 1.80 1.79 2jorA6 ARG 72 HG2 0.09 0.18 0.21 -0.04 1.67 2.12 2jorA6 ARG 72 HG3 0.05 -0.07 0.04 -0.04 1.67 1.64 2jorA6 ARG 72 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2jorA6 ARG 72 HD3 -0.17 -0.01 0.01 -0.04 3.22 3.01 2jorA6 ASP 73 H 0.08 0.18 -0.01 -0.55 8.40 8.10 2jorA6 ASP 73 HA 0.08 -0.12 0.06 -0.75 4.63 3.89 2jorA6 ASP 73 HB2 0.07 0.05 0.02 -0.04 2.71 2.82 2jorA6 ASP 73 HB3 0.18 0.35 -0.13 -0.04 2.70 3.06 2jorA6 LYS 74 H 0.00 -0.01 -0.69 -0.55 8.42 7.16 2jorA6 LYS 74 HA -0.06 -0.02 0.68 -0.75 4.32 4.16 2jorA6 LYS 74 HB2 -0.06 -0.01 0.15 -0.04 1.87 1.91 2jorA6 LYS 74 HB3 -0.07 0.11 0.24 -0.04 1.79 2.03 2jorA6 LYS 74 HG2 -0.15 0.03 -0.24 -0.04 1.46 1.06 2jorA6 LYS 74 HG3 -0.13 -0.04 0.02 -0.04 1.46 1.27 2jorA6 LYS 74 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.51 2jorA6 LYS 74 HD3 -0.12 -0.00 -0.04 -0.04 1.68 1.47 2jorA6 LYS 74 HE2 -0.20 -0.00 -0.05 -0.04 2.99 2.70 2jorA6 LYS 74 HE3 -0.16 -0.04 -0.05 -0.04 2.99 2.70 2jorA6 ASP 75 H -0.08 0.08 0.17 -0.55 8.40 8.02 2jorA6 ASP 75 HA -0.04 0.16 0.75 -0.75 4.63 4.74 2jorA6 ASP 75 HB2 -0.06 -0.10 0.26 -0.04 2.71 2.76 2jorA6 ASP 75 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.69 2jorA6 ASP 76 H -0.13 0.14 0.16 -0.55 8.40 8.03 2jorA6 ASP 76 HA -0.31 0.13 0.53 -0.75 4.63 4.23 2jorA6 ASP 76 HB2 -0.02 0.05 0.02 -0.04 2.71 2.72 2jorA6 ASP 76 HB3 -0.02 -0.14 0.20 -0.04 2.70 2.69 2jorA6 PHE 77 H -0.05 0.09 0.10 -0.55 8.34 7.93 2jorA6 PHE 77 HA -0.30 0.06 0.42 -0.75 4.62 4.05 2jorA6 PHE 77 HB2 -0.01 0.12 -0.03 -0.04 3.15 3.20 2jorA6 PHE 77 HB3 0.02 -0.05 0.11 -0.04 3.06 3.11 2jorA6 PHE 77 HD2 -0.02 0.00 0.05 -0.04 7.28 7.28 2jorA6 PHE 77 HE2 -0.01 0.01 0.01 -0.04 7.38 7.34 2jorA6 PHE 77 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 2jorA6 PHE 78 H 0.07 0.08 0.11 -0.55 8.34 8.04 2jorA6 PHE 78 HA 0.05 0.02 0.44 -0.75 4.62 4.38 2jorA6 PHE 78 HB2 0.06 -0.01 0.23 -0.04 3.15 3.39 2jorA6 PHE 78 HB3 0.04 0.00 0.09 -0.04 3.06 3.15 2jorA6 PHE 78 HD2 0.07 0.00 0.08 -0.04 7.28 7.39 2jorA6 PHE 78 HE2 0.05 0.01 0.03 -0.04 7.38 7.42 2jorA6 PHE 78 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 2jorA6 THR 79 H 0.08 0.20 0.21 -0.55 8.28 8.22 2jorA6 THR 79 HA 0.07 0.03 0.18 -0.75 4.39 3.91 2jorA6 THR 79 HB 0.06 -0.01 0.04 -0.04 4.32 4.37 2jorA6 THR 79 HG23 0.09 -0.02 -0.16 -0.04 1.22 1.09