============================================================================= 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 -10.158 -0.164 18.082 -99.200 -91.000 PHE 54 1.000 -5.217 1.734 0.916 -99.200 -91.000 TRP 56 1.040 -5.225 2.942 -5.190 -99.200 -91.000 TRP6 56 1.020 -6.296 4.924 -6.009 -99.200 -91.000 HIS 57 0.900 1.381 9.078 -3.756 -99.200 -91.000 HIS 58 0.900 3.820 6.538 2.699 -99.200 -91.000 PHE 60 1.000 7.463 7.189 -2.699 -99.200 -91.000 PHE 69 1.000 -3.581 6.771 -11.379 -99.200 -91.000 PHE 70 1.000 -2.368 11.594 -1.886 -99.200 -91.000 HIS 71 0.900 -8.625 13.948 -6.027 -99.200 -91.000 PHE 77 1.000 -23.446 11.534 6.583 -99.200 -91.000 PHE 78 1.000 -15.705 5.609 11.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA8 MET 1 HA 0.00 -0.07 0.15 -0.75 4.52 3.85 2jorA8 MET 1 HB2 0.00 0.10 -0.04 -0.04 2.15 2.18 2jorA8 MET 1 HB3 0.00 -0.17 0.10 -0.04 2.03 1.93 2jorA8 MET 1 HG2 0.00 -0.02 0.04 -0.04 2.63 2.62 2jorA8 MET 1 HG3 0.00 0.02 0.02 -0.04 2.56 2.57 2jorA8 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 2jorA8 ILE 2 H 0.00 0.04 0.09 -0.55 8.25 7.83 2jorA8 ILE 2 HA 0.00 0.09 0.43 -0.75 4.18 3.94 2jorA8 ILE 2 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 2jorA8 ILE 2 HG12 0.00 -0.04 0.11 -0.04 1.49 1.53 2jorA8 ILE 2 HG13 0.00 -0.00 0.04 -0.04 1.21 1.21 2jorA8 ILE 2 HG23 0.00 -0.00 -0.00 -0.04 0.93 0.89 2jorA8 ILE 2 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2jorA8 ASP 3 H 0.00 -0.06 -0.13 -0.55 8.40 7.67 2jorA8 ASP 3 HA 0.00 0.01 0.46 -0.75 4.63 4.35 2jorA8 ASP 3 HB2 0.00 -0.07 0.07 -0.04 2.71 2.67 2jorA8 ASP 3 HB3 0.00 0.00 -0.02 -0.04 2.70 2.64 2jorA8 ASN 4 H 0.00 0.02 0.16 -0.55 8.53 8.16 2jorA8 ASN 4 HA 0.01 0.15 0.51 -0.75 4.76 4.68 2jorA8 ASN 4 HB2 0.01 0.00 0.09 -0.04 2.88 2.94 2jorA8 ASN 4 HB3 0.01 -0.05 0.06 -0.04 2.79 2.77 2jorA8 ASN 4 HD21 0.01 -0.02 -0.18 -0.04 7.03 6.79 2jorA8 ASN 4 HD22 0.01 -0.04 -0.20 -0.04 7.74 7.47 2jorA8 GLU 5 H 0.01 0.17 0.10 -0.55 8.60 8.33 2jorA8 GLU 5 HA 0.01 0.09 0.81 -0.75 4.29 4.44 2jorA8 GLU 5 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 2jorA8 GLU 5 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.89 2jorA8 GLU 5 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 2jorA8 GLU 5 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.19 2jorA8 LYS 6 H 0.01 0.10 0.10 -0.55 8.42 8.07 2jorA8 LYS 6 HA 0.01 -0.01 0.32 -0.75 4.32 3.89 2jorA8 LYS 6 HB2 0.01 0.16 0.09 -0.04 1.87 2.09 2jorA8 LYS 6 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 2jorA8 LYS 6 HG2 0.01 -0.09 -0.43 -0.04 1.46 0.91 2jorA8 LYS 6 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 2jorA8 LYS 6 HD2 0.01 -0.02 0.10 -0.04 1.69 1.73 2jorA8 LYS 6 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2jorA8 LYS 6 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 2jorA8 LYS 6 HE3 0.01 0.01 0.06 -0.04 2.99 3.02 2jorA8 VAL 7 H 0.01 0.17 0.22 -0.55 8.24 8.10 2jorA8 VAL 7 HA 0.02 0.13 0.53 -0.75 4.13 4.05 2jorA8 VAL 7 HB 0.01 0.12 -0.19 -0.04 2.12 2.02 2jorA8 VAL 7 HG13 0.01 -0.04 -0.09 -0.04 0.97 0.82 2jorA8 VAL 7 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 2jorA8 THR 8 H 0.03 0.29 0.16 -0.55 8.28 8.21 2jorA8 THR 8 HA 0.02 -0.02 0.48 -0.75 4.39 4.12 2jorA8 THR 8 HB 0.01 0.13 0.02 -0.04 4.32 4.44 2jorA8 THR 8 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 2jorA8 SER 9 H 0.02 0.07 0.07 -0.55 8.46 8.07 2jorA8 SER 9 HA 0.11 0.10 0.38 -0.75 4.49 4.32 2jorA8 SER 9 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 2jorA8 SER 9 HB3 -0.03 0.03 0.20 -0.04 3.93 4.08 2jorA8 GLY 10 H -0.11 0.03 0.10 -0.55 8.43 7.91 2jorA8 GLY 10 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 2jorA8 GLY 10 HA3 0.02 0.12 0.44 -0.51 4.01 4.09 2jorA8 HIS 11 H -0.18 -0.02 0.08 -0.55 8.41 7.75 2jorA8 HIS 11 HA 0.02 0.12 0.39 -0.75 4.63 4.40 2jorA8 HIS 11 HB2 0.03 -0.00 0.06 -0.04 3.26 3.32 2jorA8 HIS 11 HB3 0.03 -0.03 0.05 -0.04 3.20 3.21 2jorA8 HIS 11 HD2 0.02 0.10 -0.34 -0.04 6.97 6.70 2jorA8 HIS 11 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 2jorA8 THR 12 H 0.09 0.11 0.01 -0.55 8.28 7.94 2jorA8 THR 12 HA 0.05 0.07 0.43 -0.75 4.39 4.20 2jorA8 THR 12 HB 0.04 -0.00 0.08 -0.04 4.32 4.39 2jorA8 THR 12 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.16 2jorA8 THR 13 H 0.04 0.11 0.03 -0.55 8.28 7.91 2jorA8 THR 13 HA 0.00 0.10 0.65 -0.75 4.39 4.39 2jorA8 THR 13 HB -0.01 0.08 0.01 -0.04 4.32 4.37 2jorA8 THR 13 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 2jorA8 THR 14 H -0.01 0.15 0.20 -0.55 8.28 8.08 2jorA8 THR 14 HA -0.03 0.07 0.48 -0.75 4.39 4.15 2jorA8 THR 14 HB -0.02 -0.02 0.08 -0.04 4.32 4.33 2jorA8 THR 14 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 2jorA8 THR 15 H -0.08 0.21 0.13 -0.55 8.28 7.99 2jorA8 THR 15 HA -0.05 0.13 0.69 -0.75 4.39 4.40 2jorA8 THR 15 HB -0.09 -0.04 0.01 -0.04 4.32 4.16 2jorA8 THR 15 HG23 -0.05 -0.03 -0.13 -0.04 1.22 0.97 2jorA8 ARG 16 H -0.05 0.31 0.12 -0.55 8.46 8.28 2jorA8 ARG 16 HA -0.11 0.11 0.74 -0.75 4.34 4.33 2jorA8 ARG 16 HB2 -0.04 0.02 -0.04 -0.04 1.90 1.81 2jorA8 ARG 16 HB3 -0.06 0.05 0.09 -0.04 1.80 1.85 2jorA8 ARG 16 HG2 -0.11 0.22 -0.38 -0.04 1.67 1.35 2jorA8 ARG 16 HG3 -0.06 -0.12 -0.51 -0.04 1.67 0.94 2jorA8 ARG 16 HD2 -0.03 0.00 -0.10 -0.04 3.22 3.06 2jorA8 ARG 16 HD3 -0.04 0.02 -0.09 -0.04 3.22 3.07 2jorA8 ARG 17 H -0.03 0.26 0.14 -0.55 8.46 8.28 2jorA8 ARG 17 HA 0.00 0.34 0.36 -0.75 4.34 4.30 2jorA8 ARG 17 HB2 -0.01 -0.04 -0.30 -0.04 1.90 1.51 2jorA8 ARG 17 HB3 -0.01 0.06 0.43 -0.04 1.80 2.24 2jorA8 ARG 17 HG2 0.00 -0.12 0.20 -0.04 1.67 1.71 2jorA8 ARG 17 HG3 0.00 0.10 0.10 -0.04 1.67 1.83 2jorA8 ARG 17 HD2 -0.00 0.00 0.09 -0.04 3.22 3.27 2jorA8 ARG 17 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 2jorA8 SER 18 H -0.02 -0.09 0.05 -0.55 8.46 7.85 2jorA8 SER 18 HA -0.00 0.01 0.56 -0.75 4.49 4.31 2jorA8 SER 18 HB2 -0.03 -0.01 -0.17 -0.04 3.95 3.69 2jorA8 SER 18 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.86 2jorA8 CYS 19 H -0.04 -0.12 0.11 -0.55 8.50 7.91 2jorA8 CYS 19 HA 0.01 0.24 0.76 -0.75 4.58 4.83 2jorA8 CYS 19 HB2 -0.13 0.14 -0.15 -0.04 2.97 2.79 2jorA8 CYS 19 HB3 -0.03 -0.04 -0.07 -0.04 2.97 2.79 2jorA8 SER 20 H 0.09 0.18 0.14 -0.55 8.46 8.33 2jorA8 SER 20 HA 0.19 0.02 0.46 -0.75 4.49 4.41 2jorA8 SER 20 HB2 0.46 0.06 0.13 -0.04 3.95 4.56 2jorA8 SER 20 HB3 0.40 -0.05 0.12 -0.04 3.93 4.36 2jorA8 LYS 21 H 0.09 0.37 0.33 -0.55 8.42 8.65 2jorA8 LYS 21 HA -0.23 0.18 0.85 -0.75 4.32 4.36 2jorA8 LYS 21 HB2 -0.13 -0.15 0.27 -0.04 1.87 1.82 2jorA8 LYS 21 HB3 -0.23 0.01 0.04 -0.04 1.79 1.57 2jorA8 LYS 21 HG2 -0.58 -0.03 -0.51 -0.04 1.46 0.30 2jorA8 LYS 21 HG3 -0.34 0.12 0.10 -0.04 1.46 1.30 2jorA8 LYS 21 HD2 -0.56 -0.02 0.04 -0.04 1.69 1.12 2jorA8 LYS 21 HD3 -2.06 0.06 0.06 -0.04 1.68 -0.30 2jorA8 LYS 21 HE2 -0.81 0.03 0.04 -0.04 2.99 2.21 2jorA8 LYS 21 HE3 -0.95 -0.13 -0.01 -0.04 2.99 1.85 2jorA8 VAL 22 H 0.33 0.29 0.06 -0.55 8.24 8.37 2jorA8 VAL 22 HA 0.10 -0.01 1.05 -0.75 4.13 4.52 2jorA8 VAL 22 HB 0.30 0.01 0.15 -0.04 2.12 2.54 2jorA8 VAL 22 HG13 0.08 0.03 -0.12 -0.04 0.97 0.91 2jorA8 VAL 22 HG23 0.25 -0.01 -0.20 -0.04 0.95 0.94 2jorA8 ILE 23 H 0.05 0.31 0.17 -0.55 8.25 8.23 2jorA8 ILE 23 HA 0.07 0.16 0.89 -0.75 4.18 4.56 2jorA8 ILE 23 HB 0.02 -0.09 0.11 -0.04 1.89 1.89 2jorA8 ILE 23 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 2jorA8 ILE 23 HG13 0.09 0.14 -0.21 -0.04 1.21 1.19 2jorA8 ILE 23 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 2jorA8 ILE 23 HD13 -0.02 -0.02 -0.32 -0.04 0.88 0.48 2jorA8 THR 24 H 0.03 0.25 0.01 -0.55 8.28 8.02 2jorA8 THR 24 HA 0.01 0.34 0.49 -0.75 4.39 4.48 2jorA8 THR 24 HB 0.01 -0.05 -0.17 -0.04 4.32 4.07 2jorA8 THR 24 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 2jorA8 LYS 25 H 0.01 0.83 0.13 -0.55 8.42 8.84 2jorA8 LYS 25 HA 0.00 0.13 0.87 -0.75 4.32 4.57 2jorA8 LYS 25 HB2 0.02 -0.01 -0.06 -0.04 1.87 1.78 2jorA8 LYS 25 HB3 0.01 -0.05 0.23 -0.04 1.79 1.94 2jorA8 LYS 25 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 2jorA8 LYS 25 HG3 0.01 0.02 -0.17 -0.04 1.46 1.29 2jorA8 LYS 25 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2jorA8 LYS 25 HD3 0.01 0.06 -0.03 -0.04 1.68 1.68 2jorA8 LYS 25 HE2 0.03 0.01 -0.06 -0.04 2.99 2.92 2jorA8 LYS 25 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.92 2jorA8 THR 26 H 0.01 0.19 0.11 -0.55 8.28 8.03 2jorA8 THR 26 HA 0.01 0.28 1.16 -0.75 4.39 5.09 2jorA8 THR 26 HB 0.01 0.17 0.21 -0.04 4.32 4.66 2jorA8 THR 26 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 2jorA8 VAL 27 H 0.00 0.44 0.24 -0.55 8.24 8.37 2jorA8 VAL 27 HA 0.00 0.18 0.92 -0.75 4.13 4.47 2jorA8 VAL 27 HB 0.01 0.04 -0.05 -0.04 2.12 2.07 2jorA8 VAL 27 HG13 0.00 -0.04 0.13 -0.04 0.97 1.02 2jorA8 VAL 27 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 2jorA8 THR 28 H 0.00 0.24 0.06 -0.55 8.28 8.03 2jorA8 THR 28 HA -0.00 0.11 0.74 -0.75 4.39 4.48 2jorA8 THR 28 HB -0.00 0.00 0.15 -0.04 4.32 4.43 2jorA8 THR 28 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 2jorA8 ASN 29 H -0.00 0.62 0.37 -0.55 8.53 8.98 2jorA8 ASN 29 HA -0.00 0.11 0.80 -0.75 4.76 4.92 2jorA8 ASN 29 HB2 -0.00 -0.07 0.22 -0.04 2.88 2.99 2jorA8 ASN 29 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.84 2jorA8 ASN 29 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 2jorA8 ASN 29 HD22 0.00 0.64 0.25 -0.04 7.74 8.58 2jorA8 ALA 30 H -0.00 0.25 0.18 -0.55 8.40 8.27 2jorA8 ALA 30 HA -0.00 0.08 0.30 -0.75 4.34 3.96 2jorA8 ALA 30 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2jorA8 ASP 31 H -0.00 -0.08 -1.09 -0.55 8.40 6.68 2jorA8 ASP 31 HA -0.00 0.08 0.41 -0.75 4.63 4.37 2jorA8 ASP 31 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.68 2jorA8 ASP 31 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.66 2jorA8 GLY 32 H -0.00 0.45 -0.35 -0.55 8.43 7.98 2jorA8 GLY 32 HA2 -0.00 -0.02 0.23 -0.51 4.01 3.72 2jorA8 GLY 32 HA3 -0.00 0.15 0.77 -0.51 4.01 4.42 2jorA8 ARG 33 H -0.00 0.20 0.10 -0.55 8.46 8.20 2jorA8 ARG 33 HA -0.00 0.19 0.86 -0.75 4.34 4.64 2jorA8 ARG 33 HB2 0.00 -0.00 0.02 -0.04 1.90 1.88 2jorA8 ARG 33 HB3 0.00 0.07 -0.13 -0.04 1.80 1.71 2jorA8 ARG 33 HG2 -0.00 -0.02 -0.12 -0.04 1.67 1.49 2jorA8 ARG 33 HG3 0.00 -0.06 -0.00 -0.04 1.67 1.57 2jorA8 ARG 33 HD2 0.00 0.00 -0.09 -0.04 3.22 3.10 2jorA8 ARG 33 HD3 0.00 0.04 -0.07 -0.04 3.22 3.15 2jorA8 THR 34 H 0.00 0.27 0.20 -0.55 8.28 8.20 2jorA8 THR 34 HA 0.00 0.26 0.85 -0.75 4.39 4.75 2jorA8 THR 34 HB 0.00 -0.02 -0.21 -0.04 4.32 4.05 2jorA8 THR 34 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2jorA8 GLU 35 H 0.00 0.31 0.28 -0.55 8.60 8.65 2jorA8 GLU 35 HA 0.00 0.19 0.91 -0.75 4.29 4.64 2jorA8 GLU 35 HB2 0.00 -0.01 0.03 -0.04 2.09 2.06 2jorA8 GLU 35 HB3 0.00 0.03 0.06 -0.04 1.99 2.05 2jorA8 GLU 35 HG2 0.00 0.05 -0.32 -0.04 2.34 2.03 2jorA8 GLU 35 HG3 0.00 0.00 -0.01 -0.04 2.34 2.30 2jorA8 THR 36 H 0.00 0.20 0.13 -0.55 8.28 8.07 2jorA8 THR 36 HA 0.01 0.17 0.97 -0.75 4.39 4.78 2jorA8 THR 36 HB 0.00 0.09 -0.03 -0.04 4.32 4.35 2jorA8 THR 36 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.96 2jorA8 THR 37 H 0.01 0.99 0.31 -0.55 8.28 9.04 2jorA8 THR 37 HA 0.01 0.06 0.90 -0.75 4.39 4.60 2jorA8 THR 37 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 2jorA8 THR 37 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2jorA8 LYS 38 H 0.01 0.11 0.12 -0.55 8.42 8.11 2jorA8 LYS 38 HA 0.01 -0.06 0.36 -0.75 4.32 3.88 2jorA8 LYS 38 HB2 0.02 0.10 -0.03 -0.04 1.87 1.92 2jorA8 LYS 38 HB3 0.01 -0.03 0.16 -0.04 1.79 1.90 2jorA8 LYS 38 HG2 0.01 -0.17 -0.53 -0.04 1.46 0.74 2jorA8 LYS 38 HG3 0.02 0.00 -0.17 -0.04 1.46 1.27 2jorA8 LYS 38 HD2 0.01 0.00 -0.00 -0.04 1.69 1.65 2jorA8 LYS 38 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2jorA8 LYS 38 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2jorA8 LYS 38 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2jorA8 GLU 39 H 0.01 -0.01 0.12 -0.55 8.60 8.18 2jorA8 GLU 39 HA 0.01 0.10 0.60 -0.75 4.29 4.25 2jorA8 GLU 39 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2jorA8 GLU 39 HB3 0.01 -0.06 0.18 -0.04 1.99 2.07 2jorA8 GLU 39 HG2 0.01 0.17 -0.09 -0.04 2.34 2.39 2jorA8 GLU 39 HG3 0.01 -0.12 -0.61 -0.04 2.34 1.58 2jorA8 VAL 40 H 0.02 0.16 0.14 -0.55 8.24 8.01 2jorA8 VAL 40 HA 0.05 0.09 0.95 -0.75 4.13 4.47 2jorA8 VAL 40 HB 0.02 -0.01 0.06 -0.04 2.12 2.16 2jorA8 VAL 40 HG13 0.05 0.01 -0.08 -0.04 0.97 0.90 2jorA8 VAL 40 HG23 0.02 0.03 -0.13 -0.04 0.95 0.82 2jorA8 VAL 41 H 0.06 0.42 0.29 -0.55 8.24 8.46 2jorA8 VAL 41 HA 0.02 0.13 0.94 -0.75 4.13 4.47 2jorA8 VAL 41 HB 0.00 0.16 0.28 -0.04 2.12 2.53 2jorA8 VAL 41 HG13 -0.00 -0.04 -0.07 -0.04 0.97 0.82 2jorA8 VAL 41 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 2jorA8 LYS 42 H 0.03 0.16 0.06 -0.55 8.42 8.12 2jorA8 LYS 42 HA 0.08 0.04 0.46 -0.75 4.32 4.14 2jorA8 LYS 42 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 2jorA8 LYS 42 HB3 0.03 0.01 0.06 -0.04 1.79 1.86 2jorA8 LYS 42 HG2 0.02 -0.05 -0.08 -0.04 1.46 1.31 2jorA8 LYS 42 HG3 0.03 0.03 -0.41 -0.04 1.46 1.07 2jorA8 LYS 42 HD2 0.02 0.02 -0.09 -0.04 1.69 1.60 2jorA8 LYS 42 HD3 0.02 0.02 -0.05 -0.04 1.68 1.64 2jorA8 LYS 42 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2jorA8 LYS 42 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2jorA8 SER 43 H 0.08 0.20 0.08 -0.55 8.46 8.27 2jorA8 SER 43 HA 0.02 0.10 0.63 -0.75 4.49 4.49 2jorA8 SER 43 HB2 0.03 -0.06 -0.47 -0.04 3.95 3.41 2jorA8 SER 43 HB3 0.08 0.02 -0.38 -0.04 3.93 3.61 2jorA8 GLU 44 H 0.02 0.23 -0.07 -0.55 8.60 8.23 2jorA8 GLU 44 HA 0.02 0.13 0.37 -0.75 4.29 4.06 2jorA8 GLU 44 HB2 0.01 -0.03 0.06 -0.04 2.09 2.08 2jorA8 GLU 44 HB3 0.01 0.05 -0.07 -0.04 1.99 1.93 2jorA8 GLU 44 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2jorA8 GLU 44 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 2jorA8 ASP 45 H 0.02 -0.02 -0.29 -0.55 8.40 7.56 2jorA8 ASP 45 HA 0.02 0.03 0.23 -0.75 4.63 4.15 2jorA8 ASP 45 HB2 0.04 -0.04 -0.26 -0.04 2.71 2.41 2jorA8 ASP 45 HB3 0.03 0.24 0.09 -0.04 2.70 3.02 2jorA8 GLY 46 H 0.01 0.05 -0.12 -0.55 8.43 7.83 2jorA8 GLY 46 HA2 0.01 0.24 0.56 -0.51 4.01 4.30 2jorA8 GLY 46 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 2jorA8 SER 47 H 0.01 0.05 -0.90 -0.55 8.46 7.07 2jorA8 SER 47 HA 0.00 0.10 0.38 -0.75 4.49 4.23 2jorA8 SER 47 HB2 0.00 0.03 0.07 -0.04 3.95 4.02 2jorA8 SER 47 HB3 0.00 0.22 0.02 -0.04 3.93 4.13 2jorA8 ASP 48 H 0.00 0.18 0.00 -0.55 8.40 8.03 2jorA8 ASP 48 HA -0.00 0.08 0.40 -0.75 4.63 4.35 2jorA8 ASP 48 HB2 -0.00 -0.04 -0.14 -0.04 2.71 2.48 2jorA8 ASP 48 HB3 0.00 0.26 0.06 -0.04 2.70 2.97 2jorA8 CYS 49 H -0.01 0.30 0.04 -0.55 8.50 8.28 2jorA8 CYS 49 HA -0.02 0.19 0.76 -0.75 4.58 4.75 2jorA8 CYS 49 HB2 -0.02 0.08 -0.24 -0.04 2.97 2.76 2jorA8 CYS 49 HB3 -0.02 0.05 -0.11 -0.04 2.97 2.85 2jorA8 GLY 50 H -0.04 0.24 0.07 -0.55 8.43 8.15 2jorA8 GLY 50 HA2 -0.08 0.12 0.28 -0.51 4.01 3.82 2jorA8 GLY 50 HA3 -0.04 0.03 0.27 -0.51 4.01 3.76 2jorA8 ASP 51 H -0.05 0.07 -0.50 -0.55 8.40 7.38 2jorA8 ASP 51 HA -0.03 0.02 0.24 -0.75 4.63 4.10 2jorA8 ASP 51 HB2 -0.08 -0.10 -0.33 -0.04 2.71 2.16 2jorA8 ASP 51 HB3 -0.09 0.03 0.19 -0.04 2.70 2.80 2jorA8 ALA 52 H -0.06 0.44 -1.00 -0.55 8.40 7.24 2jorA8 ALA 52 HA -0.03 -0.08 0.37 -0.75 4.34 3.85 2jorA8 ALA 52 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.26 2jorA8 ASP 53 H -0.11 0.39 0.09 -0.55 8.40 8.22 2jorA8 ASP 53 HA -0.04 -0.13 0.46 -0.75 4.63 4.17 2jorA8 ASP 53 HB2 -0.35 -0.05 0.09 -0.04 2.71 2.36 2jorA8 ASP 53 HB3 -0.00 0.14 0.29 -0.04 2.70 3.09 2jorA8 PHE 54 H 0.14 0.08 0.09 -0.55 8.34 8.09 2jorA8 PHE 54 HA -0.20 0.02 0.45 -0.75 4.62 4.14 2jorA8 PHE 54 HB2 -0.12 -0.01 0.19 -0.04 3.15 3.17 2jorA8 PHE 54 HB3 -0.13 -0.13 0.14 -0.04 3.06 2.90 2jorA8 PHE 54 HD2 -0.18 -0.15 -0.03 -0.04 7.28 6.88 2jorA8 PHE 54 HE2 -0.03 -0.12 -0.05 -0.04 7.38 7.15 2jorA8 PHE 54 HZ 0.06 -0.06 0.07 -0.04 7.32 7.34 2jorA8 ASP 55 H -0.61 -0.03 -1.28 -0.55 8.40 5.93 2jorA8 ASP 55 HA -1.48 -0.14 0.33 -0.75 4.63 2.59 2jorA8 ASP 55 HB2 -0.50 0.02 -0.21 -0.04 2.71 1.97 2jorA8 ASP 55 HB3 -0.53 0.21 0.13 -0.04 2.70 2.47 2jorA8 TRP 56 H -0.42 -0.07 -0.01 -0.55 7.97 6.93 2jorA8 TRP 56 HA -0.07 0.25 0.73 -0.75 4.62 4.77 2jorA8 TRP 56 HB2 0.14 -0.09 0.18 -0.04 3.23 3.42 2jorA8 TRP 56 HB3 0.15 0.06 0.13 -0.04 3.23 3.53 2jorA8 TRP 56 HD1 0.23 -0.00 -0.21 -0.04 7.22 7.19 2jorA8 TRP 56 HE1 0.13 -0.04 -0.04 -0.04 10.20 10.21 2jorA8 TRP 56 HE3 0.16 0.11 -0.25 -0.04 7.59 7.57 2jorA8 TRP 56 HZ2 0.03 0.04 -0.02 -0.04 7.44 7.46 2jorA8 TRP 56 HZ3 0.06 -0.20 -0.14 -0.04 7.13 6.81 2jorA8 TRP 56 HH2 -0.06 0.08 -0.06 -0.04 7.19 7.11 2jorA8 HIS 57 H 0.41 -0.01 0.15 -0.55 8.41 8.43 2jorA8 HIS 57 HA 0.04 -0.06 0.38 -0.75 4.63 4.24 2jorA8 HIS 57 HB2 0.45 0.09 -0.17 -0.04 3.26 3.59 2jorA8 HIS 57 HB3 0.20 0.08 0.29 -0.04 3.20 3.72 2jorA8 HIS 57 HD2 0.06 0.03 0.01 -0.04 6.97 7.02 2jorA8 HIS 57 HE1 -0.13 -0.00 0.03 -0.04 7.75 7.61 2jorA8 HIS 58 H -0.95 0.00 0.11 -0.55 8.41 7.02 2jorA8 HIS 58 HA -0.53 -0.08 0.36 -0.75 4.63 3.62 2jorA8 HIS 58 HB2 -0.05 -0.01 -0.15 -0.04 3.26 3.01 2jorA8 HIS 58 HB3 -0.06 0.28 -0.02 -0.04 3.20 3.36 2jorA8 HIS 58 HD2 -0.00 0.08 -0.03 -0.04 6.97 6.97 2jorA8 HIS 58 HE1 0.05 0.01 0.05 -0.04 7.75 7.82 2jorA8 THR 59 H -1.30 0.04 0.13 -0.55 8.28 6.60 2jorA8 THR 59 HA -0.27 -0.00 0.34 -0.75 4.39 3.70 2jorA8 THR 59 HB -0.09 0.15 0.39 -0.04 4.32 4.73 2jorA8 THR 59 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2jorA8 PHE 60 H -0.16 0.01 0.06 -0.55 8.34 7.69 2jorA8 PHE 60 HA -0.11 0.14 0.33 -0.75 4.62 4.23 2jorA8 PHE 60 HB2 -0.11 0.04 0.19 -0.04 3.15 3.23 2jorA8 PHE 60 HB3 -0.09 -0.09 0.01 -0.04 3.06 2.85 2jorA8 PHE 60 HD2 -0.16 -0.02 -0.02 -0.04 7.28 7.03 2jorA8 PHE 60 HE2 -0.15 -0.01 0.03 -0.04 7.38 7.21 2jorA8 PHE 60 HZ -0.17 0.05 0.02 -0.04 7.32 7.18 2jorA8 PRO 61 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2jorA8 PRO 61 HB2 0.01 -0.03 0.12 -0.04 2.28 2.34 2jorA8 PRO 61 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 2jorA8 PRO 61 HG2 0.00 0.02 0.01 -0.04 2.03 2.03 2jorA8 PRO 61 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 2jorA8 PRO 61 HD2 0.04 -0.02 0.05 -0.04 3.68 3.71 2jorA8 PRO 61 HD3 -0.07 0.46 0.29 -0.04 3.65 4.29 2jorA8 SER 62 H 0.08 0.08 -1.16 -0.55 8.46 6.91 2jorA8 SER 62 HA 0.01 0.00 0.32 -0.75 4.49 4.08 2jorA8 SER 62 HB2 0.00 -0.09 0.18 -0.04 3.95 4.00 2jorA8 SER 62 HB3 0.01 0.29 -0.11 -0.04 3.93 4.08 2jorA8 ARG 63 H 0.03 0.11 -0.79 -0.55 8.46 7.26 2jorA8 ARG 63 HA 0.00 0.11 0.49 -0.75 4.34 4.18 2jorA8 ARG 63 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.86 2jorA8 ARG 63 HB3 0.02 0.08 -0.03 -0.04 1.80 1.82 2jorA8 ARG 63 HG2 0.00 0.05 0.09 -0.04 1.67 1.77 2jorA8 ARG 63 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.65 2jorA8 ARG 63 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.14 2jorA8 ARG 63 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2jorA8 GLY 64 H 0.07 -0.17 -0.43 -0.55 8.43 7.35 2jorA8 GLY 64 HA2 0.06 -0.10 0.22 -0.51 4.01 3.68 2jorA8 GLY 64 HA3 -0.02 0.17 0.41 -0.51 4.01 4.06 2jorA8 ASN 65 H 0.12 0.05 0.04 -0.55 8.53 8.19 2jorA8 ASN 65 HA 0.11 -0.05 0.34 -0.75 4.76 4.41 2jorA8 ASN 65 HB2 0.02 -0.03 -0.12 -0.04 2.88 2.71 2jorA8 ASN 65 HB3 0.02 0.24 0.00 -0.04 2.79 3.01 2jorA8 ASN 65 HD21 -0.02 -0.00 -0.27 -0.04 7.03 6.70 2jorA8 ASN 65 HD22 -0.04 -0.01 -0.23 -0.04 7.74 7.42 2jorA8 LEU 66 H 0.03 0.07 -0.00 -0.55 8.37 7.92 2jorA8 LEU 66 HA -0.06 0.18 0.59 -0.75 4.35 4.30 2jorA8 LEU 66 HB2 -0.40 -0.05 -0.10 -0.04 1.64 1.05 2jorA8 LEU 66 HB3 -0.19 -0.08 0.08 -0.04 1.64 1.41 2jorA8 LEU 66 HG -0.08 0.01 -0.23 -0.04 1.64 1.29 2jorA8 LEU 66 HD13 -0.16 0.02 -0.11 -0.04 0.93 0.65 2jorA8 LEU 66 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.63 2jorA8 ASP 67 H -0.06 0.24 0.07 -0.55 8.40 8.10 2jorA8 ASP 67 HA -0.16 0.05 0.31 -0.75 4.63 4.08 2jorA8 ASP 67 HB2 -0.08 -0.03 0.20 -0.04 2.71 2.76 2jorA8 ASP 67 HB3 -0.11 0.01 0.11 -0.04 2.70 2.67 2jorA8 ASP 68 H -0.30 0.49 0.37 -0.55 8.40 8.42 2jorA8 ASP 68 HA -0.48 0.09 0.53 -0.75 4.63 4.02 2jorA8 ASP 68 HB2 -0.00 0.05 0.00 -0.04 2.71 2.72 2jorA8 ASP 68 HB3 -0.15 -0.16 0.19 -0.04 2.70 2.54 2jorA8 PHE 69 H 0.08 0.13 0.14 -0.55 8.34 8.14 2jorA8 PHE 69 HA 0.09 0.18 0.55 -0.75 4.62 4.68 2jorA8 PHE 69 HB2 -0.27 -0.05 -0.07 -0.04 3.15 2.73 2jorA8 PHE 69 HB3 0.10 -0.12 0.14 -0.04 3.06 3.14 2jorA8 PHE 69 HD2 -0.38 -0.08 -0.11 -0.04 7.28 6.66 2jorA8 PHE 69 HE2 -0.15 -0.03 -0.04 -0.04 7.38 7.12 2jorA8 PHE 69 HZ -0.09 -0.02 -0.03 -0.04 7.32 7.13 2jorA8 PHE 70 H 0.48 0.18 -0.01 -0.55 8.34 8.43 2jorA8 PHE 70 HA 0.23 0.08 0.38 -0.75 4.62 4.56 2jorA8 PHE 70 HB2 -0.69 0.15 -0.07 -0.04 3.15 2.50 2jorA8 PHE 70 HB3 -0.24 -0.03 0.01 -0.04 3.06 2.76 2jorA8 PHE 70 HD2 -0.04 0.09 0.09 -0.04 7.28 7.38 2jorA8 PHE 70 HE2 -0.02 0.03 0.00 -0.04 7.38 7.35 2jorA8 PHE 70 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25 2jorA8 HIS 71 H 0.28 0.10 -0.05 -0.55 8.41 8.19 2jorA8 HIS 71 HA -0.31 0.10 0.45 -0.75 4.63 4.12 2jorA8 HIS 71 HB2 -0.01 0.20 -0.04 -0.04 3.26 3.37 2jorA8 HIS 71 HB3 0.04 -0.06 0.07 -0.04 3.20 3.20 2jorA8 HIS 71 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.95 2jorA8 HIS 71 HE1 -0.06 0.01 -0.00 -0.04 7.75 7.65 2jorA8 ARG 72 H -0.29 0.17 -0.05 -0.55 8.46 7.74 2jorA8 ARG 72 HA -0.30 0.11 0.49 -0.75 4.34 3.88 2jorA8 ARG 72 HB2 0.05 0.12 -0.20 -0.04 1.90 1.83 2jorA8 ARG 72 HB3 -0.41 -0.09 0.12 -0.04 1.80 1.37 2jorA8 ARG 72 HG2 -0.16 -0.00 -0.09 -0.04 1.67 1.38 2jorA8 ARG 72 HG3 -0.11 0.05 0.07 -0.04 1.67 1.64 2jorA8 ARG 72 HD2 0.19 0.02 0.01 -0.04 3.22 3.39 2jorA8 ARG 72 HD3 0.21 -0.08 -0.02 -0.04 3.22 3.29 2jorA8 ASP 73 H -0.22 0.27 0.14 -0.55 8.40 8.04 2jorA8 ASP 73 HA -0.18 0.13 0.46 -0.75 4.63 4.29 2jorA8 ASP 73 HB2 -0.29 0.26 -0.04 -0.04 2.71 2.61 2jorA8 ASP 73 HB3 -0.22 -0.09 -0.15 -0.04 2.70 2.20 2jorA8 LYS 74 H -0.12 0.21 -0.01 -0.55 8.42 7.94 2jorA8 LYS 74 HA -0.09 0.05 0.46 -0.75 4.32 3.99 2jorA8 LYS 74 HB2 -0.09 0.16 -0.17 -0.04 1.87 1.73 2jorA8 LYS 74 HB3 -0.08 -0.03 -0.00 -0.04 1.79 1.63 2jorA8 LYS 74 HG2 -0.09 -0.01 -0.36 -0.04 1.46 0.95 2jorA8 LYS 74 HG3 -0.08 0.02 -0.01 -0.04 1.46 1.35 2jorA8 LYS 74 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.58 2jorA8 LYS 74 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.49 2jorA8 LYS 74 HE2 -0.10 -0.01 -0.09 -0.04 2.99 2.75 2jorA8 LYS 74 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.86 2jorA8 ASP 75 H -0.08 0.15 0.04 -0.55 8.40 7.97 2jorA8 ASP 75 HA -0.09 -0.01 0.45 -0.75 4.63 4.23 2jorA8 ASP 75 HB2 -0.05 0.00 0.21 -0.04 2.71 2.83 2jorA8 ASP 75 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 2jorA8 ASP 76 H -0.06 0.13 0.17 -0.55 8.40 8.09 2jorA8 ASP 76 HA -0.27 0.10 0.40 -0.75 4.63 4.11 2jorA8 ASP 76 HB2 0.03 0.04 0.15 -0.04 2.71 2.88 2jorA8 ASP 76 HB3 -0.19 -0.09 0.20 -0.04 2.70 2.59 2jorA8 PHE 77 H -0.13 0.08 0.11 -0.55 8.34 7.84 2jorA8 PHE 77 HA 0.05 0.07 0.46 -0.75 4.62 4.44 2jorA8 PHE 77 HB2 0.05 -0.02 0.14 -0.04 3.15 3.28 2jorA8 PHE 77 HB3 0.03 0.01 0.03 -0.04 3.06 3.09 2jorA8 PHE 77 HD2 0.02 0.00 0.06 -0.04 7.28 7.32 2jorA8 PHE 77 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 2jorA8 PHE 77 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2jorA8 PHE 78 H 0.17 0.24 0.17 -0.55 8.34 8.38 2jorA8 PHE 78 HA 0.06 0.00 0.43 -0.75 4.62 4.37 2jorA8 PHE 78 HB2 0.03 0.12 -0.27 -0.04 3.15 2.99 2jorA8 PHE 78 HB3 0.01 0.03 -0.17 -0.04 3.06 2.89 2jorA8 PHE 78 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.16 2jorA8 PHE 78 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 2jorA8 PHE 78 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 2jorA8 THR 79 H -0.89 0.13 0.03 -0.55 8.28 7.01 2jorA8 THR 79 HA -0.16 0.11 0.24 -0.75 4.39 3.83 2jorA8 THR 79 HB -0.20 0.04 0.08 -0.04 4.32 4.20 2jorA8 THR 79 HG23 -0.22 0.00 0.03 -0.04 1.22 0.99