============================================================================= 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 0.642 3.595 6.960 -99.200 -91.000 TYR 6 0.840 -9.840 4.440 2.215 -99.200 -91.000 PHE 15 1.000 0.164 -8.813 1.909 -99.200 -91.000 HIS 16 0.900 -4.166 -10.509 2.094 -99.200 -91.000 PHE 17 1.000 -5.846 -5.911 -7.502 -99.200 -91.000 TYR 20 0.840 5.689 -10.260 -5.008 -99.200 -91.000 HIS 31 0.900 -1.935 9.477 -7.316 -99.200 -91.000 TRP 43 1.040 0.654 -1.004 5.811 -99.200 -91.000 TRP6 43 1.020 -0.173 -2.884 4.571 -99.200 -91.000 PHE 44 1.000 2.092 -3.154 -0.998 -99.200 -91.000 TRP 51 1.040 3.662 -12.926 2.497 -99.200 -91.000 TRP6 51 1.020 5.498 -12.789 0.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sanA6 MET 6 H -0.01 0.01 0.08 -0.55 8.47 8.01 1sanA6 MET 6 HA -0.01 -0.04 0.16 -0.75 4.52 3.88 1sanA6 MET 6 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.15 1sanA6 MET 6 HB3 -0.03 -0.04 -0.03 -0.04 2.03 1.88 1sanA6 MET 6 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.58 1sanA6 MET 6 HG3 -0.04 0.06 0.09 -0.04 2.56 2.62 1sanA6 MET 6 HE3 0.00 0.03 0.02 -0.04 2.10 2.11 1sanA6 THR 7 H -0.04 0.34 0.14 -0.55 8.28 8.17 1sanA6 THR 7 HA -0.22 0.05 0.34 -0.75 4.39 3.81 1sanA6 THR 7 HB 0.00 0.21 0.04 -0.04 4.32 4.53 1sanA6 THR 7 HG23 0.06 0.05 -0.16 -0.04 1.22 1.13 1sanA6 TYR 8 H -0.03 0.15 0.12 -0.55 8.29 7.98 1sanA6 TYR 8 HA -0.01 0.05 0.51 -0.75 4.56 4.35 1sanA6 TYR 8 HB2 0.01 0.06 -0.00 -0.04 3.06 3.08 1sanA6 TYR 8 HB3 -0.09 -0.04 0.01 -0.04 2.98 2.81 1sanA6 TYR 8 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 1sanA6 TYR 8 HE2 0.15 0.02 -0.12 -0.04 6.85 6.86 1sanA6 THR 9 H 0.07 0.10 0.20 -0.55 8.28 8.10 1sanA6 THR 9 HA 0.07 0.22 0.72 -0.75 4.39 4.65 1sanA6 THR 9 HB 0.08 -0.01 0.20 -0.04 4.32 4.56 1sanA6 THR 9 HG23 0.06 0.07 0.10 -0.04 1.22 1.40 1sanA6 ARG 10 H 0.06 0.22 0.16 -0.55 8.46 8.34 1sanA6 ARG 10 HA 0.03 0.14 0.45 -0.75 4.34 4.20 1sanA6 ARG 10 HB2 0.05 0.05 0.16 -0.04 1.90 2.12 1sanA6 ARG 10 HB3 0.06 -0.01 0.10 -0.04 1.80 1.91 1sanA6 ARG 10 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.62 1sanA6 ARG 10 HG3 0.03 0.04 0.05 -0.04 1.67 1.75 1sanA6 ARG 10 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1sanA6 ARG 10 HD3 0.04 0.01 0.02 -0.04 3.22 3.24 1sanA6 TYR 11 H 0.12 0.09 -0.07 -0.55 8.29 7.88 1sanA6 TYR 11 HA -0.01 0.12 0.41 -0.75 4.56 4.33 1sanA6 TYR 11 HB2 -0.00 0.06 0.11 -0.04 3.06 3.18 1sanA6 TYR 11 HB3 0.00 -0.07 0.11 -0.04 2.98 2.98 1sanA6 TYR 11 HD2 -0.01 -0.02 0.01 -0.04 7.15 7.09 1sanA6 TYR 11 HE2 -0.02 0.17 0.02 -0.04 6.85 6.99 1sanA6 GLN 12 H -0.12 0.01 -0.25 -0.55 8.47 7.57 1sanA6 GLN 12 HA -0.62 0.12 0.34 -0.75 4.36 3.45 1sanA6 GLN 12 HB2 -0.01 -0.10 0.18 -0.04 2.15 2.18 1sanA6 GLN 12 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1sanA6 GLN 12 HG2 -0.03 0.11 0.10 -0.04 2.40 2.54 1sanA6 GLN 12 HG3 0.08 -0.03 0.11 -0.04 2.39 2.50 1sanA6 GLN 12 HE21 0.08 0.70 -0.04 -0.04 6.97 7.68 1sanA6 GLN 12 HE22 0.04 0.13 -0.17 -0.04 7.69 7.65 1sanA6 THR 13 H -0.14 0.59 -0.26 -0.55 8.28 7.92 1sanA6 THR 13 HA -0.53 -0.02 0.41 -0.75 4.39 3.49 1sanA6 THR 13 HB -0.05 0.14 0.13 -0.04 4.32 4.50 1sanA6 THR 13 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.17 1sanA6 LEU 14 H -0.18 0.60 -0.13 -0.55 8.37 8.11 1sanA6 LEU 14 HA -0.07 -0.00 0.43 -0.75 4.35 3.96 1sanA6 LEU 14 HB2 -0.06 0.06 0.21 -0.04 1.64 1.81 1sanA6 LEU 14 HB3 -0.09 0.04 0.09 -0.04 1.64 1.64 1sanA6 LEU 14 HG 0.00 -0.01 0.04 -0.04 1.64 1.62 1sanA6 LEU 14 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 1sanA6 LEU 14 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1sanA6 GLU 15 H -0.45 0.59 -0.14 -0.55 8.60 8.06 1sanA6 GLU 15 HA -0.10 0.02 0.33 -0.75 4.29 3.78 1sanA6 GLU 15 HB2 -0.62 0.04 0.04 -0.04 2.09 1.51 1sanA6 GLU 15 HB3 -0.38 0.06 0.11 -0.04 1.99 1.73 1sanA6 GLU 15 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.20 1sanA6 GLU 15 HG3 -0.06 -0.05 -0.09 -0.04 2.34 2.09 1sanA6 LEU 16 H -0.43 0.65 -0.07 -0.55 8.37 7.97 1sanA6 LEU 16 HA -0.26 -0.03 0.44 -0.75 4.35 3.75 1sanA6 LEU 16 HB2 -1.17 0.16 0.21 -0.04 1.64 0.80 1sanA6 LEU 16 HB3 -2.73 -0.02 -0.05 -0.04 1.64 -1.20 1sanA6 LEU 16 HG -0.49 0.02 0.01 -0.04 1.64 1.14 1sanA6 LEU 16 HD13 -1.32 -0.03 -0.16 -0.04 0.93 -0.62 1sanA6 LEU 16 HD23 -0.24 -0.03 -0.01 -0.04 0.89 0.58 1sanA6 GLU 17 H -0.24 0.59 -0.19 -0.55 8.60 8.21 1sanA6 GLU 17 HA 0.34 0.03 0.51 -0.75 4.29 4.43 1sanA6 GLU 17 HB2 0.05 0.13 0.14 -0.04 2.09 2.37 1sanA6 GLU 17 HB3 0.11 0.02 0.04 -0.04 1.99 2.12 1sanA6 GLU 17 HG2 0.28 -0.01 0.06 -0.04 2.34 2.62 1sanA6 GLU 17 HG3 0.38 -0.03 -0.00 -0.04 2.34 2.65 1sanA6 LYS 18 H 0.01 0.60 -0.08 -0.55 8.42 8.40 1sanA6 LYS 18 HA 0.14 -0.00 0.44 -0.75 4.32 4.14 1sanA6 LYS 18 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1sanA6 LYS 18 HB3 0.02 0.12 0.18 -0.04 1.79 2.07 1sanA6 LYS 18 HG2 0.05 -0.02 -0.06 -0.04 1.46 1.39 1sanA6 LYS 18 HG3 0.04 -0.02 0.03 -0.04 1.46 1.46 1sanA6 LYS 18 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.57 1sanA6 LYS 18 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.54 1sanA6 LYS 18 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1sanA6 LYS 18 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1sanA6 GLU 19 H 0.09 0.65 -0.15 -0.55 8.60 8.64 1sanA6 GLU 19 HA 0.34 -0.04 0.35 -0.75 4.29 4.19 1sanA6 GLU 19 HB2 0.22 0.08 0.17 -0.04 2.09 2.52 1sanA6 GLU 19 HB3 0.26 -0.05 0.01 -0.04 1.99 2.17 1sanA6 GLU 19 HG2 0.07 0.05 0.02 -0.04 2.34 2.44 1sanA6 GLU 19 HG3 0.03 -0.09 -0.06 -0.04 2.34 2.18 1sanA6 PHE 20 H 0.25 0.61 -0.08 -0.55 8.34 8.57 1sanA6 PHE 20 HA -0.27 0.04 0.31 -0.75 4.62 3.94 1sanA6 PHE 20 HB2 0.09 -0.01 0.12 -0.04 3.15 3.30 1sanA6 PHE 20 HB3 -0.10 0.08 0.15 -0.04 3.06 3.16 1sanA6 PHE 20 HD2 -1.06 0.01 -0.25 -0.04 7.28 5.94 1sanA6 PHE 20 HE2 -0.55 -0.06 -0.11 -0.04 7.38 6.62 1sanA6 PHE 20 HZ -1.09 -0.04 -0.02 -0.04 7.32 6.12 1sanA6 HIS 21 H 0.26 0.52 -0.18 -0.55 8.41 8.47 1sanA6 HIS 21 HA 0.13 0.08 0.49 -0.75 4.63 4.57 1sanA6 HIS 21 HB2 0.15 0.06 0.09 -0.04 3.26 3.52 1sanA6 HIS 21 HB3 0.12 -0.02 0.02 -0.04 3.20 3.27 1sanA6 HIS 21 HD2 0.13 0.12 0.02 -0.04 6.97 7.19 1sanA6 HIS 21 HE1 0.03 -0.07 -0.06 -0.04 7.75 7.60 1sanA6 PHE 22 H 0.27 0.60 -0.02 -0.55 8.34 8.63 1sanA6 PHE 22 HA 0.03 -0.05 0.49 -0.75 4.62 4.34 1sanA6 PHE 22 HB2 0.04 -0.06 0.09 -0.04 3.15 3.18 1sanA6 PHE 22 HB3 0.03 0.09 0.20 -0.04 3.06 3.34 1sanA6 PHE 22 HD2 0.01 0.01 0.00 -0.04 7.28 7.26 1sanA6 PHE 22 HE2 0.00 -0.06 -0.04 -0.04 7.38 7.25 1sanA6 PHE 22 HZ -0.00 -0.06 -0.04 -0.04 7.32 7.18 1sanA6 ASN 23 H -0.14 0.80 -0.15 -0.55 8.53 8.50 1sanA6 ASN 23 HA -0.46 0.04 0.75 -0.75 4.76 4.33 1sanA6 ASN 23 HB2 -1.37 0.02 -0.20 -0.04 2.88 1.28 1sanA6 ASN 23 HB3 -0.51 -0.02 -0.02 -0.04 2.79 2.20 1sanA6 ASN 23 HD21 -0.08 0.07 -0.42 -0.04 7.03 6.56 1sanA6 ASN 23 HD22 -0.09 0.33 -0.73 -0.04 7.74 7.21 1sanA6 ARG 24 H -0.43 0.13 0.08 -0.55 8.46 7.69 1sanA6 ARG 24 HA -0.81 0.34 0.29 -0.75 4.34 3.40 1sanA6 ARG 24 HB2 -0.64 0.08 0.12 -0.04 1.90 1.42 1sanA6 ARG 24 HB3 -1.12 -0.12 0.10 -0.04 1.80 0.62 1sanA6 ARG 24 HG2 -1.37 -0.10 -0.05 -0.04 1.67 0.11 1sanA6 ARG 24 HG3 -1.20 0.13 0.06 -0.04 1.67 0.61 1sanA6 ARG 24 HD2 -1.08 -0.09 -0.02 -0.04 3.22 1.99 1sanA6 ARG 24 HD3 -1.06 -0.08 -0.02 -0.04 3.22 2.02 1sanA6 TYR 25 H -0.26 0.10 -0.08 -0.55 8.29 7.50 1sanA6 TYR 25 HA -0.03 0.12 0.79 -0.75 4.56 4.69 1sanA6 TYR 25 HB2 -0.09 -0.03 0.08 -0.04 3.06 2.98 1sanA6 TYR 25 HB3 -0.06 0.01 -0.01 -0.04 2.98 2.88 1sanA6 TYR 25 HD2 -0.12 0.03 -0.07 -0.04 7.15 6.96 1sanA6 TYR 25 HE2 -0.15 0.01 -0.04 -0.04 6.85 6.63 1sanA6 LEU 26 H 0.11 0.16 0.09 -0.55 8.37 8.18 1sanA6 LEU 26 HA -0.03 0.09 0.48 -0.75 4.35 4.14 1sanA6 LEU 26 HB2 -0.16 -0.01 0.07 -0.04 1.64 1.50 1sanA6 LEU 26 HB3 -0.13 -0.07 -0.11 -0.04 1.64 1.29 1sanA6 LEU 26 HG -0.06 0.16 -0.16 -0.04 1.64 1.54 1sanA6 LEU 26 HD13 -1.01 -0.01 -0.05 -0.04 0.93 -0.19 1sanA6 LEU 26 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 1sanA6 THR 27 H -0.03 0.14 0.19 -0.55 8.28 8.04 1sanA6 THR 27 HA -0.02 0.22 0.80 -0.75 4.39 4.64 1sanA6 THR 27 HB -0.01 0.15 0.10 -0.04 4.32 4.52 1sanA6 THR 27 HG23 -0.01 -0.04 0.05 -0.04 1.22 1.18 1sanA6 ARG 28 H -0.03 0.24 0.13 -0.55 8.46 8.25 1sanA6 ARG 28 HA -0.05 0.10 0.19 -0.75 4.34 3.82 1sanA6 ARG 28 HB2 -0.03 0.09 0.13 -0.04 1.90 2.04 1sanA6 ARG 28 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.86 1sanA6 ARG 28 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.65 1sanA6 ARG 28 HG3 -0.03 0.00 -0.24 -0.04 1.67 1.36 1sanA6 ARG 28 HD2 -0.05 -0.08 0.04 -0.04 3.22 3.09 1sanA6 ARG 28 HD3 -0.03 0.05 0.01 -0.04 3.22 3.20 1sanA6 ARG 29 H -0.02 0.12 -0.12 -0.55 8.46 7.88 1sanA6 ARG 29 HA -0.04 0.10 0.38 -0.75 4.34 4.02 1sanA6 ARG 29 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 1sanA6 ARG 29 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 1sanA6 ARG 29 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 1sanA6 ARG 29 HG3 -0.01 0.01 0.03 -0.04 1.67 1.67 1sanA6 ARG 29 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 1sanA6 ARG 29 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1sanA6 ARG 30 H -0.02 0.10 -0.23 -0.55 8.46 7.75 1sanA6 ARG 30 HA -0.01 0.07 0.43 -0.75 4.34 4.08 1sanA6 ARG 30 HB2 0.01 -0.04 0.13 -0.04 1.90 1.96 1sanA6 ARG 30 HB3 -0.02 0.01 0.10 -0.04 1.80 1.84 1sanA6 ARG 30 HG2 0.08 0.01 0.03 -0.04 1.67 1.75 1sanA6 ARG 30 HG3 0.11 0.08 0.00 -0.04 1.67 1.82 1sanA6 ARG 30 HD2 0.15 0.11 -0.07 -0.04 3.22 3.37 1sanA6 ARG 30 HD3 -0.00 -0.04 -0.25 -0.04 3.22 2.88 1sanA6 ARG 31 H -0.08 0.64 -0.19 -0.55 8.46 8.28 1sanA6 ARG 31 HA -0.18 -0.00 0.28 -0.75 4.34 3.68 1sanA6 ARG 31 HB2 -0.10 0.08 -0.15 -0.04 1.90 1.69 1sanA6 ARG 31 HB3 -0.10 0.05 -0.02 -0.04 1.80 1.69 1sanA6 ARG 31 HG2 -0.22 0.01 -0.07 -0.04 1.67 1.35 1sanA6 ARG 31 HG3 -0.11 0.03 -0.10 -0.04 1.67 1.44 1sanA6 ARG 31 HD2 -0.13 -0.02 -0.11 -0.04 3.22 2.92 1sanA6 ARG 31 HD3 -0.25 -0.03 -0.04 -0.04 3.22 2.87 1sanA6 ILE 32 H -0.12 0.61 -0.14 -0.55 8.25 8.06 1sanA6 ILE 32 HA -0.24 -0.02 0.60 -0.75 4.18 3.77 1sanA6 ILE 32 HB -0.14 0.12 0.20 -0.04 1.89 2.03 1sanA6 ILE 32 HG12 -0.09 0.02 0.04 -0.04 1.49 1.41 1sanA6 ILE 32 HG13 -0.07 -0.01 0.01 -0.04 1.21 1.10 1sanA6 ILE 32 HG23 -0.40 -0.01 -0.08 -0.04 0.93 0.41 1sanA6 ILE 32 HD13 -0.09 -0.01 0.02 -0.04 0.88 0.76 1sanA6 GLU 33 H -0.14 0.64 -0.06 -0.55 8.60 8.50 1sanA6 GLU 33 HA -0.09 -0.02 0.44 -0.75 4.29 3.86 1sanA6 GLU 33 HB2 -0.03 0.11 0.27 -0.04 2.09 2.40 1sanA6 GLU 33 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 1sanA6 GLU 33 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 1sanA6 GLU 33 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.27 1sanA6 ILE 34 H -0.09 0.67 -0.08 -0.55 8.25 8.20 1sanA6 ILE 34 HA -0.02 0.05 0.55 -0.75 4.18 4.01 1sanA6 ILE 34 HB -0.04 0.03 0.03 -0.04 1.89 1.87 1sanA6 ILE 34 HG12 -0.11 -0.05 -0.18 -0.04 1.49 1.11 1sanA6 ILE 34 HG13 -0.07 -0.06 -0.08 -0.04 1.21 0.96 1sanA6 ILE 34 HG23 -0.18 0.07 -0.02 -0.04 0.93 0.76 1sanA6 ILE 34 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.69 1sanA6 ALA 35 H -0.12 0.62 -0.07 -0.55 8.40 8.28 1sanA6 ALA 35 HA -0.02 -0.11 0.40 -0.75 4.34 3.86 1sanA6 ALA 35 HB3 -0.07 0.03 0.15 -0.04 1.41 1.48 1sanA6 HIS 36 H -0.11 0.66 -0.16 -0.55 8.41 8.25 1sanA6 HIS 36 HA 0.01 0.01 0.63 -0.75 4.63 4.52 1sanA6 HIS 36 HB2 0.00 0.12 0.17 -0.04 3.26 3.52 1sanA6 HIS 36 HB3 0.00 -0.02 0.01 -0.04 3.20 3.15 1sanA6 HIS 36 HD2 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1sanA6 HIS 36 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 1sanA6 ALA 37 H 0.09 0.71 0.05 -0.55 8.40 8.69 1sanA6 ALA 37 HA 0.09 0.01 0.37 -0.75 4.34 4.05 1sanA6 ALA 37 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1sanA6 LEU 38 H 0.05 0.51 -0.28 -0.55 8.37 8.10 1sanA6 LEU 38 HA 0.08 -0.00 0.56 -0.75 4.35 4.23 1sanA6 LEU 38 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 1sanA6 LEU 38 HB3 -0.01 -0.12 -0.05 -0.04 1.64 1.42 1sanA6 LEU 38 HG -0.04 0.16 -0.13 -0.04 1.64 1.59 1sanA6 LEU 38 HD13 -0.09 -0.04 -0.09 -0.04 0.93 0.67 1sanA6 LEU 38 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.56 1sanA6 SER 39 H 0.08 0.29 -0.17 -0.55 8.46 8.11 1sanA6 SER 39 HA 0.08 0.08 0.53 -0.75 4.49 4.43 1sanA6 SER 39 HB2 0.05 0.08 0.43 -0.04 3.95 4.47 1sanA6 SER 39 HB3 0.03 -0.10 0.18 -0.04 3.93 4.00 1sanA6 LEU 40 H 0.05 0.49 0.26 -0.55 8.37 8.62 1sanA6 LEU 40 HA 0.01 0.22 0.63 -0.75 4.35 4.45 1sanA6 LEU 40 HB2 0.02 0.05 -0.03 -0.04 1.64 1.65 1sanA6 LEU 40 HB3 0.01 -0.27 0.07 -0.04 1.64 1.41 1sanA6 LEU 40 HG 0.00 0.25 -0.20 -0.04 1.64 1.65 1sanA6 LEU 40 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 1sanA6 LEU 40 HD23 -0.09 0.00 0.01 -0.04 0.89 0.77 1sanA6 THR 41 H -0.01 0.13 0.10 -0.55 8.28 7.95 1sanA6 THR 41 HA 0.01 0.25 0.18 -0.75 4.39 4.08 1sanA6 THR 41 HB -0.00 0.09 0.19 -0.04 4.32 4.56 1sanA6 THR 41 HG23 -0.02 0.06 0.02 -0.04 1.22 1.23 1sanA6 GLU 42 H 0.01 0.14 -0.43 -0.55 8.60 7.78 1sanA6 GLU 42 HA -0.01 0.06 0.35 -0.75 4.29 3.95 1sanA6 GLU 42 HB2 -0.01 0.07 -0.03 -0.04 2.09 2.08 1sanA6 GLU 42 HB3 0.00 0.20 0.32 -0.04 1.99 2.47 1sanA6 GLU 42 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.25 1sanA6 GLU 42 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 1sanA6 ARG 43 H 0.02 0.79 -0.15 -0.55 8.46 8.56 1sanA6 ARG 43 HA 0.04 0.09 0.38 -0.75 4.34 4.10 1sanA6 ARG 43 HB2 0.02 0.10 0.11 -0.04 1.90 2.09 1sanA6 ARG 43 HB3 0.02 -0.01 0.08 -0.04 1.80 1.84 1sanA6 ARG 43 HG2 0.03 -0.04 -0.31 -0.04 1.67 1.32 1sanA6 ARG 43 HG3 0.04 0.03 -0.05 -0.04 1.67 1.64 1sanA6 ARG 43 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.15 1sanA6 ARG 43 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 1sanA6 GLN 44 H 0.03 0.05 -0.30 -0.55 8.47 7.71 1sanA6 GLN 44 HA 0.13 0.13 0.29 -0.75 4.36 4.15 1sanA6 GLN 44 HB2 -0.03 -0.20 0.05 -0.04 2.15 1.93 1sanA6 GLN 44 HB3 0.06 0.08 -0.11 -0.04 2.02 2.00 1sanA6 GLN 44 HG2 -0.49 0.04 -0.08 -0.04 2.40 1.83 1sanA6 GLN 44 HG3 -0.65 0.04 -0.01 -0.04 2.39 1.73 1sanA6 GLN 44 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.79 1sanA6 GLN 44 HE22 -0.06 0.07 -0.05 -0.04 7.69 7.62 1sanA6 ILE 45 H 0.10 0.04 -0.42 -0.55 8.25 7.41 1sanA6 ILE 45 HA 0.22 0.06 0.35 -0.75 4.18 4.06 1sanA6 ILE 45 HB -0.01 0.10 0.13 -0.04 1.89 2.08 1sanA6 ILE 45 HG12 -0.05 0.06 -0.06 -0.04 1.49 1.40 1sanA6 ILE 45 HG13 0.00 0.06 -0.09 -0.04 1.21 1.14 1sanA6 ILE 45 HG23 -0.18 0.03 -0.10 -0.04 0.93 0.64 1sanA6 ILE 45 HD13 0.04 -0.05 -0.06 -0.04 0.88 0.77 1sanA6 LYS 46 H 0.07 0.59 -0.01 -0.55 8.42 8.52 1sanA6 LYS 46 HA 0.09 0.02 0.40 -0.75 4.32 4.07 1sanA6 LYS 46 HB2 0.04 -0.00 0.07 -0.04 1.87 1.93 1sanA6 LYS 46 HB3 0.07 0.09 0.18 -0.04 1.79 2.09 1sanA6 LYS 46 HG2 0.07 0.02 -0.15 -0.04 1.46 1.36 1sanA6 LYS 46 HG3 0.06 -0.01 0.00 -0.04 1.46 1.47 1sanA6 LYS 46 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1sanA6 LYS 46 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.62 1sanA6 LYS 46 HE2 0.04 -0.00 0.01 -0.04 2.99 3.01 1sanA6 LYS 46 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1sanA6 ILE 47 H 0.17 0.68 -0.11 -0.55 8.25 8.44 1sanA6 ILE 47 HA 0.13 0.01 0.40 -0.75 4.18 3.97 1sanA6 ILE 47 HB 0.19 0.10 0.11 -0.04 1.89 2.25 1sanA6 ILE 47 HG12 0.09 -0.02 -0.02 -0.04 1.49 1.50 1sanA6 ILE 47 HG13 0.09 -0.00 0.03 -0.04 1.21 1.28 1sanA6 ILE 47 HG23 0.19 -0.01 -0.09 -0.04 0.93 0.99 1sanA6 ILE 47 HD13 0.08 0.02 -0.02 -0.04 0.88 0.92 1sanA6 TRP 48 H 0.46 0.65 -0.08 -0.55 7.97 8.46 1sanA6 TRP 48 HA 0.05 -0.03 0.37 -0.75 4.62 4.25 1sanA6 TRP 48 HB2 -0.03 0.02 0.13 -0.04 3.23 3.31 1sanA6 TRP 48 HB3 0.13 0.06 0.15 -0.04 3.23 3.53 1sanA6 TRP 48 HD1 -1.04 -0.04 0.01 -0.04 7.22 6.11 1sanA6 TRP 48 HE1 -0.31 -0.01 -0.01 -0.04 10.20 9.82 1sanA6 TRP 48 HE3 0.13 0.07 -0.34 -0.04 7.59 7.41 1sanA6 TRP 48 HZ2 -0.13 0.01 -0.05 -0.04 7.44 7.23 1sanA6 TRP 48 HZ3 -0.12 0.11 -0.10 -0.04 7.13 6.98 1sanA6 TRP 48 HH2 -0.09 0.03 -0.20 -0.04 7.19 6.88 1sanA6 PHE 49 H 0.65 0.71 -0.04 -0.55 8.34 9.11 1sanA6 PHE 49 HA 0.27 0.01 0.46 -0.75 4.62 4.62 1sanA6 PHE 49 HB2 0.16 0.10 0.15 -0.04 3.15 3.52 1sanA6 PHE 49 HB3 0.08 -0.01 0.02 -0.04 3.06 3.12 1sanA6 PHE 49 HD2 0.20 -0.04 0.04 -0.04 7.28 7.45 1sanA6 PHE 49 HE2 -0.02 0.06 -0.03 -0.04 7.38 7.35 1sanA6 PHE 49 HZ -0.02 0.07 -0.21 -0.04 7.32 7.11 1sanA6 GLN 50 H 0.21 0.59 -0.15 -0.55 8.47 8.58 1sanA6 GLN 50 HA 0.08 0.00 0.43 -0.75 4.36 4.13 1sanA6 GLN 50 HB2 0.10 0.03 0.12 -0.04 2.15 2.37 1sanA6 GLN 50 HB3 0.08 0.07 0.21 -0.04 2.02 2.33 1sanA6 GLN 50 HG2 0.06 -0.02 0.03 -0.04 2.40 2.43 1sanA6 GLN 50 HG3 0.05 -0.03 -0.00 -0.04 2.39 2.37 1sanA6 GLN 50 HE21 0.04 0.01 -0.04 -0.04 6.97 6.93 1sanA6 GLN 50 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.58 1sanA6 ASN 51 H -0.01 0.75 0.08 -0.55 8.53 8.81 1sanA6 ASN 51 HA -0.06 -0.01 0.29 -0.75 4.76 4.23 1sanA6 ASN 51 HB2 -0.28 0.02 0.13 -0.04 2.88 2.71 1sanA6 ASN 51 HB3 -0.12 -0.04 0.05 -0.04 2.79 2.64 1sanA6 ASN 51 HD21 0.01 -0.08 0.03 -0.04 7.03 6.95 1sanA6 ASN 51 HD22 0.05 -0.07 0.03 -0.04 7.74 7.71 1sanA6 ARG 52 H -0.47 0.75 -0.04 -0.55 8.46 8.15 1sanA6 ARG 52 HA -0.49 -0.03 0.45 -0.75 4.34 3.51 1sanA6 ARG 52 HB2 -2.00 -0.05 0.09 -0.04 1.90 -0.10 1sanA6 ARG 52 HB3 -0.72 0.12 0.15 -0.04 1.80 1.31 1sanA6 ARG 52 HG2 -0.79 0.01 -0.05 -0.04 1.67 0.81 1sanA6 ARG 52 HG3 -0.48 0.00 -0.23 -0.04 1.67 0.93 1sanA6 ARG 52 HD2 -0.55 -0.05 0.03 -0.04 3.22 2.61 1sanA6 ARG 52 HD3 -0.90 -0.03 -0.01 -0.04 3.22 2.24 1sanA6 ARG 53 H -0.11 0.73 -0.03 -0.55 8.46 8.49 1sanA6 ARG 53 HA 0.21 -0.01 0.40 -0.75 4.34 4.19 1sanA6 ARG 53 HB2 0.01 0.24 0.20 -0.04 1.90 2.31 1sanA6 ARG 53 HB3 0.21 -0.07 0.01 -0.04 1.80 1.91 1sanA6 ARG 53 HG2 -0.25 -0.04 0.04 -0.04 1.67 1.39 1sanA6 ARG 53 HG3 -0.66 -0.06 0.10 -0.04 1.67 1.01 1sanA6 ARG 53 HD2 -0.38 -0.02 0.10 -0.04 3.22 2.87 1sanA6 ARG 53 HD3 -0.34 -0.04 0.08 -0.04 3.22 2.88 1sanA6 MET 54 H 0.03 0.66 -0.22 -0.55 8.47 8.40 1sanA6 MET 54 HA 0.09 -0.01 0.47 -0.75 4.52 4.32 1sanA6 MET 54 HB2 0.02 0.09 0.11 -0.04 2.15 2.33 1sanA6 MET 54 HB3 -0.01 0.10 0.17 -0.04 2.03 2.24 1sanA6 MET 54 HG2 0.01 -0.02 -0.09 -0.04 2.63 2.48 1sanA6 MET 54 HG3 0.03 -0.03 0.03 -0.04 2.56 2.55 1sanA6 MET 54 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1sanA6 LYS 55 H -0.03 0.58 -0.01 -0.55 8.42 8.41 1sanA6 LYS 55 HA -0.01 0.03 0.33 -0.75 4.32 3.91 1sanA6 LYS 55 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.84 1sanA6 LYS 55 HB3 -0.06 -0.01 0.10 -0.04 1.79 1.78 1sanA6 LYS 55 HG2 -0.17 0.07 0.15 -0.04 1.46 1.47 1sanA6 LYS 55 HG3 -0.10 0.11 0.08 -0.04 1.46 1.51 1sanA6 LYS 55 HD2 -0.10 -0.04 -0.00 -0.04 1.69 1.51 1sanA6 LYS 55 HD3 -0.19 -0.03 -0.00 -0.04 1.68 1.42 1sanA6 LYS 55 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.80 1sanA6 LYS 55 HE3 -0.07 0.02 -0.14 -0.04 2.99 2.77 1sanA6 TRP 56 H 0.19 0.60 -0.20 -0.55 7.97 8.01 1sanA6 TRP 56 HA -0.05 -0.05 0.53 -0.75 4.62 4.30 1sanA6 TRP 56 HB2 0.02 -0.00 0.10 -0.04 3.23 3.31 1sanA6 TRP 56 HB3 0.05 0.15 0.28 -0.04 3.23 3.67 1sanA6 TRP 56 HD1 0.12 -0.09 0.01 -0.04 7.22 7.22 1sanA6 TRP 56 HE1 0.07 -0.06 -0.03 -0.04 10.20 10.13 1sanA6 TRP 56 HE3 0.05 0.20 0.14 -0.04 7.59 7.93 1sanA6 TRP 56 HZ2 -0.00 0.06 -0.03 -0.04 7.44 7.43 1sanA6 TRP 56 HZ3 0.09 -0.03 0.00 -0.04 7.13 7.15 1sanA6 TRP 56 HH2 0.15 -0.03 -0.02 -0.04 7.19 7.25 1sanA6 LYS 57 H 0.28 0.78 0.02 -0.55 8.42 8.95 1sanA6 LYS 57 HA -0.70 -0.05 0.28 -0.75 4.32 3.09 1sanA6 LYS 57 HB2 0.11 0.12 0.17 -0.04 1.87 2.23 1sanA6 LYS 57 HB3 -0.03 0.04 0.08 -0.04 1.79 1.84 1sanA6 LYS 57 HG2 -0.27 -0.04 0.14 -0.04 1.46 1.25 1sanA6 LYS 57 HG3 -0.80 -0.03 0.06 -0.04 1.46 0.64 1sanA6 LYS 57 HD2 0.17 0.03 0.01 -0.04 1.69 1.86 1sanA6 LYS 57 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 1sanA6 LYS 57 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 1sanA6 LYS 57 HE3 -0.08 -0.02 0.02 -0.04 2.99 2.86 1sanA6 LYS 58 H -0.05 0.33 -0.52 -0.55 8.42 7.63 1sanA6 LYS 58 HA -0.08 0.09 0.78 -0.75 4.32 4.36 1sanA6 LYS 58 HB2 -0.03 0.05 0.06 -0.04 1.87 1.91 1sanA6 LYS 58 HB3 -0.04 -0.06 0.09 -0.04 1.79 1.74 1sanA6 LYS 58 HG2 -0.02 0.11 -0.08 -0.04 1.46 1.43 1sanA6 LYS 58 HG3 -0.02 -0.08 -0.06 -0.04 1.46 1.25 1sanA6 LYS 58 HD2 -0.04 0.06 -0.00 -0.04 1.69 1.67 1sanA6 LYS 58 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1sanA6 LYS 58 HE2 -0.04 0.04 0.12 -0.04 2.99 3.06 1sanA6 LYS 58 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 1sanA6 GLU 59 H -0.12 0.33 -0.08 -0.55 8.60 8.18 1sanA6 GLU 59 HA -0.06 0.14 0.87 -0.75 4.29 4.49 1sanA6 GLU 59 HB2 -0.04 0.10 0.22 -0.04 2.09 2.34 1sanA6 GLU 59 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.87 1sanA6 GLU 59 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.18 1sanA6 GLU 59 HG3 -0.04 -0.05 -0.33 -0.04 2.34 1.88 1sanA6 ASN 60 H -0.14 0.60 0.41 -0.55 8.53 8.85 1sanA6 ASN 60 HA -0.07 0.13 0.63 -0.75 4.76 4.69 1sanA6 ASN 60 HB2 0.01 -0.00 0.10 -0.04 2.88 2.94 1sanA6 ASN 60 HB3 -0.03 0.08 0.23 -0.04 2.79 3.04 1sanA6 ASN 60 HD21 -0.45 0.10 -0.12 -0.04 7.03 6.52 1sanA6 ASN 60 HD22 0.36 -0.12 -0.06 -0.04 7.74 7.88 1sanA6 LYS 61 H -0.29 0.12 -0.17 -0.55 8.42 7.52 1sanA6 LYS 61 HA -0.34 0.03 0.45 -0.75 4.32 3.71 1sanA6 LYS 61 HB2 -0.40 -0.01 0.12 -0.04 1.87 1.54 1sanA6 LYS 61 HB3 -0.20 0.07 -0.18 -0.04 1.79 1.43 1sanA6 LYS 61 HG2 -0.20 -0.14 0.09 -0.04 1.46 1.17 1sanA6 LYS 61 HG3 -0.19 0.13 0.08 -0.04 1.46 1.45 1sanA6 LYS 61 HD2 -0.10 0.08 -0.06 -0.04 1.69 1.56 1sanA6 LYS 61 HD3 -0.11 0.03 -0.32 -0.04 1.68 1.24 1sanA6 LYS 61 HE2 -0.09 -0.08 0.04 -0.04 2.99 2.82 1sanA6 LYS 61 HE3 -0.08 0.01 0.01 -0.04 2.99 2.89 1sanA6 THR 62 H -0.14 0.15 -0.00 -0.55 8.28 7.74 1sanA6 THR 62 HA -0.07 0.01 0.35 -0.75 4.39 3.93 1sanA6 THR 62 HB -0.06 0.24 0.31 -0.04 4.32 4.76 1sanA6 THR 62 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1sanA6 LYS 63 H -0.07 0.67 -0.48 -0.55 8.42 7.98 1sanA6 LYS 63 HA -0.02 0.10 0.66 -0.75 4.32 4.30 1sanA6 LYS 63 HB2 -0.02 0.02 0.10 -0.04 1.87 1.92 1sanA6 LYS 63 HB3 -0.02 0.09 0.16 -0.04 1.79 1.97 1sanA6 LYS 63 HG2 0.01 -0.12 -0.06 -0.04 1.46 1.25 1sanA6 LYS 63 HG3 -0.00 0.01 0.08 -0.04 1.46 1.50 1sanA6 LYS 63 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1sanA6 LYS 63 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 1sanA6 LYS 63 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1sanA6 LYS 63 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1sanA6 GLY 64 H -0.08 0.78 0.14 -0.55 8.43 8.72 1sanA6 GLY 64 HA2 -0.05 0.00 0.26 -0.51 4.01 3.71 1sanA6 GLY 64 HA3 -0.01 0.07 0.19 -0.51 4.01 3.75 1sanA6 GLU 65 H 0.03 0.46 -0.63 -0.55 8.60 7.92 1sanA6 GLU 65 HA 0.06 0.03 0.26 -0.75 4.29 3.89 1sanA6 GLU 65 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 1sanA6 GLU 65 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.94 1sanA6 GLU 65 HG2 0.02 -0.04 0.05 -0.04 2.34 2.34 1sanA6 GLU 65 HG3 0.02 0.24 0.11 -0.04 2.34 2.67 1sanA6 PRO 66 HA 0.08 0.09 0.15 -0.51 4.44 4.26 1sanA6 PRO 66 HB2 0.09 0.03 -0.06 -0.04 2.28 2.30 1sanA6 PRO 66 HB3 0.06 -0.00 0.02 -0.04 2.02 2.06 1sanA6 PRO 66 HG2 0.13 -0.02 -0.02 -0.04 2.03 2.08 1sanA6 PRO 66 HG3 0.06 0.04 0.00 -0.04 2.03 2.09 1sanA6 PRO 66 HD2 0.11 0.06 -0.41 -0.04 3.68 3.39 1sanA6 PRO 66 HD3 0.06 0.06 -0.02 -0.04 3.65 3.70 1sanA6 GLY 67 H 0.25 0.09 -0.21 -0.55 8.43 8.01 1sanA6 GLY 67 HA2 0.16 0.18 0.28 -0.51 4.01 4.13 1sanA6 GLY 67 HA3 0.37 0.01 0.12 -0.51 4.01 4.01