============================================================================= 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 -11.064 11.290 3.911 -99.200 -91.000 PHE 31 1.000 -9.097 10.304 10.214 -99.200 -91.000 HIS 41 0.900 -8.939 -7.164 23.755 -99.200 -91.000 HIS 42 0.900 -3.955 -4.220 17.931 -99.200 -91.000 TRP 43 1.040 -9.682 0.469 19.443 -99.200 -91.000 TRP6 43 1.020 -11.992 0.026 18.986 -99.200 -91.000 HIS 49 0.900 -0.774 -10.233 5.630 -99.200 -91.000 PHE 81 1.000 -1.222 10.602 3.678 -99.200 -91.000 TYR 87 0.840 4.610 -1.508 12.458 -99.200 -91.000 TYR 98 0.840 -1.993 2.323 7.133 -99.200 -91.000 TRP 99 1.040 -2.630 5.112 -1.496 -99.200 -91.000 TRP6 99 1.020 -1.588 2.954 -1.456 -99.200 -91.000 TYR 106 0.840 -24.001 10.273 6.621 -99.200 -91.000 HIS 114 0.900 -13.708 -15.727 11.750 -99.200 -91.000 HIS 116 0.900 -9.507 -5.665 12.269 -99.200 -91.000 TYR 119 0.840 -18.290 -0.388 13.089 -99.200 -91.000 TRP 121 1.040 -17.599 4.920 11.562 -99.200 -91.000 TRP6 121 1.020 -16.346 5.645 9.654 -99.200 -91.000 PHE 133 1.000 0.377 -0.096 18.432 -99.200 -91.000 HIS 144 0.900 -7.704 17.024 10.175 -99.200 -91.000 PHE 146 1.000 -2.531 15.490 0.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsbA20 GLY 1 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.68 1xsbA20 GLY 1 HA3 -0.00 -0.00 0.22 -0.51 4.01 3.71 1xsbA20 PRO 2 HA -0.01 0.07 0.37 -0.51 4.44 4.36 1xsbA20 PRO 2 HB2 -0.01 0.03 0.09 -0.04 2.28 2.34 1xsbA20 PRO 2 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1xsbA20 PRO 2 HG2 -0.01 0.04 -0.10 -0.04 2.03 1.91 1xsbA20 PRO 2 HG3 -0.01 -0.00 0.02 -0.04 2.03 1.99 1xsbA20 PRO 2 HD2 -0.01 0.17 0.13 -0.04 3.68 3.94 1xsbA20 PRO 2 HD3 -0.01 0.06 0.12 -0.04 3.65 3.79 1xsbA20 LEU 3 H -0.01 0.16 -1.14 -0.55 8.37 6.84 1xsbA20 LEU 3 HA -0.02 0.08 0.50 -0.75 4.35 4.16 1xsbA20 LEU 3 HB2 -0.00 0.05 -0.02 -0.04 1.64 1.62 1xsbA20 LEU 3 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.52 1xsbA20 LEU 3 HG -0.01 0.07 -0.10 -0.04 1.64 1.56 1xsbA20 LEU 3 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1xsbA20 LEU 3 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.66 1xsbA20 GLY 4 H -0.01 0.11 0.06 -0.55 8.43 8.04 1xsbA20 GLY 4 HA2 -0.00 -0.07 0.38 -0.51 4.01 3.81 1xsbA20 GLY 4 HA3 -0.00 0.08 0.66 -0.51 4.01 4.24 1xsbA20 SER 5 H -0.01 0.33 -0.35 -0.55 8.46 7.89 1xsbA20 SER 5 HA -0.01 -0.02 0.43 -0.75 4.49 4.14 1xsbA20 SER 5 HB2 -0.01 -0.11 0.09 -0.04 3.95 3.88 1xsbA20 SER 5 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1xsbA20 MET 6 H -0.01 -0.04 0.13 -0.55 8.47 8.00 1xsbA20 MET 6 HA -0.01 -0.10 0.40 -0.75 4.52 4.06 1xsbA20 MET 6 HB2 -0.01 -0.09 -0.16 -0.04 2.15 1.85 1xsbA20 MET 6 HB3 -0.01 0.26 -0.05 -0.04 2.03 2.19 1xsbA20 MET 6 HG2 -0.01 -0.19 0.15 -0.04 2.63 2.54 1xsbA20 MET 6 HG3 -0.01 -0.04 0.07 -0.04 2.56 2.54 1xsbA20 MET 6 HE3 -0.02 0.02 -0.12 -0.04 2.10 1.95 1xsbA20 ALA 7 H -0.02 -0.05 0.13 -0.55 8.40 7.92 1xsbA20 ALA 7 HA -0.03 -0.05 0.44 -0.75 4.34 3.96 1xsbA20 ALA 7 HB3 -0.04 0.07 -0.09 -0.04 1.41 1.30 1xsbA20 LEU 8 H -0.04 0.59 0.35 -0.55 8.37 8.73 1xsbA20 LEU 8 HA 0.00 0.16 0.82 -0.75 4.35 4.58 1xsbA20 LEU 8 HB2 0.03 -0.07 -0.01 -0.04 1.64 1.55 1xsbA20 LEU 8 HB3 0.06 0.01 0.03 -0.04 1.64 1.70 1xsbA20 LEU 8 HG -0.01 0.02 -0.17 -0.04 1.64 1.44 1xsbA20 LEU 8 HD13 -0.03 -0.05 -0.14 -0.04 0.93 0.67 1xsbA20 LEU 8 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1xsbA20 ARG 9 H 0.02 0.17 0.21 -0.55 8.46 8.30 1xsbA20 ARG 9 HA -0.03 0.08 0.79 -0.75 4.34 4.43 1xsbA20 ARG 9 HB2 0.00 0.12 0.18 -0.04 1.90 2.16 1xsbA20 ARG 9 HB3 0.02 0.01 0.20 -0.04 1.80 1.99 1xsbA20 ARG 9 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.58 1xsbA20 ARG 9 HG3 -0.01 -0.03 0.11 -0.04 1.67 1.71 1xsbA20 ARG 9 HD2 0.01 0.03 0.05 -0.04 3.22 3.26 1xsbA20 ARG 9 HD3 0.02 0.07 -0.01 -0.04 3.22 3.26 1xsbA20 ALA 10 H -0.06 0.50 0.44 -0.55 8.40 8.73 1xsbA20 ALA 10 HA -0.08 0.07 0.99 -0.75 4.34 4.56 1xsbA20 ALA 10 HB3 -0.18 -0.02 -0.09 -0.04 1.41 1.08 1xsbA20 CYS 11 H -0.08 0.48 0.21 -0.55 8.50 8.56 1xsbA20 CYS 11 HA -0.09 0.03 0.98 -0.75 4.58 4.74 1xsbA20 CYS 11 HB2 0.06 -0.08 -0.03 -0.04 2.97 2.88 1xsbA20 CYS 11 HB3 0.18 -0.01 -0.00 -0.04 2.97 3.09 1xsbA20 GLY 12 H -0.26 0.32 0.21 -0.55 8.43 8.15 1xsbA20 GLY 12 HA2 0.09 0.36 1.05 -0.51 4.01 5.01 1xsbA20 GLY 12 HA3 0.17 -0.02 0.22 -0.51 4.01 3.88 1xsbA20 LEU 13 H 0.21 0.37 0.08 -0.55 8.37 8.49 1xsbA20 LEU 13 HA 0.34 0.09 1.02 -0.75 4.35 5.05 1xsbA20 LEU 13 HB2 0.13 0.07 0.01 -0.04 1.64 1.80 1xsbA20 LEU 13 HB3 0.13 -0.03 -0.14 -0.04 1.64 1.56 1xsbA20 LEU 13 HG 0.17 -0.04 -0.28 -0.04 1.64 1.45 1xsbA20 LEU 13 HD13 0.07 -0.02 -0.25 -0.04 0.93 0.68 1xsbA20 LEU 13 HD23 0.28 0.00 -0.10 -0.04 0.89 1.03 1xsbA20 ILE 14 H 0.30 0.28 0.12 -0.55 8.25 8.41 1xsbA20 ILE 14 HA 0.04 0.10 0.69 -0.75 4.18 4.25 1xsbA20 ILE 14 HB 0.08 0.01 -0.07 -0.04 1.89 1.88 1xsbA20 ILE 14 HG12 -0.41 0.04 -0.09 -0.04 1.49 0.99 1xsbA20 ILE 14 HG13 -0.24 -0.07 -0.15 -0.04 1.21 0.71 1xsbA20 ILE 14 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 1xsbA20 ILE 14 HD13 -0.25 -0.00 -0.19 -0.04 0.88 0.40 1xsbA20 ILE 15 H 0.13 0.24 0.30 -0.55 8.25 8.38 1xsbA20 ILE 15 HA 0.16 0.13 0.88 -0.75 4.18 4.60 1xsbA20 ILE 15 HB 0.05 -0.06 0.20 -0.04 1.89 2.05 1xsbA20 ILE 15 HG12 0.08 -0.07 -0.23 -0.04 1.49 1.23 1xsbA20 ILE 15 HG13 0.10 0.11 -0.35 -0.04 1.21 1.03 1xsbA20 ILE 15 HG23 0.19 0.01 -0.19 -0.04 0.93 0.90 1xsbA20 ILE 15 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1xsbA20 PHE 16 H -0.21 1.27 0.55 -0.55 8.34 9.40 1xsbA20 PHE 16 HA -0.03 0.37 1.09 -0.75 4.62 5.29 1xsbA20 PHE 16 HB2 -0.42 -0.02 -0.09 -0.04 3.15 2.59 1xsbA20 PHE 16 HB3 0.11 -0.05 -0.24 -0.04 3.06 2.83 1xsbA20 PHE 16 HD2 0.06 -0.05 -0.22 -0.04 7.28 7.03 1xsbA20 PHE 16 HE2 0.05 -0.04 -0.25 -0.04 7.38 7.11 1xsbA20 PHE 16 HZ 0.06 0.02 -0.12 -0.04 7.32 7.24 1xsbA20 ARG 17 H 0.22 0.44 0.22 -0.55 8.46 8.79 1xsbA20 ARG 17 HA -0.13 0.09 0.78 -0.75 4.34 4.33 1xsbA20 ARG 17 HB2 -0.16 0.09 -0.04 -0.04 1.90 1.75 1xsbA20 ARG 17 HB3 -0.33 -0.01 0.03 -0.04 1.80 1.44 1xsbA20 ARG 17 HG2 0.07 -0.06 0.20 -0.04 1.67 1.84 1xsbA20 ARG 17 HG3 -0.05 0.03 -0.01 -0.04 1.67 1.60 1xsbA20 ARG 17 HD2 -0.39 -0.02 -0.02 -0.04 3.22 2.75 1xsbA20 ARG 17 HD3 -0.95 0.03 -0.03 -0.04 3.22 2.23 1xsbA20 ARG 18 H -0.01 0.18 0.16 -0.55 8.46 8.23 1xsbA20 ARG 18 HA 0.11 0.08 0.66 -0.75 4.34 4.44 1xsbA20 ARG 18 HB2 0.31 -0.00 -0.01 -0.04 1.90 2.16 1xsbA20 ARG 18 HB3 0.10 -0.00 0.03 -0.04 1.80 1.89 1xsbA20 ARG 18 HG2 0.06 0.14 -0.32 -0.04 1.67 1.51 1xsbA20 ARG 18 HG3 0.08 -0.06 -0.03 -0.04 1.67 1.62 1xsbA20 ARG 18 HD2 0.06 0.02 -0.09 -0.04 3.22 3.17 1xsbA20 ARG 18 HD3 0.15 -0.03 -0.07 -0.04 3.22 3.23 1xsbA20 CYS 19 H 0.03 0.17 0.11 -0.55 8.50 8.26 1xsbA20 CYS 19 HA -0.00 0.11 0.75 -0.75 4.58 4.68 1xsbA20 CYS 19 HB2 -0.02 0.18 0.14 -0.04 2.97 3.23 1xsbA20 CYS 19 HB3 -0.02 0.03 -0.14 -0.04 2.97 2.80 1xsbA20 LEU 20 H 0.00 0.14 0.15 -0.55 8.37 8.11 1xsbA20 LEU 20 HA 0.02 0.05 0.33 -0.75 4.35 4.00 1xsbA20 LEU 20 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.66 1xsbA20 LEU 20 HB3 0.01 0.01 0.07 -0.04 1.64 1.68 1xsbA20 LEU 20 HG 0.03 -0.03 0.16 -0.04 1.64 1.76 1xsbA20 LEU 20 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 1xsbA20 LEU 20 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 1xsbA20 ILE 21 H -0.02 0.08 -0.23 -0.55 8.25 7.53 1xsbA20 ILE 21 HA -0.00 0.18 0.63 -0.75 4.18 4.23 1xsbA20 ILE 21 HB -0.01 0.07 0.03 -0.04 1.89 1.95 1xsbA20 ILE 21 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.32 1xsbA20 ILE 21 HG13 -0.02 -0.16 -0.00 -0.04 1.21 0.98 1xsbA20 ILE 21 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1xsbA20 ILE 21 HD13 -0.03 0.04 -0.19 -0.04 0.88 0.66 1xsbA20 PRO 22 HA -0.01 0.02 0.40 -0.51 4.44 4.34 1xsbA20 PRO 22 HB2 -0.01 0.06 -0.12 -0.04 2.28 2.18 1xsbA20 PRO 22 HB3 0.00 -0.10 0.07 -0.04 2.02 1.95 1xsbA20 PRO 22 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 1xsbA20 PRO 22 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1xsbA20 PRO 22 HD2 -0.01 0.13 0.17 -0.04 3.68 3.94 1xsbA20 PRO 22 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 1xsbA20 LYS 23 H -0.02 0.01 0.13 -0.55 8.42 7.99 1xsbA20 LYS 23 HA -0.03 0.25 0.73 -0.75 4.32 4.52 1xsbA20 LYS 23 HB2 -0.03 -0.23 0.24 -0.04 1.87 1.82 1xsbA20 LYS 23 HB3 -0.03 0.07 0.08 -0.04 1.79 1.87 1xsbA20 LYS 23 HG2 -0.04 -0.07 0.12 -0.04 1.46 1.43 1xsbA20 LYS 23 HG3 -0.05 0.05 0.05 -0.04 1.46 1.47 1xsbA20 LYS 23 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 1xsbA20 LYS 23 HD3 -0.05 0.09 -0.26 -0.04 1.68 1.43 1xsbA20 LYS 23 HE2 -0.06 0.28 0.05 -0.04 2.99 3.22 1xsbA20 LYS 23 HE3 -0.10 -0.01 0.02 -0.04 2.99 2.86 1xsbA20 VAL 24 H -0.02 0.09 0.14 -0.55 8.24 7.91 1xsbA20 VAL 24 HA -0.01 0.29 0.79 -0.75 4.13 4.44 1xsbA20 VAL 24 HB -0.01 -0.02 -0.01 -0.04 2.12 2.04 1xsbA20 VAL 24 HG13 -0.01 0.02 0.07 -0.04 0.97 1.01 1xsbA20 VAL 24 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 1xsbA20 ASP 25 H -0.01 -0.07 -0.26 -0.55 8.40 7.51 1xsbA20 ASP 25 HA 0.00 -0.02 0.23 -0.75 4.63 4.09 1xsbA20 ASP 25 HB2 -0.00 0.01 -0.40 -0.04 2.71 2.28 1xsbA20 ASP 25 HB3 -0.00 0.16 0.37 -0.04 2.70 3.19 1xsbA20 ASN 26 H -0.00 0.00 -0.11 -0.55 8.53 7.88 1xsbA20 ASN 26 HA 0.00 0.13 0.75 -0.75 4.76 4.88 1xsbA20 ASN 26 HB2 -0.00 -0.01 -0.02 -0.04 2.88 2.80 1xsbA20 ASN 26 HB3 -0.00 0.18 -0.22 -0.04 2.79 2.70 1xsbA20 ASN 26 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 1xsbA20 ASN 26 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 1xsbA20 ASN 27 H 0.00 0.18 0.11 -0.55 8.53 8.28 1xsbA20 ASN 27 HA 0.02 -0.03 0.39 -0.75 4.76 4.38 1xsbA20 ASN 27 HB2 0.01 0.31 0.11 -0.04 2.88 3.26 1xsbA20 ASN 27 HB3 0.02 0.02 0.14 -0.04 2.79 2.93 1xsbA20 ASN 27 HD21 0.01 0.11 -0.04 -0.04 7.03 7.06 1xsbA20 ASN 27 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 1xsbA20 ALA 28 H 0.03 0.05 -0.09 -0.55 8.40 7.85 1xsbA20 ALA 28 HA 0.01 0.03 0.31 -0.75 4.34 3.93 1xsbA20 ALA 28 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1xsbA20 ILE 29 H 0.05 -0.07 -0.24 -0.55 8.25 7.44 1xsbA20 ILE 29 HA 0.00 0.39 0.96 -0.75 4.18 4.78 1xsbA20 ILE 29 HB 0.10 -0.12 0.03 -0.04 1.89 1.87 1xsbA20 ILE 29 HG12 0.08 0.08 -0.15 -0.04 1.49 1.47 1xsbA20 ILE 29 HG13 0.04 -0.09 -0.35 -0.04 1.21 0.77 1xsbA20 ILE 29 HG23 -0.34 0.01 -0.22 -0.04 0.93 0.34 1xsbA20 ILE 29 HD13 -0.09 0.00 -0.10 -0.04 0.88 0.65 1xsbA20 GLU 30 H -0.04 0.35 0.21 -0.55 8.60 8.59 1xsbA20 GLU 30 HA -0.02 0.15 0.99 -0.75 4.29 4.66 1xsbA20 GLU 30 HB2 0.28 -0.04 -0.02 -0.04 2.09 2.27 1xsbA20 GLU 30 HB3 0.30 0.04 -0.06 -0.04 1.99 2.23 1xsbA20 GLU 30 HG2 0.08 -0.11 -0.53 -0.04 2.34 1.73 1xsbA20 GLU 30 HG3 0.05 0.06 -0.41 -0.04 2.34 1.99 1xsbA20 PHE 31 H 0.23 0.41 0.30 -0.55 8.34 8.72 1xsbA20 PHE 31 HA 0.20 0.36 1.21 -0.75 4.62 5.64 1xsbA20 PHE 31 HB2 -0.02 -0.08 0.01 -0.04 3.15 3.02 1xsbA20 PHE 31 HB3 -0.01 0.06 0.11 -0.04 3.06 3.18 1xsbA20 PHE 31 HD2 0.11 0.08 -0.23 -0.04 7.28 7.20 1xsbA20 PHE 31 HE2 0.04 -0.08 -0.16 -0.04 7.38 7.14 1xsbA20 PHE 31 HZ 0.09 -0.03 -0.09 -0.04 7.32 7.25 1xsbA20 LEU 32 H -0.08 0.33 0.22 -0.55 8.37 8.29 1xsbA20 LEU 32 HA -1.50 0.12 0.64 -0.75 4.35 2.85 1xsbA20 LEU 32 HB2 -0.88 -0.00 0.03 -0.04 1.64 0.74 1xsbA20 LEU 32 HB3 -0.25 -0.06 0.18 -0.04 1.64 1.47 1xsbA20 LEU 32 HG -0.29 -0.02 -0.37 -0.04 1.64 0.93 1xsbA20 LEU 32 HD13 -0.71 -0.01 -0.05 -0.04 0.93 0.12 1xsbA20 LEU 32 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.70 1xsbA20 LEU 33 H -0.37 0.33 0.30 -0.55 8.37 8.08 1xsbA20 LEU 33 HA -0.01 0.14 0.83 -0.75 4.35 4.55 1xsbA20 LEU 33 HB2 -0.07 0.10 0.11 -0.04 1.64 1.75 1xsbA20 LEU 33 HB3 0.30 -0.01 -0.13 -0.04 1.64 1.76 1xsbA20 LEU 33 HG -0.02 0.07 -0.41 -0.04 1.64 1.23 1xsbA20 LEU 33 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.74 1xsbA20 LEU 33 HD23 0.11 -0.02 -0.19 -0.04 0.89 0.75 1xsbA20 LEU 34 H 0.03 0.22 -0.03 -0.55 8.37 8.04 1xsbA20 LEU 34 HA 0.11 0.20 1.01 -0.75 4.35 4.92 1xsbA20 LEU 34 HB2 -0.69 0.15 0.09 -0.04 1.64 1.15 1xsbA20 LEU 34 HB3 -0.55 0.01 0.02 -0.04 1.64 1.07 1xsbA20 LEU 34 HG -0.20 -0.13 -0.20 -0.04 1.64 1.07 1xsbA20 LEU 34 HD13 -0.44 0.00 -0.02 -0.04 0.93 0.43 1xsbA20 LEU 34 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.59 1xsbA20 GLN 35 H -0.09 0.98 0.46 -0.55 8.47 9.27 1xsbA20 GLN 35 HA -0.80 0.20 0.82 -0.75 4.36 3.83 1xsbA20 GLN 35 HB2 -2.53 -0.06 -0.03 -0.04 2.15 -0.51 1xsbA20 GLN 35 HB3 -0.61 -0.20 0.19 -0.04 2.02 1.36 1xsbA20 GLN 35 HG2 -0.55 0.18 -0.16 -0.04 2.40 1.84 1xsbA20 GLN 35 HG3 -1.51 0.21 -0.09 -0.04 2.39 0.97 1xsbA20 GLN 35 HE21 -0.35 0.12 0.01 -0.04 6.97 6.72 1xsbA20 GLN 35 HE22 -0.03 -0.08 -0.03 -0.04 7.69 7.51 1xsbA20 ALA 36 H -0.52 0.53 0.22 -0.55 8.40 8.08 1xsbA20 ALA 36 HA -0.32 0.26 0.60 -0.75 4.34 4.12 1xsbA20 ALA 36 HB3 -0.42 0.05 0.20 -0.04 1.41 1.20 1xsbA20 SER 37 H -0.16 0.64 0.30 -0.55 8.46 8.69 1xsbA20 SER 37 HA -0.03 0.06 0.49 -0.75 4.49 4.25 1xsbA20 SER 37 HB2 -0.01 -0.10 0.09 -0.04 3.95 3.89 1xsbA20 SER 37 HB3 -0.03 0.11 -0.22 -0.04 3.93 3.75 1xsbA20 ASP 38 H -0.07 0.05 -0.38 -0.55 8.40 7.45 1xsbA20 ASP 38 HA -0.00 0.22 0.68 -0.75 4.63 4.77 1xsbA20 ASP 38 HB2 -0.03 -0.11 0.14 -0.04 2.71 2.67 1xsbA20 ASP 38 HB3 -0.02 0.10 -0.17 -0.04 2.70 2.57 1xsbA20 GLY 39 H -0.10 0.13 0.14 -0.55 8.43 8.06 1xsbA20 GLY 39 HA2 -0.09 0.05 0.35 -0.51 4.01 3.82 1xsbA20 GLY 39 HA3 -0.04 0.06 0.59 -0.51 4.01 4.10 1xsbA20 ILE 40 H -0.03 0.12 0.17 -0.55 8.25 7.96 1xsbA20 ILE 40 HA -0.17 0.13 0.42 -0.75 4.18 3.81 1xsbA20 ILE 40 HB 0.05 0.06 0.13 -0.04 1.89 2.09 1xsbA20 ILE 40 HG12 0.14 -0.10 0.05 -0.04 1.49 1.55 1xsbA20 ILE 40 HG13 0.17 0.08 -0.42 -0.04 1.21 1.00 1xsbA20 ILE 40 HG23 -0.01 -0.00 0.06 -0.04 0.93 0.94 1xsbA20 ILE 40 HD13 0.10 0.01 0.01 -0.04 0.88 0.96 1xsbA20 HIS 41 H -0.27 0.05 -0.92 -0.55 8.41 6.72 1xsbA20 HIS 41 HA -0.20 0.20 0.22 -0.75 4.63 4.09 1xsbA20 HIS 41 HB2 -0.05 0.13 0.27 -0.04 3.26 3.58 1xsbA20 HIS 41 HB3 -0.22 -0.02 0.09 -0.04 3.20 3.01 1xsbA20 HIS 41 HD2 0.02 0.01 -0.20 -0.04 6.97 6.75 1xsbA20 HIS 41 HE1 -0.03 -0.05 -0.11 -0.04 7.75 7.52 1xsbA20 HIS 42 H 0.26 -0.09 -0.07 -0.55 8.41 7.97 1xsbA20 HIS 42 HA 0.17 0.15 0.43 -0.75 4.63 4.63 1xsbA20 HIS 42 HB2 0.33 0.05 0.10 -0.04 3.26 3.70 1xsbA20 HIS 42 HB3 0.24 -0.05 0.07 -0.04 3.20 3.42 1xsbA20 HIS 42 HD2 -0.08 0.08 -0.24 -0.04 6.97 6.68 1xsbA20 HIS 42 HE1 -0.06 0.01 0.04 -0.04 7.75 7.70 1xsbA20 TRP 43 H 0.53 0.20 0.15 -0.55 7.97 8.30 1xsbA20 TRP 43 HA -0.03 0.36 0.90 -0.75 4.62 5.10 1xsbA20 TRP 43 HB2 0.04 -0.06 -0.08 -0.04 3.23 3.09 1xsbA20 TRP 43 HB3 -0.01 -0.05 -0.14 -0.04 3.23 2.99 1xsbA20 TRP 43 HD1 0.08 0.02 0.08 -0.04 7.22 7.37 1xsbA20 TRP 43 HE1 0.05 0.02 -0.01 -0.04 10.20 10.22 1xsbA20 TRP 43 HE3 -0.02 -0.04 -0.49 -0.04 7.59 7.00 1xsbA20 TRP 43 HZ2 -0.00 -0.00 -0.08 -0.04 7.44 7.32 1xsbA20 TRP 43 HZ3 -0.04 -0.10 -0.41 -0.04 7.13 6.54 1xsbA20 TRP 43 HH2 -0.04 -0.01 -0.21 -0.04 7.19 6.90 1xsbA20 THR 44 H 0.11 0.72 0.31 -0.55 8.28 8.87 1xsbA20 THR 44 HA 0.09 0.08 0.67 -0.75 4.39 4.48 1xsbA20 THR 44 HB 0.13 0.08 -0.07 -0.04 4.32 4.42 1xsbA20 THR 44 HG23 0.05 0.01 0.03 -0.04 1.22 1.27 1xsbA20 PRO 45 HA -0.04 0.12 0.41 -0.51 4.44 4.43 1xsbA20 PRO 45 HB2 0.12 -0.09 -0.19 -0.04 2.28 2.08 1xsbA20 PRO 45 HB3 0.01 0.22 0.13 -0.04 2.02 2.34 1xsbA20 PRO 45 HG2 -0.34 -0.04 -0.03 -0.04 2.03 1.58 1xsbA20 PRO 45 HG3 -0.11 0.09 0.09 -0.04 2.03 2.06 1xsbA20 PRO 45 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 1xsbA20 PRO 45 HD3 -0.03 0.14 0.15 -0.04 3.65 3.88 1xsbA20 PRO 46 HA -0.07 0.07 0.34 -0.51 4.44 4.27 1xsbA20 PRO 46 HB2 0.04 -0.11 0.09 -0.04 2.28 2.26 1xsbA20 PRO 46 HB3 -0.01 0.15 -0.06 -0.04 2.02 2.06 1xsbA20 PRO 46 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 1xsbA20 PRO 46 HG3 -0.08 0.13 0.01 -0.04 2.03 2.05 1xsbA20 PRO 46 HD2 0.01 0.22 0.28 -0.04 3.68 4.15 1xsbA20 PRO 46 HD3 -0.09 0.12 0.16 -0.04 3.65 3.80 1xsbA20 LYS 47 H 0.13 0.17 0.24 -0.55 8.42 8.41 1xsbA20 LYS 47 HA 0.04 0.12 0.85 -0.75 4.32 4.57 1xsbA20 LYS 47 HB2 0.09 0.00 0.08 -0.04 1.87 2.00 1xsbA20 LYS 47 HB3 -0.03 -0.02 -0.09 -0.04 1.79 1.60 1xsbA20 LYS 47 HG2 0.11 -0.08 -0.17 -0.04 1.46 1.27 1xsbA20 LYS 47 HG3 0.18 0.31 -0.24 -0.04 1.46 1.67 1xsbA20 LYS 47 HD2 0.24 -0.05 -0.11 -0.04 1.69 1.73 1xsbA20 LYS 47 HD3 0.12 0.01 -0.08 -0.04 1.68 1.68 1xsbA20 LYS 47 HE2 0.05 -0.03 -0.10 -0.04 2.99 2.87 1xsbA20 LYS 47 HE3 -0.01 -0.00 -0.11 -0.04 2.99 2.83 1xsbA20 GLY 48 H -0.07 0.31 0.12 -0.55 8.43 8.25 1xsbA20 GLY 48 HA2 -0.07 0.13 0.70 -0.51 4.01 4.27 1xsbA20 GLY 48 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 1xsbA20 HIS 49 H 0.09 0.14 0.16 -0.55 8.41 8.26 1xsbA20 HIS 49 HA -0.00 0.22 1.03 -0.75 4.63 5.13 1xsbA20 HIS 49 HB2 0.00 -0.06 0.10 -0.04 3.26 3.26 1xsbA20 HIS 49 HB3 -0.01 0.12 0.03 -0.04 3.20 3.31 1xsbA20 HIS 49 HD2 -0.02 0.10 -0.05 -0.04 6.97 6.95 1xsbA20 HIS 49 HE1 0.00 -0.00 -0.08 -0.04 7.75 7.62 1xsbA20 VAL 50 H 0.06 0.32 0.13 -0.55 8.24 8.20 1xsbA20 VAL 50 HA 0.04 -0.01 0.68 -0.75 4.13 4.08 1xsbA20 VAL 50 HB 0.03 -0.02 0.02 -0.04 2.12 2.12 1xsbA20 VAL 50 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1xsbA20 VAL 50 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.71 1xsbA20 GLU 51 H 0.02 0.01 0.12 -0.55 8.60 8.21 1xsbA20 GLU 51 HA 0.02 0.11 0.37 -0.75 4.29 4.04 1xsbA20 GLU 51 HB2 0.01 -0.04 0.12 -0.04 2.09 2.15 1xsbA20 GLU 51 HB3 0.01 -0.10 0.00 -0.04 1.99 1.86 1xsbA20 GLU 51 HG2 0.01 0.06 0.10 -0.04 2.34 2.46 1xsbA20 GLU 51 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1xsbA20 PRO 52 HA 0.01 0.20 0.49 -0.51 4.44 4.63 1xsbA20 PRO 52 HB2 0.00 0.05 0.07 -0.04 2.28 2.36 1xsbA20 PRO 52 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1xsbA20 PRO 52 HG2 0.00 -0.09 0.16 -0.04 2.03 2.06 1xsbA20 PRO 52 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 1xsbA20 PRO 52 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 1xsbA20 PRO 52 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 1xsbA20 GLY 53 H 0.00 0.12 0.05 -0.55 8.43 8.06 1xsbA20 GLY 53 HA2 0.00 0.17 0.47 -0.51 4.01 4.14 1xsbA20 GLY 53 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 1xsbA20 GLU 54 H 0.00 0.08 -1.43 -0.55 8.60 6.71 1xsbA20 GLU 54 HA -0.01 0.07 0.59 -0.75 4.29 4.19 1xsbA20 GLU 54 HB2 0.00 -0.08 -0.07 -0.04 2.09 1.91 1xsbA20 GLU 54 HB3 0.01 0.17 -0.12 -0.04 1.99 2.01 1xsbA20 GLU 54 HG2 -0.01 0.10 -0.01 -0.04 2.34 2.39 1xsbA20 GLU 54 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1xsbA20 ASP 55 H -0.02 0.04 0.10 -0.55 8.40 7.97 1xsbA20 ASP 55 HA -0.02 0.21 0.48 -0.75 4.63 4.54 1xsbA20 ASP 55 HB2 -0.04 0.13 0.10 -0.04 2.71 2.86 1xsbA20 ASP 55 HB3 -0.06 -0.19 0.03 -0.04 2.70 2.44 1xsbA20 ASP 56 H -0.02 0.15 0.14 -0.55 8.40 8.13 1xsbA20 ASP 56 HA 0.06 0.21 0.47 -0.75 4.63 4.61 1xsbA20 ASP 56 HB2 0.11 -0.11 0.17 -0.04 2.71 2.83 1xsbA20 ASP 56 HB3 0.35 0.07 0.01 -0.04 2.70 3.08 1xsbA20 LEU 57 H -0.29 0.13 0.06 -0.55 8.37 7.71 1xsbA20 LEU 57 HA -0.61 0.17 0.37 -0.75 4.35 3.52 1xsbA20 LEU 57 HB2 -1.36 0.08 0.08 -0.04 1.64 0.40 1xsbA20 LEU 57 HB3 -0.47 -0.04 0.07 -0.04 1.64 1.15 1xsbA20 LEU 57 HG -0.34 -0.07 -0.27 -0.04 1.64 0.92 1xsbA20 LEU 57 HD13 -0.76 0.01 -0.01 -0.04 0.93 0.13 1xsbA20 LEU 57 HD23 -0.51 0.02 -0.05 -0.04 0.89 0.32 1xsbA20 GLU 58 H -0.16 0.06 -0.31 -0.55 8.60 7.65 1xsbA20 GLU 58 HA -0.08 0.03 0.32 -0.75 4.29 3.81 1xsbA20 GLU 58 HB2 -0.05 -0.01 -0.00 -0.04 2.09 1.98 1xsbA20 GLU 58 HB3 -0.04 0.05 -0.03 -0.04 1.99 1.94 1xsbA20 GLU 58 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 1xsbA20 GLU 58 HG3 -0.06 0.04 0.02 -0.04 2.34 2.30 1xsbA20 THR 59 H -0.03 0.30 -0.59 -0.55 8.28 7.41 1xsbA20 THR 59 HA 0.00 -0.02 0.32 -0.75 4.39 3.94 1xsbA20 THR 59 HB 0.03 0.23 0.08 -0.04 4.32 4.62 1xsbA20 THR 59 HG23 0.02 0.03 -0.40 -0.04 1.22 0.83 1xsbA20 ALA 60 H 0.02 0.29 -0.36 -0.55 8.40 7.80 1xsbA20 ALA 60 HA 0.07 0.22 0.27 -0.75 4.34 4.14 1xsbA20 ALA 60 HB3 0.17 0.02 -0.16 -0.04 1.41 1.40 1xsbA20 LEU 61 H -0.03 0.63 -0.12 -0.55 8.37 8.30 1xsbA20 LEU 61 HA 0.00 0.00 0.37 -0.75 4.35 3.97 1xsbA20 LEU 61 HB2 -0.04 0.08 0.22 -0.04 1.64 1.85 1xsbA20 LEU 61 HB3 -0.03 -0.19 0.05 -0.04 1.64 1.43 1xsbA20 LEU 61 HG -0.10 0.31 -0.12 -0.04 1.64 1.68 1xsbA20 LEU 61 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 1xsbA20 LEU 61 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 1xsbA20 ARG 62 H -0.01 1.04 0.05 -0.55 8.46 8.98 1xsbA20 ARG 62 HA -0.01 -0.04 0.40 -0.75 4.34 3.94 1xsbA20 ARG 62 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.88 1xsbA20 ARG 62 HB3 0.00 0.10 0.09 -0.04 1.80 1.95 1xsbA20 ARG 62 HG2 0.00 0.00 -0.16 -0.04 1.67 1.48 1xsbA20 ARG 62 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.62 1xsbA20 ARG 62 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1xsbA20 ARG 62 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 1xsbA20 ALA 63 H 0.01 0.63 -0.28 -0.55 8.40 8.22 1xsbA20 ALA 63 HA 0.02 -0.03 0.42 -0.75 4.34 3.99 1xsbA20 ALA 63 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 1xsbA20 THR 64 H 0.02 0.53 -0.30 -0.55 8.28 7.98 1xsbA20 THR 64 HA 0.01 -0.02 0.39 -0.75 4.39 4.02 1xsbA20 THR 64 HB 0.01 0.05 0.22 -0.04 4.32 4.56 1xsbA20 THR 64 HG23 0.02 -0.05 -0.13 -0.04 1.22 1.03 1xsbA20 GLN 65 H 0.00 0.37 -0.18 -0.55 8.47 8.11 1xsbA20 GLN 65 HA -0.01 -0.13 0.42 -0.75 4.36 3.88 1xsbA20 GLN 65 HB2 -0.01 -0.04 -0.60 -0.04 2.15 1.45 1xsbA20 GLN 65 HB3 -0.01 0.05 -0.08 -0.04 2.02 1.94 1xsbA20 GLN 65 HG2 -0.01 -0.06 -0.13 -0.04 2.40 2.16 1xsbA20 GLN 65 HG3 -0.01 0.10 -0.26 -0.04 2.39 2.18 1xsbA20 GLN 65 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.78 1xsbA20 GLN 65 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1xsbA20 GLU 66 H 0.00 0.48 -0.10 -0.55 8.60 8.44 1xsbA20 GLU 66 HA -0.01 0.03 0.40 -0.75 4.29 3.97 1xsbA20 GLU 66 HB2 0.01 0.03 0.16 -0.04 2.09 2.26 1xsbA20 GLU 66 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 1xsbA20 GLU 66 HG2 -0.00 0.16 0.14 -0.04 2.34 2.59 1xsbA20 GLU 66 HG3 0.00 -0.08 -0.01 -0.04 2.34 2.22 1xsbA20 GLU 67 H 0.01 0.66 -0.18 -0.55 8.60 8.54 1xsbA20 GLU 67 HA 0.05 0.01 0.79 -0.75 4.29 4.39 1xsbA20 GLU 67 HB2 0.01 0.12 0.07 -0.04 2.09 2.25 1xsbA20 GLU 67 HB3 0.07 -0.09 0.18 -0.04 1.99 2.11 1xsbA20 GLU 67 HG2 0.11 -0.10 -0.02 -0.04 2.34 2.29 1xsbA20 GLU 67 HG3 0.05 -0.02 -0.04 -0.04 2.34 2.28 1xsbA20 ALA 68 H -0.02 -0.14 -0.51 -0.55 8.40 7.18 1xsbA20 ALA 68 HA -0.09 0.09 0.65 -0.75 4.34 4.23 1xsbA20 ALA 68 HB3 -0.07 -0.10 0.03 -0.04 1.41 1.24 1xsbA20 GLY 69 H -0.02 0.13 0.33 -0.55 8.43 8.32 1xsbA20 GLY 69 HA2 -0.02 0.07 0.41 -0.51 4.01 3.96 1xsbA20 GLY 69 HA3 -0.02 0.04 0.67 -0.51 4.01 4.18 1xsbA20 ILE 70 H -0.02 0.21 -0.36 -0.55 8.25 7.53 1xsbA20 ILE 70 HA -0.01 0.11 0.79 -0.75 4.18 4.32 1xsbA20 ILE 70 HB 0.02 -0.03 -0.12 -0.04 1.89 1.71 1xsbA20 ILE 70 HG12 0.02 0.03 -0.16 -0.04 1.49 1.35 1xsbA20 ILE 70 HG13 -0.00 0.08 -0.28 -0.04 1.21 0.96 1xsbA20 ILE 70 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1xsbA20 ILE 70 HD13 0.12 -0.02 -0.11 -0.04 0.88 0.82 1xsbA20 GLU 71 H -0.01 0.16 0.12 -0.55 8.60 8.32 1xsbA20 GLU 71 HA -0.01 0.32 0.86 -0.75 4.29 4.71 1xsbA20 GLU 71 HB2 -0.01 0.12 -0.05 -0.04 2.09 2.11 1xsbA20 GLU 71 HB3 -0.02 0.05 0.03 -0.04 1.99 2.02 1xsbA20 GLU 71 HG2 -0.02 -0.61 -0.18 -0.04 2.34 1.49 1xsbA20 GLU 71 HG3 -0.02 -0.08 0.10 -0.04 2.34 2.29 1xsbA20 ALA 72 H -0.02 0.20 0.10 -0.55 8.40 8.13 1xsbA20 ALA 72 HA -0.02 0.06 0.25 -0.75 4.34 3.88 1xsbA20 ALA 72 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1xsbA20 GLY 73 H -0.02 -0.01 -0.40 -0.55 8.43 7.45 1xsbA20 GLY 73 HA2 -0.02 0.10 0.40 -0.51 4.01 3.97 1xsbA20 GLY 73 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.72 1xsbA20 GLN 74 H -0.02 0.47 -0.29 -0.55 8.47 8.08 1xsbA20 GLN 74 HA -0.04 0.13 0.80 -0.75 4.36 4.50 1xsbA20 GLN 74 HB2 -0.02 -0.14 0.16 -0.04 2.15 2.11 1xsbA20 GLN 74 HB3 -0.04 -0.05 0.18 -0.04 2.02 2.07 1xsbA20 GLN 74 HG2 -0.03 0.05 -0.00 -0.04 2.40 2.38 1xsbA20 GLN 74 HG3 -0.02 -0.10 -0.02 -0.04 2.39 2.20 1xsbA20 GLN 74 HE21 -0.02 -0.05 0.02 -0.04 6.97 6.88 1xsbA20 GLN 74 HE22 -0.02 0.11 0.07 -0.04 7.69 7.80 1xsbA20 LEU 75 H -0.03 0.33 -0.20 -0.55 8.37 7.93 1xsbA20 LEU 75 HA -0.06 0.35 0.90 -0.75 4.35 4.79 1xsbA20 LEU 75 HB2 -0.02 -0.13 -0.21 -0.04 1.64 1.24 1xsbA20 LEU 75 HB3 -0.04 -0.05 -0.49 -0.04 1.64 1.02 1xsbA20 LEU 75 HG -0.01 0.06 -0.48 -0.04 1.64 1.17 1xsbA20 LEU 75 HD13 0.01 -0.05 -0.50 -0.04 0.93 0.34 1xsbA20 LEU 75 HD23 0.03 0.02 -0.39 -0.04 0.89 0.50 1xsbA20 THR 76 H -0.08 -0.12 0.13 -0.55 8.28 7.66 1xsbA20 THR 76 HA -0.00 0.18 0.89 -0.75 4.39 4.71 1xsbA20 THR 76 HB -0.04 -0.05 0.18 -0.04 4.32 4.37 1xsbA20 THR 76 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 1xsbA20 ILE 77 H 0.01 0.14 0.05 -0.55 8.25 7.91 1xsbA20 ILE 77 HA 0.14 0.26 0.63 -0.75 4.18 4.45 1xsbA20 ILE 77 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 1xsbA20 ILE 77 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.45 1xsbA20 ILE 77 HG13 -0.08 -0.05 -0.03 -0.04 1.21 1.01 1xsbA20 ILE 77 HG23 0.03 0.03 -0.08 -0.04 0.93 0.87 1xsbA20 ILE 77 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 1xsbA20 ILE 78 H 0.26 0.84 0.40 -0.55 8.25 9.19 1xsbA20 ILE 78 HA 0.18 0.07 0.66 -0.75 4.18 4.33 1xsbA20 ILE 78 HB 0.30 0.03 0.12 -0.04 1.89 2.31 1xsbA20 ILE 78 HG12 0.23 -0.02 -0.00 -0.04 1.49 1.66 1xsbA20 ILE 78 HG13 0.22 -0.00 0.07 -0.04 1.21 1.46 1xsbA20 ILE 78 HG23 0.14 0.01 -0.17 -0.04 0.93 0.88 1xsbA20 ILE 78 HD13 0.30 0.03 -0.11 -0.04 0.88 1.05 1xsbA20 GLU 79 H 0.16 0.15 0.21 -0.55 8.60 8.57 1xsbA20 GLU 79 HA 0.18 0.14 0.80 -0.75 4.29 4.66 1xsbA20 GLU 79 HB2 0.12 0.02 0.10 -0.04 2.09 2.28 1xsbA20 GLU 79 HB3 0.11 -0.02 0.06 -0.04 1.99 2.10 1xsbA20 GLU 79 HG2 0.07 -0.00 -0.09 -0.04 2.34 2.28 1xsbA20 GLU 79 HG3 0.08 0.08 -0.06 -0.04 2.34 2.40 1xsbA20 GLY 80 H 0.11 0.16 0.09 -0.55 8.43 8.25 1xsbA20 GLY 80 HA2 0.10 0.00 0.33 -0.51 4.01 3.94 1xsbA20 GLY 80 HA3 0.26 0.23 0.78 -0.51 4.01 4.77 1xsbA20 PHE 81 H -0.12 0.13 -0.43 -0.55 8.34 7.37 1xsbA20 PHE 81 HA -0.53 0.19 0.87 -0.75 4.62 4.39 1xsbA20 PHE 81 HB2 -1.55 0.04 -0.08 -0.04 3.15 1.51 1xsbA20 PHE 81 HB3 -0.40 -0.04 0.06 -0.04 3.06 2.65 1xsbA20 PHE 81 HD2 -0.19 -0.00 -0.15 -0.04 7.28 6.90 1xsbA20 PHE 81 HE2 -0.05 0.03 -0.22 -0.04 7.38 7.10 1xsbA20 PHE 81 HZ -0.06 -0.03 -0.11 -0.04 7.32 7.08 1xsbA20 LYS 82 H -0.89 0.26 0.11 -0.55 8.42 7.35 1xsbA20 LYS 82 HA -0.61 0.19 0.70 -0.75 4.32 3.85 1xsbA20 LYS 82 HB2 -0.15 -0.03 -0.37 -0.04 1.87 1.28 1xsbA20 LYS 82 HB3 -0.26 -0.00 -0.03 -0.04 1.79 1.46 1xsbA20 LYS 82 HG2 -0.61 -0.05 -0.07 -0.04 1.46 0.69 1xsbA20 LYS 82 HG3 -0.92 0.07 0.06 -0.04 1.46 0.63 1xsbA20 LYS 82 HD2 0.25 -0.05 -0.06 -0.04 1.69 1.79 1xsbA20 LYS 82 HD3 0.16 -0.01 -0.07 -0.04 1.68 1.72 1xsbA20 LYS 82 HE2 -0.17 0.00 -0.14 -0.04 2.99 2.64 1xsbA20 LYS 82 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1xsbA20 ARG 83 H -0.49 0.33 0.22 -0.55 8.46 7.96 1xsbA20 ARG 83 HA -0.26 0.09 0.62 -0.75 4.34 4.04 1xsbA20 ARG 83 HB2 -0.43 0.10 -0.16 -0.04 1.90 1.38 1xsbA20 ARG 83 HB3 -0.16 -0.04 -0.01 -0.04 1.80 1.54 1xsbA20 ARG 83 HG2 -0.04 0.02 -0.24 -0.04 1.67 1.37 1xsbA20 ARG 83 HG3 -0.11 0.01 0.11 -0.04 1.67 1.63 1xsbA20 ARG 83 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1xsbA20 ARG 83 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.08 1xsbA20 GLU 84 H -0.14 0.19 0.17 -0.55 8.60 8.27 1xsbA20 GLU 84 HA -0.16 0.43 1.34 -0.75 4.29 5.15 1xsbA20 GLU 84 HB2 -0.16 -0.02 -0.52 -0.04 2.09 1.35 1xsbA20 GLU 84 HB3 -0.19 -0.09 -0.14 -0.04 1.99 1.53 1xsbA20 GLU 84 HG2 -0.07 -0.01 -0.39 -0.04 2.34 1.83 1xsbA20 GLU 84 HG3 -0.09 0.02 -0.12 -0.04 2.34 2.11 1xsbA20 LEU 85 H -0.02 0.59 0.37 -0.55 8.37 8.77 1xsbA20 LEU 85 HA 0.10 0.11 0.80 -0.75 4.35 4.61 1xsbA20 LEU 85 HB2 0.31 -0.01 0.15 -0.04 1.64 2.05 1xsbA20 LEU 85 HB3 0.31 -0.04 0.03 -0.04 1.64 1.90 1xsbA20 LEU 85 HG 0.40 0.06 0.02 -0.04 1.64 2.09 1xsbA20 LEU 85 HD13 0.19 0.01 -0.17 -0.04 0.93 0.92 1xsbA20 LEU 85 HD23 0.12 -0.01 -0.29 -0.04 0.89 0.67 1xsbA20 ASN 86 H 0.10 0.19 0.20 -0.55 8.53 8.47 1xsbA20 ASN 86 HA -0.16 0.48 1.06 -0.75 4.76 5.38 1xsbA20 ASN 86 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1xsbA20 ASN 86 HB3 -0.04 0.00 -0.08 -0.04 2.79 2.63 1xsbA20 ASN 86 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.92 1xsbA20 ASN 86 HD22 -0.05 -0.01 -0.10 -0.04 7.74 7.54 1xsbA20 TYR 87 H -0.47 0.41 0.27 -0.55 8.29 7.95 1xsbA20 TYR 87 HA 0.01 0.10 0.51 -0.75 4.56 4.43 1xsbA20 TYR 87 HB2 0.03 0.00 -0.04 -0.04 3.06 3.01 1xsbA20 TYR 87 HB3 0.02 0.15 -0.12 -0.04 2.98 2.99 1xsbA20 TYR 87 HD2 0.02 -0.04 -0.46 -0.04 7.15 6.62 1xsbA20 TYR 87 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1xsbA20 VAL 88 H 0.15 0.24 0.04 -0.55 8.24 8.11 1xsbA20 VAL 88 HA 0.02 0.35 0.78 -0.75 4.13 4.52 1xsbA20 VAL 88 HB 0.01 -0.02 -0.24 -0.04 2.12 1.83 1xsbA20 VAL 88 HG13 0.05 0.03 0.03 -0.04 0.97 1.03 1xsbA20 VAL 88 HG23 0.02 0.00 -0.56 -0.04 0.95 0.37 1xsbA20 ALA 89 H 0.16 0.24 0.03 -0.55 8.40 8.28 1xsbA20 ALA 89 HA 0.12 0.12 0.43 -0.75 4.34 4.26 1xsbA20 ALA 89 HB3 0.11 0.02 0.13 -0.04 1.41 1.64 1xsbA20 ARG 90 H 0.05 0.08 0.11 -0.55 8.46 8.14 1xsbA20 ARG 90 HA 0.03 0.11 0.42 -0.75 4.34 4.14 1xsbA20 ARG 90 HB2 0.01 0.06 0.04 -0.04 1.90 1.98 1xsbA20 ARG 90 HB3 0.02 -0.01 0.14 -0.04 1.80 1.91 1xsbA20 ARG 90 HG2 0.03 -0.23 0.16 -0.04 1.67 1.58 1xsbA20 ARG 90 HG3 0.01 0.11 -0.11 -0.04 1.67 1.64 1xsbA20 ARG 90 HD2 0.02 0.00 0.04 -0.04 3.22 3.24 1xsbA20 ARG 90 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1xsbA20 ASN 91 H 0.02 -0.21 -0.06 -0.55 8.53 7.73 1xsbA20 ASN 91 HA 0.02 0.15 0.21 -0.75 4.76 4.38 1xsbA20 ASN 91 HB2 0.01 0.22 -0.26 -0.04 2.88 2.81 1xsbA20 ASN 91 HB3 0.01 -0.06 -0.12 -0.04 2.79 2.58 1xsbA20 ASN 91 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1xsbA20 ASN 91 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 1xsbA20 LYS 92 H 0.02 -0.18 0.02 -0.55 8.42 7.72 1xsbA20 LYS 92 HA -0.01 0.28 0.90 -0.75 4.32 4.74 1xsbA20 LYS 92 HB2 0.00 -0.09 -0.08 -0.04 1.87 1.66 1xsbA20 LYS 92 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.73 1xsbA20 LYS 92 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1xsbA20 LYS 92 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 1xsbA20 LYS 92 HD2 -0.00 0.22 0.04 -0.04 1.69 1.91 1xsbA20 LYS 92 HD3 -0.00 -0.07 -0.14 -0.04 1.68 1.42 1xsbA20 LYS 92 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1xsbA20 LYS 92 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xsbA20 PRO 93 HA -0.08 0.14 0.22 -0.51 4.44 4.20 1xsbA20 PRO 93 HB2 -0.06 0.07 -0.11 -0.04 2.28 2.15 1xsbA20 PRO 93 HB3 -0.03 0.01 -0.06 -0.04 2.02 1.90 1xsbA20 PRO 93 HG2 -0.03 -0.06 0.22 -0.04 2.03 2.12 1xsbA20 PRO 93 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1xsbA20 PRO 93 HD2 -0.02 0.08 0.25 -0.04 3.68 3.96 1xsbA20 PRO 93 HD3 -0.01 0.22 0.10 -0.04 3.65 3.92 1xsbA20 LYS 94 H -0.33 0.54 0.38 -0.55 8.42 8.46 1xsbA20 LYS 94 HA -0.12 0.26 1.08 -0.75 4.32 4.78 1xsbA20 LYS 94 HB2 -0.43 -0.04 0.15 -0.04 1.87 1.51 1xsbA20 LYS 94 HB3 -0.18 0.05 -0.09 -0.04 1.79 1.53 1xsbA20 LYS 94 HG2 -0.04 0.03 -0.14 -0.04 1.46 1.27 1xsbA20 LYS 94 HG3 -0.11 0.04 -0.22 -0.04 1.46 1.13 1xsbA20 LYS 94 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1xsbA20 LYS 94 HD3 -0.08 -0.04 -0.02 -0.04 1.68 1.51 1xsbA20 LYS 94 HE2 -0.05 -0.02 -0.10 -0.04 2.99 2.78 1xsbA20 LYS 94 HE3 -0.06 0.07 -0.15 -0.04 2.99 2.81 1xsbA20 THR 95 H -0.11 0.61 0.29 -0.55 8.28 8.52 1xsbA20 THR 95 HA -0.14 0.18 0.83 -0.75 4.39 4.51 1xsbA20 THR 95 HB -0.07 0.04 0.20 -0.04 4.32 4.45 1xsbA20 THR 95 HG23 -0.09 -0.02 -0.18 -0.04 1.22 0.89 1xsbA20 VAL 96 H -0.15 0.66 0.23 -0.55 8.24 8.43 1xsbA20 VAL 96 HA -0.24 0.33 0.92 -0.75 4.13 4.38 1xsbA20 VAL 96 HB -0.12 -0.12 0.22 -0.04 2.12 2.05 1xsbA20 VAL 96 HG13 -0.76 -0.01 -0.20 -0.04 0.97 -0.04 1xsbA20 VAL 96 HG23 -0.13 -0.02 -0.28 -0.04 0.95 0.48 1xsbA20 ILE 97 H -0.26 0.47 0.32 -0.55 8.25 8.23 1xsbA20 ILE 97 HA -0.39 0.12 0.74 -0.75 4.18 3.90 1xsbA20 ILE 97 HB -0.19 -0.02 0.16 -0.04 1.89 1.79 1xsbA20 ILE 97 HG12 -0.16 -0.02 -0.15 -0.04 1.49 1.11 1xsbA20 ILE 97 HG13 -0.03 0.01 0.01 -0.04 1.21 1.16 1xsbA20 ILE 97 HG23 -1.24 -0.01 -0.13 -0.04 0.93 -0.49 1xsbA20 ILE 97 HD13 -0.16 -0.00 -0.11 -0.04 0.88 0.56 1xsbA20 TYR 98 H -0.31 0.55 0.33 -0.55 8.29 8.31 1xsbA20 TYR 98 HA 0.03 0.28 0.99 -0.75 4.56 5.11 1xsbA20 TYR 98 HB2 0.00 0.08 0.13 -0.04 3.06 3.24 1xsbA20 TYR 98 HB3 0.06 -0.03 -0.12 -0.04 2.98 2.86 1xsbA20 TYR 98 HD2 0.04 0.02 -0.23 -0.04 7.15 6.94 1xsbA20 TYR 98 HE2 0.04 -0.01 -0.18 -0.04 6.85 6.66 1xsbA20 TRP 99 H 0.48 0.23 0.26 -0.55 7.97 8.39 1xsbA20 TRP 99 HA 0.26 0.26 0.97 -0.75 4.62 5.35 1xsbA20 TRP 99 HB2 0.11 -0.05 0.10 -0.04 3.23 3.35 1xsbA20 TRP 99 HB3 0.11 0.09 0.02 -0.04 3.23 3.42 1xsbA20 TRP 99 HD1 0.08 0.19 0.14 -0.04 7.22 7.59 1xsbA20 TRP 99 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 1xsbA20 TRP 99 HE3 0.04 0.13 -0.07 -0.04 7.59 7.64 1xsbA20 TRP 99 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 1xsbA20 TRP 99 HZ3 -0.03 0.08 -0.18 -0.04 7.13 6.96 1xsbA20 TRP 99 HH2 -0.02 -0.03 -0.11 -0.04 7.19 6.98 1xsbA20 LEU 100 H 0.28 0.20 0.20 -0.55 8.37 8.51 1xsbA20 LEU 100 HA 0.25 0.27 0.67 -0.75 4.35 4.79 1xsbA20 LEU 100 HB2 0.23 -0.04 0.09 -0.04 1.64 1.87 1xsbA20 LEU 100 HB3 0.06 0.04 0.06 -0.04 1.64 1.75 1xsbA20 LEU 100 HG -0.08 0.02 0.15 -0.04 1.64 1.69 1xsbA20 LEU 100 HD13 -0.54 -0.00 0.02 -0.04 0.93 0.37 1xsbA20 LEU 100 HD23 -0.78 0.00 -0.14 -0.04 0.89 -0.08 1xsbA20 ALA 101 H 0.40 0.57 0.50 -0.55 8.40 9.32 1xsbA20 ALA 101 HA 0.10 0.39 0.80 -0.75 4.34 4.88 1xsbA20 ALA 101 HB3 0.08 -0.02 -0.26 -0.04 1.41 1.17 1xsbA20 GLU 102 H -0.20 0.04 0.19 -0.55 8.60 8.08 1xsbA20 GLU 102 HA -0.73 0.36 1.04 -0.75 4.29 4.21 1xsbA20 GLU 102 HB2 -1.21 0.03 0.01 -0.04 2.09 0.88 1xsbA20 GLU 102 HB3 -0.27 -0.05 0.17 -0.04 1.99 1.80 1xsbA20 GLU 102 HG2 -0.20 0.16 -0.28 -0.04 2.34 1.97 1xsbA20 GLU 102 HG3 -0.36 0.00 0.32 -0.04 2.34 2.27 1xsbA20 VAL 103 H -0.12 0.13 -0.03 -0.55 8.24 7.68 1xsbA20 VAL 103 HA -0.07 0.27 0.71 -0.75 4.13 4.30 1xsbA20 VAL 103 HB -0.03 0.01 0.05 -0.04 2.12 2.11 1xsbA20 VAL 103 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.93 1xsbA20 VAL 103 HG23 -0.13 0.10 -0.05 -0.04 0.95 0.83 1xsbA20 LYS 104 H -0.10 0.60 0.33 -0.55 8.42 8.70 1xsbA20 LYS 104 HA -0.11 0.06 0.39 -0.75 4.32 3.90 1xsbA20 LYS 104 HB2 -0.13 -0.07 0.03 -0.04 1.87 1.66 1xsbA20 LYS 104 HB3 -0.09 -0.02 0.09 -0.04 1.79 1.73 1xsbA20 LYS 104 HG2 -0.08 0.14 0.25 -0.04 1.46 1.74 1xsbA20 LYS 104 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.42 1xsbA20 LYS 104 HD2 -0.08 -0.06 -0.09 -0.04 1.69 1.43 1xsbA20 LYS 104 HD3 -0.07 0.15 -0.14 -0.04 1.68 1.58 1xsbA20 LYS 104 HE2 -0.04 -0.01 -0.22 -0.04 2.99 2.68 1xsbA20 LYS 104 HE3 -0.04 0.14 -0.13 -0.04 2.99 2.91 1xsbA20 ASP 105 H -0.20 0.09 -0.12 -0.55 8.40 7.62 1xsbA20 ASP 105 HA -0.76 0.19 0.89 -0.75 4.63 4.20 1xsbA20 ASP 105 HB2 -0.22 0.01 0.04 -0.04 2.71 2.50 1xsbA20 ASP 105 HB3 -0.27 -0.07 -0.14 -0.04 2.70 2.18 1xsbA20 TYR 106 H -1.99 0.17 0.13 -0.55 8.29 6.06 1xsbA20 TYR 106 HA -0.55 0.13 0.40 -0.75 4.56 3.78 1xsbA20 TYR 106 HB2 -0.25 0.03 -0.02 -0.04 3.06 2.78 1xsbA20 TYR 106 HB3 -0.31 0.05 0.06 -0.04 2.98 2.74 1xsbA20 TYR 106 HD2 -0.14 0.04 0.03 -0.04 7.15 7.03 1xsbA20 TYR 106 HE2 -0.07 0.04 0.06 -0.04 6.85 6.83 1xsbA20 ASP 107 H -0.14 0.03 -0.08 -0.55 8.40 7.66 1xsbA20 ASP 107 HA -0.06 0.18 0.52 -0.75 4.63 4.52 1xsbA20 ASP 107 HB2 0.02 0.04 0.10 -0.04 2.71 2.84 1xsbA20 ASP 107 HB3 0.04 -0.03 0.04 -0.04 2.70 2.72 1xsbA20 VAL 108 H -0.23 0.12 -1.37 -0.55 8.24 6.21 1xsbA20 VAL 108 HA -0.10 -0.12 0.22 -0.75 4.13 3.38 1xsbA20 VAL 108 HB -0.14 -0.12 0.11 -0.04 2.12 1.92 1xsbA20 VAL 108 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.79 1xsbA20 VAL 108 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.87 1xsbA20 GLU 109 H -0.03 -0.03 0.12 -0.55 8.60 8.11 1xsbA20 GLU 109 HA 0.01 0.07 0.44 -0.75 4.29 4.05 1xsbA20 GLU 109 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 1xsbA20 GLU 109 HB3 -0.02 -0.08 0.14 -0.04 1.99 2.00 1xsbA20 GLU 109 HG2 -0.02 -0.01 -0.18 -0.04 2.34 2.09 1xsbA20 GLU 109 HG3 -0.01 0.03 -0.36 -0.04 2.34 1.95 1xsbA20 ILE 110 H -0.01 0.10 0.13 -0.55 8.25 7.92 1xsbA20 ILE 110 HA -0.14 0.41 0.97 -0.75 4.18 4.67 1xsbA20 ILE 110 HB -0.41 -0.07 0.12 -0.04 1.89 1.49 1xsbA20 ILE 110 HG12 -0.08 0.22 -0.40 -0.04 1.49 1.20 1xsbA20 ILE 110 HG13 -0.93 -0.09 -0.12 -0.04 1.21 0.02 1xsbA20 ILE 110 HG23 -0.80 -0.01 -0.17 -0.04 0.93 -0.10 1xsbA20 ILE 110 HD13 -0.07 0.03 -0.11 -0.04 0.88 0.69 1xsbA20 ARG 111 H -0.06 1.45 -0.14 -0.55 8.46 9.15 1xsbA20 ARG 111 HA 0.01 0.10 0.80 -0.75 4.34 4.49 1xsbA20 ARG 111 HB2 -0.02 -0.02 -0.24 -0.04 1.90 1.58 1xsbA20 ARG 111 HB3 -0.01 0.05 -0.17 -0.04 1.80 1.64 1xsbA20 ARG 111 HG2 -0.01 -0.04 -0.08 -0.04 1.67 1.51 1xsbA20 ARG 111 HG3 0.00 -0.00 -0.06 -0.04 1.67 1.57 1xsbA20 ARG 111 HD2 0.00 0.26 -0.59 -0.04 3.22 2.85 1xsbA20 ARG 111 HD3 -0.02 -0.03 -0.61 -0.04 3.22 2.52 1xsbA20 LEU 112 H 0.04 0.14 0.01 -0.55 8.37 8.01 1xsbA20 LEU 112 HA 0.04 0.28 0.63 -0.75 4.35 4.55 1xsbA20 LEU 112 HB2 0.10 0.03 -0.11 -0.04 1.64 1.62 1xsbA20 LEU 112 HB3 0.13 -0.01 -0.21 -0.04 1.64 1.51 1xsbA20 LEU 112 HG 0.13 0.01 -0.22 -0.04 1.64 1.52 1xsbA20 LEU 112 HD13 0.25 -0.02 -0.51 -0.04 0.93 0.62 1xsbA20 LEU 112 HD23 -0.03 -0.01 -0.45 -0.04 0.89 0.37 1xsbA20 SER 113 H 0.12 0.09 0.21 -0.55 8.46 8.34 1xsbA20 SER 113 HA -0.05 0.19 0.78 -0.75 4.49 4.66 1xsbA20 SER 113 HB2 0.07 -0.09 0.13 -0.04 3.95 4.01 1xsbA20 SER 113 HB3 -0.06 -0.11 0.16 -0.04 3.93 3.89 1xsbA20 HIS 114 H -0.25 0.14 0.17 -0.55 8.41 7.92 1xsbA20 HIS 114 HA -0.00 0.13 0.32 -0.75 4.63 4.33 1xsbA20 HIS 114 HB2 -0.01 -0.06 0.09 -0.04 3.26 3.24 1xsbA20 HIS 114 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 1xsbA20 HIS 114 HD2 0.01 0.08 0.02 -0.04 6.97 7.03 1xsbA20 HIS 114 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 1xsbA20 GLU 115 H 0.03 -0.04 -0.54 -0.55 8.60 7.50 1xsbA20 GLU 115 HA -0.11 -0.01 0.39 -0.75 4.29 3.80 1xsbA20 GLU 115 HB2 -0.10 0.01 0.04 -0.04 2.09 2.00 1xsbA20 GLU 115 HB3 -0.34 0.00 0.04 -0.04 1.99 1.65 1xsbA20 GLU 115 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1xsbA20 GLU 115 HG3 0.00 -0.07 0.02 -0.04 2.34 2.25 1xsbA20 HIS 116 H 0.03 0.55 -0.15 -0.55 8.41 8.29 1xsbA20 HIS 116 HA -0.08 0.25 0.97 -0.75 4.63 5.02 1xsbA20 HIS 116 HB2 -0.00 -0.10 0.09 -0.04 3.26 3.22 1xsbA20 HIS 116 HB3 -0.03 -0.03 -0.01 -0.04 3.20 3.09 1xsbA20 HIS 116 HD2 -0.01 -0.09 0.02 -0.04 6.97 6.85 1xsbA20 HIS 116 HE1 -0.04 0.03 -0.08 -0.04 7.75 7.63 1xsbA20 GLN 117 H -0.01 0.51 0.20 -0.55 8.47 8.62 1xsbA20 GLN 117 HA 0.06 0.20 0.88 -0.75 4.36 4.74 1xsbA20 GLN 117 HB2 0.00 -0.05 0.06 -0.04 2.15 2.12 1xsbA20 GLN 117 HB3 -0.00 0.01 -0.05 -0.04 2.02 1.93 1xsbA20 GLN 117 HG2 -0.10 0.16 -0.10 -0.04 2.40 2.32 1xsbA20 GLN 117 HG3 -0.08 -0.04 -0.20 -0.04 2.39 2.03 1xsbA20 GLN 117 HE21 -0.15 -0.04 -0.07 -0.04 6.97 6.68 1xsbA20 GLN 117 HE22 -0.15 -0.03 -0.04 -0.04 7.69 7.43 1xsbA20 ALA 118 H -0.03 0.16 0.26 -0.55 8.40 8.24 1xsbA20 ALA 118 HA 0.12 0.16 0.72 -0.75 4.34 4.59 1xsbA20 ALA 118 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 1xsbA20 TYR 119 H -0.04 0.23 0.22 -0.55 8.29 8.15 1xsbA20 TYR 119 HA 0.35 0.23 1.04 -0.75 4.56 5.43 1xsbA20 TYR 119 HB2 -0.06 0.10 0.12 -0.04 3.06 3.17 1xsbA20 TYR 119 HB3 0.02 -0.05 -0.13 -0.04 2.98 2.79 1xsbA20 TYR 119 HD2 -0.05 -0.03 -0.19 -0.04 7.15 6.83 1xsbA20 TYR 119 HE2 0.33 0.01 -0.05 -0.04 6.85 7.11 1xsbA20 ARG 120 H 0.13 0.45 0.32 -0.55 8.46 8.81 1xsbA20 ARG 120 HA -0.11 0.16 0.81 -0.75 4.34 4.45 1xsbA20 ARG 120 HB2 -0.49 -0.04 -0.07 -0.04 1.90 1.26 1xsbA20 ARG 120 HB3 -0.21 -0.02 -0.08 -0.04 1.80 1.46 1xsbA20 ARG 120 HG2 -0.09 0.09 -0.03 -0.04 1.67 1.60 1xsbA20 ARG 120 HG3 0.08 -0.06 -0.62 -0.04 1.67 1.03 1xsbA20 ARG 120 HD2 -0.94 -0.03 -0.13 -0.04 3.22 2.07 1xsbA20 ARG 120 HD3 -0.24 -0.02 -0.08 -0.04 3.22 2.85 1xsbA20 TRP 121 H 0.20 0.18 0.11 -0.55 7.97 7.92 1xsbA20 TRP 121 HA 0.08 0.31 0.97 -0.75 4.62 5.22 1xsbA20 TRP 121 HB2 0.06 -0.03 0.17 -0.04 3.23 3.40 1xsbA20 TRP 121 HB3 0.05 -0.01 0.01 -0.04 3.23 3.24 1xsbA20 TRP 121 HD1 0.30 -0.03 -0.08 -0.04 7.22 7.36 1xsbA20 TRP 121 HE1 0.15 0.07 -0.11 -0.04 10.20 10.28 1xsbA20 TRP 121 HE3 0.03 -0.04 -0.28 -0.04 7.59 7.26 1xsbA20 TRP 121 HZ2 -0.03 0.05 -0.10 -0.04 7.44 7.32 1xsbA20 TRP 121 HZ3 -0.01 -0.07 -0.23 -0.04 7.13 6.77 1xsbA20 TRP 121 HH2 -0.02 -0.09 -0.14 -0.04 7.19 6.90 1xsbA20 LEU 122 H 0.09 0.37 0.21 -0.55 8.37 8.49 1xsbA20 LEU 122 HA 0.07 0.22 0.92 -0.75 4.35 4.80 1xsbA20 LEU 122 HB2 -0.02 -0.01 -0.06 -0.04 1.64 1.52 1xsbA20 LEU 122 HB3 -0.04 -0.07 0.10 -0.04 1.64 1.59 1xsbA20 LEU 122 HG -0.08 -0.12 -0.87 -0.04 1.64 0.53 1xsbA20 LEU 122 HD13 -0.25 0.04 -0.20 -0.04 0.93 0.48 1xsbA20 LEU 122 HD23 -0.22 0.01 -0.14 -0.04 0.89 0.49 1xsbA20 GLY 123 H 0.04 0.07 0.18 -0.55 8.43 8.17 1xsbA20 GLY 123 HA2 0.09 0.44 0.72 -0.51 4.01 4.75 1xsbA20 GLY 123 HA3 0.05 -0.05 0.43 -0.51 4.01 3.94 1xsbA20 LEU 124 H 0.12 0.23 0.21 -0.55 8.37 8.38 1xsbA20 LEU 124 HA 0.20 0.13 0.33 -0.75 4.35 4.26 1xsbA20 LEU 124 HB2 0.19 0.09 0.11 -0.04 1.64 1.99 1xsbA20 LEU 124 HB3 -0.04 -0.08 0.12 -0.04 1.64 1.59 1xsbA20 LEU 124 HG -0.04 -0.02 -0.30 -0.04 1.64 1.24 1xsbA20 LEU 124 HD13 -0.11 0.02 -0.21 -0.04 0.93 0.59 1xsbA20 LEU 124 HD23 -0.10 0.03 -0.01 -0.04 0.89 0.77 1xsbA20 GLU 125 H 0.01 0.04 -0.17 -0.55 8.60 7.93 1xsbA20 GLU 125 HA -0.02 0.15 0.34 -0.75 4.29 4.00 1xsbA20 GLU 125 HB2 -0.02 0.09 -0.00 -0.04 2.09 2.12 1xsbA20 GLU 125 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1xsbA20 GLU 125 HG2 0.00 -0.17 0.03 -0.04 2.34 2.16 1xsbA20 GLU 125 HG3 -0.02 0.09 -0.02 -0.04 2.34 2.36 1xsbA20 GLU 126 H -0.01 0.03 -0.19 -0.55 8.60 7.89 1xsbA20 GLU 126 HA -0.06 0.11 0.46 -0.75 4.29 4.05 1xsbA20 GLU 126 HB2 -0.03 -0.15 0.15 -0.04 2.09 2.02 1xsbA20 GLU 126 HB3 -0.11 0.08 -0.07 -0.04 1.99 1.86 1xsbA20 GLU 126 HG2 -0.06 0.04 0.02 -0.04 2.34 2.30 1xsbA20 GLU 126 HG3 -0.09 0.06 0.01 -0.04 2.34 2.28 1xsbA20 ALA 127 H 0.02 0.67 -0.15 -0.55 8.40 8.38 1xsbA20 ALA 127 HA -0.07 -0.00 0.25 -0.75 4.34 3.77 1xsbA20 ALA 127 HB3 0.07 0.02 -0.04 -0.04 1.41 1.42 1xsbA20 CYS 128 H -0.03 0.30 -0.83 -0.55 8.50 7.39 1xsbA20 CYS 128 HA -0.04 0.02 0.43 -0.75 4.58 4.24 1xsbA20 CYS 128 HB2 -0.03 0.15 0.19 -0.04 2.97 3.24 1xsbA20 CYS 128 HB3 -0.03 -0.06 -0.07 -0.04 2.97 2.77 1xsbA20 GLN 129 H -0.04 0.36 -0.03 -0.55 8.47 8.22 1xsbA20 GLN 129 HA -0.02 0.02 0.37 -0.75 4.36 3.98 1xsbA20 GLN 129 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.09 1xsbA20 GLN 129 HB3 -0.04 0.06 0.15 -0.04 2.02 2.15 1xsbA20 GLN 129 HG2 -0.07 -0.12 0.03 -0.04 2.40 2.20 1xsbA20 GLN 129 HG3 -0.10 0.08 0.20 -0.04 2.39 2.52 1xsbA20 GLN 129 HE21 -0.13 -0.05 -0.08 -0.04 6.97 6.67 1xsbA20 GLN 129 HE22 -0.04 0.01 -0.11 -0.04 7.69 7.52 1xsbA20 LEU 130 H -0.09 0.73 -0.08 -0.55 8.37 8.38 1xsbA20 LEU 130 HA 0.02 0.03 0.43 -0.75 4.35 4.09 1xsbA20 LEU 130 HB2 -0.23 0.06 0.02 -0.04 1.64 1.45 1xsbA20 LEU 130 HB3 -0.51 -0.05 -0.02 -0.04 1.64 1.02 1xsbA20 LEU 130 HG -0.29 -0.05 -0.03 -0.04 1.64 1.22 1xsbA20 LEU 130 HD13 -0.56 -0.03 -0.19 -0.04 0.93 0.11 1xsbA20 LEU 130 HD23 -1.16 0.00 -0.05 -0.04 0.89 -0.36 1xsbA20 ALA 131 H 0.03 0.38 -0.41 -0.55 8.40 7.86 1xsbA20 ALA 131 HA 0.28 0.07 0.60 -0.75 4.34 4.54 1xsbA20 ALA 131 HB3 0.06 0.02 0.16 -0.04 1.41 1.60 1xsbA20 GLN 132 H 0.16 0.67 -0.48 -0.55 8.47 8.27 1xsbA20 GLN 132 HA -0.01 0.11 0.26 -0.75 4.36 3.96 1xsbA20 GLN 132 HB2 -0.28 -0.11 -0.07 -0.04 2.15 1.65 1xsbA20 GLN 132 HB3 -0.07 0.01 0.11 -0.04 2.02 2.04 1xsbA20 GLN 132 HG2 0.17 -0.06 0.23 -0.04 2.40 2.70 1xsbA20 GLN 132 HG3 -0.04 -0.10 0.08 -0.04 2.39 2.29 1xsbA20 GLN 132 HE21 0.20 -0.14 0.18 -0.04 6.97 7.17 1xsbA20 GLN 132 HE22 0.33 0.01 0.33 -0.04 7.69 8.31 1xsbA20 PHE 133 H 0.36 0.01 -0.61 -0.55 8.34 7.54 1xsbA20 PHE 133 HA -0.06 -0.01 0.43 -0.75 4.62 4.23 1xsbA20 PHE 133 HB2 -0.04 0.02 0.12 -0.04 3.15 3.21 1xsbA20 PHE 133 HB3 -0.12 -0.11 0.06 -0.04 3.06 2.84 1xsbA20 PHE 133 HD2 -0.09 -0.00 0.02 -0.04 7.28 7.17 1xsbA20 PHE 133 HE2 -0.07 0.01 0.02 -0.04 7.38 7.29 1xsbA20 PHE 133 HZ -0.21 -0.01 0.01 -0.04 7.32 7.06 1xsbA20 LYS 134 H -0.01 0.15 0.27 -0.55 8.42 8.28 1xsbA20 LYS 134 HA 0.01 0.15 0.41 -0.75 4.32 4.13 1xsbA20 LYS 134 HB2 -0.02 0.09 0.16 -0.04 1.87 2.07 1xsbA20 LYS 134 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 1xsbA20 LYS 134 HG2 0.01 -0.04 -0.23 -0.04 1.46 1.15 1xsbA20 LYS 134 HG3 -0.00 0.03 0.03 -0.04 1.46 1.49 1xsbA20 LYS 134 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 1xsbA20 LYS 134 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1xsbA20 LYS 134 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1xsbA20 LYS 134 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1xsbA20 GLU 135 H 0.05 0.07 -0.23 -0.55 8.60 7.95 1xsbA20 GLU 135 HA 0.04 0.08 0.35 -0.75 4.29 4.01 1xsbA20 GLU 135 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 1xsbA20 GLU 135 HB3 0.08 0.03 0.02 -0.04 1.99 2.09 1xsbA20 GLU 135 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1xsbA20 GLU 135 HG3 -0.00 -0.11 0.06 -0.04 2.34 2.25 1xsbA20 MET 136 H 0.06 0.19 -0.30 -0.55 8.47 7.88 1xsbA20 MET 136 HA -0.09 0.03 0.58 -0.75 4.52 4.28 1xsbA20 MET 136 HB2 0.06 0.24 0.18 -0.04 2.15 2.59 1xsbA20 MET 136 HB3 -0.06 0.01 0.08 -0.04 2.03 2.02 1xsbA20 MET 136 HG2 0.01 -0.11 0.04 -0.04 2.63 2.53 1xsbA20 MET 136 HG3 -0.02 0.10 0.07 -0.04 2.56 2.67 1xsbA20 MET 136 HE3 -0.42 0.00 0.01 -0.04 2.10 1.65 1xsbA20 LYS 137 H 0.02 0.72 0.04 -0.55 8.42 8.65 1xsbA20 LYS 137 HA -0.06 0.01 0.33 -0.75 4.32 3.84 1xsbA20 LYS 137 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 1xsbA20 LYS 137 HB3 -0.02 -0.09 -0.01 -0.04 1.79 1.62 1xsbA20 LYS 137 HG2 -0.02 -0.19 0.00 -0.04 1.46 1.22 1xsbA20 LYS 137 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1xsbA20 LYS 137 HD2 0.01 0.02 -0.35 -0.04 1.69 1.33 1xsbA20 LYS 137 HD3 0.02 0.03 -0.62 -0.04 1.68 1.07 1xsbA20 LYS 137 HE2 -0.02 -0.05 -0.08 -0.04 2.99 2.80 1xsbA20 LYS 137 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1xsbA20 ALA 138 H -0.01 0.54 -0.58 -0.55 8.40 7.81 1xsbA20 ALA 138 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1xsbA20 ALA 138 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 1xsbA20 ALA 139 H -0.02 0.64 0.02 -0.55 8.40 8.49 1xsbA20 ALA 139 HA 0.07 -0.02 0.39 -0.75 4.34 4.03 1xsbA20 ALA 139 HB3 -0.11 0.04 0.13 -0.04 1.41 1.43 1xsbA20 LEU 140 H -0.19 1.01 -0.06 -0.55 8.37 8.59 1xsbA20 LEU 140 HA -0.63 -0.03 0.31 -0.75 4.35 3.25 1xsbA20 LEU 140 HB2 -0.23 0.13 -0.07 -0.04 1.64 1.43 1xsbA20 LEU 140 HB3 -0.60 -0.10 -0.05 -0.04 1.64 0.84 1xsbA20 LEU 140 HG -0.29 -0.03 0.03 -0.04 1.64 1.31 1xsbA20 LEU 140 HD13 -0.12 -0.05 -0.35 -0.04 0.93 0.37 1xsbA20 LEU 140 HD23 -0.52 -0.02 -0.07 -0.04 0.89 0.24 1xsbA20 GLN 141 H -0.10 0.18 -0.94 -0.55 8.47 7.06 1xsbA20 GLN 141 HA -0.02 -0.04 0.50 -0.75 4.36 4.05 1xsbA20 GLN 141 HB2 -0.02 0.11 0.47 -0.04 2.15 2.68 1xsbA20 GLN 141 HB3 0.02 -0.09 0.02 -0.04 2.02 1.93 1xsbA20 GLN 141 HG2 -0.04 -0.02 0.01 -0.04 2.40 2.31 1xsbA20 GLN 141 HG3 -0.02 -0.05 -0.02 -0.04 2.39 2.26 1xsbA20 GLN 141 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1xsbA20 GLN 141 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1xsbA20 GLU 142 H 0.03 1.27 0.24 -0.55 8.60 9.59 1xsbA20 GLU 142 HA 0.14 0.01 0.43 -0.75 4.29 4.12 1xsbA20 GLU 142 HB2 0.27 0.03 0.08 -0.04 2.09 2.42 1xsbA20 GLU 142 HB3 0.36 -0.04 0.01 -0.04 1.99 2.28 1xsbA20 GLU 142 HG2 0.10 -0.02 0.01 -0.04 2.34 2.38 1xsbA20 GLU 142 HG3 0.08 0.13 0.03 -0.04 2.34 2.54 1xsbA20 GLY 143 H -0.10 0.76 -0.22 -0.55 8.43 8.32 1xsbA20 GLY 143 HA2 -0.92 -0.02 0.34 -0.51 4.01 2.90 1xsbA20 GLY 143 HA3 -0.40 0.07 0.22 -0.51 4.01 3.40 1xsbA20 HIS 144 H 0.05 0.43 -0.31 -0.55 8.41 8.04 1xsbA20 HIS 144 HA 0.02 -0.02 0.35 -0.75 4.63 4.24 1xsbA20 HIS 144 HB2 0.26 0.01 0.11 -0.04 3.26 3.61 1xsbA20 HIS 144 HB3 0.05 0.14 0.14 -0.04 3.20 3.49 1xsbA20 HIS 144 HD2 0.03 0.08 -0.39 -0.04 6.97 6.64 1xsbA20 HIS 144 HE1 0.01 -0.08 -0.02 -0.04 7.75 7.62 1xsbA20 GLN 145 H 0.15 0.58 -0.23 -0.55 8.47 8.42 1xsbA20 GLN 145 HA 0.12 -0.01 0.34 -0.75 4.36 4.05 1xsbA20 GLN 145 HB2 0.12 0.06 0.10 -0.04 2.15 2.38 1xsbA20 GLN 145 HB3 0.14 0.06 0.13 -0.04 2.02 2.31 1xsbA20 GLN 145 HG2 0.08 -0.04 -0.04 -0.04 2.40 2.36 1xsbA20 GLN 145 HG3 0.07 0.02 -0.14 -0.04 2.39 2.29 1xsbA20 GLN 145 HE21 0.03 0.04 0.01 -0.04 6.97 7.02 1xsbA20 GLN 145 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.66 1xsbA20 PHE 146 H 0.19 0.67 -0.22 -0.55 8.34 8.42 1xsbA20 PHE 146 HA 0.05 0.06 0.43 -0.75 4.62 4.40 1xsbA20 PHE 146 HB2 0.30 -0.01 0.07 -0.04 3.15 3.47 1xsbA20 PHE 146 HB3 -0.01 0.05 0.13 -0.04 3.06 3.19 1xsbA20 PHE 146 HD2 0.08 0.01 -0.26 -0.04 7.28 7.06 1xsbA20 PHE 146 HE2 0.08 0.02 -0.11 -0.04 7.38 7.34 1xsbA20 PHE 146 HZ 0.09 0.02 -0.03 -0.04 7.32 7.37 1xsbA20 LEU 147 H 0.05 0.62 -0.02 -0.55 8.37 8.47 1xsbA20 LEU 147 HA 0.04 -0.02 0.38 -0.75 4.35 3.99 1xsbA20 LEU 147 HB2 -0.31 0.08 0.10 -0.04 1.64 1.47 1xsbA20 LEU 147 HB3 -0.27 -0.06 0.01 -0.04 1.64 1.28 1xsbA20 LEU 147 HG -0.21 0.27 0.09 -0.04 1.64 1.74 1xsbA20 LEU 147 HD13 -1.33 -0.03 -0.11 -0.04 0.93 -0.58 1xsbA20 LEU 147 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 1xsbA20 CYS 148 H -0.22 0.50 -0.45 -0.55 8.50 7.79 1xsbA20 CYS 148 HA -0.15 -0.06 0.38 -0.75 4.58 4.00 1xsbA20 CYS 148 HB2 -0.12 0.16 0.04 -0.04 2.97 3.01 1xsbA20 CYS 148 HB3 -0.08 -0.00 0.02 -0.04 2.97 2.87 1xsbA20 SER 149 H -0.23 0.41 -0.71 -0.55 8.46 7.38 1xsbA20 SER 149 HA -0.14 0.10 0.64 -0.75 4.49 4.33 1xsbA20 SER 149 HB2 -0.27 0.06 0.22 -0.04 3.95 3.92 1xsbA20 SER 149 HB3 -0.59 -0.06 0.03 -0.04 3.93 3.27 1xsbA20 ILE 150 H -0.22 0.29 -0.25 -0.55 8.25 7.51 1xsbA20 ILE 150 HA -0.15 0.07 0.51 -0.75 4.18 3.87 1xsbA20 ILE 150 HB -0.03 -0.15 0.28 -0.04 1.89 1.96 1xsbA20 ILE 150 HG12 -0.19 -0.00 -0.02 -0.04 1.49 1.24 1xsbA20 ILE 150 HG13 -0.18 0.22 0.22 -0.04 1.21 1.42 1xsbA20 ILE 150 HG23 0.04 -0.00 0.09 -0.04 0.93 1.01 1xsbA20 ILE 150 HD13 0.19 -0.03 0.05 -0.04 0.88 1.05 1xsbA20 GLU 151 H -0.02 0.07 0.13 -0.55 8.60 8.24 1xsbA20 GLU 151 HA -0.02 0.11 0.44 -0.75 4.29 4.06 1xsbA20 GLU 151 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1xsbA20 GLU 151 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1xsbA20 GLU 151 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 1xsbA20 GLU 151 HG3 0.00 0.02 -0.34 -0.04 2.34 1.98 1xsbA20 ALA 152 H -0.05 -0.03 -0.58 -0.55 8.40 7.19 1xsbA20 ALA 152 HA -0.03 -0.09 0.38 -0.75 4.34 3.85 1xsbA20 ALA 152 HB3 -0.07 0.07 0.03 -0.04 1.41 1.40 1xsbA20 LEU 153 H -0.02 -0.04 0.08 -0.55 8.37 7.84 1xsbA20 LEU 153 HA -0.02 0.10 0.16 -0.75 4.35 3.84 1xsbA20 LEU 153 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1xsbA20 LEU 153 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.64 1xsbA20 LEU 153 HG -0.01 0.05 0.05 -0.04 1.64 1.69 1xsbA20 LEU 153 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1xsbA20 LEU 153 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87