============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 16 1.000 -8.081 6.272 -16.356 -99.200 -91.000 PHE 31 1.000 -9.145 5.061 -9.959 -99.200 -91.000 HIS 41 0.900 -8.164 -14.917 0.441 -99.200 -91.000 HIS 42 0.900 -2.908 -8.784 -2.255 -99.200 -91.000 TRP 43 1.040 -10.460 -6.273 -3.443 -99.200 -91.000 TRP6 43 1.020 -11.095 -6.903 -5.663 -99.200 -91.000 HIS 49 0.900 11.118 -7.772 -8.961 -99.200 -91.000 PHE 81 1.000 0.681 10.096 -9.648 -99.200 -91.000 TYR 87 0.840 2.775 -2.446 -1.941 -99.200 -91.000 TYR 98 0.840 0.462 1.357 -8.069 -99.200 -91.000 TRP 99 1.040 4.190 5.136 -15.680 -99.200 -91.000 TRP6 99 1.020 5.723 3.454 -14.939 -99.200 -91.000 TYR 106 0.840 -18.283 0.753 -20.546 -99.200 -91.000 HIS 114 0.900 0.351 -18.574 -11.489 -99.200 -91.000 HIS 116 0.900 -3.370 -10.473 -9.461 -99.200 -91.000 TYR 119 0.840 -12.636 -9.016 -14.101 -99.200 -91.000 TRP 121 1.040 -13.467 -2.784 -15.323 -99.200 -91.000 TRP6 121 1.020 -11.691 -1.322 -15.991 -99.200 -91.000 PHE 133 1.000 -3.032 -1.964 -0.196 -99.200 -91.000 HIS 144 0.900 -10.674 8.968 -10.215 -99.200 -91.000 PHE 146 1.000 -2.364 14.081 -16.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsaA13 GLY 1 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 1xsaA13 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 1xsaA13 PRO 2 HA 0.02 0.08 0.49 -0.51 4.44 4.52 1xsaA13 PRO 2 HB2 0.02 -0.10 0.05 -0.04 2.28 2.21 1xsaA13 PRO 2 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1xsaA13 PRO 2 HG2 0.01 -0.09 0.08 -0.04 2.03 1.99 1xsaA13 PRO 2 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1xsaA13 PRO 2 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1xsaA13 PRO 2 HD3 0.01 0.17 0.14 -0.04 3.65 3.92 1xsaA13 LEU 3 H 0.03 0.11 0.17 -0.55 8.37 8.14 1xsaA13 LEU 3 HA 0.14 0.15 0.37 -0.75 4.35 4.24 1xsaA13 LEU 3 HB2 0.03 -0.14 0.04 -0.04 1.64 1.52 1xsaA13 LEU 3 HB3 0.01 0.19 -0.12 -0.04 1.64 1.68 1xsaA13 LEU 3 HG 0.02 -0.06 0.11 -0.04 1.64 1.67 1xsaA13 LEU 3 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.72 1xsaA13 LEU 3 HD23 0.05 0.04 -0.02 -0.04 0.89 0.92 1xsaA13 GLY 4 H 0.04 -0.06 -0.17 -0.55 8.43 7.70 1xsaA13 GLY 4 HA2 0.06 0.00 0.42 -0.51 4.01 3.98 1xsaA13 GLY 4 HA3 0.03 -0.08 0.29 -0.51 4.01 3.74 1xsaA13 SER 5 H 0.03 0.04 -0.55 -0.55 8.46 7.44 1xsaA13 SER 5 HA 0.01 -0.04 0.35 -0.75 4.49 4.05 1xsaA13 SER 5 HB2 -0.01 0.12 0.05 -0.04 3.95 4.07 1xsaA13 SER 5 HB3 -0.01 -0.11 0.15 -0.04 3.93 3.93 1xsaA13 MET 6 H -0.03 -0.03 0.09 -0.55 8.47 7.95 1xsaA13 MET 6 HA -0.09 0.02 0.32 -0.75 4.52 4.01 1xsaA13 MET 6 HB2 -0.07 0.04 0.03 -0.04 2.15 2.11 1xsaA13 MET 6 HB3 -0.10 -0.10 0.21 -0.04 2.03 2.00 1xsaA13 MET 6 HG2 -0.04 0.01 0.09 -0.04 2.63 2.64 1xsaA13 MET 6 HG3 -0.03 -0.05 0.12 -0.04 2.56 2.55 1xsaA13 MET 6 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1xsaA13 ALA 7 H -0.22 0.03 0.15 -0.55 8.40 7.82 1xsaA13 ALA 7 HA -1.71 0.23 0.72 -0.75 4.34 2.82 1xsaA13 ALA 7 HB3 -0.36 -0.02 0.02 -0.04 1.41 1.01 1xsaA13 LEU 8 H -0.08 0.11 0.08 -0.55 8.37 7.93 1xsaA13 LEU 8 HA -0.05 0.17 0.85 -0.75 4.35 4.57 1xsaA13 LEU 8 HB2 0.07 -0.08 0.12 -0.04 1.64 1.71 1xsaA13 LEU 8 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1xsaA13 LEU 8 HG 0.14 -0.05 -0.11 -0.04 1.64 1.57 1xsaA13 LEU 8 HD13 0.10 0.02 -0.14 -0.04 0.93 0.87 1xsaA13 LEU 8 HD23 -0.02 0.08 -0.49 -0.04 0.89 0.41 1xsaA13 ARG 9 H 0.17 0.19 0.23 -0.55 8.46 8.49 1xsaA13 ARG 9 HA 0.01 0.21 1.12 -0.75 4.34 4.93 1xsaA13 ARG 9 HB2 0.01 0.02 0.01 -0.04 1.90 1.89 1xsaA13 ARG 9 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 1xsaA13 ARG 9 HG2 0.04 -0.02 0.18 -0.04 1.67 1.83 1xsaA13 ARG 9 HG3 0.03 0.02 -0.19 -0.04 1.67 1.49 1xsaA13 ARG 9 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1xsaA13 ARG 9 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1xsaA13 ALA 10 H 0.01 1.59 0.50 -0.55 8.40 9.95 1xsaA13 ALA 10 HA 0.07 0.09 1.01 -0.75 4.34 4.76 1xsaA13 ALA 10 HB3 0.10 0.01 -0.25 -0.04 1.41 1.23 1xsaA13 CYS 11 H 0.11 0.69 0.27 -0.55 8.50 9.03 1xsaA13 CYS 11 HA 0.19 -0.10 1.03 -0.75 4.58 4.95 1xsaA13 CYS 11 HB2 0.32 -0.10 0.10 -0.04 2.97 3.25 1xsaA13 CYS 11 HB3 0.51 -0.11 0.05 -0.04 2.97 3.38 1xsaA13 GLY 12 H 0.38 1.11 0.51 -0.55 8.43 9.88 1xsaA13 GLY 12 HA2 0.16 0.20 1.02 -0.51 4.01 4.88 1xsaA13 GLY 12 HA3 0.18 0.02 0.29 -0.51 4.01 3.99 1xsaA13 LEU 13 H 0.02 0.50 0.19 -0.55 8.37 8.53 1xsaA13 LEU 13 HA 0.23 -0.00 0.98 -0.75 4.35 4.80 1xsaA13 LEU 13 HB2 0.03 0.04 0.07 -0.04 1.64 1.73 1xsaA13 LEU 13 HB3 0.08 0.03 -0.26 -0.04 1.64 1.45 1xsaA13 LEU 13 HG 0.09 0.01 -0.37 -0.04 1.64 1.33 1xsaA13 LEU 13 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 1xsaA13 LEU 13 HD23 0.21 0.02 -0.20 -0.04 0.89 0.88 1xsaA13 ILE 14 H 0.11 1.05 0.33 -0.55 8.25 9.19 1xsaA13 ILE 14 HA -0.16 0.03 0.47 -0.75 4.18 3.77 1xsaA13 ILE 14 HB 0.13 0.03 0.16 -0.04 1.89 2.17 1xsaA13 ILE 14 HG12 -0.02 -0.09 -0.16 -0.04 1.49 1.18 1xsaA13 ILE 14 HG13 -0.05 0.01 -0.19 -0.04 1.21 0.95 1xsaA13 ILE 14 HG23 0.06 0.01 -0.11 -0.04 0.93 0.84 1xsaA13 ILE 14 HD13 -0.38 -0.01 -0.16 -0.04 0.88 0.29 1xsaA13 ILE 15 H -0.02 0.38 0.39 -0.55 8.25 8.45 1xsaA13 ILE 15 HA 0.06 0.04 0.56 -0.75 4.18 4.09 1xsaA13 ILE 15 HB -0.11 0.06 0.26 -0.04 1.89 2.06 1xsaA13 ILE 15 HG12 0.01 -0.10 -0.13 -0.04 1.49 1.22 1xsaA13 ILE 15 HG13 -0.05 0.20 0.16 -0.04 1.21 1.48 1xsaA13 ILE 15 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.79 1xsaA13 ILE 15 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1xsaA13 PHE 16 H -0.14 0.47 0.40 -0.55 8.34 8.51 1xsaA13 PHE 16 HA 0.32 0.16 0.98 -0.75 4.62 5.33 1xsaA13 PHE 16 HB2 -0.32 0.08 0.05 -0.04 3.15 2.92 1xsaA13 PHE 16 HB3 0.17 -0.05 -0.26 -0.04 3.06 2.88 1xsaA13 PHE 16 HD2 0.05 0.04 -0.21 -0.04 7.28 7.11 1xsaA13 PHE 16 HE2 0.06 -0.10 -0.09 -0.04 7.38 7.20 1xsaA13 PHE 16 HZ 0.08 -0.04 -0.11 -0.04 7.32 7.21 1xsaA13 ARG 17 H 0.39 0.50 0.30 -0.55 8.46 9.10 1xsaA13 ARG 17 HA -0.18 0.04 1.06 -0.75 4.34 4.51 1xsaA13 ARG 17 HB2 -1.04 -0.02 -0.05 -0.04 1.90 0.76 1xsaA13 ARG 17 HB3 -0.54 -0.02 0.11 -0.04 1.80 1.31 1xsaA13 ARG 17 HG2 -0.28 0.07 -0.39 -0.04 1.67 1.04 1xsaA13 ARG 17 HG3 -0.40 0.08 0.01 -0.04 1.67 1.32 1xsaA13 ARG 17 HD2 -1.27 -0.06 0.01 -0.04 3.22 1.86 1xsaA13 ARG 17 HD3 -1.29 0.05 0.02 -0.04 3.22 1.96 1xsaA13 ARG 18 H 0.06 0.11 0.15 -0.55 8.46 8.23 1xsaA13 ARG 18 HA 0.12 0.31 0.87 -0.75 4.34 4.88 1xsaA13 ARG 18 HB2 0.12 0.10 -0.07 -0.04 1.90 2.01 1xsaA13 ARG 18 HB3 0.30 -0.09 -0.03 -0.04 1.80 1.94 1xsaA13 ARG 18 HG2 0.11 -0.10 0.12 -0.04 1.67 1.76 1xsaA13 ARG 18 HG3 0.09 0.09 -0.12 -0.04 1.67 1.69 1xsaA13 ARG 18 HD2 0.21 -0.04 -0.06 -0.04 3.22 3.29 1xsaA13 ARG 18 HD3 0.15 -0.06 -0.05 -0.04 3.22 3.22 1xsaA13 CYS 19 H 0.07 0.67 0.34 -0.55 8.50 9.03 1xsaA13 CYS 19 HA 0.13 0.12 0.70 -0.75 4.58 4.78 1xsaA13 CYS 19 HB2 0.05 -0.04 0.01 -0.04 2.97 2.95 1xsaA13 CYS 19 HB3 0.11 -0.08 0.14 -0.04 2.97 3.10 1xsaA13 LEU 20 H -0.01 0.09 0.15 -0.55 8.37 8.06 1xsaA13 LEU 20 HA 0.01 0.09 0.40 -0.75 4.35 4.09 1xsaA13 LEU 20 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.58 1xsaA13 LEU 20 HB3 -0.03 0.01 0.12 -0.04 1.64 1.70 1xsaA13 LEU 20 HG -0.06 0.01 0.06 -0.04 1.64 1.61 1xsaA13 LEU 20 HD13 -0.09 0.01 0.13 -0.04 0.93 0.93 1xsaA13 LEU 20 HD23 -0.03 0.01 0.09 -0.04 0.89 0.92 1xsaA13 ILE 21 H 0.00 0.09 -0.14 -0.55 8.25 7.65 1xsaA13 ILE 21 HA 0.01 0.17 0.45 -0.75 4.18 4.05 1xsaA13 ILE 21 HB -0.01 -0.08 -0.44 -0.04 1.89 1.32 1xsaA13 ILE 21 HG12 -0.01 -0.05 0.07 -0.04 1.49 1.46 1xsaA13 ILE 21 HG13 -0.00 0.03 0.22 -0.04 1.21 1.42 1xsaA13 ILE 21 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1xsaA13 ILE 21 HD13 -0.00 0.03 0.04 -0.04 0.88 0.91 1xsaA13 PRO 22 HA 0.00 -0.11 0.25 -0.51 4.44 4.06 1xsaA13 PRO 22 HB2 -0.01 0.15 -0.03 -0.04 2.28 2.34 1xsaA13 PRO 22 HB3 -0.01 -0.11 0.08 -0.04 2.02 1.94 1xsaA13 PRO 22 HG2 -0.01 0.10 0.09 -0.04 2.03 2.17 1xsaA13 PRO 22 HG3 -0.01 -0.03 0.12 -0.04 2.03 2.06 1xsaA13 PRO 22 HD2 -0.01 0.16 0.20 -0.04 3.68 3.99 1xsaA13 PRO 22 HD3 -0.00 0.25 0.23 -0.04 3.65 4.08 1xsaA13 LYS 23 H 0.00 -0.10 -0.00 -0.55 8.42 7.77 1xsaA13 LYS 23 HA -0.00 0.31 0.81 -0.75 4.32 4.69 1xsaA13 LYS 23 HB2 0.01 -0.22 0.24 -0.04 1.87 1.85 1xsaA13 LYS 23 HB3 0.00 0.07 0.13 -0.04 1.79 1.96 1xsaA13 LYS 23 HG2 -0.01 0.10 -0.09 -0.04 1.46 1.42 1xsaA13 LYS 23 HG3 0.01 0.08 -0.11 -0.04 1.46 1.39 1xsaA13 LYS 23 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1xsaA13 LYS 23 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1xsaA13 LYS 23 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1xsaA13 LYS 23 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1xsaA13 VAL 24 H 0.00 0.03 0.20 -0.55 8.24 7.92 1xsaA13 VAL 24 HA -0.00 0.28 0.78 -0.75 4.13 4.43 1xsaA13 VAL 24 HB -0.00 0.07 0.06 -0.04 2.12 2.21 1xsaA13 VAL 24 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.91 1xsaA13 VAL 24 HG23 0.00 -0.09 0.08 -0.04 0.95 0.91 1xsaA13 ASP 25 H 0.00 -0.40 0.24 -0.55 8.40 7.69 1xsaA13 ASP 25 HA -0.01 0.13 0.36 -0.75 4.63 4.35 1xsaA13 ASP 25 HB2 -0.00 0.28 -0.06 -0.04 2.71 2.88 1xsaA13 ASP 25 HB3 -0.00 -0.02 -0.12 -0.04 2.70 2.52 1xsaA13 ASN 26 H 0.01 -0.37 0.24 -0.55 8.53 7.87 1xsaA13 ASN 26 HA 0.01 0.11 0.59 -0.75 4.76 4.73 1xsaA13 ASN 26 HB2 0.02 -0.09 0.10 -0.04 2.88 2.87 1xsaA13 ASN 26 HB3 0.03 0.17 0.13 -0.04 2.79 3.08 1xsaA13 ASN 26 HD21 0.03 0.05 0.06 -0.04 7.03 7.13 1xsaA13 ASN 26 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1xsaA13 ASN 27 H -0.00 -0.18 -0.41 -0.55 8.53 7.39 1xsaA13 ASN 27 HA -0.01 -0.04 0.32 -0.75 4.76 4.28 1xsaA13 ASN 27 HB2 -0.02 0.33 -0.06 -0.04 2.88 3.09 1xsaA13 ASN 27 HB3 -0.05 -0.04 0.10 -0.04 2.79 2.75 1xsaA13 ASN 27 HD21 -0.04 0.01 0.00 -0.04 7.03 6.96 1xsaA13 ASN 27 HD22 -0.08 -0.05 0.03 -0.04 7.74 7.60 1xsaA13 ALA 28 H -0.00 0.14 0.04 -0.55 8.40 8.03 1xsaA13 ALA 28 HA 0.04 0.07 0.24 -0.75 4.34 3.93 1xsaA13 ALA 28 HB3 0.02 0.08 -0.14 -0.04 1.41 1.33 1xsaA13 ILE 29 H 0.01 -0.06 -0.27 -0.55 8.25 7.38 1xsaA13 ILE 29 HA 0.09 0.32 0.86 -0.75 4.18 4.69 1xsaA13 ILE 29 HB 0.18 -0.09 0.04 -0.04 1.89 1.97 1xsaA13 ILE 29 HG12 0.07 -0.03 -0.31 -0.04 1.49 1.17 1xsaA13 ILE 29 HG13 0.03 0.03 -0.09 -0.04 1.21 1.13 1xsaA13 ILE 29 HG23 -0.24 -0.00 -0.22 -0.04 0.93 0.43 1xsaA13 ILE 29 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 1xsaA13 GLU 30 H 0.07 0.37 0.25 -0.55 8.60 8.75 1xsaA13 GLU 30 HA -0.06 0.06 0.87 -0.75 4.29 4.40 1xsaA13 GLU 30 HB2 0.22 -0.06 -0.04 -0.04 2.09 2.17 1xsaA13 GLU 30 HB3 0.20 -0.03 -0.23 -0.04 1.99 1.88 1xsaA13 GLU 30 HG2 0.05 0.01 -0.32 -0.04 2.34 2.04 1xsaA13 GLU 30 HG3 0.04 0.05 -0.61 -0.04 2.34 1.78 1xsaA13 PHE 31 H 0.10 1.03 0.43 -0.55 8.34 9.35 1xsaA13 PHE 31 HA 0.14 0.27 1.11 -0.75 4.62 5.38 1xsaA13 PHE 31 HB2 -0.02 -0.06 0.01 -0.04 3.15 3.04 1xsaA13 PHE 31 HB3 -0.05 0.04 -0.06 -0.04 3.06 2.95 1xsaA13 PHE 31 HD2 0.04 0.09 -0.23 -0.04 7.28 7.13 1xsaA13 PHE 31 HE2 -0.08 -0.05 -0.13 -0.04 7.38 7.07 1xsaA13 PHE 31 HZ -1.05 0.11 -0.02 -0.04 7.32 6.32 1xsaA13 LEU 32 H -0.06 0.73 0.28 -0.55 8.37 8.77 1xsaA13 LEU 32 HA -0.63 0.39 1.02 -0.75 4.35 4.37 1xsaA13 LEU 32 HB2 -3.18 -0.03 -0.09 -0.04 1.64 -1.70 1xsaA13 LEU 32 HB3 -0.82 -0.03 0.10 -0.04 1.64 0.84 1xsaA13 LEU 32 HG -0.39 0.00 -0.34 -0.04 1.64 0.87 1xsaA13 LEU 32 HD13 -0.64 0.04 -0.17 -0.04 0.93 0.11 1xsaA13 LEU 32 HD23 -0.37 -0.01 -0.10 -0.04 0.89 0.37 1xsaA13 LEU 33 H -0.17 0.35 0.25 -0.55 8.37 8.27 1xsaA13 LEU 33 HA 0.03 0.14 0.68 -0.75 4.35 4.45 1xsaA13 LEU 33 HB2 -0.07 -0.01 -0.05 -0.04 1.64 1.46 1xsaA13 LEU 33 HB3 0.38 -0.03 -0.18 -0.04 1.64 1.77 1xsaA13 LEU 33 HG -0.02 -0.03 -0.43 -0.04 1.64 1.12 1xsaA13 LEU 33 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.70 1xsaA13 LEU 33 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.66 1xsaA13 LEU 34 H 0.22 0.63 0.14 -0.55 8.37 8.81 1xsaA13 LEU 34 HA 0.27 0.33 1.14 -0.75 4.35 5.33 1xsaA13 LEU 34 HB2 -0.16 0.07 0.12 -0.04 1.64 1.63 1xsaA13 LEU 34 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.55 1xsaA13 LEU 34 HG -0.12 -0.08 -0.19 -0.04 1.64 1.21 1xsaA13 LEU 34 HD13 -0.45 -0.02 -0.19 -0.04 0.93 0.22 1xsaA13 LEU 34 HD23 0.07 0.08 -0.17 -0.04 0.89 0.83 1xsaA13 GLN 35 H -0.48 0.54 0.13 -0.55 8.47 8.12 1xsaA13 GLN 35 HA -0.84 0.48 0.91 -0.75 4.36 4.16 1xsaA13 GLN 35 HB2 -3.59 -0.06 -0.11 -0.04 2.15 -1.66 1xsaA13 GLN 35 HB3 -0.93 -0.06 0.06 -0.04 2.02 1.05 1xsaA13 GLN 35 HG2 -0.77 0.02 -0.40 -0.04 2.40 1.21 1xsaA13 GLN 35 HG3 -2.30 -0.03 -0.47 -0.04 2.39 -0.45 1xsaA13 GLN 35 HE21 0.11 -0.06 -0.06 -0.04 6.97 6.92 1xsaA13 GLN 35 HE22 -0.14 0.27 -0.11 -0.04 7.69 7.66 1xsaA13 ALA 36 H -0.38 0.40 0.15 -0.55 8.40 8.02 1xsaA13 ALA 36 HA -0.35 -0.05 0.56 -0.75 4.34 3.74 1xsaA13 ALA 36 HB3 -0.53 0.06 0.13 -0.04 1.41 1.02 1xsaA13 SER 37 H -0.26 0.15 0.30 -0.55 8.46 8.11 1xsaA13 SER 37 HA -0.49 0.18 0.65 -0.75 4.49 4.09 1xsaA13 SER 37 HB2 -0.21 0.03 0.07 -0.04 3.95 3.80 1xsaA13 SER 37 HB3 -0.16 -0.01 0.07 -0.04 3.93 3.79 1xsaA13 ASP 38 H -0.21 0.09 -0.01 -0.55 8.40 7.73 1xsaA13 ASP 38 HA -0.06 0.16 0.80 -0.75 4.63 4.77 1xsaA13 ASP 38 HB2 -0.05 -0.01 0.04 -0.04 2.71 2.65 1xsaA13 ASP 38 HB3 -0.07 0.03 0.18 -0.04 2.70 2.79 1xsaA13 GLY 39 H 0.03 0.28 0.04 -0.55 8.43 8.24 1xsaA13 GLY 39 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 1xsaA13 GLY 39 HA3 0.04 0.12 0.87 -0.51 4.01 4.52 1xsaA13 ILE 40 H 0.09 0.09 0.02 -0.55 8.25 7.90 1xsaA13 ILE 40 HA -0.05 0.23 0.81 -0.75 4.18 4.41 1xsaA13 ILE 40 HB 0.05 0.05 -0.04 -0.04 1.89 1.91 1xsaA13 ILE 40 HG12 0.13 0.03 -0.09 -0.04 1.49 1.52 1xsaA13 ILE 40 HG13 0.10 -0.06 -0.23 -0.04 1.21 0.99 1xsaA13 ILE 40 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.89 1xsaA13 ILE 40 HD13 0.29 0.03 -0.06 -0.04 0.88 1.10 1xsaA13 HIS 41 H 0.12 -0.07 -0.13 -0.55 8.41 7.78 1xsaA13 HIS 41 HA -0.29 0.42 0.29 -0.75 4.63 4.28 1xsaA13 HIS 41 HB2 -0.07 0.17 0.39 -0.04 3.26 3.71 1xsaA13 HIS 41 HB3 -0.16 -0.04 0.07 -0.04 3.20 3.03 1xsaA13 HIS 41 HD2 -0.05 -0.04 -0.05 -0.04 6.97 6.78 1xsaA13 HIS 41 HE1 -0.05 -0.00 -0.11 -0.04 7.75 7.55 1xsaA13 HIS 42 H -0.54 0.01 0.07 -0.55 8.41 7.41 1xsaA13 HIS 42 HA 0.05 0.24 0.82 -0.75 4.63 4.99 1xsaA13 HIS 42 HB2 0.25 0.10 0.04 -0.04 3.26 3.61 1xsaA13 HIS 42 HB3 0.11 -0.04 -0.09 -0.04 3.20 3.13 1xsaA13 HIS 42 HD2 0.10 0.08 -0.67 -0.04 6.97 6.45 1xsaA13 HIS 42 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 1xsaA13 TRP 43 H 0.41 0.25 0.16 -0.55 7.97 8.24 1xsaA13 TRP 43 HA 0.15 0.28 0.71 -0.75 4.62 5.01 1xsaA13 TRP 43 HB2 0.07 0.33 -0.01 -0.04 3.23 3.58 1xsaA13 TRP 43 HB3 0.07 -0.10 -0.27 -0.04 3.23 2.89 1xsaA13 TRP 43 HD1 0.03 0.09 -0.03 -0.04 7.22 7.27 1xsaA13 TRP 43 HE1 0.02 0.01 -0.11 -0.04 10.20 10.07 1xsaA13 TRP 43 HE3 0.02 -0.07 -0.67 -0.04 7.59 6.83 1xsaA13 TRP 43 HZ2 -0.01 0.01 -0.13 -0.04 7.44 7.26 1xsaA13 TRP 43 HZ3 -0.02 0.30 -0.25 -0.04 7.13 7.12 1xsaA13 TRP 43 HH2 -0.05 -0.03 -0.30 -0.04 7.19 6.76 1xsaA13 THR 44 H 0.39 0.55 0.32 -0.55 8.28 8.99 1xsaA13 THR 44 HA 0.21 0.03 0.50 -0.75 4.39 4.38 1xsaA13 THR 44 HB 0.07 0.10 -0.12 -0.04 4.32 4.33 1xsaA13 THR 44 HG23 0.31 0.03 -0.09 -0.04 1.22 1.43 1xsaA13 PRO 45 HA -0.07 0.17 0.61 -0.51 4.44 4.65 1xsaA13 PRO 45 HB2 -0.24 0.08 -0.05 -0.04 2.28 2.04 1xsaA13 PRO 45 HB3 -0.16 0.12 0.19 -0.04 2.02 2.13 1xsaA13 PRO 45 HG2 -0.62 -0.02 -0.09 -0.04 2.03 1.26 1xsaA13 PRO 45 HG3 -0.28 0.02 0.00 -0.04 2.03 1.72 1xsaA13 PRO 45 HD2 -0.01 0.09 0.14 -0.04 3.68 3.86 1xsaA13 PRO 45 HD3 0.01 0.11 0.14 -0.04 3.65 3.87 1xsaA13 PRO 46 HA -0.18 0.07 0.29 -0.51 4.44 4.10 1xsaA13 PRO 46 HB2 -0.06 -0.10 0.21 -0.04 2.28 2.30 1xsaA13 PRO 46 HB3 -0.10 0.09 0.02 -0.04 2.02 1.98 1xsaA13 PRO 46 HG2 -0.11 0.01 0.13 -0.04 2.03 2.02 1xsaA13 PRO 46 HG3 -0.16 0.09 0.00 -0.04 2.03 1.92 1xsaA13 PRO 46 HD2 -0.12 0.12 0.30 -0.04 3.68 3.94 1xsaA13 PRO 46 HD3 -0.13 0.22 0.25 -0.04 3.65 3.95 1xsaA13 LYS 47 H 0.01 0.31 0.31 -0.55 8.42 8.49 1xsaA13 LYS 47 HA 0.10 0.17 0.99 -0.75 4.32 4.82 1xsaA13 LYS 47 HB2 0.25 -0.05 -0.31 -0.04 1.87 1.72 1xsaA13 LYS 47 HB3 0.15 -0.04 -0.32 -0.04 1.79 1.55 1xsaA13 LYS 47 HG2 0.13 0.13 0.07 -0.04 1.46 1.75 1xsaA13 LYS 47 HG3 0.17 -0.03 -0.29 -0.04 1.46 1.27 1xsaA13 LYS 47 HD2 0.36 -0.06 -0.22 -0.04 1.69 1.73 1xsaA13 LYS 47 HD3 0.29 -0.00 -0.14 -0.04 1.68 1.79 1xsaA13 LYS 47 HE2 0.24 -0.01 -0.16 -0.04 2.99 3.03 1xsaA13 LYS 47 HE3 0.06 -0.05 -0.14 -0.04 2.99 2.82 1xsaA13 GLY 48 H 0.10 0.51 0.28 -0.55 8.43 8.77 1xsaA13 GLY 48 HA2 0.11 0.17 0.88 -0.51 4.01 4.65 1xsaA13 GLY 48 HA3 0.07 0.03 0.33 -0.51 4.01 3.93 1xsaA13 HIS 49 H 0.16 0.11 0.13 -0.55 8.41 8.26 1xsaA13 HIS 49 HA 0.03 0.02 0.42 -0.75 4.63 4.35 1xsaA13 HIS 49 HB2 0.01 -0.02 0.05 -0.04 3.26 3.27 1xsaA13 HIS 49 HB3 0.02 0.01 0.05 -0.04 3.20 3.23 1xsaA13 HIS 49 HD2 0.01 -0.07 -0.21 -0.04 6.97 6.66 1xsaA13 HIS 49 HE1 -0.00 -0.10 0.21 -0.04 7.75 7.81 1xsaA13 VAL 50 H -0.84 0.27 0.28 -0.55 8.24 7.40 1xsaA13 VAL 50 HA -0.23 0.06 0.82 -0.75 4.13 4.03 1xsaA13 VAL 50 HB -0.14 0.21 0.20 -0.04 2.12 2.35 1xsaA13 VAL 50 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.69 1xsaA13 VAL 50 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.68 1xsaA13 GLU 51 H -0.15 0.07 0.19 -0.55 8.60 8.16 1xsaA13 GLU 51 HA -0.05 0.39 0.70 -0.75 4.29 4.58 1xsaA13 GLU 51 HB2 -0.04 -0.02 0.12 -0.04 2.09 2.11 1xsaA13 GLU 51 HB3 -0.01 -0.13 0.04 -0.04 1.99 1.84 1xsaA13 GLU 51 HG2 0.06 0.16 0.01 -0.04 2.34 2.53 1xsaA13 GLU 51 HG3 0.05 0.02 -0.13 -0.04 2.34 2.24 1xsaA13 PRO 52 HA -0.01 0.10 0.35 -0.51 4.44 4.38 1xsaA13 PRO 52 HB2 0.01 0.07 0.09 -0.04 2.28 2.40 1xsaA13 PRO 52 HB3 0.01 -0.09 0.17 -0.04 2.02 2.07 1xsaA13 PRO 52 HG2 0.01 0.07 0.00 -0.04 2.03 2.07 1xsaA13 PRO 52 HG3 0.02 -0.04 0.09 -0.04 2.03 2.06 1xsaA13 PRO 52 HD2 0.02 0.13 0.12 -0.04 3.68 3.91 1xsaA13 PRO 52 HD3 0.04 0.22 -0.34 -0.04 3.65 3.53 1xsaA13 GLY 53 H -0.02 -0.10 -1.00 -0.55 8.43 6.77 1xsaA13 GLY 53 HA2 -0.01 0.21 0.87 -0.51 4.01 4.57 1xsaA13 GLY 53 HA3 -0.01 -0.02 0.20 -0.51 4.01 3.67 1xsaA13 GLU 54 H -0.03 0.08 0.02 -0.55 8.60 8.12 1xsaA13 GLU 54 HA -0.03 0.13 0.81 -0.75 4.29 4.45 1xsaA13 GLU 54 HB2 -0.03 0.05 -0.07 -0.04 2.09 1.99 1xsaA13 GLU 54 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1xsaA13 GLU 54 HG2 -0.04 -0.11 0.12 -0.04 2.34 2.27 1xsaA13 GLU 54 HG3 -0.07 -0.00 0.25 -0.04 2.34 2.47 1xsaA13 ASP 55 H -0.04 0.03 0.09 -0.55 8.40 7.94 1xsaA13 ASP 55 HA -0.02 0.28 0.57 -0.75 4.63 4.70 1xsaA13 ASP 55 HB2 -0.04 0.13 0.10 -0.04 2.71 2.86 1xsaA13 ASP 55 HB3 -0.06 -0.32 0.05 -0.04 2.70 2.34 1xsaA13 ASP 56 H 0.02 0.19 0.12 -0.55 8.40 8.18 1xsaA13 ASP 56 HA 0.09 0.20 0.35 -0.75 4.63 4.51 1xsaA13 ASP 56 HB2 0.17 -0.10 0.16 -0.04 2.71 2.90 1xsaA13 ASP 56 HB3 0.33 0.07 -0.03 -0.04 2.70 3.03 1xsaA13 LEU 57 H -0.09 0.13 -0.01 -0.55 8.37 7.85 1xsaA13 LEU 57 HA -0.57 0.16 0.45 -0.75 4.35 3.64 1xsaA13 LEU 57 HB2 -1.55 0.08 0.05 -0.04 1.64 0.17 1xsaA13 LEU 57 HB3 -0.49 -0.03 0.07 -0.04 1.64 1.16 1xsaA13 LEU 57 HG -0.46 -0.05 -0.34 -0.04 1.64 0.74 1xsaA13 LEU 57 HD13 -1.40 0.02 -0.03 -0.04 0.93 -0.52 1xsaA13 LEU 57 HD23 -0.53 0.02 -0.05 -0.04 0.89 0.29 1xsaA13 GLU 58 H -0.14 0.03 -0.27 -0.55 8.60 7.67 1xsaA13 GLU 58 HA -0.11 0.07 0.33 -0.75 4.29 3.83 1xsaA13 GLU 58 HB2 -0.06 -0.21 0.13 -0.04 2.09 1.92 1xsaA13 GLU 58 HB3 -0.05 0.11 0.07 -0.04 1.99 2.07 1xsaA13 GLU 58 HG2 -0.11 -0.08 0.05 -0.04 2.34 2.16 1xsaA13 GLU 58 HG3 -0.06 0.09 0.06 -0.04 2.34 2.39 1xsaA13 THR 59 H -0.02 0.39 -0.72 -0.55 8.28 7.37 1xsaA13 THR 59 HA -0.01 -0.03 0.41 -0.75 4.39 4.01 1xsaA13 THR 59 HB 0.03 0.22 0.23 -0.04 4.32 4.77 1xsaA13 THR 59 HG23 0.04 -0.03 -0.15 -0.04 1.22 1.04 1xsaA13 ALA 60 H 0.06 0.28 -0.25 -0.55 8.40 7.95 1xsaA13 ALA 60 HA 0.13 0.30 0.35 -0.75 4.34 4.36 1xsaA13 ALA 60 HB3 0.26 -0.02 -0.16 -0.04 1.41 1.45 1xsaA13 LEU 61 H -0.05 0.76 -0.09 -0.55 8.37 8.45 1xsaA13 LEU 61 HA -0.03 0.02 0.37 -0.75 4.35 3.96 1xsaA13 LEU 61 HB2 -0.07 0.05 0.13 -0.04 1.64 1.70 1xsaA13 LEU 61 HB3 -0.06 -0.09 0.04 -0.04 1.64 1.50 1xsaA13 LEU 61 HG -0.14 0.06 -0.05 -0.04 1.64 1.46 1xsaA13 LEU 61 HD13 -0.16 -0.03 -0.11 -0.04 0.93 0.59 1xsaA13 LEU 61 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.73 1xsaA13 ARG 62 H -0.02 0.61 -0.37 -0.55 8.46 8.13 1xsaA13 ARG 62 HA -0.02 -0.04 0.42 -0.75 4.34 3.95 1xsaA13 ARG 62 HB2 -0.02 -0.02 0.12 -0.04 1.90 1.94 1xsaA13 ARG 62 HB3 -0.00 0.20 0.28 -0.04 1.80 2.24 1xsaA13 ARG 62 HG2 -0.00 -0.01 -0.23 -0.04 1.67 1.39 1xsaA13 ARG 62 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1xsaA13 ARG 62 HD2 -0.01 -0.08 -0.01 -0.04 3.22 3.08 1xsaA13 ARG 62 HD3 -0.01 0.08 0.02 -0.04 3.22 3.27 1xsaA13 ALA 63 H 0.02 0.75 -0.01 -0.55 8.40 8.60 1xsaA13 ALA 63 HA 0.01 -0.02 0.47 -0.75 4.34 4.04 1xsaA13 ALA 63 HB3 0.04 0.07 -0.14 -0.04 1.41 1.33 1xsaA13 THR 64 H 0.00 0.68 -0.18 -0.55 8.28 8.23 1xsaA13 THR 64 HA -0.04 -0.02 0.44 -0.75 4.39 4.02 1xsaA13 THR 64 HB -0.02 0.05 0.19 -0.04 4.32 4.50 1xsaA13 THR 64 HG23 -0.01 -0.05 -0.09 -0.04 1.22 1.03 1xsaA13 GLN 65 H -0.02 0.47 -0.16 -0.55 8.47 8.21 1xsaA13 GLN 65 HA -0.03 -0.02 0.21 -0.75 4.36 3.77 1xsaA13 GLN 65 HB2 -0.02 -0.09 -0.22 -0.04 2.15 1.78 1xsaA13 GLN 65 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1xsaA13 GLN 65 HG2 -0.02 0.24 0.12 -0.04 2.40 2.70 1xsaA13 GLN 65 HG3 -0.01 -0.02 -0.38 -0.04 2.39 1.94 1xsaA13 GLN 65 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 1xsaA13 GLN 65 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1xsaA13 GLU 66 H -0.02 0.40 -0.20 -0.55 8.60 8.24 1xsaA13 GLU 66 HA -0.01 0.06 0.57 -0.75 4.29 4.16 1xsaA13 GLU 66 HB2 -0.01 0.02 0.21 -0.04 2.09 2.27 1xsaA13 GLU 66 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 1xsaA13 GLU 66 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.24 1xsaA13 GLU 66 HG3 -0.01 0.08 0.07 -0.04 2.34 2.43 1xsaA13 GLU 67 H -0.03 0.57 0.20 -0.55 8.60 8.80 1xsaA13 GLU 67 HA 0.05 0.02 0.45 -0.75 4.29 4.05 1xsaA13 GLU 67 HB2 -0.12 0.09 0.06 -0.04 2.09 2.08 1xsaA13 GLU 67 HB3 -0.45 -0.03 0.01 -0.04 1.99 1.48 1xsaA13 GLU 67 HG2 0.17 0.00 -0.01 -0.04 2.34 2.46 1xsaA13 GLU 67 HG3 0.03 -0.07 0.04 -0.04 2.34 2.30 1xsaA13 ALA 68 H -0.08 0.25 -0.21 -0.55 8.40 7.81 1xsaA13 ALA 68 HA -0.15 0.14 0.73 -0.75 4.34 4.32 1xsaA13 ALA 68 HB3 -0.12 -0.03 0.02 -0.04 1.41 1.24 1xsaA13 GLY 69 H -0.06 -0.03 -0.24 -0.55 8.43 7.56 1xsaA13 GLY 69 HA2 -0.04 0.19 0.51 -0.51 4.01 4.17 1xsaA13 GLY 69 HA3 -0.07 -0.13 1.00 -0.51 4.01 4.30 1xsaA13 ILE 70 H -0.04 0.33 -0.00 -0.55 8.25 7.99 1xsaA13 ILE 70 HA -0.00 0.13 0.87 -0.75 4.18 4.42 1xsaA13 ILE 70 HB 0.00 -0.03 -0.08 -0.04 1.89 1.74 1xsaA13 ILE 70 HG12 0.06 0.04 -0.33 -0.04 1.49 1.22 1xsaA13 ILE 70 HG13 -0.02 0.02 -0.37 -0.04 1.21 0.79 1xsaA13 ILE 70 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1xsaA13 ILE 70 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.78 1xsaA13 GLU 71 H -0.01 0.15 0.13 -0.55 8.60 8.33 1xsaA13 GLU 71 HA -0.02 0.19 0.64 -0.75 4.29 4.34 1xsaA13 GLU 71 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.10 1xsaA13 GLU 71 HB3 -0.01 0.14 0.07 -0.04 1.99 2.15 1xsaA13 GLU 71 HG2 -0.01 0.08 0.12 -0.04 2.34 2.49 1xsaA13 GLU 71 HG3 -0.01 -0.33 -0.16 -0.04 2.34 1.80 1xsaA13 ALA 72 H -0.03 0.20 0.16 -0.55 8.40 8.18 1xsaA13 ALA 72 HA -0.03 0.11 0.38 -0.75 4.34 4.04 1xsaA13 ALA 72 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1xsaA13 GLY 73 H -0.02 0.00 -0.28 -0.55 8.43 7.59 1xsaA13 GLY 73 HA2 -0.02 0.09 0.36 -0.51 4.01 3.93 1xsaA13 GLY 73 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 1xsaA13 GLN 74 H -0.01 0.20 -0.46 -0.55 8.47 7.66 1xsaA13 GLN 74 HA -0.02 0.17 0.76 -0.75 4.36 4.52 1xsaA13 GLN 74 HB2 -0.01 -0.09 0.15 -0.04 2.15 2.15 1xsaA13 GLN 74 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.98 1xsaA13 GLN 74 HG2 -0.01 0.06 0.07 -0.04 2.40 2.47 1xsaA13 GLN 74 HG3 -0.00 0.04 -0.15 -0.04 2.39 2.24 1xsaA13 GLN 74 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.95 1xsaA13 GLN 74 HE22 0.00 -0.00 0.08 -0.04 7.69 7.73 1xsaA13 LEU 75 H -0.02 0.36 -0.42 -0.55 8.37 7.75 1xsaA13 LEU 75 HA -0.04 0.36 1.00 -0.75 4.35 4.91 1xsaA13 LEU 75 HB2 -0.03 -0.07 -0.01 -0.04 1.64 1.50 1xsaA13 LEU 75 HB3 -0.03 -0.11 -0.12 -0.04 1.64 1.34 1xsaA13 LEU 75 HG -0.01 -0.02 -0.42 -0.04 1.64 1.14 1xsaA13 LEU 75 HD13 -0.01 -0.02 -0.38 -0.04 0.93 0.48 1xsaA13 LEU 75 HD23 -0.00 0.00 -0.31 -0.04 0.89 0.54 1xsaA13 THR 76 H -0.05 0.26 0.29 -0.55 8.28 8.24 1xsaA13 THR 76 HA -0.01 0.21 0.94 -0.75 4.39 4.77 1xsaA13 THR 76 HB -0.01 0.01 0.16 -0.04 4.32 4.44 1xsaA13 THR 76 HG23 0.04 -0.01 -0.21 -0.04 1.22 0.99 1xsaA13 ILE 77 H -0.02 0.20 0.06 -0.55 8.25 7.94 1xsaA13 ILE 77 HA 0.04 0.24 0.63 -0.75 4.18 4.34 1xsaA13 ILE 77 HB -0.05 0.01 0.19 -0.04 1.89 1.99 1xsaA13 ILE 77 HG12 -0.06 -0.01 -0.04 -0.04 1.49 1.34 1xsaA13 ILE 77 HG13 -0.14 -0.02 0.01 -0.04 1.21 1.03 1xsaA13 ILE 77 HG23 -0.05 0.00 -0.02 -0.04 0.93 0.82 1xsaA13 ILE 77 HD13 -0.14 0.01 -0.08 -0.04 0.88 0.63 1xsaA13 ILE 78 H 0.09 0.40 0.27 -0.55 8.25 8.47 1xsaA13 ILE 78 HA 0.08 0.01 0.25 -0.75 4.18 3.77 1xsaA13 ILE 78 HB 0.14 -0.06 0.01 -0.04 1.89 1.94 1xsaA13 ILE 78 HG12 0.33 -0.01 -0.05 -0.04 1.49 1.72 1xsaA13 ILE 78 HG13 0.18 -0.01 -0.01 -0.04 1.21 1.33 1xsaA13 ILE 78 HG23 -0.08 0.02 -0.26 -0.04 0.93 0.57 1xsaA13 ILE 78 HD13 0.23 0.03 -0.06 -0.04 0.88 1.03 1xsaA13 GLU 79 H 0.10 0.14 -0.29 -0.55 8.60 8.00 1xsaA13 GLU 79 HA 0.26 -0.03 0.27 -0.75 4.29 4.04 1xsaA13 GLU 79 HB2 0.04 0.26 -0.46 -0.04 2.09 1.90 1xsaA13 GLU 79 HB3 0.03 -0.16 0.34 -0.04 1.99 2.17 1xsaA13 GLU 79 HG2 0.22 -0.02 -0.03 -0.04 2.34 2.47 1xsaA13 GLU 79 HG3 0.14 -0.05 -0.01 -0.04 2.34 2.38 1xsaA13 GLY 80 H -0.00 0.15 0.12 -0.55 8.43 8.15 1xsaA13 GLY 80 HA2 0.03 0.00 0.40 -0.51 4.01 3.93 1xsaA13 GLY 80 HA3 -0.84 0.10 0.34 -0.51 4.01 3.10 1xsaA13 PHE 81 H -0.14 1.24 0.20 -0.55 8.34 9.08 1xsaA13 PHE 81 HA -0.03 0.12 0.84 -0.75 4.62 4.80 1xsaA13 PHE 81 HB2 -0.02 0.02 0.01 -0.04 3.15 3.13 1xsaA13 PHE 81 HB3 -0.06 -0.03 0.16 -0.04 3.06 3.08 1xsaA13 PHE 81 HD2 -0.01 0.05 -0.19 -0.04 7.28 7.10 1xsaA13 PHE 81 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.22 1xsaA13 PHE 81 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.12 1xsaA13 LYS 82 H -0.56 0.24 0.01 -0.55 8.42 7.56 1xsaA13 LYS 82 HA -0.61 0.30 0.75 -0.75 4.32 4.00 1xsaA13 LYS 82 HB2 -0.03 0.01 -0.21 -0.04 1.87 1.59 1xsaA13 LYS 82 HB3 -0.08 -0.00 -0.00 -0.04 1.79 1.66 1xsaA13 LYS 82 HG2 -1.60 0.02 -0.11 -0.04 1.46 -0.27 1xsaA13 LYS 82 HG3 0.49 -0.06 -0.09 -0.04 1.46 1.75 1xsaA13 LYS 82 HD2 -0.12 0.00 -0.10 -0.04 1.69 1.43 1xsaA13 LYS 82 HD3 -0.39 0.01 -0.92 -0.04 1.68 0.35 1xsaA13 LYS 82 HE2 -0.09 -0.02 -0.17 -0.04 2.99 2.67 1xsaA13 LYS 82 HE3 0.32 -0.03 -0.10 -0.04 2.99 3.15 1xsaA13 ARG 83 H -0.47 0.31 0.22 -0.55 8.46 7.96 1xsaA13 ARG 83 HA -0.30 0.19 0.78 -0.75 4.34 4.26 1xsaA13 ARG 83 HB2 -0.28 -0.02 -0.07 -0.04 1.90 1.48 1xsaA13 ARG 83 HB3 -0.21 0.01 0.06 -0.04 1.80 1.62 1xsaA13 ARG 83 HG2 -0.83 -0.16 -0.63 -0.04 1.67 0.01 1xsaA13 ARG 83 HG3 -0.43 0.00 -0.09 -0.04 1.67 1.11 1xsaA13 ARG 83 HD2 -0.21 -0.09 0.17 -0.04 3.22 3.05 1xsaA13 ARG 83 HD3 -0.28 0.31 0.16 -0.04 3.22 3.37 1xsaA13 GLU 84 H -0.17 0.16 0.12 -0.55 8.60 8.16 1xsaA13 GLU 84 HA -0.21 0.11 0.71 -0.75 4.29 4.15 1xsaA13 GLU 84 HB2 -0.11 -0.02 0.19 -0.04 2.09 2.11 1xsaA13 GLU 84 HB3 -0.11 0.04 -0.02 -0.04 1.99 1.86 1xsaA13 GLU 84 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.22 1xsaA13 GLU 84 HG3 -0.13 -0.00 -0.14 -0.04 2.34 2.02 1xsaA13 LEU 85 H -0.28 0.46 0.65 -0.55 8.37 8.66 1xsaA13 LEU 85 HA -0.15 -0.05 0.49 -0.75 4.35 3.89 1xsaA13 LEU 85 HB2 -0.70 -0.04 -0.00 -0.04 1.64 0.85 1xsaA13 LEU 85 HB3 -0.61 -0.04 -0.07 -0.04 1.64 0.88 1xsaA13 LEU 85 HG -0.15 -0.04 -0.03 -0.04 1.64 1.38 1xsaA13 LEU 85 HD13 -0.09 0.00 -0.18 -0.04 0.93 0.62 1xsaA13 LEU 85 HD23 -0.42 -0.01 -0.23 -0.04 0.89 0.19 1xsaA13 ASN 86 H -0.06 0.11 0.22 -0.55 8.53 8.24 1xsaA13 ASN 86 HA -0.18 0.28 1.06 -0.75 4.76 5.16 1xsaA13 ASN 86 HB2 -0.06 -0.09 0.15 -0.04 2.88 2.83 1xsaA13 ASN 86 HB3 -0.10 0.15 0.03 -0.04 2.79 2.83 1xsaA13 ASN 86 HD21 -0.08 -0.07 -0.05 -0.04 7.03 6.79 1xsaA13 ASN 86 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.59 1xsaA13 TYR 87 H -0.51 0.52 0.15 -0.55 8.29 7.90 1xsaA13 TYR 87 HA -0.05 0.10 0.73 -0.75 4.56 4.58 1xsaA13 TYR 87 HB2 -0.09 -0.13 0.11 -0.04 3.06 2.90 1xsaA13 TYR 87 HB3 -0.13 -0.03 -0.19 -0.04 2.98 2.58 1xsaA13 TYR 87 HD2 -0.21 -0.17 -0.34 -0.04 7.15 6.39 1xsaA13 TYR 87 HE2 -0.20 -0.01 -0.19 -0.04 6.85 6.41 1xsaA13 VAL 88 H 0.12 0.11 0.11 -0.55 8.24 8.03 1xsaA13 VAL 88 HA -0.10 0.35 0.26 -0.75 4.13 3.88 1xsaA13 VAL 88 HB -0.01 -0.07 -0.03 -0.04 2.12 1.97 1xsaA13 VAL 88 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 1xsaA13 VAL 88 HG23 0.06 0.00 -0.11 -0.04 0.95 0.86 1xsaA13 ALA 89 H 0.30 -0.02 -0.05 -0.55 8.40 8.09 1xsaA13 ALA 89 HA 0.18 0.06 0.35 -0.75 4.34 4.18 1xsaA13 ALA 89 HB3 0.10 0.04 -0.07 -0.04 1.41 1.45 1xsaA13 ARG 90 H 0.07 0.08 0.08 -0.55 8.46 8.14 1xsaA13 ARG 90 HA 0.05 0.14 0.80 -0.75 4.34 4.57 1xsaA13 ARG 90 HB2 0.04 -0.00 0.15 -0.04 1.90 2.05 1xsaA13 ARG 90 HB3 0.04 0.02 0.17 -0.04 1.80 1.98 1xsaA13 ARG 90 HG2 0.07 0.05 -0.06 -0.04 1.67 1.69 1xsaA13 ARG 90 HG3 0.07 -0.09 -0.09 -0.04 1.67 1.53 1xsaA13 ARG 90 HD2 0.11 -0.05 -0.03 -0.04 3.22 3.21 1xsaA13 ARG 90 HD3 0.07 0.01 0.01 -0.04 3.22 3.27 1xsaA13 ASN 91 H 0.04 0.19 -0.50 -0.55 8.53 7.71 1xsaA13 ASN 91 HA 0.00 -0.09 0.28 -0.75 4.76 4.20 1xsaA13 ASN 91 HB2 0.00 0.24 0.16 -0.04 2.88 3.24 1xsaA13 ASN 91 HB3 -0.00 -0.06 0.20 -0.04 2.79 2.89 1xsaA13 ASN 91 HD21 0.01 -0.03 0.01 -0.04 7.03 6.99 1xsaA13 ASN 91 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 1xsaA13 LYS 92 H -0.03 0.53 -0.06 -0.55 8.42 8.31 1xsaA13 LYS 92 HA -0.07 0.22 0.92 -0.75 4.32 4.63 1xsaA13 LYS 92 HB2 -0.06 -0.09 -0.04 -0.04 1.87 1.64 1xsaA13 LYS 92 HB3 -0.13 -0.04 0.10 -0.04 1.79 1.68 1xsaA13 LYS 92 HG2 -0.04 0.23 -0.25 -0.04 1.46 1.36 1xsaA13 LYS 92 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.26 1xsaA13 LYS 92 HD2 -0.07 -0.06 -0.01 -0.04 1.69 1.51 1xsaA13 LYS 92 HD3 -0.07 0.02 0.05 -0.04 1.68 1.63 1xsaA13 LYS 92 HE2 -0.06 -0.06 0.04 -0.04 2.99 2.87 1xsaA13 LYS 92 HE3 -0.04 0.06 0.03 -0.04 2.99 3.00 1xsaA13 PRO 93 HA -0.14 -0.01 0.12 -0.51 4.44 3.91 1xsaA13 PRO 93 HB2 -0.07 0.04 -0.09 -0.04 2.28 2.11 1xsaA13 PRO 93 HB3 -0.07 -0.03 0.02 -0.04 2.02 1.91 1xsaA13 PRO 93 HG2 -0.05 0.05 -0.01 -0.04 2.03 1.98 1xsaA13 PRO 93 HG3 -0.04 -0.03 -0.04 -0.04 2.03 1.87 1xsaA13 PRO 93 HD2 -0.06 0.15 0.09 -0.04 3.68 3.81 1xsaA13 PRO 93 HD3 -0.05 0.12 -0.52 -0.04 3.65 3.15 1xsaA13 LYS 94 H -0.16 -0.12 -1.07 -0.55 8.42 6.51 1xsaA13 LYS 94 HA -0.11 0.01 0.35 -0.75 4.32 3.81 1xsaA13 LYS 94 HB2 -0.10 0.08 -0.09 -0.04 1.87 1.72 1xsaA13 LYS 94 HB3 -0.13 -0.07 -0.05 -0.04 1.79 1.50 1xsaA13 LYS 94 HG2 -0.36 0.29 -0.04 -0.04 1.46 1.31 1xsaA13 LYS 94 HG3 -0.30 -0.02 -0.43 -0.04 1.46 0.67 1xsaA13 LYS 94 HD2 -0.08 -0.07 -0.19 -0.04 1.69 1.31 1xsaA13 LYS 94 HD3 -0.12 -0.02 -0.09 -0.04 1.68 1.40 1xsaA13 LYS 94 HE2 -0.34 0.01 -0.15 -0.04 2.99 2.48 1xsaA13 LYS 94 HE3 -0.04 -0.04 -0.21 -0.04 2.99 2.67 1xsaA13 THR 95 H -0.08 0.58 0.47 -0.55 8.28 8.71 1xsaA13 THR 95 HA -0.15 0.18 0.86 -0.75 4.39 4.52 1xsaA13 THR 95 HB -0.05 -0.04 0.17 -0.04 4.32 4.36 1xsaA13 THR 95 HG23 -0.07 -0.04 -0.17 -0.04 1.22 0.90 1xsaA13 VAL 96 H -0.15 0.69 0.30 -0.55 8.24 8.53 1xsaA13 VAL 96 HA -0.03 0.20 0.85 -0.75 4.13 4.39 1xsaA13 VAL 96 HB -0.16 0.10 -0.02 -0.04 2.12 2.01 1xsaA13 VAL 96 HG13 -0.11 -0.04 -0.35 -0.04 0.97 0.43 1xsaA13 VAL 96 HG23 -0.06 0.04 -0.35 -0.04 0.95 0.54 1xsaA13 ILE 97 H 0.01 0.48 0.35 -0.55 8.25 8.53 1xsaA13 ILE 97 HA -0.30 0.23 1.24 -0.75 4.18 4.60 1xsaA13 ILE 97 HB -0.18 -0.09 0.12 -0.04 1.89 1.70 1xsaA13 ILE 97 HG12 -0.13 -0.03 -0.28 -0.04 1.49 1.02 1xsaA13 ILE 97 HG13 0.01 0.31 0.02 -0.04 1.21 1.51 1xsaA13 ILE 97 HG23 -0.89 -0.02 -0.15 -0.04 0.93 -0.18 1xsaA13 ILE 97 HD13 0.07 -0.03 -0.12 -0.04 0.88 0.75 1xsaA13 TYR 98 H -0.26 0.38 0.31 -0.55 8.29 8.17 1xsaA13 TYR 98 HA 0.01 0.30 0.92 -0.75 4.56 5.04 1xsaA13 TYR 98 HB2 -0.01 -0.04 0.09 -0.04 3.06 3.05 1xsaA13 TYR 98 HB3 0.01 0.04 -0.11 -0.04 2.98 2.88 1xsaA13 TYR 98 HD2 -0.01 0.13 -0.26 -0.04 7.15 6.97 1xsaA13 TYR 98 HE2 -0.02 -0.02 -0.20 -0.04 6.85 6.57 1xsaA13 TRP 99 H 0.36 0.38 0.39 -0.55 7.97 8.55 1xsaA13 TRP 99 HA 0.15 0.40 1.04 -0.75 4.62 5.45 1xsaA13 TRP 99 HB2 0.06 0.01 0.09 -0.04 3.23 3.34 1xsaA13 TRP 99 HB3 0.05 0.04 0.04 -0.04 3.23 3.32 1xsaA13 TRP 99 HD1 0.02 -0.00 0.03 -0.04 7.22 7.22 1xsaA13 TRP 99 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 1xsaA13 TRP 99 HE3 0.07 0.22 -0.06 -0.04 7.59 7.77 1xsaA13 TRP 99 HZ2 -0.00 0.02 -0.09 -0.04 7.44 7.33 1xsaA13 TRP 99 HZ3 0.04 0.07 -0.17 -0.04 7.13 7.04 1xsaA13 TRP 99 HH2 0.01 -0.07 -0.23 -0.04 7.19 6.86 1xsaA13 LEU 100 H 0.31 0.19 0.28 -0.55 8.37 8.61 1xsaA13 LEU 100 HA 0.27 0.23 0.82 -0.75 4.35 4.91 1xsaA13 LEU 100 HB2 0.10 -0.03 0.24 -0.04 1.64 1.91 1xsaA13 LEU 100 HB3 0.32 0.04 0.07 -0.04 1.64 2.02 1xsaA13 LEU 100 HG 0.14 0.00 0.06 -0.04 1.64 1.80 1xsaA13 LEU 100 HD13 -0.05 0.04 0.09 -0.04 0.93 0.96 1xsaA13 LEU 100 HD23 0.07 0.01 0.02 -0.04 0.89 0.94 1xsaA13 ALA 101 H 0.31 0.59 0.32 -0.55 8.40 9.07 1xsaA13 ALA 101 HA 0.03 0.23 0.85 -0.75 4.34 4.70 1xsaA13 ALA 101 HB3 0.02 -0.00 -0.24 -0.04 1.41 1.15 1xsaA13 GLU 102 H -0.14 0.17 0.31 -0.55 8.60 8.39 1xsaA13 GLU 102 HA -0.88 0.52 1.15 -0.75 4.29 4.33 1xsaA13 GLU 102 HB2 -0.32 0.01 -0.03 -0.04 2.09 1.71 1xsaA13 GLU 102 HB3 -0.11 -0.06 0.12 -0.04 1.99 1.90 1xsaA13 GLU 102 HG2 -0.16 0.05 -0.31 -0.04 2.34 1.88 1xsaA13 GLU 102 HG3 -0.27 -0.03 0.12 -0.04 2.34 2.13 1xsaA13 VAL 103 H -0.24 0.33 0.23 -0.55 8.24 8.00 1xsaA13 VAL 103 HA -0.07 0.33 0.94 -0.75 4.13 4.57 1xsaA13 VAL 103 HB -0.09 -0.00 0.05 -0.04 2.12 2.03 1xsaA13 VAL 103 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.92 1xsaA13 VAL 103 HG23 -0.39 0.01 0.04 -0.04 0.95 0.57 1xsaA13 LYS 104 H -0.05 0.50 0.24 -0.55 8.42 8.55 1xsaA13 LYS 104 HA -0.03 0.08 0.39 -0.75 4.32 4.00 1xsaA13 LYS 104 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.91 1xsaA13 LYS 104 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 1xsaA13 LYS 104 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1xsaA13 LYS 104 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1xsaA13 LYS 104 HD2 -0.03 0.07 0.04 -0.04 1.69 1.73 1xsaA13 LYS 104 HD3 -0.02 -0.08 -0.00 -0.04 1.68 1.54 1xsaA13 LYS 104 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 1xsaA13 LYS 104 HE3 -0.01 0.11 -0.09 -0.04 2.99 2.96 1xsaA13 ASP 105 H -0.06 0.04 -0.69 -0.55 8.40 7.14 1xsaA13 ASP 105 HA -0.01 0.14 0.77 -0.75 4.63 4.77 1xsaA13 ASP 105 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 1xsaA13 ASP 105 HB3 -0.02 -0.04 -0.07 -0.04 2.70 2.53 1xsaA13 TYR 106 H 0.06 0.28 0.07 -0.55 8.29 8.15 1xsaA13 TYR 106 HA -0.25 0.12 0.34 -0.75 4.56 4.02 1xsaA13 TYR 106 HB2 -0.11 0.06 0.12 -0.04 3.06 3.09 1xsaA13 TYR 106 HB3 -0.10 -0.04 0.04 -0.04 2.98 2.85 1xsaA13 TYR 106 HD2 -0.12 0.04 -0.14 -0.04 7.15 6.88 1xsaA13 TYR 106 HE2 -0.10 -0.01 -0.03 -0.04 6.85 6.67 1xsaA13 ASP 107 H 0.04 -0.02 -0.45 -0.55 8.40 7.43 1xsaA13 ASP 107 HA -0.02 0.22 0.70 -0.75 4.63 4.77 1xsaA13 ASP 107 HB2 0.04 0.03 0.11 -0.04 2.71 2.84 1xsaA13 ASP 107 HB3 0.08 -0.03 -0.02 -0.04 2.70 2.69 1xsaA13 VAL 108 H -0.11 0.58 -0.55 -0.55 8.24 7.61 1xsaA13 VAL 108 HA -0.00 -0.10 0.28 -0.75 4.13 3.56 1xsaA13 VAL 108 HB -0.03 -0.00 0.10 -0.04 2.12 2.15 1xsaA13 VAL 108 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 1xsaA13 VAL 108 HG23 0.06 0.00 -0.17 -0.04 0.95 0.79 1xsaA13 GLU 109 H 0.02 0.04 0.12 -0.55 8.60 8.23 1xsaA13 GLU 109 HA 0.04 0.16 0.75 -0.75 4.29 4.49 1xsaA13 GLU 109 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1xsaA13 GLU 109 HB3 0.00 -0.02 0.20 -0.04 1.99 2.13 1xsaA13 GLU 109 HG2 0.00 -0.05 -0.05 -0.04 2.34 2.21 1xsaA13 GLU 109 HG3 -0.02 0.05 -0.36 -0.04 2.34 1.97 1xsaA13 ILE 110 H 0.01 0.21 0.03 -0.55 8.25 7.94 1xsaA13 ILE 110 HA -0.13 0.12 0.40 -0.75 4.18 3.81 1xsaA13 ILE 110 HB -1.06 -0.05 0.15 -0.04 1.89 0.88 1xsaA13 ILE 110 HG12 0.33 0.07 -0.13 -0.04 1.49 1.72 1xsaA13 ILE 110 HG13 0.43 -0.05 -0.12 -0.04 1.21 1.43 1xsaA13 ILE 110 HG23 -0.88 0.07 -0.12 -0.04 0.93 -0.04 1xsaA13 ILE 110 HD13 0.17 -0.00 -0.24 -0.04 0.88 0.76 1xsaA13 ARG 111 H -0.10 0.25 0.36 -0.55 8.46 8.41 1xsaA13 ARG 111 HA -0.10 0.04 0.75 -0.75 4.34 4.27 1xsaA13 ARG 111 HB2 -0.04 0.06 0.22 -0.04 1.90 2.09 1xsaA13 ARG 111 HB3 -0.03 -0.04 -0.10 -0.04 1.80 1.59 1xsaA13 ARG 111 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1xsaA13 ARG 111 HG3 -0.04 -0.03 -0.25 -0.04 1.67 1.31 1xsaA13 ARG 111 HD2 -0.02 0.05 0.03 -0.04 3.22 3.24 1xsaA13 ARG 111 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1xsaA13 LEU 112 H -0.07 0.11 0.03 -0.55 8.37 7.90 1xsaA13 LEU 112 HA -0.04 0.25 0.52 -0.75 4.35 4.32 1xsaA13 LEU 112 HB2 0.02 -0.04 0.23 -0.04 1.64 1.81 1xsaA13 LEU 112 HB3 0.05 -0.01 0.11 -0.04 1.64 1.75 1xsaA13 LEU 112 HG -0.11 -0.01 -0.08 -0.04 1.64 1.41 1xsaA13 LEU 112 HD13 0.16 -0.00 -0.42 -0.04 0.93 0.63 1xsaA13 LEU 112 HD23 -0.16 0.07 -0.32 -0.04 0.89 0.44 1xsaA13 SER 113 H -0.01 0.60 0.11 -0.55 8.46 8.61 1xsaA13 SER 113 HA 0.02 -0.00 0.41 -0.75 4.49 4.16 1xsaA13 SER 113 HB2 -0.01 0.08 -0.01 -0.04 3.95 3.97 1xsaA13 SER 113 HB3 0.01 -0.12 0.07 -0.04 3.93 3.86 1xsaA13 HIS 114 H 0.10 0.07 0.10 -0.55 8.41 8.14 1xsaA13 HIS 114 HA -0.01 -0.00 0.31 -0.75 4.63 4.17 1xsaA13 HIS 114 HB2 -0.01 0.00 0.11 -0.04 3.26 3.33 1xsaA13 HIS 114 HB3 -0.00 -0.04 0.18 -0.04 3.20 3.30 1xsaA13 HIS 114 HD2 0.00 -0.02 0.04 -0.04 6.97 6.94 1xsaA13 HIS 114 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1xsaA13 GLU 115 H -0.00 0.11 0.11 -0.55 8.60 8.27 1xsaA13 GLU 115 HA -0.24 -0.05 0.41 -0.75 4.29 3.66 1xsaA13 GLU 115 HB2 -0.13 0.12 -0.65 -0.04 2.09 1.39 1xsaA13 GLU 115 HB3 0.12 -0.05 -0.01 -0.04 1.99 2.01 1xsaA13 GLU 115 HG2 -0.20 -0.10 0.09 -0.04 2.34 2.10 1xsaA13 GLU 115 HG3 -0.44 0.12 0.23 -0.04 2.34 2.21 1xsaA13 HIS 116 H 0.08 0.48 0.16 -0.55 8.41 8.58 1xsaA13 HIS 116 HA -0.11 -0.02 0.99 -0.75 4.63 4.74 1xsaA13 HIS 116 HB2 -0.05 0.24 0.14 -0.04 3.26 3.56 1xsaA13 HIS 116 HB3 -0.07 -0.05 -0.02 -0.04 3.20 3.02 1xsaA13 HIS 116 HD2 -0.09 -0.04 -0.22 -0.04 6.97 6.57 1xsaA13 HIS 116 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 1xsaA13 GLN 117 H -0.08 0.19 0.18 -0.55 8.47 8.21 1xsaA13 GLN 117 HA 0.03 0.26 0.89 -0.75 4.36 4.79 1xsaA13 GLN 117 HB2 -0.05 -0.06 -0.07 -0.04 2.15 1.93 1xsaA13 GLN 117 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 1xsaA13 GLN 117 HG2 0.00 0.00 0.21 -0.04 2.40 2.57 1xsaA13 GLN 117 HG3 0.01 0.05 0.11 -0.04 2.39 2.52 1xsaA13 GLN 117 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 1xsaA13 GLN 117 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1xsaA13 ALA 118 H 0.01 0.08 -0.01 -0.55 8.40 7.93 1xsaA13 ALA 118 HA 0.09 0.17 0.82 -0.75 4.34 4.67 1xsaA13 ALA 118 HB3 -0.28 0.02 0.01 -0.04 1.41 1.12 1xsaA13 TYR 119 H 0.09 0.27 0.16 -0.55 8.29 8.25 1xsaA13 TYR 119 HA 0.30 0.33 0.86 -0.75 4.56 5.30 1xsaA13 TYR 119 HB2 -0.07 0.03 -0.01 -0.04 3.06 2.97 1xsaA13 TYR 119 HB3 0.02 0.02 -0.33 -0.04 2.98 2.65 1xsaA13 TYR 119 HD2 -0.04 -0.05 -0.20 -0.04 7.15 6.82 1xsaA13 TYR 119 HE2 0.16 -0.01 -0.02 -0.04 6.85 6.93 1xsaA13 ARG 120 H 0.03 0.44 0.28 -0.55 8.46 8.65 1xsaA13 ARG 120 HA -0.21 0.15 0.80 -0.75 4.34 4.33 1xsaA13 ARG 120 HB2 -0.35 -0.04 -0.07 -0.04 1.90 1.40 1xsaA13 ARG 120 HB3 -0.14 -0.00 -0.04 -0.04 1.80 1.57 1xsaA13 ARG 120 HG2 -0.07 0.07 -0.06 -0.04 1.67 1.57 1xsaA13 ARG 120 HG3 0.16 -0.13 -0.75 -0.04 1.67 0.91 1xsaA13 ARG 120 HD2 0.07 -0.00 -0.15 -0.04 3.22 3.09 1xsaA13 ARG 120 HD3 -0.39 -0.03 -0.12 -0.04 3.22 2.63 1xsaA13 TRP 121 H 0.14 0.17 0.11 -0.55 7.97 7.84 1xsaA13 TRP 121 HA 0.00 0.26 0.80 -0.75 4.62 4.94 1xsaA13 TRP 121 HB2 -0.05 -0.03 0.17 -0.04 3.23 3.29 1xsaA13 TRP 121 HB3 -0.06 0.02 -0.02 -0.04 3.23 3.13 1xsaA13 TRP 121 HD1 0.05 -0.02 -0.06 -0.04 7.22 7.15 1xsaA13 TRP 121 HE1 0.12 0.04 -0.13 -0.04 10.20 10.19 1xsaA13 TRP 121 HE3 -0.03 0.01 -0.29 -0.04 7.59 7.24 1xsaA13 TRP 121 HZ2 -0.04 0.01 -0.17 -0.04 7.44 7.20 1xsaA13 TRP 121 HZ3 -0.05 -0.16 -0.33 -0.04 7.13 6.55 1xsaA13 TRP 121 HH2 -0.09 -0.04 -0.22 -0.04 7.19 6.79 1xsaA13 LEU 122 H 0.08 0.69 0.27 -0.55 8.37 8.85 1xsaA13 LEU 122 HA 0.05 0.20 0.94 -0.75 4.35 4.79 1xsaA13 LEU 122 HB2 -0.02 0.02 -0.10 -0.04 1.64 1.50 1xsaA13 LEU 122 HB3 -0.04 -0.06 0.08 -0.04 1.64 1.58 1xsaA13 LEU 122 HG -0.09 -0.14 -0.71 -0.04 1.64 0.66 1xsaA13 LEU 122 HD13 -0.28 0.04 -0.18 -0.04 0.93 0.47 1xsaA13 LEU 122 HD23 -0.21 0.01 -0.16 -0.04 0.89 0.49 1xsaA13 GLY 123 H 0.03 0.06 0.20 -0.55 8.43 8.18 1xsaA13 GLY 123 HA2 0.04 0.39 0.74 -0.51 4.01 4.67 1xsaA13 GLY 123 HA3 0.04 0.04 0.41 -0.51 4.01 4.00 1xsaA13 LEU 124 H 0.15 0.27 0.15 -0.55 8.37 8.39 1xsaA13 LEU 124 HA 0.57 0.12 0.31 -0.75 4.35 4.60 1xsaA13 LEU 124 HB2 0.54 0.11 0.06 -0.04 1.64 2.30 1xsaA13 LEU 124 HB3 0.09 -0.06 0.12 -0.04 1.64 1.75 1xsaA13 LEU 124 HG 0.10 -0.02 -0.35 -0.04 1.64 1.32 1xsaA13 LEU 124 HD13 0.18 0.02 -0.12 -0.04 0.93 0.97 1xsaA13 LEU 124 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 1xsaA13 GLU 125 H 0.06 0.12 -0.11 -0.55 8.60 8.13 1xsaA13 GLU 125 HA 0.02 0.11 0.38 -0.75 4.29 4.05 1xsaA13 GLU 125 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 1xsaA13 GLU 125 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1xsaA13 GLU 125 HG2 0.01 -0.22 0.07 -0.04 2.34 2.16 1xsaA13 GLU 125 HG3 -0.01 0.10 -0.11 -0.04 2.34 2.28 1xsaA13 GLU 126 H 0.02 0.06 -0.20 -0.55 8.60 7.93 1xsaA13 GLU 126 HA -0.06 0.08 0.41 -0.75 4.29 3.97 1xsaA13 GLU 126 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1xsaA13 GLU 126 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 1xsaA13 GLU 126 HG2 -0.18 0.04 -0.17 -0.04 2.34 1.99 1xsaA13 GLU 126 HG3 -0.12 0.01 0.06 -0.04 2.34 2.24 1xsaA13 ALA 127 H 0.07 0.53 -0.40 -0.55 8.40 8.05 1xsaA13 ALA 127 HA -0.08 0.02 0.36 -0.75 4.34 3.89 1xsaA13 ALA 127 HB3 0.17 0.02 -0.04 -0.04 1.41 1.53 1xsaA13 CYS 128 H 0.01 0.45 -0.41 -0.55 8.50 8.00 1xsaA13 CYS 128 HA -0.04 -0.04 0.41 -0.75 4.58 4.16 1xsaA13 CYS 128 HB2 -0.00 -0.07 0.06 -0.04 2.97 2.92 1xsaA13 CYS 128 HB3 0.00 0.16 0.26 -0.04 2.97 3.35 1xsaA13 GLN 129 H -0.05 0.40 -0.12 -0.55 8.47 8.15 1xsaA13 GLN 129 HA -0.06 0.04 0.40 -0.75 4.36 3.98 1xsaA13 GLN 129 HB2 -0.07 0.03 -0.09 -0.04 2.15 1.98 1xsaA13 GLN 129 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.96 1xsaA13 GLN 129 HG2 -0.09 0.18 0.20 -0.04 2.40 2.65 1xsaA13 GLN 129 HG3 -0.08 -0.04 0.07 -0.04 2.39 2.30 1xsaA13 GLN 129 HE21 -0.04 -0.05 -0.10 -0.04 6.97 6.75 1xsaA13 GLN 129 HE22 -0.02 -0.08 -0.22 -0.04 7.69 7.32 1xsaA13 LEU 130 H -0.15 0.35 -0.21 -0.55 8.37 7.82 1xsaA13 LEU 130 HA -0.06 0.05 0.32 -0.75 4.35 3.91 1xsaA13 LEU 130 HB2 -0.26 0.02 0.01 -0.04 1.64 1.37 1xsaA13 LEU 130 HB3 -0.65 -0.05 -0.07 -0.04 1.64 0.82 1xsaA13 LEU 130 HG -0.34 0.21 0.10 -0.04 1.64 1.57 1xsaA13 LEU 130 HD13 -0.95 -0.03 -0.12 -0.04 0.93 -0.21 1xsaA13 LEU 130 HD23 -0.60 -0.01 -0.07 -0.04 0.89 0.17 1xsaA13 ALA 131 H -0.05 0.43 -0.30 -0.55 8.40 7.92 1xsaA13 ALA 131 HA 0.21 0.14 0.37 -0.75 4.34 4.31 1xsaA13 ALA 131 HB3 0.08 -0.04 0.05 -0.04 1.41 1.46 1xsaA13 GLN 132 H -0.16 0.53 -0.16 -0.55 8.47 8.14 1xsaA13 GLN 132 HA -0.19 -0.00 0.30 -0.75 4.36 3.72 1xsaA13 GLN 132 HB2 -0.23 -0.11 0.12 -0.04 2.15 1.89 1xsaA13 GLN 132 HB3 -0.28 0.22 -0.35 -0.04 2.02 1.57 1xsaA13 GLN 132 HG2 -0.85 0.09 0.03 -0.04 2.40 1.63 1xsaA13 GLN 132 HG3 -1.37 -0.07 -0.20 -0.04 2.39 0.71 1xsaA13 GLN 132 HE21 -0.13 0.08 0.02 -0.04 6.97 6.90 1xsaA13 GLN 132 HE22 -0.07 -0.06 0.03 -0.04 7.69 7.54 1xsaA13 PHE 133 H -0.30 0.00 -1.03 -0.55 8.34 6.46 1xsaA13 PHE 133 HA -0.02 0.19 0.84 -0.75 4.62 4.88 1xsaA13 PHE 133 HB2 -0.07 -0.28 0.06 -0.04 3.15 2.82 1xsaA13 PHE 133 HB3 -0.07 -0.05 0.09 -0.04 3.06 2.98 1xsaA13 PHE 133 HD2 -0.07 -0.18 0.04 -0.04 7.28 7.04 1xsaA13 PHE 133 HE2 -0.04 0.12 0.15 -0.04 7.38 7.56 1xsaA13 PHE 133 HZ -0.07 -0.06 0.06 -0.04 7.32 7.21 1xsaA13 LYS 134 H 0.11 0.25 0.17 -0.55 8.42 8.39 1xsaA13 LYS 134 HA 0.03 0.11 0.34 -0.75 4.32 4.06 1xsaA13 LYS 134 HB2 0.04 0.09 0.15 -0.04 1.87 2.10 1xsaA13 LYS 134 HB3 0.06 -0.02 0.13 -0.04 1.79 1.91 1xsaA13 LYS 134 HG2 0.03 -0.04 -0.16 -0.04 1.46 1.26 1xsaA13 LYS 134 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 1xsaA13 LYS 134 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1xsaA13 LYS 134 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1xsaA13 LYS 134 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1xsaA13 LYS 134 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1xsaA13 GLU 135 H 0.09 0.13 -0.14 -0.55 8.60 8.13 1xsaA13 GLU 135 HA 0.04 0.10 0.43 -0.75 4.29 4.11 1xsaA13 GLU 135 HB2 0.03 -0.01 0.02 -0.04 2.09 2.08 1xsaA13 GLU 135 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.95 1xsaA13 GLU 135 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 1xsaA13 GLU 135 HG3 0.05 -0.06 0.09 -0.04 2.34 2.39 1xsaA13 MET 136 H 0.13 0.07 -0.29 -0.55 8.47 7.83 1xsaA13 MET 136 HA 0.14 0.05 0.35 -0.75 4.52 4.31 1xsaA13 MET 136 HB2 0.31 -0.00 0.10 -0.04 2.15 2.52 1xsaA13 MET 136 HB3 0.15 0.07 -0.03 -0.04 2.03 2.17 1xsaA13 MET 136 HG2 0.16 -0.06 -0.05 -0.04 2.63 2.64 1xsaA13 MET 136 HG3 0.00 0.01 0.02 -0.04 2.56 2.55 1xsaA13 MET 136 HE3 -0.02 -0.01 -0.03 -0.04 2.10 1.99 1xsaA13 LYS 137 H 0.06 0.75 -0.16 -0.55 8.42 8.52 1xsaA13 LYS 137 HA -0.04 0.04 0.34 -0.75 4.32 3.91 1xsaA13 LYS 137 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 1xsaA13 LYS 137 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 1xsaA13 LYS 137 HG2 -0.03 -0.01 0.07 -0.04 1.46 1.44 1xsaA13 LYS 137 HG3 -0.01 0.13 -0.08 -0.04 1.46 1.46 1xsaA13 LYS 137 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 1xsaA13 LYS 137 HD3 -0.05 0.10 -0.10 -0.04 1.68 1.59 1xsaA13 LYS 137 HE2 -0.01 -0.04 -0.62 -0.04 2.99 2.27 1xsaA13 LYS 137 HE3 -0.00 -0.03 -0.12 -0.04 2.99 2.80 1xsaA13 ALA 138 H 0.01 0.60 -0.26 -0.55 8.40 8.21 1xsaA13 ALA 138 HA -0.01 0.02 0.49 -0.75 4.34 4.09 1xsaA13 ALA 138 HB3 0.02 0.06 0.10 -0.04 1.41 1.56 1xsaA13 ALA 139 H 0.00 1.29 0.11 -0.55 8.40 9.26 1xsaA13 ALA 139 HA -0.22 -0.03 0.35 -0.75 4.34 3.69 1xsaA13 ALA 139 HB3 0.12 -0.00 0.02 -0.04 1.41 1.50 1xsaA13 LEU 140 H -0.16 0.80 -0.29 -0.55 8.37 8.18 1xsaA13 LEU 140 HA -0.66 0.01 0.36 -0.75 4.35 3.31 1xsaA13 LEU 140 HB2 -0.27 0.16 0.10 -0.04 1.64 1.59 1xsaA13 LEU 140 HB3 -0.76 -0.10 -0.08 -0.04 1.64 0.67 1xsaA13 LEU 140 HG -0.40 -0.06 -0.03 -0.04 1.64 1.11 1xsaA13 LEU 140 HD13 -0.21 -0.03 -0.23 -0.04 0.93 0.41 1xsaA13 LEU 140 HD23 -1.74 -0.02 -0.08 -0.04 0.89 -1.00 1xsaA13 GLN 141 H -0.10 0.48 -0.29 -0.55 8.47 8.02 1xsaA13 GLN 141 HA 0.12 -0.01 0.49 -0.75 4.36 4.20 1xsaA13 GLN 141 HB2 0.03 -0.08 0.08 -0.04 2.15 2.14 1xsaA13 GLN 141 HB3 -0.01 0.27 0.31 -0.04 2.02 2.55 1xsaA13 GLN 141 HG2 -0.00 0.03 -0.11 -0.04 2.40 2.28 1xsaA13 GLN 141 HG3 0.02 -0.06 -0.24 -0.04 2.39 2.07 1xsaA13 GLN 141 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1xsaA13 GLN 141 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1xsaA13 GLU 142 H -0.11 1.42 0.18 -0.55 8.60 9.54 1xsaA13 GLU 142 HA -0.03 -0.00 0.42 -0.75 4.29 3.92 1xsaA13 GLU 142 HB2 -0.42 0.04 0.05 -0.04 2.09 1.72 1xsaA13 GLU 142 HB3 -0.07 -0.05 -0.01 -0.04 1.99 1.82 1xsaA13 GLU 142 HG2 0.04 -0.03 0.00 -0.04 2.34 2.32 1xsaA13 GLU 142 HG3 -0.01 0.07 0.05 -0.04 2.34 2.40 1xsaA13 GLY 143 H -0.37 0.65 -0.30 -0.55 8.43 7.87 1xsaA13 GLY 143 HA2 -0.33 -0.04 0.38 -0.51 4.01 3.51 1xsaA13 GLY 143 HA3 -0.26 0.11 0.29 -0.51 4.01 3.64 1xsaA13 HIS 144 H 0.04 0.46 -0.42 -0.55 8.41 7.95 1xsaA13 HIS 144 HA -0.06 -0.04 0.36 -0.75 4.63 4.14 1xsaA13 HIS 144 HB2 0.10 0.23 0.25 -0.04 3.26 3.80 1xsaA13 HIS 144 HB3 0.02 -0.04 -0.05 -0.04 3.20 3.09 1xsaA13 HIS 144 HD2 -0.17 -0.03 -0.01 -0.04 6.97 6.72 1xsaA13 HIS 144 HE1 -0.26 -0.14 -0.09 -0.04 7.75 7.22 1xsaA13 GLN 145 H 0.08 0.46 -0.32 -0.55 8.47 8.14 1xsaA13 GLN 145 HA 0.05 -0.02 0.34 -0.75 4.36 3.97 1xsaA13 GLN 145 HB2 0.05 -0.01 0.12 -0.04 2.15 2.27 1xsaA13 GLN 145 HB3 0.08 0.19 0.17 -0.04 2.02 2.42 1xsaA13 GLN 145 HG2 0.06 -0.03 -0.03 -0.04 2.40 2.36 1xsaA13 GLN 145 HG3 0.04 -0.00 -0.21 -0.04 2.39 2.18 1xsaA13 GLN 145 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1xsaA13 GLN 145 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 1xsaA13 PHE 146 H 0.19 0.43 -0.23 -0.55 8.34 8.17 1xsaA13 PHE 146 HA 0.05 0.03 0.39 -0.75 4.62 4.34 1xsaA13 PHE 146 HB2 0.11 0.00 0.08 -0.04 3.15 3.30 1xsaA13 PHE 146 HB3 0.05 0.09 0.10 -0.04 3.06 3.26 1xsaA13 PHE 146 HD2 0.10 0.00 -0.29 -0.04 7.28 7.06 1xsaA13 PHE 146 HE2 0.09 -0.01 -0.07 -0.04 7.38 7.35 1xsaA13 PHE 146 HZ 0.08 0.01 -0.06 -0.04 7.32 7.31 1xsaA13 LEU 147 H 0.16 0.45 -0.15 -0.55 8.37 8.28 1xsaA13 LEU 147 HA 0.18 -0.04 0.34 -0.75 4.35 4.08 1xsaA13 LEU 147 HB2 0.01 0.14 0.12 -0.04 1.64 1.87 1xsaA13 LEU 147 HB3 -0.09 -0.06 0.00 -0.04 1.64 1.45 1xsaA13 LEU 147 HG -0.15 0.38 0.10 -0.04 1.64 1.93 1xsaA13 LEU 147 HD13 -1.25 -0.02 -0.10 -0.04 0.93 -0.48 1xsaA13 LEU 147 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1xsaA13 CYS 148 H 0.04 0.57 -0.28 -0.55 8.50 8.28 1xsaA13 CYS 148 HA -0.00 -0.01 0.33 -0.75 4.58 4.14 1xsaA13 CYS 148 HB2 -0.01 0.19 0.10 -0.04 2.97 3.21 1xsaA13 CYS 148 HB3 -0.02 -0.07 0.03 -0.04 2.97 2.87 1xsaA13 SER 149 H -0.08 0.35 -0.52 -0.55 8.46 7.66 1xsaA13 SER 149 HA -0.10 0.01 0.55 -0.75 4.49 4.19 1xsaA13 SER 149 HB2 -0.60 0.14 0.16 -0.04 3.95 3.61 1xsaA13 SER 149 HB3 -0.30 -0.10 0.14 -0.04 3.93 3.62 1xsaA13 ILE 150 H -0.04 0.39 -0.48 -0.55 8.25 7.58 1xsaA13 ILE 150 HA -0.01 0.14 0.70 -0.75 4.18 4.26 1xsaA13 ILE 150 HB 0.11 -0.01 0.20 -0.04 1.89 2.15 1xsaA13 ILE 150 HG12 0.15 0.00 -0.13 -0.04 1.49 1.48 1xsaA13 ILE 150 HG13 0.15 0.29 0.03 -0.04 1.21 1.64 1xsaA13 ILE 150 HG23 0.14 0.05 0.10 -0.04 0.93 1.18 1xsaA13 ILE 150 HD13 0.44 -0.03 -0.07 -0.04 0.88 1.18 1xsaA13 GLU 151 H 0.07 0.13 0.11 -0.55 8.60 8.37 1xsaA13 GLU 151 HA 0.02 0.19 0.61 -0.75 4.29 4.35 1xsaA13 GLU 151 HB2 0.05 -0.00 0.04 -0.04 2.09 2.14 1xsaA13 GLU 151 HB3 0.03 0.02 0.14 -0.04 1.99 2.14 1xsaA13 GLU 151 HG2 0.03 0.06 -0.08 -0.04 2.34 2.31 1xsaA13 GLU 151 HG3 0.05 -0.05 0.04 -0.04 2.34 2.34 1xsaA13 ALA 152 H 0.05 0.06 -0.64 -0.55 8.40 7.33 1xsaA13 ALA 152 HA 0.06 0.02 0.34 -0.75 4.34 4.01 1xsaA13 ALA 152 HB3 0.05 -0.03 -0.11 -0.04 1.41 1.27 1xsaA13 LEU 153 H 0.01 0.20 -0.26 -0.55 8.37 7.77 1xsaA13 LEU 153 HA -0.01 0.09 0.16 -0.75 4.35 3.84 1xsaA13 LEU 153 HB2 0.01 0.28 -0.32 -0.04 1.64 1.57 1xsaA13 LEU 153 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.58 1xsaA13 LEU 153 HG 0.00 0.03 -0.21 -0.04 1.64 1.43 1xsaA13 LEU 153 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 1xsaA13 LEU 153 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83