============================================================================= 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 -11.143 4.539 0.333 -99.200 -91.000 PHE 19 1.000 -22.672 0.628 -0.492 -99.200 -91.000 TYR 24 0.840 -29.784 3.252 0.399 -99.200 -91.000 HIS 27 0.900 -26.103 8.835 3.357 -99.200 -91.000 HIS 28 0.900 -19.802 3.047 2.220 -99.200 -91.000 TYR 31 0.840 -24.108 10.298 5.857 -99.200 -91.000 HIS 33 0.900 -14.995 4.577 2.311 -99.200 -91.000 HIS 35 0.900 -11.580 8.407 5.277 -99.200 -91.000 PHE 39 1.000 -3.304 9.706 -3.680 -99.200 -91.000 PHE 50 1.000 4.412 7.528 0.500 -99.200 -91.000 PHE 52 1.000 0.315 16.108 1.459 -99.200 -91.000 HIS 55 0.900 4.450 13.543 0.707 -99.200 -91.000 HIS 59 0.900 7.292 4.617 -1.694 -99.200 -91.000 HIS 63 0.900 9.069 0.376 -3.937 -99.200 -91.000 TYR 69 0.840 11.543 -9.566 -20.311 -99.200 -91.000 PHE 73 1.000 13.694 -19.747 -19.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA1 GLY 1 HA2 0.00 0.02 0.13 -0.51 4.01 3.65 2dlkA1 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 2dlkA1 SER 2 H 0.00 0.16 0.09 -0.55 8.46 8.17 2dlkA1 SER 2 HA 0.00 0.04 0.40 -0.75 4.49 4.17 2dlkA1 SER 2 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2dlkA1 SER 2 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2dlkA1 SER 3 H 0.00 0.11 -0.08 -0.55 8.46 7.95 2dlkA1 SER 3 HA 0.00 0.18 0.82 -0.75 4.49 4.74 2dlkA1 SER 3 HB2 0.00 -0.03 0.10 -0.04 3.95 3.99 2dlkA1 SER 3 HB3 0.00 -0.02 -0.13 -0.04 3.93 3.75 2dlkA1 GLY 4 H 0.00 0.06 0.11 -0.55 8.43 8.06 2dlkA1 GLY 4 HA2 0.00 0.16 0.59 -0.51 4.01 4.26 2dlkA1 GLY 4 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2dlkA1 SER 5 H 0.01 0.17 0.18 -0.55 8.46 8.27 2dlkA1 SER 5 HA -0.00 0.15 0.92 -0.75 4.49 4.80 2dlkA1 SER 5 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 2dlkA1 SER 5 HB3 0.00 0.13 0.04 -0.04 3.93 4.06 2dlkA1 SER 6 H -0.01 0.06 0.14 -0.55 8.46 8.11 2dlkA1 SER 6 HA -0.00 0.03 0.45 -0.75 4.49 4.22 2dlkA1 SER 6 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 2dlkA1 SER 6 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.87 2dlkA1 GLY 7 H -0.01 0.00 0.12 -0.55 8.43 8.00 2dlkA1 GLY 7 HA2 0.00 -0.06 0.23 -0.51 4.01 3.68 2dlkA1 GLY 7 HA3 -0.03 0.00 0.15 -0.51 4.01 3.62 2dlkA1 MET 8 H 0.05 0.19 -0.10 -0.55 8.47 8.06 2dlkA1 MET 8 HA 0.05 0.29 0.96 -0.75 4.52 5.06 2dlkA1 MET 8 HB2 0.13 0.24 0.17 -0.04 2.15 2.64 2dlkA1 MET 8 HB3 0.12 -0.00 0.01 -0.04 2.03 2.12 2dlkA1 MET 8 HG2 0.05 0.05 -0.21 -0.04 2.63 2.47 2dlkA1 MET 8 HG3 0.06 -0.10 -0.03 -0.04 2.56 2.46 2dlkA1 MET 8 HE3 0.06 -0.03 -0.01 -0.04 2.10 2.07 2dlkA1 PRO 9 HA -0.00 0.21 0.62 -0.51 4.44 4.76 2dlkA1 PRO 9 HB2 0.04 0.16 -0.00 -0.04 2.28 2.43 2dlkA1 PRO 9 HB3 0.01 -0.01 0.05 -0.04 2.02 2.02 2dlkA1 PRO 9 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 2dlkA1 PRO 9 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2dlkA1 PRO 9 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 2dlkA1 PRO 9 HD3 0.02 0.28 0.05 -0.04 3.65 3.95 2dlkA1 CYS 10 H 0.10 0.52 0.31 -0.55 8.50 8.88 2dlkA1 CYS 10 HA 0.27 0.05 0.45 -0.75 4.58 4.59 2dlkA1 CYS 10 HB2 0.35 0.02 0.10 -0.04 2.97 3.39 2dlkA1 CYS 10 HB3 0.27 -0.02 0.05 -0.04 2.97 3.22 2dlkA1 ASP 11 H 0.19 0.03 0.14 -0.55 8.40 8.22 2dlkA1 ASP 11 HA 0.03 0.19 0.51 -0.75 4.63 4.61 2dlkA1 ASP 11 HB2 -0.00 -0.08 0.16 -0.04 2.71 2.74 2dlkA1 ASP 11 HB3 -0.12 0.02 -0.02 -0.04 2.70 2.54 2dlkA1 PHE 12 H 0.18 -0.04 0.03 -0.55 8.34 7.96 2dlkA1 PHE 12 HA -0.03 0.13 0.39 -0.75 4.62 4.35 2dlkA1 PHE 12 HB2 -0.09 -0.05 0.10 -0.04 3.15 3.07 2dlkA1 PHE 12 HB3 -0.01 -0.19 -0.04 -0.04 3.06 2.78 2dlkA1 PHE 12 HD2 -0.45 -0.05 0.06 -0.04 7.28 6.80 2dlkA1 PHE 12 HE2 -0.23 0.06 0.02 -0.04 7.38 7.19 2dlkA1 PHE 12 HZ -0.12 0.00 0.01 -0.04 7.32 7.17 2dlkA1 PRO 13 HA 0.08 0.18 0.41 -0.51 4.44 4.60 2dlkA1 PRO 13 HB2 0.07 0.06 -0.03 -0.04 2.28 2.35 2dlkA1 PRO 13 HB3 0.06 0.08 0.10 -0.04 2.02 2.22 2dlkA1 PRO 13 HG2 0.14 -0.10 0.13 -0.04 2.03 2.17 2dlkA1 PRO 13 HG3 0.08 0.09 0.08 -0.04 2.03 2.24 2dlkA1 PRO 13 HD2 0.30 0.02 0.23 -0.04 3.68 4.19 2dlkA1 PRO 13 HD3 0.00 0.24 0.21 -0.04 3.65 4.06 2dlkA1 GLY 14 H 0.17 0.09 -0.02 -0.55 8.43 8.13 2dlkA1 GLY 14 HA2 0.07 0.13 0.34 -0.51 4.01 4.04 2dlkA1 GLY 14 HA3 0.09 0.01 0.23 -0.51 4.01 3.82 2dlkA1 CYS 15 H 0.18 -0.07 -0.39 -0.55 8.50 7.68 2dlkA1 CYS 15 HA 0.15 0.04 0.23 -0.75 4.58 4.25 2dlkA1 CYS 15 HB2 0.34 -0.03 0.01 -0.04 2.97 3.26 2dlkA1 CYS 15 HB3 0.31 0.07 -0.01 -0.04 2.97 3.29 2dlkA1 GLY 16 H 0.14 0.24 -0.24 -0.55 8.43 8.02 2dlkA1 GLY 16 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 2dlkA1 GLY 16 HA3 0.03 0.14 0.37 -0.51 4.01 4.05 2dlkA1 ARG 17 H 0.08 -0.01 -0.04 -0.55 8.46 7.94 2dlkA1 ARG 17 HA -0.21 0.25 0.83 -0.75 4.34 4.46 2dlkA1 ARG 17 HB2 0.05 -0.11 -0.00 -0.04 1.90 1.80 2dlkA1 ARG 17 HB3 -0.65 0.01 -0.07 -0.04 1.80 1.05 2dlkA1 ARG 17 HG2 -0.02 0.18 -0.29 -0.04 1.67 1.50 2dlkA1 ARG 17 HG3 0.03 -0.05 -0.09 -0.04 1.67 1.52 2dlkA1 ARG 17 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.14 2dlkA1 ARG 17 HD3 -0.14 -0.04 -0.02 -0.04 3.22 2.97 2dlkA1 ILE 18 H -0.67 0.23 0.14 -0.55 8.25 7.40 2dlkA1 ILE 18 HA -0.28 0.34 0.73 -0.75 4.18 4.21 2dlkA1 ILE 18 HB -0.23 -0.02 -0.04 -0.04 1.89 1.55 2dlkA1 ILE 18 HG12 -0.08 0.06 -0.26 -0.04 1.49 1.16 2dlkA1 ILE 18 HG13 -0.14 -0.04 -0.65 -0.04 1.21 0.35 2dlkA1 ILE 18 HG23 -0.10 -0.01 -0.29 -0.04 0.93 0.49 2dlkA1 ILE 18 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 2dlkA1 PHE 19 H 0.02 0.68 0.15 -0.55 8.34 8.63 2dlkA1 PHE 19 HA -0.09 0.10 0.84 -0.75 4.62 4.72 2dlkA1 PHE 19 HB2 0.02 0.07 0.02 -0.04 3.15 3.22 2dlkA1 PHE 19 HB3 -0.03 -0.07 0.02 -0.04 3.06 2.94 2dlkA1 PHE 19 HD2 -0.03 0.12 -0.09 -0.04 7.28 7.24 2dlkA1 PHE 19 HE2 -0.15 0.01 -0.14 -0.04 7.38 7.05 2dlkA1 PHE 19 HZ -1.29 0.00 -0.10 -0.04 7.32 5.88 2dlkA1 SER 20 H -0.02 0.18 0.13 -0.55 8.46 8.21 2dlkA1 SER 20 HA 0.01 0.00 0.46 -0.75 4.49 4.20 2dlkA1 SER 20 HB2 -0.04 0.05 0.16 -0.04 3.95 4.08 2dlkA1 SER 20 HB3 -0.05 -0.09 0.21 -0.04 3.93 3.96 2dlkA1 ASN 21 H 0.01 0.04 0.02 -0.55 8.53 8.05 2dlkA1 ASN 21 HA 0.06 0.16 0.60 -0.75 4.76 4.83 2dlkA1 ASN 21 HB2 0.23 -0.05 0.07 -0.04 2.88 3.08 2dlkA1 ASN 21 HB3 0.13 -0.04 0.07 -0.04 2.79 2.91 2dlkA1 ASN 21 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 2dlkA1 ASN 21 HD22 0.03 0.06 -0.00 -0.04 7.74 7.79 2dlkA1 ARG 22 H 0.07 0.19 0.19 -0.55 8.46 8.35 2dlkA1 ARG 22 HA 0.07 0.19 0.44 -0.75 4.34 4.29 2dlkA1 ARG 22 HB2 0.04 -0.04 0.18 -0.04 1.90 2.04 2dlkA1 ARG 22 HB3 0.04 0.03 -0.01 -0.04 1.80 1.82 2dlkA1 ARG 22 HG2 0.05 0.07 0.05 -0.04 1.67 1.80 2dlkA1 ARG 22 HG3 0.04 0.04 0.09 -0.04 1.67 1.80 2dlkA1 ARG 22 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2dlkA1 ARG 22 HD3 0.03 0.07 0.02 -0.04 3.22 3.30 2dlkA1 GLN 23 H 0.06 0.10 -0.04 -0.55 8.47 8.05 2dlkA1 GLN 23 HA 0.00 0.09 0.31 -0.75 4.36 4.01 2dlkA1 GLN 23 HB2 -0.05 0.08 -0.01 -0.04 2.15 2.12 2dlkA1 GLN 23 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2dlkA1 GLN 23 HG2 0.15 -0.22 -0.07 -0.04 2.40 2.22 2dlkA1 GLN 23 HG3 -0.02 0.09 -0.11 -0.04 2.39 2.31 2dlkA1 GLN 23 HE21 -0.06 0.03 -0.04 -0.04 6.97 6.86 2dlkA1 GLN 23 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 2dlkA1 TYR 24 H 0.21 0.05 -0.51 -0.55 8.29 7.49 2dlkA1 TYR 24 HA -0.14 0.06 0.34 -0.75 4.56 4.07 2dlkA1 TYR 24 HB2 -0.01 0.11 0.04 -0.04 3.06 3.15 2dlkA1 TYR 24 HB3 -0.11 0.04 -0.07 -0.04 2.98 2.80 2dlkA1 TYR 24 HD2 -0.06 -0.04 -0.01 -0.04 7.15 7.01 2dlkA1 TYR 24 HE2 -0.06 0.02 -0.00 -0.04 6.85 6.77 2dlkA1 LEU 25 H -0.02 0.30 -0.16 -0.55 8.37 7.94 2dlkA1 LEU 25 HA -0.90 -0.00 0.34 -0.75 4.35 3.03 2dlkA1 LEU 25 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 2dlkA1 LEU 25 HB3 0.00 0.11 0.23 -0.04 1.64 1.95 2dlkA1 LEU 25 HG 0.05 -0.04 -0.27 -0.04 1.64 1.33 2dlkA1 LEU 25 HD13 0.21 -0.01 -0.09 -0.04 0.93 1.00 2dlkA1 LEU 25 HD23 0.11 0.04 -0.06 -0.04 0.89 0.94 2dlkA1 ASN 26 H -0.02 0.48 -0.05 -0.55 8.53 8.39 2dlkA1 ASN 26 HA 0.02 0.01 0.34 -0.75 4.76 4.37 2dlkA1 ASN 26 HB2 0.01 -0.02 0.06 -0.04 2.88 2.89 2dlkA1 ASN 26 HB3 0.00 0.10 0.05 -0.04 2.79 2.90 2dlkA1 ASN 26 HD21 -0.00 0.02 -0.13 -0.04 7.03 6.88 2dlkA1 ASN 26 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.64 2dlkA1 HIS 27 H 0.01 0.45 -0.37 -0.55 8.41 7.95 2dlkA1 HIS 27 HA -0.03 0.03 0.41 -0.75 4.63 4.29 2dlkA1 HIS 27 HB2 -0.21 -0.00 0.09 -0.04 3.26 3.09 2dlkA1 HIS 27 HB3 -0.26 0.14 0.17 -0.04 3.20 3.20 2dlkA1 HIS 27 HD2 -0.60 -0.03 -0.47 -0.04 6.97 5.82 2dlkA1 HIS 27 HE1 -0.46 -0.00 -0.02 -0.04 7.75 7.22 2dlkA1 HIS 28 H -0.02 0.68 -0.02 -0.55 8.41 8.51 2dlkA1 HIS 28 HA 0.03 -0.01 0.47 -0.75 4.63 4.36 2dlkA1 HIS 28 HB2 -0.28 -0.03 0.08 -0.04 3.26 2.99 2dlkA1 HIS 28 HB3 -0.57 0.18 0.24 -0.04 3.20 3.01 2dlkA1 HIS 28 HD2 0.12 0.01 -0.08 -0.04 6.97 6.97 2dlkA1 HIS 28 HE1 -0.00 0.04 -0.05 -0.04 7.75 7.70 2dlkA1 LYS 29 H 0.03 0.67 -0.06 -0.55 8.42 8.50 2dlkA1 LYS 29 HA -0.08 -0.07 0.44 -0.75 4.32 3.85 2dlkA1 LYS 29 HB2 0.06 0.12 0.04 -0.04 1.87 2.05 2dlkA1 LYS 29 HB3 0.17 -0.00 0.02 -0.04 1.79 1.94 2dlkA1 LYS 29 HG2 0.41 -0.11 0.02 -0.04 1.46 1.74 2dlkA1 LYS 29 HG3 0.14 0.30 -0.04 -0.04 1.46 1.83 2dlkA1 LYS 29 HD2 0.13 0.02 -0.00 -0.04 1.69 1.79 2dlkA1 LYS 29 HD3 0.19 -0.11 -0.00 -0.04 1.68 1.72 2dlkA1 LYS 29 HE2 0.07 0.00 -0.07 -0.04 2.99 2.96 2dlkA1 LYS 29 HE3 0.06 -0.03 -0.30 -0.04 2.99 2.69 2dlkA1 LYS 30 H 0.01 0.50 -0.22 -0.55 8.42 8.15 2dlkA1 LYS 30 HA -0.03 0.11 0.38 -0.75 4.32 4.03 2dlkA1 LYS 30 HB2 -0.01 0.00 0.09 -0.04 1.87 1.92 2dlkA1 LYS 30 HB3 0.03 0.03 0.09 -0.04 1.79 1.89 2dlkA1 LYS 30 HG2 -0.08 0.02 0.03 -0.04 1.46 1.38 2dlkA1 LYS 30 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 2dlkA1 LYS 30 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 2dlkA1 LYS 30 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2dlkA1 LYS 30 HE2 0.05 0.08 -0.07 -0.04 2.99 3.01 2dlkA1 LYS 30 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 2dlkA1 TYR 31 H 0.09 0.20 -0.54 -0.55 8.29 7.50 2dlkA1 TYR 31 HA -0.10 0.14 0.79 -0.75 4.56 4.63 2dlkA1 TYR 31 HB2 0.03 0.15 0.26 -0.04 3.06 3.45 2dlkA1 TYR 31 HB3 0.00 -0.05 0.03 -0.04 2.98 2.92 2dlkA1 TYR 31 HD2 -0.19 0.01 -0.08 -0.04 7.15 6.85 2dlkA1 TYR 31 HE2 -0.28 -0.03 -0.02 -0.04 6.85 6.48 2dlkA1 GLN 32 H -0.09 0.49 0.26 -0.55 8.47 8.59 2dlkA1 GLN 32 HA -0.06 0.05 0.48 -0.75 4.36 4.08 2dlkA1 GLN 32 HB2 -0.89 0.05 0.18 -0.04 2.15 1.44 2dlkA1 GLN 32 HB3 -0.33 -0.03 0.03 -0.04 2.02 1.65 2dlkA1 GLN 32 HG2 0.01 -0.02 0.15 -0.04 2.40 2.50 2dlkA1 GLN 32 HG3 0.12 -0.04 0.06 -0.04 2.39 2.48 2dlkA1 GLN 32 HE21 0.09 -0.03 -0.07 -0.04 6.97 6.92 2dlkA1 GLN 32 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.69 2dlkA1 HIS 33 H -0.42 0.23 0.07 -0.55 8.41 7.75 2dlkA1 HIS 33 HA -0.25 0.04 0.54 -0.75 4.63 4.21 2dlkA1 HIS 33 HB2 -0.10 0.11 0.19 -0.04 3.26 3.43 2dlkA1 HIS 33 HB3 -0.14 -0.02 0.14 -0.04 3.20 3.14 2dlkA1 HIS 33 HD2 0.12 -0.05 0.02 -0.04 6.97 7.01 2dlkA1 HIS 33 HE1 -0.17 -0.00 -0.05 -0.04 7.75 7.48 2dlkA1 ILE 34 H -0.05 0.07 -1.37 -0.55 8.25 6.35 2dlkA1 ILE 34 HA -0.07 0.01 0.25 -0.75 4.18 3.62 2dlkA1 ILE 34 HB -0.10 0.20 0.06 -0.04 1.89 2.02 2dlkA1 ILE 34 HG12 -0.09 -0.12 0.00 -0.04 1.49 1.24 2dlkA1 ILE 34 HG13 -0.05 -0.08 -0.15 -0.04 1.21 0.89 2dlkA1 ILE 34 HG23 0.01 -0.04 -0.05 -0.04 0.93 0.81 2dlkA1 ILE 34 HD13 -0.13 -0.05 0.15 -0.04 0.88 0.81 2dlkA1 HIS 35 H 0.11 0.02 -0.58 -0.55 8.41 7.41 2dlkA1 HIS 35 HA -0.03 -0.03 0.34 -0.75 4.63 4.15 2dlkA1 HIS 35 HB2 -0.02 -0.07 0.11 -0.04 3.26 3.23 2dlkA1 HIS 35 HB3 -0.03 -0.03 0.06 -0.04 3.20 3.16 2dlkA1 HIS 35 HD2 -0.03 0.14 0.02 -0.04 6.97 7.06 2dlkA1 HIS 35 HE1 -0.21 -0.10 -0.09 -0.04 7.75 7.30 2dlkA1 GLN 36 H 0.08 0.01 0.16 -0.55 8.47 8.18 2dlkA1 GLN 36 HA -0.06 0.09 0.62 -0.75 4.36 4.27 2dlkA1 GLN 36 HB2 -0.08 0.02 0.10 -0.04 2.15 2.16 2dlkA1 GLN 36 HB3 -0.04 -0.02 0.15 -0.04 2.02 2.07 2dlkA1 GLN 36 HG2 0.02 -0.08 0.18 -0.04 2.40 2.47 2dlkA1 GLN 36 HG3 -0.03 0.10 0.02 -0.04 2.39 2.45 2dlkA1 GLN 36 HE21 -0.02 -0.01 0.07 -0.04 6.97 6.98 2dlkA1 GLN 36 HE22 -0.04 -0.03 0.05 -0.04 7.69 7.63 2dlkA1 LYS 37 H -0.08 0.06 0.18 -0.55 8.42 8.03 2dlkA1 LYS 37 HA 0.14 0.06 0.35 -0.75 4.32 4.12 2dlkA1 LYS 37 HB2 -0.11 0.03 0.16 -0.04 1.87 1.90 2dlkA1 LYS 37 HB3 -0.23 -0.03 -0.01 -0.04 1.79 1.48 2dlkA1 LYS 37 HG2 -0.27 0.12 0.13 -0.04 1.46 1.39 2dlkA1 LYS 37 HG3 -0.35 -0.01 0.11 -0.04 1.46 1.17 2dlkA1 LYS 37 HD2 -0.26 -0.00 0.03 -0.04 1.69 1.41 2dlkA1 LYS 37 HD3 -0.16 -0.02 0.00 -0.04 1.68 1.46 2dlkA1 LYS 37 HE2 -0.71 -0.03 0.02 -0.04 2.99 2.24 2dlkA1 LYS 37 HE3 -0.31 -0.02 -0.01 -0.04 2.99 2.60 2dlkA1 SER 38 H -0.03 0.14 0.19 -0.55 8.46 8.22 2dlkA1 SER 38 HA -0.36 0.18 0.80 -0.75 4.49 4.36 2dlkA1 SER 38 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.86 2dlkA1 SER 38 HB3 0.01 0.12 -0.15 -0.04 3.93 3.87 2dlkA1 PHE 39 H -0.02 0.36 0.19 -0.55 8.34 8.32 2dlkA1 PHE 39 HA 0.06 0.18 1.00 -0.75 4.62 5.11 2dlkA1 PHE 39 HB2 0.19 0.06 0.15 -0.04 3.15 3.51 2dlkA1 PHE 39 HB3 0.12 0.04 0.02 -0.04 3.06 3.20 2dlkA1 PHE 39 HD2 0.07 0.05 -0.25 -0.04 7.28 7.10 2dlkA1 PHE 39 HE2 -0.00 -0.10 -0.12 -0.04 7.38 7.11 2dlkA1 PHE 39 HZ -0.01 0.00 -0.08 -0.04 7.32 7.20 2dlkA1 SER 40 H 0.22 0.20 0.17 -0.55 8.46 8.50 2dlkA1 SER 40 HA 0.11 0.23 1.08 -0.75 4.49 5.16 2dlkA1 SER 40 HB2 0.07 0.10 0.04 -0.04 3.95 4.12 2dlkA1 SER 40 HB3 0.10 -0.05 -0.08 -0.04 3.93 3.85 2dlkA1 CYS 41 H 0.09 0.63 0.27 -0.55 8.50 8.94 2dlkA1 CYS 41 HA 0.19 0.12 0.57 -0.75 4.58 4.71 2dlkA1 CYS 41 HB2 0.20 0.03 0.07 -0.04 2.97 3.22 2dlkA1 CYS 41 HB3 0.12 -0.08 0.21 -0.04 2.97 3.18 2dlkA1 PRO 42 HA 0.04 0.11 0.35 -0.51 4.44 4.43 2dlkA1 PRO 42 HB2 -0.00 0.03 0.10 -0.04 2.28 2.36 2dlkA1 PRO 42 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2dlkA1 PRO 42 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.99 2dlkA1 PRO 42 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 2dlkA1 PRO 42 HD2 0.14 0.04 0.21 -0.04 3.68 4.03 2dlkA1 PRO 42 HD3 0.10 0.22 0.24 -0.04 3.65 4.17 2dlkA1 GLU 43 H 0.04 -0.03 -0.89 -0.55 8.60 7.17 2dlkA1 GLU 43 HA -0.03 0.28 0.89 -0.75 4.29 4.68 2dlkA1 GLU 43 HB2 -0.22 0.09 -0.03 -0.04 2.09 1.89 2dlkA1 GLU 43 HB3 0.01 -0.09 0.05 -0.04 1.99 1.93 2dlkA1 GLU 43 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 2dlkA1 GLU 43 HG3 0.01 -0.20 -0.10 -0.04 2.34 2.01 2dlkA1 PRO 44 HA 0.02 0.15 0.42 -0.51 4.44 4.53 2dlkA1 PRO 44 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 2dlkA1 PRO 44 HB3 0.02 0.08 0.08 -0.04 2.02 2.15 2dlkA1 PRO 44 HG2 0.01 -0.08 0.15 -0.04 2.03 2.07 2dlkA1 PRO 44 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 2dlkA1 PRO 44 HD2 -0.01 0.06 0.26 -0.04 3.68 3.96 2dlkA1 PRO 44 HD3 0.00 0.30 0.22 -0.04 3.65 4.13 2dlkA1 ALA 45 H 0.03 0.13 0.01 -0.55 8.40 8.02 2dlkA1 ALA 45 HA 0.03 0.12 0.36 -0.75 4.34 4.10 2dlkA1 ALA 45 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 2dlkA1 CYS 46 H 0.07 -0.07 -0.52 -0.55 8.50 7.44 2dlkA1 CYS 46 HA 0.12 0.11 0.40 -0.75 4.58 4.46 2dlkA1 CYS 46 HB2 0.23 -0.02 0.02 -0.04 2.97 3.16 2dlkA1 CYS 46 HB3 0.17 0.01 0.07 -0.04 2.97 3.17 2dlkA1 GLY 47 H 0.06 0.42 -0.10 -0.55 8.43 8.27 2dlkA1 GLY 47 HA2 0.03 0.05 0.34 -0.51 4.01 3.91 2dlkA1 GLY 47 HA3 0.02 0.07 0.30 -0.51 4.01 3.89 2dlkA1 LYS 48 H 0.04 -0.06 -0.35 -0.55 8.42 7.50 2dlkA1 LYS 48 HA -0.16 0.20 0.74 -0.75 4.32 4.35 2dlkA1 LYS 48 HB2 -0.03 0.04 -0.04 -0.04 1.87 1.81 2dlkA1 LYS 48 HB3 -0.23 -0.08 -0.07 -0.04 1.79 1.37 2dlkA1 LYS 48 HG2 -0.96 0.03 -0.00 -0.04 1.46 0.48 2dlkA1 LYS 48 HG3 -0.27 0.05 0.10 -0.04 1.46 1.30 2dlkA1 LYS 48 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.53 2dlkA1 LYS 48 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 2dlkA1 LYS 48 HE2 0.03 0.09 -0.00 -0.04 2.99 3.07 2dlkA1 LYS 48 HE3 0.13 -0.02 -0.00 -0.04 2.99 3.05 2dlkA1 SER 49 H -0.47 0.23 0.22 -0.55 8.46 7.89 2dlkA1 SER 49 HA -0.09 0.24 1.02 -0.75 4.49 4.90 2dlkA1 SER 49 HB2 -0.04 0.01 0.03 -0.04 3.95 3.91 2dlkA1 SER 49 HB3 -0.06 0.04 -0.14 -0.04 3.93 3.73 2dlkA1 PHE 50 H 0.19 0.78 0.31 -0.55 8.34 9.06 2dlkA1 PHE 50 HA 0.14 0.15 0.87 -0.75 4.62 5.02 2dlkA1 PHE 50 HB2 0.26 0.02 0.04 -0.04 3.15 3.43 2dlkA1 PHE 50 HB3 0.33 -0.10 0.05 -0.04 3.06 3.31 2dlkA1 PHE 50 HD2 -0.04 -0.02 -0.16 -0.04 7.28 7.03 2dlkA1 PHE 50 HE2 -0.41 0.00 -0.13 -0.04 7.38 6.80 2dlkA1 PHE 50 HZ -0.52 0.02 -0.08 -0.04 7.32 6.69 2dlkA1 ASN 51 H 0.38 0.22 0.13 -0.55 8.53 8.72 2dlkA1 ASN 51 HA -0.01 0.16 0.64 -0.75 4.76 4.79 2dlkA1 ASN 51 HB2 0.23 -0.02 0.14 -0.04 2.88 3.19 2dlkA1 ASN 51 HB3 -0.17 0.04 0.22 -0.04 2.79 2.83 2dlkA1 ASN 51 HD21 -0.03 -0.01 0.06 -0.04 7.03 7.01 2dlkA1 ASN 51 HD22 -0.01 0.03 0.01 -0.04 7.74 7.74 2dlkA1 PHE 52 H 0.60 0.07 -0.72 -0.55 8.34 7.73 2dlkA1 PHE 52 HA 0.20 0.23 0.83 -0.75 4.62 5.13 2dlkA1 PHE 52 HB2 -0.05 -0.04 0.04 -0.04 3.15 3.05 2dlkA1 PHE 52 HB3 -0.15 -0.09 0.02 -0.04 3.06 2.80 2dlkA1 PHE 52 HD2 0.14 -0.12 -0.11 -0.04 7.28 7.15 2dlkA1 PHE 52 HE2 0.07 0.01 -0.01 -0.04 7.38 7.41 2dlkA1 PHE 52 HZ 0.05 0.03 0.00 -0.04 7.32 7.35 2dlkA1 LYS 53 H 0.35 0.26 0.11 -0.55 8.42 8.59 2dlkA1 LYS 53 HA -0.48 0.13 0.37 -0.75 4.32 3.59 2dlkA1 LYS 53 HB2 0.14 0.07 0.12 -0.04 1.87 2.16 2dlkA1 LYS 53 HB3 0.01 -0.02 0.08 -0.04 1.79 1.83 2dlkA1 LYS 53 HG2 -0.26 -0.03 -0.04 -0.04 1.46 1.09 2dlkA1 LYS 53 HG3 -0.52 0.05 0.02 -0.04 1.46 0.97 2dlkA1 LYS 53 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 2dlkA1 LYS 53 HD3 -0.07 -0.00 -0.05 -0.04 1.68 1.51 2dlkA1 LYS 53 HE2 -0.11 0.02 -0.01 -0.04 2.99 2.84 2dlkA1 LYS 53 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 2dlkA1 LYS 54 H 0.07 0.11 -0.12 -0.55 8.42 7.93 2dlkA1 LYS 54 HA -0.04 0.11 0.38 -0.75 4.32 4.02 2dlkA1 LYS 54 HB2 -0.05 0.06 0.01 -0.04 1.87 1.85 2dlkA1 LYS 54 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 2dlkA1 LYS 54 HG2 -0.03 -0.20 -0.00 -0.04 1.46 1.19 2dlkA1 LYS 54 HG3 -0.26 0.07 -0.13 -0.04 1.46 1.10 2dlkA1 LYS 54 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 2dlkA1 LYS 54 HD3 -0.11 0.02 -0.00 -0.04 1.68 1.55 2dlkA1 LYS 54 HE2 -0.08 0.00 -0.04 -0.04 2.99 2.84 2dlkA1 LYS 54 HE3 -0.07 0.04 -0.01 -0.04 2.99 2.91 2dlkA1 HIS 55 H 0.06 0.03 -0.43 -0.55 8.41 7.53 2dlkA1 HIS 55 HA -0.13 0.06 0.33 -0.75 4.63 4.14 2dlkA1 HIS 55 HB2 0.24 0.12 0.13 -0.04 3.26 3.70 2dlkA1 HIS 55 HB3 -0.15 0.05 -0.05 -0.04 3.20 3.00 2dlkA1 HIS 55 HD2 -0.06 0.02 -0.03 -0.04 6.97 6.85 2dlkA1 HIS 55 HE1 -0.36 0.04 -0.01 -0.04 7.75 7.38 2dlkA1 LEU 56 H 0.02 0.40 -0.20 -0.55 8.37 8.05 2dlkA1 LEU 56 HA -0.39 0.03 0.30 -0.75 4.35 3.54 2dlkA1 LEU 56 HB2 0.13 -0.01 0.03 -0.04 1.64 1.74 2dlkA1 LEU 56 HB3 -0.14 0.15 0.14 -0.04 1.64 1.75 2dlkA1 LEU 56 HG -0.01 -0.00 -0.31 -0.04 1.64 1.28 2dlkA1 LEU 56 HD13 0.21 -0.01 -0.14 -0.04 0.93 0.96 2dlkA1 LEU 56 HD23 -0.13 -0.00 -0.03 -0.04 0.89 0.68 2dlkA1 LYS 57 H -0.09 0.41 -0.17 -0.55 8.42 8.01 2dlkA1 LYS 57 HA -0.04 0.04 0.38 -0.75 4.32 3.94 2dlkA1 LYS 57 HB2 -0.07 0.03 0.12 -0.04 1.87 1.90 2dlkA1 LYS 57 HB3 -0.05 0.05 0.17 -0.04 1.79 1.92 2dlkA1 LYS 57 HG2 -0.04 0.00 -0.12 -0.04 1.46 1.26 2dlkA1 LYS 57 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 2dlkA1 LYS 57 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2dlkA1 LYS 57 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 2dlkA1 LYS 57 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2dlkA1 LYS 57 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2dlkA1 GLU 58 H -0.06 0.60 -0.02 -0.55 8.60 8.58 2dlkA1 GLU 58 HA -0.04 0.01 0.38 -0.75 4.29 3.88 2dlkA1 GLU 58 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 2dlkA1 GLU 58 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.00 2dlkA1 GLU 58 HG2 -0.03 0.13 0.26 -0.04 2.34 2.66 2dlkA1 GLU 58 HG3 -0.08 0.09 0.02 -0.04 2.34 2.33 2dlkA1 HIS 59 H -0.12 0.56 -0.31 -0.55 8.41 8.00 2dlkA1 HIS 59 HA -0.11 -0.02 0.38 -0.75 4.63 4.13 2dlkA1 HIS 59 HB2 -0.63 -0.04 0.05 -0.04 3.26 2.61 2dlkA1 HIS 59 HB3 -0.41 0.16 0.18 -0.04 3.20 3.08 2dlkA1 HIS 59 HD2 0.22 0.04 -0.10 -0.04 6.97 7.08 2dlkA1 HIS 59 HE1 0.13 0.01 -0.03 -0.04 7.75 7.81 2dlkA1 MET 60 H -0.00 0.61 -0.11 -0.55 8.47 8.42 2dlkA1 MET 60 HA -0.01 -0.05 0.38 -0.75 4.52 4.08 2dlkA1 MET 60 HB2 -0.01 0.22 0.18 -0.04 2.15 2.50 2dlkA1 MET 60 HB3 0.02 -0.06 0.01 -0.04 2.03 1.96 2dlkA1 MET 60 HG2 0.11 0.22 0.10 -0.04 2.63 3.02 2dlkA1 MET 60 HG3 0.03 -0.05 0.01 -0.04 2.56 2.52 2dlkA1 MET 60 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 2dlkA1 LYS 61 H -0.06 0.40 -0.32 -0.55 8.42 7.88 2dlkA1 LYS 61 HA -0.03 -0.03 0.31 -0.75 4.32 3.82 2dlkA1 LYS 61 HB2 -0.06 0.19 0.15 -0.04 1.87 2.11 2dlkA1 LYS 61 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 2dlkA1 LYS 61 HG2 -0.04 0.15 0.14 -0.04 1.46 1.67 2dlkA1 LYS 61 HG3 -0.03 -0.07 0.12 -0.04 1.46 1.43 2dlkA1 LYS 61 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 2dlkA1 LYS 61 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 2dlkA1 LYS 61 HE2 -0.03 -0.00 -0.08 -0.04 2.99 2.84 2dlkA1 LYS 61 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2dlkA1 LEU 62 H -0.15 0.36 -0.28 -0.55 8.37 7.75 2dlkA1 LEU 62 HA -0.09 -0.01 0.40 -0.75 4.35 3.90 2dlkA1 LEU 62 HB2 -0.37 0.09 0.17 -0.04 1.64 1.49 2dlkA1 LEU 62 HB3 -0.18 -0.05 0.03 -0.04 1.64 1.40 2dlkA1 LEU 62 HG -0.11 0.06 0.11 -0.04 1.64 1.65 2dlkA1 LEU 62 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.85 2dlkA1 LEU 62 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 2dlkA1 HIS 63 H -0.28 0.24 -0.01 -0.55 8.41 7.81 2dlkA1 HIS 63 HA -0.05 -0.04 0.38 -0.75 4.63 4.17 2dlkA1 HIS 63 HB2 -0.10 0.13 0.21 -0.04 3.26 3.46 2dlkA1 HIS 63 HB3 -0.03 -0.00 -0.00 -0.04 3.20 3.11 2dlkA1 HIS 63 HD2 -0.21 -0.01 -0.03 -0.04 6.97 6.67 2dlkA1 HIS 63 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.71 2dlkA1 SER 64 H 0.03 0.54 -0.26 -0.55 8.46 8.22 2dlkA1 SER 64 HA 0.02 -0.02 0.27 -0.75 4.49 4.01 2dlkA1 SER 64 HB2 0.00 -0.09 0.02 -0.04 3.95 3.85 2dlkA1 SER 64 HB3 -0.01 0.22 0.10 -0.04 3.93 4.20 2dlkA1 ASP 65 H -0.01 0.41 -0.35 -0.55 8.40 7.90 2dlkA1 ASP 65 HA 0.00 -0.10 0.32 -0.75 4.63 4.11 2dlkA1 ASP 65 HB2 -0.01 0.20 0.16 -0.04 2.71 3.02 2dlkA1 ASP 65 HB3 -0.00 -0.12 0.02 -0.04 2.70 2.56 2dlkA1 THR 66 H 0.03 0.52 -0.27 -0.55 8.28 8.01 2dlkA1 THR 66 HA 0.02 -0.03 0.74 -0.75 4.39 4.37 2dlkA1 THR 66 HB 0.03 -0.03 0.00 -0.04 4.32 4.28 2dlkA1 THR 66 HG23 0.03 -0.04 0.01 -0.04 1.22 1.18 2dlkA1 ARG 67 H 0.02 0.08 0.26 -0.55 8.46 8.28 2dlkA1 ARG 67 HA 0.02 0.20 0.89 -0.75 4.34 4.70 2dlkA1 ARG 67 HB2 0.02 0.11 0.04 -0.04 1.90 2.02 2dlkA1 ARG 67 HB3 0.03 -0.06 0.07 -0.04 1.80 1.80 2dlkA1 ARG 67 HG2 0.06 -0.00 -0.03 -0.04 1.67 1.66 2dlkA1 ARG 67 HG3 0.03 0.02 0.13 -0.04 1.67 1.81 2dlkA1 ARG 67 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 2dlkA1 ARG 67 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.18 2dlkA1 ASP 68 H 0.04 0.25 0.21 -0.55 8.40 8.35 2dlkA1 ASP 68 HA 0.06 0.11 0.67 -0.75 4.63 4.72 2dlkA1 ASP 68 HB2 0.02 0.00 -0.13 -0.04 2.71 2.56 2dlkA1 ASP 68 HB3 0.03 0.05 -0.06 -0.04 2.70 2.68 2dlkA1 TYR 69 H 0.14 0.19 0.15 -0.55 8.29 8.22 2dlkA1 TYR 69 HA -0.01 0.13 0.96 -0.75 4.56 4.88 2dlkA1 TYR 69 HB2 -0.01 -0.03 0.07 -0.04 3.06 3.05 2dlkA1 TYR 69 HB3 -0.03 0.27 0.16 -0.04 2.98 3.34 2dlkA1 TYR 69 HD2 -0.04 0.11 0.01 -0.04 7.15 7.19 2dlkA1 TYR 69 HE2 -0.04 0.01 0.01 -0.04 6.85 6.79 2dlkA1 ILE 70 H -0.44 0.15 0.18 -0.55 8.25 7.59 2dlkA1 ILE 70 HA -0.10 0.08 0.35 -0.75 4.18 3.76 2dlkA1 ILE 70 HB -0.14 0.03 0.06 -0.04 1.89 1.79 2dlkA1 ILE 70 HG12 -0.63 -0.05 0.15 -0.04 1.49 0.91 2dlkA1 ILE 70 HG13 -0.34 0.02 -0.06 -0.04 1.21 0.80 2dlkA1 ILE 70 HG23 -0.14 0.01 0.06 -0.04 0.93 0.82 2dlkA1 ILE 70 HD13 -0.19 0.01 0.01 -0.04 0.88 0.67 2dlkA1 CYS 71 H -0.31 -0.05 -0.28 -0.55 8.50 7.31 2dlkA1 CYS 71 HA -0.03 0.20 0.79 -0.75 4.58 4.79 2dlkA1 CYS 71 HB2 -0.04 -0.03 0.03 -0.04 2.97 2.89 2dlkA1 CYS 71 HB3 0.24 -0.03 -0.04 -0.04 2.97 3.11 2dlkA1 GLU 72 H -0.03 0.30 0.19 -0.55 8.60 8.52 2dlkA1 GLU 72 HA -0.02 0.07 0.54 -0.75 4.29 4.13 2dlkA1 GLU 72 HB2 0.04 0.22 -0.35 -0.04 2.09 1.96 2dlkA1 GLU 72 HB3 0.03 -0.03 -0.10 -0.04 1.99 1.85 2dlkA1 GLU 72 HG2 0.08 -0.29 0.08 -0.04 2.34 2.17 2dlkA1 GLU 72 HG3 0.06 0.06 0.15 -0.04 2.34 2.57 2dlkA1 PHE 73 H 0.10 0.14 0.12 -0.55 8.34 8.15 2dlkA1 PHE 73 HA 0.02 0.15 0.46 -0.75 4.62 4.50 2dlkA1 PHE 73 HB2 0.01 -0.05 0.16 -0.04 3.15 3.23 2dlkA1 PHE 73 HB3 0.01 0.07 -0.05 -0.04 3.06 3.05 2dlkA1 PHE 73 HD2 0.01 0.02 0.02 -0.04 7.28 7.29 2dlkA1 PHE 73 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 2dlkA1 PHE 73 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 2dlkA1 SER 74 H 0.16 0.03 0.01 -0.55 8.46 8.11 2dlkA1 SER 74 HA 0.08 0.04 0.32 -0.75 4.49 4.18 2dlkA1 SER 74 HB2 0.06 -0.02 0.11 -0.04 3.95 4.06 2dlkA1 SER 74 HB3 0.06 -0.03 0.01 -0.04 3.93 3.93 2dlkA1 GLY 75 H 0.06 -0.03 -0.72 -0.55 8.43 7.19 2dlkA1 GLY 75 HA2 0.04 0.23 0.91 -0.51 4.01 4.68 2dlkA1 GLY 75 HA3 0.03 -0.07 0.23 -0.51 4.01 3.69 2dlkA1 PRO 76 HA 0.01 0.04 0.52 -0.51 4.44 4.50 2dlkA1 PRO 76 HB2 0.04 -0.00 0.00 -0.04 2.28 2.28 2dlkA1 PRO 76 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 2dlkA1 PRO 76 HG2 0.04 -0.03 0.13 -0.04 2.03 2.13 2dlkA1 PRO 76 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 2dlkA1 PRO 76 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 2dlkA1 PRO 76 HD3 0.08 0.43 -0.04 -0.04 3.65 4.07 2dlkA1 SER 77 H -0.01 0.12 0.28 -0.55 8.46 8.30 2dlkA1 SER 77 HA 0.00 0.05 0.49 -0.75 4.49 4.28 2dlkA1 SER 77 HB2 -0.02 0.05 0.19 -0.04 3.95 4.13 2dlkA1 SER 77 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 2dlkA1 SER 78 H 0.00 0.20 0.24 -0.55 8.46 8.35 2dlkA1 SER 78 HA 0.00 0.16 0.89 -0.75 4.49 4.78 2dlkA1 SER 78 HB2 0.01 0.07 -0.08 -0.04 3.95 3.91 2dlkA1 SER 78 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2dlkA1 GLY 79 H 0.00 0.17 0.05 -0.55 8.43 8.11 2dlkA1 GLY 79 HA2 0.00 0.05 0.16 -0.51 4.01 3.71 2dlkA1 GLY 79 HA3 -0.00 0.26 0.70 -0.51 4.01 4.45