============================================================================= 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 23.051 -14.466 9.481 -99.200 -91.000 TRP6 11 1.020 24.231 -16.116 10.686 -99.200 -91.000 HIS 12 0.900 25.819 -6.007 7.573 -99.200 -91.000 PHE 24 1.000 15.815 5.379 -12.964 -99.200 -91.000 TYR 25 0.840 24.003 4.901 -15.745 -99.200 -91.000 TYR 35 0.840 23.437 12.691 -3.381 -99.200 -91.000 TYR 51 0.840 13.675 9.969 -12.252 -99.200 -91.000 PHE 58 1.000 6.928 19.072 -9.201 -99.200 -91.000 PHE 60 1.000 2.763 14.285 -9.920 -99.200 -91.000 HIS 67 0.900 -9.593 -2.197 -7.357 -99.200 -91.000 HIS 68 0.900 -8.277 1.815 -14.186 -99.200 -91.000 HIS 69 0.900 -12.819 -5.019 -12.826 -99.200 -91.000 HIS 70 0.900 -5.149 -4.843 -15.843 -99.200 -91.000 HIS 71 0.900 -12.857 -7.237 -22.197 -99.200 -91.000 HIS 72 0.900 -13.982 0.274 -21.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA3 MET 1 HA -0.00 0.02 0.22 -0.75 4.52 4.00 2dsmA3 MET 1 HB2 -0.00 -0.09 0.10 -0.04 2.15 2.12 2dsmA3 MET 1 HB3 -0.00 0.04 -0.05 -0.04 2.03 1.97 2dsmA3 MET 1 HG2 -0.00 0.02 0.04 -0.04 2.63 2.64 2dsmA3 MET 1 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 2dsmA3 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2dsmA3 VAL 2 H -0.00 0.14 0.10 -0.55 8.24 7.93 2dsmA3 VAL 2 HA -0.01 0.23 0.78 -0.75 4.13 4.38 2dsmA3 VAL 2 HB -0.01 0.03 0.12 -0.04 2.12 2.23 2dsmA3 VAL 2 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2dsmA3 VAL 2 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.84 2dsmA3 GLU 3 H -0.00 0.07 -0.07 -0.55 8.60 8.05 2dsmA3 GLU 3 HA -0.00 0.10 0.48 -0.75 4.29 4.11 2dsmA3 GLU 3 HB2 -0.00 -0.10 0.11 -0.04 2.09 2.05 2dsmA3 GLU 3 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.95 2dsmA3 GLU 3 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 2dsmA3 GLU 3 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 2dsmA3 ASN 4 H -0.00 0.04 -0.08 -0.55 8.53 7.94 2dsmA3 ASN 4 HA -0.01 0.03 0.29 -0.75 4.76 4.32 2dsmA3 ASN 4 HB2 -0.01 0.25 -0.23 -0.04 2.88 2.85 2dsmA3 ASN 4 HB3 -0.01 -0.04 -0.05 -0.04 2.79 2.64 2dsmA3 ASN 4 HD21 -0.01 0.03 -0.14 -0.04 7.03 6.87 2dsmA3 ASN 4 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 2dsmA3 PRO 5 HA -0.00 0.09 0.41 -0.51 4.44 4.43 2dsmA3 PRO 5 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 2dsmA3 PRO 5 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2dsmA3 PRO 5 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 2dsmA3 PRO 5 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2dsmA3 PRO 5 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 2dsmA3 PRO 5 HD3 -0.00 0.06 0.10 -0.04 3.65 3.77 2dsmA3 MET 6 H -0.01 0.26 0.23 -0.55 8.47 8.40 2dsmA3 MET 6 HA -0.02 0.00 0.57 -0.75 4.52 4.32 2dsmA3 MET 6 HB2 -0.05 0.07 0.08 -0.04 2.15 2.21 2dsmA3 MET 6 HB3 -0.03 0.07 0.13 -0.04 2.03 2.16 2dsmA3 MET 6 HG2 -0.02 0.02 0.18 -0.04 2.63 2.77 2dsmA3 MET 6 HG3 -0.03 -0.03 0.03 -0.04 2.56 2.49 2dsmA3 MET 6 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 2dsmA3 VAL 7 H -0.02 0.15 0.22 -0.55 8.24 8.04 2dsmA3 VAL 7 HA 0.01 0.13 0.47 -0.75 4.13 3.98 2dsmA3 VAL 7 HB 0.00 0.06 0.09 -0.04 2.12 2.23 2dsmA3 VAL 7 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 2dsmA3 VAL 7 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 2dsmA3 ILE 8 H -0.05 0.06 -0.12 -0.55 8.25 7.60 2dsmA3 ILE 8 HA -0.05 0.21 0.96 -0.75 4.18 4.54 2dsmA3 ILE 8 HB -0.03 0.01 -0.10 -0.04 1.89 1.73 2dsmA3 ILE 8 HG12 -0.21 0.02 -0.29 -0.04 1.49 0.97 2dsmA3 ILE 8 HG13 -0.10 0.02 0.06 -0.04 1.21 1.15 2dsmA3 ILE 8 HG23 -0.07 -0.02 -0.02 -0.04 0.93 0.78 2dsmA3 ILE 8 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 2dsmA3 ASN 9 H -0.45 0.21 0.15 -0.55 8.53 7.89 2dsmA3 ASN 9 HA -0.37 0.19 0.88 -0.75 4.76 4.71 2dsmA3 ASN 9 HB2 -0.53 -0.01 0.01 -0.04 2.88 2.31 2dsmA3 ASN 9 HB3 -0.89 0.02 -0.12 -0.04 2.79 1.75 2dsmA3 ASN 9 HD21 -0.02 -0.03 -0.29 -0.04 7.03 6.65 2dsmA3 ASN 9 HD22 -0.02 0.05 -0.15 -0.04 7.74 7.59 2dsmA3 ASN 10 H -0.41 0.21 0.08 -0.55 8.53 7.86 2dsmA3 ASN 10 HA -0.42 0.16 0.91 -0.75 4.76 4.65 2dsmA3 ASN 10 HB2 -0.16 0.02 -0.00 -0.04 2.88 2.69 2dsmA3 ASN 10 HB3 -0.12 0.01 0.16 -0.04 2.79 2.80 2dsmA3 ASN 10 HD21 -0.06 0.01 -0.03 -0.04 7.03 6.90 2dsmA3 ASN 10 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.62 2dsmA3 TRP 11 H -0.07 0.23 0.04 -0.55 7.97 7.62 2dsmA3 TRP 11 HA -0.01 0.16 0.76 -0.75 4.62 4.77 2dsmA3 TRP 11 HB2 0.00 -0.01 0.17 -0.04 3.23 3.36 2dsmA3 TRP 11 HB3 -0.02 0.03 0.00 -0.04 3.23 3.20 2dsmA3 TRP 11 HD1 -0.02 0.04 -0.08 -0.04 7.22 7.12 2dsmA3 TRP 11 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.10 2dsmA3 TRP 11 HE3 0.01 -0.05 0.09 -0.04 7.59 7.60 2dsmA3 TRP 11 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 2dsmA3 TRP 11 HZ3 0.01 -0.03 0.07 -0.04 7.13 7.13 2dsmA3 TRP 11 HH2 0.00 -0.01 0.06 -0.04 7.19 7.21 2dsmA3 HIS 12 H 0.05 0.29 0.13 -0.55 8.41 8.33 2dsmA3 HIS 12 HA 0.09 0.16 0.92 -0.75 4.63 5.05 2dsmA3 HIS 12 HB2 0.03 -0.00 -0.02 -0.04 3.26 3.23 2dsmA3 HIS 12 HB3 0.02 -0.01 -0.09 -0.04 3.20 3.08 2dsmA3 HIS 12 HD2 0.02 -0.01 -0.41 -0.04 6.97 6.53 2dsmA3 HIS 12 HE1 -0.00 -0.00 -0.00 -0.04 7.75 7.70 2dsmA3 ASP 13 H 0.13 0.15 0.08 -0.55 8.40 8.21 2dsmA3 ASP 13 HA -0.00 0.09 0.48 -0.75 4.63 4.44 2dsmA3 ASP 13 HB2 0.05 0.02 0.10 -0.04 2.71 2.83 2dsmA3 ASP 13 HB3 0.06 -0.01 0.23 -0.04 2.70 2.94 2dsmA3 LYS 14 H -0.11 0.46 0.25 -0.55 8.42 8.47 2dsmA3 LYS 14 HA 0.03 -0.05 0.35 -0.75 4.32 3.90 2dsmA3 LYS 14 HB2 0.30 -0.05 -0.51 -0.04 1.87 1.58 2dsmA3 LYS 14 HB3 0.21 0.05 -0.22 -0.04 1.79 1.78 2dsmA3 LYS 14 HG2 0.07 0.00 0.13 -0.04 1.46 1.62 2dsmA3 LYS 14 HG3 0.07 0.11 0.26 -0.04 1.46 1.86 2dsmA3 LYS 14 HD2 0.05 -0.05 0.07 -0.04 1.69 1.72 2dsmA3 LYS 14 HD3 0.10 0.01 -0.01 -0.04 1.68 1.74 2dsmA3 LYS 14 HE2 0.12 0.02 -0.09 -0.04 2.99 2.99 2dsmA3 LYS 14 HE3 0.06 0.04 0.16 -0.04 2.99 3.20 2dsmA3 LEU 15 H 0.02 0.07 0.14 -0.55 8.37 8.06 2dsmA3 LEU 15 HA -0.02 0.22 0.91 -0.75 4.35 4.71 2dsmA3 LEU 15 HB2 0.01 -0.07 0.18 -0.04 1.64 1.72 2dsmA3 LEU 15 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 2dsmA3 LEU 15 HG -0.01 0.06 0.01 -0.04 1.64 1.66 2dsmA3 LEU 15 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2dsmA3 LEU 15 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 2dsmA3 THR 16 H 0.03 0.01 0.14 -0.55 8.28 7.91 2dsmA3 THR 16 HA 0.03 0.22 0.79 -0.75 4.39 4.67 2dsmA3 THR 16 HB 0.02 0.00 -0.11 -0.04 4.32 4.19 2dsmA3 THR 16 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2dsmA3 GLU 17 H 0.02 0.27 0.05 -0.55 8.60 8.40 2dsmA3 GLU 17 HA 0.04 0.16 0.71 -0.75 4.29 4.44 2dsmA3 GLU 17 HB2 0.01 0.01 0.20 -0.04 2.09 2.28 2dsmA3 GLU 17 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2dsmA3 GLU 17 HG2 0.06 0.06 -0.11 -0.04 2.34 2.31 2dsmA3 GLU 17 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 2dsmA3 THR 18 H 0.02 0.28 0.09 -0.55 8.28 8.12 2dsmA3 THR 18 HA 0.01 0.07 0.36 -0.75 4.39 4.08 2dsmA3 THR 18 HB 0.00 0.06 0.06 -0.04 4.32 4.39 2dsmA3 THR 18 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 2dsmA3 ASP 19 H -0.00 0.15 0.32 -0.55 8.40 8.32 2dsmA3 ASP 19 HA -0.01 0.21 0.83 -0.75 4.63 4.90 2dsmA3 ASP 19 HB2 -0.01 0.00 0.18 -0.04 2.71 2.85 2dsmA3 ASP 19 HB3 0.00 0.02 -0.05 -0.04 2.70 2.63 2dsmA3 VAL 20 H -0.01 0.71 0.20 -0.55 8.24 8.59 2dsmA3 VAL 20 HA -0.03 0.08 0.58 -0.75 4.13 4.01 2dsmA3 VAL 20 HB -0.01 -0.03 0.29 -0.04 2.12 2.34 2dsmA3 VAL 20 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2dsmA3 VAL 20 HG23 -0.01 0.01 0.08 -0.04 0.95 0.98 2dsmA3 GLN 21 H -0.07 0.53 0.30 -0.55 8.47 8.68 2dsmA3 GLN 21 HA -0.03 0.15 0.83 -0.75 4.36 4.56 2dsmA3 GLN 21 HB2 -0.07 -0.01 0.03 -0.04 2.15 2.06 2dsmA3 GLN 21 HB3 -0.06 0.01 -0.10 -0.04 2.02 1.83 2dsmA3 GLN 21 HG2 -0.16 0.36 0.23 -0.04 2.40 2.79 2dsmA3 GLN 21 HG3 -0.24 -0.17 -0.12 -0.04 2.39 1.82 2dsmA3 GLN 21 HE21 -0.34 0.17 -0.05 -0.04 6.97 6.71 2dsmA3 GLN 21 HE22 -0.24 -0.06 -0.07 -0.04 7.69 7.28 2dsmA3 ILE 22 H -0.02 0.23 0.16 -0.55 8.25 8.07 2dsmA3 ILE 22 HA -0.02 0.15 0.98 -0.75 4.18 4.54 2dsmA3 ILE 22 HB -0.00 0.01 0.02 -0.04 1.89 1.88 2dsmA3 ILE 22 HG12 -0.00 -0.02 -0.29 -0.04 1.49 1.14 2dsmA3 ILE 22 HG13 -0.01 -0.02 -0.37 -0.04 1.21 0.78 2dsmA3 ILE 22 HG23 0.02 0.14 -0.20 -0.04 0.93 0.85 2dsmA3 ILE 22 HD13 -0.00 0.02 -0.16 -0.04 0.88 0.69 2dsmA3 ASP 23 H 0.04 0.34 0.15 -0.55 8.40 8.37 2dsmA3 ASP 23 HA 0.09 0.19 0.52 -0.75 4.63 4.68 2dsmA3 ASP 23 HB2 0.15 -0.06 -0.27 -0.04 2.71 2.50 2dsmA3 ASP 23 HB3 0.07 0.11 -0.09 -0.04 2.70 2.74 2dsmA3 PHE 24 H 0.31 0.62 0.41 -0.55 8.34 9.12 2dsmA3 PHE 24 HA 0.07 0.13 0.43 -0.75 4.62 4.51 2dsmA3 PHE 24 HB2 0.21 0.09 0.16 -0.04 3.15 3.57 2dsmA3 PHE 24 HB3 0.15 -0.15 0.16 -0.04 3.06 3.18 2dsmA3 PHE 24 HD2 0.08 -0.03 -0.10 -0.04 7.28 7.20 2dsmA3 PHE 24 HE2 -0.06 0.01 -0.02 -0.04 7.38 7.27 2dsmA3 PHE 24 HZ -0.13 0.02 -0.01 -0.04 7.32 7.16 2dsmA3 TYR 25 H 0.34 -0.11 -0.17 -0.55 8.29 7.80 2dsmA3 TYR 25 HA 0.07 0.14 0.35 -0.75 4.56 4.37 2dsmA3 TYR 25 HB2 0.12 -0.07 0.11 -0.04 3.06 3.18 2dsmA3 TYR 25 HB3 0.06 -0.15 0.07 -0.04 2.98 2.91 2dsmA3 TYR 25 HD2 0.05 -0.04 -0.15 -0.04 7.15 6.97 2dsmA3 TYR 25 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 2dsmA3 GLY 26 H 0.15 -0.10 -0.21 -0.55 8.43 7.72 2dsmA3 GLY 26 HA2 -0.00 0.11 0.20 -0.51 4.01 3.81 2dsmA3 GLY 26 HA3 -0.04 0.26 0.91 -0.51 4.01 4.63 2dsmA3 ASP 27 H 0.17 -0.20 0.09 -0.55 8.40 7.91 2dsmA3 ASP 27 HA 0.07 0.28 0.88 -0.75 4.63 5.11 2dsmA3 ASP 27 HB2 0.17 -0.01 -0.04 -0.04 2.71 2.80 2dsmA3 ASP 27 HB3 0.05 -0.05 -0.04 -0.04 2.70 2.62 2dsmA3 GLU 28 H 0.02 0.14 0.15 -0.55 8.60 8.36 2dsmA3 GLU 28 HA -0.01 0.18 0.54 -0.75 4.29 4.25 2dsmA3 GLU 28 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 2dsmA3 GLU 28 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.96 2dsmA3 GLU 28 HG2 -0.00 0.07 -0.05 -0.04 2.34 2.32 2dsmA3 GLU 28 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 2dsmA3 VAL 29 H -0.06 0.87 0.35 -0.55 8.24 8.86 2dsmA3 VAL 29 HA -0.07 0.07 0.91 -0.75 4.13 4.29 2dsmA3 VAL 29 HB -0.24 0.04 -0.02 -0.04 2.12 1.86 2dsmA3 VAL 29 HG13 -0.63 0.00 -0.19 -0.04 0.97 0.12 2dsmA3 VAL 29 HG23 -0.06 -0.03 -0.21 -0.04 0.95 0.61 2dsmA3 THR 30 H -0.03 0.13 0.04 -0.55 8.28 7.86 2dsmA3 THR 30 HA -0.04 0.34 0.85 -0.75 4.39 4.78 2dsmA3 THR 30 HB -0.01 0.07 0.15 -0.04 4.32 4.49 2dsmA3 THR 30 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.08 2dsmA3 PRO 31 HA 0.09 0.15 0.46 -0.51 4.44 4.62 2dsmA3 PRO 31 HB2 0.03 0.05 0.04 -0.04 2.28 2.35 2dsmA3 PRO 31 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 2dsmA3 PRO 31 HG2 0.01 0.02 0.03 -0.04 2.03 2.06 2dsmA3 PRO 31 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2dsmA3 PRO 31 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 2dsmA3 PRO 31 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 2dsmA3 VAL 32 H 0.02 -0.03 -0.68 -0.55 8.24 7.00 2dsmA3 VAL 32 HA 0.03 0.21 0.70 -0.75 4.13 4.32 2dsmA3 VAL 32 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 2dsmA3 VAL 32 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 2dsmA3 VAL 32 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 2dsmA3 ASP 33 H 0.06 0.51 -0.28 -0.55 8.40 8.14 2dsmA3 ASP 33 HA 0.05 0.12 0.89 -0.75 4.63 4.93 2dsmA3 ASP 33 HB2 0.03 0.12 0.17 -0.04 2.71 2.99 2dsmA3 ASP 33 HB3 0.06 -0.05 -0.03 -0.04 2.70 2.64 2dsmA3 ASP 34 H 0.06 0.14 0.14 -0.55 8.40 8.20 2dsmA3 ASP 34 HA 0.05 0.18 0.71 -0.75 4.63 4.81 2dsmA3 ASP 34 HB2 0.02 -0.08 0.23 -0.04 2.71 2.83 2dsmA3 ASP 34 HB3 -0.00 0.04 0.06 -0.04 2.70 2.75 2dsmA3 TYR 35 H -0.04 0.34 0.24 -0.55 8.29 8.28 2dsmA3 TYR 35 HA 0.00 0.02 1.01 -0.75 4.56 4.84 2dsmA3 TYR 35 HB2 0.02 -0.01 -0.12 -0.04 3.06 2.91 2dsmA3 TYR 35 HB3 0.01 -0.05 -0.30 -0.04 2.98 2.59 2dsmA3 TYR 35 HD2 0.00 0.14 -0.18 -0.04 7.15 7.07 2dsmA3 TYR 35 HE2 0.00 0.02 -0.11 -0.04 6.85 6.72 2dsmA3 VAL 36 H 0.12 0.62 0.29 -0.55 8.24 8.72 2dsmA3 VAL 36 HA -0.19 0.19 0.80 -0.75 4.13 4.17 2dsmA3 VAL 36 HB -0.03 -0.04 -0.01 -0.04 2.12 2.00 2dsmA3 VAL 36 HG13 -0.09 0.01 -0.16 -0.04 0.97 0.68 2dsmA3 VAL 36 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.60 2dsmA3 ILE 37 H -0.07 0.22 0.10 -0.55 8.25 7.96 2dsmA3 ILE 37 HA 0.04 0.26 1.04 -0.75 4.18 4.77 2dsmA3 ILE 37 HB 0.01 0.01 0.10 -0.04 1.89 1.96 2dsmA3 ILE 37 HG12 0.21 -0.01 -0.25 -0.04 1.49 1.39 2dsmA3 ILE 37 HG13 0.21 -0.06 -0.24 -0.04 1.21 1.09 2dsmA3 ILE 37 HG23 0.02 -0.01 -0.39 -0.04 0.93 0.50 2dsmA3 ILE 37 HD13 0.18 0.03 -0.12 -0.04 0.88 0.93 2dsmA3 ASP 38 H -0.08 0.67 0.12 -0.55 8.40 8.56 2dsmA3 ASP 38 HA -0.19 0.19 0.82 -0.75 4.63 4.70 2dsmA3 ASP 38 HB2 -0.29 -0.01 -0.10 -0.04 2.71 2.27 2dsmA3 ASP 38 HB3 -0.52 0.03 0.10 -0.04 2.70 2.26 2dsmA3 GLY 39 H -0.12 0.28 0.04 -0.55 8.43 8.08 2dsmA3 GLY 39 HA2 -0.07 0.09 0.33 -0.51 4.01 3.85 2dsmA3 GLY 39 HA3 -0.09 0.11 0.34 -0.51 4.01 3.86 2dsmA3 GLY 40 H -0.03 0.09 -0.15 -0.55 8.43 7.79 2dsmA3 GLY 40 HA2 0.01 0.00 0.26 -0.51 4.01 3.77 2dsmA3 GLY 40 HA3 0.01 0.17 0.50 -0.51 4.01 4.18 2dsmA3 GLU 41 H -0.00 0.17 -1.18 -0.55 8.60 7.05 2dsmA3 GLU 41 HA 0.09 0.15 0.71 -0.75 4.29 4.48 2dsmA3 GLU 41 HB2 0.13 0.07 -0.01 -0.04 2.09 2.24 2dsmA3 GLU 41 HB3 0.04 0.13 0.02 -0.04 1.99 2.14 2dsmA3 GLU 41 HG2 0.50 -0.00 -0.01 -0.04 2.34 2.78 2dsmA3 GLU 41 HG3 0.32 0.00 -0.16 -0.04 2.34 2.46 2dsmA3 ILE 42 H 0.11 0.23 0.16 -0.55 8.25 8.20 2dsmA3 ILE 42 HA 0.13 0.16 0.68 -0.75 4.18 4.39 2dsmA3 ILE 42 HB 0.06 0.08 0.02 -0.04 1.89 2.00 2dsmA3 ILE 42 HG12 0.07 0.00 -0.17 -0.04 1.49 1.35 2dsmA3 ILE 42 HG13 0.06 0.04 -0.06 -0.04 1.21 1.20 2dsmA3 ILE 42 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.64 2dsmA3 ILE 42 HD13 -0.04 0.06 -0.07 -0.04 0.88 0.79 2dsmA3 ILE 43 H 0.16 0.64 0.28 -0.55 8.25 8.78 2dsmA3 ILE 43 HA 0.21 -0.14 0.83 -0.75 4.18 4.32 2dsmA3 ILE 43 HB 0.10 0.03 0.07 -0.04 1.89 2.05 2dsmA3 ILE 43 HG12 0.42 0.01 -0.07 -0.04 1.49 1.81 2dsmA3 ILE 43 HG13 0.28 0.12 -0.43 -0.04 1.21 1.13 2dsmA3 ILE 43 HG23 0.18 0.04 -0.06 -0.04 0.93 1.05 2dsmA3 ILE 43 HD13 -0.08 0.04 -0.12 -0.04 0.88 0.69 2dsmA3 LEU 44 H 0.13 0.02 0.13 -0.55 8.37 8.11 2dsmA3 LEU 44 HA 0.11 0.21 0.68 -0.75 4.35 4.60 2dsmA3 LEU 44 HB2 0.01 -0.08 0.14 -0.04 1.64 1.67 2dsmA3 LEU 44 HB3 0.01 0.01 0.12 -0.04 1.64 1.74 2dsmA3 LEU 44 HG 0.06 -0.11 0.05 -0.04 1.64 1.60 2dsmA3 LEU 44 HD13 -0.05 0.03 -0.01 -0.04 0.93 0.86 2dsmA3 LEU 44 HD23 0.04 0.06 -0.07 -0.04 0.89 0.88 2dsmA3 ARG 45 H 0.06 0.66 0.39 -0.55 8.46 9.02 2dsmA3 ARG 45 HA 0.02 0.05 0.39 -0.75 4.34 4.05 2dsmA3 ARG 45 HB2 0.02 0.31 0.20 -0.04 1.90 2.39 2dsmA3 ARG 45 HB3 0.00 0.02 -0.00 -0.04 1.80 1.77 2dsmA3 ARG 45 HG2 -0.01 -0.01 -0.10 -0.04 1.67 1.51 2dsmA3 ARG 45 HG3 -0.01 0.04 -0.04 -0.04 1.67 1.62 2dsmA3 ARG 45 HD2 -0.00 -0.10 0.05 -0.04 3.22 3.12 2dsmA3 ARG 45 HD3 -0.02 0.05 -0.03 -0.04 3.22 3.18 2dsmA3 GLU 46 H -0.00 -0.01 -0.56 -0.55 8.60 7.48 2dsmA3 GLU 46 HA -0.02 0.15 0.27 -0.75 4.29 3.94 2dsmA3 GLU 46 HB2 -0.06 0.03 0.08 -0.04 2.09 2.09 2dsmA3 GLU 46 HB3 -0.11 -0.08 0.05 -0.04 1.99 1.81 2dsmA3 GLU 46 HG2 -0.09 0.02 -0.15 -0.04 2.34 2.08 2dsmA3 GLU 46 HG3 -0.06 0.04 0.04 -0.04 2.34 2.33 2dsmA3 ASN 47 H 0.01 0.18 -0.15 -0.55 8.53 8.02 2dsmA3 ASN 47 HA 0.03 0.26 0.86 -0.75 4.76 5.15 2dsmA3 ASN 47 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 2dsmA3 ASN 47 HB3 0.14 -0.02 0.04 -0.04 2.79 2.91 2dsmA3 ASN 47 HD21 0.49 -0.03 0.01 -0.04 7.03 7.46 2dsmA3 ASN 47 HD22 0.22 0.07 0.02 -0.04 7.74 8.00 2dsmA3 LEU 48 H 0.03 0.25 -0.48 -0.55 8.37 7.63 2dsmA3 LEU 48 HA 0.08 0.01 0.34 -0.75 4.35 4.03 2dsmA3 LEU 48 HB2 0.04 0.14 -0.12 -0.04 1.64 1.67 2dsmA3 LEU 48 HB3 0.02 0.13 0.07 -0.04 1.64 1.82 2dsmA3 LEU 48 HG -0.00 -0.04 -0.21 -0.04 1.64 1.35 2dsmA3 LEU 48 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2dsmA3 LEU 48 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 2dsmA3 GLU 49 H 0.02 0.27 -0.26 -0.55 8.60 8.08 2dsmA3 GLU 49 HA 0.01 0.08 0.31 -0.75 4.29 3.93 2dsmA3 GLU 49 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 2dsmA3 GLU 49 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2dsmA3 GLU 49 HG2 0.01 0.01 -0.06 -0.04 2.34 2.27 2dsmA3 GLU 49 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2dsmA3 ARG 50 H 0.03 0.15 -0.54 -0.55 8.46 7.55 2dsmA3 ARG 50 HA 0.02 0.11 0.44 -0.75 4.34 4.15 2dsmA3 ARG 50 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 2dsmA3 ARG 50 HB3 0.00 0.23 0.19 -0.04 1.80 2.18 2dsmA3 ARG 50 HG2 -0.04 -0.00 -0.01 -0.04 1.67 1.58 2dsmA3 ARG 50 HG3 -0.06 -0.01 -0.24 -0.04 1.67 1.31 2dsmA3 ARG 50 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2dsmA3 ARG 50 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2dsmA3 TYR 51 H 0.08 0.31 -0.04 -0.55 8.29 8.09 2dsmA3 TYR 51 HA -0.11 0.07 0.33 -0.75 4.56 4.09 2dsmA3 TYR 51 HB2 -0.14 0.04 0.14 -0.04 3.06 3.05 2dsmA3 TYR 51 HB3 -0.09 0.02 0.05 -0.04 2.98 2.92 2dsmA3 TYR 51 HD2 -0.18 -0.09 0.08 -0.04 7.15 6.91 2dsmA3 TYR 51 HE2 -0.17 0.01 -0.02 -0.04 6.85 6.64 2dsmA3 LEU 52 H 0.07 0.73 -0.07 -0.55 8.37 8.55 2dsmA3 LEU 52 HA -0.02 -0.17 0.48 -0.75 4.35 3.88 2dsmA3 LEU 52 HB2 0.00 0.10 0.01 -0.04 1.64 1.71 2dsmA3 LEU 52 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.60 2dsmA3 LEU 52 HG -0.03 0.04 -0.03 -0.04 1.64 1.58 2dsmA3 LEU 52 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.74 2dsmA3 LEU 52 HD23 -0.13 -0.02 -0.12 -0.04 0.89 0.57 2dsmA3 ARG 53 H 0.05 0.26 -0.53 -0.55 8.46 7.68 2dsmA3 ARG 53 HA 0.04 0.05 0.47 -0.75 4.34 4.13 2dsmA3 ARG 53 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 2dsmA3 ARG 53 HB3 0.03 0.09 0.17 -0.04 1.80 2.05 2dsmA3 ARG 53 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.59 2dsmA3 ARG 53 HG3 0.03 -0.01 0.11 -0.04 1.67 1.75 2dsmA3 ARG 53 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 2dsmA3 ARG 53 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2dsmA3 GLU 54 H 0.08 0.20 -0.37 -0.55 8.60 7.96 2dsmA3 GLU 54 HA 0.06 0.12 0.63 -0.75 4.29 4.34 2dsmA3 GLU 54 HB2 0.13 -0.07 0.25 -0.04 2.09 2.36 2dsmA3 GLU 54 HB3 0.06 -0.03 0.05 -0.04 1.99 2.04 2dsmA3 GLU 54 HG2 0.01 0.38 0.06 -0.04 2.34 2.75 2dsmA3 GLU 54 HG3 -0.04 -0.08 -0.01 -0.04 2.34 2.17 2dsmA3 GLN 55 H 0.17 0.34 0.21 -0.55 8.47 8.63 2dsmA3 GLN 55 HA 0.20 0.25 0.81 -0.75 4.36 4.87 2dsmA3 GLN 55 HB2 0.21 0.17 0.11 -0.04 2.15 2.60 2dsmA3 GLN 55 HB3 0.20 -0.02 0.02 -0.04 2.02 2.18 2dsmA3 GLN 55 HG2 0.10 0.06 0.05 -0.04 2.40 2.57 2dsmA3 GLN 55 HG3 -0.07 -0.26 -0.31 -0.04 2.39 1.71 2dsmA3 GLN 55 HE21 -0.33 -0.15 -0.35 -0.04 6.97 6.10 2dsmA3 GLN 55 HE22 -0.11 0.05 -0.18 -0.04 7.69 7.40 2dsmA3 LEU 56 H 0.05 0.16 0.11 -0.55 8.37 8.15 2dsmA3 LEU 56 HA -0.05 -0.02 0.42 -0.75 4.35 3.94 2dsmA3 LEU 56 HB2 0.10 0.20 -0.20 -0.04 1.64 1.69 2dsmA3 LEU 56 HB3 0.23 0.15 0.02 -0.04 1.64 2.00 2dsmA3 LEU 56 HG -0.11 -0.08 0.16 -0.04 1.64 1.57 2dsmA3 LEU 56 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 2dsmA3 LEU 56 HD23 0.19 -0.01 0.01 -0.04 0.89 1.04 2dsmA3 GLY 57 H -0.21 0.07 -0.19 -0.55 8.43 7.55 2dsmA3 GLY 57 HA2 -0.31 -0.09 0.24 -0.51 4.01 3.34 2dsmA3 GLY 57 HA3 -0.44 0.17 0.34 -0.51 4.01 3.57 2dsmA3 PHE 58 H -0.19 0.31 -0.80 -0.55 8.34 7.10 2dsmA3 PHE 58 HA -0.27 0.10 0.69 -0.75 4.62 4.39 2dsmA3 PHE 58 HB2 -0.24 0.11 0.13 -0.04 3.15 3.11 2dsmA3 PHE 58 HB3 -0.80 -0.04 -0.05 -0.04 3.06 2.13 2dsmA3 PHE 58 HD2 -0.08 0.14 0.03 -0.04 7.28 7.32 2dsmA3 PHE 58 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.31 2dsmA3 PHE 58 HZ -0.01 -0.05 0.01 -0.04 7.32 7.23 2dsmA3 GLU 59 H -0.15 0.22 0.04 -0.55 8.60 8.16 2dsmA3 GLU 59 HA -0.03 0.15 0.84 -0.75 4.29 4.50 2dsmA3 GLU 59 HB2 -0.07 0.01 -0.03 -0.04 2.09 1.95 2dsmA3 GLU 59 HB3 -0.06 -0.04 0.18 -0.04 1.99 2.03 2dsmA3 GLU 59 HG2 0.03 -0.03 -0.37 -0.04 2.34 1.94 2dsmA3 GLU 59 HG3 0.05 0.01 -0.05 -0.04 2.34 2.31 2dsmA3 PHE 60 H 0.12 0.27 0.05 -0.55 8.34 8.22 2dsmA3 PHE 60 HA 0.04 0.07 0.60 -0.75 4.62 4.58 2dsmA3 PHE 60 HB2 0.04 0.00 0.16 -0.04 3.15 3.31 2dsmA3 PHE 60 HB3 0.03 -0.01 -0.02 -0.04 3.06 3.02 2dsmA3 PHE 60 HD2 0.03 -0.00 0.02 -0.04 7.28 7.29 2dsmA3 PHE 60 HE2 -0.01 0.04 0.01 -0.04 7.38 7.37 2dsmA3 PHE 60 HZ -0.21 0.02 -0.01 -0.04 7.32 7.08 2dsmA3 LYS 61 H 0.10 0.24 0.14 -0.55 8.42 8.34 2dsmA3 LYS 61 HA 0.09 0.13 0.92 -0.75 4.32 4.70 2dsmA3 LYS 61 HB2 0.04 0.00 0.16 -0.04 1.87 2.03 2dsmA3 LYS 61 HB3 0.05 0.06 0.03 -0.04 1.79 1.88 2dsmA3 LYS 61 HG2 0.05 -0.02 -0.32 -0.04 1.46 1.13 2dsmA3 LYS 61 HG3 0.03 -0.00 -0.03 -0.04 1.46 1.42 2dsmA3 LYS 61 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 2dsmA3 LYS 61 HD3 0.07 0.02 0.02 -0.04 1.68 1.75 2dsmA3 LYS 61 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.98 2dsmA3 LYS 61 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.95 2dsmA3 ASN 62 H 0.08 0.18 0.09 -0.55 8.53 8.33 2dsmA3 ASN 62 HA 0.05 0.17 0.65 -0.75 4.76 4.87 2dsmA3 ASN 62 HB2 0.05 0.03 0.06 -0.04 2.88 2.99 2dsmA3 ASN 62 HB3 0.03 -0.09 0.04 -0.04 2.79 2.74 2dsmA3 ASN 62 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 2dsmA3 ASN 62 HD22 0.05 0.01 -0.03 -0.04 7.74 7.73 2dsmA3 ALA 63 H 0.02 0.19 0.12 -0.55 8.40 8.19 2dsmA3 ALA 63 HA 0.02 0.18 0.45 -0.75 4.34 4.23 2dsmA3 ALA 63 HB3 -0.01 0.02 0.15 -0.04 1.41 1.54 2dsmA3 GLN 64 H 0.03 0.43 -1.24 -0.55 8.47 7.15 2dsmA3 GLN 64 HA 0.04 0.03 0.17 -0.75 4.36 3.84 2dsmA3 GLN 64 HB2 0.02 0.21 0.04 -0.04 2.15 2.39 2dsmA3 GLN 64 HB3 0.03 -0.05 0.17 -0.04 2.02 2.14 2dsmA3 GLN 64 HG2 0.03 -0.00 -0.00 -0.04 2.40 2.39 2dsmA3 GLN 64 HG3 0.03 0.02 -0.22 -0.04 2.39 2.17 2dsmA3 GLN 64 HE21 0.02 0.02 -0.13 -0.04 6.97 6.84 2dsmA3 GLN 64 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2dsmA3 LEU 65 H 0.01 -0.06 -0.68 -0.55 8.37 7.10 2dsmA3 LEU 65 HA 0.02 0.12 0.47 -0.75 4.35 4.20 2dsmA3 LEU 65 HB2 -0.10 0.04 -0.07 -0.04 1.64 1.47 2dsmA3 LEU 65 HB3 -0.05 0.08 -0.08 -0.04 1.64 1.55 2dsmA3 LEU 65 HG -0.03 0.07 0.08 -0.04 1.64 1.72 2dsmA3 LEU 65 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.83 2dsmA3 LEU 65 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2dsmA3 GLU 66 H 0.06 0.33 0.16 -0.55 8.60 8.60 2dsmA3 GLU 66 HA 0.08 0.18 0.79 -0.75 4.29 4.59 2dsmA3 GLU 66 HB2 0.09 0.08 0.09 -0.04 2.09 2.31 2dsmA3 GLU 66 HB3 0.10 -0.18 0.20 -0.04 1.99 2.07 2dsmA3 GLU 66 HG2 0.16 0.04 0.04 -0.04 2.34 2.54 2dsmA3 GLU 66 HG3 0.18 0.03 0.02 -0.04 2.34 2.53 2dsmA3 HIS 67 H 0.03 0.13 0.12 -0.55 8.41 8.14 2dsmA3 HIS 67 HA -0.17 0.04 0.26 -0.75 4.63 4.00 2dsmA3 HIS 67 HB2 -0.12 -0.11 -0.39 -0.04 3.26 2.60 2dsmA3 HIS 67 HB3 -0.24 0.13 -0.14 -0.04 3.20 2.90 2dsmA3 HIS 67 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.87 2dsmA3 HIS 67 HE1 -0.05 -0.00 0.00 -0.04 7.75 7.65 2dsmA3 HIS 68 H -0.08 -0.01 -0.45 -0.55 8.41 7.33 2dsmA3 HIS 68 HA -0.19 0.17 0.91 -0.75 4.63 4.77 2dsmA3 HIS 68 HB2 0.00 -0.06 -0.03 -0.04 3.26 3.13 2dsmA3 HIS 68 HB3 0.00 0.01 -0.11 -0.04 3.20 3.06 2dsmA3 HIS 68 HD2 0.04 -0.03 0.02 -0.04 6.97 6.96 2dsmA3 HIS 68 HE1 0.03 -0.02 0.00 -0.04 7.75 7.72 2dsmA3 HIS 69 H -0.14 0.19 0.12 -0.55 8.41 8.03 2dsmA3 HIS 69 HA -0.17 0.08 0.58 -0.75 4.63 4.38 2dsmA3 HIS 69 HB2 0.02 -0.03 0.18 -0.04 3.26 3.39 2dsmA3 HIS 69 HB3 -0.01 0.05 -0.00 -0.04 3.20 3.20 2dsmA3 HIS 69 HD2 -0.01 -0.01 0.08 -0.04 6.97 6.99 2dsmA3 HIS 69 HE1 -0.10 0.00 -0.02 -0.04 7.75 7.59 2dsmA3 HIS 70 H -0.09 0.19 0.13 -0.55 8.41 8.10 2dsmA3 HIS 70 HA 0.10 0.04 0.22 -0.75 4.63 4.24 2dsmA3 HIS 70 HB2 0.07 -0.00 0.22 -0.04 3.26 3.50 2dsmA3 HIS 70 HB3 0.06 0.02 0.08 -0.04 3.20 3.32 2dsmA3 HIS 70 HD2 0.06 -0.03 -0.13 -0.04 6.97 6.83 2dsmA3 HIS 70 HE1 0.02 -0.04 0.03 -0.04 7.75 7.72 2dsmA3 HIS 71 H 0.21 0.35 0.36 -0.55 8.41 8.78 2dsmA3 HIS 71 HA 0.09 0.04 0.35 -0.75 4.63 4.35 2dsmA3 HIS 71 HB2 0.07 0.19 0.15 -0.04 3.26 3.63 2dsmA3 HIS 71 HB3 0.07 -0.03 -0.23 -0.04 3.20 2.97 2dsmA3 HIS 71 HD2 0.04 0.00 0.04 -0.04 6.97 7.01 2dsmA3 HIS 71 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 2dsmA3 HIS 72 H 0.23 0.35 0.09 -0.55 8.41 8.53 2dsmA3 HIS 72 HA 0.09 0.05 0.23 -0.75 4.63 4.25 2dsmA3 HIS 72 HB2 -0.01 -0.04 -0.10 -0.04 3.26 3.08 2dsmA3 HIS 72 HB3 -0.08 0.24 0.28 -0.04 3.20 3.59 2dsmA3 HIS 72 HD2 0.03 -0.01 0.03 -0.04 6.97 6.97 2dsmA3 HIS 72 HE1 0.00 -0.00 0.02 -0.04 7.75 7.72