============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 29 1.000 -12.739 -3.301 -6.427 -99.200 -91.000 HIS 36 0.900 -10.015 -8.281 -4.760 -99.200 -91.000 HIS 38 0.900 -12.691 -0.211 1.371 -99.200 -91.000 TYR 42 0.840 -2.010 0.739 -2.850 -99.200 -91.000 HIS 56 0.900 1.018 -3.334 -3.041 -99.200 -91.000 PHE 57 1.000 8.768 -2.270 -1.684 -99.200 -91.000 PHE 58 1.000 1.861 -8.105 -1.870 -99.200 -91.000 TYR 64 0.840 3.734 -2.592 6.461 -99.200 -91.000 HIS 68 0.900 7.016 3.587 7.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x62A18 GLY 1 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.63 1x62A18 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 1x62A18 SER 2 H -0.00 0.18 0.14 -0.55 8.46 8.23 1x62A18 SER 2 HA -0.00 0.17 0.73 -0.75 4.49 4.63 1x62A18 SER 2 HB2 -0.00 -0.02 0.00 -0.04 3.95 3.89 1x62A18 SER 2 HB3 -0.00 0.11 -0.12 -0.04 3.93 3.88 1x62A18 SER 3 H -0.00 0.29 0.16 -0.55 8.46 8.37 1x62A18 SER 3 HA -0.00 0.07 0.71 -0.75 4.49 4.52 1x62A18 SER 3 HB2 -0.00 0.04 -0.26 -0.04 3.95 3.69 1x62A18 SER 3 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.89 1x62A18 GLY 4 H -0.00 0.10 0.05 -0.55 8.43 8.03 1x62A18 GLY 4 HA2 -0.00 0.24 0.86 -0.51 4.01 4.60 1x62A18 GLY 4 HA3 -0.00 -0.05 0.40 -0.51 4.01 3.85 1x62A18 SER 5 H -0.00 0.11 0.16 -0.55 8.46 8.18 1x62A18 SER 5 HA -0.00 0.02 0.33 -0.75 4.49 4.09 1x62A18 SER 5 HB2 -0.00 -0.08 -0.10 -0.04 3.95 3.73 1x62A18 SER 5 HB3 -0.00 0.20 0.08 -0.04 3.93 4.17 1x62A18 SER 6 H -0.00 0.04 -0.12 -0.55 8.46 7.83 1x62A18 SER 6 HA -0.00 0.22 0.90 -0.75 4.49 4.85 1x62A18 SER 6 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 1x62A18 SER 6 HB3 -0.00 0.16 -0.17 -0.04 3.93 3.87 1x62A18 GLY 7 H -0.00 0.25 0.10 -0.55 8.43 8.24 1x62A18 GLY 7 HA2 -0.00 0.05 0.58 -0.51 4.01 4.13 1x62A18 GLY 7 HA3 -0.00 0.08 0.25 -0.51 4.01 3.83 1x62A18 SER 8 H -0.00 0.13 0.12 -0.55 8.46 8.17 1x62A18 SER 8 HA -0.00 0.07 0.63 -0.75 4.49 4.43 1x62A18 SER 8 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 1x62A18 SER 8 HB3 -0.00 0.04 0.08 -0.04 3.93 4.00 1x62A18 ILE 9 H -0.00 0.02 0.22 -0.55 8.25 7.94 1x62A18 ILE 9 HA -0.00 0.21 0.89 -0.75 4.18 4.53 1x62A18 ILE 9 HB -0.00 -0.05 0.13 -0.04 1.89 1.92 1x62A18 ILE 9 HG12 -0.00 0.02 -0.06 -0.04 1.49 1.41 1x62A18 ILE 9 HG13 -0.00 0.01 -0.19 -0.04 1.21 0.99 1x62A18 ILE 9 HG23 -0.00 0.06 -0.00 -0.04 0.93 0.94 1x62A18 ILE 9 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1x62A18 GLY 10 H -0.00 -0.12 0.14 -0.55 8.43 7.91 1x62A18 GLY 10 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.84 1x62A18 GLY 10 HA3 -0.00 0.09 0.30 -0.51 4.01 3.89 1x62A18 ASN 11 H -0.01 0.14 0.14 -0.55 8.53 8.26 1x62A18 ASN 11 HA -0.01 0.22 0.95 -0.75 4.76 5.16 1x62A18 ASN 11 HB2 -0.01 -0.02 0.13 -0.04 2.88 2.93 1x62A18 ASN 11 HB3 -0.02 -0.01 -0.03 -0.04 2.79 2.70 1x62A18 ASN 11 HD21 -0.01 0.02 0.01 -0.04 7.03 7.00 1x62A18 ASN 11 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.62 1x62A18 ALA 12 H -0.01 0.31 0.08 -0.55 8.40 8.24 1x62A18 ALA 12 HA -0.01 0.08 0.76 -0.75 4.34 4.42 1x62A18 ALA 12 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.30 1x62A18 GLN 13 H -0.01 0.15 0.12 -0.55 8.47 8.18 1x62A18 GLN 13 HA -0.01 0.05 0.31 -0.75 4.36 3.96 1x62A18 GLN 13 HB2 -0.00 -0.05 -0.12 -0.04 2.15 1.94 1x62A18 GLN 13 HB3 -0.00 0.22 0.15 -0.04 2.02 2.34 1x62A18 GLN 13 HG2 0.00 0.00 0.14 -0.04 2.40 2.50 1x62A18 GLN 13 HG3 0.01 0.00 0.05 -0.04 2.39 2.40 1x62A18 GLN 13 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1x62A18 GLN 13 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 1x62A18 LYS 14 H -0.03 -0.02 -0.18 -0.55 8.42 7.63 1x62A18 LYS 14 HA -0.04 0.09 0.44 -0.75 4.32 4.07 1x62A18 LYS 14 HB2 -0.04 -0.07 -0.05 -0.04 1.87 1.67 1x62A18 LYS 14 HB3 -0.06 0.03 -0.07 -0.04 1.79 1.65 1x62A18 LYS 14 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.36 1x62A18 LYS 14 HG3 -0.05 -0.06 0.08 -0.04 1.46 1.39 1x62A18 LYS 14 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.52 1x62A18 LYS 14 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1x62A18 LYS 14 HE2 -0.02 0.06 -0.01 -0.04 2.99 2.97 1x62A18 LYS 14 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1x62A18 LEU 15 H -0.06 0.07 0.14 -0.55 8.37 7.97 1x62A18 LEU 15 HA -0.12 0.15 0.43 -0.75 4.35 4.06 1x62A18 LEU 15 HB2 -0.08 -0.19 0.03 -0.04 1.64 1.36 1x62A18 LEU 15 HB3 -0.11 0.27 0.05 -0.04 1.64 1.80 1x62A18 LEU 15 HG -0.03 -0.07 0.09 -0.04 1.64 1.59 1x62A18 LEU 15 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.72 1x62A18 LEU 15 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 1x62A18 PRO 16 HA -0.48 0.10 0.36 -0.51 4.44 3.91 1x62A18 PRO 16 HB2 -0.69 -0.03 -0.08 -0.04 2.28 1.44 1x62A18 PRO 16 HB3 -1.28 0.09 0.00 -0.04 2.02 0.79 1x62A18 PRO 16 HG2 -1.09 -0.09 0.06 -0.04 2.03 0.88 1x62A18 PRO 16 HG3 -2.24 0.09 -0.01 -0.04 2.03 -0.17 1x62A18 PRO 16 HD2 -0.33 0.20 0.16 -0.04 3.68 3.66 1x62A18 PRO 16 HD3 -0.36 0.21 0.14 -0.04 3.65 3.60 1x62A18 MET 17 H -0.18 0.23 0.14 -0.55 8.47 8.11 1x62A18 MET 17 HA -0.11 -0.09 -0.02 -0.75 4.52 3.55 1x62A18 MET 17 HB2 -0.07 0.01 0.12 -0.04 2.15 2.17 1x62A18 MET 17 HB3 -0.04 0.12 -0.10 -0.04 2.03 1.97 1x62A18 MET 17 HG2 -0.05 -0.17 -0.13 -0.04 2.63 2.24 1x62A18 MET 17 HG3 -0.07 0.08 0.00 -0.04 2.56 2.53 1x62A18 MET 17 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.98 1x62A18 CYS 18 H -0.10 0.25 0.11 -0.55 8.50 8.21 1x62A18 CYS 18 HA -0.11 0.17 0.25 -0.75 4.58 4.12 1x62A18 CYS 18 HB2 -0.27 0.15 0.17 -0.04 2.97 2.97 1x62A18 CYS 18 HB3 0.12 -0.25 0.18 -0.04 2.97 2.98 1x62A18 ASP 19 H 0.01 -0.04 0.31 -0.55 8.40 8.13 1x62A18 ASP 19 HA 0.01 0.28 0.76 -0.75 4.63 4.92 1x62A18 ASP 19 HB2 0.01 0.05 0.06 -0.04 2.71 2.79 1x62A18 ASP 19 HB3 0.00 -0.11 0.14 -0.04 2.70 2.69 1x62A18 LYS 20 H 0.03 -0.12 0.12 -0.55 8.42 7.90 1x62A18 LYS 20 HA -0.00 0.15 0.39 -0.75 4.32 4.10 1x62A18 LYS 20 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 1x62A18 LYS 20 HB3 0.06 -0.23 0.15 -0.04 1.79 1.73 1x62A18 LYS 20 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.28 1x62A18 LYS 20 HG3 -0.00 0.08 0.02 -0.04 1.46 1.52 1x62A18 LYS 20 HD2 -0.02 0.12 0.01 -0.04 1.69 1.76 1x62A18 LYS 20 HD3 0.02 -0.19 0.08 -0.04 1.68 1.55 1x62A18 LYS 20 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 1x62A18 LYS 20 HE3 -0.01 0.11 -0.04 -0.04 2.99 3.01 1x62A18 CYS 21 H 0.07 -0.18 -0.15 -0.55 8.50 7.69 1x62A18 CYS 21 HA 0.02 0.25 0.72 -0.75 4.58 4.82 1x62A18 CYS 21 HB2 0.02 0.10 -0.12 -0.04 2.97 2.92 1x62A18 CYS 21 HB3 0.01 0.05 -0.01 -0.04 2.97 2.97 1x62A18 GLY 22 H 0.07 -0.20 -0.13 -0.55 8.43 7.63 1x62A18 GLY 22 HA2 0.01 0.37 0.16 -0.51 4.01 4.04 1x62A18 GLY 22 HA3 0.01 0.28 0.85 -0.51 4.01 4.65 1x62A18 THR 23 H 0.05 -0.02 0.13 -0.55 8.28 7.90 1x62A18 THR 23 HA 0.01 0.14 0.60 -0.75 4.39 4.39 1x62A18 THR 23 HB 0.04 0.09 -0.04 -0.04 4.32 4.37 1x62A18 THR 23 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 1x62A18 GLY 24 H -0.01 0.16 0.05 -0.55 8.43 8.07 1x62A18 GLY 24 HA2 -0.11 0.01 -0.13 -0.51 4.01 3.27 1x62A18 GLY 24 HA3 -0.05 0.04 0.22 -0.51 4.01 3.71 1x62A18 ILE 25 H -0.22 0.25 -0.02 -0.55 8.25 7.71 1x62A18 ILE 25 HA 0.12 0.07 0.57 -0.75 4.18 4.19 1x62A18 ILE 25 HB -0.40 0.02 -0.01 -0.04 1.89 1.46 1x62A18 ILE 25 HG12 -1.61 -0.17 0.01 -0.04 1.49 -0.32 1x62A18 ILE 25 HG13 -0.47 0.17 0.16 -0.04 1.21 1.03 1x62A18 ILE 25 HG23 0.14 -0.02 -0.04 -0.04 0.93 0.97 1x62A18 ILE 25 HD13 -0.52 -0.03 -0.27 -0.04 0.88 0.02 1x62A18 VAL 26 H 0.14 0.17 0.11 -0.55 8.24 8.12 1x62A18 VAL 26 HA 0.09 0.15 0.89 -0.75 4.13 4.50 1x62A18 VAL 26 HB 0.05 0.07 -0.12 -0.04 2.12 2.08 1x62A18 VAL 26 HG13 0.07 -0.02 0.07 -0.04 0.97 1.05 1x62A18 VAL 26 HG23 0.04 0.00 -0.07 -0.04 0.95 0.89 1x62A18 GLY 27 H 0.12 0.14 0.08 -0.55 8.43 8.23 1x62A18 GLY 27 HA2 0.04 0.02 0.31 -0.51 4.01 3.87 1x62A18 GLY 27 HA3 0.05 0.04 0.55 -0.51 4.01 4.14 1x62A18 VAL 28 H 0.00 0.08 0.19 -0.55 8.24 7.96 1x62A18 VAL 28 HA -0.20 0.02 0.41 -0.75 4.13 3.61 1x62A18 VAL 28 HB -0.05 0.00 0.15 -0.04 2.12 2.19 1x62A18 VAL 28 HG13 0.03 0.01 0.12 -0.04 0.97 1.08 1x62A18 VAL 28 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.78 1x62A18 PHE 29 H -0.39 0.23 0.24 -0.55 8.34 7.87 1x62A18 PHE 29 HA -0.00 -0.06 0.55 -0.75 4.62 4.35 1x62A18 PHE 29 HB2 -0.08 0.05 0.09 -0.04 3.15 3.17 1x62A18 PHE 29 HB3 -0.03 0.12 -0.28 -0.04 3.06 2.83 1x62A18 PHE 29 HD2 -0.00 0.09 -0.65 -0.04 7.28 6.68 1x62A18 PHE 29 HE2 0.08 -0.02 -0.12 -0.04 7.38 7.27 1x62A18 PHE 29 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 1x62A18 VAL 30 H 0.17 0.36 0.19 -0.55 8.24 8.40 1x62A18 VAL 30 HA -0.02 0.08 0.59 -0.75 4.13 4.02 1x62A18 VAL 30 HB -0.32 0.03 -0.04 -0.04 2.12 1.75 1x62A18 VAL 30 HG13 -0.01 -0.05 -0.38 -0.04 0.97 0.48 1x62A18 VAL 30 HG23 -0.04 -0.04 -0.19 -0.04 0.95 0.63 1x62A18 LYS 31 H 0.01 0.18 0.15 -0.55 8.42 8.20 1x62A18 LYS 31 HA 0.02 0.14 1.02 -0.75 4.32 4.74 1x62A18 LYS 31 HB2 0.27 0.00 0.00 -0.04 1.87 2.11 1x62A18 LYS 31 HB3 0.04 -0.03 0.19 -0.04 1.79 1.94 1x62A18 LYS 31 HG2 -0.13 0.04 -0.02 -0.04 1.46 1.31 1x62A18 LYS 31 HG3 0.25 -0.05 -0.03 -0.04 1.46 1.58 1x62A18 LYS 31 HD2 0.02 -0.10 -0.07 -0.04 1.69 1.50 1x62A18 LYS 31 HD3 -0.08 0.04 -0.45 -0.04 1.68 1.14 1x62A18 LYS 31 HE2 -0.09 0.31 -0.05 -0.04 2.99 3.13 1x62A18 LYS 31 HE3 -0.30 -0.05 -0.13 -0.04 2.99 2.46 1x62A18 LEU 32 H -0.19 0.30 0.20 -0.55 8.37 8.13 1x62A18 LEU 32 HA 0.03 0.07 0.51 -0.75 4.35 4.20 1x62A18 LEU 32 HB2 -0.04 -0.03 -0.23 -0.04 1.64 1.31 1x62A18 LEU 32 HB3 0.15 -0.10 0.00 -0.04 1.64 1.65 1x62A18 LEU 32 HG -0.06 -0.05 -0.31 -0.04 1.64 1.18 1x62A18 LEU 32 HD13 -0.03 -0.00 -0.26 -0.04 0.93 0.59 1x62A18 LEU 32 HD23 -0.14 0.02 -0.15 -0.04 0.89 0.58 1x62A18 ARG 33 H 0.16 0.09 0.10 -0.55 8.46 8.26 1x62A18 ARG 33 HA 0.02 0.09 0.35 -0.75 4.34 4.04 1x62A18 ARG 33 HB2 0.07 -0.10 0.15 -0.04 1.90 1.98 1x62A18 ARG 33 HB3 -0.02 0.07 0.03 -0.04 1.80 1.84 1x62A18 ARG 33 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 1x62A18 ARG 33 HG3 0.05 0.05 0.08 -0.04 1.67 1.81 1x62A18 ARG 33 HD2 0.28 -0.07 0.11 -0.04 3.22 3.50 1x62A18 ARG 33 HD3 0.33 -0.01 0.04 -0.04 3.22 3.55 1x62A18 ASP 34 H -0.01 -0.00 -0.09 -0.55 8.40 7.75 1x62A18 ASP 34 HA -0.03 0.28 0.88 -0.75 4.63 5.00 1x62A18 ASP 34 HB2 -0.03 -0.03 -0.01 -0.04 2.71 2.60 1x62A18 ASP 34 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 1x62A18 ARG 35 H -0.08 -0.01 -0.42 -0.55 8.46 7.40 1x62A18 ARG 35 HA 0.05 0.27 0.80 -0.75 4.34 4.71 1x62A18 ARG 35 HB2 0.03 -0.12 -0.11 -0.04 1.90 1.67 1x62A18 ARG 35 HB3 0.02 0.04 0.05 -0.04 1.80 1.87 1x62A18 ARG 35 HG2 0.01 -0.11 -0.52 -0.04 1.67 1.01 1x62A18 ARG 35 HG3 0.04 0.01 -0.12 -0.04 1.67 1.55 1x62A18 ARG 35 HD2 0.03 0.03 -0.01 -0.04 3.22 3.22 1x62A18 ARG 35 HD3 0.04 0.10 0.06 -0.04 3.22 3.38 1x62A18 HIS 36 H 0.08 0.31 0.11 -0.55 8.41 8.36 1x62A18 HIS 36 HA -0.03 0.03 0.93 -0.75 4.63 4.80 1x62A18 HIS 36 HB2 -0.22 -0.01 -0.23 -0.04 3.26 2.76 1x62A18 HIS 36 HB3 -0.32 0.12 0.03 -0.04 3.20 2.98 1x62A18 HIS 36 HD2 0.07 0.01 -0.07 -0.04 6.97 6.93 1x62A18 HIS 36 HE1 -0.02 0.04 -0.21 -0.04 7.75 7.51 1x62A18 ARG 37 H 0.03 0.90 0.31 -0.55 8.46 9.15 1x62A18 ARG 37 HA -0.04 -0.07 0.81 -0.75 4.34 4.28 1x62A18 ARG 37 HB2 0.02 0.03 -0.19 -0.04 1.90 1.72 1x62A18 ARG 37 HB3 0.09 0.06 -0.02 -0.04 1.80 1.89 1x62A18 ARG 37 HG2 0.03 -0.36 0.27 -0.04 1.67 1.57 1x62A18 ARG 37 HG3 0.01 0.15 -0.07 -0.04 1.67 1.71 1x62A18 ARG 37 HD2 0.10 0.06 -0.15 -0.04 3.22 3.19 1x62A18 ARG 37 HD3 0.07 -0.08 -0.22 -0.04 3.22 2.94 1x62A18 HIS 38 H 0.11 0.02 0.24 -0.55 8.41 8.24 1x62A18 HIS 38 HA 0.09 0.30 0.72 -0.75 4.63 4.99 1x62A18 HIS 38 HB2 0.04 -0.09 0.25 -0.04 3.26 3.42 1x62A18 HIS 38 HB3 0.05 -0.02 0.19 -0.04 3.20 3.38 1x62A18 HIS 38 HD2 0.05 0.10 0.13 -0.04 6.97 7.21 1x62A18 HIS 38 HE1 -0.01 0.07 0.05 -0.04 7.75 7.81 1x62A18 PRO 39 HA 0.08 0.10 0.39 -0.51 4.44 4.51 1x62A18 PRO 39 HB2 0.07 0.06 0.01 -0.04 2.28 2.38 1x62A18 PRO 39 HB3 0.06 0.04 0.01 -0.04 2.02 2.09 1x62A18 PRO 39 HG2 0.10 0.02 0.04 -0.04 2.03 2.16 1x62A18 PRO 39 HG3 0.11 0.23 0.04 -0.04 2.03 2.37 1x62A18 PRO 39 HD2 0.30 0.07 0.31 -0.04 3.68 4.32 1x62A18 PRO 39 HD3 0.20 0.28 0.34 -0.04 3.65 4.43 1x62A18 GLU 40 H 0.15 -0.05 -0.40 -0.55 8.60 7.75 1x62A18 GLU 40 HA 0.07 0.25 0.87 -0.75 4.29 4.72 1x62A18 GLU 40 HB2 0.03 0.08 0.06 -0.04 2.09 2.21 1x62A18 GLU 40 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 1x62A18 GLU 40 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 1x62A18 GLU 40 HG3 0.02 0.04 -0.32 -0.04 2.34 2.04 1x62A18 CYS 41 H 0.15 -0.11 -0.12 -0.55 8.50 7.87 1x62A18 CYS 41 HA 0.05 0.27 0.58 -0.75 4.58 4.72 1x62A18 CYS 41 HB2 0.16 -0.19 0.20 -0.04 2.97 3.11 1x62A18 CYS 41 HB3 0.07 0.06 0.09 -0.04 2.97 3.15 1x62A18 TYR 42 H 0.20 0.30 -0.14 -0.55 8.29 8.10 1x62A18 TYR 42 HA -0.04 0.01 0.21 -0.75 4.56 3.99 1x62A18 TYR 42 HB2 0.02 0.11 0.00 -0.04 3.06 3.15 1x62A18 TYR 42 HB3 0.02 -0.03 -0.17 -0.04 2.98 2.76 1x62A18 TYR 42 HD2 -0.03 -0.05 -0.15 -0.04 7.15 6.87 1x62A18 TYR 42 HE2 -0.07 0.10 -0.53 -0.04 6.85 6.31 1x62A18 VAL 43 H 0.05 -0.01 -1.30 -0.55 8.24 6.44 1x62A18 VAL 43 HA -0.08 -0.04 0.11 -0.75 4.13 3.36 1x62A18 VAL 43 HB -0.00 -0.23 -0.67 -0.04 2.12 1.17 1x62A18 VAL 43 HG13 0.03 -0.05 -0.24 -0.04 0.97 0.68 1x62A18 VAL 43 HG23 0.00 0.07 -0.18 -0.04 0.95 0.80 1x62A18 CYS 44 H -0.05 0.33 0.23 -0.55 8.50 8.46 1x62A18 CYS 44 HA -0.08 0.11 0.38 -0.75 4.58 4.23 1x62A18 CYS 44 HB2 0.05 0.12 0.24 -0.04 2.97 3.33 1x62A18 CYS 44 HB3 0.07 -0.40 0.27 -0.04 2.97 2.87 1x62A18 THR 45 H -0.15 0.28 0.33 -0.55 8.28 8.19 1x62A18 THR 45 HA -0.05 0.20 0.47 -0.75 4.39 4.25 1x62A18 THR 45 HB -0.17 -0.06 0.11 -0.04 4.32 4.16 1x62A18 THR 45 HG23 -0.02 0.02 0.05 -0.04 1.22 1.23 1x62A18 ASP 46 H 0.16 -0.14 -0.08 -0.55 8.40 7.80 1x62A18 ASP 46 HA -0.04 0.20 0.48 -0.75 4.63 4.52 1x62A18 ASP 46 HB2 -0.32 0.01 0.11 -0.04 2.71 2.47 1x62A18 ASP 46 HB3 -0.35 -0.26 0.17 -0.04 2.70 2.22 1x62A18 CYS 47 H 0.11 -0.18 -0.03 -0.55 8.50 7.86 1x62A18 CYS 47 HA 0.06 0.26 0.72 -0.75 4.58 4.87 1x62A18 CYS 47 HB2 0.08 0.08 -0.06 -0.04 2.97 3.02 1x62A18 CYS 47 HB3 0.18 0.06 0.03 -0.04 2.97 3.20 1x62A18 GLY 48 H 0.06 -0.28 0.08 -0.55 8.43 7.75 1x62A18 GLY 48 HA2 0.01 0.36 0.18 -0.51 4.01 4.04 1x62A18 GLY 48 HA3 0.02 0.27 0.89 -0.51 4.01 4.68 1x62A18 THR 49 H 0.02 -0.09 0.24 -0.55 8.28 7.91 1x62A18 THR 49 HA 0.02 0.28 0.95 -0.75 4.39 4.88 1x62A18 THR 49 HB 0.02 0.07 0.01 -0.04 4.32 4.38 1x62A18 THR 49 HG23 0.02 -0.05 0.09 -0.04 1.22 1.25 1x62A18 ASN 50 H 0.02 0.23 0.15 -0.55 8.53 8.38 1x62A18 ASN 50 HA 0.03 0.04 0.33 -0.75 4.76 4.41 1x62A18 ASN 50 HB2 0.04 0.02 0.20 -0.04 2.88 3.10 1x62A18 ASN 50 HB3 0.08 -0.06 0.05 -0.04 2.79 2.81 1x62A18 ASN 50 HD21 0.09 -0.07 0.00 -0.04 7.03 7.02 1x62A18 ASN 50 HD22 0.06 0.09 0.06 -0.04 7.74 7.90 1x62A18 LEU 51 H -0.11 0.25 -0.01 -0.55 8.37 7.96 1x62A18 LEU 51 HA -0.01 0.09 0.62 -0.75 4.35 4.30 1x62A18 LEU 51 HB2 -0.96 0.08 -0.19 -0.04 1.64 0.52 1x62A18 LEU 51 HB3 -0.14 0.13 -0.30 -0.04 1.64 1.28 1x62A18 LEU 51 HG -0.26 0.06 0.02 -0.04 1.64 1.41 1x62A18 LEU 51 HD13 -0.33 0.04 -0.21 -0.04 0.93 0.39 1x62A18 LEU 51 HD23 -0.02 -0.05 -0.07 -0.04 0.89 0.70 1x62A18 LYS 52 H 0.19 0.02 -0.47 -0.55 8.42 7.62 1x62A18 LYS 52 HA 0.30 0.08 0.26 -0.75 4.32 4.21 1x62A18 LYS 52 HB2 0.15 -0.01 0.04 -0.04 1.87 2.01 1x62A18 LYS 52 HB3 0.09 -0.03 -0.00 -0.04 1.79 1.80 1x62A18 LYS 52 HG2 0.05 0.05 -0.16 -0.04 1.46 1.35 1x62A18 LYS 52 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1x62A18 LYS 52 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 1x62A18 LYS 52 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1x62A18 LYS 52 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1x62A18 LYS 52 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1x62A18 GLN 53 H 0.08 -0.00 -0.30 -0.55 8.47 7.71 1x62A18 GLN 53 HA 0.05 0.24 0.75 -0.75 4.36 4.64 1x62A18 GLN 53 HB2 0.04 -0.08 0.08 -0.04 2.15 2.14 1x62A18 GLN 53 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 1x62A18 GLN 53 HG2 0.04 -0.11 -0.17 -0.04 2.40 2.12 1x62A18 GLN 53 HG3 0.03 0.01 -0.02 -0.04 2.39 2.37 1x62A18 GLN 53 HE21 0.02 -0.04 -0.11 -0.04 6.97 6.80 1x62A18 GLN 53 HE22 0.01 0.02 -0.04 -0.04 7.69 7.65 1x62A18 LYS 54 H 0.05 0.01 -0.00 -0.55 8.42 7.92 1x62A18 LYS 54 HA 0.04 0.04 0.37 -0.75 4.32 4.02 1x62A18 LYS 54 HB2 0.03 -0.03 0.19 -0.04 1.87 2.02 1x62A18 LYS 54 HB3 0.04 -0.04 0.05 -0.04 1.79 1.81 1x62A18 LYS 54 HG2 0.03 0.04 0.09 -0.04 1.46 1.57 1x62A18 LYS 54 HG3 0.02 0.02 0.09 -0.04 1.46 1.56 1x62A18 LYS 54 HD2 0.02 -0.11 0.05 -0.04 1.69 1.60 1x62A18 LYS 54 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1x62A18 LYS 54 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 1x62A18 LYS 54 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1x62A18 GLY 55 H 0.06 0.10 -0.25 -0.55 8.43 7.80 1x62A18 GLY 55 HA2 0.05 0.09 0.27 -0.51 4.01 3.92 1x62A18 GLY 55 HA3 -0.00 0.21 0.87 -0.51 4.01 4.58 1x62A18 HIS 56 H -0.16 0.19 0.15 -0.55 8.41 8.05 1x62A18 HIS 56 HA -0.05 0.34 1.04 -0.75 4.63 5.21 1x62A18 HIS 56 HB2 -0.27 -0.02 0.06 -0.04 3.26 2.99 1x62A18 HIS 56 HB3 -0.31 -0.02 -0.06 -0.04 3.20 2.77 1x62A18 HIS 56 HD2 -0.66 0.04 -0.71 -0.04 6.97 5.60 1x62A18 HIS 56 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 1x62A18 PHE 57 H 0.26 0.31 0.34 -0.55 8.34 8.70 1x62A18 PHE 57 HA -0.04 0.22 0.93 -0.75 4.62 4.97 1x62A18 PHE 57 HB2 0.09 -0.08 -0.09 -0.04 3.15 3.03 1x62A18 PHE 57 HB3 0.10 0.08 -0.15 -0.04 3.06 3.05 1x62A18 PHE 57 HD2 0.03 0.01 -0.22 -0.04 7.28 7.06 1x62A18 PHE 57 HE2 0.01 0.02 -0.06 -0.04 7.38 7.30 1x62A18 PHE 57 HZ 0.00 0.03 -0.03 -0.04 7.32 7.28 1x62A18 PHE 58 H 0.25 0.18 0.12 -0.55 8.34 8.34 1x62A18 PHE 58 HA 0.17 0.37 0.87 -0.75 4.62 5.27 1x62A18 PHE 58 HB2 0.10 0.01 0.18 -0.04 3.15 3.39 1x62A18 PHE 58 HB3 0.09 -0.03 0.01 -0.04 3.06 3.09 1x62A18 PHE 58 HD2 0.06 0.03 -0.03 -0.04 7.28 7.30 1x62A18 PHE 58 HE2 0.07 0.01 -0.08 -0.04 7.38 7.33 1x62A18 PHE 58 HZ 0.10 -0.13 -0.04 -0.04 7.32 7.21 1x62A18 VAL 59 H 0.31 0.59 0.13 -0.55 8.24 8.71 1x62A18 VAL 59 HA 0.19 0.15 0.77 -0.75 4.13 4.49 1x62A18 VAL 59 HB 0.38 -0.04 -0.08 -0.04 2.12 2.35 1x62A18 VAL 59 HG13 0.06 0.01 -0.18 -0.04 0.97 0.83 1x62A18 VAL 59 HG23 0.19 -0.00 -0.49 -0.04 0.95 0.61 1x62A18 GLU 60 H 0.13 0.21 0.07 -0.55 8.60 8.46 1x62A18 GLU 60 HA 0.08 0.06 0.31 -0.75 4.29 3.98 1x62A18 GLU 60 HB2 0.13 0.19 -0.04 -0.04 2.09 2.34 1x62A18 GLU 60 HB3 0.08 0.03 0.17 -0.04 1.99 2.22 1x62A18 GLU 60 HG2 0.05 0.02 0.01 -0.04 2.34 2.39 1x62A18 GLU 60 HG3 0.07 -0.07 -0.22 -0.04 2.34 2.08 1x62A18 ASP 61 H 0.13 0.02 -0.19 -0.55 8.40 7.81 1x62A18 ASP 61 HA 0.13 -0.03 0.22 -0.75 4.63 4.19 1x62A18 ASP 61 HB2 0.04 -0.06 -0.12 -0.04 2.71 2.53 1x62A18 ASP 61 HB3 0.06 0.29 0.04 -0.04 2.70 3.04 1x62A18 GLN 62 H 0.19 -0.04 -0.48 -0.55 8.47 7.59 1x62A18 GLN 62 HA -0.04 0.19 0.80 -0.75 4.36 4.56 1x62A18 GLN 62 HB2 0.24 0.27 -0.01 -0.04 2.15 2.62 1x62A18 GLN 62 HB3 -0.36 -0.11 0.08 -0.04 2.02 1.60 1x62A18 GLN 62 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 1x62A18 GLN 62 HG3 0.06 0.14 -0.54 -0.04 2.39 2.01 1x62A18 GLN 62 HE21 0.07 0.00 -0.01 -0.04 6.97 6.99 1x62A18 GLN 62 HE22 0.11 -0.04 -0.02 -0.04 7.69 7.70 1x62A18 ILE 63 H -0.43 0.21 0.17 -0.55 8.25 7.65 1x62A18 ILE 63 HA -0.18 0.54 1.10 -0.75 4.18 4.88 1x62A18 ILE 63 HB -0.32 -0.02 0.01 -0.04 1.89 1.52 1x62A18 ILE 63 HG12 -0.21 -0.03 0.01 -0.04 1.49 1.21 1x62A18 ILE 63 HG13 -0.34 -0.07 0.13 -0.04 1.21 0.89 1x62A18 ILE 63 HG23 -0.47 0.03 -0.22 -0.04 0.93 0.23 1x62A18 ILE 63 HD13 -0.21 0.06 -0.12 -0.04 0.88 0.57 1x62A18 TYR 64 H 0.08 0.27 0.35 -0.55 8.29 8.44 1x62A18 TYR 64 HA -0.00 -0.02 0.84 -0.75 4.56 4.62 1x62A18 TYR 64 HB2 0.05 0.05 -0.05 -0.04 3.06 3.07 1x62A18 TYR 64 HB3 0.04 -0.16 0.18 -0.04 2.98 3.00 1x62A18 TYR 64 HD2 -0.01 -0.14 -0.09 -0.04 7.15 6.87 1x62A18 TYR 64 HE2 -0.02 0.15 -0.11 -0.04 6.85 6.83 1x62A18 CYS 65 H 0.23 0.03 0.25 -0.55 8.50 8.46 1x62A18 CYS 65 HA 0.11 0.46 0.82 -0.75 4.58 5.22 1x62A18 CYS 65 HB2 0.03 0.01 0.11 -0.04 2.97 3.09 1x62A18 CYS 65 HB3 0.05 0.10 0.14 -0.04 2.97 3.22 1x62A18 GLU 66 H 0.12 0.34 0.11 -0.55 8.60 8.63 1x62A18 GLU 66 HA -0.48 0.07 0.26 -0.75 4.29 3.38 1x62A18 GLU 66 HB2 0.23 0.14 0.08 -0.04 2.09 2.50 1x62A18 GLU 66 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 1x62A18 GLU 66 HG2 -0.05 -0.00 -0.25 -0.04 2.34 1.99 1x62A18 GLU 66 HG3 -0.12 -0.01 0.00 -0.04 2.34 2.18 1x62A18 LYS 67 H -0.05 0.01 -0.37 -0.55 8.42 7.46 1x62A18 LYS 67 HA -0.10 0.13 0.35 -0.75 4.32 3.94 1x62A18 LYS 67 HB2 -0.09 0.05 0.07 -0.04 1.87 1.85 1x62A18 LYS 67 HB3 -0.15 -0.18 0.10 -0.04 1.79 1.51 1x62A18 LYS 67 HG2 -0.30 0.04 -0.29 -0.04 1.46 0.88 1x62A18 LYS 67 HG3 -0.14 0.06 -0.02 -0.04 1.46 1.32 1x62A18 LYS 67 HD2 -0.13 0.03 -0.01 -0.04 1.69 1.55 1x62A18 LYS 67 HD3 -0.27 -0.09 -0.00 -0.04 1.68 1.28 1x62A18 LYS 67 HE2 -0.16 0.04 -0.04 -0.04 2.99 2.78 1x62A18 LYS 67 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.82 1x62A18 HIS 68 H -0.07 -0.03 -0.04 -0.55 8.41 7.72 1x62A18 HIS 68 HA -0.09 0.12 0.41 -0.75 4.63 4.32 1x62A18 HIS 68 HB2 -0.00 -0.19 0.23 -0.04 3.26 3.26 1x62A18 HIS 68 HB3 -0.14 0.08 -0.01 -0.04 3.20 3.09 1x62A18 HIS 68 HD2 -0.07 0.08 0.01 -0.04 6.97 6.95 1x62A18 HIS 68 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 1x62A18 ALA 69 H 0.01 0.49 -0.08 -0.55 8.40 8.27 1x62A18 ALA 69 HA -0.10 -0.01 0.22 -0.75 4.34 3.70 1x62A18 ALA 69 HB3 -0.41 0.06 -0.20 -0.04 1.41 0.82 1x62A18 ARG 70 H -0.30 0.50 -0.27 -0.55 8.46 7.84 1x62A18 ARG 70 HA -0.16 -0.02 0.32 -0.75 4.34 3.72 1x62A18 ARG 70 HB2 -0.13 0.22 0.15 -0.04 1.90 2.10 1x62A18 ARG 70 HB3 -0.09 -0.03 -0.01 -0.04 1.80 1.63 1x62A18 ARG 70 HG2 -0.16 -0.06 0.04 -0.04 1.67 1.46 1x62A18 ARG 70 HG3 -0.26 0.19 0.12 -0.04 1.67 1.67 1x62A18 ARG 70 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1x62A18 ARG 70 HD3 -0.07 -0.01 -0.00 -0.04 3.22 3.10 1x62A18 GLU 71 H -0.08 0.39 -0.20 -0.55 8.60 8.15 1x62A18 GLU 71 HA -0.05 0.01 0.42 -0.75 4.29 3.91 1x62A18 GLU 71 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 1x62A18 GLU 71 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 1x62A18 GLU 71 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 1x62A18 GLU 71 HG3 -0.05 0.20 0.15 -0.04 2.34 2.60 1x62A18 ARG 72 H -0.10 0.45 -0.17 -0.55 8.46 8.09 1x62A18 ARG 72 HA -0.08 0.04 0.44 -0.75 4.34 3.99 1x62A18 ARG 72 HB2 -0.12 0.06 0.13 -0.04 1.90 1.93 1x62A18 ARG 72 HB3 -0.10 -0.01 -0.09 -0.04 1.80 1.57 1x62A18 ARG 72 HG2 -0.24 0.03 -0.06 -0.04 1.67 1.36 1x62A18 ARG 72 HG3 -0.24 -0.02 -0.12 -0.04 1.67 1.25 1x62A18 ARG 72 HD2 -1.07 -0.11 -0.14 -0.04 3.22 1.85 1x62A18 ARG 72 HD3 -0.47 -0.06 -0.14 -0.04 3.22 2.51 1x62A18 VAL 73 H -0.06 0.58 0.02 -0.55 8.24 8.23 1x62A18 VAL 73 HA 0.01 0.01 0.27 -0.75 4.13 3.67 1x62A18 VAL 73 HB 0.03 -0.10 0.01 -0.04 2.12 2.01 1x62A18 VAL 73 HG13 -0.06 0.06 -0.07 -0.04 0.97 0.86 1x62A18 VAL 73 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1x62A18 SER 74 H -0.04 0.32 -0.54 -0.55 8.46 7.66 1x62A18 SER 74 HA -0.01 -0.02 0.50 -0.75 4.49 4.21 1x62A18 SER 74 HB2 -0.03 -0.00 0.09 -0.04 3.95 3.96 1x62A18 SER 74 HB3 -0.03 0.03 0.12 -0.04 3.93 4.02 1x62A18 GLY 75 H -0.03 0.34 -0.15 -0.55 8.43 8.04 1x62A18 GLY 75 HA2 -0.02 -0.09 0.34 -0.51 4.01 3.73 1x62A18 GLY 75 HA3 -0.02 -0.00 0.41 -0.51 4.01 3.89 1x62A18 PRO 76 HA -0.00 0.04 0.49 -0.51 4.44 4.46 1x62A18 PRO 76 HB2 -0.00 -0.01 -0.02 -0.04 2.28 2.20 1x62A18 PRO 76 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1x62A18 PRO 76 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1x62A18 PRO 76 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1x62A18 PRO 76 HD2 -0.02 0.10 0.24 -0.04 3.68 3.95 1x62A18 PRO 76 HD3 -0.01 0.07 0.19 -0.04 3.65 3.86 1x62A18 SER 77 H 0.00 0.23 0.23 -0.55 8.46 8.38 1x62A18 SER 77 HA 0.01 0.01 0.49 -0.75 4.49 4.25 1x62A18 SER 77 HB2 0.01 0.23 -0.36 -0.04 3.95 3.79 1x62A18 SER 77 HB3 0.01 0.04 -0.09 -0.04 3.93 3.85 1x62A18 SER 78 H 0.01 0.25 0.19 -0.55 8.46 8.36 1x62A18 SER 78 HA 0.01 0.17 0.63 -0.75 4.49 4.54 1x62A18 SER 78 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.81 1x62A18 SER 78 HB3 0.01 -0.06 0.05 -0.04 3.93 3.88 1x62A18 GLY 79 H 0.01 0.12 0.06 -0.55 8.43 8.08 1x62A18 GLY 79 HA2 0.01 0.05 0.17 -0.51 4.01 3.73 1x62A18 GLY 79 HA3 0.01 0.25 0.76 -0.51 4.01 4.53