============================================================================= 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 1.009 4.865 7.791 -99.200 -91.000 TYR 6 0.840 -9.684 3.985 1.226 -99.200 -91.000 PHE 15 1.000 0.419 -8.894 1.996 -99.200 -91.000 HIS 16 0.900 -7.262 -10.504 -1.248 -99.200 -91.000 PHE 17 1.000 -7.409 -8.489 -6.667 -99.200 -91.000 TYR 20 0.840 4.226 -10.190 -6.241 -99.200 -91.000 HIS 31 0.900 -3.384 9.463 -8.440 -99.200 -91.000 TRP 43 1.040 0.729 -0.876 5.405 -99.200 -91.000 TRP6 43 1.020 0.014 -2.824 4.192 -99.200 -91.000 PHE 44 1.000 1.586 -2.886 -0.597 -99.200 -91.000 TRP 51 1.040 1.879 -12.704 4.297 -99.200 -91.000 TRP6 51 1.020 3.318 -13.585 2.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sanA10 MET 6 H -0.00 0.01 0.10 -0.55 8.47 8.03 1sanA10 MET 6 HA 0.01 -0.02 0.18 -0.75 4.52 3.93 1sanA10 MET 6 HB2 -0.01 -0.12 0.12 -0.04 2.15 2.11 1sanA10 MET 6 HB3 -0.00 -0.00 0.07 -0.04 2.03 2.06 1sanA10 MET 6 HG2 -0.03 -0.00 -0.19 -0.04 2.63 2.36 1sanA10 MET 6 HG3 -0.02 -0.02 -0.01 -0.04 2.56 2.47 1sanA10 MET 6 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1sanA10 THR 7 H -0.02 0.02 0.09 -0.55 8.28 7.82 1sanA10 THR 7 HA -0.15 -0.03 0.29 -0.75 4.39 3.75 1sanA10 THR 7 HB -0.16 -0.02 0.05 -0.04 4.32 4.15 1sanA10 THR 7 HG23 -0.09 0.07 -0.08 -0.04 1.22 1.09 1sanA10 TYR 8 H -0.44 0.02 0.13 -0.55 8.29 7.45 1sanA10 TYR 8 HA -0.00 0.15 0.56 -0.75 4.56 4.51 1sanA10 TYR 8 HB2 0.01 0.05 0.06 -0.04 3.06 3.14 1sanA10 TYR 8 HB3 -0.05 -0.09 0.17 -0.04 2.98 2.97 1sanA10 TYR 8 HD2 0.08 0.07 -0.12 -0.04 7.15 7.13 1sanA10 TYR 8 HE2 0.12 0.02 -0.03 -0.04 6.85 6.92 1sanA10 THR 9 H 0.12 0.10 0.18 -0.55 8.28 8.12 1sanA10 THR 9 HA 0.05 0.24 0.48 -0.75 4.39 4.40 1sanA10 THR 9 HB 0.05 0.30 -0.08 -0.04 4.32 4.55 1sanA10 THR 9 HG23 0.08 -0.04 -0.04 -0.04 1.22 1.18 1sanA10 ARG 10 H 0.04 0.24 0.16 -0.55 8.46 8.35 1sanA10 ARG 10 HA 0.00 0.12 0.35 -0.75 4.34 4.06 1sanA10 ARG 10 HB2 0.02 0.07 0.15 -0.04 1.90 2.11 1sanA10 ARG 10 HB3 0.04 -0.03 0.16 -0.04 1.80 1.93 1sanA10 ARG 10 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.51 1sanA10 ARG 10 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 1sanA10 ARG 10 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 1sanA10 ARG 10 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1sanA10 TYR 11 H 0.10 0.15 0.02 -0.55 8.29 8.00 1sanA10 TYR 11 HA -0.04 0.09 0.34 -0.75 4.56 4.20 1sanA10 TYR 11 HB2 -0.02 0.05 0.11 -0.04 3.06 3.16 1sanA10 TYR 11 HB3 -0.03 -0.02 0.09 -0.04 2.98 2.98 1sanA10 TYR 11 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.05 1sanA10 TYR 11 HE2 -0.04 0.07 -0.16 -0.04 6.85 6.69 1sanA10 GLN 12 H -0.09 0.06 -0.35 -0.55 8.47 7.54 1sanA10 GLN 12 HA -0.48 0.08 0.39 -0.75 4.36 3.60 1sanA10 GLN 12 HB2 -0.08 -0.04 0.16 -0.04 2.15 2.15 1sanA10 GLN 12 HB3 -0.25 0.01 0.02 -0.04 2.02 1.75 1sanA10 GLN 12 HG2 -0.06 0.03 0.03 -0.04 2.40 2.36 1sanA10 GLN 12 HG3 0.04 0.00 0.04 -0.04 2.39 2.42 1sanA10 GLN 12 HE21 0.04 0.57 -0.08 -0.04 6.97 7.46 1sanA10 GLN 12 HE22 0.02 0.03 -0.35 -0.04 7.69 7.34 1sanA10 THR 13 H -0.17 0.54 -0.04 -0.55 8.28 8.06 1sanA10 THR 13 HA -0.45 -0.01 0.35 -0.75 4.39 3.53 1sanA10 THR 13 HB -0.05 0.10 0.15 -0.04 4.32 4.48 1sanA10 THR 13 HG23 0.11 -0.01 -0.03 -0.04 1.22 1.26 1sanA10 LEU 14 H -0.22 0.64 -0.18 -0.55 8.37 8.06 1sanA10 LEU 14 HA -0.10 0.02 0.37 -0.75 4.35 3.89 1sanA10 LEU 14 HB2 -0.16 0.06 0.15 -0.04 1.64 1.66 1sanA10 LEU 14 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.48 1sanA10 LEU 14 HG -0.03 -0.01 -0.01 -0.04 1.64 1.54 1sanA10 LEU 14 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 1sanA10 LEU 14 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 1sanA10 GLU 15 H -0.52 0.72 0.01 -0.55 8.60 8.27 1sanA10 GLU 15 HA -0.18 0.02 0.39 -0.75 4.29 3.77 1sanA10 GLU 15 HB2 -0.78 0.03 0.10 -0.04 2.09 1.40 1sanA10 GLU 15 HB3 -0.51 0.05 0.11 -0.04 1.99 1.60 1sanA10 GLU 15 HG2 -0.11 -0.04 -0.03 -0.04 2.34 2.12 1sanA10 GLU 15 HG3 -0.02 0.00 0.00 -0.04 2.34 2.28 1sanA10 LEU 16 H -0.52 0.62 -0.19 -0.55 8.37 7.72 1sanA10 LEU 16 HA -0.50 -0.02 0.29 -0.75 4.35 3.36 1sanA10 LEU 16 HB2 -1.17 0.12 0.19 -0.04 1.64 0.74 1sanA10 LEU 16 HB3 -2.99 -0.03 -0.03 -0.04 1.64 -1.45 1sanA10 LEU 16 HG -0.72 0.02 0.01 -0.04 1.64 0.91 1sanA10 LEU 16 HD13 -1.45 -0.04 -0.19 -0.04 0.93 -0.79 1sanA10 LEU 16 HD23 -1.01 -0.02 -0.01 -0.04 0.89 -0.20 1sanA10 GLU 17 H -0.28 0.66 -0.06 -0.55 8.60 8.37 1sanA10 GLU 17 HA 0.28 0.01 0.47 -0.75 4.29 4.30 1sanA10 GLU 17 HB2 0.00 0.20 0.20 -0.04 2.09 2.45 1sanA10 GLU 17 HB3 0.07 0.02 0.05 -0.04 1.99 2.10 1sanA10 GLU 17 HG2 0.25 -0.04 0.03 -0.04 2.34 2.54 1sanA10 GLU 17 HG3 0.11 -0.02 0.01 -0.04 2.34 2.40 1sanA10 LYS 18 H -0.02 0.65 -0.06 -0.55 8.42 8.43 1sanA10 LYS 18 HA 0.24 -0.01 0.33 -0.75 4.32 4.13 1sanA10 LYS 18 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 1sanA10 LYS 18 HB3 -0.05 0.05 0.18 -0.04 1.79 1.94 1sanA10 LYS 18 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.28 1sanA10 LYS 18 HG3 -0.08 0.01 -0.21 -0.04 1.46 1.13 1sanA10 LYS 18 HD2 0.12 0.01 0.07 -0.04 1.69 1.85 1sanA10 LYS 18 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1sanA10 LYS 18 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.82 1sanA10 LYS 18 HE3 -0.28 -0.03 -0.02 -0.04 2.99 2.62 1sanA10 GLU 19 H 0.02 0.55 -0.34 -0.55 8.60 8.27 1sanA10 GLU 19 HA 0.09 0.01 0.75 -0.75 4.29 4.39 1sanA10 GLU 19 HB2 0.14 0.07 0.16 -0.04 2.09 2.42 1sanA10 GLU 19 HB3 0.15 -0.03 0.05 -0.04 1.99 2.11 1sanA10 GLU 19 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 1sanA10 GLU 19 HG3 0.02 -0.07 -0.04 -0.04 2.34 2.21 1sanA10 PHE 20 H 0.31 0.64 0.10 -0.55 8.34 8.84 1sanA10 PHE 20 HA 0.21 0.02 0.23 -0.75 4.62 4.32 1sanA10 PHE 20 HB2 0.36 -0.01 0.15 -0.04 3.15 3.61 1sanA10 PHE 20 HB3 0.17 0.05 0.24 -0.04 3.06 3.48 1sanA10 PHE 20 HD2 0.12 0.02 -0.12 -0.04 7.28 7.27 1sanA10 PHE 20 HE2 -0.54 0.08 -0.08 -0.04 7.38 6.80 1sanA10 PHE 20 HZ -2.06 -0.05 -0.06 -0.04 7.32 5.10 1sanA10 HIS 21 H 0.34 0.64 -0.11 -0.55 8.41 8.74 1sanA10 HIS 21 HA 0.04 0.02 0.32 -0.75 4.63 4.26 1sanA10 HIS 21 HB2 0.16 -0.05 0.06 -0.04 3.26 3.39 1sanA10 HIS 21 HB3 0.18 0.02 0.05 -0.04 3.20 3.41 1sanA10 HIS 21 HD2 0.05 -0.03 0.04 -0.04 6.97 6.98 1sanA10 HIS 21 HE1 0.20 -0.06 -0.06 -0.04 7.75 7.78 1sanA10 PHE 22 H -0.27 0.39 -0.53 -0.55 8.34 7.38 1sanA10 PHE 22 HA -0.49 -0.00 0.42 -0.75 4.62 3.80 1sanA10 PHE 22 HB2 -0.84 0.08 0.15 -0.04 3.15 2.50 1sanA10 PHE 22 HB3 -0.29 0.10 0.29 -0.04 3.06 3.11 1sanA10 PHE 22 HD2 -0.10 0.00 0.03 -0.04 7.28 7.17 1sanA10 PHE 22 HE2 -0.00 -0.05 -0.00 -0.04 7.38 7.29 1sanA10 PHE 22 HZ -0.00 -0.05 -0.00 -0.04 7.32 7.23 1sanA10 ASN 23 H -0.11 0.87 0.17 -0.55 8.53 8.91 1sanA10 ASN 23 HA -0.29 0.04 0.49 -0.75 4.76 4.25 1sanA10 ASN 23 HB2 -0.23 0.06 0.07 -0.04 2.88 2.74 1sanA10 ASN 23 HB3 -0.17 -0.04 -0.05 -0.04 2.79 2.49 1sanA10 ASN 23 HD21 -0.19 -0.02 -0.42 -0.04 7.03 6.36 1sanA10 ASN 23 HD22 -0.28 0.22 -0.70 -0.04 7.74 6.94 1sanA10 ARG 24 H -0.85 0.07 0.11 -0.55 8.46 7.24 1sanA10 ARG 24 HA -0.50 0.15 0.66 -0.75 4.34 3.90 1sanA10 ARG 24 HB2 -1.71 -0.05 0.10 -0.04 1.90 0.20 1sanA10 ARG 24 HB3 -0.78 -0.05 -0.12 -0.04 1.80 0.81 1sanA10 ARG 24 HG2 -0.72 -0.04 -0.00 -0.04 1.67 0.86 1sanA10 ARG 24 HG3 -0.97 0.01 0.02 -0.04 1.67 0.68 1sanA10 ARG 24 HD2 -1.50 0.01 -0.07 -0.04 3.22 1.62 1sanA10 ARG 24 HD3 -0.94 0.22 -0.19 -0.04 3.22 2.28 1sanA10 TYR 25 H -1.03 0.02 0.01 -0.55 8.29 6.74 1sanA10 TYR 25 HA -0.18 0.08 0.29 -0.75 4.56 4.00 1sanA10 TYR 25 HB2 -0.12 -0.02 0.09 -0.04 3.06 2.97 1sanA10 TYR 25 HB3 -0.11 0.04 0.02 -0.04 2.98 2.89 1sanA10 TYR 25 HD2 -0.11 0.03 0.02 -0.04 7.15 7.05 1sanA10 TYR 25 HE2 -0.11 0.07 0.03 -0.04 6.85 6.79 1sanA10 LEU 26 H -0.17 0.23 0.22 -0.55 8.37 8.10 1sanA10 LEU 26 HA -0.15 0.08 0.81 -0.75 4.35 4.33 1sanA10 LEU 26 HB2 -0.21 0.04 0.10 -0.04 1.64 1.53 1sanA10 LEU 26 HB3 -0.14 -0.12 -0.09 -0.04 1.64 1.25 1sanA10 LEU 26 HG -0.85 0.18 -0.08 -0.04 1.64 0.85 1sanA10 LEU 26 HD13 -0.14 -0.04 -0.13 -0.04 0.93 0.58 1sanA10 LEU 26 HD23 -0.30 0.00 -0.31 -0.04 0.89 0.24 1sanA10 THR 27 H -0.06 0.02 -0.01 -0.55 8.28 7.67 1sanA10 THR 27 HA -0.03 0.27 0.80 -0.75 4.39 4.68 1sanA10 THR 27 HB -0.02 0.14 0.05 -0.04 4.32 4.45 1sanA10 THR 27 HG23 -0.03 -0.01 0.12 -0.04 1.22 1.26 1sanA10 ARG 28 H -0.03 0.09 0.16 -0.55 8.46 8.13 1sanA10 ARG 28 HA -0.03 0.25 0.82 -0.75 4.34 4.62 1sanA10 ARG 28 HB2 -0.02 0.06 0.01 -0.04 1.90 1.91 1sanA10 ARG 28 HB3 -0.02 0.11 -0.06 -0.04 1.80 1.79 1sanA10 ARG 28 HG2 -0.02 -0.04 0.11 -0.04 1.67 1.69 1sanA10 ARG 28 HG3 -0.02 -0.03 0.09 -0.04 1.67 1.67 1sanA10 ARG 28 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 1sanA10 ARG 28 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 1sanA10 ARG 29 H -0.02 0.09 0.18 -0.55 8.46 8.16 1sanA10 ARG 29 HA -0.03 0.15 0.29 -0.75 4.34 4.00 1sanA10 ARG 29 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 1sanA10 ARG 29 HB3 -0.01 -0.00 0.15 -0.04 1.80 1.90 1sanA10 ARG 29 HG2 0.01 0.01 0.06 -0.04 1.67 1.70 1sanA10 ARG 29 HG3 0.01 0.06 0.03 -0.04 1.67 1.73 1sanA10 ARG 29 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 1sanA10 ARG 29 HD3 0.01 -0.04 -0.30 -0.04 3.22 2.85 1sanA10 ARG 30 H -0.03 0.06 -0.03 -0.55 8.46 7.91 1sanA10 ARG 30 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1sanA10 ARG 30 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 1sanA10 ARG 30 HB3 -0.06 -0.07 0.01 -0.04 1.80 1.64 1sanA10 ARG 30 HG2 -0.00 0.04 0.01 -0.04 1.67 1.67 1sanA10 ARG 30 HG3 -0.04 0.13 -0.05 -0.04 1.67 1.67 1sanA10 ARG 30 HD2 -0.04 -0.02 -0.37 -0.04 3.22 2.76 1sanA10 ARG 30 HD3 -0.01 -0.12 -0.02 -0.04 3.22 3.04 1sanA10 ARG 31 H -0.05 0.01 -0.53 -0.55 8.46 7.33 1sanA10 ARG 31 HA -0.04 0.02 0.18 -0.75 4.34 3.76 1sanA10 ARG 31 HB2 -0.05 0.07 -0.08 -0.04 1.90 1.80 1sanA10 ARG 31 HB3 -0.04 0.10 0.03 -0.04 1.80 1.84 1sanA10 ARG 31 HG2 -0.02 -0.02 -0.06 -0.04 1.67 1.53 1sanA10 ARG 31 HG3 -0.01 -0.08 0.05 -0.04 1.67 1.59 1sanA10 ARG 31 HD2 0.02 -0.08 -0.03 -0.04 3.22 3.08 1sanA10 ARG 31 HD3 -0.04 0.09 -0.04 -0.04 3.22 3.20 1sanA10 ILE 32 H -0.08 0.62 -0.18 -0.55 8.25 8.06 1sanA10 ILE 32 HA -0.18 0.01 0.65 -0.75 4.18 3.91 1sanA10 ILE 32 HB -0.12 0.11 0.17 -0.04 1.89 2.02 1sanA10 ILE 32 HG12 -0.07 0.01 0.04 -0.04 1.49 1.42 1sanA10 ILE 32 HG13 -0.06 -0.02 -0.00 -0.04 1.21 1.09 1sanA10 ILE 32 HG23 -0.43 -0.01 -0.10 -0.04 0.93 0.35 1sanA10 ILE 32 HD13 -0.08 -0.01 0.02 -0.04 0.88 0.77 1sanA10 GLU 33 H -0.10 0.59 -0.06 -0.55 8.60 8.48 1sanA10 GLU 33 HA -0.06 0.01 0.23 -0.75 4.29 3.72 1sanA10 GLU 33 HB2 -0.01 0.06 0.27 -0.04 2.09 2.36 1sanA10 GLU 33 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 1sanA10 GLU 33 HG2 0.02 0.08 0.01 -0.04 2.34 2.40 1sanA10 GLU 33 HG3 0.03 -0.05 -0.06 -0.04 2.34 2.23 1sanA10 ILE 34 H -0.04 0.67 -0.02 -0.55 8.25 8.32 1sanA10 ILE 34 HA 0.00 0.04 0.61 -0.75 4.18 4.08 1sanA10 ILE 34 HB -0.01 0.02 0.05 -0.04 1.89 1.91 1sanA10 ILE 34 HG12 -0.02 -0.03 -0.11 -0.04 1.49 1.29 1sanA10 ILE 34 HG13 -0.08 -0.09 -0.27 -0.04 1.21 0.73 1sanA10 ILE 34 HG23 0.02 0.08 -0.02 -0.04 0.93 0.96 1sanA10 ILE 34 HD13 -0.10 0.01 -0.06 -0.04 0.88 0.69 1sanA10 ALA 35 H -0.08 0.42 -0.29 -0.55 8.40 7.90 1sanA10 ALA 35 HA -0.02 -0.21 0.44 -0.75 4.34 3.79 1sanA10 ALA 35 HB3 -0.06 0.04 0.17 -0.04 1.41 1.52 1sanA10 HIS 36 H -0.15 0.61 -0.09 -0.55 8.41 8.23 1sanA10 HIS 36 HA 0.01 0.03 0.55 -0.75 4.63 4.47 1sanA10 HIS 36 HB2 0.01 0.09 0.20 -0.04 3.26 3.53 1sanA10 HIS 36 HB3 0.00 -0.02 0.01 -0.04 3.20 3.15 1sanA10 HIS 36 HD2 0.00 0.00 -0.03 -0.04 6.97 6.90 1sanA10 HIS 36 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.62 1sanA10 ALA 37 H 0.13 0.67 0.06 -0.55 8.40 8.71 1sanA10 ALA 37 HA 0.08 0.01 0.30 -0.75 4.34 3.97 1sanA10 ALA 37 HB3 0.15 -0.02 0.10 -0.04 1.41 1.59 1sanA10 LEU 38 H 0.07 0.61 -0.20 -0.55 8.37 8.31 1sanA10 LEU 38 HA 0.15 -0.00 0.48 -0.75 4.35 4.23 1sanA10 LEU 38 HB2 -0.03 -0.06 0.05 -0.04 1.64 1.57 1sanA10 LEU 38 HB3 -0.06 -0.10 -0.10 -0.04 1.64 1.34 1sanA10 LEU 38 HG -0.07 0.10 0.01 -0.04 1.64 1.64 1sanA10 LEU 38 HD13 -0.28 -0.04 -0.04 -0.04 0.93 0.52 1sanA10 LEU 38 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.56 1sanA10 SER 39 H 0.05 0.41 0.01 -0.55 8.46 8.37 1sanA10 SER 39 HA 0.03 0.21 0.45 -0.75 4.49 4.43 1sanA10 SER 39 HB2 0.04 -0.09 0.17 -0.04 3.95 4.02 1sanA10 SER 39 HB3 0.05 0.12 0.09 -0.04 3.93 4.14 1sanA10 LEU 40 H -0.02 0.07 0.04 -0.55 8.37 7.92 1sanA10 LEU 40 HA -0.01 0.20 0.67 -0.75 4.35 4.45 1sanA10 LEU 40 HB2 -0.09 0.03 -0.04 -0.04 1.64 1.50 1sanA10 LEU 40 HB3 -0.09 -0.19 -0.07 -0.04 1.64 1.25 1sanA10 LEU 40 HG -0.16 0.06 -0.12 -0.04 1.64 1.37 1sanA10 LEU 40 HD13 -0.39 -0.00 -0.16 -0.04 0.93 0.34 1sanA10 LEU 40 HD23 -0.24 0.00 -0.03 -0.04 0.89 0.58 1sanA10 THR 41 H -0.01 0.12 -0.01 -0.55 8.28 7.83 1sanA10 THR 41 HA 0.01 0.29 0.66 -0.75 4.39 4.60 1sanA10 THR 41 HB 0.03 0.16 -0.13 -0.04 4.32 4.33 1sanA10 THR 41 HG23 0.04 -0.01 0.08 -0.04 1.22 1.29 1sanA10 GLU 42 H -0.01 0.29 -0.25 -0.55 8.60 8.09 1sanA10 GLU 42 HA 0.00 0.09 0.34 -0.75 4.29 3.97 1sanA10 GLU 42 HB2 -0.00 0.08 -0.06 -0.04 2.09 2.07 1sanA10 GLU 42 HB3 0.01 0.11 -0.27 -0.04 1.99 1.80 1sanA10 GLU 42 HG2 0.01 0.06 -0.04 -0.04 2.34 2.32 1sanA10 GLU 42 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 1sanA10 ARG 43 H 0.02 0.75 0.72 -0.55 8.46 9.41 1sanA10 ARG 43 HA 0.04 0.08 0.45 -0.75 4.34 4.15 1sanA10 ARG 43 HB2 0.03 0.05 0.18 -0.04 1.90 2.13 1sanA10 ARG 43 HB3 0.03 0.10 0.25 -0.04 1.80 2.15 1sanA10 ARG 43 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 1sanA10 ARG 43 HG3 0.05 -0.03 -0.22 -0.04 1.67 1.43 1sanA10 ARG 43 HD2 0.04 -0.07 0.02 -0.04 3.22 3.17 1sanA10 ARG 43 HD3 0.03 0.03 0.04 -0.04 3.22 3.29 1sanA10 GLN 44 H 0.03 0.20 -0.36 -0.55 8.47 7.80 1sanA10 GLN 44 HA 0.06 0.10 0.29 -0.75 4.36 4.06 1sanA10 GLN 44 HB2 0.00 -0.08 -0.05 -0.04 2.15 1.99 1sanA10 GLN 44 HB3 -0.11 0.02 -0.18 -0.04 2.02 1.70 1sanA10 GLN 44 HG2 0.01 0.05 -0.03 -0.04 2.40 2.38 1sanA10 GLN 44 HG3 -0.06 0.01 0.02 -0.04 2.39 2.33 1sanA10 GLN 44 HE21 0.49 -0.00 -0.01 -0.04 6.97 7.41 1sanA10 GLN 44 HE22 0.18 0.05 -0.01 -0.04 7.69 7.87 1sanA10 ILE 45 H 0.03 0.21 -0.61 -0.55 8.25 7.33 1sanA10 ILE 45 HA 0.06 0.06 0.33 -0.75 4.18 3.87 1sanA10 ILE 45 HB 0.05 0.13 0.15 -0.04 1.89 2.18 1sanA10 ILE 45 HG12 -0.05 0.05 -0.09 -0.04 1.49 1.36 1sanA10 ILE 45 HG13 -0.04 -0.22 -0.14 -0.04 1.21 0.78 1sanA10 ILE 45 HG23 0.17 0.03 -0.08 -0.04 0.93 1.01 1sanA10 ILE 45 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.82 1sanA10 LYS 46 H 0.09 0.36 0.05 -0.55 8.42 8.36 1sanA10 LYS 46 HA 0.17 0.05 0.48 -0.75 4.32 4.26 1sanA10 LYS 46 HB2 0.06 0.00 0.13 -0.04 1.87 2.02 1sanA10 LYS 46 HB3 0.07 0.08 0.12 -0.04 1.79 2.02 1sanA10 LYS 46 HG2 0.07 -0.02 -0.12 -0.04 1.46 1.36 1sanA10 LYS 46 HG3 0.06 0.01 0.06 -0.04 1.46 1.54 1sanA10 LYS 46 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1sanA10 LYS 46 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1sanA10 LYS 46 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1sanA10 LYS 46 HE3 0.05 0.01 -0.03 -0.04 2.99 2.97 1sanA10 ILE 47 H 0.10 0.56 -0.26 -0.55 8.25 8.10 1sanA10 ILE 47 HA 0.07 0.02 0.33 -0.75 4.18 3.85 1sanA10 ILE 47 HB 0.09 0.02 0.13 -0.04 1.89 2.09 1sanA10 ILE 47 HG12 0.06 0.05 0.02 -0.04 1.49 1.57 1sanA10 ILE 47 HG13 0.07 -0.05 -0.07 -0.04 1.21 1.12 1sanA10 ILE 47 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.89 1sanA10 ILE 47 HD13 0.04 -0.00 -0.00 -0.04 0.88 0.88 1sanA10 TRP 48 H 0.20 0.75 0.03 -0.55 7.97 8.40 1sanA10 TRP 48 HA -0.05 -0.03 0.38 -0.75 4.62 4.17 1sanA10 TRP 48 HB2 -0.25 -0.01 0.14 -0.04 3.23 3.07 1sanA10 TRP 48 HB3 -0.26 0.07 0.15 -0.04 3.23 3.15 1sanA10 TRP 48 HD1 -0.03 -0.03 0.01 -0.04 7.22 7.12 1sanA10 TRP 48 HE1 -0.08 -0.01 -0.01 -0.04 10.20 10.06 1sanA10 TRP 48 HE3 -1.33 0.06 -0.28 -0.04 7.59 6.00 1sanA10 TRP 48 HZ2 -0.22 0.02 -0.04 -0.04 7.44 7.16 1sanA10 TRP 48 HZ3 -0.84 0.10 -0.07 -0.04 7.13 6.28 1sanA10 TRP 48 HH2 -0.32 0.05 -0.21 -0.04 7.19 6.67 1sanA10 PHE 49 H 0.40 0.59 -0.16 -0.55 8.34 8.62 1sanA10 PHE 49 HA 0.15 0.00 0.44 -0.75 4.62 4.46 1sanA10 PHE 49 HB2 0.14 0.11 0.18 -0.04 3.15 3.54 1sanA10 PHE 49 HB3 0.10 -0.01 0.04 -0.04 3.06 3.16 1sanA10 PHE 49 HD2 0.25 0.00 0.02 -0.04 7.28 7.51 1sanA10 PHE 49 HE2 0.15 -0.02 0.01 -0.04 7.38 7.47 1sanA10 PHE 49 HZ 0.02 0.00 0.02 -0.04 7.32 7.32 1sanA10 GLN 50 H 0.13 0.63 -0.12 -0.55 8.47 8.56 1sanA10 GLN 50 HA 0.07 0.00 0.49 -0.75 4.36 4.16 1sanA10 GLN 50 HB2 0.07 0.11 0.14 -0.04 2.15 2.43 1sanA10 GLN 50 HB3 0.03 0.03 0.18 -0.04 2.02 2.21 1sanA10 GLN 50 HG2 0.03 -0.03 -0.04 -0.04 2.40 2.32 1sanA10 GLN 50 HG3 0.05 -0.02 0.05 -0.04 2.39 2.43 1sanA10 GLN 50 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1sanA10 GLN 50 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1sanA10 ASN 51 H -0.09 0.74 0.04 -0.55 8.53 8.67 1sanA10 ASN 51 HA -0.10 -0.01 0.37 -0.75 4.76 4.26 1sanA10 ASN 51 HB2 -0.40 0.07 0.13 -0.04 2.88 2.64 1sanA10 ASN 51 HB3 -0.18 -0.05 0.04 -0.04 2.79 2.56 1sanA10 ASN 51 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 1sanA10 ASN 51 HD22 -0.00 -0.07 -0.01 -0.04 7.74 7.62 1sanA10 ARG 52 H -0.61 0.76 -0.08 -0.55 8.46 7.98 1sanA10 ARG 52 HA -0.63 -0.03 0.38 -0.75 4.34 3.31 1sanA10 ARG 52 HB2 -2.39 -0.03 0.07 -0.04 1.90 -0.49 1sanA10 ARG 52 HB3 -0.87 0.10 0.19 -0.04 1.80 1.18 1sanA10 ARG 52 HG2 -1.21 0.00 -0.04 -0.04 1.67 0.38 1sanA10 ARG 52 HG3 -1.39 0.02 -0.28 -0.04 1.67 -0.02 1sanA10 ARG 52 HD2 -0.67 -0.07 0.02 -0.04 3.22 2.46 1sanA10 ARG 52 HD3 -0.78 -0.03 -0.02 -0.04 3.22 2.34 1sanA10 ARG 53 H -0.08 0.71 -0.03 -0.55 8.46 8.51 1sanA10 ARG 53 HA 0.26 -0.01 0.43 -0.75 4.34 4.27 1sanA10 ARG 53 HB2 0.12 0.14 0.22 -0.04 1.90 2.33 1sanA10 ARG 53 HB3 0.22 -0.05 0.00 -0.04 1.80 1.92 1sanA10 ARG 53 HG2 0.09 -0.05 0.03 -0.04 1.67 1.69 1sanA10 ARG 53 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 1sanA10 ARG 53 HD2 0.07 -0.04 0.03 -0.04 3.22 3.23 1sanA10 ARG 53 HD3 0.35 0.12 0.13 -0.04 3.22 3.77 1sanA10 MET 54 H 0.02 0.60 -0.19 -0.55 8.47 8.36 1sanA10 MET 54 HA 0.09 0.01 0.46 -0.75 4.52 4.33 1sanA10 MET 54 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 1sanA10 MET 54 HB3 -0.02 0.08 0.19 -0.04 2.03 2.23 1sanA10 MET 54 HG2 0.00 -0.03 -0.02 -0.04 2.63 2.54 1sanA10 MET 54 HG3 0.00 -0.01 -0.15 -0.04 2.56 2.36 1sanA10 MET 54 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 1sanA10 LYS 55 H -0.05 0.74 0.07 -0.55 8.42 8.64 1sanA10 LYS 55 HA -0.02 0.01 0.34 -0.75 4.32 3.90 1sanA10 LYS 55 HB2 -0.10 0.02 0.12 -0.04 1.87 1.88 1sanA10 LYS 55 HB3 -0.13 0.05 0.09 -0.04 1.79 1.77 1sanA10 LYS 55 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 1sanA10 LYS 55 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.38 1sanA10 LYS 55 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1sanA10 LYS 55 HD3 -0.11 -0.01 -0.03 -0.04 1.68 1.48 1sanA10 LYS 55 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.79 1sanA10 LYS 55 HE3 -0.09 0.05 -0.10 -0.04 2.99 2.80 1sanA10 TRP 56 H 0.15 0.67 -0.25 -0.55 7.97 8.00 1sanA10 TRP 56 HA -0.07 -0.04 0.51 -0.75 4.62 4.26 1sanA10 TRP 56 HB2 -0.23 0.03 0.08 -0.04 3.23 3.07 1sanA10 TRP 56 HB3 0.02 0.17 0.23 -0.04 3.23 3.61 1sanA10 TRP 56 HD1 0.08 -0.03 0.04 -0.04 7.22 7.27 1sanA10 TRP 56 HE1 0.26 -0.22 -0.01 -0.04 10.20 10.19 1sanA10 TRP 56 HE3 0.15 0.18 0.09 -0.04 7.59 7.97 1sanA10 TRP 56 HZ2 0.10 0.00 -0.04 -0.04 7.44 7.46 1sanA10 TRP 56 HZ3 0.09 -0.02 -0.00 -0.04 7.13 7.16 1sanA10 TRP 56 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.18 1sanA10 LYS 57 H 0.28 0.63 -0.08 -0.55 8.42 8.69 1sanA10 LYS 57 HA -0.57 -0.03 0.13 -0.75 4.32 3.10 1sanA10 LYS 57 HB2 0.23 0.02 0.16 -0.04 1.87 2.24 1sanA10 LYS 57 HB3 0.09 0.15 0.23 -0.04 1.79 2.22 1sanA10 LYS 57 HG2 -0.04 -0.00 0.01 -0.04 1.46 1.39 1sanA10 LYS 57 HG3 -0.15 -0.06 0.13 -0.04 1.46 1.34 1sanA10 LYS 57 HD2 0.14 -0.02 0.03 -0.04 1.69 1.79 1sanA10 LYS 57 HD3 0.11 0.03 0.02 -0.04 1.68 1.79 1sanA10 LYS 57 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 1sanA10 LYS 57 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1sanA10 LYS 58 H -0.05 0.31 -0.52 -0.55 8.42 7.60 1sanA10 LYS 58 HA -0.08 0.11 0.80 -0.75 4.32 4.39 1sanA10 LYS 58 HB2 -0.04 -0.04 0.11 -0.04 1.87 1.86 1sanA10 LYS 58 HB3 -0.03 -0.00 0.00 -0.04 1.79 1.72 1sanA10 LYS 58 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.32 1sanA10 LYS 58 HG3 -0.03 0.23 0.01 -0.04 1.46 1.63 1sanA10 LYS 58 HD2 -0.04 -0.00 -0.30 -0.04 1.69 1.31 1sanA10 LYS 58 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 1sanA10 LYS 58 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.83 1sanA10 LYS 58 HE3 -0.03 0.17 0.02 -0.04 2.99 3.12 1sanA10 GLU 59 H -0.13 0.44 -0.06 -0.55 8.60 8.31 1sanA10 GLU 59 HA -0.05 0.11 0.55 -0.75 4.29 4.15 1sanA10 GLU 59 HB2 -0.03 0.10 0.07 -0.04 2.09 2.19 1sanA10 GLU 59 HB3 -0.02 -0.00 0.27 -0.04 1.99 2.19 1sanA10 GLU 59 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.18 1sanA10 GLU 59 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 1sanA10 ASN 60 H -0.22 0.64 0.33 -0.55 8.53 8.73 1sanA10 ASN 60 HA -0.07 0.12 0.54 -0.75 4.76 4.59 1sanA10 ASN 60 HB2 -0.00 -0.23 0.17 -0.04 2.88 2.78 1sanA10 ASN 60 HB3 -0.29 0.10 0.22 -0.04 2.79 2.77 1sanA10 ASN 60 HD21 -1.58 0.27 -0.42 -0.04 7.03 5.26 1sanA10 ASN 60 HD22 -2.31 -0.03 -0.18 -0.04 7.74 5.18 1sanA10 LYS 61 H -0.22 0.08 -0.54 -0.55 8.42 7.19 1sanA10 LYS 61 HA -0.13 0.09 0.60 -0.75 4.32 4.12 1sanA10 LYS 61 HB2 -0.15 0.12 -0.08 -0.04 1.87 1.72 1sanA10 LYS 61 HB3 -0.11 -0.07 0.11 -0.04 1.79 1.67 1sanA10 LYS 61 HG2 -0.38 -0.02 -0.10 -0.04 1.46 0.93 1sanA10 LYS 61 HG3 -0.20 0.07 0.03 -0.04 1.46 1.32 1sanA10 LYS 61 HD2 -0.26 0.00 -0.29 -0.04 1.69 1.10 1sanA10 LYS 61 HD3 -0.32 0.01 -0.08 -0.04 1.68 1.24 1sanA10 LYS 61 HE2 -0.11 0.01 0.00 -0.04 2.99 2.86 1sanA10 LYS 61 HE3 -0.10 -0.01 0.03 -0.04 2.99 2.87 1sanA10 THR 62 H -0.07 0.13 -0.04 -0.55 8.28 7.75 1sanA10 THR 62 HA -0.04 0.01 0.34 -0.75 4.39 3.94 1sanA10 THR 62 HB -0.05 0.16 -0.12 -0.04 4.32 4.28 1sanA10 THR 62 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.13 1sanA10 LYS 63 H -0.04 0.60 0.48 -0.55 8.42 8.90 1sanA10 LYS 63 HA -0.02 0.02 0.69 -0.75 4.32 4.25 1sanA10 LYS 63 HB2 -0.01 -0.09 0.14 -0.04 1.87 1.86 1sanA10 LYS 63 HB3 -0.02 0.14 0.18 -0.04 1.79 2.04 1sanA10 LYS 63 HG2 -0.01 0.27 -0.33 -0.04 1.46 1.36 1sanA10 LYS 63 HG3 -0.01 -0.09 -0.03 -0.04 1.46 1.29 1sanA10 LYS 63 HD2 -0.00 -0.09 0.00 -0.04 1.69 1.57 1sanA10 LYS 63 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 1sanA10 LYS 63 HE2 0.01 -0.09 -0.02 -0.04 2.99 2.85 1sanA10 LYS 63 HE3 0.01 0.15 -0.05 -0.04 2.99 3.07 1sanA10 GLY 64 H -0.05 0.42 -0.40 -0.55 8.43 7.86 1sanA10 GLY 64 HA2 -0.05 -0.11 0.26 -0.51 4.01 3.61 1sanA10 GLY 64 HA3 -0.02 0.14 0.62 -0.51 4.01 4.25 1sanA10 GLU 65 H -0.03 0.02 0.15 -0.55 8.60 8.19 1sanA10 GLU 65 HA 0.01 -0.00 0.33 -0.75 4.29 3.88 1sanA10 GLU 65 HB2 0.03 -0.02 0.12 -0.04 2.09 2.17 1sanA10 GLU 65 HB3 0.08 0.02 0.03 -0.04 1.99 2.07 1sanA10 GLU 65 HG2 0.07 -0.01 0.01 -0.04 2.34 2.37 1sanA10 GLU 65 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 1sanA10 PRO 66 HA 0.06 0.15 0.77 -0.51 4.44 4.92 1sanA10 PRO 66 HB2 0.08 -0.01 -0.03 -0.04 2.28 2.28 1sanA10 PRO 66 HB3 0.05 0.07 0.11 -0.04 2.02 2.20 1sanA10 PRO 66 HG2 0.11 -0.15 0.11 -0.04 2.03 2.05 1sanA10 PRO 66 HG3 0.03 0.12 0.04 -0.04 2.03 2.18 1sanA10 PRO 66 HD2 0.03 -0.05 0.24 -0.04 3.68 3.86 1sanA10 PRO 66 HD3 0.00 0.36 -0.17 -0.04 3.65 3.81 1sanA10 GLY 67 H 0.24 0.05 0.00 -0.55 8.43 8.17 1sanA10 GLY 67 HA2 0.31 0.14 0.20 -0.51 4.01 4.15 1sanA10 GLY 67 HA3 0.26 0.07 0.12 -0.51 4.01 3.95