============================================================================= 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 -11.561 4.569 1.539 -99.200 -91.000 PHE 19 1.000 -23.684 2.243 0.849 -99.200 -91.000 TYR 24 0.840 -30.044 5.888 -2.053 -99.200 -91.000 HIS 27 0.900 -24.994 11.985 -2.871 -99.200 -91.000 HIS 28 0.900 -20.457 5.771 1.850 -99.200 -91.000 TYR 31 0.840 -22.832 14.468 -0.862 -99.200 -91.000 HIS 33 0.900 -15.264 6.238 1.826 -99.200 -91.000 HIS 35 0.900 -8.558 13.862 1.597 -99.200 -91.000 PHE 39 1.000 -4.200 8.514 -2.322 -99.200 -91.000 PHE 50 1.000 5.329 5.473 0.902 -99.200 -91.000 PHE 52 1.000 3.020 13.364 6.423 -99.200 -91.000 HIS 55 0.900 6.221 12.295 3.046 -99.200 -91.000 HIS 59 0.900 7.178 4.650 -3.455 -99.200 -91.000 HIS 63 0.900 7.711 1.533 -7.476 -99.200 -91.000 TYR 69 0.840 17.679 14.042 -25.234 -99.200 -91.000 PHE 73 1.000 23.071 26.714 -25.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA10 GLY 1 HA2 0.00 0.01 0.17 -0.51 4.01 3.68 2dlkA10 GLY 1 HA3 0.00 -0.08 0.16 -0.51 4.01 3.58 2dlkA10 SER 2 H 0.00 0.11 0.08 -0.55 8.46 8.11 2dlkA10 SER 2 HA 0.00 -0.01 0.30 -0.75 4.49 4.03 2dlkA10 SER 2 HB2 0.00 0.25 0.06 -0.04 3.95 4.22 2dlkA10 SER 2 HB3 0.00 -0.05 0.16 -0.04 3.93 4.00 2dlkA10 SER 3 H 0.00 -0.00 -0.13 -0.55 8.46 7.78 2dlkA10 SER 3 HA 0.01 0.18 0.61 -0.75 4.49 4.53 2dlkA10 SER 3 HB2 0.00 -0.07 -0.00 -0.04 3.95 3.85 2dlkA10 SER 3 HB3 0.01 0.03 -0.16 -0.04 3.93 3.76 2dlkA10 GLY 4 H 0.01 0.20 0.07 -0.55 8.43 8.17 2dlkA10 GLY 4 HA2 0.00 0.07 0.76 -0.51 4.01 4.33 2dlkA10 GLY 4 HA3 0.00 0.10 0.23 -0.51 4.01 3.83 2dlkA10 SER 5 H 0.00 0.19 0.10 -0.55 8.46 8.21 2dlkA10 SER 5 HA 0.01 0.07 0.35 -0.75 4.49 4.16 2dlkA10 SER 5 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 2dlkA10 SER 5 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2dlkA10 SER 6 H -0.00 0.05 -0.13 -0.55 8.46 7.84 2dlkA10 SER 6 HA 0.01 0.16 0.94 -0.75 4.49 4.84 2dlkA10 SER 6 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.86 2dlkA10 SER 6 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.94 2dlkA10 GLY 7 H 0.01 0.14 0.07 -0.55 8.43 8.11 2dlkA10 GLY 7 HA2 0.03 -0.03 0.25 -0.51 4.01 3.74 2dlkA10 GLY 7 HA3 0.00 0.15 0.66 -0.51 4.01 4.32 2dlkA10 MET 8 H 0.07 0.38 0.08 -0.55 8.47 8.45 2dlkA10 MET 8 HA 0.05 0.25 0.91 -0.75 4.52 4.98 2dlkA10 MET 8 HB2 0.09 0.01 0.10 -0.04 2.15 2.31 2dlkA10 MET 8 HB3 0.08 0.06 0.01 -0.04 2.03 2.14 2dlkA10 MET 8 HG2 0.04 0.02 0.03 -0.04 2.63 2.68 2dlkA10 MET 8 HG3 0.04 0.12 -0.31 -0.04 2.56 2.37 2dlkA10 MET 8 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.08 2dlkA10 PRO 9 HA 0.08 0.15 0.55 -0.51 4.44 4.71 2dlkA10 PRO 9 HB2 0.06 0.08 -0.12 -0.04 2.28 2.26 2dlkA10 PRO 9 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 2dlkA10 PRO 9 HG2 0.05 0.02 -0.02 -0.04 2.03 2.03 2dlkA10 PRO 9 HG3 0.03 0.07 0.02 -0.04 2.03 2.11 2dlkA10 PRO 9 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 2dlkA10 PRO 9 HD3 0.03 0.17 0.07 -0.04 3.65 3.88 2dlkA10 CYS 10 H 0.16 0.53 0.28 -0.55 8.50 8.92 2dlkA10 CYS 10 HA 0.20 0.01 0.55 -0.75 4.58 4.59 2dlkA10 CYS 10 HB2 0.37 0.03 0.10 -0.04 2.97 3.44 2dlkA10 CYS 10 HB3 0.25 -0.04 0.21 -0.04 2.97 3.36 2dlkA10 ASP 11 H 0.10 0.20 0.19 -0.55 8.40 8.34 2dlkA10 ASP 11 HA 0.04 0.05 0.24 -0.75 4.63 4.20 2dlkA10 ASP 11 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 2dlkA10 ASP 11 HB3 0.05 -0.07 0.09 -0.04 2.70 2.73 2dlkA10 PHE 12 H 0.13 -0.11 -0.59 -0.55 8.34 7.22 2dlkA10 PHE 12 HA -0.10 0.08 0.42 -0.75 4.62 4.27 2dlkA10 PHE 12 HB2 -0.47 -0.08 0.06 -0.04 3.15 2.62 2dlkA10 PHE 12 HB3 -0.21 -0.08 0.02 -0.04 3.06 2.74 2dlkA10 PHE 12 HD2 -0.20 0.03 -0.04 -0.04 7.28 7.03 2dlkA10 PHE 12 HE2 -0.06 -0.01 0.07 -0.04 7.38 7.34 2dlkA10 PHE 12 HZ -0.05 -0.03 0.09 -0.04 7.32 7.29 2dlkA10 PRO 13 HA 0.03 0.07 0.47 -0.51 4.44 4.50 2dlkA10 PRO 13 HB2 -0.03 0.01 0.01 -0.04 2.28 2.22 2dlkA10 PRO 13 HB3 -0.07 0.06 0.14 -0.04 2.02 2.10 2dlkA10 PRO 13 HG2 -0.28 0.02 0.12 -0.04 2.03 1.85 2dlkA10 PRO 13 HG3 -0.25 0.06 0.11 -0.04 2.03 1.90 2dlkA10 PRO 13 HD2 -1.23 0.04 0.26 -0.04 3.68 2.72 2dlkA10 PRO 13 HD3 -0.34 0.23 0.27 -0.04 3.65 3.77 2dlkA10 GLY 14 H 0.07 0.16 0.12 -0.55 8.43 8.23 2dlkA10 GLY 14 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 2dlkA10 GLY 14 HA3 0.12 0.16 0.55 -0.51 4.01 4.33 2dlkA10 CYS 15 H 0.28 0.47 -0.74 -0.55 8.50 7.96 2dlkA10 CYS 15 HA 0.17 0.02 0.27 -0.75 4.58 4.28 2dlkA10 CYS 15 HB2 0.36 0.04 0.00 -0.04 2.97 3.33 2dlkA10 CYS 15 HB3 0.27 0.11 0.05 -0.04 2.97 3.36 2dlkA10 GLY 16 H 0.12 0.12 -0.38 -0.55 8.43 7.75 2dlkA10 GLY 16 HA2 0.05 -0.02 0.25 -0.51 4.01 3.77 2dlkA10 GLY 16 HA3 0.04 0.11 0.37 -0.51 4.01 4.03 2dlkA10 ARG 17 H 0.12 0.07 -0.09 -0.55 8.46 8.01 2dlkA10 ARG 17 HA -0.12 0.23 0.93 -0.75 4.34 4.63 2dlkA10 ARG 17 HB2 0.22 -0.07 -0.02 -0.04 1.90 1.98 2dlkA10 ARG 17 HB3 -0.14 -0.00 -0.07 -0.04 1.80 1.55 2dlkA10 ARG 17 HG2 -0.07 0.07 -0.05 -0.04 1.67 1.58 2dlkA10 ARG 17 HG3 0.08 0.14 -0.25 -0.04 1.67 1.60 2dlkA10 ARG 17 HD2 -0.10 -0.04 -0.05 -0.04 3.22 2.99 2dlkA10 ARG 17 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 2dlkA10 ILE 18 H -0.44 0.25 0.15 -0.55 8.25 7.65 2dlkA10 ILE 18 HA 0.01 0.26 0.87 -0.75 4.18 4.56 2dlkA10 ILE 18 HB -0.16 -0.00 -0.03 -0.04 1.89 1.65 2dlkA10 ILE 18 HG12 -0.01 0.01 -0.25 -0.04 1.49 1.21 2dlkA10 ILE 18 HG13 -0.06 -0.07 -0.60 -0.04 1.21 0.44 2dlkA10 ILE 18 HG23 -0.03 -0.01 -0.35 -0.04 0.93 0.50 2dlkA10 ILE 18 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.68 2dlkA10 PHE 19 H 0.19 0.69 0.19 -0.55 8.34 8.86 2dlkA10 PHE 19 HA -0.05 0.12 0.86 -0.75 4.62 4.80 2dlkA10 PHE 19 HB2 0.04 0.06 0.01 -0.04 3.15 3.22 2dlkA10 PHE 19 HB3 0.01 -0.08 0.03 -0.04 3.06 2.98 2dlkA10 PHE 19 HD2 -0.00 0.04 -0.17 -0.04 7.28 7.11 2dlkA10 PHE 19 HE2 -0.13 0.01 -0.17 -0.04 7.38 7.05 2dlkA10 PHE 19 HZ -0.78 0.03 -0.08 -0.04 7.32 6.44 2dlkA10 SER 20 H 0.03 0.17 0.14 -0.55 8.46 8.25 2dlkA10 SER 20 HA 0.04 0.05 0.55 -0.75 4.49 4.37 2dlkA10 SER 20 HB2 -0.00 0.04 0.04 -0.04 3.95 3.99 2dlkA10 SER 20 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 2dlkA10 ASN 21 H 0.06 0.04 0.02 -0.55 8.53 8.10 2dlkA10 ASN 21 HA 0.07 0.19 0.74 -0.75 4.76 5.01 2dlkA10 ASN 21 HB2 0.22 -0.05 0.08 -0.04 2.88 3.09 2dlkA10 ASN 21 HB3 0.17 -0.02 0.05 -0.04 2.79 2.95 2dlkA10 ASN 21 HD21 0.06 0.01 0.02 -0.04 7.03 7.07 2dlkA10 ASN 21 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 2dlkA10 ARG 22 H 0.07 0.22 0.17 -0.55 8.46 8.37 2dlkA10 ARG 22 HA 0.06 0.17 0.40 -0.75 4.34 4.23 2dlkA10 ARG 22 HB2 0.05 0.09 0.16 -0.04 1.90 2.16 2dlkA10 ARG 22 HB3 0.04 -0.05 0.13 -0.04 1.80 1.88 2dlkA10 ARG 22 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.58 2dlkA10 ARG 22 HG3 0.04 0.09 0.03 -0.04 1.67 1.79 2dlkA10 ARG 22 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 2dlkA10 ARG 22 HD3 0.03 0.03 -0.03 -0.04 3.22 3.20 2dlkA10 GLN 23 H 0.06 0.14 0.01 -0.55 8.47 8.13 2dlkA10 GLN 23 HA 0.01 0.09 0.33 -0.75 4.36 4.03 2dlkA10 GLN 23 HB2 0.04 -0.07 0.07 -0.04 2.15 2.15 2dlkA10 GLN 23 HB3 -0.08 0.08 -0.05 -0.04 2.02 1.93 2dlkA10 GLN 23 HG2 0.02 -0.04 0.09 -0.04 2.40 2.43 2dlkA10 GLN 23 HG3 0.00 0.05 0.03 -0.04 2.39 2.44 2dlkA10 GLN 23 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2dlkA10 GLN 23 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 2dlkA10 TYR 24 H 0.22 0.02 -0.48 -0.55 8.29 7.51 2dlkA10 TYR 24 HA -0.06 0.06 0.35 -0.75 4.56 4.16 2dlkA10 TYR 24 HB2 0.04 0.02 0.05 -0.04 3.06 3.13 2dlkA10 TYR 24 HB3 0.06 0.06 -0.06 -0.04 2.98 3.00 2dlkA10 TYR 24 HD2 0.01 -0.04 -0.00 -0.04 7.15 7.09 2dlkA10 TYR 24 HE2 -0.02 0.02 -0.00 -0.04 6.85 6.81 2dlkA10 LEU 25 H 0.03 0.35 -0.17 -0.55 8.37 8.03 2dlkA10 LEU 25 HA -0.87 0.01 0.38 -0.75 4.35 3.12 2dlkA10 LEU 25 HB2 -0.05 0.02 0.07 -0.04 1.64 1.65 2dlkA10 LEU 25 HB3 -0.01 0.08 0.24 -0.04 1.64 1.90 2dlkA10 LEU 25 HG -0.01 -0.03 -0.32 -0.04 1.64 1.24 2dlkA10 LEU 25 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 2dlkA10 LEU 25 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 2dlkA10 ASN 26 H -0.01 0.64 -0.03 -0.55 8.53 8.58 2dlkA10 ASN 26 HA 0.01 0.03 0.36 -0.75 4.76 4.40 2dlkA10 ASN 26 HB2 0.02 -0.02 0.03 -0.04 2.88 2.87 2dlkA10 ASN 26 HB3 0.02 0.05 0.07 -0.04 2.79 2.88 2dlkA10 ASN 26 HD21 0.02 -0.00 -0.08 -0.04 7.03 6.93 2dlkA10 ASN 26 HD22 0.01 0.02 -0.06 -0.04 7.74 7.68 2dlkA10 HIS 27 H 0.04 0.64 -0.13 -0.55 8.41 8.42 2dlkA10 HIS 27 HA -0.02 0.01 0.36 -0.75 4.63 4.23 2dlkA10 HIS 27 HB2 -0.17 0.05 0.11 -0.04 3.26 3.21 2dlkA10 HIS 27 HB3 -0.21 0.08 0.08 -0.04 3.20 3.11 2dlkA10 HIS 27 HD2 -0.54 0.01 -0.24 -0.04 6.97 6.15 2dlkA10 HIS 27 HE1 -0.20 0.00 -0.02 -0.04 7.75 7.49 2dlkA10 HIS 28 H 0.03 0.52 -0.30 -0.55 8.41 8.12 2dlkA10 HIS 28 HA -0.01 -0.02 0.44 -0.75 4.63 4.29 2dlkA10 HIS 28 HB2 -0.17 -0.04 0.11 -0.04 3.26 3.13 2dlkA10 HIS 28 HB3 -0.43 0.23 0.26 -0.04 3.20 3.22 2dlkA10 HIS 28 HD2 -0.03 0.02 -0.05 -0.04 6.97 6.86 2dlkA10 HIS 28 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 2dlkA10 LYS 29 H -0.03 0.54 -0.11 -0.55 8.42 8.26 2dlkA10 LYS 29 HA -0.12 -0.06 0.50 -0.75 4.32 3.88 2dlkA10 LYS 29 HB2 0.01 0.11 0.09 -0.04 1.87 2.04 2dlkA10 LYS 29 HB3 0.04 0.01 -0.01 -0.04 1.79 1.80 2dlkA10 LYS 29 HG2 0.12 -0.06 0.01 -0.04 1.46 1.49 2dlkA10 LYS 29 HG3 0.16 0.07 0.06 -0.04 1.46 1.70 2dlkA10 LYS 29 HD2 0.07 -0.05 -0.12 -0.04 1.69 1.55 2dlkA10 LYS 29 HD3 0.04 0.01 -0.06 -0.04 1.68 1.63 2dlkA10 LYS 29 HE2 0.06 -0.07 -0.02 -0.04 2.99 2.92 2dlkA10 LYS 29 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 2dlkA10 LYS 30 H -0.03 0.64 -0.08 -0.55 8.42 8.39 2dlkA10 LYS 30 HA -0.02 0.07 0.29 -0.75 4.32 3.91 2dlkA10 LYS 30 HB2 -0.02 0.07 0.05 -0.04 1.87 1.93 2dlkA10 LYS 30 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 2dlkA10 LYS 30 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 2dlkA10 LYS 30 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.33 2dlkA10 LYS 30 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.52 2dlkA10 LYS 30 HD3 -0.10 0.05 0.05 -0.04 1.68 1.64 2dlkA10 LYS 30 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.89 2dlkA10 LYS 30 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 2dlkA10 TYR 31 H 0.04 0.26 -0.57 -0.55 8.29 7.47 2dlkA10 TYR 31 HA -0.13 0.14 0.79 -0.75 4.56 4.61 2dlkA10 TYR 31 HB2 -0.11 0.13 0.21 -0.04 3.06 3.25 2dlkA10 TYR 31 HB3 -0.06 -0.04 0.02 -0.04 2.98 2.86 2dlkA10 TYR 31 HD2 -0.25 -0.02 -0.12 -0.04 7.15 6.72 2dlkA10 TYR 31 HE2 -0.21 -0.03 -0.03 -0.04 6.85 6.53 2dlkA10 GLN 32 H -0.08 0.46 0.23 -0.55 8.47 8.54 2dlkA10 GLN 32 HA -0.13 0.03 0.49 -0.75 4.36 4.00 2dlkA10 GLN 32 HB2 -0.70 0.14 0.23 -0.04 2.15 1.77 2dlkA10 GLN 32 HB3 -0.42 -0.02 0.05 -0.04 2.02 1.58 2dlkA10 GLN 32 HG2 0.02 -0.05 0.14 -0.04 2.40 2.47 2dlkA10 GLN 32 HG3 0.14 -0.03 0.08 -0.04 2.39 2.54 2dlkA10 GLN 32 HE21 0.10 -0.01 0.02 -0.04 6.97 7.05 2dlkA10 GLN 32 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2dlkA10 HIS 33 H -0.35 0.19 0.11 -0.55 8.41 7.82 2dlkA10 HIS 33 HA -0.24 0.11 0.65 -0.75 4.63 4.39 2dlkA10 HIS 33 HB2 -0.20 -0.03 0.20 -0.04 3.26 3.19 2dlkA10 HIS 33 HB3 -0.20 -0.01 0.17 -0.04 3.20 3.13 2dlkA10 HIS 33 HD2 -0.39 -0.06 -0.04 -0.04 6.97 6.43 2dlkA10 HIS 33 HE1 -0.64 0.01 -0.02 -0.04 7.75 7.05 2dlkA10 ILE 34 H -0.08 0.12 -1.27 -0.55 8.25 6.47 2dlkA10 ILE 34 HA -0.03 0.01 0.24 -0.75 4.18 3.65 2dlkA10 ILE 34 HB -0.11 0.20 0.12 -0.04 1.89 2.06 2dlkA10 ILE 34 HG12 -0.09 -0.11 0.04 -0.04 1.49 1.30 2dlkA10 ILE 34 HG13 -0.02 -0.10 -0.06 -0.04 1.21 1.00 2dlkA10 ILE 34 HG23 -0.04 -0.06 -0.04 -0.04 0.93 0.74 2dlkA10 ILE 34 HD13 -0.09 -0.04 0.16 -0.04 0.88 0.86 2dlkA10 HIS 35 H 0.06 0.07 -0.85 -0.55 8.41 7.15 2dlkA10 HIS 35 HA 0.02 0.12 0.94 -0.75 4.63 4.96 2dlkA10 HIS 35 HB2 -0.01 -0.01 -0.08 -0.04 3.26 3.12 2dlkA10 HIS 35 HB3 -0.02 -0.00 -0.03 -0.04 3.20 3.10 2dlkA10 HIS 35 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 2dlkA10 HIS 35 HE1 0.06 -0.06 0.01 -0.04 7.75 7.72 2dlkA10 GLN 36 H -0.57 0.11 0.16 -0.55 8.47 7.62 2dlkA10 GLN 36 HA 0.04 0.21 0.94 -0.75 4.36 4.80 2dlkA10 GLN 36 HB2 0.02 -0.06 0.14 -0.04 2.15 2.21 2dlkA10 GLN 36 HB3 -0.40 -0.00 -0.00 -0.04 2.02 1.57 2dlkA10 GLN 36 HG2 0.07 0.05 -0.04 -0.04 2.40 2.43 2dlkA10 GLN 36 HG3 0.02 0.07 -0.18 -0.04 2.39 2.25 2dlkA10 GLN 36 HE21 0.11 -0.01 0.02 -0.04 6.97 7.05 2dlkA10 GLN 36 HE22 0.15 -0.03 -0.00 -0.04 7.69 7.76 2dlkA10 LYS 37 H -0.00 0.31 0.19 -0.55 8.42 8.36 2dlkA10 LYS 37 HA -0.07 0.09 0.77 -0.75 4.32 4.35 2dlkA10 LYS 37 HB2 0.05 -0.06 0.13 -0.04 1.87 1.95 2dlkA10 LYS 37 HB3 0.19 0.05 -0.18 -0.04 1.79 1.81 2dlkA10 LYS 37 HG2 0.16 0.04 -0.04 -0.04 1.46 1.57 2dlkA10 LYS 37 HG3 0.09 0.03 -0.20 -0.04 1.46 1.35 2dlkA10 LYS 37 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 2dlkA10 LYS 37 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.58 2dlkA10 LYS 37 HE2 -0.03 -0.04 -0.12 -0.04 2.99 2.76 2dlkA10 LYS 37 HE3 0.07 0.09 -0.12 -0.04 2.99 3.00 2dlkA10 SER 38 H 0.00 0.17 0.16 -0.55 8.46 8.25 2dlkA10 SER 38 HA 0.01 0.10 0.35 -0.75 4.49 4.19 2dlkA10 SER 38 HB2 0.01 -0.06 -0.10 -0.04 3.95 3.76 2dlkA10 SER 38 HB3 -0.05 0.23 0.19 -0.04 3.93 4.27 2dlkA10 PHE 39 H 0.09 -0.02 -0.12 -0.55 8.34 7.73 2dlkA10 PHE 39 HA 0.01 0.08 0.35 -0.75 4.62 4.31 2dlkA10 PHE 39 HB2 0.11 -0.04 0.09 -0.04 3.15 3.27 2dlkA10 PHE 39 HB3 0.09 0.03 -0.07 -0.04 3.06 3.07 2dlkA10 PHE 39 HD2 0.05 -0.04 0.02 -0.04 7.28 7.27 2dlkA10 PHE 39 HE2 0.01 0.03 -0.02 -0.04 7.38 7.35 2dlkA10 PHE 39 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 2dlkA10 SER 40 H 0.18 0.19 0.20 -0.55 8.46 8.48 2dlkA10 SER 40 HA 0.01 0.12 0.92 -0.75 4.49 4.79 2dlkA10 SER 40 HB2 -0.02 0.10 -0.10 -0.04 3.95 3.89 2dlkA10 SER 40 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.82 2dlkA10 CYS 41 H -0.04 0.24 0.06 -0.55 8.50 8.22 2dlkA10 CYS 41 HA 0.11 0.13 0.58 -0.75 4.58 4.66 2dlkA10 CYS 41 HB2 0.12 0.14 0.14 -0.04 2.97 3.33 2dlkA10 CYS 41 HB3 0.05 -0.14 0.18 -0.04 2.97 3.02 2dlkA10 PRO 42 HA 0.00 0.12 0.35 -0.51 4.44 4.39 2dlkA10 PRO 42 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 2dlkA10 PRO 42 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2dlkA10 PRO 42 HG2 -0.02 0.00 0.02 -0.04 2.03 1.99 2dlkA10 PRO 42 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2dlkA10 PRO 42 HD2 0.06 0.02 0.25 -0.04 3.68 3.97 2dlkA10 PRO 42 HD3 0.06 0.30 0.30 -0.04 3.65 4.26 2dlkA10 GLU 43 H -0.00 -0.02 -0.53 -0.55 8.60 7.50 2dlkA10 GLU 43 HA -0.04 0.18 0.57 -0.75 4.29 4.24 2dlkA10 GLU 43 HB2 -0.24 0.07 0.06 -0.04 2.09 1.94 2dlkA10 GLU 43 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 2dlkA10 GLU 43 HG2 0.07 0.02 -0.01 -0.04 2.34 2.37 2dlkA10 GLU 43 HG3 0.01 -0.14 -0.16 -0.04 2.34 2.01 2dlkA10 PRO 44 HA 0.00 0.16 0.39 -0.51 4.44 4.48 2dlkA10 PRO 44 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 2dlkA10 PRO 44 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 2dlkA10 PRO 44 HG2 0.00 -0.10 0.16 -0.04 2.03 2.05 2dlkA10 PRO 44 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 2dlkA10 PRO 44 HD2 -0.02 0.03 0.26 -0.04 3.68 3.91 2dlkA10 PRO 44 HD3 -0.01 0.32 0.29 -0.04 3.65 4.21 2dlkA10 ALA 45 H 0.02 0.10 0.00 -0.55 8.40 7.97 2dlkA10 ALA 45 HA 0.03 0.10 0.34 -0.75 4.34 4.05 2dlkA10 ALA 45 HB3 0.05 -0.00 0.05 -0.04 1.41 1.47 2dlkA10 CYS 46 H 0.09 -0.07 -0.34 -0.55 8.50 7.64 2dlkA10 CYS 46 HA 0.12 0.10 0.38 -0.75 4.58 4.43 2dlkA10 CYS 46 HB2 0.39 0.02 0.01 -0.04 2.97 3.35 2dlkA10 CYS 46 HB3 0.24 -0.10 0.04 -0.04 2.97 3.11 2dlkA10 GLY 47 H 0.06 0.30 -0.16 -0.55 8.43 8.09 2dlkA10 GLY 47 HA2 -0.01 0.08 0.33 -0.51 4.01 3.89 2dlkA10 GLY 47 HA3 -0.01 0.08 0.29 -0.51 4.01 3.87 2dlkA10 LYS 48 H -0.06 0.03 -0.11 -0.55 8.42 7.72 2dlkA10 LYS 48 HA -0.22 0.21 0.99 -0.75 4.32 4.55 2dlkA10 LYS 48 HB2 -0.10 -0.11 0.00 -0.04 1.87 1.63 2dlkA10 LYS 48 HB3 -0.42 -0.00 -0.07 -0.04 1.79 1.26 2dlkA10 LYS 48 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.40 2dlkA10 LYS 48 HG3 0.02 0.38 -0.30 -0.04 1.46 1.53 2dlkA10 LYS 48 HD2 0.24 -0.08 -0.07 -0.04 1.69 1.74 2dlkA10 LYS 48 HD3 0.18 -0.05 -0.04 -0.04 1.68 1.74 2dlkA10 LYS 48 HE2 0.09 0.13 -0.01 -0.04 2.99 3.17 2dlkA10 LYS 48 HE3 0.12 -0.05 -0.02 -0.04 2.99 2.99 2dlkA10 SER 49 H -0.35 0.20 0.13 -0.55 8.46 7.90 2dlkA10 SER 49 HA -0.43 0.12 0.80 -0.75 4.49 4.23 2dlkA10 SER 49 HB2 -0.17 -0.02 0.04 -0.04 3.95 3.76 2dlkA10 SER 49 HB3 -0.13 0.06 -0.00 -0.04 3.93 3.81 2dlkA10 PHE 50 H -0.09 0.45 0.19 -0.55 8.34 8.34 2dlkA10 PHE 50 HA 0.02 0.11 0.85 -0.75 4.62 4.84 2dlkA10 PHE 50 HB2 0.10 0.09 0.02 -0.04 3.15 3.32 2dlkA10 PHE 50 HB3 0.09 -0.14 0.03 -0.04 3.06 3.00 2dlkA10 PHE 50 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.16 2dlkA10 PHE 50 HE2 -0.30 -0.01 -0.09 -0.04 7.38 6.94 2dlkA10 PHE 50 HZ -0.65 -0.01 -0.11 -0.04 7.32 6.51 2dlkA10 ASN 51 H 0.14 0.14 0.14 -0.55 8.53 8.40 2dlkA10 ASN 51 HA -0.02 0.11 0.46 -0.75 4.76 4.56 2dlkA10 ASN 51 HB2 -0.14 -0.07 0.17 -0.04 2.88 2.79 2dlkA10 ASN 51 HB3 -0.28 0.03 0.05 -0.04 2.79 2.54 2dlkA10 ASN 51 HD21 0.03 -0.03 0.07 -0.04 7.03 7.06 2dlkA10 ASN 51 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 2dlkA10 PHE 52 H 0.27 0.02 -0.00 -0.55 8.34 8.08 2dlkA10 PHE 52 HA 0.10 0.17 0.61 -0.75 4.62 4.76 2dlkA10 PHE 52 HB2 0.08 -0.04 0.10 -0.04 3.15 3.25 2dlkA10 PHE 52 HB3 0.20 -0.12 0.15 -0.04 3.06 3.25 2dlkA10 PHE 52 HD2 -0.12 -0.04 0.08 -0.04 7.28 7.17 2dlkA10 PHE 52 HE2 -0.03 0.04 0.02 -0.04 7.38 7.38 2dlkA10 PHE 52 HZ 0.01 0.05 0.01 -0.04 7.32 7.35 2dlkA10 LYS 53 H 0.31 0.19 0.24 -0.55 8.42 8.60 2dlkA10 LYS 53 HA 0.38 0.21 0.69 -0.75 4.32 4.85 2dlkA10 LYS 53 HB2 0.50 0.07 0.13 -0.04 1.87 2.54 2dlkA10 LYS 53 HB3 0.36 0.06 0.17 -0.04 1.79 2.35 2dlkA10 LYS 53 HG2 0.19 -0.03 -0.19 -0.04 1.46 1.39 2dlkA10 LYS 53 HG3 0.22 0.09 0.00 -0.04 1.46 1.73 2dlkA10 LYS 53 HD2 0.24 -0.12 0.19 -0.04 1.69 1.97 2dlkA10 LYS 53 HD3 0.20 0.01 0.07 -0.04 1.68 1.93 2dlkA10 LYS 53 HE2 0.30 0.03 0.07 -0.04 2.99 3.35 2dlkA10 LYS 53 HE3 0.35 0.11 0.13 -0.04 2.99 3.53 2dlkA10 LYS 54 H 0.27 0.03 0.03 -0.55 8.42 8.19 2dlkA10 LYS 54 HA 0.04 0.20 0.60 -0.75 4.32 4.41 2dlkA10 LYS 54 HB2 0.00 0.08 0.07 -0.04 1.87 1.97 2dlkA10 LYS 54 HB3 0.10 0.04 0.10 -0.04 1.79 1.99 2dlkA10 LYS 54 HG2 0.08 0.07 0.02 -0.04 1.46 1.59 2dlkA10 LYS 54 HG3 0.24 -0.24 0.06 -0.04 1.46 1.49 2dlkA10 LYS 54 HD2 -0.38 -0.01 -0.14 -0.04 1.69 1.12 2dlkA10 LYS 54 HD3 -0.18 0.01 -0.60 -0.04 1.68 0.86 2dlkA10 LYS 54 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.83 2dlkA10 LYS 54 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 2dlkA10 HIS 55 H 0.31 -0.00 -0.28 -0.55 8.41 7.89 2dlkA10 HIS 55 HA -0.12 0.12 0.36 -0.75 4.63 4.23 2dlkA10 HIS 55 HB2 0.08 0.00 0.01 -0.04 3.26 3.32 2dlkA10 HIS 55 HB3 -0.29 0.10 -0.08 -0.04 3.20 2.88 2dlkA10 HIS 55 HD2 -0.12 0.06 -0.00 -0.04 6.97 6.86 2dlkA10 HIS 55 HE1 -0.65 0.04 0.01 -0.04 7.75 7.09 2dlkA10 LEU 56 H 0.11 0.17 -0.40 -0.55 8.37 7.70 2dlkA10 LEU 56 HA -0.25 0.09 0.34 -0.75 4.35 3.78 2dlkA10 LEU 56 HB2 0.32 0.09 0.02 -0.04 1.64 2.04 2dlkA10 LEU 56 HB3 0.10 0.07 -0.08 -0.04 1.64 1.68 2dlkA10 LEU 56 HG 0.53 -0.00 -0.06 -0.04 1.64 2.07 2dlkA10 LEU 56 HD13 0.33 0.02 -0.34 -0.04 0.93 0.90 2dlkA10 LEU 56 HD23 0.19 0.01 -0.22 -0.04 0.89 0.82 2dlkA10 LYS 57 H -0.01 0.20 -0.36 -0.55 8.42 7.70 2dlkA10 LYS 57 HA -0.04 0.05 0.32 -0.75 4.32 3.89 2dlkA10 LYS 57 HB2 -0.06 0.09 0.17 -0.04 1.87 2.03 2dlkA10 LYS 57 HB3 -0.04 0.09 0.16 -0.04 1.79 1.96 2dlkA10 LYS 57 HG2 -0.04 0.00 -0.18 -0.04 1.46 1.20 2dlkA10 LYS 57 HG3 -0.06 -0.00 0.03 -0.04 1.46 1.38 2dlkA10 LYS 57 HD2 -0.05 0.00 0.02 -0.04 1.69 1.63 2dlkA10 LYS 57 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.61 2dlkA10 LYS 57 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 2dlkA10 LYS 57 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 2dlkA10 GLU 58 H -0.06 0.38 -0.19 -0.55 8.60 8.19 2dlkA10 GLU 58 HA -0.05 0.04 0.41 -0.75 4.29 3.93 2dlkA10 GLU 58 HB2 -0.12 0.08 0.08 -0.04 2.09 2.10 2dlkA10 GLU 58 HB3 -0.09 -0.01 0.00 -0.04 1.99 1.86 2dlkA10 GLU 58 HG2 -0.09 0.05 0.07 -0.04 2.34 2.33 2dlkA10 GLU 58 HG3 -0.11 -0.02 0.01 -0.04 2.34 2.18 2dlkA10 HIS 59 H -0.02 0.36 -0.30 -0.55 8.41 7.90 2dlkA10 HIS 59 HA -0.11 -0.00 0.35 -0.75 4.63 4.11 2dlkA10 HIS 59 HB2 -0.36 -0.02 0.07 -0.04 3.26 2.91 2dlkA10 HIS 59 HB3 -0.18 0.10 0.24 -0.04 3.20 3.32 2dlkA10 HIS 59 HD2 0.25 0.02 -0.10 -0.04 6.97 7.09 2dlkA10 HIS 59 HE1 0.13 0.01 -0.06 -0.04 7.75 7.78 2dlkA10 MET 60 H 0.11 0.65 -0.15 -0.55 8.47 8.53 2dlkA10 MET 60 HA 0.07 -0.04 0.38 -0.75 4.52 4.18 2dlkA10 MET 60 HB2 0.03 0.20 0.12 -0.04 2.15 2.46 2dlkA10 MET 60 HB3 0.05 -0.06 0.02 -0.04 2.03 2.00 2dlkA10 MET 60 HG2 0.24 -0.09 0.04 -0.04 2.63 2.78 2dlkA10 MET 60 HG3 0.18 0.23 0.02 -0.04 2.56 2.95 2dlkA10 MET 60 HE3 0.04 -0.01 0.01 -0.04 2.10 2.11 2dlkA10 LYS 61 H -0.04 0.34 -0.33 -0.55 8.42 7.83 2dlkA10 LYS 61 HA -0.03 -0.05 0.33 -0.75 4.32 3.82 2dlkA10 LYS 61 HB2 -0.06 0.22 0.11 -0.04 1.87 2.11 2dlkA10 LYS 61 HB3 -0.04 -0.08 0.06 -0.04 1.79 1.69 2dlkA10 LYS 61 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.38 2dlkA10 LYS 61 HG3 -0.04 0.17 0.19 -0.04 1.46 1.73 2dlkA10 LYS 61 HD2 -0.04 -0.06 -0.01 -0.04 1.69 1.53 2dlkA10 LYS 61 HD3 -0.05 0.01 0.10 -0.04 1.68 1.70 2dlkA10 LYS 61 HE2 -0.03 0.03 0.01 -0.04 2.99 2.95 2dlkA10 LYS 61 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.90 2dlkA10 LEU 62 H -0.16 0.48 -0.48 -0.55 8.37 7.66 2dlkA10 LEU 62 HA -0.09 0.02 0.46 -0.75 4.35 3.98 2dlkA10 LEU 62 HB2 -0.15 -0.09 0.08 -0.04 1.64 1.44 2dlkA10 LEU 62 HB3 -0.18 -0.01 0.14 -0.04 1.64 1.55 2dlkA10 LEU 62 HG -0.64 0.03 0.08 -0.04 1.64 1.07 2dlkA10 LEU 62 HD13 -0.39 -0.04 -0.24 -0.04 0.93 0.23 2dlkA10 LEU 62 HD23 -0.34 -0.06 0.02 -0.04 0.89 0.47 2dlkA10 HIS 63 H -0.17 0.32 -0.03 -0.55 8.41 7.99 2dlkA10 HIS 63 HA -0.06 -0.03 0.41 -0.75 4.63 4.19 2dlkA10 HIS 63 HB2 -0.08 0.20 0.23 -0.04 3.26 3.57 2dlkA10 HIS 63 HB3 -0.03 -0.08 0.00 -0.04 3.20 3.04 2dlkA10 HIS 63 HD2 -0.12 -0.02 -0.01 -0.04 6.97 6.78 2dlkA10 HIS 63 HE1 0.07 -0.07 -0.01 -0.04 7.75 7.69 2dlkA10 SER 64 H 0.02 0.25 -0.37 -0.55 8.46 7.82 2dlkA10 SER 64 HA 0.02 -0.03 0.42 -0.75 4.49 4.14 2dlkA10 SER 64 HB2 0.01 -0.07 0.05 -0.04 3.95 3.90 2dlkA10 SER 64 HB3 -0.01 0.16 0.00 -0.04 3.93 4.05 2dlkA10 ASP 65 H 0.01 0.02 0.14 -0.55 8.40 8.02 2dlkA10 ASP 65 HA 0.00 0.17 0.69 -0.75 4.63 4.74 2dlkA10 ASP 65 HB2 0.00 -0.02 -0.02 -0.04 2.71 2.64 2dlkA10 ASP 65 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 2dlkA10 THR 66 H 0.00 0.13 0.14 -0.55 8.28 8.01 2dlkA10 THR 66 HA 0.00 0.08 0.58 -0.75 4.39 4.30 2dlkA10 THR 66 HB 0.01 0.02 0.09 -0.04 4.32 4.39 2dlkA10 THR 66 HG23 0.01 -0.05 0.02 -0.04 1.22 1.15 2dlkA10 ARG 67 H 0.01 0.15 0.19 -0.55 8.46 8.26 2dlkA10 ARG 67 HA 0.02 0.10 0.34 -0.75 4.34 4.05 2dlkA10 ARG 67 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 2dlkA10 ARG 67 HB3 0.04 -0.08 0.16 -0.04 1.80 1.88 2dlkA10 ARG 67 HG2 0.12 -0.03 -0.22 -0.04 1.67 1.49 2dlkA10 ARG 67 HG3 0.01 0.02 0.01 -0.04 1.67 1.68 2dlkA10 ARG 67 HD2 0.06 0.03 0.04 -0.04 3.22 3.31 2dlkA10 ARG 67 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2dlkA10 ASP 68 H 0.04 -0.00 -0.17 -0.55 8.40 7.72 2dlkA10 ASP 68 HA 0.03 -0.03 0.24 -0.75 4.63 4.11 2dlkA10 ASP 68 HB2 0.04 0.29 -0.26 -0.04 2.71 2.73 2dlkA10 ASP 68 HB3 0.04 -0.04 0.23 -0.04 2.70 2.89 2dlkA10 TYR 69 H 0.11 0.08 -0.13 -0.55 8.29 7.80 2dlkA10 TYR 69 HA -0.00 0.11 0.57 -0.75 4.56 4.49 2dlkA10 TYR 69 HB2 -0.00 0.22 -0.28 -0.04 3.06 2.96 2dlkA10 TYR 69 HB3 -0.00 -0.07 -0.12 -0.04 2.98 2.75 2dlkA10 TYR 69 HD2 0.00 -0.00 -0.28 -0.04 7.15 6.83 2dlkA10 TYR 69 HE2 0.00 -0.04 -0.11 -0.04 6.85 6.67 2dlkA10 ILE 70 H -0.46 0.34 0.10 -0.55 8.25 7.68 2dlkA10 ILE 70 HA 0.10 0.11 0.61 -0.75 4.18 4.25 2dlkA10 ILE 70 HB 0.01 0.10 -0.17 -0.04 1.89 1.79 2dlkA10 ILE 70 HG12 0.00 -0.26 -0.05 -0.04 1.49 1.14 2dlkA10 ILE 70 HG13 0.03 -0.01 0.16 -0.04 1.21 1.35 2dlkA10 ILE 70 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 2dlkA10 ILE 70 HD13 0.01 0.03 0.00 -0.04 0.88 0.88 2dlkA10 CYS 71 H 0.05 0.14 0.12 -0.55 8.50 8.27 2dlkA10 CYS 71 HA 0.04 0.10 0.34 -0.75 4.58 4.30 2dlkA10 CYS 71 HB2 0.07 -0.08 0.17 -0.04 2.97 3.09 2dlkA10 CYS 71 HB3 0.12 0.03 0.01 -0.04 2.97 3.08 2dlkA10 GLU 72 H 0.01 0.00 -0.16 -0.55 8.60 7.91 2dlkA10 GLU 72 HA 0.01 0.01 0.23 -0.75 4.29 3.79 2dlkA10 GLU 72 HB2 -0.09 -0.00 -0.23 -0.04 2.09 1.73 2dlkA10 GLU 72 HB3 -0.08 0.21 0.18 -0.04 1.99 2.26 2dlkA10 GLU 72 HG2 -0.04 0.00 0.10 -0.04 2.34 2.36 2dlkA10 GLU 72 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2dlkA10 PHE 73 H 0.16 -0.07 -0.15 -0.55 8.34 7.73 2dlkA10 PHE 73 HA -0.02 0.09 0.36 -0.75 4.62 4.29 2dlkA10 PHE 73 HB2 -0.01 -0.05 0.03 -0.04 3.15 3.09 2dlkA10 PHE 73 HB3 -0.01 -0.02 0.03 -0.04 3.06 3.02 2dlkA10 PHE 73 HD2 -0.00 -0.03 -0.32 -0.04 7.28 6.88 2dlkA10 PHE 73 HE2 -0.00 -0.02 -0.13 -0.04 7.38 7.19 2dlkA10 PHE 73 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 2dlkA10 SER 74 H -0.46 0.18 0.19 -0.55 8.46 7.82 2dlkA10 SER 74 HA 0.08 0.15 0.91 -0.75 4.49 4.88 2dlkA10 SER 74 HB2 -0.04 0.09 -0.06 -0.04 3.95 3.90 2dlkA10 SER 74 HB3 -0.12 -0.02 0.14 -0.04 3.93 3.89 2dlkA10 GLY 75 H 0.12 0.20 -0.04 -0.55 8.43 8.17 2dlkA10 GLY 75 HA2 0.07 0.15 0.75 -0.51 4.01 4.47 2dlkA10 GLY 75 HA3 0.22 0.01 0.32 -0.51 4.01 4.05 2dlkA10 PRO 76 HA 0.03 0.04 0.47 -0.51 4.44 4.46 2dlkA10 PRO 76 HB2 0.02 0.06 -0.11 -0.04 2.28 2.21 2dlkA10 PRO 76 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2dlkA10 PRO 76 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 2dlkA10 PRO 76 HG3 0.02 0.04 0.04 -0.04 2.03 2.10 2dlkA10 PRO 76 HD2 0.12 0.07 0.16 -0.04 3.68 3.99 2dlkA10 PRO 76 HD3 0.09 0.13 0.13 -0.04 3.65 3.96 2dlkA10 SER 77 H 0.02 0.11 0.17 -0.55 8.46 8.20 2dlkA10 SER 77 HA 0.01 0.09 0.51 -0.75 4.49 4.36 2dlkA10 SER 77 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 2dlkA10 SER 77 HB3 0.01 -0.03 0.19 -0.04 3.93 4.06 2dlkA10 SER 78 H 0.01 0.36 0.29 -0.55 8.46 8.58 2dlkA10 SER 78 HA 0.00 0.05 0.51 -0.75 4.49 4.29 2dlkA10 SER 78 HB2 0.00 -0.10 0.04 -0.04 3.95 3.85 2dlkA10 SER 78 HB3 0.01 0.10 -0.25 -0.04 3.93 3.74 2dlkA10 GLY 79 H 0.00 0.11 0.04 -0.55 8.43 8.04 2dlkA10 GLY 79 HA2 0.00 0.22 0.54 -0.51 4.01 4.26 2dlkA10 GLY 79 HA3 0.00 0.04 0.19 -0.51 4.01 3.74