============================================================================= 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 -4.690 -6.319 23.610 -99.200 -91.000 TYR 14 0.840 10.521 6.806 7.183 -99.200 -91.000 HIS 27 0.900 14.130 12.627 -13.961 -99.200 -91.000 TRP 38 1.040 -7.080 0.723 3.369 -99.200 -91.000 TRP6 38 1.020 -9.088 -0.510 3.254 -99.200 -91.000 TYR 40 0.840 -1.258 5.265 7.825 -99.200 -91.000 TRP 57 1.040 -0.030 13.376 -11.687 -99.200 -91.000 TRP6 57 1.020 -1.961 14.260 -10.658 -99.200 -91.000 TRP 65 1.040 6.944 2.667 3.440 -99.200 -91.000 TRP6 65 1.020 5.787 4.503 4.364 -99.200 -91.000 TRP 66 1.040 4.993 1.379 -4.236 -99.200 -91.000 TRP6 66 1.020 2.990 0.557 -5.177 -99.200 -91.000 TYR 77 0.840 9.841 8.378 0.032 -99.200 -91.000 TYR 82 0.840 -2.230 1.295 5.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxbA8 HIS 1 HA -0.00 -0.08 0.20 -0.75 4.63 3.99 2jxbA8 HIS 1 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.28 2jxbA8 HIS 1 HB3 -0.00 0.02 0.04 -0.04 3.20 3.21 2jxbA8 HIS 1 HD2 -0.00 0.01 -0.01 -0.04 6.97 6.91 2jxbA8 HIS 1 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.72 2jxbA8 MET 2 H -0.04 0.10 0.09 -0.55 8.47 8.07 2jxbA8 MET 2 HA -0.01 0.01 0.36 -0.75 4.52 4.12 2jxbA8 MET 2 HB2 0.03 0.21 -0.11 -0.04 2.15 2.24 2jxbA8 MET 2 HB3 0.01 -0.02 0.22 -0.04 2.03 2.19 2jxbA8 MET 2 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.58 2jxbA8 MET 2 HG3 -0.02 -0.00 0.05 -0.04 2.56 2.54 2jxbA8 MET 2 HE3 0.07 0.02 -0.10 -0.04 2.10 2.05 2jxbA8 LYS 3 H 0.00 0.05 -0.08 -0.55 8.42 7.83 2jxbA8 LYS 3 HA -0.00 0.23 0.85 -0.75 4.32 4.65 2jxbA8 LYS 3 HB2 -0.01 -0.12 0.12 -0.04 1.87 1.82 2jxbA8 LYS 3 HB3 0.02 0.14 -0.14 -0.04 1.79 1.77 2jxbA8 LYS 3 HG2 -0.00 -0.03 -0.06 -0.04 1.46 1.32 2jxbA8 LYS 3 HG3 -0.01 -0.19 -0.12 -0.04 1.46 1.09 2jxbA8 LYS 3 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.61 2jxbA8 LYS 3 HD3 0.03 0.12 -0.06 -0.04 1.68 1.73 2jxbA8 LYS 3 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 2jxbA8 LYS 3 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2jxbA8 GLU 4 H -0.03 0.13 0.08 -0.55 8.60 8.24 2jxbA8 GLU 4 HA -0.03 0.21 0.74 -0.75 4.29 4.45 2jxbA8 GLU 4 HB2 -0.02 -0.02 -0.14 -0.04 2.09 1.87 2jxbA8 GLU 4 HB3 -0.04 -0.01 0.16 -0.04 1.99 2.06 2jxbA8 GLU 4 HG2 -0.02 0.08 0.07 -0.04 2.34 2.43 2jxbA8 GLU 4 HG3 -0.01 -0.03 -0.00 -0.04 2.34 2.25 2jxbA8 ARG 5 H -0.04 0.07 0.00 -0.55 8.46 7.94 2jxbA8 ARG 5 HA -0.15 0.20 0.90 -0.75 4.34 4.55 2jxbA8 ARG 5 HB2 -0.05 -0.09 0.08 -0.04 1.90 1.80 2jxbA8 ARG 5 HB3 -0.08 0.17 0.04 -0.04 1.80 1.89 2jxbA8 ARG 5 HG2 -0.08 -0.00 0.02 -0.04 1.67 1.56 2jxbA8 ARG 5 HG3 -0.14 0.06 0.05 -0.04 1.67 1.59 2jxbA8 ARG 5 HD2 -0.05 -0.28 -0.23 -0.04 3.22 2.62 2jxbA8 ARG 5 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.13 2jxbA8 PRO 6 HA -0.08 0.06 0.40 -0.51 4.44 4.31 2jxbA8 PRO 6 HB2 -0.02 0.14 0.02 -0.04 2.28 2.38 2jxbA8 PRO 6 HB3 -0.18 -0.01 0.09 -0.04 2.02 1.88 2jxbA8 PRO 6 HG2 -0.08 0.04 -0.00 -0.04 2.03 1.95 2jxbA8 PRO 6 HG3 -0.65 0.01 0.04 -0.04 2.03 1.39 2jxbA8 PRO 6 HD2 -0.23 0.04 0.21 -0.04 3.68 3.65 2jxbA8 PRO 6 HD3 -0.40 0.15 0.19 -0.04 3.65 3.55 2jxbA8 PRO 7 HA -0.01 0.07 0.41 -0.51 4.44 4.40 2jxbA8 PRO 7 HB2 -0.06 0.09 0.03 -0.04 2.28 2.30 2jxbA8 PRO 7 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.03 2jxbA8 PRO 7 HG2 -0.12 0.06 0.00 -0.04 2.03 1.93 2jxbA8 PRO 7 HG3 -0.06 -0.00 0.06 -0.04 2.03 1.99 2jxbA8 PRO 7 HD2 -0.06 0.08 0.19 -0.04 3.68 3.84 2jxbA8 PRO 7 HD3 -0.04 0.12 0.17 -0.04 3.65 3.85 2jxbA8 PRO 8 HA 0.13 0.08 0.38 -0.51 4.44 4.52 2jxbA8 PRO 8 HB2 0.08 -0.01 0.13 -0.04 2.28 2.44 2jxbA8 PRO 8 HB3 0.09 0.03 0.14 -0.04 2.02 2.23 2jxbA8 PRO 8 HG2 0.02 0.06 -0.00 -0.04 2.03 2.06 2jxbA8 PRO 8 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 2jxbA8 PRO 8 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 2jxbA8 PRO 8 HD3 0.02 0.15 0.17 -0.04 3.65 3.96 2jxbA8 VAL 9 H 0.15 0.06 0.13 -0.55 8.24 8.02 2jxbA8 VAL 9 HA -0.22 0.08 0.36 -0.75 4.13 3.59 2jxbA8 VAL 9 HB 0.51 -0.01 -0.08 -0.04 2.12 2.49 2jxbA8 VAL 9 HG13 0.32 0.00 0.05 -0.04 0.97 1.30 2jxbA8 VAL 9 HG23 0.28 -0.01 0.06 -0.04 0.95 1.23 2jxbA8 PRO 10 HA -0.03 0.15 0.37 -0.51 4.44 4.41 2jxbA8 PRO 10 HB2 -0.04 0.03 0.17 -0.04 2.28 2.40 2jxbA8 PRO 10 HB3 -0.15 0.09 0.11 -0.04 2.02 2.03 2jxbA8 PRO 10 HG2 -0.25 -0.02 -0.01 -0.04 2.03 1.71 2jxbA8 PRO 10 HG3 -0.42 -0.08 0.09 -0.04 2.03 1.58 2jxbA8 PRO 10 HD2 -0.38 -0.01 0.13 -0.04 3.68 3.38 2jxbA8 PRO 10 HD3 -0.44 0.20 0.15 -0.04 3.65 3.52 2jxbA8 ASN 11 H 0.07 0.56 0.21 -0.55 8.53 8.82 2jxbA8 ASN 11 HA 0.05 0.04 0.32 -0.75 4.76 4.43 2jxbA8 ASN 11 HB2 0.02 -0.00 0.06 -0.04 2.88 2.91 2jxbA8 ASN 11 HB3 0.02 0.01 0.05 -0.04 2.79 2.83 2jxbA8 ASN 11 HD21 0.06 -0.06 0.13 -0.04 7.03 7.11 2jxbA8 ASN 11 HD22 0.05 -0.06 -0.03 -0.04 7.74 7.66 2jxbA8 PRO 12 HA -0.27 0.03 0.35 -0.51 4.44 4.04 2jxbA8 PRO 12 HB2 -0.79 -0.08 -0.06 -0.04 2.28 1.31 2jxbA8 PRO 12 HB3 -0.29 0.01 -0.02 -0.04 2.02 1.68 2jxbA8 PRO 12 HG2 -0.17 0.04 0.07 -0.04 2.03 1.93 2jxbA8 PRO 12 HG3 0.16 0.04 0.01 -0.04 2.03 2.19 2jxbA8 PRO 12 HD2 0.05 0.12 0.12 -0.04 3.68 3.93 2jxbA8 PRO 12 HD3 0.27 0.08 -0.19 -0.04 3.65 3.78 2jxbA8 ASP 13 H -0.42 0.14 0.10 -0.55 8.40 7.66 2jxbA8 ASP 13 HA -0.36 0.19 0.82 -0.75 4.63 4.51 2jxbA8 ASP 13 HB2 -0.09 0.11 -0.06 -0.04 2.71 2.62 2jxbA8 ASP 13 HB3 -0.10 -0.01 0.17 -0.04 2.70 2.73 2jxbA8 TYR 14 H -1.01 0.10 -0.13 -0.55 8.29 6.70 2jxbA8 TYR 14 HA -0.39 0.16 0.47 -0.75 4.56 4.04 2jxbA8 TYR 14 HB2 -0.54 0.10 -0.03 -0.04 3.06 2.55 2jxbA8 TYR 14 HB3 -0.79 -0.03 -0.00 -0.04 2.98 2.11 2jxbA8 TYR 14 HD2 -0.76 0.06 -0.50 -0.04 7.15 5.91 2jxbA8 TYR 14 HE2 -0.31 0.00 -0.11 -0.04 6.85 6.40 2jxbA8 ASN 15 H -0.53 -0.04 -0.36 -0.55 8.53 7.04 2jxbA8 ASN 15 HA -0.13 -0.03 0.26 -0.75 4.76 4.11 2jxbA8 ASN 15 HB2 -0.07 0.10 -0.54 -0.04 2.88 2.33 2jxbA8 ASN 15 HB3 -0.02 -0.00 0.08 -0.04 2.79 2.80 2jxbA8 ASN 15 HD21 -0.05 -0.01 -0.11 -0.04 7.03 6.82 2jxbA8 ASN 15 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 2jxbA8 SER 16 H 0.03 0.11 0.00 -0.55 8.46 8.05 2jxbA8 SER 16 HA 0.09 0.08 0.55 -0.75 4.49 4.45 2jxbA8 SER 16 HB2 0.21 -0.06 0.08 -0.04 3.95 4.15 2jxbA8 SER 16 HB3 0.06 0.04 0.13 -0.04 3.93 4.11 2jxbA8 LEU 17 H 0.02 0.23 0.20 -0.55 8.37 8.27 2jxbA8 LEU 17 HA 0.01 0.13 0.50 -0.75 4.35 4.23 2jxbA8 LEU 17 HB2 0.01 0.06 0.09 -0.04 1.64 1.77 2jxbA8 LEU 17 HB3 0.01 -0.05 -0.19 -0.04 1.64 1.36 2jxbA8 LEU 17 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2jxbA8 LEU 17 HD13 0.00 0.02 -0.13 -0.04 0.93 0.78 2jxbA8 LEU 17 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2jxbA8 LYS 18 H 0.00 0.20 0.05 -0.55 8.42 8.12 2jxbA8 LYS 18 HA 0.00 0.11 0.84 -0.75 4.32 4.52 2jxbA8 LYS 18 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 2jxbA8 LYS 18 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 2jxbA8 LYS 18 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 2jxbA8 LYS 18 HG3 0.00 0.03 -0.08 -0.04 1.46 1.37 2jxbA8 LYS 18 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 2jxbA8 LYS 18 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2jxbA8 LYS 18 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2jxbA8 LYS 18 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 2jxbA8 LYS 19 H 0.00 0.16 0.06 -0.55 8.42 8.09 2jxbA8 LYS 19 HA 0.00 -0.02 0.32 -0.75 4.32 3.88 2jxbA8 LYS 19 HB2 0.00 0.24 0.18 -0.04 1.87 2.25 2jxbA8 LYS 19 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 2jxbA8 LYS 19 HG2 0.00 0.02 -0.02 -0.04 1.46 1.43 2jxbA8 LYS 19 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 2jxbA8 LYS 19 HD2 0.00 -0.08 -0.31 -0.04 1.69 1.26 2jxbA8 LYS 19 HD3 0.00 0.05 -0.09 -0.04 1.68 1.61 2jxbA8 LYS 19 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2jxbA8 LYS 19 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2jxbA8 GLY 20 H 0.01 0.02 -0.11 -0.55 8.43 7.80 2jxbA8 GLY 20 HA2 0.01 0.22 0.68 -0.51 4.01 4.41 2jxbA8 GLY 20 HA3 0.01 0.03 0.15 -0.51 4.01 3.69 2jxbA8 SER 21 H 0.01 0.11 0.02 -0.55 8.46 8.06 2jxbA8 SER 21 HA 0.02 0.04 0.36 -0.75 4.49 4.17 2jxbA8 SER 21 HB2 0.01 0.01 -0.48 -0.04 3.95 3.46 2jxbA8 SER 21 HB3 0.02 0.00 0.14 -0.04 3.93 4.04 2jxbA8 LEU 22 H 0.02 0.49 0.28 -0.55 8.37 8.61 2jxbA8 LEU 22 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 2jxbA8 LEU 22 HB2 0.03 0.15 0.17 -0.04 1.64 1.94 2jxbA8 LEU 22 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 2jxbA8 LEU 22 HG 0.02 -0.20 -0.82 -0.04 1.64 0.59 2jxbA8 LEU 22 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 2jxbA8 LEU 22 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 2jxbA8 VAL 23 H 0.01 0.13 -0.01 -0.55 8.24 7.83 2jxbA8 VAL 23 HA 0.02 0.17 0.78 -0.75 4.13 4.35 2jxbA8 VAL 23 HB 0.01 -0.03 0.13 -0.04 2.12 2.18 2jxbA8 VAL 23 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2jxbA8 VAL 23 HG23 0.03 0.04 -0.32 -0.04 0.95 0.66 2jxbA8 LYS 24 H 0.01 0.23 -0.08 -0.55 8.42 8.03 2jxbA8 LYS 24 HA -0.02 0.15 0.75 -0.75 4.32 4.44 2jxbA8 LYS 24 HB2 -0.00 -0.08 -0.09 -0.04 1.87 1.65 2jxbA8 LYS 24 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2jxbA8 LYS 24 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.43 2jxbA8 LYS 24 HG3 -0.01 0.19 0.14 -0.04 1.46 1.74 2jxbA8 LYS 24 HD2 -0.00 -0.06 -0.08 -0.04 1.69 1.51 2jxbA8 LYS 24 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2jxbA8 LYS 24 HE2 -0.01 0.03 0.02 -0.04 2.99 3.00 2jxbA8 LYS 24 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2jxbA8 ASN 25 H -0.04 0.30 0.14 -0.55 8.53 8.38 2jxbA8 ASN 25 HA -0.10 0.14 0.58 -0.75 4.76 4.63 2jxbA8 ASN 25 HB2 -0.17 -0.05 0.08 -0.04 2.88 2.70 2jxbA8 ASN 25 HB3 -0.03 0.09 -0.17 -0.04 2.79 2.64 2jxbA8 ASN 25 HD21 0.00 -0.08 -0.26 -0.04 7.03 6.66 2jxbA8 ASN 25 HD22 0.01 0.05 -0.12 -0.04 7.74 7.64 2jxbA8 LEU 26 H -0.40 0.21 0.09 -0.55 8.37 7.73 2jxbA8 LEU 26 HA -0.12 0.08 0.57 -0.75 4.35 4.12 2jxbA8 LEU 26 HB2 -0.10 -0.03 -0.38 -0.04 1.64 1.09 2jxbA8 LEU 26 HB3 -0.10 -0.01 -0.01 -0.04 1.64 1.47 2jxbA8 LEU 26 HG -0.05 0.02 0.12 -0.04 1.64 1.69 2jxbA8 LEU 26 HD13 -0.05 0.03 0.05 -0.04 0.93 0.92 2jxbA8 LEU 26 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 2jxbA8 HIS 27 H -0.02 0.27 0.19 -0.55 8.41 8.30 2jxbA8 HIS 27 HA 0.00 0.17 0.78 -0.75 4.63 4.83 2jxbA8 HIS 27 HB2 0.00 0.03 0.01 -0.04 3.26 3.26 2jxbA8 HIS 27 HB3 0.01 -0.04 0.11 -0.04 3.20 3.22 2jxbA8 HIS 27 HD2 0.00 0.00 0.13 -0.04 6.97 7.06 2jxbA8 HIS 27 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 2jxbA8 MET 28 H 0.12 0.15 0.05 -0.55 8.47 8.24 2jxbA8 MET 28 HA 0.05 0.20 0.70 -0.75 4.52 4.71 2jxbA8 MET 28 HB2 0.03 0.01 -0.22 -0.04 2.15 1.94 2jxbA8 MET 28 HB3 0.03 -0.02 0.17 -0.04 2.03 2.18 2jxbA8 MET 28 HG2 0.02 -0.03 0.08 -0.04 2.63 2.65 2jxbA8 MET 28 HG3 0.03 0.04 0.07 -0.04 2.56 2.66 2jxbA8 MET 28 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2jxbA8 THR 29 H 0.05 0.29 0.09 -0.55 8.28 8.16 2jxbA8 THR 29 HA 0.02 0.10 0.66 -0.75 4.39 4.42 2jxbA8 THR 29 HB 0.00 0.08 -0.10 -0.04 4.32 4.26 2jxbA8 THR 29 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.11 2jxbA8 GLU 30 H 0.00 0.08 0.10 -0.55 8.60 8.23 2jxbA8 GLU 30 HA -0.00 -0.03 0.39 -0.75 4.29 3.90 2jxbA8 GLU 30 HB2 -0.01 0.27 0.16 -0.04 2.09 2.47 2jxbA8 GLU 30 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 2jxbA8 GLU 30 HG2 -0.03 -0.11 -0.42 -0.04 2.34 1.74 2jxbA8 GLU 30 HG3 -0.04 0.04 -0.08 -0.04 2.34 2.22 2jxbA8 GLU 31 H -0.00 0.10 0.01 -0.55 8.60 8.16 2jxbA8 GLU 31 HA 0.09 0.21 0.65 -0.75 4.29 4.48 2jxbA8 GLU 31 HB2 0.07 0.02 0.06 -0.04 2.09 2.20 2jxbA8 GLU 31 HB3 0.09 0.11 -0.14 -0.04 1.99 2.01 2jxbA8 GLU 31 HG2 -0.00 -0.03 0.13 -0.04 2.34 2.40 2jxbA8 GLU 31 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2jxbA8 VAL 32 H 0.00 0.29 0.12 -0.55 8.24 8.11 2jxbA8 VAL 32 HA -0.09 0.18 0.90 -0.75 4.13 4.37 2jxbA8 VAL 32 HB -0.07 0.02 0.02 -0.04 2.12 2.04 2jxbA8 VAL 32 HG13 -0.10 0.01 0.03 -0.04 0.97 0.86 2jxbA8 VAL 32 HG23 -0.07 0.02 -0.06 -0.04 0.95 0.81 2jxbA8 ILE 33 H -0.13 0.21 0.23 -0.55 8.25 8.01 2jxbA8 ILE 33 HA -0.20 0.16 1.12 -0.75 4.18 4.51 2jxbA8 ILE 33 HB -0.25 -0.07 0.10 -0.04 1.89 1.64 2jxbA8 ILE 33 HG12 -0.98 0.11 -0.04 -0.04 1.49 0.54 2jxbA8 ILE 33 HG13 -0.48 -0.06 -0.57 -0.04 1.21 0.06 2jxbA8 ILE 33 HG23 -0.30 -0.01 0.02 -0.04 0.93 0.61 2jxbA8 ILE 33 HD13 -0.70 -0.01 -0.09 -0.04 0.88 0.04 2jxbA8 VAL 34 H -0.05 0.30 0.16 -0.55 8.24 8.09 2jxbA8 VAL 34 HA 0.01 0.11 0.88 -0.75 4.13 4.38 2jxbA8 VAL 34 HB 0.12 -0.03 -0.14 -0.04 2.12 2.03 2jxbA8 VAL 34 HG13 0.10 -0.00 -0.35 -0.04 0.97 0.67 2jxbA8 VAL 34 HG23 0.29 0.01 -0.11 -0.04 0.95 1.09 2jxbA8 ILE 35 H 0.02 0.12 -0.20 -0.55 8.25 7.65 2jxbA8 ILE 35 HA -0.03 0.35 0.83 -0.75 4.18 4.58 2jxbA8 ILE 35 HB -0.07 0.30 0.02 -0.04 1.89 2.10 2jxbA8 ILE 35 HG12 -0.07 0.06 -0.22 -0.04 1.49 1.22 2jxbA8 ILE 35 HG13 -0.06 -0.20 -0.59 -0.04 1.21 0.32 2jxbA8 ILE 35 HG23 -0.09 0.00 -0.33 -0.04 0.93 0.47 2jxbA8 ILE 35 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.64 2jxbA8 ALA 36 H -0.03 0.80 0.22 -0.55 8.40 8.85 2jxbA8 ALA 36 HA -0.05 -0.00 0.61 -0.75 4.34 4.14 2jxbA8 ALA 36 HB3 0.01 0.06 0.14 -0.04 1.41 1.57 2jxbA8 LYS 37 H -0.20 0.26 0.38 -0.55 8.42 8.31 2jxbA8 LYS 37 HA -0.55 0.00 0.32 -0.75 4.32 3.34 2jxbA8 LYS 37 HB2 -0.76 0.04 -0.08 -0.04 1.87 1.03 2jxbA8 LYS 37 HB3 -1.36 -0.04 -0.01 -0.04 1.79 0.35 2jxbA8 LYS 37 HG2 -0.29 0.00 -0.13 -0.04 1.46 1.00 2jxbA8 LYS 37 HG3 -0.20 -0.11 -0.61 -0.04 1.46 0.50 2jxbA8 LYS 37 HD2 -0.20 -0.05 -0.07 -0.04 1.69 1.33 2jxbA8 LYS 37 HD3 -0.14 -0.04 -0.12 -0.04 1.68 1.34 2jxbA8 LYS 37 HE2 -0.06 -0.11 -0.42 -0.04 2.99 2.36 2jxbA8 LYS 37 HE3 0.10 0.03 0.02 -0.04 2.99 3.09 2jxbA8 TRP 38 H -0.11 0.25 -0.30 -0.55 7.97 7.26 2jxbA8 TRP 38 HA -0.02 0.13 0.68 -0.75 4.62 4.65 2jxbA8 TRP 38 HB2 -0.16 0.04 -0.08 -0.04 3.23 2.98 2jxbA8 TRP 38 HB3 -0.06 -0.03 0.13 -0.04 3.23 3.23 2jxbA8 TRP 38 HD1 0.10 -0.03 -0.04 -0.04 7.22 7.21 2jxbA8 TRP 38 HE1 0.09 0.11 -0.03 -0.04 10.20 10.33 2jxbA8 TRP 38 HE3 -0.01 -0.05 0.06 -0.04 7.59 7.54 2jxbA8 TRP 38 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 2jxbA8 TRP 38 HZ3 -0.00 -0.04 0.02 -0.04 7.13 7.08 2jxbA8 TRP 38 HH2 0.00 -0.02 0.00 -0.04 7.19 7.13 2jxbA8 ASP 39 H 0.23 0.18 0.10 -0.55 8.40 8.36 2jxbA8 ASP 39 HA 0.10 0.22 0.84 -0.75 4.63 5.03 2jxbA8 ASP 39 HB2 0.05 0.10 0.05 -0.04 2.71 2.87 2jxbA8 ASP 39 HB3 0.07 -0.28 0.19 -0.04 2.70 2.64 2jxbA8 TYR 40 H 0.14 0.65 0.31 -0.55 8.29 8.85 2jxbA8 TYR 40 HA -0.07 0.20 0.93 -0.75 4.56 4.86 2jxbA8 TYR 40 HB2 -0.07 0.00 -0.14 -0.04 3.06 2.81 2jxbA8 TYR 40 HB3 0.03 -0.02 -0.05 -0.04 2.98 2.89 2jxbA8 TYR 40 HD2 -0.12 0.07 -0.00 -0.04 7.15 7.06 2jxbA8 TYR 40 HE2 0.03 -0.01 0.02 -0.04 6.85 6.85 2jxbA8 THR 41 H -0.60 0.19 0.15 -0.55 8.28 7.48 2jxbA8 THR 41 HA -0.02 0.12 0.99 -0.75 4.39 4.72 2jxbA8 THR 41 HB -0.10 0.01 -0.05 -0.04 4.32 4.14 2jxbA8 THR 41 HG23 -0.25 0.00 0.03 -0.04 1.22 0.96 2jxbA8 ALA 42 H 0.03 0.08 0.02 -0.55 8.40 7.99 2jxbA8 ALA 42 HA 0.13 0.05 0.27 -0.75 4.34 4.03 2jxbA8 ALA 42 HB3 0.06 0.01 -0.26 -0.04 1.41 1.18 2jxbA8 GLN 43 H 0.11 0.04 0.20 -0.55 8.47 8.28 2jxbA8 GLN 43 HA 0.02 0.19 0.61 -0.75 4.36 4.43 2jxbA8 GLN 43 HB2 0.06 -0.11 0.11 -0.04 2.15 2.17 2jxbA8 GLN 43 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 2jxbA8 GLN 43 HG2 0.17 -0.01 0.05 -0.04 2.40 2.57 2jxbA8 GLN 43 HG3 0.09 0.16 0.02 -0.04 2.39 2.61 2jxbA8 GLN 43 HE21 0.26 0.20 0.07 -0.04 6.97 7.46 2jxbA8 GLN 43 HE22 0.69 -0.05 0.04 -0.04 7.69 8.34 2jxbA8 GLN 44 H -0.00 0.02 0.07 -0.55 8.47 8.01 2jxbA8 GLN 44 HA -0.01 0.28 0.63 -0.75 4.36 4.50 2jxbA8 GLN 44 HB2 -0.06 -0.11 0.20 -0.04 2.15 2.14 2jxbA8 GLN 44 HB3 -0.04 0.19 -0.07 -0.04 2.02 2.06 2jxbA8 GLN 44 HG2 -0.18 -0.08 0.00 -0.04 2.40 2.10 2jxbA8 GLN 44 HG3 -0.21 -0.18 -0.03 -0.04 2.39 1.93 2jxbA8 GLN 44 HE21 -0.09 -0.06 -0.13 -0.04 6.97 6.65 2jxbA8 GLN 44 HE22 0.07 0.04 -0.07 -0.04 7.69 7.69 2jxbA8 ASP 45 H -0.02 0.19 0.15 -0.55 8.40 8.17 2jxbA8 ASP 45 HA 0.01 0.17 0.45 -0.75 4.63 4.51 2jxbA8 ASP 45 HB2 -0.01 -0.05 0.12 -0.04 2.71 2.73 2jxbA8 ASP 45 HB3 0.00 0.07 0.08 -0.04 2.70 2.81 2jxbA8 GLN 46 H -0.07 -0.10 -0.31 -0.55 8.47 7.45 2jxbA8 GLN 46 HA 0.04 0.21 0.61 -0.75 4.36 4.47 2jxbA8 GLN 46 HB2 -0.16 -0.10 0.06 -0.04 2.15 1.92 2jxbA8 GLN 46 HB3 -0.28 -0.02 -0.11 -0.04 2.02 1.57 2jxbA8 GLN 46 HG2 -0.09 0.06 0.00 -0.04 2.40 2.34 2jxbA8 GLN 46 HG3 0.05 0.09 0.09 -0.04 2.39 2.58 2jxbA8 GLN 46 HE21 0.04 0.13 0.05 -0.04 6.97 7.14 2jxbA8 GLN 46 HE22 0.01 -0.16 0.06 -0.04 7.69 7.57 2jxbA8 GLU 47 H -0.04 -0.04 -0.26 -0.55 8.60 7.71 2jxbA8 GLU 47 HA 0.21 0.06 0.74 -0.75 4.29 4.55 2jxbA8 GLU 47 HB2 0.08 -0.15 0.15 -0.04 2.09 2.13 2jxbA8 GLU 47 HB3 0.28 0.15 0.22 -0.04 1.99 2.60 2jxbA8 GLU 47 HG2 -0.30 -0.10 -0.04 -0.04 2.34 1.87 2jxbA8 GLU 47 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 2jxbA8 LEU 48 H 0.27 0.59 0.34 -0.55 8.37 9.03 2jxbA8 LEU 48 HA 0.10 0.23 0.87 -0.75 4.35 4.80 2jxbA8 LEU 48 HB2 0.14 -0.16 -0.21 -0.04 1.64 1.36 2jxbA8 LEU 48 HB3 0.15 0.02 -0.25 -0.04 1.64 1.52 2jxbA8 LEU 48 HG 0.08 0.02 -0.01 -0.04 1.64 1.69 2jxbA8 LEU 48 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.76 2jxbA8 LEU 48 HD23 0.09 -0.00 -0.20 -0.04 0.89 0.74 2jxbA8 ASP 49 H 0.09 0.19 0.10 -0.55 8.40 8.23 2jxbA8 ASP 49 HA 0.12 0.17 0.87 -0.75 4.63 5.02 2jxbA8 ASP 49 HB2 0.06 -0.10 0.04 -0.04 2.71 2.66 2jxbA8 ASP 49 HB3 0.05 0.01 0.10 -0.04 2.70 2.82 2jxbA8 ILE 50 H 0.12 0.31 0.18 -0.55 8.25 8.31 2jxbA8 ILE 50 HA 0.07 0.15 0.85 -0.75 4.18 4.49 2jxbA8 ILE 50 HB 0.06 0.16 0.03 -0.04 1.89 2.09 2jxbA8 ILE 50 HG12 0.07 0.01 -0.16 -0.04 1.49 1.37 2jxbA8 ILE 50 HG13 0.13 -0.06 -0.22 -0.04 1.21 1.02 2jxbA8 ILE 50 HG23 0.08 0.04 -0.21 -0.04 0.93 0.80 2jxbA8 ILE 50 HD13 0.13 0.06 -0.04 -0.04 0.88 0.99 2jxbA8 LYS 51 H 0.05 0.12 0.16 -0.55 8.42 8.19 2jxbA8 LYS 51 HA 0.06 0.10 0.98 -0.75 4.32 4.71 2jxbA8 LYS 51 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.79 2jxbA8 LYS 51 HB3 0.03 0.15 -0.07 -0.04 1.79 1.86 2jxbA8 LYS 51 HG2 0.04 -0.15 0.13 -0.04 1.46 1.45 2jxbA8 LYS 51 HG3 0.04 0.03 0.00 -0.04 1.46 1.49 2jxbA8 LYS 51 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2jxbA8 LYS 51 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2jxbA8 LYS 51 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2jxbA8 LYS 51 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.93 2jxbA8 LYS 52 H 0.05 0.06 0.01 -0.55 8.42 7.99 2jxbA8 LYS 52 HA 0.00 0.18 0.17 -0.75 4.32 3.91 2jxbA8 LYS 52 HB2 0.02 0.09 -0.02 -0.04 1.87 1.92 2jxbA8 LYS 52 HB3 0.08 -0.05 0.07 -0.04 1.79 1.85 2jxbA8 LYS 52 HG2 0.04 -0.09 0.10 -0.04 1.46 1.47 2jxbA8 LYS 52 HG3 0.02 0.04 0.01 -0.04 1.46 1.48 2jxbA8 LYS 52 HD2 0.06 0.00 0.03 -0.04 1.69 1.75 2jxbA8 LYS 52 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 2jxbA8 LYS 52 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 2jxbA8 LYS 52 HE3 0.05 0.03 -0.00 -0.04 2.99 3.02 2jxbA8 ASN 53 H -0.09 0.48 0.17 -0.55 8.53 8.55 2jxbA8 ASN 53 HA -0.08 0.03 0.25 -0.75 4.76 4.22 2jxbA8 ASN 53 HB2 -0.04 -0.04 -0.20 -0.04 2.88 2.55 2jxbA8 ASN 53 HB3 -0.02 0.16 0.17 -0.04 2.79 3.06 2jxbA8 ASN 53 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 2jxbA8 ASN 53 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.67 2jxbA8 GLU 54 H -0.02 0.37 -0.06 -0.55 8.60 8.35 2jxbA8 GLU 54 HA 0.01 0.12 0.71 -0.75 4.29 4.37 2jxbA8 GLU 54 HB2 0.03 -0.03 -0.01 -0.04 2.09 2.03 2jxbA8 GLU 54 HB3 0.02 0.01 0.21 -0.04 1.99 2.19 2jxbA8 GLU 54 HG2 0.06 -0.11 0.05 -0.04 2.34 2.30 2jxbA8 GLU 54 HG3 0.05 0.11 -0.27 -0.04 2.34 2.19 2jxbA8 ARG 55 H 0.00 0.17 0.22 -0.55 8.46 8.30 2jxbA8 ARG 55 HA -0.04 0.37 1.03 -0.75 4.34 4.94 2jxbA8 ARG 55 HB2 -0.18 0.01 0.03 -0.04 1.90 1.73 2jxbA8 ARG 55 HB3 -0.09 0.03 0.01 -0.04 1.80 1.71 2jxbA8 ARG 55 HG2 -0.01 -0.07 0.17 -0.04 1.67 1.71 2jxbA8 ARG 55 HG3 -0.09 -0.01 0.00 -0.04 1.67 1.53 2jxbA8 ARG 55 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 2jxbA8 ARG 55 HD3 -0.02 0.06 0.16 -0.04 3.22 3.39 2jxbA8 LEU 56 H -0.06 0.39 0.26 -0.55 8.37 8.41 2jxbA8 LEU 56 HA 0.29 0.17 0.71 -0.75 4.35 4.77 2jxbA8 LEU 56 HB2 0.11 -0.06 -0.27 -0.04 1.64 1.37 2jxbA8 LEU 56 HB3 0.20 -0.06 -0.08 -0.04 1.64 1.67 2jxbA8 LEU 56 HG 0.25 0.01 0.04 -0.04 1.64 1.90 2jxbA8 LEU 56 HD13 0.10 0.02 -0.35 -0.04 0.93 0.66 2jxbA8 LEU 56 HD23 0.14 -0.05 -0.49 -0.04 0.89 0.45 2jxbA8 TRP 57 H 0.63 0.80 0.34 -0.55 7.97 9.19 2jxbA8 TRP 57 HA 0.00 0.26 0.97 -0.75 4.62 5.10 2jxbA8 TRP 57 HB2 0.01 -0.01 0.22 -0.04 3.23 3.40 2jxbA8 TRP 57 HB3 -0.00 0.08 0.01 -0.04 3.23 3.29 2jxbA8 TRP 57 HD1 -0.00 0.03 -0.02 -0.04 7.22 7.19 2jxbA8 TRP 57 HE1 -0.00 -0.01 -0.05 -0.04 10.20 10.10 2jxbA8 TRP 57 HE3 0.01 0.13 0.08 -0.04 7.59 7.77 2jxbA8 TRP 57 HZ2 0.00 0.00 -0.05 -0.04 7.44 7.35 2jxbA8 TRP 57 HZ3 0.01 -0.04 -0.06 -0.04 7.13 7.00 2jxbA8 TRP 57 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 2jxbA8 LEU 58 H -0.00 0.52 0.15 -0.55 8.37 8.49 2jxbA8 LEU 58 HA 0.07 -0.01 0.37 -0.75 4.35 4.03 2jxbA8 LEU 58 HB2 -0.05 -0.08 -0.35 -0.04 1.64 1.13 2jxbA8 LEU 58 HB3 -0.07 0.03 -0.17 -0.04 1.64 1.39 2jxbA8 LEU 58 HG 0.03 -0.07 -0.22 -0.04 1.64 1.34 2jxbA8 LEU 58 HD13 -0.27 0.01 -0.16 -0.04 0.93 0.48 2jxbA8 LEU 58 HD23 -0.07 0.01 -0.24 -0.04 0.89 0.55 2jxbA8 LEU 59 H 0.04 0.62 0.40 -0.55 8.37 8.89 2jxbA8 LEU 59 HA 0.04 0.18 0.84 -0.75 4.35 4.65 2jxbA8 LEU 59 HB2 0.01 -0.01 0.17 -0.04 1.64 1.76 2jxbA8 LEU 59 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 2jxbA8 LEU 59 HG 0.07 0.01 -0.14 -0.04 1.64 1.53 2jxbA8 LEU 59 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.71 2jxbA8 LEU 59 HD23 0.08 0.01 -0.22 -0.04 0.89 0.71 2jxbA8 ASP 60 H 0.01 0.29 0.23 -0.55 8.40 8.38 2jxbA8 ASP 60 HA -0.05 0.18 0.86 -0.75 4.63 4.86 2jxbA8 ASP 60 HB2 0.03 0.03 -0.11 -0.04 2.71 2.62 2jxbA8 ASP 60 HB3 0.06 -0.03 0.16 -0.04 2.70 2.85 2jxbA8 ASP 61 H -0.20 0.25 -0.04 -0.55 8.40 7.87 2jxbA8 ASP 61 HA -0.19 0.20 0.97 -0.75 4.63 4.86 2jxbA8 ASP 61 HB2 -2.29 0.10 0.05 -0.04 2.71 0.54 2jxbA8 ASP 61 HB3 -1.17 -0.06 -0.07 -0.04 2.70 1.36 2jxbA8 SER 62 H 0.10 0.12 -0.03 -0.55 8.46 8.10 2jxbA8 SER 62 HA 0.01 0.22 0.92 -0.75 4.49 4.88 2jxbA8 SER 62 HB2 0.06 -0.05 0.04 -0.04 3.95 3.96 2jxbA8 SER 62 HB3 0.08 0.02 -0.05 -0.04 3.93 3.94 2jxbA8 LYS 63 H 0.24 0.00 0.13 -0.55 8.42 8.23 2jxbA8 LYS 63 HA 0.18 0.18 0.63 -0.75 4.32 4.56 2jxbA8 LYS 63 HB2 0.22 0.03 0.15 -0.04 1.87 2.23 2jxbA8 LYS 63 HB3 0.23 -0.13 0.13 -0.04 1.79 1.98 2jxbA8 LYS 63 HG2 0.11 0.02 0.10 -0.04 1.46 1.65 2jxbA8 LYS 63 HG3 0.11 0.01 0.00 -0.04 1.46 1.54 2jxbA8 LYS 63 HD2 0.08 0.03 0.03 -0.04 1.69 1.79 2jxbA8 LYS 63 HD3 0.08 -0.04 0.06 -0.04 1.68 1.73 2jxbA8 LYS 63 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 2jxbA8 LYS 63 HE3 0.05 -0.00 0.02 -0.04 2.99 3.02 2jxbA8 THR 64 H 0.19 0.15 0.15 -0.55 8.28 8.22 2jxbA8 THR 64 HA 0.08 0.08 0.34 -0.75 4.39 4.14 2jxbA8 THR 64 HB 0.09 0.03 0.16 -0.04 4.32 4.56 2jxbA8 THR 64 HG23 0.29 0.05 0.13 -0.04 1.22 1.65 2jxbA8 TRP 65 H 0.47 -0.00 -0.32 -0.55 7.97 7.57 2jxbA8 TRP 65 HA -0.03 0.02 0.88 -0.75 4.62 4.74 2jxbA8 TRP 65 HB2 0.16 -0.05 0.02 -0.04 3.23 3.31 2jxbA8 TRP 65 HB3 0.30 0.06 -0.10 -0.04 3.23 3.45 2jxbA8 TRP 65 HD1 0.01 0.08 -0.17 -0.04 7.22 7.10 2jxbA8 TRP 65 HE1 0.00 0.07 -0.37 -0.04 10.20 9.87 2jxbA8 TRP 65 HE3 0.28 0.01 -0.26 -0.04 7.59 7.58 2jxbA8 TRP 65 HZ2 0.14 0.02 -0.05 -0.04 7.44 7.50 2jxbA8 TRP 65 HZ3 0.18 0.11 -0.33 -0.04 7.13 7.06 2jxbA8 TRP 65 HH2 0.22 0.04 -0.02 -0.04 7.19 7.39 2jxbA8 TRP 66 H 0.18 0.51 0.32 -0.55 7.97 8.43 2jxbA8 TRP 66 HA 0.16 0.26 1.04 -0.75 4.62 5.33 2jxbA8 TRP 66 HB2 0.03 -0.02 -0.06 -0.04 3.23 3.15 2jxbA8 TRP 66 HB3 0.05 -0.05 -0.09 -0.04 3.23 3.10 2jxbA8 TRP 66 HD1 0.11 0.21 -0.80 -0.04 7.22 6.71 2jxbA8 TRP 66 HE1 0.03 0.14 -0.31 -0.04 10.20 10.02 2jxbA8 TRP 66 HE3 -0.02 -0.08 -0.15 -0.04 7.59 7.30 2jxbA8 TRP 66 HZ2 -0.01 0.04 -0.07 -0.04 7.44 7.36 2jxbA8 TRP 66 HZ3 -0.04 -0.17 -0.07 -0.04 7.13 6.82 2jxbA8 TRP 66 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.12 2jxbA8 ARG 67 H 0.19 0.41 0.20 -0.55 8.46 8.71 2jxbA8 ARG 67 HA -0.03 0.29 1.14 -0.75 4.34 4.99 2jxbA8 ARG 67 HB2 -0.64 0.02 0.03 -0.04 1.90 1.28 2jxbA8 ARG 67 HB3 -0.07 -0.10 0.26 -0.04 1.80 1.84 2jxbA8 ARG 67 HG2 -0.08 -0.14 -0.14 -0.04 1.67 1.27 2jxbA8 ARG 67 HG3 -0.17 0.26 0.03 -0.04 1.67 1.75 2jxbA8 ARG 67 HD2 -0.13 -0.01 -0.10 -0.04 3.22 2.93 2jxbA8 ARG 67 HD3 -0.62 0.05 -0.12 -0.04 3.22 2.48 2jxbA8 VAL 68 H 0.06 0.33 0.16 -0.55 8.24 8.24 2jxbA8 VAL 68 HA 0.10 0.28 0.99 -0.75 4.13 4.75 2jxbA8 VAL 68 HB 0.15 -0.05 -0.26 -0.04 2.12 1.92 2jxbA8 VAL 68 HG13 0.15 -0.02 -0.53 -0.04 0.97 0.52 2jxbA8 VAL 68 HG23 0.12 0.00 -0.34 -0.04 0.95 0.70 2jxbA8 ARG 69 H 0.22 0.44 0.30 -0.55 8.46 8.87 2jxbA8 ARG 69 HA 0.07 0.36 1.13 -0.75 4.34 5.14 2jxbA8 ARG 69 HB2 0.04 -0.02 -0.13 -0.04 1.90 1.75 2jxbA8 ARG 69 HB3 0.07 -0.05 0.07 -0.04 1.80 1.85 2jxbA8 ARG 69 HG2 -0.08 0.05 -0.05 -0.04 1.67 1.56 2jxbA8 ARG 69 HG3 -0.03 0.04 -0.53 -0.04 1.67 1.11 2jxbA8 ARG 69 HD2 -0.17 -0.03 -0.08 -0.04 3.22 2.90 2jxbA8 ARG 69 HD3 -0.24 -0.02 -0.05 -0.04 3.22 2.86 2jxbA8 ASN 70 H 0.04 0.49 0.24 -0.55 8.53 8.76 2jxbA8 ASN 70 HA 0.22 0.23 0.84 -0.75 4.76 5.30 2jxbA8 ASN 70 HB2 0.06 -0.14 0.23 -0.04 2.88 2.99 2jxbA8 ASN 70 HB3 0.10 0.12 0.08 -0.04 2.79 3.05 2jxbA8 ASN 70 HD21 0.02 -0.09 0.04 -0.04 7.03 6.96 2jxbA8 ASN 70 HD22 0.01 0.10 -0.01 -0.04 7.74 7.81 2jxbA8 ALA 71 H 0.08 0.22 0.20 -0.55 8.40 8.37 2jxbA8 ALA 71 HA -0.25 0.16 0.47 -0.75 4.34 3.96 2jxbA8 ALA 71 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2jxbA8 ALA 72 H -0.02 -0.02 -0.41 -0.55 8.40 7.41 2jxbA8 ALA 72 HA -0.04 0.21 0.58 -0.75 4.34 4.33 2jxbA8 ALA 72 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2jxbA8 ASN 73 H -0.13 0.30 -0.64 -0.55 8.53 7.52 2jxbA8 ASN 73 HA -0.15 0.07 0.24 -0.75 4.76 4.17 2jxbA8 ASN 73 HB2 -0.06 0.12 0.15 -0.04 2.88 3.05 2jxbA8 ASN 73 HB3 -0.09 -0.03 0.12 -0.04 2.79 2.75 2jxbA8 ASN 73 HD21 -0.05 0.11 -0.18 -0.04 7.03 6.87 2jxbA8 ASN 73 HD22 -0.06 -0.02 -0.12 -0.04 7.74 7.50 2jxbA8 ARG 74 H -0.04 -0.15 -0.56 -0.55 8.46 7.16 2jxbA8 ARG 74 HA -0.01 0.20 0.69 -0.75 4.34 4.46 2jxbA8 ARG 74 HB2 -0.00 0.05 -0.05 -0.04 1.90 1.86 2jxbA8 ARG 74 HB3 0.01 -0.12 -0.03 -0.04 1.80 1.63 2jxbA8 ARG 74 HG2 0.02 -0.01 -0.09 -0.04 1.67 1.56 2jxbA8 ARG 74 HG3 0.01 0.01 0.08 -0.04 1.67 1.73 2jxbA8 ARG 74 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 2jxbA8 ARG 74 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2jxbA8 THR 75 H 0.00 0.22 0.18 -0.55 8.28 8.14 2jxbA8 THR 75 HA 0.01 0.26 1.08 -0.75 4.39 4.99 2jxbA8 THR 75 HB -0.03 0.03 -0.05 -0.04 4.32 4.23 2jxbA8 THR 75 HG23 -0.01 0.00 -0.23 -0.04 1.22 0.94 2jxbA8 GLY 76 H 0.01 0.44 0.24 -0.55 8.43 8.58 2jxbA8 GLY 76 HA2 0.05 0.30 0.70 -0.51 4.01 4.55 2jxbA8 GLY 76 HA3 0.08 -0.02 0.08 -0.51 4.01 3.64 2jxbA8 TYR 77 H 0.27 0.17 0.21 -0.55 8.29 8.39 2jxbA8 TYR 77 HA 0.29 0.28 1.03 -0.75 4.56 5.41 2jxbA8 TYR 77 HB2 0.11 0.03 0.05 -0.04 3.06 3.20 2jxbA8 TYR 77 HB3 0.51 -0.08 -0.05 -0.04 2.98 3.32 2jxbA8 TYR 77 HD2 0.22 0.11 -0.13 -0.04 7.15 7.30 2jxbA8 TYR 77 HE2 0.13 0.03 -0.07 -0.04 6.85 6.89 2jxbA8 VAL 78 H 0.60 0.54 0.26 -0.55 8.24 9.10 2jxbA8 VAL 78 HA 0.17 0.10 0.61 -0.75 4.13 4.27 2jxbA8 VAL 78 HB -0.05 0.07 -0.15 -0.04 2.12 1.95 2jxbA8 VAL 78 HG13 0.17 0.00 -0.24 -0.04 0.97 0.86 2jxbA8 VAL 78 HG23 0.13 -0.02 -0.24 -0.04 0.95 0.78 2jxbA8 PRO 79 HA -1.89 0.07 0.51 -0.51 4.44 2.61 2jxbA8 PRO 79 HB2 -0.81 -0.04 0.07 -0.04 2.28 1.46 2jxbA8 PRO 79 HB3 -1.26 0.04 0.11 -0.04 2.02 0.87 2jxbA8 PRO 79 HG2 -0.34 0.00 0.11 -0.04 2.03 1.76 2jxbA8 PRO 79 HG3 -0.42 0.09 0.07 -0.04 2.03 1.73 2jxbA8 PRO 79 HD2 -0.25 0.16 0.17 -0.04 3.68 3.71 2jxbA8 PRO 79 HD3 -0.88 0.12 0.14 -0.04 3.65 2.99 2jxbA8 SER 80 H -0.84 0.43 0.37 -0.55 8.46 7.87 2jxbA8 SER 80 HA -1.03 0.00 0.38 -0.75 4.49 3.09 2jxbA8 SER 80 HB2 -2.32 0.00 0.15 -0.04 3.95 1.74 2jxbA8 SER 80 HB3 -0.82 0.11 0.21 -0.04 3.93 3.39 2jxbA8 ASN 81 H -0.61 -0.06 -0.47 -0.55 8.53 6.86 2jxbA8 ASN 81 HA -0.30 0.16 0.50 -0.75 4.76 4.37 2jxbA8 ASN 81 HB2 -0.33 0.06 0.06 -0.04 2.88 2.63 2jxbA8 ASN 81 HB3 -0.45 -0.09 0.09 -0.04 2.79 2.30 2jxbA8 ASN 81 HD21 -0.45 -0.02 -0.12 -0.04 7.03 6.40 2jxbA8 ASN 81 HD22 -1.42 0.10 -0.22 -0.04 7.74 6.15 2jxbA8 TYR 82 H -0.40 0.21 -0.25 -0.55 8.29 7.30 2jxbA8 TYR 82 HA 0.18 0.20 0.67 -0.75 4.56 4.85 2jxbA8 TYR 82 HB2 -0.32 0.03 0.02 -0.04 3.06 2.75 2jxbA8 TYR 82 HB3 -0.01 -0.07 0.02 -0.04 2.98 2.88 2jxbA8 TYR 82 HD2 -0.39 -0.00 -0.06 -0.04 7.15 6.65 2jxbA8 TYR 82 HE2 -0.49 -0.03 -0.09 -0.04 6.85 6.20 2jxbA8 VAL 83 H -0.24 0.23 -0.57 -0.55 8.24 7.11 2jxbA8 VAL 83 HA -0.10 -0.04 1.02 -0.75 4.13 4.26 2jxbA8 VAL 83 HB -0.16 0.04 -0.22 -0.04 2.12 1.74 2jxbA8 VAL 83 HG13 -0.29 0.01 -0.19 -0.04 0.97 0.47 2jxbA8 VAL 83 HG23 0.03 -0.03 -0.29 -0.04 0.95 0.62 2jxbA8 GLU 84 H -0.05 0.62 0.19 -0.55 8.60 8.82 2jxbA8 GLU 84 HA 0.03 0.04 0.64 -0.75 4.29 4.25 2jxbA8 GLU 84 HB2 -0.09 0.14 -0.08 -0.04 2.09 2.02 2jxbA8 GLU 84 HB3 -0.12 -0.03 0.03 -0.04 1.99 1.83 2jxbA8 GLU 84 HG2 -0.06 0.01 -0.06 -0.04 2.34 2.20 2jxbA8 GLU 84 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 2jxbA8 ARG 85 H 0.22 0.12 0.11 -0.55 8.46 8.36 2jxbA8 ARG 85 HA 0.04 -0.10 0.50 -0.75 4.34 4.01 2jxbA8 ARG 85 HB2 -0.01 0.01 0.12 -0.04 1.90 1.99 2jxbA8 ARG 85 HB3 0.08 -0.04 0.11 -0.04 1.80 1.91 2jxbA8 ARG 85 HG2 0.03 0.02 0.01 -0.04 1.67 1.68 2jxbA8 ARG 85 HG3 0.16 -0.02 0.10 -0.04 1.67 1.86 2jxbA8 ARG 85 HD2 -0.00 -0.08 -0.46 -0.04 3.22 2.63 2jxbA8 ARG 85 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 2jxbA8 LYS 86 H -0.04 0.19 0.14 -0.55 8.42 8.16 2jxbA8 LYS 86 HA -0.04 0.17 0.26 -0.75 4.32 3.96 2jxbA8 LYS 86 HB2 -0.06 0.02 0.07 -0.04 1.87 1.86 2jxbA8 LYS 86 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.79 2jxbA8 LYS 86 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.42 2jxbA8 LYS 86 HG3 -0.05 0.03 0.01 -0.04 1.46 1.42 2jxbA8 LYS 86 HD2 -0.07 0.00 -0.00 -0.04 1.69 1.58 2jxbA8 LYS 86 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 2jxbA8 LYS 86 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 2jxbA8 LYS 86 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90