============================================================================= 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 -19.042 7.104 -12.516 -99.200 -91.000 PHE 19 1.000 -17.504 0.755 -2.225 -99.200 -91.000 TYR 24 0.840 -17.744 1.269 4.883 -99.200 -91.000 HIS 27 0.900 -18.040 9.040 3.460 -99.200 -91.000 HIS 28 0.900 -16.028 4.449 -4.337 -99.200 -91.000 TYR 31 0.840 -16.192 11.644 2.294 -99.200 -91.000 HIS 33 0.900 -16.542 7.137 -8.320 -99.200 -91.000 HIS 35 0.900 -12.977 19.197 -5.667 -99.200 -91.000 PHE 39 1.000 -0.877 15.318 -5.030 -99.200 -91.000 PHE 50 1.000 -0.179 6.851 1.093 -99.200 -91.000 PHE 52 1.000 1.946 11.991 4.973 -99.200 -91.000 HIS 55 0.900 6.042 10.846 4.739 -99.200 -91.000 HIS 59 0.900 1.649 3.759 -1.201 -99.200 -91.000 HIS 63 0.900 1.958 0.257 -4.960 -99.200 -91.000 TYR 69 0.840 9.392 -0.726 4.905 -99.200 -91.000 PHE 73 1.000 4.222 -12.834 0.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA20 GLY 1 HA2 -0.00 -0.15 0.22 -0.51 4.01 3.57 2dlkA20 GLY 1 HA3 -0.00 0.04 0.12 -0.51 4.01 3.65 2dlkA20 SER 2 H -0.00 0.03 0.10 -0.55 8.46 8.04 2dlkA20 SER 2 HA -0.00 0.14 0.55 -0.75 4.49 4.42 2dlkA20 SER 2 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 2dlkA20 SER 2 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2dlkA20 SER 3 H -0.00 -0.03 0.02 -0.55 8.46 7.91 2dlkA20 SER 3 HA -0.00 -0.01 0.46 -0.75 4.49 4.18 2dlkA20 SER 3 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 2dlkA20 SER 3 HB3 -0.01 0.13 -0.00 -0.04 3.93 4.01 2dlkA20 GLY 4 H -0.00 0.02 0.17 -0.55 8.43 8.07 2dlkA20 GLY 4 HA2 -0.00 0.23 0.63 -0.51 4.01 4.35 2dlkA20 GLY 4 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.80 2dlkA20 SER 5 H -0.01 0.24 0.13 -0.55 8.46 8.28 2dlkA20 SER 5 HA -0.01 0.09 0.75 -0.75 4.49 4.57 2dlkA20 SER 5 HB2 -0.01 0.08 -0.23 -0.04 3.95 3.74 2dlkA20 SER 5 HB3 -0.01 -0.00 -0.03 -0.04 3.93 3.85 2dlkA20 SER 6 H -0.00 0.14 0.13 -0.55 8.46 8.18 2dlkA20 SER 6 HA 0.00 0.16 0.84 -0.75 4.49 4.74 2dlkA20 SER 6 HB2 0.01 -0.03 0.13 -0.04 3.95 4.01 2dlkA20 SER 6 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2dlkA20 GLY 7 H 0.01 0.23 0.20 -0.55 8.43 8.32 2dlkA20 GLY 7 HA2 0.02 0.11 0.45 -0.51 4.01 4.08 2dlkA20 GLY 7 HA3 -0.01 0.04 0.25 -0.51 4.01 3.79 2dlkA20 MET 8 H 0.06 0.81 0.34 -0.55 8.47 9.13 2dlkA20 MET 8 HA 0.03 0.21 1.04 -0.75 4.52 5.05 2dlkA20 MET 8 HB2 0.09 0.01 0.10 -0.04 2.15 2.31 2dlkA20 MET 8 HB3 0.08 0.09 0.01 -0.04 2.03 2.17 2dlkA20 MET 8 HG2 0.04 0.02 0.04 -0.04 2.63 2.69 2dlkA20 MET 8 HG3 0.04 0.02 -0.18 -0.04 2.56 2.40 2dlkA20 MET 8 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 2dlkA20 PRO 9 HA -0.02 0.21 0.63 -0.51 4.44 4.75 2dlkA20 PRO 9 HB2 0.04 0.15 0.05 -0.04 2.28 2.48 2dlkA20 PRO 9 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2dlkA20 PRO 9 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 2dlkA20 PRO 9 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2dlkA20 PRO 9 HD2 0.04 0.05 0.25 -0.04 3.68 3.97 2dlkA20 PRO 9 HD3 0.02 0.18 0.16 -0.04 3.65 3.97 2dlkA20 CYS 10 H 0.07 0.44 0.30 -0.55 8.50 8.76 2dlkA20 CYS 10 HA 0.26 0.06 0.54 -0.75 4.58 4.68 2dlkA20 CYS 10 HB2 0.28 0.02 0.00 -0.04 2.97 3.23 2dlkA20 CYS 10 HB3 0.23 -0.05 0.05 -0.04 2.97 3.16 2dlkA20 ASP 11 H 0.23 0.07 0.12 -0.55 8.40 8.28 2dlkA20 ASP 11 HA 0.05 0.12 0.38 -0.75 4.63 4.42 2dlkA20 ASP 11 HB2 0.10 -0.06 0.17 -0.04 2.71 2.88 2dlkA20 ASP 11 HB3 -0.10 0.02 -0.03 -0.04 2.70 2.55 2dlkA20 PHE 12 H 0.33 -0.01 -0.05 -0.55 8.34 8.05 2dlkA20 PHE 12 HA 0.02 0.12 0.42 -0.75 4.62 4.43 2dlkA20 PHE 12 HB2 0.15 -0.02 0.09 -0.04 3.15 3.34 2dlkA20 PHE 12 HB3 0.05 -0.20 -0.04 -0.04 3.06 2.83 2dlkA20 PHE 12 HD2 -0.18 -0.05 0.06 -0.04 7.28 7.08 2dlkA20 PHE 12 HE2 -0.18 0.04 0.03 -0.04 7.38 7.24 2dlkA20 PHE 12 HZ -0.11 0.03 0.02 -0.04 7.32 7.22 2dlkA20 PRO 13 HA 0.08 0.19 0.44 -0.51 4.44 4.63 2dlkA20 PRO 13 HB2 0.07 0.05 0.01 -0.04 2.28 2.36 2dlkA20 PRO 13 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 2dlkA20 PRO 13 HG2 0.13 -0.10 0.17 -0.04 2.03 2.19 2dlkA20 PRO 13 HG3 0.06 0.08 0.12 -0.04 2.03 2.25 2dlkA20 PRO 13 HD2 0.32 0.03 0.25 -0.04 3.68 4.23 2dlkA20 PRO 13 HD3 0.01 0.25 0.24 -0.04 3.65 4.11 2dlkA20 GLY 14 H 0.16 0.11 0.02 -0.55 8.43 8.17 2dlkA20 GLY 14 HA2 0.06 0.12 0.38 -0.51 4.01 4.07 2dlkA20 GLY 14 HA3 0.07 0.02 0.26 -0.51 4.01 3.85 2dlkA20 CYS 15 H 0.17 -0.05 -0.36 -0.55 8.50 7.72 2dlkA20 CYS 15 HA 0.12 0.06 0.22 -0.75 4.58 4.23 2dlkA20 CYS 15 HB2 0.32 -0.05 0.01 -0.04 2.97 3.21 2dlkA20 CYS 15 HB3 0.32 0.10 -0.07 -0.04 2.97 3.28 2dlkA20 GLY 16 H 0.12 0.21 -0.58 -0.55 8.43 7.63 2dlkA20 GLY 16 HA2 0.04 0.02 0.27 -0.51 4.01 3.83 2dlkA20 GLY 16 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 2dlkA20 ARG 17 H 0.04 0.01 -0.14 -0.55 8.46 7.82 2dlkA20 ARG 17 HA -0.20 0.27 0.89 -0.75 4.34 4.55 2dlkA20 ARG 17 HB2 -0.02 -0.13 -0.06 -0.04 1.90 1.64 2dlkA20 ARG 17 HB3 -0.64 0.01 -0.10 -0.04 1.80 1.03 2dlkA20 ARG 17 HG2 -0.05 0.25 -0.23 -0.04 1.67 1.61 2dlkA20 ARG 17 HG3 0.02 -0.07 -0.10 -0.04 1.67 1.49 2dlkA20 ARG 17 HD2 -0.05 0.04 -0.02 -0.04 3.22 3.15 2dlkA20 ARG 17 HD3 -0.38 -0.06 -0.02 -0.04 3.22 2.72 2dlkA20 ILE 18 H -0.56 0.26 0.14 -0.55 8.25 7.53 2dlkA20 ILE 18 HA -0.23 0.26 0.84 -0.75 4.18 4.30 2dlkA20 ILE 18 HB -0.21 -0.00 -0.05 -0.04 1.89 1.58 2dlkA20 ILE 18 HG12 -0.11 -0.01 -0.74 -0.04 1.49 0.59 2dlkA20 ILE 18 HG13 -0.09 0.03 -0.23 -0.04 1.21 0.88 2dlkA20 ILE 18 HG23 -0.09 -0.01 -0.33 -0.04 0.93 0.46 2dlkA20 ILE 18 HD13 -0.04 -0.00 -0.32 -0.04 0.88 0.47 2dlkA20 PHE 19 H 0.00 0.78 0.25 -0.55 8.34 8.82 2dlkA20 PHE 19 HA -0.09 0.15 0.82 -0.75 4.62 4.74 2dlkA20 PHE 19 HB2 0.03 0.08 -0.06 -0.04 3.15 3.15 2dlkA20 PHE 19 HB3 0.03 -0.16 0.01 -0.04 3.06 2.90 2dlkA20 PHE 19 HD2 -0.08 0.04 -0.15 -0.04 7.28 7.05 2dlkA20 PHE 19 HE2 -0.23 -0.01 -0.13 -0.04 7.38 6.96 2dlkA20 PHE 19 HZ -1.54 0.00 -0.10 -0.04 7.32 5.64 2dlkA20 SER 20 H 0.08 0.10 0.15 -0.55 8.46 8.24 2dlkA20 SER 20 HA 0.05 0.17 0.58 -0.75 4.49 4.53 2dlkA20 SER 20 HB2 0.06 -0.15 0.23 -0.04 3.95 4.05 2dlkA20 SER 20 HB3 0.05 0.03 0.04 -0.04 3.93 4.01 2dlkA20 ASN 21 H 0.24 0.02 0.11 -0.55 8.53 8.36 2dlkA20 ASN 21 HA 0.08 0.24 0.63 -0.75 4.76 4.96 2dlkA20 ASN 21 HB2 0.16 0.09 0.11 -0.04 2.88 3.20 2dlkA20 ASN 21 HB3 0.11 -0.15 0.02 -0.04 2.79 2.72 2dlkA20 ASN 21 HD21 0.05 0.07 0.02 -0.04 7.03 7.13 2dlkA20 ASN 21 HD22 0.02 0.05 0.06 -0.04 7.74 7.83 2dlkA20 ARG 22 H 0.03 0.18 0.16 -0.55 8.46 8.28 2dlkA20 ARG 22 HA 0.05 0.21 0.50 -0.75 4.34 4.34 2dlkA20 ARG 22 HB2 0.02 0.08 0.13 -0.04 1.90 2.09 2dlkA20 ARG 22 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.83 2dlkA20 ARG 22 HG2 0.01 -0.03 -0.07 -0.04 1.67 1.54 2dlkA20 ARG 22 HG3 0.03 0.05 0.05 -0.04 1.67 1.76 2dlkA20 ARG 22 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 2dlkA20 ARG 22 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 2dlkA20 GLN 23 H -0.05 0.10 0.01 -0.55 8.47 7.99 2dlkA20 GLN 23 HA -0.07 0.09 0.33 -0.75 4.36 3.95 2dlkA20 GLN 23 HB2 -0.15 0.02 0.12 -0.04 2.15 2.10 2dlkA20 GLN 23 HB3 -0.38 -0.00 0.00 -0.04 2.02 1.59 2dlkA20 GLN 23 HG2 -0.29 0.02 -0.10 -0.04 2.40 2.00 2dlkA20 GLN 23 HG3 -0.11 0.02 0.04 -0.04 2.39 2.29 2dlkA20 GLN 23 HE21 -0.11 0.01 -0.01 -0.04 6.97 6.82 2dlkA20 GLN 23 HE22 -0.13 0.03 -0.01 -0.04 7.69 7.54 2dlkA20 TYR 24 H -0.10 0.03 -0.49 -0.55 8.29 7.19 2dlkA20 TYR 24 HA -0.18 0.07 0.33 -0.75 4.56 4.03 2dlkA20 TYR 24 HB2 -0.03 0.06 0.00 -0.04 3.06 3.05 2dlkA20 TYR 24 HB3 -0.14 0.09 -0.05 -0.04 2.98 2.84 2dlkA20 TYR 24 HD2 -0.04 -0.06 0.03 -0.04 7.15 7.03 2dlkA20 TYR 24 HE2 -0.05 0.03 0.01 -0.04 6.85 6.79 2dlkA20 LEU 25 H -0.07 0.22 -0.30 -0.55 8.37 7.67 2dlkA20 LEU 25 HA -0.79 0.05 0.32 -0.75 4.35 3.18 2dlkA20 LEU 25 HB2 0.08 0.09 0.07 -0.04 1.64 1.83 2dlkA20 LEU 25 HB3 0.00 0.06 0.23 -0.04 1.64 1.89 2dlkA20 LEU 25 HG 0.06 -0.05 -0.25 -0.04 1.64 1.36 2dlkA20 LEU 25 HD13 0.24 0.04 -0.04 -0.04 0.93 1.13 2dlkA20 LEU 25 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 2dlkA20 ASN 26 H -0.03 0.50 -0.01 -0.55 8.53 8.43 2dlkA20 ASN 26 HA 0.04 0.04 0.36 -0.75 4.76 4.45 2dlkA20 ASN 26 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 2dlkA20 ASN 26 HB3 0.01 0.01 0.04 -0.04 2.79 2.81 2dlkA20 ASN 26 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2dlkA20 ASN 26 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 2dlkA20 HIS 27 H 0.03 0.59 -0.07 -0.55 8.41 8.42 2dlkA20 HIS 27 HA 0.03 0.01 0.32 -0.75 4.63 4.23 2dlkA20 HIS 27 HB2 -0.19 0.11 0.12 -0.04 3.26 3.26 2dlkA20 HIS 27 HB3 -0.20 0.02 0.04 -0.04 3.20 3.03 2dlkA20 HIS 27 HD2 -0.62 0.00 -0.14 -0.04 6.97 6.16 2dlkA20 HIS 27 HE1 -0.37 -0.00 -0.02 -0.04 7.75 7.31 2dlkA20 HIS 28 H -0.02 0.58 -0.42 -0.55 8.41 8.00 2dlkA20 HIS 28 HA -0.01 -0.03 0.52 -0.75 4.63 4.37 2dlkA20 HIS 28 HB2 -0.28 -0.03 0.11 -0.04 3.26 3.02 2dlkA20 HIS 28 HB3 -0.61 0.27 0.27 -0.04 3.20 3.09 2dlkA20 HIS 28 HD2 0.04 0.02 -0.06 -0.04 6.97 6.92 2dlkA20 HIS 28 HE1 -0.03 0.07 -0.08 -0.04 7.75 7.67 2dlkA20 LYS 29 H 0.06 0.65 0.02 -0.55 8.42 8.60 2dlkA20 LYS 29 HA -0.04 -0.01 0.48 -0.75 4.32 4.00 2dlkA20 LYS 29 HB2 0.14 0.09 0.11 -0.04 1.87 2.17 2dlkA20 LYS 29 HB3 0.32 -0.04 0.17 -0.04 1.79 2.20 2dlkA20 LYS 29 HG2 0.59 -0.10 0.07 -0.04 1.46 1.98 2dlkA20 LYS 29 HG3 0.32 0.34 0.14 -0.04 1.46 2.22 2dlkA20 LYS 29 HD2 0.21 -0.02 0.06 -0.04 1.69 1.90 2dlkA20 LYS 29 HD3 0.24 -0.19 0.05 -0.04 1.68 1.74 2dlkA20 LYS 29 HE2 0.09 0.04 -0.49 -0.04 2.99 2.59 2dlkA20 LYS 29 HE3 0.10 0.04 -0.02 -0.04 2.99 3.07 2dlkA20 LYS 30 H -0.01 0.10 -0.98 -0.55 8.42 6.98 2dlkA20 LYS 30 HA -0.01 0.18 0.80 -0.75 4.32 4.53 2dlkA20 LYS 30 HB2 0.01 0.06 -0.12 -0.04 1.87 1.78 2dlkA20 LYS 30 HB3 0.01 0.01 -0.05 -0.04 1.79 1.73 2dlkA20 LYS 30 HG2 -0.10 0.00 0.05 -0.04 1.46 1.37 2dlkA20 LYS 30 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.36 2dlkA20 LYS 30 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 2dlkA20 LYS 30 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 2dlkA20 LYS 30 HE2 0.00 0.04 -0.10 -0.04 2.99 2.89 2dlkA20 LYS 30 HE3 -0.21 0.01 -0.07 -0.04 2.99 2.68 2dlkA20 TYR 31 H 0.05 0.28 0.14 -0.55 8.29 8.22 2dlkA20 TYR 31 HA -0.16 0.16 0.83 -0.75 4.56 4.63 2dlkA20 TYR 31 HB2 -0.07 0.14 0.17 -0.04 3.06 3.26 2dlkA20 TYR 31 HB3 -0.04 -0.05 -0.02 -0.04 2.98 2.83 2dlkA20 TYR 31 HD2 -0.33 0.02 -0.05 -0.04 7.15 6.76 2dlkA20 TYR 31 HE2 -0.29 -0.04 -0.03 -0.04 6.85 6.45 2dlkA20 GLN 32 H -0.12 0.44 0.35 -0.55 8.47 8.59 2dlkA20 GLN 32 HA -0.06 0.14 0.69 -0.75 4.36 4.38 2dlkA20 GLN 32 HB2 -0.61 0.11 0.24 -0.04 2.15 1.85 2dlkA20 GLN 32 HB3 -0.33 -0.01 -0.04 -0.04 2.02 1.60 2dlkA20 GLN 32 HG2 0.03 0.01 0.01 -0.04 2.40 2.41 2dlkA20 GLN 32 HG3 0.10 -0.06 0.03 -0.04 2.39 2.42 2dlkA20 GLN 32 HE21 0.18 -0.05 -0.00 -0.04 6.97 7.06 2dlkA20 GLN 32 HE22 0.18 0.07 -0.01 -0.04 7.69 7.89 2dlkA20 HIS 33 H -0.26 0.34 0.00 -0.55 8.41 7.95 2dlkA20 HIS 33 HA -0.12 0.10 0.47 -0.75 4.63 4.33 2dlkA20 HIS 33 HB2 -0.06 0.08 0.07 -0.04 3.26 3.31 2dlkA20 HIS 33 HB3 0.01 -0.01 0.18 -0.04 3.20 3.34 2dlkA20 HIS 33 HD2 0.22 -0.04 0.09 -0.04 6.97 7.19 2dlkA20 HIS 33 HE1 -0.05 0.00 -0.05 -0.04 7.75 7.61 2dlkA20 ILE 34 H -0.05 0.15 -1.32 -0.55 8.25 6.48 2dlkA20 ILE 34 HA -0.01 0.11 0.80 -0.75 4.18 4.34 2dlkA20 ILE 34 HB -0.10 0.03 -0.27 -0.04 1.89 1.51 2dlkA20 ILE 34 HG12 -0.37 0.10 -0.06 -0.04 1.49 1.12 2dlkA20 ILE 34 HG13 -0.05 -0.11 0.10 -0.04 1.21 1.11 2dlkA20 ILE 34 HG23 -0.24 -0.09 -0.28 -0.04 0.93 0.28 2dlkA20 ILE 34 HD13 -0.16 0.00 0.03 -0.04 0.88 0.71 2dlkA20 HIS 35 H 0.05 0.08 0.07 -0.55 8.41 8.07 2dlkA20 HIS 35 HA -0.05 0.04 0.44 -0.75 4.63 4.30 2dlkA20 HIS 35 HB2 -0.05 0.04 0.04 -0.04 3.26 3.25 2dlkA20 HIS 35 HB3 -0.04 -0.02 0.12 -0.04 3.20 3.21 2dlkA20 HIS 35 HD2 -0.05 0.00 0.08 -0.04 6.97 6.96 2dlkA20 HIS 35 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.59 2dlkA20 GLN 36 H -0.05 0.16 0.22 -0.55 8.47 8.25 2dlkA20 GLN 36 HA -0.19 0.17 0.89 -0.75 4.36 4.47 2dlkA20 GLN 36 HB2 -0.09 0.08 0.02 -0.04 2.15 2.12 2dlkA20 GLN 36 HB3 -0.11 -0.25 0.14 -0.04 2.02 1.76 2dlkA20 GLN 36 HG2 -0.21 -0.01 -0.25 -0.04 2.40 1.90 2dlkA20 GLN 36 HG3 -0.10 0.31 -0.02 -0.04 2.39 2.53 2dlkA20 GLN 36 HE21 0.02 -0.09 0.00 -0.04 6.97 6.87 2dlkA20 GLN 36 HE22 -0.14 -0.06 0.03 -0.04 7.69 7.48 2dlkA20 LYS 37 H -0.11 0.06 0.14 -0.55 8.42 7.95 2dlkA20 LYS 37 HA -0.16 0.19 0.74 -0.75 4.32 4.34 2dlkA20 LYS 37 HB2 -0.07 0.03 0.06 -0.04 1.87 1.84 2dlkA20 LYS 37 HB3 -0.09 -0.08 0.17 -0.04 1.79 1.75 2dlkA20 LYS 37 HG2 -0.08 0.01 -0.17 -0.04 1.46 1.18 2dlkA20 LYS 37 HG3 -0.10 0.02 0.03 -0.04 1.46 1.37 2dlkA20 LYS 37 HD2 -0.04 0.01 0.01 -0.04 1.69 1.64 2dlkA20 LYS 37 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 2dlkA20 LYS 37 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2dlkA20 LYS 37 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2dlkA20 SER 38 H -0.10 -0.03 0.09 -0.55 8.46 7.87 2dlkA20 SER 38 HA -0.04 0.12 0.40 -0.75 4.49 4.21 2dlkA20 SER 38 HB2 -0.01 -0.03 -0.45 -0.04 3.95 3.41 2dlkA20 SER 38 HB3 -0.07 -0.06 -0.01 -0.04 3.93 3.75 2dlkA20 PHE 39 H 0.22 0.15 0.18 -0.55 8.34 8.33 2dlkA20 PHE 39 HA 0.05 0.07 0.42 -0.75 4.62 4.41 2dlkA20 PHE 39 HB2 0.08 -0.05 0.13 -0.04 3.15 3.27 2dlkA20 PHE 39 HB3 0.06 0.07 0.00 -0.04 3.06 3.16 2dlkA20 PHE 39 HD2 0.05 0.00 0.05 -0.04 7.28 7.35 2dlkA20 PHE 39 HE2 0.03 -0.04 0.04 -0.04 7.38 7.37 2dlkA20 PHE 39 HZ 0.03 -0.03 0.04 -0.04 7.32 7.31 2dlkA20 SER 40 H 0.14 0.14 0.17 -0.55 8.46 8.36 2dlkA20 SER 40 HA 0.15 0.06 0.69 -0.75 4.49 4.64 2dlkA20 SER 40 HB2 0.08 -0.00 -0.05 -0.04 3.95 3.94 2dlkA20 SER 40 HB3 0.06 0.05 0.00 -0.04 3.93 3.99 2dlkA20 CYS 41 H 0.17 0.17 -0.02 -0.55 8.50 8.26 2dlkA20 CYS 41 HA 0.17 0.14 0.56 -0.75 4.58 4.70 2dlkA20 CYS 41 HB2 0.31 0.30 0.20 -0.04 2.97 3.75 2dlkA20 CYS 41 HB3 0.21 -0.19 0.19 -0.04 2.97 3.13 2dlkA20 PRO 42 HA 0.06 0.11 0.34 -0.51 4.44 4.44 2dlkA20 PRO 42 HB2 0.03 0.01 0.04 -0.04 2.28 2.33 2dlkA20 PRO 42 HB3 0.05 0.03 0.10 -0.04 2.02 2.17 2dlkA20 PRO 42 HG2 0.05 0.02 0.02 -0.04 2.03 2.07 2dlkA20 PRO 42 HG3 0.06 0.03 0.07 -0.04 2.03 2.16 2dlkA20 PRO 42 HD2 0.13 0.05 0.24 -0.04 3.68 4.06 2dlkA20 PRO 42 HD3 0.11 0.24 0.24 -0.04 3.65 4.20 2dlkA20 GLU 43 H 0.04 -0.02 -0.58 -0.55 8.60 7.50 2dlkA20 GLU 43 HA -0.04 0.21 0.66 -0.75 4.29 4.37 2dlkA20 GLU 43 HB2 -0.13 -0.06 0.09 -0.04 2.09 1.95 2dlkA20 GLU 43 HB3 -0.16 -0.09 0.02 -0.04 1.99 1.71 2dlkA20 GLU 43 HG2 -0.14 -0.03 -0.06 -0.04 2.34 2.07 2dlkA20 GLU 43 HG3 -0.77 0.05 0.03 -0.04 2.34 1.61 2dlkA20 PRO 44 HA 0.02 0.16 0.39 -0.51 4.44 4.50 2dlkA20 PRO 44 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 2dlkA20 PRO 44 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 2dlkA20 PRO 44 HG2 -0.01 -0.11 0.16 -0.04 2.03 2.04 2dlkA20 PRO 44 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 2dlkA20 PRO 44 HD2 -0.03 0.02 0.27 -0.04 3.68 3.90 2dlkA20 PRO 44 HD3 -0.00 0.33 0.29 -0.04 3.65 4.22 2dlkA20 ALA 45 H -0.01 0.11 0.01 -0.55 8.40 7.96 2dlkA20 ALA 45 HA -0.00 0.11 0.34 -0.75 4.34 4.03 2dlkA20 ALA 45 HB3 0.00 0.00 0.04 -0.04 1.41 1.42 2dlkA20 CYS 46 H -0.00 -0.08 -0.44 -0.55 8.50 7.43 2dlkA20 CYS 46 HA 0.11 0.10 0.48 -0.75 4.58 4.52 2dlkA20 CYS 46 HB2 0.18 0.02 0.01 -0.04 2.97 3.14 2dlkA20 CYS 46 HB3 -0.00 -0.10 0.05 -0.04 2.97 2.87 2dlkA20 GLY 47 H 0.07 0.39 -0.09 -0.55 8.43 8.26 2dlkA20 GLY 47 HA2 0.09 0.07 0.36 -0.51 4.01 4.03 2dlkA20 GLY 47 HA3 0.07 0.07 0.31 -0.51 4.01 3.95 2dlkA20 LYS 48 H 0.19 0.06 -0.02 -0.55 8.42 8.10 2dlkA20 LYS 48 HA -0.01 0.16 0.95 -0.75 4.32 4.67 2dlkA20 LYS 48 HB2 0.34 -0.09 -0.04 -0.04 1.87 2.04 2dlkA20 LYS 48 HB3 -0.05 0.03 -0.04 -0.04 1.79 1.68 2dlkA20 LYS 48 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 2dlkA20 LYS 48 HG3 0.14 0.29 -0.23 -0.04 1.46 1.61 2dlkA20 LYS 48 HD2 0.19 -0.04 -0.02 -0.04 1.69 1.78 2dlkA20 LYS 48 HD3 0.09 -0.03 -0.00 -0.04 1.68 1.70 2dlkA20 LYS 48 HE2 0.19 0.05 -0.02 -0.04 2.99 3.18 2dlkA20 LYS 48 HE3 0.45 -0.04 -0.06 -0.04 2.99 3.30 2dlkA20 SER 49 H -0.14 0.14 0.12 -0.55 8.46 8.03 2dlkA20 SER 49 HA 0.16 0.24 0.77 -0.75 4.49 4.90 2dlkA20 SER 49 HB2 -0.00 -0.00 -0.16 -0.04 3.95 3.75 2dlkA20 SER 49 HB3 0.01 0.03 -0.05 -0.04 3.93 3.87 2dlkA20 PHE 50 H 0.18 0.43 -0.03 -0.55 8.34 8.37 2dlkA20 PHE 50 HA -0.11 0.03 0.62 -0.75 4.62 4.41 2dlkA20 PHE 50 HB2 0.11 0.06 0.03 -0.04 3.15 3.32 2dlkA20 PHE 50 HB3 0.21 -0.11 0.04 -0.04 3.06 3.16 2dlkA20 PHE 50 HD2 0.13 -0.05 -0.25 -0.04 7.28 7.07 2dlkA20 PHE 50 HE2 -0.23 0.05 -0.12 -0.04 7.38 7.04 2dlkA20 PHE 50 HZ -0.32 -0.01 -0.08 -0.04 7.32 6.87 2dlkA20 ASN 51 H -0.37 0.19 0.10 -0.55 8.53 7.90 2dlkA20 ASN 51 HA -0.11 0.03 0.40 -0.75 4.76 4.32 2dlkA20 ASN 51 HB2 -0.26 0.03 -0.01 -0.04 2.88 2.60 2dlkA20 ASN 51 HB3 -0.22 0.04 0.12 -0.04 2.79 2.69 2dlkA20 ASN 51 HD21 -1.38 0.05 0.04 -0.04 7.03 5.70 2dlkA20 ASN 51 HD22 -0.86 0.02 -0.02 -0.04 7.74 6.84 2dlkA20 PHE 52 H -1.03 0.05 -0.19 -0.55 8.34 6.62 2dlkA20 PHE 52 HA 0.07 0.16 0.80 -0.75 4.62 4.89 2dlkA20 PHE 52 HB2 -0.08 -0.20 -0.03 -0.04 3.15 2.80 2dlkA20 PHE 52 HB3 -0.08 0.10 0.06 -0.04 3.06 3.10 2dlkA20 PHE 52 HD2 0.02 -0.00 0.04 -0.04 7.28 7.30 2dlkA20 PHE 52 HE2 0.20 0.08 0.01 -0.04 7.38 7.62 2dlkA20 PHE 52 HZ 0.14 0.08 0.02 -0.04 7.32 7.51 2dlkA20 LYS 53 H 0.21 0.20 0.21 -0.55 8.42 8.49 2dlkA20 LYS 53 HA 0.09 0.20 0.53 -0.75 4.32 4.39 2dlkA20 LYS 53 HB2 -0.07 0.11 0.13 -0.04 1.87 2.00 2dlkA20 LYS 53 HB3 0.00 -0.05 0.18 -0.04 1.79 1.88 2dlkA20 LYS 53 HG2 -0.44 0.04 -0.01 -0.04 1.46 1.00 2dlkA20 LYS 53 HG3 -0.21 -0.03 -0.30 -0.04 1.46 0.88 2dlkA20 LYS 53 HD2 -0.37 -0.04 0.03 -0.04 1.69 1.26 2dlkA20 LYS 53 HD3 -1.78 0.04 0.05 -0.04 1.68 -0.06 2dlkA20 LYS 53 HE2 -0.78 0.05 -0.01 -0.04 2.99 2.21 2dlkA20 LYS 53 HE3 -0.63 0.00 -0.01 -0.04 2.99 2.30 2dlkA20 LYS 54 H 0.07 0.09 0.04 -0.55 8.42 8.07 2dlkA20 LYS 54 HA -0.00 0.12 0.35 -0.75 4.32 4.03 2dlkA20 LYS 54 HB2 0.04 0.07 0.02 -0.04 1.87 1.96 2dlkA20 LYS 54 HB3 0.02 0.05 0.13 -0.04 1.79 1.95 2dlkA20 LYS 54 HG2 0.05 -0.22 0.03 -0.04 1.46 1.28 2dlkA20 LYS 54 HG3 0.05 0.08 -0.06 -0.04 1.46 1.49 2dlkA20 LYS 54 HD2 -0.07 0.04 0.01 -0.04 1.69 1.63 2dlkA20 LYS 54 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 2dlkA20 LYS 54 HE2 0.03 0.07 0.04 -0.04 2.99 3.09 2dlkA20 LYS 54 HE3 0.06 -0.07 0.09 -0.04 2.99 3.03 2dlkA20 HIS 55 H 0.13 0.03 -0.40 -0.55 8.41 7.63 2dlkA20 HIS 55 HA -0.15 0.08 0.42 -0.75 4.63 4.22 2dlkA20 HIS 55 HB2 -0.19 -0.01 0.03 -0.04 3.26 3.05 2dlkA20 HIS 55 HB3 -0.18 0.08 -0.08 -0.04 3.20 2.98 2dlkA20 HIS 55 HD2 -0.22 -0.06 -0.11 -0.04 6.97 6.55 2dlkA20 HIS 55 HE1 -0.33 0.03 -0.01 -0.04 7.75 7.40 2dlkA20 LEU 56 H 0.13 0.28 -0.23 -0.55 8.37 8.01 2dlkA20 LEU 56 HA -0.58 0.02 0.28 -0.75 4.35 3.32 2dlkA20 LEU 56 HB2 -0.01 0.06 0.12 -0.04 1.64 1.76 2dlkA20 LEU 56 HB3 -0.02 0.16 0.19 -0.04 1.64 1.93 2dlkA20 LEU 56 HG -0.04 -0.04 -0.25 -0.04 1.64 1.27 2dlkA20 LEU 56 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.67 2dlkA20 LEU 56 HD23 0.11 0.02 -0.12 -0.04 0.89 0.86 2dlkA20 LYS 57 H -0.05 0.33 -0.81 -0.55 8.42 7.34 2dlkA20 LYS 57 HA -0.04 0.04 0.45 -0.75 4.32 4.01 2dlkA20 LYS 57 HB2 -0.05 0.09 0.15 -0.04 1.87 2.02 2dlkA20 LYS 57 HB3 -0.05 -0.00 0.16 -0.04 1.79 1.86 2dlkA20 LYS 57 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 2dlkA20 LYS 57 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.33 2dlkA20 LYS 57 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.62 2dlkA20 LYS 57 HD3 -0.06 0.00 0.01 -0.04 1.68 1.60 2dlkA20 LYS 57 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.90 2dlkA20 LYS 57 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 2dlkA20 GLU 58 H -0.09 0.34 0.09 -0.55 8.60 8.40 2dlkA20 GLU 58 HA -0.08 0.01 0.41 -0.75 4.29 3.89 2dlkA20 GLU 58 HB2 -0.13 -0.03 0.13 -0.04 2.09 2.02 2dlkA20 GLU 58 HB3 -0.13 -0.02 0.17 -0.04 1.99 1.97 2dlkA20 GLU 58 HG2 -0.23 0.12 0.15 -0.04 2.34 2.34 2dlkA20 GLU 58 HG3 -0.15 0.06 -0.33 -0.04 2.34 1.87 2dlkA20 HIS 59 H -0.07 0.25 -0.80 -0.55 8.41 7.24 2dlkA20 HIS 59 HA -0.18 0.10 0.60 -0.75 4.63 4.40 2dlkA20 HIS 59 HB2 -0.35 -0.05 -0.02 -0.04 3.26 2.80 2dlkA20 HIS 59 HB3 -0.49 0.09 0.06 -0.04 3.20 2.82 2dlkA20 HIS 59 HD2 -0.02 0.05 -0.34 -0.04 6.97 6.61 2dlkA20 HIS 59 HE1 0.35 -0.00 -0.03 -0.04 7.75 8.03 2dlkA20 MET 60 H -0.01 0.42 -0.03 -0.55 8.47 8.30 2dlkA20 MET 60 HA 0.13 0.07 0.67 -0.75 4.52 4.63 2dlkA20 MET 60 HB2 0.02 0.08 0.27 -0.04 2.15 2.48 2dlkA20 MET 60 HB3 0.07 -0.06 0.04 -0.04 2.03 2.05 2dlkA20 MET 60 HG2 0.10 0.28 0.07 -0.04 2.63 3.03 2dlkA20 MET 60 HG3 0.07 -0.05 0.01 -0.04 2.56 2.54 2dlkA20 MET 60 HE3 0.11 -0.01 0.04 -0.04 2.10 2.20 2dlkA20 LYS 61 H -0.05 0.57 0.09 -0.55 8.42 8.48 2dlkA20 LYS 61 HA -0.01 0.02 0.39 -0.75 4.32 3.96 2dlkA20 LYS 61 HB2 -0.02 -0.00 0.09 -0.04 1.87 1.89 2dlkA20 LYS 61 HB3 -0.03 -0.00 0.10 -0.04 1.79 1.82 2dlkA20 LYS 61 HG2 -0.06 -0.02 0.10 -0.04 1.46 1.44 2dlkA20 LYS 61 HG3 -0.05 0.13 -0.30 -0.04 1.46 1.19 2dlkA20 LYS 61 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 2dlkA20 LYS 61 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 2dlkA20 LYS 61 HE2 -0.03 0.09 0.05 -0.04 2.99 3.05 2dlkA20 LYS 61 HE3 -0.02 -0.10 0.03 -0.04 2.99 2.86 2dlkA20 LEU 62 H -0.15 0.08 -0.78 -0.55 8.37 6.97 2dlkA20 LEU 62 HA -0.06 0.07 0.44 -0.75 4.35 4.05 2dlkA20 LEU 62 HB2 -0.10 0.00 0.03 -0.04 1.64 1.54 2dlkA20 LEU 62 HB3 -0.17 0.08 0.09 -0.04 1.64 1.60 2dlkA20 LEU 62 HG -0.78 0.09 0.04 -0.04 1.64 0.96 2dlkA20 LEU 62 HD13 -0.26 -0.03 -0.29 -0.04 0.93 0.30 2dlkA20 LEU 62 HD23 -0.44 -0.02 0.08 -0.04 0.89 0.47 2dlkA20 HIS 63 H -0.24 0.20 -0.22 -0.55 8.41 7.61 2dlkA20 HIS 63 HA -0.03 -0.00 0.35 -0.75 4.63 4.19 2dlkA20 HIS 63 HB2 -0.02 0.18 0.15 -0.04 3.26 3.52 2dlkA20 HIS 63 HB3 -0.01 -0.09 0.04 -0.04 3.20 3.10 2dlkA20 HIS 63 HD2 0.00 -0.04 0.12 -0.04 6.97 7.01 2dlkA20 HIS 63 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.67 2dlkA20 SER 64 H 0.03 0.14 -0.64 -0.55 8.46 7.45 2dlkA20 SER 64 HA 0.04 -0.04 0.46 -0.75 4.49 4.19 2dlkA20 SER 64 HB2 0.02 -0.03 0.06 -0.04 3.95 3.96 2dlkA20 SER 64 HB3 0.01 0.21 -0.02 -0.04 3.93 4.09 2dlkA20 ASP 65 H 0.01 0.01 0.12 -0.55 8.40 7.99 2dlkA20 ASP 65 HA 0.00 0.07 0.33 -0.75 4.63 4.28 2dlkA20 ASP 65 HB2 0.00 -0.01 0.17 -0.04 2.71 2.83 2dlkA20 ASP 65 HB3 -0.00 -0.15 0.16 -0.04 2.70 2.67 2dlkA20 THR 66 H -0.00 -0.05 -0.07 -0.55 8.28 7.60 2dlkA20 THR 66 HA -0.01 0.00 0.44 -0.75 4.39 4.07 2dlkA20 THR 66 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 2dlkA20 THR 66 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.18 2dlkA20 ARG 67 H -0.01 0.15 0.20 -0.55 8.46 8.25 2dlkA20 ARG 67 HA -0.01 0.02 0.61 -0.75 4.34 4.21 2dlkA20 ARG 67 HB2 -0.01 -0.04 -0.02 -0.04 1.90 1.79 2dlkA20 ARG 67 HB3 -0.02 0.37 -0.06 -0.04 1.80 2.06 2dlkA20 ARG 67 HG2 -0.02 0.12 -0.01 -0.04 1.67 1.72 2dlkA20 ARG 67 HG3 -0.02 -0.06 0.12 -0.04 1.67 1.67 2dlkA20 ARG 67 HD2 -0.03 -0.09 -0.13 -0.04 3.22 2.93 2dlkA20 ARG 67 HD3 -0.03 0.25 -0.31 -0.04 3.22 3.10 2dlkA20 ASP 68 H 0.01 0.11 0.09 -0.55 8.40 8.06 2dlkA20 ASP 68 HA 0.00 0.13 0.65 -0.75 4.63 4.66 2dlkA20 ASP 68 HB2 0.00 -0.00 0.06 -0.04 2.71 2.73 2dlkA20 ASP 68 HB3 0.02 -0.05 0.15 -0.04 2.70 2.78 2dlkA20 TYR 69 H 0.11 0.02 0.07 -0.55 8.29 7.94 2dlkA20 TYR 69 HA -0.02 0.05 0.59 -0.75 4.56 4.42 2dlkA20 TYR 69 HB2 -0.04 -0.06 0.08 -0.04 3.06 3.00 2dlkA20 TYR 69 HB3 -0.05 0.03 0.06 -0.04 2.98 2.99 2dlkA20 TYR 69 HD2 -0.03 -0.02 -0.07 -0.04 7.15 6.99 2dlkA20 TYR 69 HE2 -0.00 -0.04 0.01 -0.04 6.85 6.78 2dlkA20 ILE 70 H -0.60 0.05 0.15 -0.55 8.25 7.29 2dlkA20 ILE 70 HA -0.16 0.08 0.35 -0.75 4.18 3.70 2dlkA20 ILE 70 HB -0.45 -0.06 0.07 -0.04 1.89 1.41 2dlkA20 ILE 70 HG12 -0.26 -0.04 0.13 -0.04 1.49 1.27 2dlkA20 ILE 70 HG13 -0.15 -0.02 0.04 -0.04 1.21 1.04 2dlkA20 ILE 70 HG23 -0.10 0.04 -0.08 -0.04 0.93 0.75 2dlkA20 ILE 70 HD13 -0.11 0.02 -0.01 -0.04 0.88 0.75 2dlkA20 CYS 71 H -0.06 0.15 0.18 -0.55 8.50 8.23 2dlkA20 CYS 71 HA 0.03 0.11 0.90 -0.75 4.58 4.88 2dlkA20 CYS 71 HB2 -0.00 0.04 -0.01 -0.04 2.97 2.96 2dlkA20 CYS 71 HB3 0.00 0.02 0.09 -0.04 2.97 3.04 2dlkA20 GLU 72 H 0.07 0.08 0.12 -0.55 8.60 8.33 2dlkA20 GLU 72 HA 0.13 0.10 0.46 -0.75 4.29 4.23 2dlkA20 GLU 72 HB2 0.06 0.00 0.08 -0.04 2.09 2.19 2dlkA20 GLU 72 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2dlkA20 GLU 72 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 2dlkA20 GLU 72 HG3 0.04 -0.01 0.01 -0.04 2.34 2.35 2dlkA20 PHE 73 H -0.03 0.22 0.12 -0.55 8.34 8.09 2dlkA20 PHE 73 HA 0.01 0.09 0.66 -0.75 4.62 4.63 2dlkA20 PHE 73 HB2 0.00 -0.01 0.04 -0.04 3.15 3.15 2dlkA20 PHE 73 HB3 -0.00 0.14 -0.26 -0.04 3.06 2.89 2dlkA20 PHE 73 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.14 2dlkA20 PHE 73 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 2dlkA20 PHE 73 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2dlkA20 SER 74 H 0.07 0.17 0.12 -0.55 8.46 8.27 2dlkA20 SER 74 HA -0.02 0.08 0.33 -0.75 4.49 4.12 2dlkA20 SER 74 HB2 -0.37 0.16 -0.11 -0.04 3.95 3.58 2dlkA20 SER 74 HB3 -0.09 0.02 0.17 -0.04 3.93 3.98 2dlkA20 GLY 75 H -0.05 -0.01 -0.18 -0.55 8.43 7.65 2dlkA20 GLY 75 HA2 -0.10 0.09 0.31 -0.51 4.01 3.80 2dlkA20 GLY 75 HA3 -0.04 -0.04 0.29 -0.51 4.01 3.72 2dlkA20 PRO 76 HA -0.05 0.14 0.34 -0.51 4.44 4.36 2dlkA20 PRO 76 HB2 -0.04 0.00 0.06 -0.04 2.28 2.26 2dlkA20 PRO 76 HB3 -0.06 0.05 0.13 -0.04 2.02 2.10 2dlkA20 PRO 76 HG2 -0.04 -0.00 -0.00 -0.04 2.03 1.94 2dlkA20 PRO 76 HG3 -0.06 0.03 0.07 -0.04 2.03 2.03 2dlkA20 PRO 76 HD2 -0.06 -0.00 0.20 -0.04 3.68 3.77 2dlkA20 PRO 76 HD3 -0.12 0.24 0.19 -0.04 3.65 3.92 2dlkA20 SER 77 H -0.03 -0.05 -0.73 -0.55 8.46 7.11 2dlkA20 SER 77 HA -0.02 0.11 0.55 -0.75 4.49 4.37 2dlkA20 SER 77 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.89 2dlkA20 SER 77 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 2dlkA20 SER 78 H -0.02 0.12 -0.07 -0.55 8.46 7.94 2dlkA20 SER 78 HA -0.03 0.14 0.90 -0.75 4.49 4.74 2dlkA20 SER 78 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2dlkA20 SER 78 HB3 -0.02 0.02 -0.05 -0.04 3.93 3.83 2dlkA20 GLY 79 H -0.03 0.13 -0.01 -0.55 8.43 7.97 2dlkA20 GLY 79 HA2 -0.02 0.15 0.40 -0.51 4.01 4.03 2dlkA20 GLY 79 HA3 -0.02 0.09 0.07 -0.51 4.01 3.64