============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 11 1.040 38.148 -11.501 9.126 -99.200 -91.000 TRP6 11 1.020 36.575 -13.220 8.758 -99.200 -91.000 HIS 12 0.900 38.582 -10.752 2.214 -99.200 -91.000 PHE 24 1.000 16.468 3.785 -12.440 -99.200 -91.000 TYR 25 0.840 20.286 6.111 -15.595 -99.200 -91.000 TYR 35 0.840 23.949 12.844 -3.973 -99.200 -91.000 TYR 51 0.840 15.643 9.833 -13.137 -99.200 -91.000 PHE 58 1.000 7.789 17.647 -7.662 -99.200 -91.000 PHE 60 1.000 4.404 13.482 -9.390 -99.200 -91.000 HIS 67 0.900 -9.714 -3.931 -5.103 -99.200 -91.000 HIS 68 0.900 -12.005 -1.074 -11.993 -99.200 -91.000 HIS 69 0.900 -4.569 -5.547 -11.317 -99.200 -91.000 HIS 70 0.900 -1.809 0.716 -15.089 -99.200 -91.000 HIS 71 0.900 -7.109 6.755 -12.433 -99.200 -91.000 HIS 72 0.900 -10.021 3.021 -18.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA20 MET 1 HA -0.01 -0.03 0.19 -0.75 4.52 3.92 2dsmA20 MET 1 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.11 2dsmA20 MET 1 HB3 -0.01 -0.01 -0.04 -0.04 2.03 1.93 2dsmA20 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.61 2dsmA20 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 2dsmA20 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 2dsmA20 VAL 2 H -0.01 0.21 0.10 -0.55 8.24 7.99 2dsmA20 VAL 2 HA -0.01 0.17 0.92 -0.75 4.13 4.46 2dsmA20 VAL 2 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 2dsmA20 VAL 2 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2dsmA20 VAL 2 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 2dsmA20 GLU 3 H -0.01 0.20 0.01 -0.55 8.60 8.26 2dsmA20 GLU 3 HA -0.01 0.20 0.96 -0.75 4.29 4.68 2dsmA20 GLU 3 HB2 -0.01 0.05 -0.14 -0.04 2.09 1.95 2dsmA20 GLU 3 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.09 2dsmA20 GLU 3 HG2 -0.01 -0.02 -0.16 -0.04 2.34 2.11 2dsmA20 GLU 3 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 2dsmA20 ASN 4 H -0.01 0.26 -0.05 -0.55 8.53 8.18 2dsmA20 ASN 4 HA -0.01 0.24 0.89 -0.75 4.76 5.12 2dsmA20 ASN 4 HB2 -0.01 -0.02 -0.12 -0.04 2.88 2.69 2dsmA20 ASN 4 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 2dsmA20 ASN 4 HD21 -0.02 -0.07 -0.33 -0.04 7.03 6.56 2dsmA20 ASN 4 HD22 -0.02 0.00 -0.13 -0.04 7.74 7.55 2dsmA20 PRO 5 HA -0.02 0.02 0.37 -0.51 4.44 4.30 2dsmA20 PRO 5 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.18 2dsmA20 PRO 5 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2dsmA20 PRO 5 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 2dsmA20 PRO 5 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2dsmA20 PRO 5 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 2dsmA20 PRO 5 HD3 -0.01 0.18 0.03 -0.04 3.65 3.82 2dsmA20 MET 6 H -0.03 0.15 0.20 -0.55 8.47 8.24 2dsmA20 MET 6 HA -0.04 0.10 0.70 -0.75 4.52 4.53 2dsmA20 MET 6 HB2 -0.05 0.06 0.11 -0.04 2.15 2.22 2dsmA20 MET 6 HB3 -0.07 -0.04 0.18 -0.04 2.03 2.07 2dsmA20 MET 6 HG2 -0.09 -0.01 -0.32 -0.04 2.63 2.17 2dsmA20 MET 6 HG3 -0.06 0.02 -0.03 -0.04 2.56 2.45 2dsmA20 MET 6 HE3 -0.12 -0.00 -0.04 -0.04 2.10 1.89 2dsmA20 VAL 7 H -0.03 0.22 0.14 -0.55 8.24 8.02 2dsmA20 VAL 7 HA -0.02 0.04 0.55 -0.75 4.13 3.94 2dsmA20 VAL 7 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 2dsmA20 VAL 7 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 2dsmA20 VAL 7 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 2dsmA20 ILE 8 H -0.02 0.14 0.20 -0.55 8.25 8.02 2dsmA20 ILE 8 HA -0.07 0.07 0.44 -0.75 4.18 3.86 2dsmA20 ILE 8 HB 0.13 -0.03 -0.02 -0.04 1.89 1.93 2dsmA20 ILE 8 HG12 0.02 0.03 0.18 -0.04 1.49 1.68 2dsmA20 ILE 8 HG13 0.07 -0.11 0.10 -0.04 1.21 1.22 2dsmA20 ILE 8 HG23 -0.15 0.04 0.04 -0.04 0.93 0.83 2dsmA20 ILE 8 HD13 0.13 0.02 0.04 -0.04 0.88 1.03 2dsmA20 ASN 9 H 0.03 0.16 0.07 -0.55 8.53 8.24 2dsmA20 ASN 9 HA 0.03 0.13 0.53 -0.75 4.76 4.70 2dsmA20 ASN 9 HB2 0.05 0.02 0.13 -0.04 2.88 3.05 2dsmA20 ASN 9 HB3 0.03 0.04 0.09 -0.04 2.79 2.90 2dsmA20 ASN 9 HD21 0.11 0.04 0.12 -0.04 7.03 7.26 2dsmA20 ASN 9 HD22 0.20 -0.01 0.02 -0.04 7.74 7.91 2dsmA20 ASN 10 H 0.05 0.51 -0.05 -0.55 8.53 8.49 2dsmA20 ASN 10 HA 0.01 0.01 0.30 -0.75 4.76 4.33 2dsmA20 ASN 10 HB2 -0.01 0.18 0.08 -0.04 2.88 3.08 2dsmA20 ASN 10 HB3 -0.08 -0.01 0.13 -0.04 2.79 2.78 2dsmA20 ASN 10 HD21 0.01 -0.01 -0.31 -0.04 7.03 6.69 2dsmA20 ASN 10 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 2dsmA20 TRP 11 H 0.17 0.06 -0.08 -0.55 7.97 7.57 2dsmA20 TRP 11 HA -0.14 0.17 0.62 -0.75 4.62 4.52 2dsmA20 TRP 11 HB2 -0.04 -0.12 -0.07 -0.04 3.23 2.96 2dsmA20 TRP 11 HB3 -0.04 0.01 0.01 -0.04 3.23 3.17 2dsmA20 TRP 11 HD1 0.00 0.03 -0.05 -0.04 7.22 7.16 2dsmA20 TRP 11 HE1 0.02 -0.03 -0.04 -0.04 10.20 10.11 2dsmA20 TRP 11 HE3 -0.02 0.04 -0.09 -0.04 7.59 7.48 2dsmA20 TRP 11 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.40 2dsmA20 TRP 11 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 2dsmA20 TRP 11 HH2 0.02 0.00 -0.01 -0.04 7.19 7.16 2dsmA20 HIS 12 H -1.04 0.09 0.11 -0.55 8.41 7.03 2dsmA20 HIS 12 HA -0.14 0.15 0.57 -0.75 4.63 4.46 2dsmA20 HIS 12 HB2 -0.51 0.02 0.04 -0.04 3.26 2.77 2dsmA20 HIS 12 HB3 -0.22 -0.04 0.14 -0.04 3.20 3.04 2dsmA20 HIS 12 HD2 -0.41 -0.01 0.03 -0.04 6.97 6.54 2dsmA20 HIS 12 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.59 2dsmA20 ASP 13 H 0.02 0.13 0.13 -0.55 8.40 8.13 2dsmA20 ASP 13 HA 0.06 0.12 0.66 -0.75 4.63 4.71 2dsmA20 ASP 13 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2dsmA20 ASP 13 HB3 0.02 -0.07 -0.00 -0.04 2.70 2.61 2dsmA20 LYS 14 H 0.07 0.13 0.18 -0.55 8.42 8.24 2dsmA20 LYS 14 HA 0.01 0.24 0.83 -0.75 4.32 4.64 2dsmA20 LYS 14 HB2 0.10 0.04 0.04 -0.04 1.87 2.02 2dsmA20 LYS 14 HB3 0.08 -0.02 0.09 -0.04 1.79 1.90 2dsmA20 LYS 14 HG2 0.03 0.02 0.12 -0.04 1.46 1.59 2dsmA20 LYS 14 HG3 0.06 0.01 0.02 -0.04 1.46 1.51 2dsmA20 LYS 14 HD2 0.05 -0.00 -0.07 -0.04 1.69 1.62 2dsmA20 LYS 14 HD3 0.03 -0.02 -0.42 -0.04 1.68 1.24 2dsmA20 LYS 14 HE2 0.03 0.01 -0.01 -0.04 2.99 2.99 2dsmA20 LYS 14 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2dsmA20 LEU 15 H 0.03 -0.04 0.03 -0.55 8.37 7.85 2dsmA20 LEU 15 HA 0.02 0.13 0.49 -0.75 4.35 4.23 2dsmA20 LEU 15 HB2 0.02 -0.02 0.21 -0.04 1.64 1.82 2dsmA20 LEU 15 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 2dsmA20 LEU 15 HG 0.04 -0.09 0.07 -0.04 1.64 1.62 2dsmA20 LEU 15 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 2dsmA20 LEU 15 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2dsmA20 THR 16 H 0.00 0.54 0.27 -0.55 8.28 8.54 2dsmA20 THR 16 HA -0.00 0.06 0.51 -0.75 4.39 4.21 2dsmA20 THR 16 HB -0.02 0.07 -0.14 -0.04 4.32 4.19 2dsmA20 THR 16 HG23 -0.02 0.01 0.06 -0.04 1.22 1.22 2dsmA20 GLU 17 H -0.01 0.12 0.12 -0.55 8.60 8.28 2dsmA20 GLU 17 HA -0.01 0.05 0.52 -0.75 4.29 4.11 2dsmA20 GLU 17 HB2 -0.01 0.04 0.12 -0.04 2.09 2.19 2dsmA20 GLU 17 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.88 2dsmA20 GLU 17 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2dsmA20 GLU 17 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2dsmA20 THR 18 H -0.01 0.05 0.25 -0.55 8.28 8.03 2dsmA20 THR 18 HA -0.02 0.28 0.90 -0.75 4.39 4.79 2dsmA20 THR 18 HB -0.01 -0.02 0.04 -0.04 4.32 4.30 2dsmA20 THR 18 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 2dsmA20 ASP 19 H -0.01 -0.05 0.09 -0.55 8.40 7.88 2dsmA20 ASP 19 HA -0.02 0.21 0.57 -0.75 4.63 4.63 2dsmA20 ASP 19 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.73 2dsmA20 ASP 19 HB3 -0.02 0.03 0.20 -0.04 2.70 2.88 2dsmA20 VAL 20 H -0.03 0.09 -1.09 -0.55 8.24 6.65 2dsmA20 VAL 20 HA -0.05 0.07 0.55 -0.75 4.13 3.94 2dsmA20 VAL 20 HB -0.04 0.06 0.09 -0.04 2.12 2.19 2dsmA20 VAL 20 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.79 2dsmA20 VAL 20 HG23 -0.03 -0.03 -0.20 -0.04 0.95 0.65 2dsmA20 GLN 21 H -0.09 0.32 0.25 -0.55 8.47 8.41 2dsmA20 GLN 21 HA -0.07 0.16 0.59 -0.75 4.36 4.29 2dsmA20 GLN 21 HB2 -0.12 -0.03 0.07 -0.04 2.15 2.02 2dsmA20 GLN 21 HB3 -0.11 0.04 -0.00 -0.04 2.02 1.91 2dsmA20 GLN 21 HG2 -0.22 0.27 0.12 -0.04 2.40 2.53 2dsmA20 GLN 21 HG3 -0.27 -0.18 -0.28 -0.04 2.39 1.62 2dsmA20 GLN 21 HE21 -0.55 0.05 -0.22 -0.04 6.97 6.21 2dsmA20 GLN 21 HE22 -0.87 -0.02 -0.13 -0.04 7.69 6.63 2dsmA20 ILE 22 H -0.07 0.28 0.17 -0.55 8.25 8.08 2dsmA20 ILE 22 HA -0.05 -0.10 0.75 -0.75 4.18 4.02 2dsmA20 ILE 22 HB -0.04 0.09 -0.03 -0.04 1.89 1.87 2dsmA20 ILE 22 HG12 -0.04 -0.02 -0.23 -0.04 1.49 1.16 2dsmA20 ILE 22 HG13 -0.04 0.04 -0.43 -0.04 1.21 0.74 2dsmA20 ILE 22 HG23 -0.02 0.03 -0.26 -0.04 0.93 0.64 2dsmA20 ILE 22 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.71 2dsmA20 ASP 23 H -0.00 -0.04 0.00 -0.55 8.40 7.82 2dsmA20 ASP 23 HA 0.01 0.23 0.38 -0.75 4.63 4.50 2dsmA20 ASP 23 HB2 0.11 -0.07 0.23 -0.04 2.71 2.94 2dsmA20 ASP 23 HB3 0.05 0.05 0.01 -0.04 2.70 2.76 2dsmA20 PHE 24 H 0.13 0.41 0.39 -0.55 8.34 8.71 2dsmA20 PHE 24 HA -0.09 0.13 0.40 -0.75 4.62 4.31 2dsmA20 PHE 24 HB2 -0.17 0.05 0.16 -0.04 3.15 3.15 2dsmA20 PHE 24 HB3 -0.41 -0.11 0.16 -0.04 3.06 2.67 2dsmA20 PHE 24 HD2 -0.58 -0.03 -0.07 -0.04 7.28 6.55 2dsmA20 PHE 24 HE2 -0.11 0.02 -0.02 -0.04 7.38 7.23 2dsmA20 PHE 24 HZ -0.04 0.02 -0.01 -0.04 7.32 7.25 2dsmA20 TYR 25 H 0.27 -0.10 -0.23 -0.55 8.29 7.67 2dsmA20 TYR 25 HA -0.01 0.20 0.33 -0.75 4.56 4.34 2dsmA20 TYR 25 HB2 0.06 -0.13 -0.00 -0.04 3.06 2.94 2dsmA20 TYR 25 HB3 0.06 0.10 0.05 -0.04 2.98 3.15 2dsmA20 TYR 25 HD2 0.14 -0.04 0.04 -0.04 7.15 7.24 2dsmA20 TYR 25 HE2 0.15 0.00 0.01 -0.04 6.85 6.96 2dsmA20 GLY 26 H 0.05 0.04 -0.45 -0.55 8.43 7.53 2dsmA20 GLY 26 HA2 -0.02 0.07 0.17 -0.51 4.01 3.72 2dsmA20 GLY 26 HA3 -0.02 0.20 0.50 -0.51 4.01 4.18 2dsmA20 ASP 27 H 0.05 -0.19 -0.09 -0.55 8.40 7.63 2dsmA20 ASP 27 HA 0.01 0.28 0.79 -0.75 4.63 4.96 2dsmA20 ASP 27 HB2 0.04 -0.00 0.02 -0.04 2.71 2.73 2dsmA20 ASP 27 HB3 0.02 -0.28 0.21 -0.04 2.70 2.61 2dsmA20 GLU 28 H 0.00 0.07 0.07 -0.55 8.60 8.20 2dsmA20 GLU 28 HA -0.03 0.11 0.36 -0.75 4.29 3.98 2dsmA20 GLU 28 HB2 -0.02 0.32 0.05 -0.04 2.09 2.40 2dsmA20 GLU 28 HB3 -0.02 -0.08 -0.04 -0.04 1.99 1.81 2dsmA20 GLU 28 HG2 -0.03 -0.05 -0.24 -0.04 2.34 1.97 2dsmA20 GLU 28 HG3 -0.03 0.09 -0.01 -0.04 2.34 2.35 2dsmA20 VAL 29 H -0.06 0.80 0.22 -0.55 8.24 8.64 2dsmA20 VAL 29 HA -0.05 0.10 0.98 -0.75 4.13 4.41 2dsmA20 VAL 29 HB -0.22 0.04 -0.19 -0.04 2.12 1.71 2dsmA20 VAL 29 HG13 -0.27 0.02 -0.26 -0.04 0.97 0.42 2dsmA20 VAL 29 HG23 -0.05 -0.08 -0.27 -0.04 0.95 0.52 2dsmA20 THR 30 H -0.03 0.11 0.08 -0.55 8.28 7.89 2dsmA20 THR 30 HA -0.05 0.27 0.85 -0.75 4.39 4.70 2dsmA20 THR 30 HB -0.01 0.05 0.13 -0.04 4.32 4.45 2dsmA20 THR 30 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 2dsmA20 PRO 31 HA 0.07 0.13 0.41 -0.51 4.44 4.54 2dsmA20 PRO 31 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 2dsmA20 PRO 31 HB3 0.03 0.06 0.14 -0.04 2.02 2.20 2dsmA20 PRO 31 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2dsmA20 PRO 31 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 2dsmA20 PRO 31 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 2dsmA20 PRO 31 HD3 -0.03 0.20 0.21 -0.04 3.65 4.00 2dsmA20 VAL 32 H 0.02 -0.04 -0.71 -0.55 8.24 6.96 2dsmA20 VAL 32 HA 0.03 0.25 0.83 -0.75 4.13 4.48 2dsmA20 VAL 32 HB 0.01 0.02 0.14 -0.04 2.12 2.25 2dsmA20 VAL 32 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2dsmA20 VAL 32 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 2dsmA20 ASP 33 H 0.06 0.56 -0.17 -0.55 8.40 8.30 2dsmA20 ASP 33 HA 0.04 0.15 0.92 -0.75 4.63 4.99 2dsmA20 ASP 33 HB2 0.03 0.11 0.13 -0.04 2.71 2.94 2dsmA20 ASP 33 HB3 0.06 -0.03 0.04 -0.04 2.70 2.73 2dsmA20 ASP 34 H 0.06 0.12 0.17 -0.55 8.40 8.19 2dsmA20 ASP 34 HA 0.05 0.21 0.78 -0.75 4.63 4.91 2dsmA20 ASP 34 HB2 0.02 -0.10 0.18 -0.04 2.71 2.78 2dsmA20 ASP 34 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 2dsmA20 TYR 35 H -0.15 0.36 0.24 -0.55 8.29 8.19 2dsmA20 TYR 35 HA -0.02 -0.01 0.90 -0.75 4.56 4.67 2dsmA20 TYR 35 HB2 -0.02 0.03 -0.12 -0.04 3.06 2.90 2dsmA20 TYR 35 HB3 -0.01 -0.05 -0.38 -0.04 2.98 2.50 2dsmA20 TYR 35 HD2 -0.02 0.09 -0.27 -0.04 7.15 6.91 2dsmA20 TYR 35 HE2 -0.01 0.04 -0.11 -0.04 6.85 6.72 2dsmA20 VAL 36 H 0.08 0.66 0.30 -0.55 8.24 8.73 2dsmA20 VAL 36 HA -0.18 0.21 0.81 -0.75 4.13 4.21 2dsmA20 VAL 36 HB -0.05 -0.06 -0.01 -0.04 2.12 1.97 2dsmA20 VAL 36 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.71 2dsmA20 VAL 36 HG23 -0.09 -0.00 -0.21 -0.04 0.95 0.61 2dsmA20 ILE 37 H -0.05 0.23 0.10 -0.55 8.25 7.98 2dsmA20 ILE 37 HA 0.03 0.41 1.10 -0.75 4.18 4.97 2dsmA20 ILE 37 HB 0.03 0.01 0.11 -0.04 1.89 2.00 2dsmA20 ILE 37 HG12 0.15 0.03 -0.21 -0.04 1.49 1.42 2dsmA20 ILE 37 HG13 0.27 -0.10 -0.34 -0.04 1.21 1.00 2dsmA20 ILE 37 HG23 0.03 -0.01 -0.33 -0.04 0.93 0.58 2dsmA20 ILE 37 HD13 0.17 0.02 -0.11 -0.04 0.88 0.92 2dsmA20 ASP 38 H -0.02 0.57 0.13 -0.55 8.40 8.54 2dsmA20 ASP 38 HA -0.05 0.25 0.64 -0.75 4.63 4.71 2dsmA20 ASP 38 HB2 0.04 -0.01 0.11 -0.04 2.71 2.81 2dsmA20 ASP 38 HB3 0.06 0.09 -0.12 -0.04 2.70 2.69 2dsmA20 GLY 39 H -0.03 0.48 0.15 -0.55 8.43 8.48 2dsmA20 GLY 39 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 2dsmA20 GLY 39 HA3 -0.00 -0.02 0.30 -0.51 4.01 3.78 2dsmA20 GLY 40 H 0.01 -0.02 -0.98 -0.55 8.43 6.90 2dsmA20 GLY 40 HA2 0.02 0.01 0.20 -0.51 4.01 3.73 2dsmA20 GLY 40 HA3 0.03 0.20 0.61 -0.51 4.01 4.34 2dsmA20 GLU 41 H 0.04 0.43 -0.15 -0.55 8.60 8.37 2dsmA20 GLU 41 HA 0.07 0.15 0.66 -0.75 4.29 4.41 2dsmA20 GLU 41 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 2dsmA20 GLU 41 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 2dsmA20 GLU 41 HG2 0.12 0.04 -0.04 -0.04 2.34 2.41 2dsmA20 GLU 41 HG3 0.08 0.11 -0.01 -0.04 2.34 2.48 2dsmA20 ILE 42 H 0.04 0.23 0.17 -0.55 8.25 8.14 2dsmA20 ILE 42 HA 0.05 0.21 0.86 -0.75 4.18 4.54 2dsmA20 ILE 42 HB -0.01 0.11 0.18 -0.04 1.89 2.13 2dsmA20 ILE 42 HG12 0.02 -0.00 -0.15 -0.04 1.49 1.32 2dsmA20 ILE 42 HG13 0.01 0.07 -0.06 -0.04 1.21 1.19 2dsmA20 ILE 42 HG23 -0.07 -0.05 -0.32 -0.04 0.93 0.45 2dsmA20 ILE 42 HD13 -0.06 0.02 -0.02 -0.04 0.88 0.78 2dsmA20 ILE 43 H 0.02 0.78 0.30 -0.55 8.25 8.79 2dsmA20 ILE 43 HA -0.02 -0.07 1.00 -0.75 4.18 4.34 2dsmA20 ILE 43 HB -0.22 0.02 0.05 -0.04 1.89 1.70 2dsmA20 ILE 43 HG12 -2.01 0.03 -0.09 -0.04 1.49 -0.62 2dsmA20 ILE 43 HG13 -0.53 0.05 -0.37 -0.04 1.21 0.32 2dsmA20 ILE 43 HG23 -0.18 0.07 -0.13 -0.04 0.93 0.64 2dsmA20 ILE 43 HD13 -0.24 0.03 -0.23 -0.04 0.88 0.41 2dsmA20 LEU 44 H 0.08 0.04 0.16 -0.55 8.37 8.10 2dsmA20 LEU 44 HA 0.10 0.22 0.70 -0.75 4.35 4.61 2dsmA20 LEU 44 HB2 0.05 -0.01 0.15 -0.04 1.64 1.79 2dsmA20 LEU 44 HB3 0.04 -0.08 0.15 -0.04 1.64 1.70 2dsmA20 LEU 44 HG 0.03 -0.09 0.11 -0.04 1.64 1.65 2dsmA20 LEU 44 HD13 0.05 0.06 0.07 -0.04 0.93 1.06 2dsmA20 LEU 44 HD23 0.01 0.02 0.06 -0.04 0.89 0.93 2dsmA20 ARG 45 H 0.06 0.76 0.41 -0.55 8.46 9.13 2dsmA20 ARG 45 HA 0.01 0.03 0.17 -0.75 4.34 3.79 2dsmA20 ARG 45 HB2 0.02 0.23 0.07 -0.04 1.90 2.18 2dsmA20 ARG 45 HB3 0.01 0.03 -0.03 -0.04 1.80 1.76 2dsmA20 ARG 45 HG2 -0.02 -0.03 -0.25 -0.04 1.67 1.33 2dsmA20 ARG 45 HG3 -0.02 0.03 -0.11 -0.04 1.67 1.53 2dsmA20 ARG 45 HD2 -0.00 -0.11 0.05 -0.04 3.22 3.11 2dsmA20 ARG 45 HD3 -0.03 0.04 -0.08 -0.04 3.22 3.11 2dsmA20 GLU 46 H 0.01 0.03 -0.59 -0.55 8.60 7.50 2dsmA20 GLU 46 HA 0.00 0.13 0.30 -0.75 4.29 3.98 2dsmA20 GLU 46 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 2dsmA20 GLU 46 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 2dsmA20 GLU 46 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 2dsmA20 GLU 46 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2dsmA20 ASN 47 H 0.01 0.24 -0.05 -0.55 8.53 8.18 2dsmA20 ASN 47 HA 0.04 0.21 0.71 -0.75 4.76 4.96 2dsmA20 ASN 47 HB2 0.11 -0.02 0.06 -0.04 2.88 2.99 2dsmA20 ASN 47 HB3 0.15 0.03 0.14 -0.04 2.79 3.07 2dsmA20 ASN 47 HD21 -0.50 0.02 0.02 -0.04 7.03 6.52 2dsmA20 ASN 47 HD22 -0.50 0.05 -0.00 -0.04 7.74 7.24 2dsmA20 LEU 48 H 0.03 0.26 -0.64 -0.55 8.37 7.47 2dsmA20 LEU 48 HA 0.04 0.02 0.23 -0.75 4.35 3.88 2dsmA20 LEU 48 HB2 -0.00 0.08 -0.26 -0.04 1.64 1.42 2dsmA20 LEU 48 HB3 0.01 0.17 0.02 -0.04 1.64 1.80 2dsmA20 LEU 48 HG -0.03 -0.00 -0.12 -0.04 1.64 1.45 2dsmA20 LEU 48 HD13 -0.01 0.00 -0.23 -0.04 0.93 0.65 2dsmA20 LEU 48 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.73 2dsmA20 GLU 49 H 0.04 0.32 -0.21 -0.55 8.60 8.21 2dsmA20 GLU 49 HA 0.03 0.08 0.34 -0.75 4.29 3.98 2dsmA20 GLU 49 HB2 0.03 0.06 0.07 -0.04 2.09 2.20 2dsmA20 GLU 49 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 2dsmA20 GLU 49 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2dsmA20 GLU 49 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2dsmA20 ARG 50 H 0.09 0.18 -0.41 -0.55 8.46 7.76 2dsmA20 ARG 50 HA 0.04 0.13 0.54 -0.75 4.34 4.29 2dsmA20 ARG 50 HB2 0.05 0.01 0.08 -0.04 1.90 1.99 2dsmA20 ARG 50 HB3 0.12 0.12 0.10 -0.04 1.80 2.10 2dsmA20 ARG 50 HG2 -0.00 -0.01 -0.12 -0.04 1.67 1.50 2dsmA20 ARG 50 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 2dsmA20 ARG 50 HD2 0.05 -0.01 0.00 -0.04 3.22 3.23 2dsmA20 ARG 50 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 2dsmA20 TYR 51 H 0.26 0.32 -0.15 -0.55 8.29 8.16 2dsmA20 TYR 51 HA -0.00 0.05 0.52 -0.75 4.56 4.38 2dsmA20 TYR 51 HB2 0.01 0.07 0.20 -0.04 3.06 3.30 2dsmA20 TYR 51 HB3 -0.02 -0.06 -0.03 -0.04 2.98 2.83 2dsmA20 TYR 51 HD2 0.00 0.06 -0.01 -0.04 7.15 7.16 2dsmA20 TYR 51 HE2 -0.12 0.02 -0.02 -0.04 6.85 6.68 2dsmA20 LEU 52 H 0.11 0.62 -0.16 -0.55 8.37 8.40 2dsmA20 LEU 52 HA 0.03 -0.16 0.49 -0.75 4.35 3.95 2dsmA20 LEU 52 HB2 0.03 0.19 0.09 -0.04 1.64 1.91 2dsmA20 LEU 52 HB3 0.01 0.04 -0.00 -0.04 1.64 1.65 2dsmA20 LEU 52 HG 0.03 0.14 -0.05 -0.04 1.64 1.71 2dsmA20 LEU 52 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2dsmA20 LEU 52 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.63 2dsmA20 ARG 53 H 0.04 0.21 -0.42 -0.55 8.46 7.74 2dsmA20 ARG 53 HA 0.03 0.05 0.41 -0.75 4.34 4.07 2dsmA20 ARG 53 HB2 0.02 0.01 0.16 -0.04 1.90 2.06 2dsmA20 ARG 53 HB3 0.01 0.13 0.18 -0.04 1.80 2.08 2dsmA20 ARG 53 HG2 0.01 0.03 -0.09 -0.04 1.67 1.58 2dsmA20 ARG 53 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 2dsmA20 ARG 53 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 2dsmA20 ARG 53 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2dsmA20 GLU 54 H -0.01 0.30 -0.20 -0.55 8.60 8.14 2dsmA20 GLU 54 HA -0.01 0.11 0.55 -0.75 4.29 4.19 2dsmA20 GLU 54 HB2 -0.14 0.01 0.22 -0.04 2.09 2.15 2dsmA20 GLU 54 HB3 -0.09 -0.01 0.03 -0.04 1.99 1.88 2dsmA20 GLU 54 HG2 -0.11 -0.05 0.01 -0.04 2.34 2.16 2dsmA20 GLU 54 HG3 -0.05 0.02 0.02 -0.04 2.34 2.28 2dsmA20 GLN 55 H 0.01 0.37 0.22 -0.55 8.47 8.52 2dsmA20 GLN 55 HA 0.25 0.22 0.77 -0.75 4.36 4.85 2dsmA20 GLN 55 HB2 0.25 0.19 0.09 -0.04 2.15 2.64 2dsmA20 GLN 55 HB3 0.10 -0.02 0.04 -0.04 2.02 2.09 2dsmA20 GLN 55 HG2 -0.01 0.11 0.20 -0.04 2.40 2.65 2dsmA20 GLN 55 HG3 0.12 -0.24 -0.13 -0.04 2.39 2.09 2dsmA20 GLN 55 HE21 0.12 -0.01 -0.21 -0.04 6.97 6.84 2dsmA20 GLN 55 HE22 0.15 -0.01 -0.05 -0.04 7.69 7.74 2dsmA20 LEU 56 H 0.08 0.46 0.20 -0.55 8.37 8.56 2dsmA20 LEU 56 HA -0.01 -0.11 0.41 -0.75 4.35 3.89 2dsmA20 LEU 56 HB2 0.15 0.29 -0.17 -0.04 1.64 1.87 2dsmA20 LEU 56 HB3 0.37 0.13 -0.02 -0.04 1.64 2.07 2dsmA20 LEU 56 HG -0.15 -0.08 0.17 -0.04 1.64 1.54 2dsmA20 LEU 56 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 2dsmA20 LEU 56 HD23 0.30 -0.00 0.01 -0.04 0.89 1.15 2dsmA20 GLY 57 H -0.03 0.07 -0.24 -0.55 8.43 7.69 2dsmA20 GLY 57 HA2 -0.12 -0.11 0.23 -0.51 4.01 3.49 2dsmA20 GLY 57 HA3 -0.37 0.16 0.34 -0.51 4.01 3.63 2dsmA20 PHE 58 H -0.25 0.35 -0.80 -0.55 8.34 7.08 2dsmA20 PHE 58 HA -0.18 0.06 0.58 -0.75 4.62 4.32 2dsmA20 PHE 58 HB2 -0.85 0.06 -0.01 -0.04 3.15 2.31 2dsmA20 PHE 58 HB3 -0.71 -0.03 -0.08 -0.04 3.06 2.21 2dsmA20 PHE 58 HD2 -0.01 0.16 0.04 -0.04 7.28 7.42 2dsmA20 PHE 58 HE2 0.03 -0.04 0.02 -0.04 7.38 7.35 2dsmA20 PHE 58 HZ 0.02 -0.06 0.03 -0.04 7.32 7.26 2dsmA20 GLU 59 H -0.04 0.17 0.05 -0.55 8.60 8.23 2dsmA20 GLU 59 HA 0.05 0.15 0.87 -0.75 4.29 4.61 2dsmA20 GLU 59 HB2 0.02 0.07 0.00 -0.04 2.09 2.14 2dsmA20 GLU 59 HB3 0.00 -0.00 0.18 -0.04 1.99 2.13 2dsmA20 GLU 59 HG2 0.05 -0.02 -0.32 -0.04 2.34 2.01 2dsmA20 GLU 59 HG3 0.06 -0.00 -0.06 -0.04 2.34 2.30 2dsmA20 PHE 60 H 0.22 0.25 -0.05 -0.55 8.34 8.20 2dsmA20 PHE 60 HA 0.04 0.05 0.60 -0.75 4.62 4.55 2dsmA20 PHE 60 HB2 0.04 -0.02 0.17 -0.04 3.15 3.30 2dsmA20 PHE 60 HB3 0.02 0.04 0.04 -0.04 3.06 3.12 2dsmA20 PHE 60 HD2 0.03 0.00 0.03 -0.04 7.28 7.30 2dsmA20 PHE 60 HE2 0.02 0.10 0.05 -0.04 7.38 7.50 2dsmA20 PHE 60 HZ -0.19 0.03 0.01 -0.04 7.32 7.13 2dsmA20 LYS 61 H 0.08 0.15 0.21 -0.55 8.42 8.31 2dsmA20 LYS 61 HA 0.08 0.16 0.67 -0.75 4.32 4.48 2dsmA20 LYS 61 HB2 0.04 0.08 0.07 -0.04 1.87 2.02 2dsmA20 LYS 61 HB3 0.04 -0.00 -0.03 -0.04 1.79 1.75 2dsmA20 LYS 61 HG2 0.03 0.03 0.02 -0.04 1.46 1.49 2dsmA20 LYS 61 HG3 0.04 -0.10 0.13 -0.04 1.46 1.49 2dsmA20 LYS 61 HD2 0.05 0.03 -0.09 -0.04 1.69 1.64 2dsmA20 LYS 61 HD3 0.04 0.04 -0.08 -0.04 1.68 1.63 2dsmA20 LYS 61 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 2dsmA20 LYS 61 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 2dsmA20 ASN 62 H 0.05 0.27 0.18 -0.55 8.53 8.48 2dsmA20 ASN 62 HA 0.05 0.18 0.83 -0.75 4.76 5.07 2dsmA20 ASN 62 HB2 0.07 0.17 -0.14 -0.04 2.88 2.93 2dsmA20 ASN 62 HB3 0.05 0.03 0.03 -0.04 2.79 2.85 2dsmA20 ASN 62 HD21 0.07 -0.04 0.07 -0.04 7.03 7.10 2dsmA20 ASN 62 HD22 0.07 0.15 0.10 -0.04 7.74 8.03 2dsmA20 ALA 63 H 0.02 0.18 0.16 -0.55 8.40 8.21 2dsmA20 ALA 63 HA -0.00 0.14 0.38 -0.75 4.34 4.10 2dsmA20 ALA 63 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2dsmA20 GLN 64 H 0.01 -0.01 -0.36 -0.55 8.47 7.57 2dsmA20 GLN 64 HA 0.01 -0.03 0.24 -0.75 4.36 3.82 2dsmA20 GLN 64 HB2 0.00 0.28 -0.01 -0.04 2.15 2.39 2dsmA20 GLN 64 HB3 0.01 -0.01 0.19 -0.04 2.02 2.16 2dsmA20 GLN 64 HG2 0.02 0.38 -0.14 -0.04 2.40 2.62 2dsmA20 GLN 64 HG3 0.02 0.01 -0.01 -0.04 2.39 2.36 2dsmA20 GLN 64 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 2dsmA20 GLN 64 HE22 0.02 -0.01 0.00 -0.04 7.69 7.67 2dsmA20 LEU 65 H -0.03 -0.01 -0.30 -0.55 8.37 7.49 2dsmA20 LEU 65 HA -0.10 0.21 0.54 -0.75 4.35 4.25 2dsmA20 LEU 65 HB2 -0.08 -0.07 0.06 -0.04 1.64 1.51 2dsmA20 LEU 65 HB3 -0.27 0.02 0.05 -0.04 1.64 1.39 2dsmA20 LEU 65 HG -0.07 -0.03 -0.05 -0.04 1.64 1.45 2dsmA20 LEU 65 HD13 -0.09 0.01 0.01 -0.04 0.93 0.81 2dsmA20 LEU 65 HD23 -0.13 0.03 0.01 -0.04 0.89 0.76 2dsmA20 GLU 66 H -0.01 -0.03 -0.21 -0.55 8.60 7.81 2dsmA20 GLU 66 HA -0.02 -0.05 0.22 -0.75 4.29 3.68 2dsmA20 GLU 66 HB2 0.04 0.29 -0.20 -0.04 2.09 2.18 2dsmA20 GLU 66 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 2dsmA20 GLU 66 HG2 0.04 -0.09 -0.06 -0.04 2.34 2.20 2dsmA20 GLU 66 HG3 0.03 0.22 -0.33 -0.04 2.34 2.21 2dsmA20 HIS 67 H 0.07 -0.01 -0.92 -0.55 8.41 6.99 2dsmA20 HIS 67 HA -0.14 0.11 0.44 -0.75 4.63 4.29 2dsmA20 HIS 67 HB2 -0.00 -0.07 0.01 -0.04 3.26 3.16 2dsmA20 HIS 67 HB3 0.08 0.03 -0.03 -0.04 3.20 3.24 2dsmA20 HIS 67 HD2 -0.06 0.10 -0.07 -0.04 6.97 6.89 2dsmA20 HIS 67 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 2dsmA20 HIS 68 H -0.04 0.18 0.11 -0.55 8.41 8.11 2dsmA20 HIS 68 HA 0.02 0.02 0.34 -0.75 4.63 4.26 2dsmA20 HIS 68 HB2 0.07 0.22 0.06 -0.04 3.26 3.57 2dsmA20 HIS 68 HB3 0.09 0.11 -0.00 -0.04 3.20 3.36 2dsmA20 HIS 68 HD2 0.03 -0.08 -0.17 -0.04 6.97 6.70 2dsmA20 HIS 68 HE1 0.01 0.06 0.00 -0.04 7.75 7.78 2dsmA20 HIS 69 H -0.10 0.11 -1.40 -0.55 8.41 6.48 2dsmA20 HIS 69 HA -0.01 -0.13 0.21 -0.75 4.63 3.96 2dsmA20 HIS 69 HB2 0.06 0.21 0.14 -0.04 3.26 3.62 2dsmA20 HIS 69 HB3 0.01 -0.05 0.05 -0.04 3.20 3.17 2dsmA20 HIS 69 HD2 -0.02 -0.09 0.03 -0.04 6.97 6.85 2dsmA20 HIS 69 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.64 2dsmA20 HIS 70 H -0.05 -0.03 -0.07 -0.55 8.41 7.72 2dsmA20 HIS 70 HA 0.03 -0.10 0.33 -0.75 4.63 4.14 2dsmA20 HIS 70 HB2 0.02 0.36 0.43 -0.04 3.26 4.03 2dsmA20 HIS 70 HB3 -0.07 0.02 -0.01 -0.04 3.20 3.09 2dsmA20 HIS 70 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 2dsmA20 HIS 70 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.66 2dsmA20 HIS 71 H 0.12 0.04 0.03 -0.55 8.41 8.05 2dsmA20 HIS 71 HA 0.06 0.02 0.31 -0.75 4.63 4.26 2dsmA20 HIS 71 HB2 -0.01 0.04 0.02 -0.04 3.26 3.28 2dsmA20 HIS 71 HB3 0.02 -0.07 0.10 -0.04 3.20 3.21 2dsmA20 HIS 71 HD2 0.04 -0.07 0.07 -0.04 6.97 6.97 2dsmA20 HIS 71 HE1 0.03 0.02 -0.00 -0.04 7.75 7.76 2dsmA20 HIS 72 H 0.17 0.07 0.08 -0.55 8.41 8.19 2dsmA20 HIS 72 HA 0.08 0.06 0.20 -0.75 4.63 4.21 2dsmA20 HIS 72 HB2 0.01 0.16 -0.40 -0.04 3.26 3.00 2dsmA20 HIS 72 HB3 0.10 0.08 -0.07 -0.04 3.20 3.27 2dsmA20 HIS 72 HD2 -0.00 0.02 0.05 -0.04 6.97 6.99 2dsmA20 HIS 72 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70