============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -19.238 11.458 6.139 -99.200 -91.000 PHE 19 1.000 -24.045 3.730 -2.367 -99.200 -91.000 TYR 24 0.840 -21.780 0.679 -9.822 -99.200 -91.000 HIS 27 0.900 -15.587 5.262 -8.106 -99.200 -91.000 HIS 28 0.900 -21.270 7.880 -1.508 -99.200 -91.000 TYR 31 0.840 -13.594 8.309 -7.152 -99.200 -91.000 HIS 33 0.900 -19.193 10.338 2.454 -99.200 -91.000 HIS 35 0.900 -10.430 12.615 6.760 -99.200 -91.000 PHE 39 1.000 0.921 14.078 -2.033 -99.200 -91.000 PHE 50 1.000 0.655 5.462 -0.981 -99.200 -91.000 PHE 52 1.000 3.296 11.977 7.352 -99.200 -91.000 HIS 55 0.900 3.608 6.534 5.582 -99.200 -91.000 HIS 59 0.900 2.777 4.118 -4.924 -99.200 -91.000 HIS 63 0.900 3.769 4.373 -9.831 -99.200 -91.000 TYR 69 0.840 24.909 -4.408 -16.193 -99.200 -91.000 PHE 73 1.000 15.815 -10.429 -3.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA16 GLY 1 HA2 0.00 -0.03 0.13 -0.51 4.01 3.61 2dlkA16 GLY 1 HA3 0.00 -0.06 0.15 -0.51 4.01 3.59 2dlkA16 SER 2 H 0.01 0.16 0.06 -0.55 8.46 8.14 2dlkA16 SER 2 HA 0.01 0.12 0.72 -0.75 4.49 4.59 2dlkA16 SER 2 HB2 0.01 0.06 0.01 -0.04 3.95 3.98 2dlkA16 SER 2 HB3 0.01 0.04 -0.24 -0.04 3.93 3.70 2dlkA16 SER 3 H 0.01 0.18 0.11 -0.55 8.46 8.22 2dlkA16 SER 3 HA 0.01 0.13 0.84 -0.75 4.49 4.71 2dlkA16 SER 3 HB2 0.01 0.02 -0.01 -0.04 3.95 3.93 2dlkA16 SER 3 HB3 0.02 0.05 0.01 -0.04 3.93 3.96 2dlkA16 GLY 4 H 0.01 0.06 0.13 -0.55 8.43 8.09 2dlkA16 GLY 4 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 2dlkA16 GLY 4 HA3 0.02 0.22 0.64 -0.51 4.01 4.39 2dlkA16 SER 5 H 0.01 0.02 0.06 -0.55 8.46 8.00 2dlkA16 SER 5 HA 0.01 0.10 0.29 -0.75 4.49 4.14 2dlkA16 SER 5 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2dlkA16 SER 5 HB3 0.00 -0.06 0.12 -0.04 3.93 3.95 2dlkA16 SER 6 H 0.01 0.04 -0.26 -0.55 8.46 7.70 2dlkA16 SER 6 HA 0.01 0.17 0.74 -0.75 4.49 4.65 2dlkA16 SER 6 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 2dlkA16 SER 6 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.89 2dlkA16 GLY 7 H 0.02 0.21 -0.04 -0.55 8.43 8.07 2dlkA16 GLY 7 HA2 0.05 0.05 0.24 -0.51 4.01 3.84 2dlkA16 GLY 7 HA3 0.03 0.14 0.70 -0.51 4.01 4.38 2dlkA16 MET 8 H 0.12 0.67 0.13 -0.55 8.47 8.84 2dlkA16 MET 8 HA 0.07 0.28 0.96 -0.75 4.52 5.07 2dlkA16 MET 8 HB2 0.10 -0.02 0.14 -0.04 2.15 2.33 2dlkA16 MET 8 HB3 0.07 0.07 0.03 -0.04 2.03 2.16 2dlkA16 MET 8 HG2 0.05 -0.07 -0.34 -0.04 2.63 2.23 2dlkA16 MET 8 HG3 0.04 -0.16 -0.07 -0.04 2.56 2.33 2dlkA16 MET 8 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 2dlkA16 PRO 9 HA 0.14 0.06 0.47 -0.51 4.44 4.61 2dlkA16 PRO 9 HB2 0.08 0.12 -0.13 -0.04 2.28 2.31 2dlkA16 PRO 9 HB3 0.06 -0.02 -0.02 -0.04 2.02 2.00 2dlkA16 PRO 9 HG2 0.06 0.04 -0.02 -0.04 2.03 2.07 2dlkA16 PRO 9 HG3 0.05 0.01 -0.03 -0.04 2.03 2.01 2dlkA16 PRO 9 HD2 0.06 0.12 0.22 -0.04 3.68 4.04 2dlkA16 PRO 9 HD3 0.06 0.19 -0.06 -0.04 3.65 3.80 2dlkA16 CYS 10 H 0.20 0.44 0.27 -0.55 8.50 8.86 2dlkA16 CYS 10 HA 0.21 0.03 0.57 -0.75 4.58 4.63 2dlkA16 CYS 10 HB2 0.42 0.15 0.18 -0.04 2.97 3.68 2dlkA16 CYS 10 HB3 0.27 -0.13 0.13 -0.04 2.97 3.20 2dlkA16 ASP 11 H 0.14 0.12 0.19 -0.55 8.40 8.30 2dlkA16 ASP 11 HA 0.06 0.11 0.40 -0.75 4.63 4.45 2dlkA16 ASP 11 HB2 0.08 -0.04 0.11 -0.04 2.71 2.83 2dlkA16 ASP 11 HB3 0.04 0.01 0.01 -0.04 2.70 2.72 2dlkA16 PHE 12 H 0.20 -0.04 -0.10 -0.55 8.34 7.85 2dlkA16 PHE 12 HA -0.13 0.09 0.38 -0.75 4.62 4.22 2dlkA16 PHE 12 HB2 -0.46 -0.02 0.11 -0.04 3.15 2.74 2dlkA16 PHE 12 HB3 -0.30 -0.09 0.01 -0.04 3.06 2.64 2dlkA16 PHE 12 HD2 -0.26 -0.06 -0.04 -0.04 7.28 6.88 2dlkA16 PHE 12 HE2 -0.09 -0.01 0.01 -0.04 7.38 7.24 2dlkA16 PHE 12 HZ -0.05 -0.02 0.02 -0.04 7.32 7.23 2dlkA16 PRO 13 HA -0.08 0.08 0.46 -0.51 4.44 4.39 2dlkA16 PRO 13 HB2 -0.18 0.02 -0.00 -0.04 2.28 2.08 2dlkA16 PRO 13 HB3 -0.16 0.06 0.13 -0.04 2.02 2.01 2dlkA16 PRO 13 HG2 -0.66 0.02 0.11 -0.04 2.03 1.45 2dlkA16 PRO 13 HG3 -0.37 0.05 0.09 -0.04 2.03 1.76 2dlkA16 PRO 13 HD2 -1.66 0.05 0.23 -0.04 3.68 2.27 2dlkA16 PRO 13 HD3 -0.40 0.21 0.22 -0.04 3.65 3.64 2dlkA16 GLY 14 H -0.01 0.16 0.11 -0.55 8.43 8.14 2dlkA16 GLY 14 HA2 0.03 0.02 0.36 -0.51 4.01 3.91 2dlkA16 GLY 14 HA3 0.05 0.14 0.48 -0.51 4.01 4.16 2dlkA16 CYS 15 H 0.21 0.49 -0.86 -0.55 8.50 7.79 2dlkA16 CYS 15 HA 0.21 0.04 0.25 -0.75 4.58 4.33 2dlkA16 CYS 15 HB2 0.43 0.03 -0.03 -0.04 2.97 3.36 2dlkA16 CYS 15 HB3 0.31 0.12 -0.05 -0.04 2.97 3.31 2dlkA16 GLY 16 H 0.12 0.17 -0.34 -0.55 8.43 7.84 2dlkA16 GLY 16 HA2 0.07 0.00 0.24 -0.51 4.01 3.81 2dlkA16 GLY 16 HA3 0.05 0.07 0.28 -0.51 4.01 3.90 2dlkA16 ARG 17 H 0.15 0.08 -0.10 -0.55 8.46 8.02 2dlkA16 ARG 17 HA -0.10 0.22 0.97 -0.75 4.34 4.67 2dlkA16 ARG 17 HB2 0.18 -0.09 -0.01 -0.04 1.90 1.94 2dlkA16 ARG 17 HB3 -0.27 0.01 -0.08 -0.04 1.80 1.41 2dlkA16 ARG 17 HG2 -0.09 0.09 -0.03 -0.04 1.67 1.60 2dlkA16 ARG 17 HG3 0.07 0.10 -0.20 -0.04 1.67 1.60 2dlkA16 ARG 17 HD2 -0.18 -0.05 -0.05 -0.04 3.22 2.90 2dlkA16 ARG 17 HD3 -0.28 -0.02 -0.03 -0.04 3.22 2.86 2dlkA16 ILE 18 H -0.28 0.24 0.15 -0.55 8.25 7.82 2dlkA16 ILE 18 HA 0.13 0.24 0.86 -0.75 4.18 4.67 2dlkA16 ILE 18 HB -0.09 0.02 -0.02 -0.04 1.89 1.76 2dlkA16 ILE 18 HG12 0.04 -0.01 -0.21 -0.04 1.49 1.28 2dlkA16 ILE 18 HG13 -0.01 -0.05 -0.43 -0.04 1.21 0.68 2dlkA16 ILE 18 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 2dlkA16 ILE 18 HD13 -0.00 0.02 -0.11 -0.04 0.88 0.74 2dlkA16 PHE 19 H 0.32 0.38 0.05 -0.55 8.34 8.54 2dlkA16 PHE 19 HA -0.01 0.17 0.92 -0.75 4.62 4.95 2dlkA16 PHE 19 HB2 0.03 0.14 0.18 -0.04 3.15 3.46 2dlkA16 PHE 19 HB3 0.03 -0.07 0.07 -0.04 3.06 3.05 2dlkA16 PHE 19 HD2 0.03 0.08 -0.10 -0.04 7.28 7.25 2dlkA16 PHE 19 HE2 -0.09 0.05 -0.16 -0.04 7.38 7.14 2dlkA16 PHE 19 HZ -0.90 0.01 -0.09 -0.04 7.32 6.30 2dlkA16 SER 20 H 0.03 0.25 0.11 -0.55 8.46 8.31 2dlkA16 SER 20 HA 0.02 0.07 0.31 -0.75 4.49 4.14 2dlkA16 SER 20 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 2dlkA16 SER 20 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 2dlkA16 ASN 21 H 0.10 0.01 -0.73 -0.55 8.53 7.36 2dlkA16 ASN 21 HA 0.01 0.23 0.93 -0.75 4.76 5.18 2dlkA16 ASN 21 HB2 -0.01 -0.17 -0.06 -0.04 2.88 2.61 2dlkA16 ASN 21 HB3 -0.10 0.14 -0.03 -0.04 2.79 2.75 2dlkA16 ASN 21 HD21 -0.68 0.06 -0.04 -0.04 7.03 6.32 2dlkA16 ASN 21 HD22 -0.85 0.06 -0.03 -0.04 7.74 6.89 2dlkA16 ARG 22 H 0.03 0.22 0.14 -0.55 8.46 8.30 2dlkA16 ARG 22 HA 0.03 0.17 0.54 -0.75 4.34 4.32 2dlkA16 ARG 22 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 2dlkA16 ARG 22 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 2dlkA16 ARG 22 HG2 0.02 0.03 0.06 -0.04 1.67 1.73 2dlkA16 ARG 22 HG3 0.02 0.08 0.02 -0.04 1.67 1.74 2dlkA16 ARG 22 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 2dlkA16 ARG 22 HD3 0.01 -0.08 -0.40 -0.04 3.22 2.70 2dlkA16 GLN 23 H 0.04 0.13 0.06 -0.55 8.47 8.16 2dlkA16 GLN 23 HA 0.02 0.10 0.35 -0.75 4.36 4.07 2dlkA16 GLN 23 HB2 0.12 -0.08 0.09 -0.04 2.15 2.24 2dlkA16 GLN 23 HB3 0.06 0.09 -0.04 -0.04 2.02 2.09 2dlkA16 GLN 23 HG2 0.03 -0.04 0.10 -0.04 2.40 2.44 2dlkA16 GLN 23 HG3 0.04 0.05 0.05 -0.04 2.39 2.48 2dlkA16 GLN 23 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 2dlkA16 GLN 23 HE22 -0.01 0.06 0.01 -0.04 7.69 7.71 2dlkA16 TYR 24 H 0.26 0.00 -0.43 -0.55 8.29 7.57 2dlkA16 TYR 24 HA -0.09 0.09 0.34 -0.75 4.56 4.14 2dlkA16 TYR 24 HB2 0.02 -0.07 -0.01 -0.04 3.06 2.96 2dlkA16 TYR 24 HB3 0.05 0.06 -0.08 -0.04 2.98 2.97 2dlkA16 TYR 24 HD2 0.00 -0.06 -0.04 -0.04 7.15 7.01 2dlkA16 TYR 24 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.77 2dlkA16 LEU 25 H -0.04 0.23 -0.31 -0.55 8.37 7.71 2dlkA16 LEU 25 HA -1.38 0.00 0.39 -0.75 4.35 2.61 2dlkA16 LEU 25 HB2 -0.24 0.02 0.20 -0.04 1.64 1.58 2dlkA16 LEU 25 HB3 -0.10 0.09 0.36 -0.04 1.64 1.94 2dlkA16 LEU 25 HG -0.00 0.10 -0.07 -0.04 1.64 1.62 2dlkA16 LEU 25 HD13 -0.05 -0.05 -0.25 -0.04 0.93 0.55 2dlkA16 LEU 25 HD23 -0.32 -0.05 -0.11 -0.04 0.89 0.37 2dlkA16 ASN 26 H -0.08 0.56 0.03 -0.55 8.53 8.49 2dlkA16 ASN 26 HA -0.05 -0.02 0.34 -0.75 4.76 4.28 2dlkA16 ASN 26 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 2dlkA16 ASN 26 HB3 -0.02 0.06 0.12 -0.04 2.79 2.91 2dlkA16 ASN 26 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 2dlkA16 ASN 26 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 2dlkA16 HIS 27 H -0.01 0.43 -0.18 -0.55 8.41 8.11 2dlkA16 HIS 27 HA -0.19 -0.02 0.33 -0.75 4.63 4.00 2dlkA16 HIS 27 HB2 -0.26 0.09 0.13 -0.04 3.26 3.18 2dlkA16 HIS 27 HB3 -0.32 0.08 0.04 -0.04 3.20 2.97 2dlkA16 HIS 27 HD2 -0.24 0.00 0.02 -0.04 6.97 6.70 2dlkA16 HIS 27 HE1 -0.66 -0.01 -0.02 -0.04 7.75 7.02 2dlkA16 HIS 28 H -0.08 0.43 -0.33 -0.55 8.41 7.89 2dlkA16 HIS 28 HA -0.15 -0.04 0.44 -0.75 4.63 4.12 2dlkA16 HIS 28 HB2 -0.07 -0.05 0.11 -0.04 3.26 3.21 2dlkA16 HIS 28 HB3 -0.44 0.26 0.28 -0.04 3.20 3.25 2dlkA16 HIS 28 HD2 -0.04 -0.03 0.01 -0.04 6.97 6.86 2dlkA16 HIS 28 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.60 2dlkA16 LYS 29 H -0.11 0.45 0.09 -0.55 8.42 8.29 2dlkA16 LYS 29 HA -0.38 -0.10 0.38 -0.75 4.32 3.47 2dlkA16 LYS 29 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 2dlkA16 LYS 29 HB3 0.10 -0.09 0.10 -0.04 1.79 1.85 2dlkA16 LYS 29 HG2 0.21 -0.07 0.07 -0.04 1.46 1.62 2dlkA16 LYS 29 HG3 -0.04 0.24 -0.10 -0.04 1.46 1.52 2dlkA16 LYS 29 HD2 0.13 -0.21 0.08 -0.04 1.69 1.64 2dlkA16 LYS 29 HD3 0.05 0.04 -0.07 -0.04 1.68 1.66 2dlkA16 LYS 29 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2dlkA16 LYS 29 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2dlkA16 LYS 30 H -0.11 0.66 -0.19 -0.55 8.42 8.23 2dlkA16 LYS 30 HA -0.07 0.05 0.37 -0.75 4.32 3.92 2dlkA16 LYS 30 HB2 -0.03 -0.05 -0.00 -0.04 1.87 1.75 2dlkA16 LYS 30 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 2dlkA16 LYS 30 HG2 -0.06 0.05 -0.13 -0.04 1.46 1.28 2dlkA16 LYS 30 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 2dlkA16 LYS 30 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.55 2dlkA16 LYS 30 HD3 0.08 0.01 -0.06 -0.04 1.68 1.66 2dlkA16 LYS 30 HE2 -0.08 0.02 -0.08 -0.04 2.99 2.80 2dlkA16 LYS 30 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.82 2dlkA16 TYR 31 H 0.05 0.53 0.02 -0.55 8.29 8.35 2dlkA16 TYR 31 HA -0.21 -0.05 0.30 -0.75 4.56 3.85 2dlkA16 TYR 31 HB2 -0.30 0.17 0.25 -0.04 3.06 3.14 2dlkA16 TYR 31 HB3 -0.21 -0.07 -0.00 -0.04 2.98 2.66 2dlkA16 TYR 31 HD2 -0.29 -0.02 0.03 -0.04 7.15 6.83 2dlkA16 TYR 31 HE2 -0.18 -0.03 -0.02 -0.04 6.85 6.58 2dlkA16 GLN 32 H -0.22 0.37 0.08 -0.55 8.47 8.15 2dlkA16 GLN 32 HA -0.20 -0.07 0.35 -0.75 4.36 3.69 2dlkA16 GLN 32 HB2 -1.09 0.12 0.03 -0.04 2.15 1.17 2dlkA16 GLN 32 HB3 -0.69 -0.08 -0.02 -0.04 2.02 1.19 2dlkA16 GLN 32 HG2 -0.10 0.00 0.10 -0.04 2.40 2.36 2dlkA16 GLN 32 HG3 0.04 -0.07 -0.00 -0.04 2.39 2.31 2dlkA16 GLN 32 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2dlkA16 GLN 32 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2dlkA16 HIS 33 H -0.74 0.20 -0.04 -0.55 8.41 7.29 2dlkA16 HIS 33 HA -0.37 -0.04 0.69 -0.75 4.63 4.15 2dlkA16 HIS 33 HB2 -0.28 0.14 0.28 -0.04 3.26 3.36 2dlkA16 HIS 33 HB3 -0.49 -0.11 0.08 -0.04 3.20 2.64 2dlkA16 HIS 33 HD2 -0.19 -0.11 0.10 -0.04 6.97 6.72 2dlkA16 HIS 33 HE1 -0.27 0.01 -0.05 -0.04 7.75 7.40 2dlkA16 ILE 34 H -0.11 0.21 0.29 -0.55 8.25 8.09 2dlkA16 ILE 34 HA -0.12 0.08 0.78 -0.75 4.18 4.17 2dlkA16 ILE 34 HB -0.12 0.53 -0.13 -0.04 1.89 2.13 2dlkA16 ILE 34 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.26 2dlkA16 ILE 34 HG13 -0.06 -0.17 0.14 -0.04 1.21 1.09 2dlkA16 ILE 34 HG23 -0.09 -0.03 -0.10 -0.04 0.93 0.67 2dlkA16 ILE 34 HD13 -0.13 -0.01 -0.07 -0.04 0.88 0.63 2dlkA16 HIS 35 H 0.01 0.22 0.13 -0.55 8.41 8.22 2dlkA16 HIS 35 HA 0.01 0.14 0.97 -0.75 4.63 5.00 2dlkA16 HIS 35 HB2 0.02 0.05 0.15 -0.04 3.26 3.44 2dlkA16 HIS 35 HB3 0.02 -0.13 0.01 -0.04 3.20 3.06 2dlkA16 HIS 35 HD2 0.04 0.05 0.06 -0.04 6.97 7.07 2dlkA16 HIS 35 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.73 2dlkA16 GLN 36 H 0.11 0.18 0.16 -0.55 8.47 8.36 2dlkA16 GLN 36 HA 0.03 0.16 0.34 -0.75 4.36 4.13 2dlkA16 GLN 36 HB2 0.03 0.04 0.15 -0.04 2.15 2.33 2dlkA16 GLN 36 HB3 0.02 -0.08 0.10 -0.04 2.02 2.02 2dlkA16 GLN 36 HG2 0.01 -0.02 0.00 -0.04 2.40 2.36 2dlkA16 GLN 36 HG3 0.02 0.00 -0.12 -0.04 2.39 2.25 2dlkA16 GLN 36 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2dlkA16 GLN 36 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 2dlkA16 LYS 37 H 0.01 0.01 -0.09 -0.55 8.42 7.80 2dlkA16 LYS 37 HA -0.01 0.00 0.30 -0.75 4.32 3.85 2dlkA16 LYS 37 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.83 2dlkA16 LYS 37 HB3 -0.04 0.00 -0.00 -0.04 1.79 1.70 2dlkA16 LYS 37 HG2 -0.08 -0.02 -0.01 -0.04 1.46 1.31 2dlkA16 LYS 37 HG3 -0.10 0.05 0.04 -0.04 1.46 1.41 2dlkA16 LYS 37 HD2 -0.13 -0.04 0.04 -0.04 1.69 1.53 2dlkA16 LYS 37 HD3 -0.07 0.01 0.06 -0.04 1.68 1.63 2dlkA16 LYS 37 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.91 2dlkA16 LYS 37 HE3 -0.08 -0.00 0.03 -0.04 2.99 2.90 2dlkA16 SER 38 H 0.08 0.02 -0.67 -0.55 8.46 7.34 2dlkA16 SER 38 HA 0.10 0.08 0.59 -0.75 4.49 4.51 2dlkA16 SER 38 HB2 0.07 0.18 0.18 -0.04 3.95 4.35 2dlkA16 SER 38 HB3 0.08 0.05 -0.02 -0.04 3.93 4.01 2dlkA16 PHE 39 H 0.23 0.08 0.14 -0.55 8.34 8.24 2dlkA16 PHE 39 HA 0.01 0.07 0.46 -0.75 4.62 4.41 2dlkA16 PHE 39 HB2 0.01 -0.05 -0.04 -0.04 3.15 3.04 2dlkA16 PHE 39 HB3 0.11 -0.05 -0.03 -0.04 3.06 3.05 2dlkA16 PHE 39 HD2 0.03 0.02 0.02 -0.04 7.28 7.31 2dlkA16 PHE 39 HE2 0.02 -0.03 0.01 -0.04 7.38 7.34 2dlkA16 PHE 39 HZ 0.01 -0.02 0.02 -0.04 7.32 7.29 2dlkA16 SER 40 H -0.74 0.16 0.21 -0.55 8.46 7.54 2dlkA16 SER 40 HA -0.09 0.08 1.00 -0.75 4.49 4.72 2dlkA16 SER 40 HB2 -0.15 0.01 0.01 -0.04 3.95 3.78 2dlkA16 SER 40 HB3 -0.14 0.11 -0.08 -0.04 3.93 3.78 2dlkA16 CYS 41 H -0.07 0.19 0.14 -0.55 8.50 8.22 2dlkA16 CYS 41 HA 0.04 0.12 0.59 -0.75 4.58 4.57 2dlkA16 CYS 41 HB2 0.14 0.22 0.19 -0.04 2.97 3.48 2dlkA16 CYS 41 HB3 0.06 -0.07 0.19 -0.04 2.97 3.11 2dlkA16 PRO 42 HA -0.06 0.11 0.35 -0.51 4.44 4.33 2dlkA16 PRO 42 HB2 -0.00 0.01 0.09 -0.04 2.28 2.34 2dlkA16 PRO 42 HB3 -0.02 0.03 0.12 -0.04 2.02 2.12 2dlkA16 PRO 42 HG2 0.06 0.03 -0.00 -0.04 2.03 2.07 2dlkA16 PRO 42 HG3 0.07 0.03 0.07 -0.04 2.03 2.16 2dlkA16 PRO 42 HD2 0.14 0.06 0.22 -0.04 3.68 4.06 2dlkA16 PRO 42 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 2dlkA16 GLU 43 H 0.03 0.02 -0.84 -0.55 8.60 7.26 2dlkA16 GLU 43 HA -0.04 0.26 0.94 -0.75 4.29 4.69 2dlkA16 GLU 43 HB2 -0.15 0.06 -0.05 -0.04 2.09 1.90 2dlkA16 GLU 43 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 2dlkA16 GLU 43 HG2 -0.20 0.06 -0.06 -0.04 2.34 2.10 2dlkA16 GLU 43 HG3 -0.06 -0.20 -0.12 -0.04 2.34 1.91 2dlkA16 PRO 44 HA -0.01 0.14 0.42 -0.51 4.44 4.48 2dlkA16 PRO 44 HB2 0.00 0.06 -0.03 -0.04 2.28 2.27 2dlkA16 PRO 44 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 2dlkA16 PRO 44 HG2 -0.01 -0.07 0.15 -0.04 2.03 2.05 2dlkA16 PRO 44 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2dlkA16 PRO 44 HD2 -0.03 0.08 0.27 -0.04 3.68 3.96 2dlkA16 PRO 44 HD3 -0.03 0.31 0.16 -0.04 3.65 4.05 2dlkA16 ALA 45 H -0.01 0.14 -0.00 -0.55 8.40 7.98 2dlkA16 ALA 45 HA 0.01 0.08 0.32 -0.75 4.34 4.00 2dlkA16 ALA 45 HB3 0.00 0.01 0.02 -0.04 1.41 1.41 2dlkA16 CYS 46 H 0.02 -0.06 -0.70 -0.55 8.50 7.21 2dlkA16 CYS 46 HA 0.12 0.08 0.37 -0.75 4.58 4.40 2dlkA16 CYS 46 HB2 0.22 -0.03 -0.01 -0.04 2.97 3.11 2dlkA16 CYS 46 HB3 0.14 0.09 0.03 -0.04 2.97 3.19 2dlkA16 GLY 47 H 0.04 0.25 -0.10 -0.55 8.43 8.08 2dlkA16 GLY 47 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 2dlkA16 GLY 47 HA3 0.02 0.08 0.36 -0.51 4.01 3.95 2dlkA16 LYS 48 H -0.05 0.12 -0.02 -0.55 8.42 7.92 2dlkA16 LYS 48 HA -0.21 0.12 0.67 -0.75 4.32 4.14 2dlkA16 LYS 48 HB2 -0.16 -0.09 -0.04 -0.04 1.87 1.54 2dlkA16 LYS 48 HB3 -0.49 -0.01 -0.05 -0.04 1.79 1.20 2dlkA16 LYS 48 HG2 -0.07 0.18 0.03 -0.04 1.46 1.57 2dlkA16 LYS 48 HG3 0.05 0.09 -0.65 -0.04 1.46 0.91 2dlkA16 LYS 48 HD2 0.11 0.03 -0.06 -0.04 1.69 1.73 2dlkA16 LYS 48 HD3 0.19 -0.07 -0.08 -0.04 1.68 1.67 2dlkA16 LYS 48 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.95 2dlkA16 LYS 48 HE3 -0.16 -0.03 -0.03 -0.04 2.99 2.73 2dlkA16 SER 49 H -0.29 0.19 0.11 -0.55 8.46 7.92 2dlkA16 SER 49 HA -0.17 0.07 1.00 -0.75 4.49 4.63 2dlkA16 SER 49 HB2 -0.13 -0.06 0.03 -0.04 3.95 3.75 2dlkA16 SER 49 HB3 -0.14 -0.04 0.06 -0.04 3.93 3.77 2dlkA16 PHE 50 H 0.16 0.56 0.22 -0.55 8.34 8.72 2dlkA16 PHE 50 HA 0.05 0.15 0.93 -0.75 4.62 5.01 2dlkA16 PHE 50 HB2 0.16 0.11 0.02 -0.04 3.15 3.40 2dlkA16 PHE 50 HB3 0.17 -0.18 0.07 -0.04 3.06 3.08 2dlkA16 PHE 50 HD2 0.00 -0.02 -0.10 -0.04 7.28 7.12 2dlkA16 PHE 50 HE2 -0.33 0.03 -0.10 -0.04 7.38 6.94 2dlkA16 PHE 50 HZ -0.75 0.02 -0.09 -0.04 7.32 6.46 2dlkA16 ASN 51 H 0.30 0.09 0.17 -0.55 8.53 8.55 2dlkA16 ASN 51 HA 0.15 0.14 0.58 -0.75 4.76 4.88 2dlkA16 ASN 51 HB2 0.17 0.03 0.14 -0.04 2.88 3.18 2dlkA16 ASN 51 HB3 0.25 -0.05 0.06 -0.04 2.79 3.01 2dlkA16 ASN 51 HD21 0.12 0.03 0.00 -0.04 7.03 7.14 2dlkA16 ASN 51 HD22 0.13 -0.00 0.00 -0.04 7.74 7.83 2dlkA16 PHE 52 H 0.42 -0.00 0.06 -0.55 8.34 8.26 2dlkA16 PHE 52 HA -0.01 0.29 0.83 -0.75 4.62 4.97 2dlkA16 PHE 52 HB2 -0.12 0.06 0.06 -0.04 3.15 3.11 2dlkA16 PHE 52 HB3 -0.40 -0.16 -0.03 -0.04 3.06 2.42 2dlkA16 PHE 52 HD2 -0.16 -0.12 0.04 -0.04 7.28 7.00 2dlkA16 PHE 52 HE2 -0.10 0.03 0.05 -0.04 7.38 7.32 2dlkA16 PHE 52 HZ -0.09 0.06 0.04 -0.04 7.32 7.29 2dlkA16 LYS 53 H -0.56 0.16 0.18 -0.55 8.42 7.65 2dlkA16 LYS 53 HA -0.19 0.23 0.64 -0.75 4.32 4.24 2dlkA16 LYS 53 HB2 -0.31 -0.09 0.23 -0.04 1.87 1.66 2dlkA16 LYS 53 HB3 -0.47 0.06 0.04 -0.04 1.79 1.38 2dlkA16 LYS 53 HG2 -0.57 0.05 0.06 -0.04 1.46 0.95 2dlkA16 LYS 53 HG3 -0.59 0.09 0.02 -0.04 1.46 0.94 2dlkA16 LYS 53 HD2 -0.35 0.22 0.08 -0.04 1.69 1.60 2dlkA16 LYS 53 HD3 -0.71 -0.18 0.17 -0.04 1.68 0.93 2dlkA16 LYS 53 HE2 -0.29 0.03 0.05 -0.04 2.99 2.74 2dlkA16 LYS 53 HE3 -0.34 0.04 0.06 -0.04 2.99 2.71 2dlkA16 LYS 54 H 0.19 0.15 0.13 -0.55 8.42 8.34 2dlkA16 LYS 54 HA 0.01 0.10 0.35 -0.75 4.32 4.02 2dlkA16 LYS 54 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 2dlkA16 LYS 54 HB3 0.13 0.01 0.16 -0.04 1.79 2.05 2dlkA16 LYS 54 HG2 -0.21 -0.22 -0.06 -0.04 1.46 0.93 2dlkA16 LYS 54 HG3 -0.06 0.07 -0.28 -0.04 1.46 1.14 2dlkA16 LYS 54 HD2 -0.17 0.06 -0.02 -0.04 1.69 1.52 2dlkA16 LYS 54 HD3 -0.19 -0.00 0.03 -0.04 1.68 1.48 2dlkA16 LYS 54 HE2 -0.86 0.04 0.00 -0.04 2.99 2.13 2dlkA16 LYS 54 HE3 -1.31 -0.08 -0.02 -0.04 2.99 1.53 2dlkA16 HIS 55 H 0.11 -0.04 -0.70 -0.55 8.41 7.24 2dlkA16 HIS 55 HA -0.08 0.08 0.33 -0.75 4.63 4.20 2dlkA16 HIS 55 HB2 0.10 0.01 -0.09 -0.04 3.26 3.25 2dlkA16 HIS 55 HB3 -0.10 0.08 -0.08 -0.04 3.20 3.06 2dlkA16 HIS 55 HD2 -0.07 0.03 -0.07 -0.04 6.97 6.81 2dlkA16 HIS 55 HE1 -0.03 0.04 0.00 -0.04 7.75 7.72 2dlkA16 LEU 56 H 0.01 0.34 -0.20 -0.55 8.37 7.98 2dlkA16 LEU 56 HA -0.98 0.04 0.35 -0.75 4.35 3.01 2dlkA16 LEU 56 HB2 0.27 0.08 0.12 -0.04 1.64 2.08 2dlkA16 LEU 56 HB3 0.30 0.02 0.02 -0.04 1.64 1.94 2dlkA16 LEU 56 HG 0.24 -0.01 -0.06 -0.04 1.64 1.77 2dlkA16 LEU 56 HD13 0.29 0.07 -0.35 -0.04 0.93 0.89 2dlkA16 LEU 56 HD23 0.28 -0.03 -0.12 -0.04 0.89 0.98 2dlkA16 LYS 57 H 0.02 0.37 -0.21 -0.55 8.42 8.04 2dlkA16 LYS 57 HA 0.07 0.02 0.32 -0.75 4.32 3.98 2dlkA16 LYS 57 HB2 0.01 -0.04 0.09 -0.04 1.87 1.88 2dlkA16 LYS 57 HB3 0.01 0.08 0.08 -0.04 1.79 1.92 2dlkA16 LYS 57 HG2 0.04 -0.00 0.03 -0.04 1.46 1.48 2dlkA16 LYS 57 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.40 2dlkA16 LYS 57 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 2dlkA16 LYS 57 HD3 0.01 0.00 -0.23 -0.04 1.68 1.42 2dlkA16 LYS 57 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2dlkA16 LYS 57 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2dlkA16 GLU 58 H -0.02 0.40 -0.21 -0.55 8.60 8.22 2dlkA16 GLU 58 HA -0.01 0.02 0.40 -0.75 4.29 3.94 2dlkA16 GLU 58 HB2 -0.04 0.09 0.07 -0.04 2.09 2.18 2dlkA16 GLU 58 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 2dlkA16 GLU 58 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.29 2dlkA16 GLU 58 HG3 0.01 0.18 0.13 -0.04 2.34 2.62 2dlkA16 HIS 59 H -0.07 0.37 -0.19 -0.55 8.41 7.97 2dlkA16 HIS 59 HA -0.08 0.02 0.42 -0.75 4.63 4.24 2dlkA16 HIS 59 HB2 -0.11 -0.04 0.08 -0.04 3.26 3.15 2dlkA16 HIS 59 HB3 -0.44 0.11 0.20 -0.04 3.20 3.02 2dlkA16 HIS 59 HD2 0.14 0.02 -0.19 -0.04 6.97 6.89 2dlkA16 HIS 59 HE1 0.06 0.03 -0.07 -0.04 7.75 7.72 2dlkA16 MET 60 H 0.04 0.59 -0.25 -0.55 8.47 8.31 2dlkA16 MET 60 HA -0.03 -0.01 0.44 -0.75 4.52 4.17 2dlkA16 MET 60 HB2 0.08 0.25 0.16 -0.04 2.15 2.60 2dlkA16 MET 60 HB3 0.10 -0.06 0.02 -0.04 2.03 2.05 2dlkA16 MET 60 HG2 0.32 0.01 -0.02 -0.04 2.63 2.89 2dlkA16 MET 60 HG3 0.18 -0.05 -0.05 -0.04 2.56 2.60 2dlkA16 MET 60 HE3 0.10 -0.00 -0.01 -0.04 2.10 2.15 2dlkA16 LYS 61 H -0.05 0.41 -0.41 -0.55 8.42 7.81 2dlkA16 LYS 61 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 2dlkA16 LYS 61 HB2 -0.04 0.25 0.14 -0.04 1.87 2.19 2dlkA16 LYS 61 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 2dlkA16 LYS 61 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 2dlkA16 LYS 61 HG3 -0.01 0.16 0.14 -0.04 1.46 1.70 2dlkA16 LYS 61 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.66 2dlkA16 LYS 61 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2dlkA16 LYS 61 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2dlkA16 LYS 61 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 2dlkA16 LEU 62 H -0.18 0.33 -0.38 -0.55 8.37 7.59 2dlkA16 LEU 62 HA -0.06 0.06 0.44 -0.75 4.35 4.03 2dlkA16 LEU 62 HB2 -0.10 -0.05 0.07 -0.04 1.64 1.52 2dlkA16 LEU 62 HB3 -0.15 -0.03 0.12 -0.04 1.64 1.54 2dlkA16 LEU 62 HG -0.71 0.07 0.09 -0.04 1.64 1.05 2dlkA16 LEU 62 HD13 -0.21 -0.03 -0.22 -0.04 0.93 0.44 2dlkA16 LEU 62 HD23 -0.39 -0.06 0.05 -0.04 0.89 0.45 2dlkA16 HIS 63 H -0.22 0.19 -0.27 -0.55 8.41 7.57 2dlkA16 HIS 63 HA -0.04 -0.00 0.38 -0.75 4.63 4.21 2dlkA16 HIS 63 HB2 -0.05 0.24 0.17 -0.04 3.26 3.58 2dlkA16 HIS 63 HB3 -0.01 -0.08 -0.01 -0.04 3.20 3.06 2dlkA16 HIS 63 HD2 0.03 -0.04 0.02 -0.04 6.97 6.94 2dlkA16 HIS 63 HE1 0.07 -0.00 -0.04 -0.04 7.75 7.73 2dlkA16 SER 64 H 0.04 0.17 -0.49 -0.55 8.46 7.63 2dlkA16 SER 64 HA 0.04 -0.03 0.37 -0.75 4.49 4.12 2dlkA16 SER 64 HB2 0.02 0.26 0.03 -0.04 3.95 4.22 2dlkA16 SER 64 HB3 0.02 -0.06 0.06 -0.04 3.93 3.90 2dlkA16 ASP 65 H 0.02 0.03 0.12 -0.55 8.40 8.03 2dlkA16 ASP 65 HA 0.02 0.12 0.63 -0.75 4.63 4.65 2dlkA16 ASP 65 HB2 0.02 -0.06 0.17 -0.04 2.71 2.79 2dlkA16 ASP 65 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 2dlkA16 THR 66 H 0.02 0.16 0.18 -0.55 8.28 8.09 2dlkA16 THR 66 HA 0.02 0.09 0.47 -0.75 4.39 4.22 2dlkA16 THR 66 HB 0.02 0.11 0.08 -0.04 4.32 4.49 2dlkA16 THR 66 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 2dlkA16 ARG 67 H 0.03 0.14 0.12 -0.55 8.46 8.20 2dlkA16 ARG 67 HA 0.05 -0.04 0.45 -0.75 4.34 4.05 2dlkA16 ARG 67 HB2 0.04 0.06 0.18 -0.04 1.90 2.15 2dlkA16 ARG 67 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 2dlkA16 ARG 67 HG2 0.05 -0.03 0.04 -0.04 1.67 1.69 2dlkA16 ARG 67 HG3 0.03 0.03 0.07 -0.04 1.67 1.76 2dlkA16 ARG 67 HD2 0.03 0.03 0.00 -0.04 3.22 3.25 2dlkA16 ARG 67 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 2dlkA16 ASP 68 H 0.06 0.12 0.28 -0.55 8.40 8.31 2dlkA16 ASP 68 HA 0.04 0.19 0.56 -0.75 4.63 4.67 2dlkA16 ASP 68 HB2 0.05 -0.01 -0.05 -0.04 2.71 2.67 2dlkA16 ASP 68 HB3 0.04 0.06 0.04 -0.04 2.70 2.79 2dlkA16 TYR 69 H 0.17 0.03 0.07 -0.55 8.29 8.00 2dlkA16 TYR 69 HA 0.01 0.03 0.32 -0.75 4.56 4.17 2dlkA16 TYR 69 HB2 0.01 -0.01 0.12 -0.04 3.06 3.14 2dlkA16 TYR 69 HB3 0.01 -0.03 0.03 -0.04 2.98 2.95 2dlkA16 TYR 69 HD2 0.01 -0.00 0.00 -0.04 7.15 7.11 2dlkA16 TYR 69 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 2dlkA16 ILE 70 H 0.07 0.07 -0.56 -0.55 8.25 7.28 2dlkA16 ILE 70 HA -0.15 0.16 0.90 -0.75 4.18 4.34 2dlkA16 ILE 70 HB -0.05 -0.09 -0.07 -0.04 1.89 1.64 2dlkA16 ILE 70 HG12 0.09 -0.06 -0.12 -0.04 1.49 1.35 2dlkA16 ILE 70 HG13 0.04 0.07 -0.09 -0.04 1.21 1.19 2dlkA16 ILE 70 HG23 -0.27 0.03 -0.07 -0.04 0.93 0.59 2dlkA16 ILE 70 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 2dlkA16 CYS 71 H -0.03 0.08 0.14 -0.55 8.50 8.14 2dlkA16 CYS 71 HA 0.04 0.25 0.54 -0.75 4.58 4.66 2dlkA16 CYS 71 HB2 0.03 -0.12 0.19 -0.04 2.97 3.02 2dlkA16 CYS 71 HB3 0.06 0.01 0.05 -0.04 2.97 3.05 2dlkA16 GLU 72 H 0.03 0.02 0.04 -0.55 8.60 8.14 2dlkA16 GLU 72 HA 0.03 0.00 0.24 -0.75 4.29 3.80 2dlkA16 GLU 72 HB2 0.02 -0.06 -0.28 -0.04 2.09 1.73 2dlkA16 GLU 72 HB3 0.03 0.23 0.06 -0.04 1.99 2.26 2dlkA16 GLU 72 HG2 -0.01 0.03 0.10 -0.04 2.34 2.42 2dlkA16 GLU 72 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 2dlkA16 PHE 73 H 0.16 -0.06 -0.19 -0.55 8.34 7.71 2dlkA16 PHE 73 HA -0.01 0.23 0.70 -0.75 4.62 4.79 2dlkA16 PHE 73 HB2 -0.01 0.01 -0.04 -0.04 3.15 3.07 2dlkA16 PHE 73 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 2dlkA16 PHE 73 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.16 2dlkA16 PHE 73 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 2dlkA16 PHE 73 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 2dlkA16 SER 74 H 0.14 0.07 0.11 -0.55 8.46 8.23 2dlkA16 SER 74 HA 0.01 0.19 0.62 -0.75 4.49 4.56 2dlkA16 SER 74 HB2 0.18 0.05 -0.26 -0.04 3.95 3.88 2dlkA16 SER 74 HB3 0.10 -0.02 -0.07 -0.04 3.93 3.89 2dlkA16 GLY 75 H 0.01 0.20 -0.05 -0.55 8.43 8.04 2dlkA16 GLY 75 HA2 0.01 0.08 0.55 -0.51 4.01 4.14 2dlkA16 GLY 75 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 2dlkA16 PRO 76 HA 0.00 0.05 0.49 -0.51 4.44 4.47 2dlkA16 PRO 76 HB2 -0.00 0.08 0.03 -0.04 2.28 2.35 2dlkA16 PRO 76 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2dlkA16 PRO 76 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 2dlkA16 PRO 76 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2dlkA16 PRO 76 HD2 -0.00 0.01 0.14 -0.04 3.68 3.78 2dlkA16 PRO 76 HD3 -0.00 0.14 0.11 -0.04 3.65 3.85 2dlkA16 SER 77 H 0.00 0.13 0.25 -0.55 8.46 8.29 2dlkA16 SER 77 HA 0.00 0.13 0.72 -0.75 4.49 4.60 2dlkA16 SER 77 HB2 0.01 -0.03 0.13 -0.04 3.95 4.01 2dlkA16 SER 77 HB3 0.01 0.05 0.06 -0.04 3.93 4.00 2dlkA16 SER 78 H 0.00 0.10 0.15 -0.55 8.46 8.16 2dlkA16 SER 78 HA -0.00 0.16 0.66 -0.75 4.49 4.55 2dlkA16 SER 78 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 2dlkA16 SER 78 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2dlkA16 GLY 79 H -0.00 0.21 0.07 -0.55 8.43 8.16 2dlkA16 GLY 79 HA2 0.00 0.12 0.26 -0.51 4.01 3.88 2dlkA16 GLY 79 HA3 0.00 0.11 0.16 -0.51 4.01 3.77