============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 1 0.900 -5.205 -9.994 10.167 -99.200 -91.000 TYR 14 0.840 10.356 6.886 7.159 -99.200 -91.000 HIS 27 0.900 15.254 11.390 -11.325 -99.200 -91.000 TRP 38 1.040 -6.592 1.001 3.116 -99.200 -91.000 TRP6 38 1.020 -8.113 -0.634 2.352 -99.200 -91.000 TYR 40 0.840 -0.900 4.919 7.641 -99.200 -91.000 TRP 57 1.040 0.111 13.312 -11.899 -99.200 -91.000 TRP6 57 1.020 -1.761 14.256 -10.817 -99.200 -91.000 TRP 65 1.040 6.901 2.690 3.377 -99.200 -91.000 TRP6 65 1.020 5.731 4.523 4.291 -99.200 -91.000 TRP 66 1.040 4.960 1.323 -4.251 -99.200 -91.000 TRP6 66 1.020 2.934 0.434 -5.072 -99.200 -91.000 TYR 77 0.840 9.675 8.632 -0.071 -99.200 -91.000 TYR 82 0.840 -1.808 1.614 5.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxbA11 HIS 1 HA -0.05 -0.15 0.18 -0.75 4.63 3.86 2jxbA11 HIS 1 HB2 -0.08 0.01 0.11 -0.04 3.26 3.27 2jxbA11 HIS 1 HB3 -0.07 0.13 -0.02 -0.04 3.20 3.19 2jxbA11 HIS 1 HD2 -0.04 0.02 -0.02 -0.04 6.97 6.89 2jxbA11 HIS 1 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 2jxbA11 MET 2 H -0.04 -0.01 0.15 -0.55 8.47 8.03 2jxbA11 MET 2 HA -0.04 0.30 0.93 -0.75 4.52 4.95 2jxbA11 MET 2 HB2 -0.02 0.03 -0.01 -0.04 2.15 2.11 2jxbA11 MET 2 HB3 -0.03 -0.05 0.02 -0.04 2.03 1.93 2jxbA11 MET 2 HG2 -0.02 -0.03 -0.01 -0.04 2.63 2.52 2jxbA11 MET 2 HG3 -0.03 0.06 0.11 -0.04 2.56 2.67 2jxbA11 MET 2 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 2jxbA11 LYS 3 H -0.03 -0.05 0.14 -0.55 8.42 7.92 2jxbA11 LYS 3 HA -0.03 0.16 0.63 -0.75 4.32 4.33 2jxbA11 LYS 3 HB2 -0.03 -0.06 0.13 -0.04 1.87 1.87 2jxbA11 LYS 3 HB3 -0.02 0.02 0.02 -0.04 1.79 1.76 2jxbA11 LYS 3 HG2 -0.02 0.01 0.06 -0.04 1.46 1.47 2jxbA11 LYS 3 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 2jxbA11 LYS 3 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 2jxbA11 LYS 3 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.63 2jxbA11 LYS 3 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2jxbA11 LYS 3 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 2jxbA11 GLU 4 H -0.02 0.01 -0.32 -0.55 8.60 7.73 2jxbA11 GLU 4 HA -0.02 0.17 0.83 -0.75 4.29 4.51 2jxbA11 GLU 4 HB2 0.00 -0.12 -0.08 -0.04 2.09 1.85 2jxbA11 GLU 4 HB3 0.02 0.21 -0.07 -0.04 1.99 2.11 2jxbA11 GLU 4 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 2jxbA11 GLU 4 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 2jxbA11 ARG 5 H -0.03 0.02 0.08 -0.55 8.46 7.98 2jxbA11 ARG 5 HA -0.11 0.08 0.37 -0.75 4.34 3.92 2jxbA11 ARG 5 HB2 -0.02 -0.10 0.12 -0.04 1.90 1.85 2jxbA11 ARG 5 HB3 -0.04 0.17 0.01 -0.04 1.80 1.90 2jxbA11 ARG 5 HG2 -0.05 0.04 0.06 -0.04 1.67 1.68 2jxbA11 ARG 5 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 2jxbA11 ARG 5 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 2jxbA11 ARG 5 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2jxbA11 PRO 6 HA -0.22 0.13 0.43 -0.51 4.44 4.27 2jxbA11 PRO 6 HB2 -0.42 0.11 0.03 -0.04 2.28 1.96 2jxbA11 PRO 6 HB3 -0.51 0.02 0.12 -0.04 2.02 1.61 2jxbA11 PRO 6 HG2 -0.17 0.02 -0.00 -0.04 2.03 1.84 2jxbA11 PRO 6 HG3 -0.61 -0.00 0.04 -0.04 2.03 1.42 2jxbA11 PRO 6 HD2 -0.14 0.00 0.19 -0.04 3.68 3.70 2jxbA11 PRO 6 HD3 -0.32 0.15 0.17 -0.04 3.65 3.61 2jxbA11 PRO 7 HA -0.09 0.05 0.41 -0.51 4.44 4.30 2jxbA11 PRO 7 HB2 -0.09 0.08 0.03 -0.04 2.28 2.25 2jxbA11 PRO 7 HB3 -0.19 -0.03 0.11 -0.04 2.02 1.87 2jxbA11 PRO 7 HG2 -0.18 0.04 0.01 -0.04 2.03 1.86 2jxbA11 PRO 7 HG3 -0.21 0.00 0.07 -0.04 2.03 1.85 2jxbA11 PRO 7 HD2 -0.28 0.08 0.20 -0.04 3.68 3.64 2jxbA11 PRO 7 HD3 -0.28 0.16 0.19 -0.04 3.65 3.68 2jxbA11 PRO 8 HA 0.17 0.08 0.39 -0.51 4.44 4.56 2jxbA11 PRO 8 HB2 0.10 0.00 0.12 -0.04 2.28 2.46 2jxbA11 PRO 8 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 2jxbA11 PRO 8 HG2 0.04 0.05 -0.02 -0.04 2.03 2.06 2jxbA11 PRO 8 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 2jxbA11 PRO 8 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 2jxbA11 PRO 8 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2jxbA11 VAL 9 H 0.20 0.06 0.13 -0.55 8.24 8.08 2jxbA11 VAL 9 HA 0.15 0.10 0.38 -0.75 4.13 4.00 2jxbA11 VAL 9 HB 0.58 -0.02 -0.08 -0.04 2.12 2.56 2jxbA11 VAL 9 HG13 0.35 0.00 0.04 -0.04 0.97 1.32 2jxbA11 VAL 9 HG23 0.26 -0.01 0.07 -0.04 0.95 1.22 2jxbA11 PRO 10 HA 0.06 0.14 0.37 -0.51 4.44 4.49 2jxbA11 PRO 10 HB2 0.03 0.02 0.17 -0.04 2.28 2.47 2jxbA11 PRO 10 HB3 -0.04 0.09 0.11 -0.04 2.02 2.14 2jxbA11 PRO 10 HG2 -0.12 -0.03 -0.01 -0.04 2.03 1.83 2jxbA11 PRO 10 HG3 -0.24 -0.07 0.09 -0.04 2.03 1.77 2jxbA11 PRO 10 HD2 -0.11 -0.01 0.13 -0.04 3.68 3.65 2jxbA11 PRO 10 HD3 -0.03 0.24 0.16 -0.04 3.65 3.98 2jxbA11 ASN 11 H 0.12 0.55 0.21 -0.55 8.53 8.87 2jxbA11 ASN 11 HA 0.07 0.04 0.32 -0.75 4.76 4.44 2jxbA11 ASN 11 HB2 0.03 -0.01 0.06 -0.04 2.88 2.93 2jxbA11 ASN 11 HB3 0.04 0.01 0.05 -0.04 2.79 2.85 2jxbA11 ASN 11 HD21 0.08 -0.07 0.13 -0.04 7.03 7.13 2jxbA11 ASN 11 HD22 0.08 -0.05 -0.03 -0.04 7.74 7.69 2jxbA11 PRO 12 HA -0.26 0.04 0.33 -0.51 4.44 4.04 2jxbA11 PRO 12 HB2 -0.83 -0.08 -0.08 -0.04 2.28 1.25 2jxbA11 PRO 12 HB3 -0.31 0.02 -0.04 -0.04 2.02 1.65 2jxbA11 PRO 12 HG2 -0.20 0.02 0.07 -0.04 2.03 1.87 2jxbA11 PRO 12 HG3 0.14 0.04 0.00 -0.04 2.03 2.18 2jxbA11 PRO 12 HD2 0.05 0.12 0.11 -0.04 3.68 3.92 2jxbA11 PRO 12 HD3 0.29 0.09 -0.21 -0.04 3.65 3.78 2jxbA11 ASP 13 H -0.39 0.15 0.05 -0.55 8.40 7.66 2jxbA11 ASP 13 HA -0.34 0.17 0.85 -0.75 4.63 4.55 2jxbA11 ASP 13 HB2 -0.08 0.12 -0.06 -0.04 2.71 2.65 2jxbA11 ASP 13 HB3 -0.07 -0.01 0.21 -0.04 2.70 2.79 2jxbA11 TYR 14 H -1.05 0.10 -0.17 -0.55 8.29 6.62 2jxbA11 TYR 14 HA -0.33 0.24 0.74 -0.75 4.56 4.45 2jxbA11 TYR 14 HB2 -0.52 0.10 -0.05 -0.04 3.06 2.55 2jxbA11 TYR 14 HB3 -0.70 -0.03 -0.07 -0.04 2.98 2.14 2jxbA11 TYR 14 HD2 -0.74 0.07 -0.51 -0.04 7.15 5.93 2jxbA11 TYR 14 HE2 -0.36 -0.01 -0.11 -0.04 6.85 6.33 2jxbA11 ASN 15 H -0.53 -0.05 -0.12 -0.55 8.53 7.29 2jxbA11 ASN 15 HA -0.14 -0.07 0.31 -0.75 4.76 4.11 2jxbA11 ASN 15 HB2 -0.07 0.07 -0.58 -0.04 2.88 2.25 2jxbA11 ASN 15 HB3 -0.03 0.08 0.05 -0.04 2.79 2.85 2jxbA11 ASN 15 HD21 -0.15 -0.07 -0.06 -0.04 7.03 6.71 2jxbA11 ASN 15 HD22 -0.08 0.04 -0.05 -0.04 7.74 7.60 2jxbA11 SER 16 H 0.01 0.06 0.03 -0.55 8.46 8.02 2jxbA11 SER 16 HA 0.08 0.13 0.48 -0.75 4.49 4.42 2jxbA11 SER 16 HB2 0.17 -0.02 0.03 -0.04 3.95 4.08 2jxbA11 SER 16 HB3 0.06 -0.04 0.12 -0.04 3.93 4.03 2jxbA11 LEU 17 H 0.00 0.03 -0.09 -0.55 8.37 7.76 2jxbA11 LEU 17 HA -0.00 0.15 0.38 -0.75 4.35 4.12 2jxbA11 LEU 17 HB2 -0.00 0.18 -0.26 -0.04 1.64 1.51 2jxbA11 LEU 17 HB3 -0.00 -0.02 0.09 -0.04 1.64 1.66 2jxbA11 LEU 17 HG -0.00 -0.07 -0.09 -0.04 1.64 1.43 2jxbA11 LEU 17 HD13 -0.00 0.04 0.03 -0.04 0.93 0.95 2jxbA11 LEU 17 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2jxbA11 LYS 18 H -0.01 0.15 0.05 -0.55 8.42 8.05 2jxbA11 LYS 18 HA -0.01 0.25 0.96 -0.75 4.32 4.76 2jxbA11 LYS 18 HB2 -0.02 0.06 0.06 -0.04 1.87 1.92 2jxbA11 LYS 18 HB3 -0.03 -0.09 -0.04 -0.04 1.79 1.59 2jxbA11 LYS 18 HG2 -0.04 -0.02 -0.05 -0.04 1.46 1.31 2jxbA11 LYS 18 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.32 2jxbA11 LYS 18 HD2 -0.02 0.04 -0.50 -0.04 1.69 1.17 2jxbA11 LYS 18 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.51 2jxbA11 LYS 18 HE2 -0.02 0.03 -0.10 -0.04 2.99 2.87 2jxbA11 LYS 18 HE3 -0.01 0.03 -0.08 -0.04 2.99 2.88 2jxbA11 LYS 19 H -0.01 0.03 0.01 -0.55 8.42 7.90 2jxbA11 LYS 19 HA -0.01 0.09 0.43 -0.75 4.32 4.07 2jxbA11 LYS 19 HB2 -0.01 0.16 -0.15 -0.04 1.87 1.82 2jxbA11 LYS 19 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2jxbA11 LYS 19 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 2jxbA11 LYS 19 HG3 -0.01 0.01 0.05 -0.04 1.46 1.48 2jxbA11 LYS 19 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2jxbA11 LYS 19 HD3 -0.00 0.01 0.07 -0.04 1.68 1.72 2jxbA11 LYS 19 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2jxbA11 LYS 19 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2jxbA11 GLY 20 H -0.01 0.07 0.03 -0.55 8.43 7.97 2jxbA11 GLY 20 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 2jxbA11 GLY 20 HA3 -0.00 0.20 0.64 -0.51 4.01 4.34 2jxbA11 SER 21 H 0.00 0.10 0.17 -0.55 8.46 8.18 2jxbA11 SER 21 HA -0.00 0.24 0.89 -0.75 4.49 4.86 2jxbA11 SER 21 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 2jxbA11 SER 21 HB3 0.00 0.03 0.18 -0.04 3.93 4.11 2jxbA11 LEU 22 H 0.01 0.18 0.19 -0.55 8.37 8.20 2jxbA11 LEU 22 HA 0.02 0.20 0.94 -0.75 4.35 4.75 2jxbA11 LEU 22 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 2jxbA11 LEU 22 HB3 0.03 0.01 0.14 -0.04 1.64 1.78 2jxbA11 LEU 22 HG -0.00 -0.07 -0.36 -0.04 1.64 1.16 2jxbA11 LEU 22 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2jxbA11 LEU 22 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2jxbA11 VAL 23 H 0.03 0.21 0.19 -0.55 8.24 8.12 2jxbA11 VAL 23 HA 0.05 0.17 0.68 -0.75 4.13 4.27 2jxbA11 VAL 23 HB 0.03 -0.04 0.19 -0.04 2.12 2.26 2jxbA11 VAL 23 HG13 0.02 0.04 -0.24 -0.04 0.97 0.75 2jxbA11 VAL 23 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 2jxbA11 LYS 24 H 0.05 0.27 0.21 -0.55 8.42 8.40 2jxbA11 LYS 24 HA 0.06 0.13 0.57 -0.75 4.32 4.33 2jxbA11 LYS 24 HB2 0.16 -0.00 0.09 -0.04 1.87 2.08 2jxbA11 LYS 24 HB3 0.10 0.09 -0.26 -0.04 1.79 1.69 2jxbA11 LYS 24 HG2 0.13 -0.04 -0.10 -0.04 1.46 1.40 2jxbA11 LYS 24 HG3 0.30 -0.00 -0.21 -0.04 1.46 1.50 2jxbA11 LYS 24 HD2 0.10 0.01 -0.10 -0.04 1.69 1.66 2jxbA11 LYS 24 HD3 0.09 0.02 -0.11 -0.04 1.68 1.64 2jxbA11 LYS 24 HE2 0.11 0.05 -0.22 -0.04 2.99 2.89 2jxbA11 LYS 24 HE3 0.09 -0.13 -0.17 -0.04 2.99 2.73 2jxbA11 ASN 25 H 0.06 0.32 0.14 -0.55 8.53 8.51 2jxbA11 ASN 25 HA -0.14 0.04 0.40 -0.75 4.76 4.31 2jxbA11 ASN 25 HB2 -0.01 -0.03 -0.46 -0.04 2.88 2.34 2jxbA11 ASN 25 HB3 -0.04 0.02 -0.09 -0.04 2.79 2.64 2jxbA11 ASN 25 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2jxbA11 ASN 25 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 2jxbA11 LEU 26 H -0.22 0.12 0.12 -0.55 8.37 7.84 2jxbA11 LEU 26 HA -0.14 0.02 0.41 -0.75 4.35 3.88 2jxbA11 LEU 26 HB2 -0.03 0.16 0.03 -0.04 1.64 1.75 2jxbA11 LEU 26 HB3 -0.03 0.01 0.12 -0.04 1.64 1.70 2jxbA11 LEU 26 HG -0.06 -0.08 -0.06 -0.04 1.64 1.40 2jxbA11 LEU 26 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 2jxbA11 LEU 26 HD23 -0.04 0.01 0.04 -0.04 0.89 0.85 2jxbA11 HIS 27 H -0.35 0.15 0.10 -0.55 8.41 7.77 2jxbA11 HIS 27 HA 0.01 0.18 0.76 -0.75 4.63 4.82 2jxbA11 HIS 27 HB2 0.01 0.04 0.09 -0.04 3.26 3.36 2jxbA11 HIS 27 HB3 0.01 0.08 -0.17 -0.04 3.20 3.08 2jxbA11 HIS 27 HD2 0.01 0.03 -0.35 -0.04 6.97 6.62 2jxbA11 HIS 27 HE1 0.02 0.02 -0.14 -0.04 7.75 7.60 2jxbA11 MET 28 H 0.12 0.12 0.14 -0.55 8.47 8.30 2jxbA11 MET 28 HA 0.08 0.16 0.79 -0.75 4.52 4.80 2jxbA11 MET 28 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 2jxbA11 MET 28 HB3 0.02 0.08 0.07 -0.04 2.03 2.17 2jxbA11 MET 28 HG2 0.03 0.02 0.06 -0.04 2.63 2.69 2jxbA11 MET 28 HG3 0.04 -0.03 -0.09 -0.04 2.56 2.43 2jxbA11 MET 28 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2jxbA11 THR 29 H 0.04 0.17 0.21 -0.55 8.28 8.15 2jxbA11 THR 29 HA -0.01 0.22 0.93 -0.75 4.39 4.78 2jxbA11 THR 29 HB 0.03 0.03 -0.03 -0.04 4.32 4.30 2jxbA11 THR 29 HG23 0.02 -0.00 0.06 -0.04 1.22 1.25 2jxbA11 GLU 30 H 0.01 0.25 0.21 -0.55 8.60 8.51 2jxbA11 GLU 30 HA 0.01 0.17 0.69 -0.75 4.29 4.40 2jxbA11 GLU 30 HB2 -0.02 0.06 0.00 -0.04 2.09 2.08 2jxbA11 GLU 30 HB3 -0.02 -0.10 0.14 -0.04 1.99 1.96 2jxbA11 GLU 30 HG2 -0.01 0.24 -0.28 -0.04 2.34 2.25 2jxbA11 GLU 30 HG3 -0.02 -0.01 -0.42 -0.04 2.34 1.84 2jxbA11 GLU 31 H -0.01 0.15 0.04 -0.55 8.60 8.24 2jxbA11 GLU 31 HA 0.08 0.23 0.87 -0.75 4.29 4.72 2jxbA11 GLU 31 HB2 0.00 -0.01 0.20 -0.04 2.09 2.24 2jxbA11 GLU 31 HB3 0.05 0.03 0.12 -0.04 1.99 2.14 2jxbA11 GLU 31 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 2jxbA11 GLU 31 HG3 0.05 0.14 -0.67 -0.04 2.34 1.81 2jxbA11 VAL 32 H -0.01 0.27 0.02 -0.55 8.24 7.97 2jxbA11 VAL 32 HA -0.09 0.21 0.94 -0.75 4.13 4.43 2jxbA11 VAL 32 HB -0.09 0.02 -0.00 -0.04 2.12 2.00 2jxbA11 VAL 32 HG13 -0.12 0.01 0.01 -0.04 0.97 0.83 2jxbA11 VAL 32 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.76 2jxbA11 ILE 33 H -0.13 0.24 0.21 -0.55 8.25 8.02 2jxbA11 ILE 33 HA -0.20 0.16 1.10 -0.75 4.18 4.48 2jxbA11 ILE 33 HB -0.25 -0.05 0.08 -0.04 1.89 1.64 2jxbA11 ILE 33 HG12 -0.90 0.11 -0.03 -0.04 1.49 0.64 2jxbA11 ILE 33 HG13 -0.43 -0.06 -0.59 -0.04 1.21 0.08 2jxbA11 ILE 33 HG23 -0.31 -0.01 0.01 -0.04 0.93 0.57 2jxbA11 ILE 33 HD13 -0.67 -0.01 -0.10 -0.04 0.88 0.06 2jxbA11 VAL 34 H -0.08 0.31 0.18 -0.55 8.24 8.10 2jxbA11 VAL 34 HA -0.02 0.09 0.94 -0.75 4.13 4.37 2jxbA11 VAL 34 HB 0.07 -0.02 -0.16 -0.04 2.12 1.97 2jxbA11 VAL 34 HG13 0.08 0.01 -0.32 -0.04 0.97 0.70 2jxbA11 VAL 34 HG23 0.22 0.02 -0.24 -0.04 0.95 0.91 2jxbA11 ILE 35 H -0.02 0.31 -0.07 -0.55 8.25 7.92 2jxbA11 ILE 35 HA -0.06 0.38 1.05 -0.75 4.18 4.79 2jxbA11 ILE 35 HB -0.10 0.16 0.06 -0.04 1.89 1.96 2jxbA11 ILE 35 HG12 -0.07 -0.27 -0.05 -0.04 1.49 1.05 2jxbA11 ILE 35 HG13 -0.08 0.00 -0.06 -0.04 1.21 1.03 2jxbA11 ILE 35 HG23 -0.09 0.02 -0.19 -0.04 0.93 0.63 2jxbA11 ILE 35 HD13 -0.10 0.03 -0.27 -0.04 0.88 0.50 2jxbA11 ALA 36 H -0.06 0.76 0.30 -0.55 8.40 8.85 2jxbA11 ALA 36 HA -0.13 0.02 0.63 -0.75 4.34 4.11 2jxbA11 ALA 36 HB3 -0.02 0.06 0.14 -0.04 1.41 1.55 2jxbA11 LYS 37 H -0.42 0.23 0.30 -0.55 8.42 7.98 2jxbA11 LYS 37 HA -0.70 -0.01 0.29 -0.75 4.32 3.15 2jxbA11 LYS 37 HB2 -1.66 0.06 -0.13 -0.04 1.87 0.10 2jxbA11 LYS 37 HB3 -2.92 -0.02 -0.04 -0.04 1.79 -1.22 2jxbA11 LYS 37 HG2 -0.57 -0.04 -0.11 -0.04 1.46 0.70 2jxbA11 LYS 37 HG3 -0.48 -0.12 -0.50 -0.04 1.46 0.32 2jxbA11 LYS 37 HD2 -0.26 0.05 -0.17 -0.04 1.69 1.27 2jxbA11 LYS 37 HD3 -0.33 0.16 -0.12 -0.04 1.68 1.35 2jxbA11 LYS 37 HE2 -0.99 -0.03 -0.03 -0.04 2.99 1.90 2jxbA11 LYS 37 HE3 -0.30 -0.05 -0.04 -0.04 2.99 2.56 2jxbA11 TRP 38 H -0.36 0.28 -0.32 -0.55 7.97 7.03 2jxbA11 TRP 38 HA 0.03 0.08 0.53 -0.75 4.62 4.50 2jxbA11 TRP 38 HB2 0.10 0.05 -0.03 -0.04 3.23 3.32 2jxbA11 TRP 38 HB3 0.03 0.03 0.10 -0.04 3.23 3.35 2jxbA11 TRP 38 HD1 0.08 -0.04 -0.11 -0.04 7.22 7.10 2jxbA11 TRP 38 HE1 -0.42 0.18 0.02 -0.04 10.20 9.94 2jxbA11 TRP 38 HE3 -0.02 0.00 0.00 -0.04 7.59 7.53 2jxbA11 TRP 38 HZ2 -0.16 0.05 -0.01 -0.04 7.44 7.28 2jxbA11 TRP 38 HZ3 -0.04 -0.03 0.01 -0.04 7.13 7.02 2jxbA11 TRP 38 HH2 -0.07 -0.02 -0.01 -0.04 7.19 7.05 2jxbA11 ASP 39 H 0.34 0.17 0.08 -0.55 8.40 8.44 2jxbA11 ASP 39 HA 0.17 0.22 0.60 -0.75 4.63 4.87 2jxbA11 ASP 39 HB2 0.11 0.11 0.05 -0.04 2.71 2.95 2jxbA11 ASP 39 HB3 0.11 -0.32 0.18 -0.04 2.70 2.63 2jxbA11 TYR 40 H 0.20 0.56 0.28 -0.55 8.29 8.77 2jxbA11 TYR 40 HA 0.02 0.21 0.90 -0.75 4.56 4.93 2jxbA11 TYR 40 HB2 -0.04 0.03 -0.16 -0.04 3.06 2.86 2jxbA11 TYR 40 HB3 -0.09 -0.07 -0.02 -0.04 2.98 2.76 2jxbA11 TYR 40 HD2 -0.14 0.05 -0.00 -0.04 7.15 7.02 2jxbA11 TYR 40 HE2 -0.09 -0.01 -0.00 -0.04 6.85 6.71 2jxbA11 THR 41 H -0.91 0.20 0.12 -0.55 8.28 7.14 2jxbA11 THR 41 HA -0.09 0.13 0.97 -0.75 4.39 4.64 2jxbA11 THR 41 HB -0.13 0.02 -0.04 -0.04 4.32 4.12 2jxbA11 THR 41 HG23 -0.36 -0.00 0.07 -0.04 1.22 0.89 2jxbA11 ALA 42 H -0.03 0.10 0.00 -0.55 8.40 7.93 2jxbA11 ALA 42 HA 0.06 0.02 0.26 -0.75 4.34 3.93 2jxbA11 ALA 42 HB3 0.02 -0.01 -0.31 -0.04 1.41 1.07 2jxbA11 GLN 43 H 0.04 0.04 0.17 -0.55 8.47 8.16 2jxbA11 GLN 43 HA -0.02 0.20 0.60 -0.75 4.36 4.38 2jxbA11 GLN 43 HB2 -0.03 -0.10 0.10 -0.04 2.15 2.08 2jxbA11 GLN 43 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2jxbA11 GLN 43 HG2 0.14 -0.01 0.04 -0.04 2.40 2.52 2jxbA11 GLN 43 HG3 0.04 0.14 0.01 -0.04 2.39 2.53 2jxbA11 GLN 43 HE21 0.12 0.18 0.03 -0.04 6.97 7.26 2jxbA11 GLN 43 HE22 0.66 -0.04 0.01 -0.04 7.69 8.29 2jxbA11 GLN 44 H -0.08 0.02 0.05 -0.55 8.47 7.92 2jxbA11 GLN 44 HA -0.04 0.27 0.63 -0.75 4.36 4.46 2jxbA11 GLN 44 HB2 -0.08 -0.05 0.15 -0.04 2.15 2.13 2jxbA11 GLN 44 HB3 -0.07 0.17 -0.09 -0.04 2.02 1.98 2jxbA11 GLN 44 HG2 -0.29 -0.11 0.00 -0.04 2.40 1.96 2jxbA11 GLN 44 HG3 -0.24 -0.12 -0.04 -0.04 2.39 1.94 2jxbA11 GLN 44 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 2jxbA11 GLN 44 HE22 -0.18 0.06 -0.03 -0.04 7.69 7.51 2jxbA11 ASP 45 H -0.04 0.19 0.12 -0.55 8.40 8.13 2jxbA11 ASP 45 HA -0.01 0.13 0.36 -0.75 4.63 4.35 2jxbA11 ASP 45 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 2jxbA11 ASP 45 HB3 -0.01 0.07 0.05 -0.04 2.70 2.77 2jxbA11 GLN 46 H -0.09 -0.12 -0.46 -0.55 8.47 7.26 2jxbA11 GLN 46 HA -0.00 0.15 0.50 -0.75 4.36 4.26 2jxbA11 GLN 46 HB2 -0.13 -0.02 0.06 -0.04 2.15 2.02 2jxbA11 GLN 46 HB3 -0.31 -0.10 -0.03 -0.04 2.02 1.54 2jxbA11 GLN 46 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 2jxbA11 GLN 46 HG3 -0.06 0.04 0.03 -0.04 2.39 2.36 2jxbA11 GLN 46 HE21 -0.16 -0.00 -0.02 -0.04 6.97 6.75 2jxbA11 GLN 46 HE22 -0.37 0.06 -0.01 -0.04 7.69 7.33 2jxbA11 GLU 47 H -0.11 -0.05 -0.15 -0.55 8.60 7.74 2jxbA11 GLU 47 HA 0.18 -0.05 0.61 -0.75 4.29 4.27 2jxbA11 GLU 47 HB2 0.02 -0.12 0.12 -0.04 2.09 2.07 2jxbA11 GLU 47 HB3 0.25 0.17 0.21 -0.04 1.99 2.58 2jxbA11 GLU 47 HG2 -0.39 -0.09 0.05 -0.04 2.34 1.87 2jxbA11 GLU 47 HG3 -0.13 0.01 0.03 -0.04 2.34 2.21 2jxbA11 LEU 48 H 0.22 0.70 0.36 -0.55 8.37 9.10 2jxbA11 LEU 48 HA 0.07 0.21 0.86 -0.75 4.35 4.74 2jxbA11 LEU 48 HB2 0.12 -0.17 -0.15 -0.04 1.64 1.40 2jxbA11 LEU 48 HB3 0.10 0.01 -0.25 -0.04 1.64 1.45 2jxbA11 LEU 48 HG 0.06 0.13 -0.09 -0.04 1.64 1.70 2jxbA11 LEU 48 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.79 2jxbA11 LEU 48 HD23 0.06 0.02 -0.06 -0.04 0.89 0.86 2jxbA11 ASP 49 H 0.05 0.19 0.09 -0.55 8.40 8.19 2jxbA11 ASP 49 HA 0.07 0.09 0.74 -0.75 4.63 4.77 2jxbA11 ASP 49 HB2 0.03 0.01 0.12 -0.04 2.71 2.84 2jxbA11 ASP 49 HB3 0.02 0.17 0.18 -0.04 2.70 3.03 2jxbA11 ILE 50 H 0.11 0.16 0.17 -0.55 8.25 8.13 2jxbA11 ILE 50 HA 0.07 0.14 0.81 -0.75 4.18 4.44 2jxbA11 ILE 50 HB 0.05 0.12 0.05 -0.04 1.89 2.07 2jxbA11 ILE 50 HG12 0.13 -0.03 0.07 -0.04 1.49 1.61 2jxbA11 ILE 50 HG13 0.16 -0.15 0.04 -0.04 1.21 1.21 2jxbA11 ILE 50 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.71 2jxbA11 ILE 50 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 2jxbA11 LYS 51 H 0.05 0.15 0.14 -0.55 8.42 8.21 2jxbA11 LYS 51 HA 0.09 0.10 0.93 -0.75 4.32 4.68 2jxbA11 LYS 51 HB2 0.05 -0.04 -0.05 -0.04 1.87 1.79 2jxbA11 LYS 51 HB3 0.05 0.16 -0.12 -0.04 1.79 1.84 2jxbA11 LYS 51 HG2 0.06 -0.09 0.09 -0.04 1.46 1.47 2jxbA11 LYS 51 HG3 0.05 0.03 -0.05 -0.04 1.46 1.45 2jxbA11 LYS 51 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 2jxbA11 LYS 51 HD3 0.04 0.06 -0.02 -0.04 1.68 1.72 2jxbA11 LYS 51 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2jxbA11 LYS 51 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2jxbA11 LYS 52 H 0.08 0.06 0.01 -0.55 8.42 8.02 2jxbA11 LYS 52 HA 0.08 0.06 0.14 -0.75 4.32 3.84 2jxbA11 LYS 52 HB2 0.07 -0.04 0.11 -0.04 1.87 1.96 2jxbA11 LYS 52 HB3 0.06 0.06 -0.06 -0.04 1.79 1.81 2jxbA11 LYS 52 HG2 0.16 -0.14 0.07 -0.04 1.46 1.51 2jxbA11 LYS 52 HG3 0.11 0.02 0.05 -0.04 1.46 1.60 2jxbA11 LYS 52 HD2 0.14 0.09 0.08 -0.04 1.69 1.96 2jxbA11 LYS 52 HD3 0.29 -0.00 0.13 -0.04 1.68 2.05 2jxbA11 LYS 52 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 2jxbA11 LYS 52 HE3 0.14 0.08 0.06 -0.04 2.99 3.24 2jxbA11 ASN 53 H -0.02 0.29 0.10 -0.55 8.53 8.35 2jxbA11 ASN 53 HA -0.05 0.01 0.33 -0.75 4.76 4.30 2jxbA11 ASN 53 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 2jxbA11 ASN 53 HB3 0.00 0.13 -0.07 -0.04 2.79 2.81 2jxbA11 ASN 53 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 2jxbA11 ASN 53 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 2jxbA11 GLU 54 H -0.04 0.18 0.11 -0.55 8.60 8.30 2jxbA11 GLU 54 HA 0.00 0.17 0.96 -0.75 4.29 4.66 2jxbA11 GLU 54 HB2 0.03 0.13 -0.16 -0.04 2.09 2.05 2jxbA11 GLU 54 HB3 0.02 -0.07 0.14 -0.04 1.99 2.04 2jxbA11 GLU 54 HG2 0.05 -0.09 -0.05 -0.04 2.34 2.20 2jxbA11 GLU 54 HG3 0.04 0.12 -0.11 -0.04 2.34 2.35 2jxbA11 ARG 55 H -0.01 0.19 0.18 -0.55 8.46 8.26 2jxbA11 ARG 55 HA -0.07 0.39 1.11 -0.75 4.34 5.02 2jxbA11 ARG 55 HB2 -0.21 0.03 0.01 -0.04 1.90 1.69 2jxbA11 ARG 55 HB3 -0.11 -0.01 -0.00 -0.04 1.80 1.64 2jxbA11 ARG 55 HG2 -0.04 -0.04 0.15 -0.04 1.67 1.71 2jxbA11 ARG 55 HG3 -0.12 0.01 -0.01 -0.04 1.67 1.51 2jxbA11 ARG 55 HD2 -0.04 -0.07 -0.10 -0.04 3.22 2.96 2jxbA11 ARG 55 HD3 -0.02 0.04 0.05 -0.04 3.22 3.24 2jxbA11 LEU 56 H -0.10 0.44 0.33 -0.55 8.37 8.49 2jxbA11 LEU 56 HA 0.24 0.17 0.78 -0.75 4.35 4.79 2jxbA11 LEU 56 HB2 0.08 -0.06 -0.20 -0.04 1.64 1.41 2jxbA11 LEU 56 HB3 0.19 -0.06 -0.02 -0.04 1.64 1.70 2jxbA11 LEU 56 HG 0.23 0.00 0.06 -0.04 1.64 1.89 2jxbA11 LEU 56 HD13 0.08 -0.02 -0.43 -0.04 0.93 0.52 2jxbA11 LEU 56 HD23 0.12 -0.05 -0.50 -0.04 0.89 0.41 2jxbA11 TRP 57 H 0.63 0.75 0.35 -0.55 7.97 9.16 2jxbA11 TRP 57 HA -0.02 0.27 0.96 -0.75 4.62 5.08 2jxbA11 TRP 57 HB2 -0.02 -0.07 0.21 -0.04 3.23 3.31 2jxbA11 TRP 57 HB3 -0.02 0.09 0.02 -0.04 3.23 3.27 2jxbA11 TRP 57 HD1 -0.02 0.04 -0.00 -0.04 7.22 7.20 2jxbA11 TRP 57 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.10 2jxbA11 TRP 57 HE3 -0.01 0.19 0.09 -0.04 7.59 7.82 2jxbA11 TRP 57 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.34 2jxbA11 TRP 57 HZ3 -0.00 -0.04 -0.05 -0.04 7.13 7.00 2jxbA11 TRP 57 HH2 -0.00 -0.01 -0.05 -0.04 7.19 7.09 2jxbA11 LEU 58 H -0.02 0.53 0.16 -0.55 8.37 8.49 2jxbA11 LEU 58 HA 0.03 0.00 0.36 -0.75 4.35 3.99 2jxbA11 LEU 58 HB2 -0.07 -0.07 -0.37 -0.04 1.64 1.09 2jxbA11 LEU 58 HB3 -0.09 0.03 -0.19 -0.04 1.64 1.35 2jxbA11 LEU 58 HG -0.01 -0.07 -0.23 -0.04 1.64 1.28 2jxbA11 LEU 58 HD13 -0.29 0.01 -0.18 -0.04 0.93 0.44 2jxbA11 LEU 58 HD23 -0.10 0.01 -0.25 -0.04 0.89 0.51 2jxbA11 LEU 59 H 0.00 0.65 0.39 -0.55 8.37 8.87 2jxbA11 LEU 59 HA -0.02 0.14 0.82 -0.75 4.35 4.54 2jxbA11 LEU 59 HB2 -0.05 0.01 0.18 -0.04 1.64 1.74 2jxbA11 LEU 59 HB3 -0.07 -0.02 0.01 -0.04 1.64 1.52 2jxbA11 LEU 59 HG 0.02 0.04 -0.12 -0.04 1.64 1.54 2jxbA11 LEU 59 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2jxbA11 LEU 59 HD23 0.02 0.00 -0.17 -0.04 0.89 0.71 2jxbA11 ASP 60 H -0.05 0.27 0.21 -0.55 8.40 8.29 2jxbA11 ASP 60 HA -0.08 0.18 0.85 -0.75 4.63 4.84 2jxbA11 ASP 60 HB2 -0.05 -0.00 -0.03 -0.04 2.71 2.59 2jxbA11 ASP 60 HB3 0.02 -0.04 0.10 -0.04 2.70 2.74 2jxbA11 ASP 61 H -0.18 0.25 -0.04 -0.55 8.40 7.88 2jxbA11 ASP 61 HA -0.06 0.20 0.99 -0.75 4.63 5.00 2jxbA11 ASP 61 HB2 -2.05 0.11 0.03 -0.04 2.71 0.76 2jxbA11 ASP 61 HB3 -1.02 -0.07 -0.07 -0.04 2.70 1.50 2jxbA11 SER 62 H 0.13 0.12 -0.01 -0.55 8.46 8.16 2jxbA11 SER 62 HA 0.03 0.22 0.92 -0.75 4.49 4.91 2jxbA11 SER 62 HB2 0.07 -0.05 0.04 -0.04 3.95 3.97 2jxbA11 SER 62 HB3 0.09 0.02 -0.03 -0.04 3.93 3.97 2jxbA11 LYS 63 H 0.25 0.00 0.15 -0.55 8.42 8.26 2jxbA11 LYS 63 HA 0.19 0.19 0.63 -0.75 4.32 4.57 2jxbA11 LYS 63 HB2 0.21 -0.10 0.21 -0.04 1.87 2.15 2jxbA11 LYS 63 HB3 0.16 0.05 0.12 -0.04 1.79 2.08 2jxbA11 LYS 63 HG2 0.38 0.30 0.11 -0.04 1.46 2.21 2jxbA11 LYS 63 HG3 0.27 -0.04 0.05 -0.04 1.46 1.70 2jxbA11 LYS 63 HD2 0.18 0.06 0.04 -0.04 1.69 1.93 2jxbA11 LYS 63 HD3 0.18 -0.07 0.09 -0.04 1.68 1.84 2jxbA11 LYS 63 HE2 0.21 -0.15 0.06 -0.04 2.99 3.08 2jxbA11 LYS 63 HE3 0.38 0.26 0.11 -0.04 2.99 3.70 2jxbA11 THR 64 H 0.21 0.16 0.16 -0.55 8.28 8.26 2jxbA11 THR 64 HA 0.09 0.09 0.34 -0.75 4.39 4.15 2jxbA11 THR 64 HB 0.11 0.03 0.16 -0.04 4.32 4.57 2jxbA11 THR 64 HG23 0.33 0.02 0.10 -0.04 1.22 1.63 2jxbA11 TRP 65 H 0.47 -0.01 -0.46 -0.55 7.97 7.42 2jxbA11 TRP 65 HA -0.05 0.04 0.95 -0.75 4.62 4.80 2jxbA11 TRP 65 HB2 0.20 -0.05 0.00 -0.04 3.23 3.34 2jxbA11 TRP 65 HB3 0.31 0.05 -0.13 -0.04 3.23 3.42 2jxbA11 TRP 65 HD1 0.04 0.07 -0.21 -0.04 7.22 7.08 2jxbA11 TRP 65 HE1 0.05 0.07 -0.37 -0.04 10.20 9.91 2jxbA11 TRP 65 HE3 0.26 0.00 -0.28 -0.04 7.59 7.53 2jxbA11 TRP 65 HZ2 0.13 0.02 -0.06 -0.04 7.44 7.48 2jxbA11 TRP 65 HZ3 0.13 0.11 -0.34 -0.04 7.13 6.99 2jxbA11 TRP 65 HH2 0.16 0.03 -0.03 -0.04 7.19 7.30 2jxbA11 TRP 66 H 0.12 0.50 0.30 -0.55 7.97 8.35 2jxbA11 TRP 66 HA 0.11 0.25 1.04 -0.75 4.62 5.27 2jxbA11 TRP 66 HB2 0.00 -0.01 -0.06 -0.04 3.23 3.12 2jxbA11 TRP 66 HB3 0.01 -0.05 -0.11 -0.04 3.23 3.05 2jxbA11 TRP 66 HD1 0.10 0.21 -0.73 -0.04 7.22 6.76 2jxbA11 TRP 66 HE1 0.03 0.15 -0.32 -0.04 10.20 10.03 2jxbA11 TRP 66 HE3 -0.04 -0.08 -0.17 -0.04 7.59 7.26 2jxbA11 TRP 66 HZ2 -0.01 0.04 -0.07 -0.04 7.44 7.35 2jxbA11 TRP 66 HZ3 -0.06 -0.15 -0.11 -0.04 7.13 6.77 2jxbA11 TRP 66 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 2jxbA11 ARG 67 H 0.13 0.42 0.19 -0.55 8.46 8.64 2jxbA11 ARG 67 HA -0.12 0.30 1.12 -0.75 4.34 4.88 2jxbA11 ARG 67 HB2 -0.83 0.02 0.01 -0.04 1.90 1.06 2jxbA11 ARG 67 HB3 -0.16 -0.10 0.25 -0.04 1.80 1.75 2jxbA11 ARG 67 HG2 -0.13 -0.15 -0.16 -0.04 1.67 1.19 2jxbA11 ARG 67 HG3 -0.22 0.28 -0.03 -0.04 1.67 1.65 2jxbA11 ARG 67 HD2 -0.40 -0.04 -0.07 -0.04 3.22 2.67 2jxbA11 ARG 67 HD3 -0.12 -0.04 -0.09 -0.04 3.22 2.92 2jxbA11 VAL 68 H 0.02 0.36 0.17 -0.55 8.24 8.24 2jxbA11 VAL 68 HA 0.07 0.29 0.98 -0.75 4.13 4.71 2jxbA11 VAL 68 HB 0.12 -0.06 -0.27 -0.04 2.12 1.88 2jxbA11 VAL 68 HG13 0.11 -0.02 -0.52 -0.04 0.97 0.50 2jxbA11 VAL 68 HG23 0.09 0.01 -0.31 -0.04 0.95 0.70 2jxbA11 ARG 69 H 0.20 0.42 0.30 -0.55 8.46 8.83 2jxbA11 ARG 69 HA 0.06 0.34 1.13 -0.75 4.34 5.11 2jxbA11 ARG 69 HB2 0.02 -0.00 -0.10 -0.04 1.90 1.78 2jxbA11 ARG 69 HB3 0.06 -0.05 0.07 -0.04 1.80 1.84 2jxbA11 ARG 69 HG2 -0.04 -0.01 0.06 -0.04 1.67 1.63 2jxbA11 ARG 69 HG3 -0.06 -0.03 -0.35 -0.04 1.67 1.18 2jxbA11 ARG 69 HD2 -0.41 -0.06 -0.14 -0.04 3.22 2.58 2jxbA11 ARG 69 HD3 -0.24 -0.02 -0.01 -0.04 3.22 2.90 2jxbA11 ASN 70 H 0.04 0.44 0.28 -0.55 8.53 8.74 2jxbA11 ASN 70 HA 0.26 0.27 0.98 -0.75 4.76 5.51 2jxbA11 ASN 70 HB2 0.07 -0.15 0.19 -0.04 2.88 2.95 2jxbA11 ASN 70 HB3 0.11 0.13 0.08 -0.04 2.79 3.06 2jxbA11 ASN 70 HD21 0.01 -0.35 -0.02 -0.04 7.03 6.62 2jxbA11 ASN 70 HD22 0.02 0.12 0.01 -0.04 7.74 7.84 2jxbA11 ALA 71 H 0.11 0.24 0.21 -0.55 8.40 8.42 2jxbA11 ALA 71 HA -0.15 0.14 0.46 -0.75 4.34 4.03 2jxbA11 ALA 71 HB3 0.06 0.03 0.13 -0.04 1.41 1.60 2jxbA11 ALA 72 H -0.00 -0.02 -0.49 -0.55 8.40 7.34 2jxbA11 ALA 72 HA -0.02 0.17 0.50 -0.75 4.34 4.23 2jxbA11 ALA 72 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 2jxbA11 ASN 73 H -0.10 0.30 -0.57 -0.55 8.53 7.60 2jxbA11 ASN 73 HA -0.14 0.05 0.25 -0.75 4.76 4.16 2jxbA11 ASN 73 HB2 -0.06 0.12 0.22 -0.04 2.88 3.13 2jxbA11 ASN 73 HB3 -0.09 -0.05 0.13 -0.04 2.79 2.75 2jxbA11 ASN 73 HD21 -0.04 0.10 -0.15 -0.04 7.03 6.90 2jxbA11 ASN 73 HD22 -0.05 -0.02 -0.10 -0.04 7.74 7.53 2jxbA11 ARG 74 H -0.04 -0.04 -0.24 -0.55 8.46 7.58 2jxbA11 ARG 74 HA -0.02 0.23 0.93 -0.75 4.34 4.73 2jxbA11 ARG 74 HB2 -0.01 0.09 -0.18 -0.04 1.90 1.77 2jxbA11 ARG 74 HB3 0.01 -0.10 -0.06 -0.04 1.80 1.61 2jxbA11 ARG 74 HG2 0.02 0.02 -0.10 -0.04 1.67 1.57 2jxbA11 ARG 74 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 2jxbA11 ARG 74 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.21 2jxbA11 ARG 74 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2jxbA11 THR 75 H 0.00 0.22 0.15 -0.55 8.28 8.10 2jxbA11 THR 75 HA 0.01 0.23 1.05 -0.75 4.39 4.92 2jxbA11 THR 75 HB -0.04 0.04 -0.07 -0.04 4.32 4.21 2jxbA11 THR 75 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.98 2jxbA11 GLY 76 H 0.01 0.45 0.26 -0.55 8.43 8.61 2jxbA11 GLY 76 HA2 0.09 0.38 0.88 -0.51 4.01 4.85 2jxbA11 GLY 76 HA3 0.08 -0.01 0.14 -0.51 4.01 3.71 2jxbA11 TYR 77 H 0.27 0.15 0.21 -0.55 8.29 8.37 2jxbA11 TYR 77 HA 0.26 0.28 1.00 -0.75 4.56 5.34 2jxbA11 TYR 77 HB2 0.08 -0.05 -0.01 -0.04 3.06 3.04 2jxbA11 TYR 77 HB3 0.45 -0.04 -0.08 -0.04 2.98 3.26 2jxbA11 TYR 77 HD2 0.19 0.06 -0.20 -0.04 7.15 7.15 2jxbA11 TYR 77 HE2 0.10 0.03 -0.10 -0.04 6.85 6.84 2jxbA11 VAL 78 H 0.51 0.52 0.25 -0.55 8.24 8.97 2jxbA11 VAL 78 HA 0.13 0.11 0.64 -0.75 4.13 4.26 2jxbA11 VAL 78 HB -0.10 0.06 -0.11 -0.04 2.12 1.93 2jxbA11 VAL 78 HG13 0.12 0.02 -0.12 -0.04 0.97 0.94 2jxbA11 VAL 78 HG23 0.08 -0.03 -0.21 -0.04 0.95 0.75 2jxbA11 PRO 79 HA -1.89 0.08 0.51 -0.51 4.44 2.64 2jxbA11 PRO 79 HB2 -0.42 -0.02 0.07 -0.04 2.28 1.86 2jxbA11 PRO 79 HB3 -1.19 0.04 0.10 -0.04 2.02 0.93 2jxbA11 PRO 79 HG2 -0.64 0.00 0.11 -0.04 2.03 1.46 2jxbA11 PRO 79 HG3 -1.05 0.09 0.06 -0.04 2.03 1.10 2jxbA11 PRO 79 HD2 -0.37 0.16 0.18 -0.04 3.68 3.60 2jxbA11 PRO 79 HD3 -0.94 0.12 0.14 -0.04 3.65 2.93 2jxbA11 SER 80 H -0.82 0.48 0.42 -0.55 8.46 7.99 2jxbA11 SER 80 HA -1.07 -0.01 0.35 -0.75 4.49 3.00 2jxbA11 SER 80 HB2 -2.40 -0.01 0.11 -0.04 3.95 1.60 2jxbA11 SER 80 HB3 -0.80 0.11 0.22 -0.04 3.93 3.42 2jxbA11 ASN 81 H -0.42 -0.03 -0.48 -0.55 8.53 7.05 2jxbA11 ASN 81 HA -0.23 0.14 0.47 -0.75 4.76 4.38 2jxbA11 ASN 81 HB2 -0.14 -0.09 0.02 -0.04 2.88 2.63 2jxbA11 ASN 81 HB3 -0.27 0.09 -0.01 -0.04 2.79 2.56 2jxbA11 ASN 81 HD21 -0.11 0.14 -0.03 -0.04 7.03 6.99 2jxbA11 ASN 81 HD22 -0.08 -0.03 0.01 -0.04 7.74 7.59 2jxbA11 TYR 82 H -0.08 0.35 -0.26 -0.55 8.29 7.75 2jxbA11 TYR 82 HA 0.20 0.20 0.68 -0.75 4.56 4.89 2jxbA11 TYR 82 HB2 -0.31 0.04 0.02 -0.04 3.06 2.77 2jxbA11 TYR 82 HB3 0.01 -0.06 0.01 -0.04 2.98 2.89 2jxbA11 TYR 82 HD2 -0.16 -0.08 -0.12 -0.04 7.15 6.74 2jxbA11 TYR 82 HE2 -0.22 0.01 -0.15 -0.04 6.85 6.46 2jxbA11 VAL 83 H -0.27 0.29 -0.49 -0.55 8.24 7.22 2jxbA11 VAL 83 HA -0.21 -0.03 1.00 -0.75 4.13 4.14 2jxbA11 VAL 83 HB -0.16 0.02 -0.26 -0.04 2.12 1.67 2jxbA11 VAL 83 HG13 -0.19 0.01 -0.21 -0.04 0.97 0.54 2jxbA11 VAL 83 HG23 0.01 -0.00 -0.30 -0.04 0.95 0.62 2jxbA11 GLU 84 H -0.09 0.59 0.20 -0.55 8.60 8.76 2jxbA11 GLU 84 HA 0.05 0.06 0.61 -0.75 4.29 4.27 2jxbA11 GLU 84 HB2 -0.16 0.18 -0.08 -0.04 2.09 1.99 2jxbA11 GLU 84 HB3 -0.20 -0.03 -0.03 -0.04 1.99 1.70 2jxbA11 GLU 84 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 2jxbA11 GLU 84 HG3 -0.07 0.00 -0.01 -0.04 2.34 2.23 2jxbA11 ARG 85 H 0.17 0.18 0.12 -0.55 8.46 8.39 2jxbA11 ARG 85 HA 0.00 -0.12 0.58 -0.75 4.34 4.05 2jxbA11 ARG 85 HB2 0.03 0.02 0.18 -0.04 1.90 2.09 2jxbA11 ARG 85 HB3 -0.04 0.07 0.02 -0.04 1.80 1.81 2jxbA11 ARG 85 HG2 -0.10 0.02 0.01 -0.04 1.67 1.55 2jxbA11 ARG 85 HG3 -0.03 -0.05 0.00 -0.04 1.67 1.55 2jxbA11 ARG 85 HD2 -0.40 -0.02 -0.06 -0.04 3.22 2.71 2jxbA11 ARG 85 HD3 0.16 -0.05 0.01 -0.04 3.22 3.31 2jxbA11 LYS 86 H -0.06 0.10 0.18 -0.55 8.42 8.09 2jxbA11 LYS 86 HA -0.07 0.02 0.18 -0.75 4.32 3.70 2jxbA11 LYS 86 HB2 -0.04 0.19 -0.24 -0.04 1.87 1.73 2jxbA11 LYS 86 HB3 -0.05 0.00 0.08 -0.04 1.79 1.78 2jxbA11 LYS 86 HG2 -0.07 -0.02 -0.05 -0.04 1.46 1.29 2jxbA11 LYS 86 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.33 2jxbA11 LYS 86 HD2 -0.06 0.01 0.03 -0.04 1.69 1.62 2jxbA11 LYS 86 HD3 -0.08 -0.00 0.01 -0.04 1.68 1.56 2jxbA11 LYS 86 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 2jxbA11 LYS 86 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91