============================================================================= 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 -5.497 -12.769 8.359 -99.200 -91.000 TYR 14 0.840 9.940 6.868 6.528 -99.200 -91.000 HIS 27 0.900 16.522 10.381 -12.021 -99.200 -91.000 TRP 38 1.040 -6.767 0.994 3.333 -99.200 -91.000 TRP6 38 1.020 -8.453 -0.455 2.545 -99.200 -91.000 TYR 40 0.840 -0.768 5.251 7.286 -99.200 -91.000 TRP 57 1.040 -0.008 13.300 -11.856 -99.200 -91.000 TRP6 57 1.020 -1.853 14.247 -10.731 -99.200 -91.000 TRP 65 1.040 6.936 2.802 3.337 -99.200 -91.000 TRP6 65 1.020 5.761 4.646 4.224 -99.200 -91.000 TRP 66 1.040 4.946 1.382 -4.255 -99.200 -91.000 TRP6 66 1.020 2.898 0.537 -5.064 -99.200 -91.000 TYR 77 0.840 9.803 9.550 0.295 -99.200 -91.000 TYR 82 0.840 -1.709 1.523 5.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxbA12 HIS 1 HA -0.02 -0.12 0.21 -0.75 4.63 3.95 2jxbA12 HIS 1 HB2 -0.02 -0.06 -0.00 -0.04 3.26 3.14 2jxbA12 HIS 1 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.18 2jxbA12 HIS 1 HD2 -0.03 0.05 -0.12 -0.04 6.97 6.82 2jxbA12 HIS 1 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2jxbA12 MET 2 H 0.04 0.04 0.03 -0.55 8.47 8.03 2jxbA12 MET 2 HA -0.05 0.22 0.59 -0.75 4.52 4.53 2jxbA12 MET 2 HB2 -0.06 0.04 -0.26 -0.04 2.15 1.83 2jxbA12 MET 2 HB3 -0.03 -0.07 0.11 -0.04 2.03 2.00 2jxbA12 MET 2 HG2 -0.05 -0.06 0.08 -0.04 2.63 2.55 2jxbA12 MET 2 HG3 -0.08 0.07 0.09 -0.04 2.56 2.60 2jxbA12 MET 2 HE3 -0.06 0.01 0.03 -0.04 2.10 2.03 2jxbA12 LYS 3 H 0.05 0.10 0.05 -0.55 8.42 8.05 2jxbA12 LYS 3 HA -0.02 0.15 0.89 -0.75 4.32 4.59 2jxbA12 LYS 3 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.88 2jxbA12 LYS 3 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2jxbA12 LYS 3 HG2 0.03 0.00 0.06 -0.04 1.46 1.51 2jxbA12 LYS 3 HG3 -0.00 0.02 -0.17 -0.04 1.46 1.27 2jxbA12 LYS 3 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2jxbA12 LYS 3 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2jxbA12 LYS 3 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2jxbA12 LYS 3 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2jxbA12 GLU 4 H -0.02 0.02 0.14 -0.55 8.60 8.19 2jxbA12 GLU 4 HA -0.03 -0.04 0.34 -0.75 4.29 3.80 2jxbA12 GLU 4 HB2 -0.02 0.34 0.05 -0.04 2.09 2.42 2jxbA12 GLU 4 HB3 -0.02 -0.12 0.18 -0.04 1.99 1.98 2jxbA12 GLU 4 HG2 -0.01 -0.12 -0.38 -0.04 2.34 1.79 2jxbA12 GLU 4 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.23 2jxbA12 ARG 5 H -0.04 -0.01 0.13 -0.55 8.46 8.00 2jxbA12 ARG 5 HA -0.12 0.08 0.45 -0.75 4.34 4.00 2jxbA12 ARG 5 HB2 -0.03 -0.10 0.14 -0.04 1.90 1.87 2jxbA12 ARG 5 HB3 -0.04 0.18 0.03 -0.04 1.80 1.93 2jxbA12 ARG 5 HG2 -0.05 0.03 0.06 -0.04 1.67 1.66 2jxbA12 ARG 5 HG3 -0.07 -0.03 0.02 -0.04 1.67 1.55 2jxbA12 ARG 5 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 2jxbA12 ARG 5 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 2jxbA12 PRO 6 HA -0.11 0.11 0.39 -0.51 4.44 4.32 2jxbA12 PRO 6 HB2 -0.28 0.12 0.02 -0.04 2.28 2.10 2jxbA12 PRO 6 HB3 -0.32 0.01 0.09 -0.04 2.02 1.75 2jxbA12 PRO 6 HG2 -0.16 0.02 -0.00 -0.04 2.03 1.85 2jxbA12 PRO 6 HG3 -0.57 -0.00 0.04 -0.04 2.03 1.46 2jxbA12 PRO 6 HD2 -0.14 0.00 0.19 -0.04 3.68 3.69 2jxbA12 PRO 6 HD3 -0.30 0.14 0.17 -0.04 3.65 3.61 2jxbA12 PRO 7 HA 0.02 0.05 0.41 -0.51 4.44 4.42 2jxbA12 PRO 7 HB2 0.02 0.08 0.03 -0.04 2.28 2.37 2jxbA12 PRO 7 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2jxbA12 PRO 7 HG2 -0.06 0.04 0.01 -0.04 2.03 1.97 2jxbA12 PRO 7 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2jxbA12 PRO 7 HD2 -0.13 0.07 0.19 -0.04 3.68 3.77 2jxbA12 PRO 7 HD3 -0.04 0.16 0.17 -0.04 3.65 3.90 2jxbA12 PRO 8 HA 0.22 0.07 0.40 -0.51 4.44 4.62 2jxbA12 PRO 8 HB2 0.13 0.00 0.12 -0.04 2.28 2.49 2jxbA12 PRO 8 HB3 0.11 0.01 0.14 -0.04 2.02 2.25 2jxbA12 PRO 8 HG2 0.08 0.06 0.01 -0.04 2.03 2.14 2jxbA12 PRO 8 HG3 0.06 0.01 0.08 -0.04 2.03 2.15 2jxbA12 PRO 8 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 2jxbA12 PRO 8 HD3 0.05 0.14 0.18 -0.04 3.65 3.98 2jxbA12 VAL 9 H 0.24 0.05 0.14 -0.55 8.24 8.11 2jxbA12 VAL 9 HA 0.20 0.08 0.35 -0.75 4.13 4.01 2jxbA12 VAL 9 HB 0.56 -0.01 -0.08 -0.04 2.12 2.55 2jxbA12 VAL 9 HG13 0.22 0.00 0.06 -0.04 0.97 1.21 2jxbA12 VAL 9 HG23 0.30 -0.01 0.05 -0.04 0.95 1.26 2jxbA12 PRO 10 HA 0.07 0.15 0.38 -0.51 4.44 4.53 2jxbA12 PRO 10 HB2 0.03 0.02 0.17 -0.04 2.28 2.47 2jxbA12 PRO 10 HB3 -0.03 0.10 0.11 -0.04 2.02 2.15 2jxbA12 PRO 10 HG2 -0.16 -0.03 -0.01 -0.04 2.03 1.79 2jxbA12 PRO 10 HG3 -0.26 -0.07 0.09 -0.04 2.03 1.74 2jxbA12 PRO 10 HD2 -0.17 -0.01 0.13 -0.04 3.68 3.58 2jxbA12 PRO 10 HD3 -0.03 0.21 0.15 -0.04 3.65 3.93 2jxbA12 ASN 11 H 0.13 0.56 0.21 -0.55 8.53 8.88 2jxbA12 ASN 11 HA 0.08 0.04 0.32 -0.75 4.76 4.45 2jxbA12 ASN 11 HB2 0.03 -0.00 0.06 -0.04 2.88 2.93 2jxbA12 ASN 11 HB3 0.04 0.01 0.05 -0.04 2.79 2.86 2jxbA12 ASN 11 HD21 0.07 -0.06 0.13 -0.04 7.03 7.13 2jxbA12 ASN 11 HD22 0.07 -0.06 -0.04 -0.04 7.74 7.68 2jxbA12 PRO 12 HA -0.30 0.03 0.34 -0.51 4.44 4.00 2jxbA12 PRO 12 HB2 -1.12 -0.08 -0.06 -0.04 2.28 0.97 2jxbA12 PRO 12 HB3 -0.32 0.00 -0.03 -0.04 2.02 1.63 2jxbA12 PRO 12 HG2 -0.22 0.04 0.07 -0.04 2.03 1.88 2jxbA12 PRO 12 HG3 0.12 0.03 0.01 -0.04 2.03 2.15 2jxbA12 PRO 12 HD2 0.05 0.12 0.12 -0.04 3.68 3.93 2jxbA12 PRO 12 HD3 0.29 0.08 -0.19 -0.04 3.65 3.79 2jxbA12 ASP 13 H -0.45 0.12 0.06 -0.55 8.40 7.58 2jxbA12 ASP 13 HA -0.34 0.21 0.83 -0.75 4.63 4.58 2jxbA12 ASP 13 HB2 -0.10 0.12 -0.10 -0.04 2.71 2.59 2jxbA12 ASP 13 HB3 -0.10 -0.04 0.19 -0.04 2.70 2.71 2jxbA12 TYR 14 H -1.10 0.10 -0.12 -0.55 8.29 6.62 2jxbA12 TYR 14 HA -0.30 0.24 0.78 -0.75 4.56 4.53 2jxbA12 TYR 14 HB2 -0.43 0.04 -0.02 -0.04 3.06 2.61 2jxbA12 TYR 14 HB3 -0.66 -0.01 -0.06 -0.04 2.98 2.21 2jxbA12 TYR 14 HD2 -0.82 0.03 -0.29 -0.04 7.15 6.04 2jxbA12 TYR 14 HE2 -0.68 0.02 -0.08 -0.04 6.85 6.08 2jxbA12 ASN 15 H -0.46 -0.02 -0.05 -0.55 8.53 7.45 2jxbA12 ASN 15 HA 0.07 0.08 0.54 -0.75 4.76 4.70 2jxbA12 ASN 15 HB2 -0.23 -0.06 0.10 -0.04 2.88 2.65 2jxbA12 ASN 15 HB3 -0.08 0.05 -0.02 -0.04 2.79 2.71 2jxbA12 ASN 15 HD21 0.31 -0.09 -0.11 -0.04 7.03 7.10 2jxbA12 ASN 15 HD22 0.12 0.00 -0.03 -0.04 7.74 7.80 2jxbA12 SER 16 H 0.01 0.26 0.20 -0.55 8.46 8.39 2jxbA12 SER 16 HA -0.02 0.16 0.66 -0.75 4.49 4.53 2jxbA12 SER 16 HB2 -0.02 -0.00 0.06 -0.04 3.95 3.95 2jxbA12 SER 16 HB3 -0.02 0.09 -0.35 -0.04 3.93 3.61 2jxbA12 LEU 17 H -0.01 0.13 0.12 -0.55 8.37 8.07 2jxbA12 LEU 17 HA 0.00 0.07 0.44 -0.75 4.35 4.10 2jxbA12 LEU 17 HB2 -0.00 -0.09 0.17 -0.04 1.64 1.68 2jxbA12 LEU 17 HB3 0.00 0.16 0.03 -0.04 1.64 1.79 2jxbA12 LEU 17 HG -0.00 -0.02 0.04 -0.04 1.64 1.61 2jxbA12 LEU 17 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.92 2jxbA12 LEU 17 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2jxbA12 LYS 18 H 0.01 -0.06 -0.09 -0.55 8.42 7.72 2jxbA12 LYS 18 HA 0.01 -0.02 0.26 -0.75 4.32 3.82 2jxbA12 LYS 18 HB2 0.02 0.19 -0.62 -0.04 1.87 1.41 2jxbA12 LYS 18 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.74 2jxbA12 LYS 18 HG2 0.03 -0.04 0.01 -0.04 1.46 1.41 2jxbA12 LYS 18 HG3 0.03 0.02 -0.11 -0.04 1.46 1.35 2jxbA12 LYS 18 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.54 2jxbA12 LYS 18 HD3 0.04 0.02 -0.05 -0.04 1.68 1.64 2jxbA12 LYS 18 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2jxbA12 LYS 18 HE3 0.03 0.08 -0.08 -0.04 2.99 2.98 2jxbA12 LYS 19 H 0.01 0.01 0.08 -0.55 8.42 7.98 2jxbA12 LYS 19 HA 0.01 0.24 0.84 -0.75 4.32 4.65 2jxbA12 LYS 19 HB2 0.01 -0.06 -0.12 -0.04 1.87 1.66 2jxbA12 LYS 19 HB3 0.01 0.03 0.03 -0.04 1.79 1.83 2jxbA12 LYS 19 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 2jxbA12 LYS 19 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 2jxbA12 LYS 19 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2jxbA12 LYS 19 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2jxbA12 LYS 19 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2jxbA12 LYS 19 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2jxbA12 GLY 20 H 0.01 0.13 0.14 -0.55 8.43 8.17 2jxbA12 GLY 20 HA2 0.01 0.05 0.48 -0.51 4.01 4.05 2jxbA12 GLY 20 HA3 0.01 0.08 0.29 -0.51 4.01 3.89 2jxbA12 SER 21 H 0.01 0.13 0.13 -0.55 8.46 8.18 2jxbA12 SER 21 HA 0.02 0.06 0.48 -0.75 4.49 4.29 2jxbA12 SER 21 HB2 0.00 -0.10 0.22 -0.04 3.95 4.03 2jxbA12 SER 21 HB3 0.00 0.17 0.06 -0.04 3.93 4.12 2jxbA12 LEU 22 H 0.00 -0.04 0.03 -0.55 8.37 7.82 2jxbA12 LEU 22 HA -0.00 -0.01 0.30 -0.75 4.35 3.89 2jxbA12 LEU 22 HB2 0.00 0.29 -0.11 -0.04 1.64 1.78 2jxbA12 LEU 22 HB3 0.00 -0.08 0.11 -0.04 1.64 1.63 2jxbA12 LEU 22 HG 0.00 -0.18 -0.39 -0.04 1.64 1.04 2jxbA12 LEU 22 HD13 0.01 0.04 -0.16 -0.04 0.93 0.77 2jxbA12 LEU 22 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2jxbA12 VAL 23 H -0.00 0.15 0.15 -0.55 8.24 7.99 2jxbA12 VAL 23 HA -0.01 0.20 0.91 -0.75 4.13 4.47 2jxbA12 VAL 23 HB -0.01 0.01 -0.09 -0.04 2.12 1.99 2jxbA12 VAL 23 HG13 -0.01 -0.02 0.08 -0.04 0.97 0.98 2jxbA12 VAL 23 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.83 2jxbA12 LYS 24 H -0.02 0.28 0.17 -0.55 8.42 8.30 2jxbA12 LYS 24 HA -0.01 0.11 0.67 -0.75 4.32 4.34 2jxbA12 LYS 24 HB2 -0.01 -0.01 -0.21 -0.04 1.87 1.60 2jxbA12 LYS 24 HB3 -0.02 0.09 0.07 -0.04 1.79 1.89 2jxbA12 LYS 24 HG2 -0.00 -0.06 0.18 -0.04 1.46 1.54 2jxbA12 LYS 24 HG3 -0.00 0.06 0.04 -0.04 1.46 1.51 2jxbA12 LYS 24 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 2jxbA12 LYS 24 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2jxbA12 LYS 24 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2jxbA12 LYS 24 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jxbA12 ASN 25 H -0.02 0.06 0.14 -0.55 8.53 8.16 2jxbA12 ASN 25 HA -0.03 0.08 0.41 -0.75 4.76 4.46 2jxbA12 ASN 25 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 2jxbA12 ASN 25 HB3 -0.01 0.07 0.18 -0.04 2.79 2.99 2jxbA12 ASN 25 HD21 -0.00 -0.00 0.04 -0.04 7.03 7.02 2jxbA12 ASN 25 HD22 0.00 0.05 0.07 -0.04 7.74 7.81 2jxbA12 LEU 26 H -0.05 0.15 0.20 -0.55 8.37 8.12 2jxbA12 LEU 26 HA -0.28 0.18 0.86 -0.75 4.35 4.36 2jxbA12 LEU 26 HB2 -0.06 -0.03 0.03 -0.04 1.64 1.54 2jxbA12 LEU 26 HB3 -0.07 0.13 0.07 -0.04 1.64 1.73 2jxbA12 LEU 26 HG -0.15 0.01 0.10 -0.04 1.64 1.55 2jxbA12 LEU 26 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.72 2jxbA12 LEU 26 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2jxbA12 HIS 27 H -0.26 0.10 0.12 -0.55 8.41 7.83 2jxbA12 HIS 27 HA 0.01 0.20 0.71 -0.75 4.63 4.79 2jxbA12 HIS 27 HB2 0.01 -0.01 0.09 -0.04 3.26 3.32 2jxbA12 HIS 27 HB3 0.01 -0.07 0.21 -0.04 3.20 3.30 2jxbA12 HIS 27 HD2 0.02 0.01 0.02 -0.04 6.97 6.97 2jxbA12 HIS 27 HE1 0.02 0.03 -0.08 -0.04 7.75 7.67 2jxbA12 MET 28 H 0.12 0.11 0.18 -0.55 8.47 8.33 2jxbA12 MET 28 HA 0.04 0.13 0.54 -0.75 4.52 4.48 2jxbA12 MET 28 HB2 0.04 -0.08 0.18 -0.04 2.15 2.24 2jxbA12 MET 28 HB3 0.03 0.15 0.05 -0.04 2.03 2.21 2jxbA12 MET 28 HG2 0.03 0.02 0.03 -0.04 2.63 2.67 2jxbA12 MET 28 HG3 0.03 -0.03 0.05 -0.04 2.56 2.57 2jxbA12 MET 28 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2jxbA12 THR 29 H 0.10 -0.13 -0.10 -0.55 8.28 7.60 2jxbA12 THR 29 HA 0.06 -0.00 0.31 -0.75 4.39 4.01 2jxbA12 THR 29 HB 0.05 0.18 0.11 -0.04 4.32 4.62 2jxbA12 THR 29 HG23 0.06 0.01 0.09 -0.04 1.22 1.34 2jxbA12 GLU 30 H 0.05 0.19 0.23 -0.55 8.60 8.52 2jxbA12 GLU 30 HA 0.02 0.21 0.70 -0.75 4.29 4.47 2jxbA12 GLU 30 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 2jxbA12 GLU 30 HB3 -0.00 -0.10 0.15 -0.04 1.99 1.99 2jxbA12 GLU 30 HG2 0.01 0.27 -0.35 -0.04 2.34 2.23 2jxbA12 GLU 30 HG3 0.01 -0.04 -0.30 -0.04 2.34 1.97 2jxbA12 GLU 31 H 0.01 0.14 0.06 -0.55 8.60 8.26 2jxbA12 GLU 31 HA 0.10 0.25 0.92 -0.75 4.29 4.80 2jxbA12 GLU 31 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 2jxbA12 GLU 31 HB3 0.05 0.02 0.14 -0.04 1.99 2.16 2jxbA12 GLU 31 HG2 0.06 0.09 -0.60 -0.04 2.34 1.84 2jxbA12 GLU 31 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.24 2jxbA12 VAL 32 H 0.02 0.27 -0.03 -0.55 8.24 7.94 2jxbA12 VAL 32 HA -0.07 0.20 0.92 -0.75 4.13 4.43 2jxbA12 VAL 32 HB -0.06 0.01 -0.02 -0.04 2.12 2.01 2jxbA12 VAL 32 HG13 -0.10 0.01 0.01 -0.04 0.97 0.85 2jxbA12 VAL 32 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.79 2jxbA12 ILE 33 H -0.11 0.22 0.22 -0.55 8.25 8.03 2jxbA12 ILE 33 HA -0.17 0.15 1.08 -0.75 4.18 4.49 2jxbA12 ILE 33 HB -0.22 -0.05 0.09 -0.04 1.89 1.66 2jxbA12 ILE 33 HG12 -0.83 0.12 -0.00 -0.04 1.49 0.74 2jxbA12 ILE 33 HG13 -0.39 -0.06 -0.59 -0.04 1.21 0.13 2jxbA12 ILE 33 HG23 -0.29 -0.02 -0.00 -0.04 0.93 0.58 2jxbA12 ILE 33 HD13 -0.63 -0.01 -0.10 -0.04 0.88 0.11 2jxbA12 VAL 34 H -0.05 0.29 0.17 -0.55 8.24 8.10 2jxbA12 VAL 34 HA -0.00 0.11 0.92 -0.75 4.13 4.41 2jxbA12 VAL 34 HB 0.11 -0.03 -0.16 -0.04 2.12 2.00 2jxbA12 VAL 34 HG13 0.11 0.01 -0.32 -0.04 0.97 0.73 2jxbA12 VAL 34 HG23 0.25 0.01 -0.21 -0.04 0.95 0.97 2jxbA12 ILE 35 H -0.01 0.25 -0.16 -0.55 8.25 7.78 2jxbA12 ILE 35 HA -0.05 0.40 0.95 -0.75 4.18 4.72 2jxbA12 ILE 35 HB -0.10 0.15 0.03 -0.04 1.89 1.93 2jxbA12 ILE 35 HG12 -0.06 -0.13 -0.19 -0.04 1.49 1.07 2jxbA12 ILE 35 HG13 -0.07 0.05 -0.14 -0.04 1.21 1.00 2jxbA12 ILE 35 HG23 -0.08 0.00 -0.21 -0.04 0.93 0.60 2jxbA12 ILE 35 HD13 -0.09 0.01 -0.36 -0.04 0.88 0.39 2jxbA12 ALA 36 H -0.05 0.61 0.21 -0.55 8.40 8.62 2jxbA12 ALA 36 HA -0.14 0.00 0.65 -0.75 4.34 4.09 2jxbA12 ALA 36 HB3 -0.02 0.06 0.09 -0.04 1.41 1.50 2jxbA12 LYS 37 H -0.45 0.23 0.29 -0.55 8.42 7.94 2jxbA12 LYS 37 HA -0.67 -0.00 0.32 -0.75 4.32 3.22 2jxbA12 LYS 37 HB2 -1.55 0.07 -0.08 -0.04 1.87 0.27 2jxbA12 LYS 37 HB3 -3.17 -0.02 -0.04 -0.04 1.79 -1.48 2jxbA12 LYS 37 HG2 -0.68 -0.03 -0.04 -0.04 1.46 0.67 2jxbA12 LYS 37 HG3 -0.50 -0.02 -0.12 -0.04 1.46 0.79 2jxbA12 LYS 37 HD2 -0.26 -0.03 -0.14 -0.04 1.69 1.21 2jxbA12 LYS 37 HD3 -0.38 0.05 -0.47 -0.04 1.68 0.84 2jxbA12 LYS 37 HE2 -0.27 -0.03 -0.03 -0.04 2.99 2.62 2jxbA12 LYS 37 HE3 -0.16 -0.08 -0.03 -0.04 2.99 2.67 2jxbA12 TRP 38 H -0.41 0.27 -0.30 -0.55 7.97 6.98 2jxbA12 TRP 38 HA 0.03 0.11 0.69 -0.75 4.62 4.69 2jxbA12 TRP 38 HB2 0.13 0.07 -0.02 -0.04 3.23 3.37 2jxbA12 TRP 38 HB3 0.05 0.01 0.11 -0.04 3.23 3.36 2jxbA12 TRP 38 HD1 0.09 -0.03 -0.07 -0.04 7.22 7.17 2jxbA12 TRP 38 HE1 -0.34 0.13 -0.00 -0.04 10.20 9.95 2jxbA12 TRP 38 HE3 -0.01 0.01 -0.01 -0.04 7.59 7.54 2jxbA12 TRP 38 HZ2 -0.14 0.05 -0.02 -0.04 7.44 7.29 2jxbA12 TRP 38 HZ3 -0.03 -0.03 0.00 -0.04 7.13 7.03 2jxbA12 TRP 38 HH2 -0.06 -0.01 -0.01 -0.04 7.19 7.07 2jxbA12 ASP 39 H 0.35 0.16 0.11 -0.55 8.40 8.47 2jxbA12 ASP 39 HA 0.17 0.25 0.74 -0.75 4.63 5.03 2jxbA12 ASP 39 HB2 0.11 0.10 0.05 -0.04 2.71 2.93 2jxbA12 ASP 39 HB3 0.11 -0.32 0.19 -0.04 2.70 2.64 2jxbA12 TYR 40 H 0.19 0.66 0.33 -0.55 8.29 8.92 2jxbA12 TYR 40 HA 0.01 0.19 0.93 -0.75 4.56 4.94 2jxbA12 TYR 40 HB2 -0.03 0.03 -0.13 -0.04 3.06 2.89 2jxbA12 TYR 40 HB3 -0.06 -0.03 -0.01 -0.04 2.98 2.84 2jxbA12 TYR 40 HD2 -0.11 0.08 0.00 -0.04 7.15 7.08 2jxbA12 TYR 40 HE2 -0.13 -0.01 0.03 -0.04 6.85 6.70 2jxbA12 THR 41 H -0.69 0.19 0.14 -0.55 8.28 7.38 2jxbA12 THR 41 HA -0.05 0.14 0.95 -0.75 4.39 4.67 2jxbA12 THR 41 HB -0.21 -0.01 0.03 -0.04 4.32 4.09 2jxbA12 THR 41 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.01 2jxbA12 ALA 42 H -0.01 0.13 -0.03 -0.55 8.40 7.94 2jxbA12 ALA 42 HA 0.07 -0.01 0.22 -0.75 4.34 3.86 2jxbA12 ALA 42 HB3 0.02 0.04 -0.20 -0.04 1.41 1.22 2jxbA12 GLN 43 H 0.05 0.13 0.29 -0.55 8.47 8.40 2jxbA12 GLN 43 HA -0.02 0.09 0.36 -0.75 4.36 4.03 2jxbA12 GLN 43 HB2 0.06 -0.00 0.06 -0.04 2.15 2.23 2jxbA12 GLN 43 HB3 0.04 0.05 0.16 -0.04 2.02 2.23 2jxbA12 GLN 43 HG2 0.10 -0.20 0.10 -0.04 2.40 2.36 2jxbA12 GLN 43 HG3 0.18 -0.01 -0.02 -0.04 2.39 2.49 2jxbA12 GLN 43 HE21 0.30 -0.09 0.11 -0.04 6.97 7.25 2jxbA12 GLN 43 HE22 0.75 0.01 0.05 -0.04 7.69 8.45 2jxbA12 GLN 44 H 0.00 -0.03 -0.34 -0.55 8.47 7.56 2jxbA12 GLN 44 HA -0.00 0.29 0.75 -0.75 4.36 4.64 2jxbA12 GLN 44 HB2 -0.10 -0.17 0.02 -0.04 2.15 1.86 2jxbA12 GLN 44 HB3 -0.01 -0.05 0.18 -0.04 2.02 2.09 2jxbA12 GLN 44 HG2 0.04 0.18 -0.14 -0.04 2.40 2.43 2jxbA12 GLN 44 HG3 0.05 -0.12 -0.45 -0.04 2.39 1.83 2jxbA12 GLN 44 HE21 0.14 0.05 -0.07 -0.04 6.97 7.04 2jxbA12 GLN 44 HE22 0.23 -0.00 -0.04 -0.04 7.69 7.83 2jxbA12 ASP 45 H -0.02 0.13 0.14 -0.55 8.40 8.11 2jxbA12 ASP 45 HA -0.02 0.23 0.60 -0.75 4.63 4.69 2jxbA12 ASP 45 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 2jxbA12 ASP 45 HB3 -0.01 0.06 0.05 -0.04 2.70 2.75 2jxbA12 GLN 46 H -0.07 -0.08 -0.05 -0.55 8.47 7.72 2jxbA12 GLN 46 HA -0.02 0.18 0.52 -0.75 4.36 4.29 2jxbA12 GLN 46 HB2 -0.17 -0.10 0.07 -0.04 2.15 1.91 2jxbA12 GLN 46 HB3 -0.10 -0.00 -0.11 -0.04 2.02 1.76 2jxbA12 GLN 46 HG2 0.11 0.04 -0.02 -0.04 2.40 2.49 2jxbA12 GLN 46 HG3 0.04 0.06 0.01 -0.04 2.39 2.46 2jxbA12 GLN 46 HE21 0.06 0.07 -0.03 -0.04 6.97 7.04 2jxbA12 GLN 46 HE22 0.05 0.02 -0.01 -0.04 7.69 7.70 2jxbA12 GLU 47 H -0.12 -0.12 -0.30 -0.55 8.60 7.52 2jxbA12 GLU 47 HA 0.13 0.00 0.55 -0.75 4.29 4.23 2jxbA12 GLU 47 HB2 0.03 -0.14 -0.00 -0.04 2.09 1.94 2jxbA12 GLU 47 HB3 0.26 0.16 0.12 -0.04 1.99 2.49 2jxbA12 GLU 47 HG2 0.10 0.02 -0.02 -0.04 2.34 2.41 2jxbA12 GLU 47 HG3 -0.32 0.02 -0.10 -0.04 2.34 1.90 2jxbA12 LEU 48 H 0.20 0.68 0.33 -0.55 8.37 9.04 2jxbA12 LEU 48 HA 0.04 0.25 0.89 -0.75 4.35 4.78 2jxbA12 LEU 48 HB2 0.06 -0.16 -0.09 -0.04 1.64 1.40 2jxbA12 LEU 48 HB3 0.09 0.01 -0.22 -0.04 1.64 1.48 2jxbA12 LEU 48 HG 0.02 0.07 -0.02 -0.04 1.64 1.67 2jxbA12 LEU 48 HD13 0.02 0.00 -0.21 -0.04 0.93 0.70 2jxbA12 LEU 48 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 2jxbA12 ASP 49 H 0.05 0.20 0.11 -0.55 8.40 8.21 2jxbA12 ASP 49 HA 0.08 0.17 0.88 -0.75 4.63 5.00 2jxbA12 ASP 49 HB2 0.03 0.06 0.04 -0.04 2.71 2.80 2jxbA12 ASP 49 HB3 0.02 -0.18 0.18 -0.04 2.70 2.68 2jxbA12 ILE 50 H 0.11 0.25 0.18 -0.55 8.25 8.24 2jxbA12 ILE 50 HA 0.06 0.16 0.93 -0.75 4.18 4.58 2jxbA12 ILE 50 HB 0.06 0.17 -0.00 -0.04 1.89 2.07 2jxbA12 ILE 50 HG12 0.05 0.00 -0.13 -0.04 1.49 1.37 2jxbA12 ILE 50 HG13 0.09 -0.04 -0.15 -0.04 1.21 1.08 2jxbA12 ILE 50 HG23 0.06 0.02 -0.19 -0.04 0.93 0.79 2jxbA12 ILE 50 HD13 0.13 0.05 0.01 -0.04 0.88 1.03 2jxbA12 LYS 51 H 0.05 0.13 0.13 -0.55 8.42 8.18 2jxbA12 LYS 51 HA 0.08 0.10 0.91 -0.75 4.32 4.66 2jxbA12 LYS 51 HB2 0.05 -0.04 0.03 -0.04 1.87 1.86 2jxbA12 LYS 51 HB3 0.05 0.19 -0.07 -0.04 1.79 1.92 2jxbA12 LYS 51 HG2 0.06 -0.01 0.07 -0.04 1.46 1.54 2jxbA12 LYS 51 HG3 0.04 0.00 -0.03 -0.04 1.46 1.43 2jxbA12 LYS 51 HD2 0.04 0.08 -0.00 -0.04 1.69 1.77 2jxbA12 LYS 51 HD3 0.06 -0.09 0.06 -0.04 1.68 1.67 2jxbA12 LYS 51 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2jxbA12 LYS 51 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2jxbA12 LYS 52 H 0.09 0.04 0.01 -0.55 8.42 8.00 2jxbA12 LYS 52 HA 0.07 0.12 0.05 -0.75 4.32 3.81 2jxbA12 LYS 52 HB2 0.09 -0.07 0.11 -0.04 1.87 1.96 2jxbA12 LYS 52 HB3 0.07 0.05 -0.09 -0.04 1.79 1.78 2jxbA12 LYS 52 HG2 0.16 0.21 0.10 -0.04 1.46 1.88 2jxbA12 LYS 52 HG3 0.23 -0.21 0.09 -0.04 1.46 1.53 2jxbA12 LYS 52 HD2 0.21 0.03 0.07 -0.04 1.69 1.96 2jxbA12 LYS 52 HD3 0.12 -0.05 0.05 -0.04 1.68 1.76 2jxbA12 LYS 52 HE2 0.08 0.03 -0.03 -0.04 2.99 3.03 2jxbA12 LYS 52 HE3 0.11 0.02 0.02 -0.04 2.99 3.11 2jxbA12 ASN 53 H -0.03 0.36 0.08 -0.55 8.53 8.40 2jxbA12 ASN 53 HA -0.06 0.02 0.28 -0.75 4.76 4.25 2jxbA12 ASN 53 HB2 -0.01 -0.01 -0.05 -0.04 2.88 2.77 2jxbA12 ASN 53 HB3 0.00 0.12 -0.05 -0.04 2.79 2.82 2jxbA12 ASN 53 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 2jxbA12 ASN 53 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 2jxbA12 GLU 54 H -0.03 0.20 0.01 -0.55 8.60 8.24 2jxbA12 GLU 54 HA 0.01 0.16 0.97 -0.75 4.29 4.67 2jxbA12 GLU 54 HB2 0.03 0.10 -0.10 -0.04 2.09 2.08 2jxbA12 GLU 54 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 2jxbA12 GLU 54 HG2 0.05 -0.11 -0.02 -0.04 2.34 2.22 2jxbA12 GLU 54 HG3 0.04 0.15 -0.19 -0.04 2.34 2.30 2jxbA12 ARG 55 H -0.01 0.17 0.17 -0.55 8.46 8.23 2jxbA12 ARG 55 HA -0.06 0.38 0.98 -0.75 4.34 4.88 2jxbA12 ARG 55 HB2 -0.21 0.02 0.01 -0.04 1.90 1.68 2jxbA12 ARG 55 HB3 -0.10 0.01 -0.01 -0.04 1.80 1.65 2jxbA12 ARG 55 HG2 -0.05 0.03 0.09 -0.04 1.67 1.70 2jxbA12 ARG 55 HG3 -0.06 -0.04 0.08 -0.04 1.67 1.62 2jxbA12 ARG 55 HD2 -0.17 0.01 -0.04 -0.04 3.22 2.99 2jxbA12 ARG 55 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.12 2jxbA12 LEU 56 H -0.10 0.42 0.33 -0.55 8.37 8.49 2jxbA12 LEU 56 HA 0.23 0.16 0.77 -0.75 4.35 4.75 2jxbA12 LEU 56 HB2 0.09 -0.05 -0.19 -0.04 1.64 1.44 2jxbA12 LEU 56 HB3 0.20 -0.08 -0.02 -0.04 1.64 1.71 2jxbA12 LEU 56 HG 0.24 0.00 0.08 -0.04 1.64 1.92 2jxbA12 LEU 56 HD13 0.08 -0.01 -0.43 -0.04 0.93 0.54 2jxbA12 LEU 56 HD23 0.13 -0.06 -0.50 -0.04 0.89 0.42 2jxbA12 TRP 57 H 0.65 0.77 0.34 -0.55 7.97 9.18 2jxbA12 TRP 57 HA 0.01 0.28 0.97 -0.75 4.62 5.12 2jxbA12 TRP 57 HB2 0.01 -0.07 0.21 -0.04 3.23 3.33 2jxbA12 TRP 57 HB3 0.00 0.09 0.02 -0.04 3.23 3.31 2jxbA12 TRP 57 HD1 -0.00 0.05 -0.00 -0.04 7.22 7.22 2jxbA12 TRP 57 HE1 -0.00 0.00 -0.05 -0.04 10.20 10.11 2jxbA12 TRP 57 HE3 0.01 0.19 0.06 -0.04 7.59 7.80 2jxbA12 TRP 57 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.35 2jxbA12 TRP 57 HZ3 0.00 -0.04 -0.06 -0.04 7.13 6.99 2jxbA12 TRP 57 HH2 0.00 -0.01 -0.06 -0.04 7.19 7.09 2jxbA12 LEU 58 H 0.02 0.51 0.15 -0.55 8.37 8.50 2jxbA12 LEU 58 HA 0.10 -0.01 0.35 -0.75 4.35 4.04 2jxbA12 LEU 58 HB2 -0.04 -0.06 -0.39 -0.04 1.64 1.12 2jxbA12 LEU 58 HB3 -0.05 0.02 -0.23 -0.04 1.64 1.34 2jxbA12 LEU 58 HG 0.05 -0.07 -0.23 -0.04 1.64 1.35 2jxbA12 LEU 58 HD13 -0.21 0.01 -0.21 -0.04 0.93 0.48 2jxbA12 LEU 58 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.59 2jxbA12 LEU 59 H 0.10 0.63 0.39 -0.55 8.37 8.94 2jxbA12 LEU 59 HA 0.07 0.13 0.86 -0.75 4.35 4.66 2jxbA12 LEU 59 HB2 0.11 -0.04 0.23 -0.04 1.64 1.89 2jxbA12 LEU 59 HB3 0.08 -0.05 0.04 -0.04 1.64 1.67 2jxbA12 LEU 59 HG 0.11 0.05 -0.07 -0.04 1.64 1.70 2jxbA12 LEU 59 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 2jxbA12 LEU 59 HD23 0.10 -0.01 -0.24 -0.04 0.89 0.70 2jxbA12 ASP 60 H 0.11 0.31 0.23 -0.55 8.40 8.50 2jxbA12 ASP 60 HA 0.00 0.18 0.87 -0.75 4.63 4.93 2jxbA12 ASP 60 HB2 0.08 0.07 -0.05 -0.04 2.71 2.78 2jxbA12 ASP 60 HB3 0.14 -0.00 0.17 -0.04 2.70 2.96 2jxbA12 ASP 61 H -0.15 0.25 -0.06 -0.55 8.40 7.90 2jxbA12 ASP 61 HA -0.13 0.20 0.96 -0.75 4.63 4.90 2jxbA12 ASP 61 HB2 -2.04 0.11 0.06 -0.04 2.71 0.80 2jxbA12 ASP 61 HB3 -1.07 -0.06 -0.07 -0.04 2.70 1.46 2jxbA12 SER 62 H 0.10 0.11 -0.05 -0.55 8.46 8.07 2jxbA12 SER 62 HA 0.01 0.22 0.91 -0.75 4.49 4.88 2jxbA12 SER 62 HB2 0.05 -0.06 0.05 -0.04 3.95 3.95 2jxbA12 SER 62 HB3 0.06 0.03 -0.05 -0.04 3.93 3.93 2jxbA12 LYS 63 H 0.21 -0.02 0.12 -0.55 8.42 8.18 2jxbA12 LYS 63 HA 0.17 0.18 0.61 -0.75 4.32 4.52 2jxbA12 LYS 63 HB2 0.18 0.02 0.16 -0.04 1.87 2.19 2jxbA12 LYS 63 HB3 0.19 -0.12 0.15 -0.04 1.79 1.97 2jxbA12 LYS 63 HG2 0.10 0.03 0.09 -0.04 1.46 1.64 2jxbA12 LYS 63 HG3 0.09 -0.01 0.00 -0.04 1.46 1.50 2jxbA12 LYS 63 HD2 0.05 0.01 0.04 -0.04 1.69 1.75 2jxbA12 LYS 63 HD3 0.06 -0.02 0.06 -0.04 1.68 1.75 2jxbA12 LYS 63 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 2jxbA12 LYS 63 HE3 0.04 0.00 0.03 -0.04 2.99 3.03 2jxbA12 THR 64 H 0.18 0.15 0.15 -0.55 8.28 8.22 2jxbA12 THR 64 HA 0.09 0.09 0.34 -0.75 4.39 4.15 2jxbA12 THR 64 HB 0.11 0.03 0.16 -0.04 4.32 4.58 2jxbA12 THR 64 HG23 0.30 0.05 0.13 -0.04 1.22 1.65 2jxbA12 TRP 65 H 0.42 0.00 -0.31 -0.55 7.97 7.54 2jxbA12 TRP 65 HA -0.08 0.02 0.89 -0.75 4.62 4.69 2jxbA12 TRP 65 HB2 0.07 -0.05 0.01 -0.04 3.23 3.22 2jxbA12 TRP 65 HB3 0.12 0.04 -0.12 -0.04 3.23 3.24 2jxbA12 TRP 65 HD1 0.01 0.08 -0.17 -0.04 7.22 7.10 2jxbA12 TRP 65 HE1 0.03 0.08 -0.37 -0.04 10.20 9.90 2jxbA12 TRP 65 HE3 0.18 -0.00 -0.27 -0.04 7.59 7.45 2jxbA12 TRP 65 HZ2 0.15 0.02 -0.05 -0.04 7.44 7.52 2jxbA12 TRP 65 HZ3 0.12 0.11 -0.35 -0.04 7.13 6.97 2jxbA12 TRP 65 HH2 0.20 0.03 -0.03 -0.04 7.19 7.35 2jxbA12 TRP 66 H 0.13 0.52 0.32 -0.55 7.97 8.40 2jxbA12 TRP 66 HA 0.17 0.27 1.04 -0.75 4.62 5.34 2jxbA12 TRP 66 HB2 0.05 -0.01 -0.06 -0.04 3.23 3.16 2jxbA12 TRP 66 HB3 0.08 -0.06 -0.10 -0.04 3.23 3.10 2jxbA12 TRP 66 HD1 0.10 0.21 -0.77 -0.04 7.22 6.72 2jxbA12 TRP 66 HE1 0.03 0.16 -0.32 -0.04 10.20 10.03 2jxbA12 TRP 66 HE3 -0.02 -0.08 -0.16 -0.04 7.59 7.29 2jxbA12 TRP 66 HZ2 -0.01 0.04 -0.07 -0.04 7.44 7.36 2jxbA12 TRP 66 HZ3 -0.05 -0.16 -0.10 -0.04 7.13 6.78 2jxbA12 TRP 66 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 2jxbA12 ARG 67 H 0.33 0.42 0.18 -0.55 8.46 8.84 2jxbA12 ARG 67 HA 0.30 0.30 1.13 -0.75 4.34 5.31 2jxbA12 ARG 67 HB2 0.46 0.03 0.03 -0.04 1.90 2.38 2jxbA12 ARG 67 HB3 0.25 -0.09 0.27 -0.04 1.80 2.19 2jxbA12 ARG 67 HG2 0.10 -0.15 -0.14 -0.04 1.67 1.44 2jxbA12 ARG 67 HG3 -0.00 0.27 -0.03 -0.04 1.67 1.87 2jxbA12 ARG 67 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 2jxbA12 ARG 67 HD3 -0.04 0.04 -0.09 -0.04 3.22 3.09 2jxbA12 VAL 68 H 0.16 0.32 0.14 -0.55 8.24 8.31 2jxbA12 VAL 68 HA 0.15 0.28 0.99 -0.75 4.13 4.80 2jxbA12 VAL 68 HB 0.16 -0.04 -0.28 -0.04 2.12 1.92 2jxbA12 VAL 68 HG13 0.17 -0.03 -0.48 -0.04 0.97 0.59 2jxbA12 VAL 68 HG23 0.13 0.01 -0.31 -0.04 0.95 0.75 2jxbA12 ARG 69 H 0.24 0.43 0.29 -0.55 8.46 8.87 2jxbA12 ARG 69 HA 0.06 0.27 1.10 -0.75 4.34 5.02 2jxbA12 ARG 69 HB2 0.05 -0.00 -0.06 -0.04 1.90 1.85 2jxbA12 ARG 69 HB3 0.07 -0.05 0.07 -0.04 1.80 1.86 2jxbA12 ARG 69 HG2 -0.09 0.08 0.02 -0.04 1.67 1.64 2jxbA12 ARG 69 HG3 -0.04 0.06 -0.38 -0.04 1.67 1.27 2jxbA12 ARG 69 HD2 -0.10 0.02 -0.19 -0.04 3.22 2.91 2jxbA12 ARG 69 HD3 -0.16 -0.02 -0.08 -0.04 3.22 2.92 2jxbA12 ASN 70 H 0.03 0.46 0.27 -0.55 8.53 8.74 2jxbA12 ASN 70 HA 0.28 0.27 0.99 -0.75 4.76 5.54 2jxbA12 ASN 70 HB2 0.07 -0.14 0.21 -0.04 2.88 2.98 2jxbA12 ASN 70 HB3 0.11 0.12 0.06 -0.04 2.79 3.03 2jxbA12 ASN 70 HD21 -0.01 -0.30 -0.03 -0.04 7.03 6.65 2jxbA12 ASN 70 HD22 -0.01 0.08 0.05 -0.04 7.74 7.82 2jxbA12 ALA 71 H 0.12 0.24 0.20 -0.55 8.40 8.41 2jxbA12 ALA 71 HA -0.17 0.15 0.49 -0.75 4.34 4.06 2jxbA12 ALA 71 HB3 0.06 0.03 0.13 -0.04 1.41 1.60 2jxbA12 ALA 72 H -0.01 -0.02 -0.48 -0.55 8.40 7.34 2jxbA12 ALA 72 HA -0.03 0.18 0.53 -0.75 4.34 4.27 2jxbA12 ALA 72 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2jxbA12 ASN 73 H -0.11 0.26 -0.59 -0.55 8.53 7.55 2jxbA12 ASN 73 HA -0.15 0.05 0.26 -0.75 4.76 4.17 2jxbA12 ASN 73 HB2 -0.06 0.12 0.17 -0.04 2.88 3.07 2jxbA12 ASN 73 HB3 -0.09 -0.04 0.13 -0.04 2.79 2.74 2jxbA12 ASN 73 HD21 -0.05 0.09 -0.15 -0.04 7.03 6.88 2jxbA12 ASN 73 HD22 -0.05 -0.02 -0.10 -0.04 7.74 7.53 2jxbA12 ARG 74 H -0.05 -0.11 -0.51 -0.55 8.46 7.24 2jxbA12 ARG 74 HA -0.05 0.23 0.89 -0.75 4.34 4.66 2jxbA12 ARG 74 HB2 -0.03 0.11 -0.09 -0.04 1.90 1.84 2jxbA12 ARG 74 HB3 -0.02 -0.11 -0.05 -0.04 1.80 1.58 2jxbA12 ARG 74 HG2 -0.03 0.04 -0.15 -0.04 1.67 1.48 2jxbA12 ARG 74 HG3 -0.04 -0.01 0.11 -0.04 1.67 1.68 2jxbA12 ARG 74 HD2 -0.03 0.01 0.00 -0.04 3.22 3.17 2jxbA12 ARG 74 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2jxbA12 THR 75 H -0.05 0.22 0.17 -0.55 8.28 8.07 2jxbA12 THR 75 HA -0.03 0.19 1.06 -0.75 4.39 4.86 2jxbA12 THR 75 HB -0.07 0.04 -0.06 -0.04 4.32 4.19 2jxbA12 THR 75 HG23 -0.02 -0.00 -0.20 -0.04 1.22 0.95 2jxbA12 GLY 76 H -0.05 0.45 0.25 -0.55 8.43 8.53 2jxbA12 GLY 76 HA2 -0.32 0.28 0.76 -0.51 4.01 4.22 2jxbA12 GLY 76 HA3 -0.08 -0.01 0.20 -0.51 4.01 3.62 2jxbA12 TYR 77 H 0.02 0.23 0.21 -0.55 8.29 8.21 2jxbA12 TYR 77 HA 0.25 0.28 1.03 -0.75 4.56 5.36 2jxbA12 TYR 77 HB2 0.04 -0.09 -0.05 -0.04 3.06 2.93 2jxbA12 TYR 77 HB3 0.44 -0.03 -0.04 -0.04 2.98 3.30 2jxbA12 TYR 77 HD2 0.02 -0.01 -0.22 -0.04 7.15 6.90 2jxbA12 TYR 77 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 2jxbA12 VAL 78 H 0.56 0.53 0.26 -0.55 8.24 9.04 2jxbA12 VAL 78 HA 0.11 0.11 0.63 -0.75 4.13 4.22 2jxbA12 VAL 78 HB -0.11 0.07 -0.13 -0.04 2.12 1.90 2jxbA12 VAL 78 HG13 0.12 0.01 -0.21 -0.04 0.97 0.84 2jxbA12 VAL 78 HG23 0.12 -0.03 -0.22 -0.04 0.95 0.78 2jxbA12 PRO 79 HA -1.87 0.07 0.51 -0.51 4.44 2.64 2jxbA12 PRO 79 HB2 -0.45 -0.03 0.07 -0.04 2.28 1.83 2jxbA12 PRO 79 HB3 -1.24 0.04 0.11 -0.04 2.02 0.89 2jxbA12 PRO 79 HG2 -0.77 0.01 0.12 -0.04 2.03 1.35 2jxbA12 PRO 79 HG3 -1.21 0.09 0.08 -0.04 2.03 0.94 2jxbA12 PRO 79 HD2 -0.45 0.16 0.18 -0.04 3.68 3.52 2jxbA12 PRO 79 HD3 -1.01 0.12 0.14 -0.04 3.65 2.86 2jxbA12 SER 80 H -0.85 0.44 0.38 -0.55 8.46 7.88 2jxbA12 SER 80 HA -1.12 -0.01 0.36 -0.75 4.49 2.97 2jxbA12 SER 80 HB2 -2.24 -0.04 0.10 -0.04 3.95 1.73 2jxbA12 SER 80 HB3 -2.08 0.10 0.19 -0.04 3.93 2.10 2jxbA12 ASN 81 H -0.44 -0.05 -0.48 -0.55 8.53 7.02 2jxbA12 ASN 81 HA -0.24 0.16 0.49 -0.75 4.76 4.42 2jxbA12 ASN 81 HB2 -0.14 -0.12 0.04 -0.04 2.88 2.62 2jxbA12 ASN 81 HB3 -0.27 0.10 -0.05 -0.04 2.79 2.53 2jxbA12 ASN 81 HD21 -0.06 0.13 -0.04 -0.04 7.03 7.02 2jxbA12 ASN 81 HD22 -0.05 -0.02 -0.00 -0.04 7.74 7.62 2jxbA12 TYR 82 H -0.11 0.26 -0.25 -0.55 8.29 7.64 2jxbA12 TYR 82 HA 0.07 0.20 0.68 -0.75 4.56 4.76 2jxbA12 TYR 82 HB2 -0.40 0.04 0.01 -0.04 3.06 2.68 2jxbA12 TYR 82 HB3 -0.06 -0.06 0.02 -0.04 2.98 2.84 2jxbA12 TYR 82 HD2 -0.13 -0.09 -0.09 -0.04 7.15 6.80 2jxbA12 TYR 82 HE2 -0.06 0.00 -0.16 -0.04 6.85 6.59 2jxbA12 VAL 83 H -0.30 0.25 -0.53 -0.55 8.24 7.12 2jxbA12 VAL 83 HA -0.22 -0.03 0.99 -0.75 4.13 4.12 2jxbA12 VAL 83 HB -0.19 0.03 -0.25 -0.04 2.12 1.67 2jxbA12 VAL 83 HG13 -0.21 0.00 -0.23 -0.04 0.97 0.50 2jxbA12 VAL 83 HG23 -0.00 -0.01 -0.37 -0.04 0.95 0.53 2jxbA12 GLU 84 H -0.09 0.57 0.16 -0.55 8.60 8.69 2jxbA12 GLU 84 HA 0.03 0.05 0.64 -0.75 4.29 4.26 2jxbA12 GLU 84 HB2 -0.16 0.16 -0.05 -0.04 2.09 2.00 2jxbA12 GLU 84 HB3 -0.19 -0.02 0.03 -0.04 1.99 1.76 2jxbA12 GLU 84 HG2 -0.09 -0.03 -0.01 -0.04 2.34 2.16 2jxbA12 GLU 84 HG3 -0.06 0.09 -0.21 -0.04 2.34 2.12 2jxbA12 ARG 85 H 0.19 0.15 0.13 -0.55 8.46 8.38 2jxbA12 ARG 85 HA 0.01 -0.06 0.60 -0.75 4.34 4.13 2jxbA12 ARG 85 HB2 -0.03 0.06 0.15 -0.04 1.90 2.04 2jxbA12 ARG 85 HB3 0.04 -0.04 0.10 -0.04 1.80 1.85 2jxbA12 ARG 85 HG2 0.08 -0.02 0.09 -0.04 1.67 1.77 2jxbA12 ARG 85 HG3 -0.01 0.04 -0.13 -0.04 1.67 1.52 2jxbA12 ARG 85 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 2jxbA12 ARG 85 HD3 -0.16 -0.04 -0.01 -0.04 3.22 2.98 2jxbA12 LYS 86 H -0.05 0.23 0.16 -0.55 8.42 8.21 2jxbA12 LYS 86 HA -0.05 0.03 0.22 -0.75 4.32 3.77 2jxbA12 LYS 86 HB2 -0.03 0.19 -0.01 -0.04 1.87 1.98 2jxbA12 LYS 86 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.77 2jxbA12 LYS 86 HG2 -0.05 -0.02 -0.00 -0.04 1.46 1.35 2jxbA12 LYS 86 HG3 -0.03 0.00 -0.26 -0.04 1.46 1.14 2jxbA12 LYS 86 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 2jxbA12 LYS 86 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 2jxbA12 LYS 86 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2jxbA12 LYS 86 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93