============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 18 0.900 -8.695 0.938 1.908 -99.200 -91.000 PHE 20 1.000 -10.753 -4.247 3.315 -99.200 -91.000 HIS 23 0.900 -22.815 -6.415 6.602 -99.200 -91.000 PHE 24 1.000 -23.291 -13.805 4.520 -99.200 -91.000 PHE 25 1.000 -20.505 -6.831 0.077 -99.200 -91.000 PHE 30 1.000 -20.352 -4.863 -11.604 -99.200 -91.000 PHE 44 1.000 -17.313 -14.674 2.858 -99.200 -91.000 HIS 56 0.900 -14.607 -11.251 -5.776 -99.200 -91.000 HIS 58 0.900 -9.492 -15.111 -3.045 -99.200 -91.000 TYR 62 0.840 -4.784 -8.158 -5.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db6A4 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 2db6A4 GLY 1 HA3 0.00 -0.08 0.18 -0.51 4.01 3.60 2db6A4 SER 2 H 0.00 0.12 0.01 -0.55 8.46 8.04 2db6A4 SER 2 HA 0.00 0.22 0.94 -0.75 4.49 4.89 2db6A4 SER 2 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 2db6A4 SER 2 HB3 0.00 -0.03 0.17 -0.04 3.93 4.03 2db6A4 SER 3 H 0.00 0.28 0.02 -0.55 8.46 8.22 2db6A4 SER 3 HA 0.00 0.17 0.93 -0.75 4.49 4.84 2db6A4 SER 3 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2db6A4 SER 3 HB3 0.00 0.01 -0.09 -0.04 3.93 3.81 2db6A4 GLY 4 H 0.00 0.24 0.18 -0.55 8.43 8.31 2db6A4 GLY 4 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 2db6A4 GLY 4 HA3 0.00 0.15 0.72 -0.51 4.01 4.37 2db6A4 SER 5 H 0.00 0.25 0.15 -0.55 8.46 8.32 2db6A4 SER 5 HA 0.00 0.14 0.80 -0.75 4.49 4.67 2db6A4 SER 5 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2db6A4 SER 5 HB3 -0.00 0.06 0.02 -0.04 3.93 3.97 2db6A4 SER 6 H 0.00 0.24 0.18 -0.55 8.46 8.32 2db6A4 SER 6 HA 0.00 0.18 0.86 -0.75 4.49 4.77 2db6A4 SER 6 HB2 0.00 0.05 -0.11 -0.04 3.95 3.85 2db6A4 SER 6 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 2db6A4 GLY 7 H 0.00 0.10 0.03 -0.55 8.43 8.02 2db6A4 GLY 7 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 2db6A4 GLY 7 HA3 0.00 0.23 0.89 -0.51 4.01 4.62 2db6A4 GLU 8 H 0.00 0.15 0.13 -0.55 8.60 8.34 2db6A4 GLU 8 HA 0.00 0.25 0.98 -0.75 4.29 4.77 2db6A4 GLU 8 HB2 0.00 -0.09 0.12 -0.04 2.09 2.09 2db6A4 GLU 8 HB3 0.00 0.14 0.01 -0.04 1.99 2.09 2db6A4 GLU 8 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.25 2db6A4 GLU 8 HG3 0.00 0.07 0.01 -0.04 2.34 2.38 2db6A4 PRO 9 HA 0.00 0.04 0.41 -0.51 4.44 4.39 2db6A4 PRO 9 HB2 0.00 0.15 0.04 -0.04 2.28 2.44 2db6A4 PRO 9 HB3 0.00 -0.03 0.09 -0.04 2.02 2.05 2db6A4 PRO 9 HG2 0.00 0.05 0.00 -0.04 2.03 2.05 2db6A4 PRO 9 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2db6A4 PRO 9 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 2db6A4 PRO 9 HD3 0.00 0.17 0.11 -0.04 3.65 3.90 2db6A4 PRO 10 HA 0.01 0.04 0.44 -0.51 4.44 4.41 2db6A4 PRO 10 HB2 0.01 0.10 -0.05 -0.04 2.28 2.30 2db6A4 PRO 10 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2db6A4 PRO 10 HG2 0.01 0.05 0.00 -0.04 2.03 2.04 2db6A4 PRO 10 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2db6A4 PRO 10 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2db6A4 PRO 10 HD3 0.01 0.12 0.18 -0.04 3.65 3.91 2db6A4 LYS 11 H 0.01 0.07 0.15 -0.55 8.42 8.09 2db6A4 LYS 11 HA 0.00 0.13 0.55 -0.75 4.32 4.25 2db6A4 LYS 11 HB2 0.01 -0.05 0.14 -0.04 1.87 1.94 2db6A4 LYS 11 HB3 0.01 0.01 -0.06 -0.04 1.79 1.71 2db6A4 LYS 11 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2db6A4 LYS 11 HG3 0.00 0.06 -0.01 -0.04 1.46 1.48 2db6A4 LYS 11 HD2 0.00 0.05 -0.02 -0.04 1.69 1.69 2db6A4 LYS 11 HD3 0.01 -0.10 0.07 -0.04 1.68 1.62 2db6A4 LYS 11 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 2db6A4 LYS 11 HE3 0.01 -0.03 0.05 -0.04 2.99 2.97 2db6A4 LEU 12 H 0.00 0.23 0.12 -0.55 8.37 8.18 2db6A4 LEU 12 HA 0.01 0.08 0.92 -0.75 4.35 4.61 2db6A4 LEU 12 HB2 0.00 0.04 0.10 -0.04 1.64 1.73 2db6A4 LEU 12 HB3 0.00 0.06 -0.09 -0.04 1.64 1.57 2db6A4 LEU 12 HG 0.00 0.01 -0.09 -0.04 1.64 1.52 2db6A4 LEU 12 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2db6A4 LEU 12 HD23 0.01 0.04 -0.51 -0.04 0.89 0.38 2db6A4 VAL 13 H 0.01 0.12 0.07 -0.55 8.24 7.89 2db6A4 VAL 13 HA 0.01 0.06 0.41 -0.75 4.13 3.86 2db6A4 VAL 13 HB 0.02 -0.06 0.15 -0.04 2.12 2.19 2db6A4 VAL 13 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 2db6A4 VAL 13 HG23 0.01 0.00 0.01 -0.04 0.95 0.94 2db6A4 ASN 14 H 0.01 0.02 -0.03 -0.55 8.53 7.99 2db6A4 ASN 14 HA 0.00 -0.01 0.29 -0.75 4.76 4.29 2db6A4 ASN 14 HB2 -0.01 -0.17 -0.30 -0.04 2.88 2.37 2db6A4 ASN 14 HB3 0.02 0.17 0.04 -0.04 2.79 2.98 2db6A4 ASN 14 HD21 -0.04 -0.09 -1.01 -0.04 7.03 5.85 2db6A4 ASN 14 HD22 -0.01 0.05 -0.40 -0.04 7.74 7.34 2db6A4 ASP 15 H -0.02 -0.02 0.06 -0.55 8.40 7.87 2db6A4 ASP 15 HA -0.02 0.26 0.69 -0.75 4.63 4.80 2db6A4 ASP 15 HB2 -0.03 -0.11 0.16 -0.04 2.71 2.70 2db6A4 ASP 15 HB3 -0.03 0.03 -0.01 -0.04 2.70 2.65 2db6A4 LYS 16 H -0.06 -0.01 0.02 -0.55 8.42 7.81 2db6A4 LYS 16 HA -0.06 0.32 0.88 -0.75 4.32 4.70 2db6A4 LYS 16 HB2 -0.06 0.04 -0.07 -0.04 1.87 1.73 2db6A4 LYS 16 HB3 -0.10 -0.07 0.16 -0.04 1.79 1.73 2db6A4 LYS 16 HG2 -0.09 -0.05 -0.05 -0.04 1.46 1.22 2db6A4 LYS 16 HG3 -0.13 0.06 -0.33 -0.04 1.46 1.02 2db6A4 LYS 16 HD2 -0.07 0.11 0.02 -0.04 1.69 1.70 2db6A4 LYS 16 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 2db6A4 LYS 16 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 2db6A4 LYS 16 HE3 -0.07 -0.07 -0.05 -0.04 2.99 2.76 2db6A4 PRO 17 HA -0.06 0.04 0.26 -0.51 4.44 4.17 2db6A4 PRO 17 HB2 -0.03 0.20 -0.02 -0.04 2.28 2.40 2db6A4 PRO 17 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 2db6A4 PRO 17 HG2 -0.05 -0.00 0.04 -0.04 2.03 1.97 2db6A4 PRO 17 HG3 -0.02 0.05 -0.00 -0.04 2.03 2.02 2db6A4 PRO 17 HD2 -0.06 0.09 0.15 -0.04 3.68 3.83 2db6A4 PRO 17 HD3 -0.04 0.22 -0.19 -0.04 3.65 3.61 2db6A4 HIS 18 H -0.06 0.20 0.13 -0.55 8.41 8.14 2db6A4 HIS 18 HA -0.25 -0.12 0.37 -0.75 4.63 3.88 2db6A4 HIS 18 HB2 -0.15 0.22 0.17 -0.04 3.26 3.46 2db6A4 HIS 18 HB3 -0.68 -0.14 -0.03 -0.04 3.20 2.30 2db6A4 HIS 18 HD2 -0.00 -0.18 0.01 -0.04 6.97 6.75 2db6A4 HIS 18 HE1 0.05 0.03 -0.37 -0.04 7.75 7.42 2db6A4 LYS 19 H -0.30 -0.05 0.20 -0.55 8.42 7.72 2db6A4 LYS 19 HA -0.31 0.23 0.90 -0.75 4.32 4.39 2db6A4 LYS 19 HB2 -0.14 -0.17 0.23 -0.04 1.87 1.75 2db6A4 LYS 19 HB3 -0.10 0.07 0.05 -0.04 1.79 1.77 2db6A4 LYS 19 HG2 -0.14 0.26 -0.10 -0.04 1.46 1.44 2db6A4 LYS 19 HG3 -0.09 -0.04 0.02 -0.04 1.46 1.31 2db6A4 LYS 19 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.58 2db6A4 LYS 19 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2db6A4 LYS 19 HE2 -0.06 -0.01 0.07 -0.04 2.99 2.95 2db6A4 LYS 19 HE3 -0.08 0.12 -0.06 -0.04 2.99 2.92 2db6A4 PHE 20 H -0.33 0.24 0.05 -0.55 8.34 7.74 2db6A4 PHE 20 HA 0.02 0.31 0.48 -0.75 4.62 4.67 2db6A4 PHE 20 HB2 -0.01 0.02 -0.16 -0.04 3.15 2.96 2db6A4 PHE 20 HB3 0.00 -0.11 -0.28 -0.04 3.06 2.63 2db6A4 PHE 20 HD2 0.01 -0.00 -0.23 -0.04 7.28 7.02 2db6A4 PHE 20 HE2 -0.03 -0.01 -0.11 -0.04 7.38 7.18 2db6A4 PHE 20 HZ -0.04 0.25 -0.05 -0.04 7.32 7.44 2db6A4 LYS 21 H 0.15 0.21 0.21 -0.55 8.42 8.43 2db6A4 LYS 21 HA 0.06 0.06 0.62 -0.75 4.32 4.30 2db6A4 LYS 21 HB2 0.04 0.09 -0.30 -0.04 1.87 1.65 2db6A4 LYS 21 HB3 0.05 0.03 -0.06 -0.04 1.79 1.77 2db6A4 LYS 21 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 2db6A4 LYS 21 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.38 2db6A4 LYS 21 HD2 0.01 -0.05 0.10 -0.04 1.69 1.71 2db6A4 LYS 21 HD3 0.01 0.05 0.01 -0.04 1.68 1.72 2db6A4 LYS 21 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2db6A4 LYS 21 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2db6A4 ASP 22 H 0.02 0.13 0.12 -0.55 8.40 8.13 2db6A4 ASP 22 HA -0.00 0.15 0.52 -0.75 4.63 4.54 2db6A4 ASP 22 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 2db6A4 ASP 22 HB3 0.15 -0.00 0.14 -0.04 2.70 2.94 2db6A4 HIS 23 H -0.12 0.27 0.38 -0.55 8.41 8.40 2db6A4 HIS 23 HA -0.30 0.12 0.85 -0.75 4.63 4.55 2db6A4 HIS 23 HB2 -0.21 0.10 -0.16 -0.04 3.26 2.95 2db6A4 HIS 23 HB3 -0.53 -0.06 -0.04 -0.04 3.20 2.53 2db6A4 HIS 23 HD2 -0.16 0.13 -0.12 -0.04 6.97 6.78 2db6A4 HIS 23 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 2db6A4 PHE 24 H -0.10 0.15 0.09 -0.55 8.34 7.94 2db6A4 PHE 24 HA 0.13 0.20 0.70 -0.75 4.62 4.90 2db6A4 PHE 24 HB2 0.05 -0.06 0.14 -0.04 3.15 3.23 2db6A4 PHE 24 HB3 0.09 0.10 -0.08 -0.04 3.06 3.13 2db6A4 PHE 24 HD2 0.09 0.15 -0.02 -0.04 7.28 7.46 2db6A4 PHE 24 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 2db6A4 PHE 24 HZ -0.09 -0.03 -0.04 -0.04 7.32 7.12 2db6A4 PHE 25 H 0.43 0.38 0.19 -0.55 8.34 8.80 2db6A4 PHE 25 HA 0.08 -0.02 0.48 -0.75 4.62 4.41 2db6A4 PHE 25 HB2 0.06 0.06 0.19 -0.04 3.15 3.41 2db6A4 PHE 25 HB3 0.03 0.03 0.11 -0.04 3.06 3.19 2db6A4 PHE 25 HD2 0.02 0.21 0.12 -0.04 7.28 7.58 2db6A4 PHE 25 HE2 -0.07 -0.09 -0.12 -0.04 7.38 7.05 2db6A4 PHE 25 HZ -0.07 0.02 -0.51 -0.04 7.32 6.72 2db6A4 LYS 26 H 0.13 0.15 0.21 -0.55 8.42 8.36 2db6A4 LYS 26 HA 0.11 0.05 0.30 -0.75 4.32 4.02 2db6A4 LYS 26 HB2 0.08 -0.05 0.12 -0.04 1.87 1.98 2db6A4 LYS 26 HB3 0.07 0.00 0.00 -0.04 1.79 1.82 2db6A4 LYS 26 HG2 0.09 0.07 0.11 -0.04 1.46 1.69 2db6A4 LYS 26 HG3 0.06 -0.01 0.05 -0.04 1.46 1.52 2db6A4 LYS 26 HD2 0.05 -0.02 0.03 -0.04 1.69 1.71 2db6A4 LYS 26 HD3 0.07 0.02 0.04 -0.04 1.68 1.77 2db6A4 LYS 26 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 2db6A4 LYS 26 HE3 0.08 0.04 0.02 -0.04 2.99 3.09 2db6A4 LYS 27 H 0.15 0.01 -0.36 -0.55 8.42 7.66 2db6A4 LYS 27 HA 0.08 0.24 0.87 -0.75 4.32 4.75 2db6A4 LYS 27 HB2 0.08 -0.07 -0.08 -0.04 1.87 1.76 2db6A4 LYS 27 HB3 0.06 0.07 -0.04 -0.04 1.79 1.84 2db6A4 LYS 27 HG2 0.06 -0.10 -0.41 -0.04 1.46 0.97 2db6A4 LYS 27 HG3 0.05 -0.02 -0.09 -0.04 1.46 1.36 2db6A4 LYS 27 HD2 0.05 0.14 0.07 -0.04 1.69 1.92 2db6A4 LYS 27 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.59 2db6A4 LYS 27 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 2db6A4 LYS 27 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2db6A4 PRO 28 HA -0.03 0.17 0.46 -0.51 4.44 4.54 2db6A4 PRO 28 HB2 -0.04 -0.03 -0.02 -0.04 2.28 2.14 2db6A4 PRO 28 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 2db6A4 PRO 28 HG2 0.06 0.00 0.12 -0.04 2.03 2.17 2db6A4 PRO 28 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 2db6A4 PRO 28 HD2 0.06 0.07 0.17 -0.04 3.68 3.93 2db6A4 PRO 28 HD3 0.05 0.18 0.16 -0.04 3.65 4.00 2db6A4 LYS 29 H -0.17 0.21 0.28 -0.55 8.42 8.19 2db6A4 LYS 29 HA 0.09 0.18 0.63 -0.75 4.32 4.46 2db6A4 LYS 29 HB2 -0.39 -0.03 0.06 -0.04 1.87 1.47 2db6A4 LYS 29 HB3 -0.09 0.00 0.07 -0.04 1.79 1.73 2db6A4 LYS 29 HG2 0.03 0.07 -0.17 -0.04 1.46 1.35 2db6A4 LYS 29 HG3 0.04 0.00 0.00 -0.04 1.46 1.46 2db6A4 LYS 29 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 2db6A4 LYS 29 HD3 0.05 0.01 -0.04 -0.04 1.68 1.67 2db6A4 LYS 29 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 2db6A4 LYS 29 HE3 0.11 0.02 -0.01 -0.04 2.99 3.06 2db6A4 PHE 30 H 0.19 0.22 0.12 -0.55 8.34 8.31 2db6A4 PHE 30 HA -0.10 0.03 0.69 -0.75 4.62 4.49 2db6A4 PHE 30 HB2 -0.05 0.02 0.11 -0.04 3.15 3.18 2db6A4 PHE 30 HB3 -0.05 0.11 -0.10 -0.04 3.06 2.97 2db6A4 PHE 30 HD2 -0.03 0.02 -0.19 -0.04 7.28 7.04 2db6A4 PHE 30 HE2 -0.01 0.06 -0.04 -0.04 7.38 7.35 2db6A4 PHE 30 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2db6A4 CYS 31 H -0.15 0.18 -0.04 -0.55 8.50 7.95 2db6A4 CYS 31 HA -0.15 0.41 0.38 -0.75 4.58 4.47 2db6A4 CYS 31 HB2 -0.06 -0.24 0.22 -0.04 2.97 2.85 2db6A4 CYS 31 HB3 -0.05 -0.29 0.27 -0.04 2.97 2.85 2db6A4 ASP 32 H -0.05 0.17 0.35 -0.55 8.40 8.33 2db6A4 ASP 32 HA 0.01 0.29 0.88 -0.75 4.63 5.05 2db6A4 ASP 32 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 2db6A4 ASP 32 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 2db6A4 VAL 33 H -0.00 -0.19 0.16 -0.55 8.24 7.65 2db6A4 VAL 33 HA 0.01 0.31 0.85 -0.75 4.13 4.55 2db6A4 VAL 33 HB 0.11 -0.22 0.23 -0.04 2.12 2.20 2db6A4 VAL 33 HG13 0.08 0.02 -0.05 -0.04 0.97 0.98 2db6A4 VAL 33 HG23 0.05 0.06 -0.03 -0.04 0.95 0.99 2db6A4 CYS 34 H 0.05 -0.11 0.15 -0.55 8.50 8.04 2db6A4 CYS 34 HA 0.01 0.24 0.56 -0.75 4.58 4.64 2db6A4 CYS 34 HB2 0.06 0.11 0.03 -0.04 2.97 3.13 2db6A4 CYS 34 HB3 0.11 -0.05 0.10 -0.04 2.97 3.09 2db6A4 ALA 35 H 0.02 -0.21 -0.23 -0.55 8.40 7.44 2db6A4 ALA 35 HA 0.08 0.25 0.09 -0.75 4.34 4.01 2db6A4 ALA 35 HB3 0.06 0.08 -0.04 -0.04 1.41 1.46 2db6A4 ARG 36 H -0.01 -0.09 -0.04 -0.55 8.46 7.77 2db6A4 ARG 36 HA -0.08 0.25 0.91 -0.75 4.34 4.67 2db6A4 ARG 36 HB2 0.09 -0.16 -0.01 -0.04 1.90 1.78 2db6A4 ARG 36 HB3 -0.01 0.10 -0.07 -0.04 1.80 1.78 2db6A4 ARG 36 HG2 0.02 0.16 -0.59 -0.04 1.67 1.22 2db6A4 ARG 36 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.46 2db6A4 ARG 36 HD2 -0.02 0.00 0.03 -0.04 3.22 3.19 2db6A4 ARG 36 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 2db6A4 MET 37 H -0.57 0.20 0.07 -0.55 8.47 7.62 2db6A4 MET 37 HA -0.90 0.18 0.33 -0.75 4.52 3.38 2db6A4 MET 37 HB2 -1.00 0.01 0.08 -0.04 2.15 1.20 2db6A4 MET 37 HB3 -0.32 -0.04 0.05 -0.04 2.03 1.68 2db6A4 MET 37 HG2 -0.21 -0.04 -0.27 -0.04 2.63 2.07 2db6A4 MET 37 HG3 -0.47 0.13 -0.30 -0.04 2.56 1.88 2db6A4 MET 37 HE3 -0.03 -0.02 -0.01 -0.04 2.10 2.00 2db6A4 ILE 38 H -0.34 0.72 0.30 -0.55 8.25 8.38 2db6A4 ILE 38 HA -0.00 0.00 0.50 -0.75 4.18 3.93 2db6A4 ILE 38 HB -0.38 0.02 0.20 -0.04 1.89 1.70 2db6A4 ILE 38 HG12 -1.11 -0.12 -0.06 -0.04 1.49 0.16 2db6A4 ILE 38 HG13 -0.51 0.10 0.06 -0.04 1.21 0.82 2db6A4 ILE 38 HG23 -0.18 -0.03 -0.22 -0.04 0.93 0.46 2db6A4 ILE 38 HD13 -0.57 -0.01 -0.26 -0.04 0.88 -0.01 2db6A4 VAL 39 H 0.02 0.35 0.16 -0.55 8.24 8.22 2db6A4 VAL 39 HA 0.02 0.21 0.89 -0.75 4.13 4.50 2db6A4 VAL 39 HB -0.04 0.01 -0.13 -0.04 2.12 1.92 2db6A4 VAL 39 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.98 2db6A4 VAL 39 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 2db6A4 LEU 40 H 0.10 0.14 -0.25 -0.55 8.37 7.81 2db6A4 LEU 40 HA 0.07 0.24 0.80 -0.75 4.35 4.69 2db6A4 LEU 40 HB2 0.16 0.07 -0.00 -0.04 1.64 1.83 2db6A4 LEU 40 HB3 0.16 -0.01 0.10 -0.04 1.64 1.85 2db6A4 LEU 40 HG 0.05 -0.01 -0.10 -0.04 1.64 1.53 2db6A4 LEU 40 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 2db6A4 LEU 40 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 2db6A4 ASN 41 H 0.11 0.14 0.10 -0.55 8.53 8.34 2db6A4 ASN 41 HA 0.06 0.02 0.35 -0.75 4.76 4.44 2db6A4 ASN 41 HB2 0.14 0.01 0.15 -0.04 2.88 3.14 2db6A4 ASN 41 HB3 0.05 0.06 0.06 -0.04 2.79 2.92 2db6A4 ASN 41 HD21 0.15 -0.03 0.10 -0.04 7.03 7.21 2db6A4 ASN 41 HD22 0.08 0.04 0.07 -0.04 7.74 7.89 2db6A4 ASN 42 H 0.05 0.09 0.20 -0.55 8.53 8.32 2db6A4 ASN 42 HA 0.02 0.03 0.33 -0.75 4.76 4.38 2db6A4 ASN 42 HB2 -0.02 0.15 -0.16 -0.04 2.88 2.80 2db6A4 ASN 42 HB3 -0.33 0.01 0.16 -0.04 2.79 2.60 2db6A4 ASN 42 HD21 -0.22 0.02 -0.09 -0.04 7.03 6.70 2db6A4 ASN 42 HD22 -0.14 0.00 -0.04 -0.04 7.74 7.52 2db6A4 LYS 43 H 0.12 0.39 -0.02 -0.55 8.42 8.37 2db6A4 LYS 43 HA 0.14 -0.15 0.17 -0.75 4.32 3.72 2db6A4 LYS 43 HB2 0.22 0.09 -0.31 -0.04 1.87 1.84 2db6A4 LYS 43 HB3 0.25 -0.08 0.20 -0.04 1.79 2.12 2db6A4 LYS 43 HG2 0.05 0.16 0.10 -0.04 1.46 1.73 2db6A4 LYS 43 HG3 0.08 -0.10 0.05 -0.04 1.46 1.45 2db6A4 LYS 43 HD2 0.14 0.40 -0.31 -0.04 1.69 1.88 2db6A4 LYS 43 HD3 0.07 -0.10 -0.20 -0.04 1.68 1.40 2db6A4 LYS 43 HE2 0.06 -0.09 -0.06 -0.04 2.99 2.86 2db6A4 LYS 43 HE3 0.08 -0.02 -0.18 -0.04 2.99 2.83 2db6A4 PHE 44 H 0.38 0.14 -0.93 -0.55 8.34 7.38 2db6A4 PHE 44 HA 0.30 0.09 0.51 -0.75 4.62 4.76 2db6A4 PHE 44 HB2 0.41 0.12 0.04 -0.04 3.15 3.68 2db6A4 PHE 44 HB3 0.17 -0.11 0.03 -0.04 3.06 3.11 2db6A4 PHE 44 HD2 -0.06 -0.03 -0.04 -0.04 7.28 7.11 2db6A4 PHE 44 HE2 -0.07 -0.05 -0.02 -0.04 7.38 7.20 2db6A4 PHE 44 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.19 2db6A4 GLY 45 H -0.02 0.34 0.24 -0.55 8.43 8.45 2db6A4 GLY 45 HA2 -0.45 -0.02 0.58 -0.51 4.01 3.62 2db6A4 GLY 45 HA3 -0.06 -0.01 0.29 -0.51 4.01 3.72 2db6A4 LEU 46 H -0.09 0.34 0.22 -0.55 8.37 8.29 2db6A4 LEU 46 HA -0.03 0.19 0.91 -0.75 4.35 4.68 2db6A4 LEU 46 HB2 -0.32 0.12 0.03 -0.04 1.64 1.43 2db6A4 LEU 46 HB3 -0.17 -0.04 -0.12 -0.04 1.64 1.27 2db6A4 LEU 46 HG -0.27 -0.09 -0.47 -0.04 1.64 0.77 2db6A4 LEU 46 HD13 -0.28 0.02 -0.17 -0.04 0.93 0.47 2db6A4 LEU 46 HD23 -0.03 0.03 -0.17 -0.04 0.89 0.68 2db6A4 ARG 47 H 0.10 0.34 0.24 -0.55 8.46 8.58 2db6A4 ARG 47 HA 0.26 0.46 1.05 -0.75 4.34 5.36 2db6A4 ARG 47 HB2 -0.05 -0.04 -0.09 -0.04 1.90 1.68 2db6A4 ARG 47 HB3 -0.10 0.05 0.14 -0.04 1.80 1.85 2db6A4 ARG 47 HG2 0.02 0.28 -0.20 -0.04 1.67 1.74 2db6A4 ARG 47 HG3 0.14 -0.02 -0.18 -0.04 1.67 1.58 2db6A4 ARG 47 HD2 -0.37 -0.05 -0.09 -0.04 3.22 2.66 2db6A4 ARG 47 HD3 -0.29 0.02 -0.06 -0.04 3.22 2.85 2db6A4 CYS 48 H 0.25 0.31 0.15 -0.55 8.50 8.66 2db6A4 CYS 48 HA 0.05 0.26 0.20 -0.75 4.58 4.33 2db6A4 CYS 48 HB2 0.24 0.08 0.11 -0.04 2.97 3.36 2db6A4 CYS 48 HB3 0.09 -0.27 0.08 -0.04 2.97 2.83 2db6A4 LYS 49 H -0.05 -0.02 0.31 -0.55 8.42 8.11 2db6A4 LYS 49 HA -0.00 0.27 0.92 -0.75 4.32 4.75 2db6A4 LYS 49 HB2 -0.05 -0.05 0.13 -0.04 1.87 1.86 2db6A4 LYS 49 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 2db6A4 LYS 49 HG2 0.00 0.07 -0.15 -0.04 1.46 1.35 2db6A4 LYS 49 HG3 -0.03 0.19 -0.13 -0.04 1.46 1.45 2db6A4 LYS 49 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2db6A4 LYS 49 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2db6A4 LYS 49 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2db6A4 LYS 49 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2db6A4 ASN 50 H -0.02 -0.22 0.18 -0.55 8.53 7.92 2db6A4 ASN 50 HA -0.01 0.35 0.85 -0.75 4.76 5.19 2db6A4 ASN 50 HB2 -0.04 -0.15 0.07 -0.04 2.88 2.72 2db6A4 ASN 50 HB3 -0.03 0.08 -0.11 -0.04 2.79 2.69 2db6A4 ASN 50 HD21 -0.11 -0.11 0.02 -0.04 7.03 6.79 2db6A4 ASN 50 HD22 -0.08 0.11 -0.03 -0.04 7.74 7.69 2db6A4 CYS 51 H 0.04 -0.09 0.08 -0.55 8.50 7.99 2db6A4 CYS 51 HA 0.04 0.30 0.74 -0.75 4.58 4.90 2db6A4 CYS 51 HB2 0.08 0.13 0.02 -0.04 2.97 3.16 2db6A4 CYS 51 HB3 0.08 -0.04 -0.14 -0.04 2.97 2.83 2db6A4 LYS 52 H 0.05 -0.12 -0.43 -0.55 8.42 7.37 2db6A4 LYS 52 HA 0.07 0.16 0.09 -0.75 4.32 3.89 2db6A4 LYS 52 HB2 0.03 0.09 -0.40 -0.04 1.87 1.55 2db6A4 LYS 52 HB3 0.04 -0.01 0.10 -0.04 1.79 1.88 2db6A4 LYS 52 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.30 2db6A4 LYS 52 HG3 0.01 0.19 -0.15 -0.04 1.46 1.46 2db6A4 LYS 52 HD2 0.01 -0.17 -0.68 -0.04 1.69 0.82 2db6A4 LYS 52 HD3 0.01 0.03 -0.36 -0.04 1.68 1.33 2db6A4 LYS 52 HE2 -0.00 0.08 -0.09 -0.04 2.99 2.95 2db6A4 LYS 52 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 2db6A4 THR 53 H 0.14 -0.15 -0.16 -0.55 8.28 7.57 2db6A4 THR 53 HA 0.06 0.25 0.66 -0.75 4.39 4.61 2db6A4 THR 53 HB 0.09 0.01 -0.06 -0.04 4.32 4.32 2db6A4 THR 53 HG23 0.17 -0.04 -0.12 -0.04 1.22 1.18 2db6A4 ASN 54 H -0.01 0.20 0.16 -0.55 8.53 8.34 2db6A4 ASN 54 HA -0.02 0.34 0.93 -0.75 4.76 5.25 2db6A4 ASN 54 HB2 -0.41 -0.09 -0.20 -0.04 2.88 2.14 2db6A4 ASN 54 HB3 -0.38 0.08 -0.02 -0.04 2.79 2.42 2db6A4 ASN 54 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.95 2db6A4 ASN 54 HD22 -0.01 0.05 0.06 -0.04 7.74 7.80 2db6A4 ILE 55 H -0.18 0.58 0.30 -0.55 8.25 8.40 2db6A4 ILE 55 HA -0.24 -0.09 0.73 -0.75 4.18 3.83 2db6A4 ILE 55 HB -0.21 -0.09 -0.10 -0.04 1.89 1.45 2db6A4 ILE 55 HG12 -0.39 0.12 -0.18 -0.04 1.49 1.00 2db6A4 ILE 55 HG13 -0.47 0.01 -0.18 -0.04 1.21 0.53 2db6A4 ILE 55 HG23 -0.13 -0.06 -0.25 -0.04 0.93 0.45 2db6A4 ILE 55 HD13 -0.89 0.03 -0.26 -0.04 0.88 -0.28 2db6A4 HIS 56 H -0.17 0.04 0.20 -0.55 8.41 7.94 2db6A4 HIS 56 HA -0.20 0.23 0.51 -0.75 4.63 4.41 2db6A4 HIS 56 HB2 -0.03 -0.08 0.20 -0.04 3.26 3.31 2db6A4 HIS 56 HB3 -0.05 0.00 0.17 -0.04 3.20 3.29 2db6A4 HIS 56 HD2 -0.08 0.11 0.06 -0.04 6.97 7.02 2db6A4 HIS 56 HE1 -0.09 0.14 -0.09 -0.04 7.75 7.67 2db6A4 GLU 57 H -0.18 0.26 0.17 -0.55 8.60 8.31 2db6A4 GLU 57 HA -0.28 0.16 0.32 -0.75 4.29 3.73 2db6A4 GLU 57 HB2 -0.29 0.06 0.10 -0.04 2.09 1.92 2db6A4 GLU 57 HB3 -0.65 0.01 0.01 -0.04 1.99 1.31 2db6A4 GLU 57 HG2 -0.19 0.00 0.12 -0.04 2.34 2.23 2db6A4 GLU 57 HG3 -0.12 0.04 0.02 -0.04 2.34 2.24 2db6A4 HIS 58 H -0.18 -0.15 -0.71 -0.55 8.41 6.83 2db6A4 HIS 58 HA -0.15 0.29 0.91 -0.75 4.63 4.92 2db6A4 HIS 58 HB2 -0.02 -0.01 -0.05 -0.04 3.26 3.14 2db6A4 HIS 58 HB3 -0.06 0.08 0.06 -0.04 3.20 3.24 2db6A4 HIS 58 HD2 -0.03 0.08 -0.08 -0.04 6.97 6.89 2db6A4 HIS 58 HE1 -0.04 0.04 -0.02 -0.04 7.75 7.69 2db6A4 CYS 59 H -0.01 -0.01 -0.14 -0.55 8.50 7.79 2db6A4 CYS 59 HA 0.14 0.17 0.45 -0.75 4.58 4.59 2db6A4 CYS 59 HB2 -0.05 -0.06 0.21 -0.04 2.97 3.03 2db6A4 CYS 59 HB3 0.03 -0.01 0.25 -0.04 2.97 3.21 2db6A4 GLN 60 H -0.27 0.08 -0.96 -0.55 8.47 6.77 2db6A4 GLN 60 HA -0.30 0.16 0.59 -0.75 4.36 4.06 2db6A4 GLN 60 HB2 -0.51 0.06 -0.12 -0.04 2.15 1.53 2db6A4 GLN 60 HB3 -0.48 0.08 -0.16 -0.04 2.02 1.42 2db6A4 GLN 60 HG2 -0.21 0.06 -0.17 -0.04 2.40 2.03 2db6A4 GLN 60 HG3 -0.12 0.01 -0.46 -0.04 2.39 1.78 2db6A4 GLN 60 HE21 -0.11 0.16 0.01 -0.04 6.97 7.00 2db6A4 GLN 60 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 2db6A4 SER 61 H -0.38 0.22 -0.17 -0.55 8.46 7.59 2db6A4 SER 61 HA -0.12 0.09 0.31 -0.75 4.49 4.01 2db6A4 SER 61 HB2 -0.15 0.03 0.08 -0.04 3.95 3.87 2db6A4 SER 61 HB3 -0.21 0.01 0.14 -0.04 3.93 3.83 2db6A4 TYR 62 H -0.51 0.01 -0.91 -0.55 8.29 6.33 2db6A4 TYR 62 HA 0.02 0.20 0.68 -0.75 4.56 4.71 2db6A4 TYR 62 HB2 -0.00 0.04 -0.10 -0.04 3.06 2.95 2db6A4 TYR 62 HB3 0.01 0.04 0.04 -0.04 2.98 3.03 2db6A4 TYR 62 HD2 0.00 0.05 -0.10 -0.04 7.15 7.06 2db6A4 TYR 62 HE2 0.01 -0.06 -0.08 -0.04 6.85 6.67 2db6A4 VAL 63 H 0.01 0.20 -0.25 -0.55 8.24 7.66 2db6A4 VAL 63 HA 0.13 0.17 0.84 -0.75 4.13 4.52 2db6A4 VAL 63 HB -0.08 -0.03 0.14 -0.04 2.12 2.12 2db6A4 VAL 63 HG13 0.04 0.03 -0.15 -0.04 0.97 0.85 2db6A4 VAL 63 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 2db6A4 GLU 64 H 0.09 0.19 -0.27 -0.55 8.60 8.07 2db6A4 GLU 64 HA 0.33 0.11 0.54 -0.75 4.29 4.52 2db6A4 GLU 64 HB2 0.10 0.00 0.00 -0.04 2.09 2.16 2db6A4 GLU 64 HB3 0.06 0.00 -0.15 -0.04 1.99 1.86 2db6A4 GLU 64 HG2 0.03 0.17 -0.03 -0.04 2.34 2.47 2db6A4 GLU 64 HG3 0.07 -0.01 -0.23 -0.04 2.34 2.13 2db6A4 MET 65 H 0.12 0.09 -0.31 -0.55 8.47 7.82 2db6A4 MET 65 HA 0.06 0.24 0.73 -0.75 4.52 4.79 2db6A4 MET 65 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 2db6A4 MET 65 HB3 0.05 0.06 -0.15 -0.04 2.03 1.95 2db6A4 MET 65 HG2 0.06 0.02 -0.07 -0.04 2.63 2.60 2db6A4 MET 65 HG3 0.06 0.00 -0.12 -0.04 2.56 2.47 2db6A4 MET 65 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 2db6A4 GLN 66 H 0.23 0.20 -0.33 -0.55 8.47 8.02 2db6A4 GLN 66 HA 0.10 0.16 0.80 -0.75 4.36 4.67 2db6A4 GLN 66 HB2 0.18 -0.00 0.05 -0.04 2.15 2.34 2db6A4 GLN 66 HB3 0.42 0.01 -0.03 -0.04 2.02 2.38 2db6A4 GLN 66 HG2 0.16 0.02 -0.01 -0.04 2.40 2.53 2db6A4 GLN 66 HG3 0.14 -0.03 0.06 -0.04 2.39 2.52 2db6A4 GLN 66 HE21 0.10 0.03 0.07 -0.04 6.97 7.13 2db6A4 GLN 66 HE22 0.08 0.01 0.03 -0.04 7.69 7.77 2db6A4 ARG 67 H 0.05 0.14 0.11 -0.55 8.46 8.20 2db6A4 ARG 67 HA -0.09 0.05 0.42 -0.75 4.34 3.97 2db6A4 ARG 67 HB2 0.01 0.02 0.16 -0.04 1.90 2.04 2db6A4 ARG 67 HB3 -0.03 0.08 0.00 -0.04 1.80 1.82 2db6A4 ARG 67 HG2 -0.02 -0.29 0.09 -0.04 1.67 1.41 2db6A4 ARG 67 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 2db6A4 ARG 67 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 2db6A4 ARG 67 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23 2db6A4 CYS 68 H -0.31 0.49 0.31 -0.55 8.50 8.44 2db6A4 CYS 68 HA -0.34 0.02 0.53 -0.75 4.58 4.04 2db6A4 CYS 68 HB2 -0.87 0.04 0.07 -0.04 2.97 2.17 2db6A4 CYS 68 HB3 -0.27 0.05 0.11 -0.04 2.97 2.82 2db6A4 SER 69 H 0.06 0.17 0.08 -0.55 8.46 8.21 2db6A4 SER 69 HA -0.01 0.20 0.89 -0.75 4.49 4.81 2db6A4 SER 69 HB2 0.00 0.02 -0.12 -0.04 3.95 3.81 2db6A4 SER 69 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 2db6A4 GLY 70 H -0.00 0.17 -0.12 -0.55 8.43 7.93 2db6A4 GLY 70 HA2 0.02 0.23 0.85 -0.51 4.01 4.60 2db6A4 GLY 70 HA3 0.03 -0.01 0.19 -0.51 4.01 3.70 2db6A4 PRO 71 HA 0.00 0.03 0.43 -0.51 4.44 4.40 2db6A4 PRO 71 HB2 0.00 0.02 0.15 -0.04 2.28 2.41 2db6A4 PRO 71 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2db6A4 PRO 71 HG2 0.01 0.14 0.17 -0.04 2.03 2.31 2db6A4 PRO 71 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 2db6A4 PRO 71 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 2db6A4 PRO 71 HD3 0.02 0.11 0.19 -0.04 3.65 3.92 2db6A4 SER 72 H -0.00 0.36 0.30 -0.55 8.46 8.57 2db6A4 SER 72 HA -0.01 0.07 0.61 -0.75 4.49 4.40 2db6A4 SER 72 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.87 2db6A4 SER 72 HB3 -0.01 0.12 -0.28 -0.04 3.93 3.71 2db6A4 SER 73 H -0.01 0.16 0.11 -0.55 8.46 8.17 2db6A4 SER 73 HA -0.01 0.08 0.63 -0.75 4.49 4.44 2db6A4 SER 73 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2db6A4 SER 73 HB3 -0.01 0.01 0.14 -0.04 3.93 4.04 2db6A4 GLY 74 H -0.01 0.21 0.13 -0.55 8.43 8.22 2db6A4 GLY 74 HA2 -0.01 0.26 0.74 -0.51 4.01 4.48 2db6A4 GLY 74 HA3 -0.01 0.07 0.15 -0.51 4.01 3.71