============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 3 0.840 0.873 3.593 6.916 -99.200 -91.000 TYR 6 0.840 -9.838 4.667 2.581 -99.200 -91.000 PHE 15 1.000 0.616 -8.801 1.413 -99.200 -91.000 HIS 16 0.900 -8.133 -10.203 -1.059 -99.200 -91.000 PHE 17 1.000 -6.192 -6.311 -7.593 -99.200 -91.000 TYR 20 0.840 5.917 -10.165 -5.045 -99.200 -91.000 HIS 31 0.900 -1.645 9.616 -7.889 -99.200 -91.000 TRP 43 1.040 0.906 -0.910 5.355 -99.200 -91.000 TRP6 43 1.020 0.033 -2.827 4.212 -99.200 -91.000 PHE 44 1.000 2.090 -3.313 -0.908 -99.200 -91.000 TRP 51 1.040 1.623 -12.713 3.909 -99.200 -91.000 TRP6 51 1.020 2.984 -14.005 2.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sanA17 MET 6 H -0.03 0.04 -0.07 -0.55 8.47 7.85 1sanA17 MET 6 HA -0.08 -0.12 0.22 -0.75 4.52 3.78 1sanA17 MET 6 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 1sanA17 MET 6 HB3 -0.00 -0.02 -0.01 -0.04 2.03 1.95 1sanA17 MET 6 HG2 -0.01 -0.06 0.03 -0.04 2.63 2.54 1sanA17 MET 6 HG3 -0.00 0.02 0.03 -0.04 2.56 2.57 1sanA17 MET 6 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.08 1sanA17 THR 7 H -0.32 0.25 0.17 -0.55 8.28 7.83 1sanA17 THR 7 HA -0.03 0.15 0.67 -0.75 4.39 4.43 1sanA17 THR 7 HB -0.09 -0.04 -0.13 -0.04 4.32 4.02 1sanA17 THR 7 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1sanA17 TYR 8 H 0.10 0.41 0.21 -0.55 8.29 8.46 1sanA17 TYR 8 HA -0.02 0.08 0.51 -0.75 4.56 4.38 1sanA17 TYR 8 HB2 0.00 0.04 -0.03 -0.04 3.06 3.04 1sanA17 TYR 8 HB3 -0.10 -0.04 0.05 -0.04 2.98 2.84 1sanA17 TYR 8 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.96 1sanA17 TYR 8 HE2 0.14 0.01 -0.20 -0.04 6.85 6.76 1sanA17 THR 9 H 0.06 0.12 0.13 -0.55 8.28 8.04 1sanA17 THR 9 HA 0.06 0.24 0.81 -0.75 4.39 4.74 1sanA17 THR 9 HB 0.09 0.01 0.20 -0.04 4.32 4.57 1sanA17 THR 9 HG23 0.06 0.07 0.05 -0.04 1.22 1.35 1sanA17 ARG 10 H 0.06 0.22 0.16 -0.55 8.46 8.35 1sanA17 ARG 10 HA 0.03 0.14 0.46 -0.75 4.34 4.22 1sanA17 ARG 10 HB2 0.05 0.06 0.16 -0.04 1.90 2.13 1sanA17 ARG 10 HB3 0.06 -0.03 0.12 -0.04 1.80 1.92 1sanA17 ARG 10 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.58 1sanA17 ARG 10 HG3 0.03 0.04 0.04 -0.04 1.67 1.75 1sanA17 ARG 10 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 1sanA17 ARG 10 HD3 0.04 0.02 0.02 -0.04 3.22 3.25 1sanA17 TYR 11 H 0.14 0.10 -0.06 -0.55 8.29 7.91 1sanA17 TYR 11 HA -0.02 0.12 0.39 -0.75 4.56 4.30 1sanA17 TYR 11 HB2 -0.01 0.07 0.10 -0.04 3.06 3.18 1sanA17 TYR 11 HB3 -0.01 -0.08 0.11 -0.04 2.98 2.96 1sanA17 TYR 11 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.07 1sanA17 TYR 11 HE2 -0.02 0.10 -0.01 -0.04 6.85 6.88 1sanA17 GLN 12 H -0.16 0.01 -0.26 -0.55 8.47 7.51 1sanA17 GLN 12 HA -0.71 0.11 0.36 -0.75 4.36 3.37 1sanA17 GLN 12 HB2 -0.06 -0.12 0.18 -0.04 2.15 2.12 1sanA17 GLN 12 HB3 -0.11 0.05 0.03 -0.04 2.02 1.95 1sanA17 GLN 12 HG2 -0.21 0.09 0.06 -0.04 2.40 2.30 1sanA17 GLN 12 HG3 -0.04 -0.04 0.08 -0.04 2.39 2.35 1sanA17 GLN 12 HE21 0.05 0.56 -0.00 -0.04 6.97 7.53 1sanA17 GLN 12 HE22 0.01 0.10 -0.23 -0.04 7.69 7.53 1sanA17 THR 13 H -0.14 0.59 -0.21 -0.55 8.28 7.98 1sanA17 THR 13 HA -0.54 -0.01 0.37 -0.75 4.39 3.46 1sanA17 THR 13 HB -0.06 0.13 0.13 -0.04 4.32 4.48 1sanA17 THR 13 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 1sanA17 LEU 14 H -0.14 0.58 -0.18 -0.55 8.37 8.09 1sanA17 LEU 14 HA -0.04 0.01 0.42 -0.75 4.35 3.99 1sanA17 LEU 14 HB2 -0.03 0.08 0.25 -0.04 1.64 1.90 1sanA17 LEU 14 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 1sanA17 LEU 14 HG 0.01 0.00 0.00 -0.04 1.64 1.62 1sanA17 LEU 14 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.86 1sanA17 LEU 14 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1sanA17 GLU 15 H -0.31 0.65 -0.05 -0.55 8.60 8.35 1sanA17 GLU 15 HA -0.09 0.03 0.37 -0.75 4.29 3.85 1sanA17 GLU 15 HB2 -0.29 0.02 0.08 -0.04 2.09 1.86 1sanA17 GLU 15 HB3 -0.35 0.05 0.09 -0.04 1.99 1.73 1sanA17 GLU 15 HG2 -0.10 -0.03 -0.09 -0.04 2.34 2.07 1sanA17 GLU 15 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 1sanA17 LEU 16 H -0.43 0.64 -0.14 -0.55 8.37 7.90 1sanA17 LEU 16 HA -0.29 -0.03 0.45 -0.75 4.35 3.74 1sanA17 LEU 16 HB2 -1.18 0.14 0.20 -0.04 1.64 0.76 1sanA17 LEU 16 HB3 -2.87 -0.03 -0.03 -0.04 1.64 -1.32 1sanA17 LEU 16 HG -0.50 0.02 0.01 -0.04 1.64 1.12 1sanA17 LEU 16 HD13 -1.18 -0.04 -0.19 -0.04 0.93 -0.52 1sanA17 LEU 16 HD23 -0.28 -0.02 -0.02 -0.04 0.89 0.53 1sanA17 GLU 17 H -0.27 0.63 -0.10 -0.55 8.60 8.32 1sanA17 GLU 17 HA 0.29 -0.01 0.52 -0.75 4.29 4.33 1sanA17 GLU 17 HB2 0.01 0.16 0.22 -0.04 2.09 2.44 1sanA17 GLU 17 HB3 0.09 0.03 0.07 -0.04 1.99 2.14 1sanA17 GLU 17 HG2 0.25 -0.05 0.05 -0.04 2.34 2.55 1sanA17 GLU 17 HG3 0.12 -0.01 0.01 -0.04 2.34 2.42 1sanA17 LYS 18 H 0.00 0.59 -0.10 -0.55 8.42 8.36 1sanA17 LYS 18 HA 0.12 0.01 0.35 -0.75 4.32 4.04 1sanA17 LYS 18 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 1sanA17 LYS 18 HB3 -0.03 0.08 0.16 -0.04 1.79 1.96 1sanA17 LYS 18 HG2 -0.07 -0.04 -0.02 -0.04 1.46 1.30 1sanA17 LYS 18 HG3 -0.14 -0.00 -0.14 -0.04 1.46 1.14 1sanA17 LYS 18 HD2 -0.21 -0.01 0.07 -0.04 1.69 1.50 1sanA17 LYS 18 HD3 0.08 -0.01 0.01 -0.04 1.68 1.72 1sanA17 LYS 18 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1sanA17 LYS 18 HE3 -0.22 0.00 -0.02 -0.04 2.99 2.71 1sanA17 GLU 19 H 0.05 0.65 -0.14 -0.55 8.60 8.62 1sanA17 GLU 19 HA 0.18 -0.04 0.45 -0.75 4.29 4.13 1sanA17 GLU 19 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 1sanA17 GLU 19 HB3 0.28 0.12 0.18 -0.04 1.99 2.52 1sanA17 GLU 19 HG2 0.00 -0.08 -0.06 -0.04 2.34 2.15 1sanA17 GLU 19 HG3 0.17 0.08 -0.15 -0.04 2.34 2.40 1sanA17 PHE 20 H 0.41 0.60 -0.05 -0.55 8.34 8.74 1sanA17 PHE 20 HA 0.18 0.19 0.38 -0.75 4.62 4.62 1sanA17 PHE 20 HB2 0.17 -0.04 0.11 -0.04 3.15 3.36 1sanA17 PHE 20 HB3 0.14 0.06 0.16 -0.04 3.06 3.38 1sanA17 PHE 20 HD2 -0.31 0.05 -0.08 -0.04 7.28 6.89 1sanA17 PHE 20 HE2 -0.77 0.04 -0.02 -0.04 7.38 6.59 1sanA17 PHE 20 HZ -1.58 -0.05 0.06 -0.04 7.32 5.70 1sanA17 HIS 21 H 0.33 0.67 -0.11 -0.55 8.41 8.75 1sanA17 HIS 21 HA 0.04 -0.02 0.43 -0.75 4.63 4.33 1sanA17 HIS 21 HB2 0.15 -0.08 0.04 -0.04 3.26 3.33 1sanA17 HIS 21 HB3 0.14 0.08 0.14 -0.04 3.20 3.52 1sanA17 HIS 21 HD2 0.08 -0.06 -0.04 -0.04 6.97 6.90 1sanA17 HIS 21 HE1 0.08 -0.04 -0.07 -0.04 7.75 7.68 1sanA17 PHE 22 H 0.05 0.58 -0.19 -0.55 8.34 8.24 1sanA17 PHE 22 HA -0.24 -0.06 0.46 -0.75 4.62 4.04 1sanA17 PHE 22 HB2 -0.22 -0.03 0.12 -0.04 3.15 2.98 1sanA17 PHE 22 HB3 -0.10 0.14 0.27 -0.04 3.06 3.34 1sanA17 PHE 22 HD2 -0.08 0.01 0.03 -0.04 7.28 7.20 1sanA17 PHE 22 HE2 -0.04 -0.05 -0.01 -0.04 7.38 7.23 1sanA17 PHE 22 HZ -0.03 -0.05 -0.02 -0.04 7.32 7.18 1sanA17 ASN 23 H -0.01 0.85 0.04 -0.55 8.53 8.85 1sanA17 ASN 23 HA -0.29 0.05 0.61 -0.75 4.76 4.37 1sanA17 ASN 23 HB2 -0.53 0.05 0.00 -0.04 2.88 2.36 1sanA17 ASN 23 HB3 -0.44 -0.05 -0.14 -0.04 2.79 2.12 1sanA17 ASN 23 HD21 -0.06 -0.00 -0.31 -0.04 7.03 6.62 1sanA17 ASN 23 HD22 -0.07 0.32 -0.44 -0.04 7.74 7.51 1sanA17 ARG 24 H -0.32 0.07 0.15 -0.55 8.46 7.81 1sanA17 ARG 24 HA -0.82 0.19 0.36 -0.75 4.34 3.31 1sanA17 ARG 24 HB2 -0.62 0.07 0.08 -0.04 1.90 1.39 1sanA17 ARG 24 HB3 -0.70 -0.08 0.14 -0.04 1.80 1.12 1sanA17 ARG 24 HG2 -0.93 -0.03 -0.00 -0.04 1.67 0.67 1sanA17 ARG 24 HG3 -1.78 -0.01 -0.16 -0.04 1.67 -0.32 1sanA17 ARG 24 HD2 -1.01 -0.04 0.02 -0.04 3.22 2.16 1sanA17 ARG 24 HD3 -1.40 0.01 0.08 -0.04 3.22 1.87 1sanA17 TYR 25 H -0.12 0.09 0.04 -0.55 8.29 7.75 1sanA17 TYR 25 HA 0.07 0.18 0.78 -0.75 4.56 4.84 1sanA17 TYR 25 HB2 -0.05 -0.04 0.08 -0.04 3.06 3.00 1sanA17 TYR 25 HB3 -0.02 0.02 -0.03 -0.04 2.98 2.92 1sanA17 TYR 25 HD2 -0.02 0.01 -0.00 -0.04 7.15 7.09 1sanA17 TYR 25 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.79 1sanA17 LEU 26 H 0.04 0.22 0.08 -0.55 8.37 8.17 1sanA17 LEU 26 HA -0.09 0.10 0.67 -0.75 4.35 4.28 1sanA17 LEU 26 HB2 -0.28 0.03 0.06 -0.04 1.64 1.41 1sanA17 LEU 26 HB3 -0.22 -0.04 -0.08 -0.04 1.64 1.26 1sanA17 LEU 26 HG -0.71 0.10 -0.26 -0.04 1.64 0.73 1sanA17 LEU 26 HD13 -1.07 -0.01 -0.10 -0.04 0.93 -0.29 1sanA17 LEU 26 HD23 -0.18 -0.00 -0.19 -0.04 0.89 0.48 1sanA17 THR 27 H -0.05 0.13 0.17 -0.55 8.28 7.99 1sanA17 THR 27 HA -0.02 0.19 0.64 -0.75 4.39 4.44 1sanA17 THR 27 HB -0.02 -0.01 0.14 -0.04 4.32 4.38 1sanA17 THR 27 HG23 -0.02 0.07 0.06 -0.04 1.22 1.29 1sanA17 ARG 28 H -0.02 0.23 0.15 -0.55 8.46 8.26 1sanA17 ARG 28 HA -0.04 0.12 0.36 -0.75 4.34 4.03 1sanA17 ARG 28 HB2 -0.02 0.08 0.14 -0.04 1.90 2.05 1sanA17 ARG 28 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.83 1sanA17 ARG 28 HG2 -0.03 -0.02 -0.10 -0.04 1.67 1.48 1sanA17 ARG 28 HG3 -0.02 0.02 0.05 -0.04 1.67 1.67 1sanA17 ARG 28 HD2 -0.01 0.03 0.01 -0.04 3.22 3.22 1sanA17 ARG 28 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1sanA17 ARG 29 H -0.03 0.08 -0.23 -0.55 8.46 7.72 1sanA17 ARG 29 HA -0.06 0.12 0.38 -0.75 4.34 4.02 1sanA17 ARG 29 HB2 -0.03 0.05 0.07 -0.04 1.90 1.96 1sanA17 ARG 29 HB3 -0.03 -0.04 0.08 -0.04 1.80 1.77 1sanA17 ARG 29 HG2 -0.03 0.02 -0.25 -0.04 1.67 1.36 1sanA17 ARG 29 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.61 1sanA17 ARG 29 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1sanA17 ARG 29 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 1sanA17 ARG 30 H -0.05 0.04 -0.17 -0.55 8.46 7.74 1sanA17 ARG 30 HA -0.04 0.09 0.38 -0.75 4.34 4.01 1sanA17 ARG 30 HB2 -0.02 0.02 0.12 -0.04 1.90 1.98 1sanA17 ARG 30 HB3 -0.06 -0.05 0.15 -0.04 1.80 1.80 1sanA17 ARG 30 HG2 -0.00 0.08 -0.02 -0.04 1.67 1.69 1sanA17 ARG 30 HG3 -0.04 -0.01 -0.16 -0.04 1.67 1.41 1sanA17 ARG 30 HD2 0.02 -0.05 0.05 -0.04 3.22 3.20 1sanA17 ARG 30 HD3 0.12 0.06 0.00 -0.04 3.22 3.36 1sanA17 ARG 31 H -0.09 0.66 -0.26 -0.55 8.46 8.22 1sanA17 ARG 31 HA -0.15 0.00 0.29 -0.75 4.34 3.73 1sanA17 ARG 31 HB2 -0.11 0.14 -0.08 -0.04 1.90 1.81 1sanA17 ARG 31 HB3 -0.07 0.06 -0.03 -0.04 1.80 1.72 1sanA17 ARG 31 HG2 -0.17 -0.04 -0.04 -0.04 1.67 1.38 1sanA17 ARG 31 HG3 -0.13 0.06 -0.10 -0.04 1.67 1.46 1sanA17 ARG 31 HD2 0.01 -0.07 -0.15 -0.04 3.22 2.96 1sanA17 ARG 31 HD3 -0.02 0.04 -0.11 -0.04 3.22 3.09 1sanA17 ILE 32 H -0.11 0.58 -0.23 -0.55 8.25 7.94 1sanA17 ILE 32 HA -0.17 -0.01 0.65 -0.75 4.18 3.89 1sanA17 ILE 32 HB -0.15 0.13 0.24 -0.04 1.89 2.07 1sanA17 ILE 32 HG12 -0.07 0.01 0.05 -0.04 1.49 1.44 1sanA17 ILE 32 HG13 -0.07 -0.03 0.00 -0.04 1.21 1.08 1sanA17 ILE 32 HG23 -0.48 -0.01 -0.09 -0.04 0.93 0.31 1sanA17 ILE 32 HD13 -0.04 -0.02 0.03 -0.04 0.88 0.82 1sanA17 GLU 33 H -0.16 0.65 -0.03 -0.55 8.60 8.51 1sanA17 GLU 33 HA -0.17 -0.01 0.40 -0.75 4.29 3.76 1sanA17 GLU 33 HB2 -0.07 0.12 0.25 -0.04 2.09 2.34 1sanA17 GLU 33 HB3 -0.04 0.01 0.06 -0.04 1.99 1.97 1sanA17 GLU 33 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 1sanA17 GLU 33 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 1sanA17 ILE 34 H -0.08 0.70 -0.04 -0.55 8.25 8.28 1sanA17 ILE 34 HA -0.03 0.03 0.40 -0.75 4.18 3.83 1sanA17 ILE 34 HB -0.05 0.02 0.04 -0.04 1.89 1.86 1sanA17 ILE 34 HG12 -0.05 -0.03 -0.19 -0.04 1.49 1.19 1sanA17 ILE 34 HG13 -0.06 -0.07 -0.04 -0.04 1.21 0.99 1sanA17 ILE 34 HG23 -0.11 0.08 -0.01 -0.04 0.93 0.85 1sanA17 ILE 34 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.71 1sanA17 ALA 35 H -0.06 0.61 -0.19 -0.55 8.40 8.21 1sanA17 ALA 35 HA 0.02 -0.12 0.43 -0.75 4.34 3.92 1sanA17 ALA 35 HB3 0.02 0.03 0.18 -0.04 1.41 1.60 1sanA17 HIS 36 H 0.03 0.65 -0.16 -0.55 8.41 8.38 1sanA17 HIS 36 HA 0.00 0.01 0.55 -0.75 4.63 4.43 1sanA17 HIS 36 HB2 -0.00 0.12 0.20 -0.04 3.26 3.53 1sanA17 HIS 36 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 1sanA17 HIS 36 HD2 0.00 -0.08 -0.08 -0.04 6.97 6.77 1sanA17 HIS 36 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 1sanA17 ALA 37 H 0.09 0.72 0.07 -0.55 8.40 8.73 1sanA17 ALA 37 HA 0.07 -0.00 0.34 -0.75 4.34 4.00 1sanA17 ALA 37 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 1sanA17 LEU 38 H 0.04 0.55 -0.24 -0.55 8.37 8.17 1sanA17 LEU 38 HA 0.08 0.01 0.51 -0.75 4.35 4.20 1sanA17 LEU 38 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 1sanA17 LEU 38 HB3 -0.06 -0.13 -0.02 -0.04 1.64 1.39 1sanA17 LEU 38 HG -0.07 0.23 0.00 -0.04 1.64 1.77 1sanA17 LEU 38 HD13 -0.20 -0.06 -0.03 -0.04 0.93 0.60 1sanA17 LEU 38 HD23 -0.25 -0.03 -0.16 -0.04 0.89 0.41 1sanA17 SER 39 H 0.06 0.34 -0.18 -0.55 8.46 8.14 1sanA17 SER 39 HA 0.05 0.13 0.49 -0.75 4.49 4.41 1sanA17 SER 39 HB2 0.01 -0.10 0.17 -0.04 3.95 3.99 1sanA17 SER 39 HB3 0.02 0.13 0.11 -0.04 3.93 4.15 1sanA17 LEU 40 H 0.04 0.46 0.24 -0.55 8.37 8.56 1sanA17 LEU 40 HA -0.01 0.22 0.79 -0.75 4.35 4.59 1sanA17 LEU 40 HB2 0.03 0.05 0.08 -0.04 1.64 1.75 1sanA17 LEU 40 HB3 0.02 -0.21 0.04 -0.04 1.64 1.45 1sanA17 LEU 40 HG -0.01 0.14 -0.23 -0.04 1.64 1.51 1sanA17 LEU 40 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 1sanA17 LEU 40 HD23 -0.15 -0.01 0.10 -0.04 0.89 0.79 1sanA17 THR 41 H -0.01 0.16 0.10 -0.55 8.28 7.99 1sanA17 THR 41 HA 0.02 0.24 0.12 -0.75 4.39 4.01 1sanA17 THR 41 HB 0.00 0.09 0.20 -0.04 4.32 4.58 1sanA17 THR 41 HG23 -0.02 0.05 0.05 -0.04 1.22 1.26 1sanA17 GLU 42 H 0.04 0.25 -0.69 -0.55 8.60 7.66 1sanA17 GLU 42 HA 0.04 0.07 0.34 -0.75 4.29 3.99 1sanA17 GLU 42 HB2 0.03 0.07 0.05 -0.04 2.09 2.20 1sanA17 GLU 42 HB3 0.03 0.17 0.22 -0.04 1.99 2.38 1sanA17 GLU 42 HG2 0.04 0.01 -0.16 -0.04 2.34 2.19 1sanA17 GLU 42 HG3 0.03 -0.07 -0.09 -0.04 2.34 2.16 1sanA17 ARG 43 H 0.04 0.81 0.06 -0.55 8.46 8.82 1sanA17 ARG 43 HA 0.06 0.08 0.35 -0.75 4.34 4.07 1sanA17 ARG 43 HB2 0.04 0.08 0.14 -0.04 1.90 2.11 1sanA17 ARG 43 HB3 0.03 0.04 0.13 -0.04 1.80 1.96 1sanA17 ARG 43 HG2 0.04 -0.03 -0.24 -0.04 1.67 1.40 1sanA17 ARG 43 HG3 0.05 -0.00 -0.03 -0.04 1.67 1.65 1sanA17 ARG 43 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 1sanA17 ARG 43 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1sanA17 GLN 44 H 0.04 0.05 -0.39 -0.55 8.47 7.63 1sanA17 GLN 44 HA 0.13 0.11 0.37 -0.75 4.36 4.22 1sanA17 GLN 44 HB2 -0.03 -0.22 0.07 -0.04 2.15 1.94 1sanA17 GLN 44 HB3 0.02 0.09 -0.05 -0.04 2.02 2.04 1sanA17 GLN 44 HG2 -0.32 0.09 0.14 -0.04 2.40 2.26 1sanA17 GLN 44 HG3 -0.83 0.10 0.06 -0.04 2.39 1.68 1sanA17 GLN 44 HE21 -0.04 -0.09 0.05 -0.04 6.97 6.84 1sanA17 GLN 44 HE22 -0.02 0.09 -0.02 -0.04 7.69 7.70 1sanA17 ILE 45 H 0.14 0.23 -0.33 -0.55 8.25 7.74 1sanA17 ILE 45 HA 0.34 0.07 0.40 -0.75 4.18 4.24 1sanA17 ILE 45 HB 0.09 0.10 0.10 -0.04 1.89 2.14 1sanA17 ILE 45 HG12 0.09 -0.20 -0.01 -0.04 1.49 1.33 1sanA17 ILE 45 HG13 0.04 0.07 -0.01 -0.04 1.21 1.27 1sanA17 ILE 45 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 1sanA17 ILE 45 HD13 0.05 0.02 -0.10 -0.04 0.88 0.80 1sanA17 LYS 46 H 0.15 0.58 -0.08 -0.55 8.42 8.52 1sanA17 LYS 46 HA 0.18 0.06 0.36 -0.75 4.32 4.16 1sanA17 LYS 46 HB2 0.08 -0.00 -0.00 -0.04 1.87 1.90 1sanA17 LYS 46 HB3 0.10 0.05 0.09 -0.04 1.79 1.99 1sanA17 LYS 46 HG2 0.08 0.03 -0.07 -0.04 1.46 1.46 1sanA17 LYS 46 HG3 0.09 0.01 0.01 -0.04 1.46 1.52 1sanA17 LYS 46 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1sanA17 LYS 46 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 1sanA17 LYS 46 HE2 0.05 -0.05 -0.10 -0.04 2.99 2.85 1sanA17 LYS 46 HE3 0.05 0.03 -0.03 -0.04 2.99 2.99 1sanA17 ILE 47 H 0.18 0.68 -0.10 -0.55 8.25 8.46 1sanA17 ILE 47 HA 0.11 0.03 0.41 -0.75 4.18 3.98 1sanA17 ILE 47 HB 0.21 0.10 0.18 -0.04 1.89 2.35 1sanA17 ILE 47 HG12 0.09 -0.01 0.04 -0.04 1.49 1.58 1sanA17 ILE 47 HG13 0.09 -0.07 -0.05 -0.04 1.21 1.14 1sanA17 ILE 47 HG23 0.19 -0.01 -0.09 -0.04 0.93 0.97 1sanA17 ILE 47 HD13 0.06 -0.00 0.01 -0.04 0.88 0.91 1sanA17 TRP 48 H 0.43 0.58 -0.16 -0.55 7.97 8.27 1sanA17 TRP 48 HA -0.05 -0.03 0.38 -0.75 4.62 4.16 1sanA17 TRP 48 HB2 0.03 0.07 0.14 -0.04 3.23 3.43 1sanA17 TRP 48 HB3 0.13 0.05 0.17 -0.04 3.23 3.53 1sanA17 TRP 48 HD1 -1.21 -0.01 -0.03 -0.04 7.22 5.93 1sanA17 TRP 48 HE1 -0.42 -0.01 -0.02 -0.04 10.20 9.71 1sanA17 TRP 48 HE3 -0.42 0.09 -0.31 -0.04 7.59 6.91 1sanA17 TRP 48 HZ2 -0.24 0.02 -0.04 -0.04 7.44 7.13 1sanA17 TRP 48 HZ3 -0.53 0.11 -0.12 -0.04 7.13 6.55 1sanA17 TRP 48 HH2 -0.27 0.04 -0.24 -0.04 7.19 6.68 1sanA17 PHE 49 H 0.52 0.67 -0.15 -0.55 8.34 8.83 1sanA17 PHE 49 HA 0.06 0.01 0.51 -0.75 4.62 4.45 1sanA17 PHE 49 HB2 0.17 0.06 0.11 -0.04 3.15 3.44 1sanA17 PHE 49 HB3 0.12 -0.01 0.05 -0.04 3.06 3.18 1sanA17 PHE 49 HD2 0.26 0.03 0.01 -0.04 7.28 7.55 1sanA17 PHE 49 HE2 0.16 0.08 -0.09 -0.04 7.38 7.49 1sanA17 PHE 49 HZ 0.28 0.04 -0.17 -0.04 7.32 7.43 1sanA17 GLN 50 H 0.11 0.27 -0.36 -0.55 8.47 7.95 1sanA17 GLN 50 HA 0.05 0.06 0.75 -0.75 4.36 4.46 1sanA17 GLN 50 HB2 0.08 0.05 0.15 -0.04 2.15 2.39 1sanA17 GLN 50 HB3 0.02 0.01 0.19 -0.04 2.02 2.20 1sanA17 GLN 50 HG2 0.05 -0.01 0.07 -0.04 2.40 2.46 1sanA17 GLN 50 HG3 0.04 -0.07 0.01 -0.04 2.39 2.32 1sanA17 GLN 50 HE21 0.02 -0.02 0.00 -0.04 6.97 6.94 1sanA17 GLN 50 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1sanA17 ASN 51 H -0.12 0.62 0.13 -0.55 8.53 8.62 1sanA17 ASN 51 HA -0.14 0.01 0.43 -0.75 4.76 4.30 1sanA17 ASN 51 HB2 -0.45 0.02 0.12 -0.04 2.88 2.53 1sanA17 ASN 51 HB3 -0.24 -0.08 0.03 -0.04 2.79 2.47 1sanA17 ASN 51 HD21 -0.12 -0.05 -0.11 -0.04 7.03 6.71 1sanA17 ASN 51 HD22 0.04 -0.08 -0.12 -0.04 7.74 7.54 1sanA17 ARG 52 H -0.69 0.74 0.11 -0.55 8.46 8.06 1sanA17 ARG 52 HA -0.67 -0.11 0.67 -0.75 4.34 3.48 1sanA17 ARG 52 HB2 -2.30 0.03 0.14 -0.04 1.90 -0.27 1sanA17 ARG 52 HB3 -1.24 0.09 0.05 -0.04 1.80 0.66 1sanA17 ARG 52 HG2 -1.66 0.07 0.00 -0.04 1.67 0.04 1sanA17 ARG 52 HG3 -1.76 -0.11 0.11 -0.04 1.67 -0.12 1sanA17 ARG 52 HD2 -0.83 -0.07 0.06 -0.04 3.22 2.33 1sanA17 ARG 52 HD3 -1.09 0.03 -0.00 -0.04 3.22 2.11 1sanA17 ARG 53 H -0.52 0.05 0.12 -0.55 8.46 7.56 1sanA17 ARG 53 HA 0.20 0.00 0.37 -0.75 4.34 4.16 1sanA17 ARG 53 HB2 0.00 0.03 -0.23 -0.04 1.90 1.66 1sanA17 ARG 53 HB3 0.05 0.17 0.25 -0.04 1.80 2.23 1sanA17 ARG 53 HG2 0.11 -0.04 0.07 -0.04 1.67 1.77 1sanA17 ARG 53 HG3 -0.22 -0.03 0.09 -0.04 1.67 1.47 1sanA17 ARG 53 HD2 -0.14 -0.08 0.01 -0.04 3.22 2.97 1sanA17 ARG 53 HD3 -0.20 0.15 0.04 -0.04 3.22 3.17 1sanA17 MET 54 H -0.09 0.57 -1.21 -0.55 8.47 7.19 1sanA17 MET 54 HA 0.05 0.09 0.70 -0.75 4.52 4.61 1sanA17 MET 54 HB2 -0.03 0.28 0.13 -0.04 2.15 2.48 1sanA17 MET 54 HB3 -0.07 0.05 0.14 -0.04 2.03 2.11 1sanA17 MET 54 HG2 -0.01 -0.06 -0.02 -0.04 2.63 2.50 1sanA17 MET 54 HG3 0.01 -0.01 0.04 -0.04 2.56 2.55 1sanA17 MET 54 HE3 -0.02 0.03 -0.02 -0.04 2.10 2.06 1sanA17 LYS 55 H -0.14 0.72 0.19 -0.55 8.42 8.63 1sanA17 LYS 55 HA -0.07 0.14 0.52 -0.75 4.32 4.15 1sanA17 LYS 55 HB2 -0.23 -0.02 0.07 -0.04 1.87 1.65 1sanA17 LYS 55 HB3 -0.12 0.00 0.03 -0.04 1.79 1.66 1sanA17 LYS 55 HG2 -0.09 0.01 -0.00 -0.04 1.46 1.33 1sanA17 LYS 55 HG3 -0.14 0.13 0.04 -0.04 1.46 1.45 1sanA17 LYS 55 HD2 -0.22 -0.02 -0.08 -0.04 1.69 1.33 1sanA17 LYS 55 HD3 -0.13 -0.02 -0.04 -0.04 1.68 1.46 1sanA17 LYS 55 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1sanA17 LYS 55 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 1sanA17 TRP 56 H 0.01 -0.01 -0.33 -0.55 7.97 7.09 1sanA17 TRP 56 HA -0.16 0.07 0.26 -0.75 4.62 4.05 1sanA17 TRP 56 HB2 -0.35 -0.14 0.13 -0.04 3.23 2.83 1sanA17 TRP 56 HB3 -0.06 0.15 0.04 -0.04 3.23 3.31 1sanA17 TRP 56 HD1 0.06 -0.04 -0.00 -0.04 7.22 7.19 1sanA17 TRP 56 HE1 0.15 0.07 -0.05 -0.04 10.20 10.33 1sanA17 TRP 56 HE3 0.07 0.20 0.10 -0.04 7.59 7.91 1sanA17 TRP 56 HZ2 0.02 0.10 -0.08 -0.04 7.44 7.45 1sanA17 TRP 56 HZ3 0.04 -0.01 0.02 -0.04 7.13 7.14 1sanA17 TRP 56 HH2 0.01 -0.14 -0.00 -0.04 7.19 7.01 1sanA17 LYS 57 H 0.14 0.37 -0.33 -0.55 8.42 8.05 1sanA17 LYS 57 HA -0.69 0.09 0.18 -0.75 4.32 3.15 1sanA17 LYS 57 HB2 0.02 0.10 0.14 -0.04 1.87 2.08 1sanA17 LYS 57 HB3 -0.06 0.07 0.04 -0.04 1.79 1.81 1sanA17 LYS 57 HG2 -0.10 -0.02 0.05 -0.04 1.46 1.35 1sanA17 LYS 57 HG3 -0.29 -0.00 0.15 -0.04 1.46 1.28 1sanA17 LYS 57 HD2 -0.73 -0.02 0.02 -0.04 1.69 0.92 1sanA17 LYS 57 HD3 0.02 0.00 0.04 -0.04 1.68 1.71 1sanA17 LYS 57 HE2 -0.10 -0.02 0.03 -0.04 2.99 2.86 1sanA17 LYS 57 HE3 -0.27 0.01 0.04 -0.04 2.99 2.73 1sanA17 LYS 58 H -0.10 0.25 -0.67 -0.55 8.42 7.35 1sanA17 LYS 58 HA -0.11 0.12 0.79 -0.75 4.32 4.37 1sanA17 LYS 58 HB2 -0.07 0.04 0.09 -0.04 1.87 1.89 1sanA17 LYS 58 HB3 -0.06 -0.06 0.13 -0.04 1.79 1.76 1sanA17 LYS 58 HG2 -0.05 -0.05 -0.00 -0.04 1.46 1.32 1sanA17 LYS 58 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.36 1sanA17 LYS 58 HD2 -0.07 0.02 -0.45 -0.04 1.69 1.15 1sanA17 LYS 58 HD3 -0.05 0.21 -0.07 -0.04 1.68 1.72 1sanA17 LYS 58 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 1sanA17 LYS 58 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.83 1sanA17 GLU 59 H -0.12 0.44 0.07 -0.55 8.60 8.43 1sanA17 GLU 59 HA -0.06 0.12 0.78 -0.75 4.29 4.36 1sanA17 GLU 59 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.02 1sanA17 GLU 59 HB3 -0.06 -0.01 -0.06 -0.04 1.99 1.82 1sanA17 GLU 59 HG2 -0.05 0.18 0.10 -0.04 2.34 2.53 1sanA17 GLU 59 HG3 0.00 -0.00 -0.15 -0.04 2.34 2.16 1sanA17 ASN 60 H -0.23 0.55 0.13 -0.55 8.53 8.42 1sanA17 ASN 60 HA -0.11 0.03 0.35 -0.75 4.76 4.28 1sanA17 ASN 60 HB2 -0.57 0.03 0.04 -0.04 2.88 2.34 1sanA17 ASN 60 HB3 -0.31 0.18 -0.03 -0.04 2.79 2.59 1sanA17 ASN 60 HD21 0.32 -0.10 -0.03 -0.04 7.03 7.19 1sanA17 ASN 60 HD22 -0.07 0.31 0.04 -0.04 7.74 7.98 1sanA17 LYS 61 H -0.13 0.05 -0.75 -0.55 8.42 7.04 1sanA17 LYS 61 HA -0.09 0.07 0.26 -0.75 4.32 3.80 1sanA17 LYS 61 HB2 -0.06 -0.12 0.08 -0.04 1.87 1.73 1sanA17 LYS 61 HB3 -0.09 0.08 -0.01 -0.04 1.79 1.73 1sanA17 LYS 61 HG2 -0.07 0.15 -0.21 -0.04 1.46 1.29 1sanA17 LYS 61 HG3 -0.05 -0.04 -0.28 -0.04 1.46 1.04 1sanA17 LYS 61 HD2 -0.04 -0.08 -0.03 -0.04 1.69 1.49 1sanA17 LYS 61 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1sanA17 LYS 61 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.85 1sanA17 LYS 61 HE3 -0.03 -0.08 0.01 -0.04 2.99 2.84 1sanA17 THR 62 H -0.05 0.14 0.07 -0.55 8.28 7.90 1sanA17 THR 62 HA -0.03 0.01 0.39 -0.75 4.39 4.00 1sanA17 THR 62 HB -0.03 0.20 0.05 -0.04 4.32 4.50 1sanA17 THR 62 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 1sanA17 LYS 63 H -0.03 0.67 0.14 -0.55 8.42 8.65 1sanA17 LYS 63 HA -0.02 0.08 0.70 -0.75 4.32 4.32 1sanA17 LYS 63 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.83 1sanA17 LYS 63 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 1sanA17 LYS 63 HG2 -0.03 0.23 -0.03 -0.04 1.46 1.59 1sanA17 LYS 63 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1sanA17 LYS 63 HD2 -0.01 -0.10 0.03 -0.04 1.69 1.57 1sanA17 LYS 63 HD3 -0.02 -0.06 0.14 -0.04 1.68 1.70 1sanA17 LYS 63 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.84 1sanA17 LYS 63 HE3 -0.02 -0.08 0.02 -0.04 2.99 2.87 1sanA17 GLY 64 H -0.06 0.29 -0.46 -0.55 8.43 7.65 1sanA17 GLY 64 HA2 -0.07 -0.07 0.16 -0.51 4.01 3.51 1sanA17 GLY 64 HA3 -0.05 0.05 0.16 -0.51 4.01 3.67 1sanA17 GLU 65 H -0.03 0.47 -0.14 -0.55 8.60 8.36 1sanA17 GLU 65 HA -0.00 -0.01 0.33 -0.75 4.29 3.86 1sanA17 GLU 65 HB2 0.04 -0.00 0.08 -0.04 2.09 2.16 1sanA17 GLU 65 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1sanA17 GLU 65 HG2 -0.04 -0.09 -0.46 -0.04 2.34 1.71 1sanA17 GLU 65 HG3 -0.08 0.07 -0.23 -0.04 2.34 2.07 1sanA17 PRO 66 HA -0.13 0.18 0.14 -0.51 4.44 4.12 1sanA17 PRO 66 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.23 1sanA17 PRO 66 HB3 -0.05 0.02 -0.02 -0.04 2.02 1.93 1sanA17 PRO 66 HG2 0.01 0.01 -0.05 -0.04 2.03 1.95 1sanA17 PRO 66 HG3 -0.01 -0.00 -0.02 -0.04 2.03 1.95 1sanA17 PRO 66 HD2 0.00 0.05 0.10 -0.04 3.68 3.79 1sanA17 PRO 66 HD3 -0.03 0.07 -0.14 -0.04 3.65 3.51 1sanA17 GLY 67 H -0.05 0.40 0.06 -0.55 8.43 8.30 1sanA17 GLY 67 HA2 0.13 0.05 0.21 -0.51 4.01 3.89 1sanA17 GLY 67 HA3 0.33 0.14 0.24 -0.51 4.01 4.22