============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 14 1.000 10.979 8.078 4.662 -99.200 -91.000 PHE 19 1.000 5.415 7.523 -6.541 -99.200 -91.000 PHE 20 1.000 9.097 6.952 -1.934 -99.200 -91.000 TYR 31 0.840 -9.013 0.313 -4.129 -99.200 -91.000 PHE 34 1.000 -10.515 -3.630 -6.034 -99.200 -91.000 HIS 39 0.900 -20.484 2.298 -3.125 -99.200 -91.000 PHE 46 1.000 -11.472 -1.890 0.271 -99.200 -91.000 PHE 59 1.000 -1.376 9.258 -0.566 -99.200 -91.000 PHE 70 1.000 -2.791 -4.104 -0.848 -99.200 -91.000 PHE 71 1.000 6.445 -6.184 -3.543 -99.200 -91.000 TRP 75 1.040 6.571 -11.183 -2.077 -99.200 -91.000 TRP6 75 1.020 6.671 -11.064 -4.460 -99.200 -91.000 TYR 87 0.840 2.003 -5.845 4.967 -99.200 -91.000 TYR 98 0.840 -7.456 0.111 11.106 -99.200 -91.000 TRP 112 1.040 -0.656 4.067 -0.061 -99.200 -91.000 TRP6 112 1.020 -2.562 3.053 0.988 -99.200 -91.000 TRP 115 1.040 -8.843 5.803 8.417 -99.200 -91.000 TRP6 115 1.020 -7.006 6.941 9.452 -99.200 -91.000 HIS 119 0.900 -16.818 7.330 1.743 -99.200 -91.000 PHE 129 1.000 13.132 3.290 5.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jhbA6 GLY 1 H 0.01 0.00 -0.00 -0.55 8.43 7.89 2jhbA6 GLY 1 HA2 0.01 -0.05 0.12 -0.51 4.01 3.58 2jhbA6 GLY 1 HA3 0.01 -0.08 0.19 -0.51 4.01 3.62 2jhbA6 SER 2 H 0.01 0.25 0.04 -0.55 8.46 8.21 2jhbA6 SER 2 HA 0.01 0.14 0.48 -0.75 4.49 4.36 2jhbA6 SER 2 HB2 0.01 0.06 -0.17 -0.04 3.95 3.80 2jhbA6 SER 2 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 2jhbA6 MET 3 H 0.02 0.25 -0.06 -0.55 8.47 8.13 2jhbA6 MET 3 HA 0.02 0.18 0.84 -0.75 4.52 4.81 2jhbA6 MET 3 HB2 0.02 -0.08 -0.14 -0.04 2.15 1.91 2jhbA6 MET 3 HB3 0.02 0.02 0.12 -0.04 2.03 2.15 2jhbA6 MET 3 HG2 0.03 0.09 -0.02 -0.04 2.63 2.69 2jhbA6 MET 3 HG3 0.02 0.01 0.09 -0.04 2.56 2.65 2jhbA6 MET 3 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 2jhbA6 PRO 4 HA 0.03 0.05 0.35 -0.51 4.44 4.36 2jhbA6 PRO 4 HB2 0.03 0.08 -0.09 -0.04 2.28 2.26 2jhbA6 PRO 4 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 2jhbA6 PRO 4 HG2 0.03 0.05 -0.01 -0.04 2.03 2.05 2jhbA6 PRO 4 HG3 0.02 0.02 0.01 -0.04 2.03 2.03 2jhbA6 PRO 4 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 2jhbA6 PRO 4 HD3 0.02 0.12 -0.07 -0.04 3.65 3.67 2jhbA6 ARG 5 H 0.04 -0.08 0.26 -0.55 8.46 8.13 2jhbA6 ARG 5 HA 0.06 0.14 0.46 -0.75 4.34 4.24 2jhbA6 ARG 5 HB2 0.03 0.04 0.03 -0.04 1.90 1.97 2jhbA6 ARG 5 HB3 0.05 -0.06 0.05 -0.04 1.80 1.79 2jhbA6 ARG 5 HG2 0.05 0.08 -0.44 -0.04 1.67 1.32 2jhbA6 ARG 5 HG3 0.04 0.01 -0.18 -0.04 1.67 1.50 2jhbA6 ARG 5 HD2 0.09 -0.00 -0.05 -0.04 3.22 3.22 2jhbA6 ARG 5 HD3 0.10 -0.06 -0.01 -0.04 3.22 3.21 2jhbA6 VAL 6 H 0.04 -0.02 0.25 -0.55 8.24 7.96 2jhbA6 VAL 6 HA 0.05 0.06 0.78 -0.75 4.13 4.27 2jhbA6 VAL 6 HB 0.05 0.07 0.14 -0.04 2.12 2.34 2jhbA6 VAL 6 HG13 0.03 -0.01 -0.36 -0.04 0.97 0.59 2jhbA6 VAL 6 HG23 0.03 -0.00 0.00 -0.04 0.95 0.94 2jhbA6 VAL 7 H 0.07 0.39 0.24 -0.55 8.24 8.39 2jhbA6 VAL 7 HA 0.04 0.20 0.66 -0.75 4.13 4.28 2jhbA6 VAL 7 HB 0.05 -0.01 0.04 -0.04 2.12 2.16 2jhbA6 VAL 7 HG13 0.06 0.02 -0.26 -0.04 0.97 0.75 2jhbA6 VAL 7 HG23 0.09 -0.03 -0.40 -0.04 0.95 0.58 2jhbA6 PRO 8 HA 0.04 0.20 0.63 -0.51 4.44 4.79 2jhbA6 PRO 8 HB2 0.03 0.00 0.09 -0.04 2.28 2.36 2jhbA6 PRO 8 HB3 0.03 0.12 0.10 -0.04 2.02 2.22 2jhbA6 PRO 8 HG2 0.03 -0.10 0.13 -0.04 2.03 2.06 2jhbA6 PRO 8 HG3 0.02 0.12 0.08 -0.04 2.03 2.21 2jhbA6 PRO 8 HD2 0.04 0.08 0.12 -0.04 3.68 3.88 2jhbA6 PRO 8 HD3 0.03 0.21 0.12 -0.04 3.65 3.97 2jhbA6 ASP 9 H 0.04 0.19 0.02 -0.55 8.40 8.11 2jhbA6 ASP 9 HA 0.05 0.14 0.59 -0.75 4.63 4.67 2jhbA6 ASP 9 HB2 0.03 0.10 0.11 -0.04 2.71 2.91 2jhbA6 ASP 9 HB3 0.04 0.01 0.20 -0.04 2.70 2.91 2jhbA6 GLN 10 H 0.10 0.57 0.11 -0.55 8.47 8.70 2jhbA6 GLN 10 HA 0.17 0.09 0.36 -0.75 4.36 4.22 2jhbA6 GLN 10 HB2 0.23 -0.01 0.11 -0.04 2.15 2.44 2jhbA6 GLN 10 HB3 0.32 -0.09 0.03 -0.04 2.02 2.24 2jhbA6 GLN 10 HG2 0.12 0.12 0.16 -0.04 2.40 2.76 2jhbA6 GLN 10 HG3 0.10 0.25 0.08 -0.04 2.39 2.78 2jhbA6 GLN 10 HE21 0.06 0.11 0.05 -0.04 6.97 7.15 2jhbA6 GLN 10 HE22 0.02 0.07 0.08 -0.04 7.69 7.81 2jhbA6 ARG 11 H 0.06 0.14 -0.20 -0.55 8.46 7.91 2jhbA6 ARG 11 HA -0.13 0.08 0.34 -0.75 4.34 3.88 2jhbA6 ARG 11 HB2 -0.08 0.00 0.09 -0.04 1.90 1.87 2jhbA6 ARG 11 HB3 -0.04 0.06 -0.03 -0.04 1.80 1.76 2jhbA6 ARG 11 HG2 -0.19 0.05 -0.01 -0.04 1.67 1.48 2jhbA6 ARG 11 HG3 -0.17 0.04 -0.01 -0.04 1.67 1.48 2jhbA6 ARG 11 HD2 -1.61 -0.01 -0.03 -0.04 3.22 1.53 2jhbA6 ARG 11 HD3 -0.83 -0.04 -0.04 -0.04 3.22 2.26 2jhbA6 SER 12 H 0.05 0.09 -0.23 -0.55 8.46 7.83 2jhbA6 SER 12 HA 0.04 0.11 0.45 -0.75 4.49 4.33 2jhbA6 SER 12 HB2 0.05 0.10 0.09 -0.04 3.95 4.14 2jhbA6 SER 12 HB3 0.03 0.05 0.05 -0.04 3.93 4.01 2jhbA6 LYS 13 H 0.12 0.40 -0.26 -0.55 8.42 8.13 2jhbA6 LYS 13 HA 0.10 0.02 0.43 -0.75 4.32 4.11 2jhbA6 LYS 13 HB2 0.11 0.07 0.01 -0.04 1.87 2.02 2jhbA6 LYS 13 HB3 0.20 0.08 0.00 -0.04 1.79 2.03 2jhbA6 LYS 13 HG2 0.11 -0.00 -0.17 -0.04 1.46 1.36 2jhbA6 LYS 13 HG3 0.12 -0.10 -0.02 -0.04 1.46 1.41 2jhbA6 LYS 13 HD2 0.05 0.00 -0.06 -0.04 1.69 1.64 2jhbA6 LYS 13 HD3 0.05 0.06 -0.08 -0.04 1.68 1.67 2jhbA6 LYS 13 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.84 2jhbA6 LYS 13 HE3 0.00 -0.04 -0.13 -0.04 2.99 2.78 2jhbA6 PHE 14 H 0.34 0.57 -0.16 -0.55 8.34 8.55 2jhbA6 PHE 14 HA 0.34 -0.04 0.42 -0.75 4.62 4.58 2jhbA6 PHE 14 HB2 0.25 -0.09 0.04 -0.04 3.15 3.31 2jhbA6 PHE 14 HB3 -0.00 0.14 0.18 -0.04 3.06 3.33 2jhbA6 PHE 14 HD2 -0.15 0.02 -0.02 -0.04 7.28 7.09 2jhbA6 PHE 14 HE2 -0.06 0.00 -0.15 -0.04 7.38 7.12 2jhbA6 PHE 14 HZ 0.00 -0.00 -0.11 -0.04 7.32 7.16 2jhbA6 GLU 15 H 0.05 0.30 -0.34 -0.55 8.60 8.06 2jhbA6 GLU 15 HA -0.30 0.08 0.62 -0.75 4.29 3.92 2jhbA6 GLU 15 HB2 -0.04 0.11 0.15 -0.04 2.09 2.27 2jhbA6 GLU 15 HB3 -0.09 -0.01 -0.04 -0.04 1.99 1.81 2jhbA6 GLU 15 HG2 -0.23 -0.02 -0.04 -0.04 2.34 2.01 2jhbA6 GLU 15 HG3 -0.08 -0.03 -0.00 -0.04 2.34 2.18 2jhbA6 ASN 16 H 0.04 0.48 0.06 -0.55 8.53 8.57 2jhbA6 ASN 16 HA -0.01 0.08 0.19 -0.75 4.76 4.27 2jhbA6 ASN 16 HB2 0.03 -0.01 0.03 -0.04 2.88 2.90 2jhbA6 ASN 16 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 2jhbA6 ASN 16 HD21 0.01 0.48 0.12 -0.04 7.03 7.60 2jhbA6 ASN 16 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.63 2jhbA6 GLU 17 H 0.07 0.67 -0.02 -0.55 8.60 8.77 2jhbA6 GLU 17 HA -0.10 -0.00 0.63 -0.75 4.29 4.07 2jhbA6 GLU 17 HB2 -0.11 0.29 0.14 -0.04 2.09 2.37 2jhbA6 GLU 17 HB3 -0.77 -0.31 0.06 -0.04 1.99 0.93 2jhbA6 GLU 17 HG2 -0.12 0.04 0.07 -0.04 2.34 2.29 2jhbA6 GLU 17 HG3 -0.08 0.02 -0.01 -0.04 2.34 2.22 2jhbA6 GLU 18 H -0.05 0.22 0.24 -0.55 8.60 8.46 2jhbA6 GLU 18 HA -0.04 0.15 0.43 -0.75 4.29 4.08 2jhbA6 GLU 18 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 2jhbA6 GLU 18 HB3 -0.03 0.00 0.01 -0.04 1.99 1.93 2jhbA6 GLU 18 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 2jhbA6 GLU 18 HG3 -0.04 0.04 0.04 -0.04 2.34 2.35 2jhbA6 PHE 19 H -0.03 -0.00 -0.34 -0.55 8.34 7.42 2jhbA6 PHE 19 HA -0.11 0.13 0.39 -0.75 4.62 4.27 2jhbA6 PHE 19 HB2 -0.21 0.02 0.08 -0.04 3.15 2.99 2jhbA6 PHE 19 HB3 -0.57 -0.08 0.06 -0.04 3.06 2.43 2jhbA6 PHE 19 HD2 -0.06 0.00 -0.16 -0.04 7.28 7.02 2jhbA6 PHE 19 HE2 0.10 0.03 -0.05 -0.04 7.38 7.42 2jhbA6 PHE 19 HZ 0.05 0.01 -0.03 -0.04 7.32 7.30 2jhbA6 PHE 20 H -0.26 0.16 -0.20 -0.55 8.34 7.48 2jhbA6 PHE 20 HA 0.05 0.02 0.48 -0.75 4.62 4.41 2jhbA6 PHE 20 HB2 0.02 0.30 0.11 -0.04 3.15 3.55 2jhbA6 PHE 20 HB3 0.07 -0.03 0.06 -0.04 3.06 3.12 2jhbA6 PHE 20 HD2 0.27 0.19 -0.01 -0.04 7.28 7.68 2jhbA6 PHE 20 HE2 0.15 -0.00 -0.09 -0.04 7.38 7.40 2jhbA6 PHE 20 HZ 0.06 -0.10 0.04 -0.04 7.32 7.28 2jhbA6 ARG 21 H 0.02 0.39 -0.24 -0.55 8.46 8.08 2jhbA6 ARG 21 HA -0.06 0.00 0.39 -0.75 4.34 3.92 2jhbA6 ARG 21 HB2 -0.04 -0.02 0.12 -0.04 1.90 1.92 2jhbA6 ARG 21 HB3 -0.06 -0.01 0.02 -0.04 1.80 1.71 2jhbA6 ARG 21 HG2 -0.06 0.11 0.03 -0.04 1.67 1.71 2jhbA6 ARG 21 HG3 -0.05 -0.02 0.01 -0.04 1.67 1.57 2jhbA6 ARG 21 HD2 -0.06 -0.01 0.04 -0.04 3.22 3.15 2jhbA6 ARG 21 HD3 -0.07 -0.02 0.07 -0.04 3.22 3.15 2jhbA6 LYS 22 H -0.13 0.32 -0.56 -0.55 8.42 7.50 2jhbA6 LYS 22 HA -0.15 0.12 0.77 -0.75 4.32 4.31 2jhbA6 LYS 22 HB2 -0.29 0.13 0.14 -0.04 1.87 1.81 2jhbA6 LYS 22 HB3 -0.22 -0.10 -0.05 -0.04 1.79 1.38 2jhbA6 LYS 22 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.29 2jhbA6 LYS 22 HG3 -0.11 0.07 -0.07 -0.04 1.46 1.30 2jhbA6 LYS 22 HD2 -0.14 -0.05 -0.11 -0.04 1.69 1.34 2jhbA6 LYS 22 HD3 -0.13 -0.01 -0.06 -0.04 1.68 1.45 2jhbA6 LYS 22 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 2jhbA6 LYS 22 HE3 -0.07 0.00 -0.08 -0.04 2.99 2.81 2jhbA6 LEU 23 H -0.24 0.29 -0.03 -0.55 8.37 7.84 2jhbA6 LEU 23 HA -1.25 -0.01 0.60 -0.75 4.35 2.94 2jhbA6 LEU 23 HB2 -0.14 0.01 0.02 -0.04 1.64 1.48 2jhbA6 LEU 23 HB3 -0.70 -0.06 0.02 -0.04 1.64 0.86 2jhbA6 LEU 23 HG -0.38 0.23 0.03 -0.04 1.64 1.48 2jhbA6 LEU 23 HD13 0.28 -0.03 -0.10 -0.04 0.93 1.04 2jhbA6 LEU 23 HD23 -0.43 -0.00 -0.10 -0.04 0.89 0.32 2jhbA6 SER 24 H -0.18 0.31 -0.24 -0.55 8.46 7.80 2jhbA6 SER 24 HA -0.09 -0.11 0.17 -0.75 4.49 3.70 2jhbA6 SER 24 HB2 -0.08 -0.11 -0.08 -0.04 3.95 3.64 2jhbA6 SER 24 HB3 -0.07 0.01 -0.04 -0.04 3.93 3.79 2jhbA6 ARG 25 H -0.04 -0.00 0.17 -0.55 8.46 8.03 2jhbA6 ARG 25 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 2jhbA6 ARG 25 HB2 -0.05 0.21 -0.21 -0.04 1.90 1.80 2jhbA6 ARG 25 HB3 -0.03 -0.06 0.17 -0.04 1.80 1.85 2jhbA6 ARG 25 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.66 2jhbA6 ARG 25 HG3 -0.04 -0.06 -0.03 -0.04 1.67 1.50 2jhbA6 ARG 25 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.10 2jhbA6 ARG 25 HD3 -0.03 0.04 -0.02 -0.04 3.22 3.17 2jhbA6 GLU 26 H -0.02 0.05 0.16 -0.55 8.60 8.24 2jhbA6 GLU 26 HA -0.07 0.25 0.58 -0.75 4.29 4.29 2jhbA6 GLU 26 HB2 -0.06 0.00 0.02 -0.04 2.09 2.01 2jhbA6 GLU 26 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 2jhbA6 GLU 26 HG2 -0.00 -0.04 0.19 -0.04 2.34 2.44 2jhbA6 GLU 26 HG3 0.01 0.02 0.11 -0.04 2.34 2.43 2jhbA6 CYS 27 H -0.03 0.77 0.55 -0.55 8.50 9.24 2jhbA6 CYS 27 HA -0.03 0.08 0.84 -0.75 4.58 4.71 2jhbA6 CYS 27 HB2 0.23 0.10 0.11 -0.04 2.97 3.37 2jhbA6 CYS 27 HB3 0.07 -0.24 0.27 -0.04 2.97 3.02 2jhbA6 GLU 28 H -0.03 0.09 0.27 -0.55 8.60 8.39 2jhbA6 GLU 28 HA -0.18 0.24 0.94 -0.75 4.29 4.53 2jhbA6 GLU 28 HB2 -0.06 -0.01 0.20 -0.04 2.09 2.19 2jhbA6 GLU 28 HB3 -0.03 -0.09 0.18 -0.04 1.99 2.02 2jhbA6 GLU 28 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.28 2jhbA6 GLU 28 HG3 -0.07 0.11 0.28 -0.04 2.34 2.63 2jhbA6 ILE 29 H -0.17 0.69 0.38 -0.55 8.25 8.60 2jhbA6 ILE 29 HA -0.21 -0.00 0.77 -0.75 4.18 3.98 2jhbA6 ILE 29 HB -0.19 0.16 -0.03 -0.04 1.89 1.79 2jhbA6 ILE 29 HG12 -0.34 -0.08 -0.58 -0.04 1.49 0.45 2jhbA6 ILE 29 HG13 -0.12 -0.11 -0.49 -0.04 1.21 0.45 2jhbA6 ILE 29 HG23 -1.05 0.01 -0.26 -0.04 0.93 -0.42 2jhbA6 ILE 29 HD13 -0.09 0.02 -0.46 -0.04 0.88 0.31 2jhbA6 LYS 30 H -0.11 0.75 0.18 -0.55 8.42 8.69 2jhbA6 LYS 30 HA -0.02 0.06 0.90 -0.75 4.32 4.51 2jhbA6 LYS 30 HB2 -0.05 0.05 -0.08 -0.04 1.87 1.75 2jhbA6 LYS 30 HB3 -0.03 0.08 0.10 -0.04 1.79 1.89 2jhbA6 LYS 30 HG2 -0.02 0.02 -0.43 -0.04 1.46 0.99 2jhbA6 LYS 30 HG3 -0.03 0.01 -0.32 -0.04 1.46 1.09 2jhbA6 LYS 30 HD2 -0.02 0.07 -0.06 -0.04 1.69 1.64 2jhbA6 LYS 30 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 2jhbA6 LYS 30 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.81 2jhbA6 LYS 30 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 2jhbA6 TYR 31 H 0.06 0.72 0.34 -0.55 8.29 8.86 2jhbA6 TYR 31 HA -0.13 -0.02 0.82 -0.75 4.56 4.47 2jhbA6 TYR 31 HB2 -0.20 0.22 0.26 -0.04 3.06 3.30 2jhbA6 TYR 31 HB3 -0.22 0.01 -0.06 -0.04 2.98 2.66 2jhbA6 TYR 31 HD2 -0.31 -0.01 0.01 -0.04 7.15 6.80 2jhbA6 TYR 31 HE2 -0.22 -0.06 0.05 -0.04 6.85 6.57 2jhbA6 THR 32 H -0.52 0.32 0.30 -0.55 8.28 7.83 2jhbA6 THR 32 HA -0.08 0.17 0.36 -0.75 4.39 4.09 2jhbA6 THR 32 HB -0.11 0.10 -0.23 -0.04 4.32 4.03 2jhbA6 THR 32 HG23 -0.16 -0.05 -0.39 -0.04 1.22 0.59 2jhbA6 GLY 33 H -0.25 0.06 0.29 -0.55 8.43 7.99 2jhbA6 GLY 33 HA2 -0.07 0.20 0.69 -0.51 4.01 4.31 2jhbA6 GLY 33 HA3 -0.13 -0.08 0.52 -0.51 4.01 3.82 2jhbA6 PHE 34 H -0.73 0.18 0.15 -0.55 8.34 7.39 2jhbA6 PHE 34 HA 0.03 0.12 0.06 -0.75 4.62 4.09 2jhbA6 PHE 34 HB2 -0.00 0.05 0.05 -0.04 3.15 3.21 2jhbA6 PHE 34 HB3 0.03 0.06 0.11 -0.04 3.06 3.22 2jhbA6 PHE 34 HD2 0.01 0.07 -0.16 -0.04 7.28 7.16 2jhbA6 PHE 34 HE2 -0.03 0.07 -0.10 -0.04 7.38 7.28 2jhbA6 PHE 34 HZ -0.14 0.08 0.02 -0.04 7.32 7.24 2jhbA6 ARG 35 H -0.76 0.00 -0.32 -0.55 8.46 6.83 2jhbA6 ARG 35 HA 0.02 0.02 0.36 -0.75 4.34 3.98 2jhbA6 ARG 35 HB2 -0.30 -0.07 0.03 -0.04 1.90 1.52 2jhbA6 ARG 35 HB3 -0.22 -0.05 -0.03 -0.04 1.80 1.45 2jhbA6 ARG 35 HG2 -0.22 -0.05 -0.02 -0.04 1.67 1.33 2jhbA6 ARG 35 HG3 -0.21 0.08 -0.02 -0.04 1.67 1.47 2jhbA6 ARG 35 HD2 -0.10 0.01 -0.46 -0.04 3.22 2.63 2jhbA6 ARG 35 HD3 -0.17 0.00 -0.21 -0.04 3.22 2.80 2jhbA6 ASP 36 H -0.06 0.32 -0.45 -0.55 8.40 7.66 2jhbA6 ASP 36 HA -0.06 0.08 0.26 -0.75 4.63 4.15 2jhbA6 ASP 36 HB2 -0.02 0.04 -0.00 -0.04 2.71 2.68 2jhbA6 ASP 36 HB3 -0.03 -0.05 0.06 -0.04 2.70 2.65 2jhbA6 ARG 37 H 0.00 0.17 -0.64 -0.55 8.46 7.44 2jhbA6 ARG 37 HA -0.00 -0.01 0.54 -0.75 4.34 4.12 2jhbA6 ARG 37 HB2 0.03 0.00 0.01 -0.04 1.90 1.91 2jhbA6 ARG 37 HB3 0.01 0.12 -0.03 -0.04 1.80 1.86 2jhbA6 ARG 37 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 2jhbA6 ARG 37 HG3 0.02 -0.02 0.08 -0.04 1.67 1.70 2jhbA6 ARG 37 HD2 0.06 -0.03 0.01 -0.04 3.22 3.23 2jhbA6 ARG 37 HD3 0.04 -0.06 0.00 -0.04 3.22 3.16 2jhbA6 PRO 38 HA -0.03 0.09 0.54 -0.51 4.44 4.52 2jhbA6 PRO 38 HB2 0.02 0.02 0.07 -0.04 2.28 2.34 2jhbA6 PRO 38 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 2jhbA6 PRO 38 HG2 0.01 0.06 0.01 -0.04 2.03 2.06 2jhbA6 PRO 38 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2jhbA6 PRO 38 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 2jhbA6 PRO 38 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 2jhbA6 HIS 39 H 0.04 0.06 0.13 -0.55 8.41 8.11 2jhbA6 HIS 39 HA -0.01 0.12 0.39 -0.75 4.63 4.37 2jhbA6 HIS 39 HB2 -0.02 0.06 0.17 -0.04 3.26 3.44 2jhbA6 HIS 39 HB3 -0.01 -0.00 0.09 -0.04 3.20 3.23 2jhbA6 HIS 39 HD2 -0.04 0.00 0.09 -0.04 6.97 6.98 2jhbA6 HIS 39 HE1 -0.08 0.01 -0.14 -0.04 7.75 7.49 2jhbA6 GLU 40 H 0.26 0.16 0.17 -0.55 8.60 8.65 2jhbA6 GLU 40 HA 0.02 -0.00 0.33 -0.75 4.29 3.89 2jhbA6 GLU 40 HB2 0.05 -0.06 -0.37 -0.04 2.09 1.67 2jhbA6 GLU 40 HB3 0.04 0.18 -0.12 -0.04 1.99 2.05 2jhbA6 GLU 40 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 2jhbA6 GLU 40 HG3 0.01 0.01 0.13 -0.04 2.34 2.44 2jhbA6 GLU 41 H 0.09 0.16 -0.43 -0.55 8.60 7.87 2jhbA6 GLU 41 HA 0.04 0.04 0.19 -0.75 4.29 3.81 2jhbA6 GLU 41 HB2 0.02 0.14 0.04 -0.04 2.09 2.25 2jhbA6 GLU 41 HB3 0.03 0.09 0.03 -0.04 1.99 2.09 2jhbA6 GLU 41 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 2jhbA6 GLU 41 HG3 0.01 -0.04 0.14 -0.04 2.34 2.41 2jhbA6 ARG 42 H 0.12 -0.01 0.08 -0.55 8.46 8.09 2jhbA6 ARG 42 HA 0.06 0.25 0.71 -0.75 4.34 4.61 2jhbA6 ARG 42 HB2 0.09 -0.05 0.02 -0.04 1.90 1.92 2jhbA6 ARG 42 HB3 0.03 0.02 -0.02 -0.04 1.80 1.79 2jhbA6 ARG 42 HG2 0.02 0.07 -0.16 -0.04 1.67 1.55 2jhbA6 ARG 42 HG3 0.04 -0.23 -0.04 -0.04 1.67 1.39 2jhbA6 ARG 42 HD2 -0.12 -0.09 0.03 -0.04 3.22 3.01 2jhbA6 ARG 42 HD3 -0.12 0.39 -0.36 -0.04 3.22 3.09 2jhbA6 GLN 43 H 0.11 0.05 0.04 -0.55 8.47 8.13 2jhbA6 GLN 43 HA 0.18 0.14 0.13 -0.75 4.36 4.06 2jhbA6 GLN 43 HB2 0.08 -0.04 0.11 -0.04 2.15 2.26 2jhbA6 GLN 43 HB3 0.13 0.05 -0.02 -0.04 2.02 2.14 2jhbA6 GLN 43 HG2 0.07 0.01 0.04 -0.04 2.40 2.48 2jhbA6 GLN 43 HG3 0.09 0.08 0.10 -0.04 2.39 2.62 2jhbA6 GLN 43 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.91 2jhbA6 GLN 43 HE22 -0.31 -0.06 0.04 -0.04 7.69 7.32 2jhbA6 THR 44 H 0.07 0.10 -0.12 -0.55 8.28 7.79 2jhbA6 THR 44 HA 0.03 0.11 0.64 -0.75 4.39 4.41 2jhbA6 THR 44 HB 0.01 0.03 0.04 -0.04 4.32 4.35 2jhbA6 THR 44 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.15 2jhbA6 ARG 45 H 0.01 0.13 -0.30 -0.55 8.46 7.75 2jhbA6 ARG 45 HA -0.12 0.03 0.40 -0.75 4.34 3.90 2jhbA6 ARG 45 HB2 -0.04 0.04 0.10 -0.04 1.90 1.96 2jhbA6 ARG 45 HB3 -0.00 0.13 0.12 -0.04 1.80 2.00 2jhbA6 ARG 45 HG2 -0.06 0.05 -0.08 -0.04 1.67 1.53 2jhbA6 ARG 45 HG3 -0.31 -0.10 -0.09 -0.04 1.67 1.13 2jhbA6 ARG 45 HD2 -0.14 -0.01 -0.01 -0.04 3.22 3.02 2jhbA6 ARG 45 HD3 -0.09 -0.03 0.02 -0.04 3.22 3.08 2jhbA6 PHE 46 H 0.13 0.44 -0.43 -0.55 8.34 7.93 2jhbA6 PHE 46 HA -0.17 0.00 0.37 -0.75 4.62 4.07 2jhbA6 PHE 46 HB2 0.04 -0.03 0.02 -0.04 3.15 3.14 2jhbA6 PHE 46 HB3 0.00 0.13 0.11 -0.04 3.06 3.27 2jhbA6 PHE 46 HD2 -0.10 0.05 0.03 -0.04 7.28 7.22 2jhbA6 PHE 46 HE2 0.23 -0.02 -0.07 -0.04 7.38 7.49 2jhbA6 PHE 46 HZ 0.23 0.00 -0.09 -0.04 7.32 7.43 2jhbA6 GLN 47 H -0.19 0.32 -0.15 -0.55 8.47 7.90 2jhbA6 GLN 47 HA -0.63 0.04 0.50 -0.75 4.36 3.51 2jhbA6 GLN 47 HB2 -0.16 0.13 0.19 -0.04 2.15 2.27 2jhbA6 GLN 47 HB3 -0.20 -0.02 0.05 -0.04 2.02 1.82 2jhbA6 GLN 47 HG2 -0.15 -0.11 0.10 -0.04 2.40 2.19 2jhbA6 GLN 47 HG3 -0.57 0.01 0.06 -0.04 2.39 1.85 2jhbA6 GLN 47 HE21 0.22 -0.03 0.00 -0.04 6.97 7.12 2jhbA6 GLN 47 HE22 0.30 -0.01 -0.04 -0.04 7.69 7.90 2jhbA6 ASN 48 H -0.21 0.45 -0.19 -0.55 8.53 8.03 2jhbA6 ASN 48 HA -0.17 0.06 0.40 -0.75 4.76 4.29 2jhbA6 ASN 48 HB2 -0.16 0.02 0.13 -0.04 2.88 2.83 2jhbA6 ASN 48 HB3 -0.14 0.01 0.04 -0.04 2.79 2.66 2jhbA6 ASN 48 HD21 -0.07 -0.02 -0.08 -0.04 7.03 6.81 2jhbA6 ASN 48 HD22 -0.06 -0.01 -0.05 -0.04 7.74 7.58 2jhbA6 ALA 49 H -0.44 0.73 -0.05 -0.55 8.40 8.10 2jhbA6 ALA 49 HA -0.31 0.04 0.52 -0.75 4.34 3.84 2jhbA6 ALA 49 HB3 -1.28 -0.00 0.08 -0.04 1.41 0.17 2jhbA6 CYS 50 H -0.36 0.40 -0.22 -0.55 8.50 7.77 2jhbA6 CYS 50 HA -0.39 0.13 0.67 -0.75 4.58 4.22 2jhbA6 CYS 50 HB2 -0.44 0.05 0.26 -0.04 2.97 2.80 2jhbA6 CYS 50 HB3 -0.61 -0.02 0.08 -0.04 2.97 2.38 2jhbA6 ARG 51 H -0.27 0.52 -0.08 -0.55 8.46 8.08 2jhbA6 ARG 51 HA -0.16 0.00 0.40 -0.75 4.34 3.83 2jhbA6 ARG 51 HB2 -0.13 -0.06 0.07 -0.04 1.90 1.74 2jhbA6 ARG 51 HB3 -0.15 0.08 0.21 -0.04 1.80 1.91 2jhbA6 ARG 51 HG2 -0.05 -0.02 -0.01 -0.04 1.67 1.54 2jhbA6 ARG 51 HG3 -0.06 -0.05 -0.05 -0.04 1.67 1.46 2jhbA6 ARG 51 HD2 -0.08 0.05 -0.32 -0.04 3.22 2.83 2jhbA6 ARG 51 HD3 -0.04 0.20 -0.12 -0.04 3.22 3.23 2jhbA6 ASP 52 H -0.16 0.44 -0.17 -0.55 8.40 7.96 2jhbA6 ASP 52 HA -0.05 -0.04 0.49 -0.75 4.63 4.28 2jhbA6 ASP 52 HB2 -0.14 0.11 0.19 -0.04 2.71 2.84 2jhbA6 ASP 52 HB3 -0.06 -0.05 0.09 -0.04 2.70 2.64 2jhbA6 GLY 53 H -0.14 0.41 -0.82 -0.55 8.43 7.33 2jhbA6 GLY 53 HA2 0.03 0.05 0.25 -0.51 4.01 3.83 2jhbA6 GLY 53 HA3 0.02 -0.07 0.84 -0.51 4.01 4.29 2jhbA6 ARG 54 H 0.01 0.08 0.19 -0.55 8.46 8.19 2jhbA6 ARG 54 HA 0.17 -0.10 0.37 -0.75 4.34 4.03 2jhbA6 ARG 54 HB2 -0.12 0.20 0.16 -0.04 1.90 2.10 2jhbA6 ARG 54 HB3 -0.18 -0.08 0.20 -0.04 1.80 1.70 2jhbA6 ARG 54 HG2 -0.10 -0.00 0.04 -0.04 1.67 1.57 2jhbA6 ARG 54 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.63 2jhbA6 ARG 54 HD2 -0.07 0.03 -0.07 -0.04 3.22 3.07 2jhbA6 ARG 54 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2jhbA6 SER 55 H 0.04 0.70 0.27 -0.55 8.46 8.92 2jhbA6 SER 55 HA 0.15 0.19 0.80 -0.75 4.49 4.87 2jhbA6 SER 55 HB2 0.47 0.22 -0.16 -0.04 3.95 4.43 2jhbA6 SER 55 HB3 0.17 -0.10 0.01 -0.04 3.93 3.97 2jhbA6 GLU 56 H -0.12 0.17 0.16 -0.55 8.60 8.27 2jhbA6 GLU 56 HA -0.20 0.28 0.90 -0.75 4.29 4.52 2jhbA6 GLU 56 HB2 -0.10 -0.10 0.02 -0.04 2.09 1.87 2jhbA6 GLU 56 HB3 -0.17 -0.03 -0.32 -0.04 1.99 1.44 2jhbA6 GLU 56 HG2 -0.09 0.05 -0.09 -0.04 2.34 2.17 2jhbA6 GLU 56 HG3 -0.06 0.05 -0.11 -0.04 2.34 2.18 2jhbA6 ILE 57 H -0.34 0.85 0.33 -0.55 8.25 8.54 2jhbA6 ILE 57 HA -0.58 -0.00 0.87 -0.75 4.18 3.71 2jhbA6 ILE 57 HB -0.80 -0.01 -0.05 -0.04 1.89 0.99 2jhbA6 ILE 57 HG12 -1.43 0.04 -0.10 -0.04 1.49 -0.04 2jhbA6 ILE 57 HG13 -0.59 -0.12 -0.34 -0.04 1.21 0.11 2jhbA6 ILE 57 HG23 -0.18 0.04 -0.16 -0.04 0.93 0.59 2jhbA6 ILE 57 HD13 -0.22 0.02 -0.16 -0.04 0.88 0.47 2jhbA6 ALA 58 H -0.19 0.88 0.33 -0.55 8.40 8.87 2jhbA6 ALA 58 HA 0.02 0.29 1.12 -0.75 4.34 5.01 2jhbA6 ALA 58 HB3 -0.04 -0.00 -0.10 -0.04 1.41 1.22 2jhbA6 PHE 59 H 0.21 0.27 0.17 -0.55 8.34 8.44 2jhbA6 PHE 59 HA 0.02 0.19 1.06 -0.75 4.62 5.14 2jhbA6 PHE 59 HB2 -0.03 -0.09 0.13 -0.04 3.15 3.12 2jhbA6 PHE 59 HB3 -0.04 -0.11 0.16 -0.04 3.06 3.03 2jhbA6 PHE 59 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.24 2jhbA6 PHE 59 HE2 0.10 0.08 -0.15 -0.04 7.38 7.37 2jhbA6 PHE 59 HZ -0.37 -0.06 -0.20 -0.04 7.32 6.64 2jhbA6 VAL 60 H 0.13 0.64 0.30 -0.55 8.24 8.77 2jhbA6 VAL 60 HA 0.03 0.22 0.78 -0.75 4.13 4.41 2jhbA6 VAL 60 HB 0.01 -0.01 -0.01 -0.04 2.12 2.07 2jhbA6 VAL 60 HG13 0.00 0.01 -0.09 -0.04 0.97 0.86 2jhbA6 VAL 60 HG23 -0.02 -0.01 -0.39 -0.04 0.95 0.49 2jhbA6 ALA 61 H 0.09 0.17 0.23 -0.55 8.40 8.34 2jhbA6 ALA 61 HA 0.01 0.06 0.35 -0.75 4.34 4.00 2jhbA6 ALA 61 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 2jhbA6 THR 62 H 0.05 -0.19 -0.38 -0.55 8.28 7.21 2jhbA6 THR 62 HA -0.03 0.20 0.74 -0.75 4.39 4.54 2jhbA6 THR 62 HB -0.10 -0.05 -0.20 -0.04 4.32 3.93 2jhbA6 THR 62 HG23 -0.10 -0.02 -0.02 -0.04 1.22 1.04 2jhbA6 GLY 63 H 0.08 -0.22 -0.39 -0.55 8.43 7.35 2jhbA6 GLY 63 HA2 0.04 0.25 0.19 -0.51 4.01 3.98 2jhbA6 GLY 63 HA3 0.01 0.12 0.43 -0.51 4.01 4.05 2jhbA6 THR 64 H 0.09 0.02 -0.02 -0.55 8.28 7.82 2jhbA6 THR 64 HA -0.04 0.21 0.78 -0.75 4.39 4.58 2jhbA6 THR 64 HB -0.12 -0.08 0.02 -0.04 4.32 4.10 2jhbA6 THR 64 HG23 -0.34 0.01 -0.24 -0.04 1.22 0.62 2jhbA6 ASN 65 H -0.01 0.25 0.00 -0.55 8.53 8.23 2jhbA6 ASN 65 HA -0.03 0.07 0.65 -0.75 4.76 4.70 2jhbA6 ASN 65 HB2 -0.03 0.03 0.04 -0.04 2.88 2.88 2jhbA6 ASN 65 HB3 -0.01 -0.00 0.11 -0.04 2.79 2.84 2jhbA6 ASN 65 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.92 2jhbA6 ASN 65 HD22 -0.05 0.01 -0.12 -0.04 7.74 7.55 2jhbA6 LEU 66 H -0.04 0.76 0.33 -0.55 8.37 8.87 2jhbA6 LEU 66 HA 0.10 0.15 0.65 -0.75 4.35 4.50 2jhbA6 LEU 66 HB2 0.25 -0.02 0.04 -0.04 1.64 1.86 2jhbA6 LEU 66 HB3 0.24 0.01 -0.12 -0.04 1.64 1.73 2jhbA6 LEU 66 HG 0.30 -0.04 -0.11 -0.04 1.64 1.75 2jhbA6 LEU 66 HD13 0.37 0.04 -0.08 -0.04 0.93 1.22 2jhbA6 LEU 66 HD23 -0.37 0.02 -0.31 -0.04 0.89 0.18 2jhbA6 SER 67 H -0.01 0.20 0.05 -0.55 8.46 8.15 2jhbA6 SER 67 HA -0.14 0.13 1.12 -0.75 4.49 4.85 2jhbA6 SER 67 HB2 -0.07 -0.04 0.20 -0.04 3.95 4.00 2jhbA6 SER 67 HB3 -0.08 0.13 0.15 -0.04 3.93 4.09 2jhbA6 LEU 68 H -0.25 0.16 -0.19 -0.55 8.37 7.55 2jhbA6 LEU 68 HA -0.41 0.07 0.32 -0.75 4.35 3.58 2jhbA6 LEU 68 HB2 -0.42 -0.08 -0.12 -0.04 1.64 0.97 2jhbA6 LEU 68 HB3 -0.79 0.05 -0.22 -0.04 1.64 0.63 2jhbA6 LEU 68 HG -1.24 0.00 -0.16 -0.04 1.64 0.20 2jhbA6 LEU 68 HD13 -1.38 0.01 -0.22 -0.04 0.93 -0.70 2jhbA6 LEU 68 HD23 -0.81 -0.02 -0.09 -0.04 0.89 -0.07 2jhbA6 GLN 69 H -0.47 0.18 -0.02 -0.55 8.47 7.62 2jhbA6 GLN 69 HA -0.30 0.11 0.92 -0.75 4.36 4.34 2jhbA6 GLN 69 HB2 -0.32 0.03 0.12 -0.04 2.15 1.94 2jhbA6 GLN 69 HB3 -1.06 0.06 0.06 -0.04 2.02 1.04 2jhbA6 GLN 69 HG2 -0.42 0.03 -0.16 -0.04 2.40 1.81 2jhbA6 GLN 69 HG3 -0.29 0.11 -0.41 -0.04 2.39 1.77 2jhbA6 GLN 69 HE21 -0.13 0.03 0.07 -0.04 6.97 6.89 2jhbA6 GLN 69 HE22 -0.11 0.10 0.10 -0.04 7.69 7.74 2jhbA6 PHE 70 H 0.18 0.19 -0.12 -0.55 8.34 8.04 2jhbA6 PHE 70 HA -0.03 0.10 0.60 -0.75 4.62 4.54 2jhbA6 PHE 70 HB2 0.02 0.02 0.13 -0.04 3.15 3.28 2jhbA6 PHE 70 HB3 0.12 -0.03 0.12 -0.04 3.06 3.22 2jhbA6 PHE 70 HD2 -0.00 0.08 -0.16 -0.04 7.28 7.15 2jhbA6 PHE 70 HE2 0.01 -0.06 -0.07 -0.04 7.38 7.22 2jhbA6 PHE 70 HZ -0.03 -0.09 -0.10 -0.04 7.32 7.06 2jhbA6 PHE 71 H 0.19 0.67 -0.19 -0.55 8.34 8.45 2jhbA6 PHE 71 HA -0.27 0.12 0.79 -0.75 4.62 4.50 2jhbA6 PHE 71 HB2 -1.87 0.04 -0.01 -0.04 3.15 1.26 2jhbA6 PHE 71 HB3 -0.69 -0.11 -0.21 -0.04 3.06 2.01 2jhbA6 PHE 71 HD2 -1.34 0.11 0.09 -0.04 7.28 6.10 2jhbA6 PHE 71 HE2 -0.08 -0.02 0.01 -0.04 7.38 7.25 2jhbA6 PHE 71 HZ -0.05 -0.04 -0.04 -0.04 7.32 7.15 2jhbA6 PRO 72 HA 0.16 0.10 0.64 -0.51 4.44 4.83 2jhbA6 PRO 72 HB2 0.10 -0.20 0.19 -0.04 2.28 2.33 2jhbA6 PRO 72 HB3 0.12 -0.01 0.11 -0.04 2.02 2.20 2jhbA6 PRO 72 HG2 0.27 0.11 -0.17 -0.04 2.03 2.21 2jhbA6 PRO 72 HG3 0.08 0.04 0.06 -0.04 2.03 2.17 2jhbA6 PRO 72 HD2 0.23 0.13 0.07 -0.04 3.68 4.08 2jhbA6 PRO 72 HD3 0.30 0.11 -0.04 -0.04 3.65 3.98 2jhbA6 ALA 73 H 0.10 0.02 0.09 -0.55 8.40 8.06 2jhbA6 ALA 73 HA 0.16 0.22 0.71 -0.75 4.34 4.68 2jhbA6 ALA 73 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2jhbA6 SER 74 H 0.14 -0.04 -0.03 -0.55 8.46 7.98 2jhbA6 SER 74 HA -0.07 0.18 0.55 -0.75 4.49 4.40 2jhbA6 SER 74 HB2 0.05 -0.03 0.18 -0.04 3.95 4.11 2jhbA6 SER 74 HB3 0.00 0.06 0.03 -0.04 3.93 3.99 2jhbA6 TRP 75 H -0.38 0.40 0.12 -0.55 7.97 7.57 2jhbA6 TRP 75 HA 0.05 0.08 0.59 -0.75 4.62 4.58 2jhbA6 TRP 75 HB2 0.11 -0.06 -0.08 -0.04 3.23 3.17 2jhbA6 TRP 75 HB3 0.12 0.06 -0.07 -0.04 3.23 3.29 2jhbA6 TRP 75 HD1 0.01 -0.28 -1.15 -0.04 7.22 5.75 2jhbA6 TRP 75 HE1 -0.23 0.11 -0.06 -0.04 10.20 9.98 2jhbA6 TRP 75 HE3 0.13 -0.06 -0.15 -0.04 7.59 7.47 2jhbA6 TRP 75 HZ2 0.17 -0.00 -0.03 -0.04 7.44 7.54 2jhbA6 TRP 75 HZ3 0.12 -0.04 0.00 -0.04 7.13 7.18 2jhbA6 TRP 75 HH2 0.22 -0.03 -0.02 -0.04 7.19 7.32 2jhbA6 GLN 76 H 0.28 0.13 0.04 -0.55 8.47 8.38 2jhbA6 GLN 76 HA 0.04 0.09 0.39 -0.75 4.36 4.12 2jhbA6 GLN 76 HB2 0.08 0.03 0.02 -0.04 2.15 2.24 2jhbA6 GLN 76 HB3 0.08 -0.04 0.07 -0.04 2.02 2.09 2jhbA6 GLN 76 HG2 0.12 0.23 -0.11 -0.04 2.40 2.60 2jhbA6 GLN 76 HG3 0.09 0.03 0.03 -0.04 2.39 2.50 2jhbA6 GLN 76 HE21 0.20 0.08 -0.78 -0.04 6.97 6.42 2jhbA6 GLN 76 HE22 0.24 0.09 -0.36 -0.04 7.69 7.62 2jhbA6 GLY 77 H 0.43 0.07 -0.33 -0.55 8.43 8.06 2jhbA6 GLY 77 HA2 0.61 0.06 0.33 -0.51 4.01 4.49 2jhbA6 GLY 77 HA3 0.23 0.06 0.42 -0.51 4.01 4.21 2jhbA6 GLU 78 H 0.15 0.28 0.10 -0.55 8.60 8.59 2jhbA6 GLU 78 HA 0.10 0.10 0.76 -0.75 4.29 4.49 2jhbA6 GLU 78 HB2 0.08 -0.02 -0.15 -0.04 2.09 1.96 2jhbA6 GLU 78 HB3 0.06 -0.00 0.03 -0.04 1.99 2.04 2jhbA6 GLU 78 HG2 0.02 0.13 0.16 -0.04 2.34 2.61 2jhbA6 GLU 78 HG3 0.03 -0.10 0.34 -0.04 2.34 2.57 2jhbA6 GLN 79 H 0.03 0.45 0.05 -0.55 8.47 8.46 2jhbA6 GLN 79 HA -0.00 0.13 0.42 -0.75 4.36 4.16 2jhbA6 GLN 79 HB2 0.00 -0.03 0.06 -0.04 2.15 2.15 2jhbA6 GLN 79 HB3 0.02 0.01 0.18 -0.04 2.02 2.19 2jhbA6 GLN 79 HG2 -0.02 0.21 -0.17 -0.04 2.40 2.38 2jhbA6 GLN 79 HG3 -0.03 -0.08 -0.01 -0.04 2.39 2.23 2jhbA6 GLN 79 HE21 0.00 0.53 -0.61 -0.04 6.97 6.84 2jhbA6 GLN 79 HE22 0.00 -0.12 -0.12 -0.04 7.69 7.41 2jhbA6 ARG 80 H 0.03 0.42 0.08 -0.55 8.46 8.44 2jhbA6 ARG 80 HA 0.08 -0.05 0.66 -0.75 4.34 4.27 2jhbA6 ARG 80 HB2 0.02 0.04 -0.12 -0.04 1.90 1.81 2jhbA6 ARG 80 HB3 0.06 -0.05 -0.39 -0.04 1.80 1.38 2jhbA6 ARG 80 HG2 0.08 0.04 0.11 -0.04 1.67 1.86 2jhbA6 ARG 80 HG3 0.09 -0.06 0.09 -0.04 1.67 1.74 2jhbA6 ARG 80 HD2 0.17 -0.12 0.04 -0.04 3.22 3.27 2jhbA6 ARG 80 HD3 0.18 0.18 0.13 -0.04 3.22 3.67 2jhbA6 GLN 81 H 0.04 0.06 0.16 -0.55 8.47 8.19 2jhbA6 GLN 81 HA 0.01 0.14 0.68 -0.75 4.36 4.43 2jhbA6 GLN 81 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2jhbA6 GLN 81 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 2jhbA6 GLN 81 HG2 0.04 0.02 0.13 -0.04 2.40 2.55 2jhbA6 GLN 81 HG3 0.03 -0.00 0.05 -0.04 2.39 2.42 2jhbA6 GLN 81 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2jhbA6 GLN 81 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2jhbA6 THR 82 H 0.03 0.03 -0.15 -0.55 8.28 7.64 2jhbA6 THR 82 HA 0.00 0.15 0.39 -0.75 4.39 4.17 2jhbA6 THR 82 HB 0.01 -0.13 -0.07 -0.04 4.32 4.10 2jhbA6 THR 82 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2jhbA6 PRO 83 HA 0.06 0.07 0.68 -0.51 4.44 4.74 2jhbA6 PRO 83 HB2 0.06 0.39 0.12 -0.04 2.28 2.81 2jhbA6 PRO 83 HB3 0.10 -0.03 0.17 -0.04 2.02 2.22 2jhbA6 PRO 83 HG2 -0.02 0.07 -0.06 -0.04 2.03 1.98 2jhbA6 PRO 83 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2jhbA6 PRO 83 HD2 -0.00 0.15 0.11 -0.04 3.68 3.89 2jhbA6 PRO 83 HD3 -0.01 0.15 -0.11 -0.04 3.65 3.64 2jhbA6 SER 84 H -0.05 0.06 0.15 -0.55 8.46 8.08 2jhbA6 SER 84 HA -0.06 0.21 0.80 -0.75 4.49 4.69 2jhbA6 SER 84 HB2 -0.15 -0.23 -0.11 -0.04 3.95 3.42 2jhbA6 SER 84 HB3 -0.20 0.05 0.12 -0.04 3.93 3.86 2jhbA6 ARG 85 H 0.00 0.11 0.08 -0.55 8.46 8.10 2jhbA6 ARG 85 HA 0.03 0.38 0.19 -0.75 4.34 4.19 2jhbA6 ARG 85 HB2 0.02 0.07 0.10 -0.04 1.90 2.04 2jhbA6 ARG 85 HB3 0.05 -0.13 0.06 -0.04 1.80 1.74 2jhbA6 ARG 85 HG2 0.04 -0.04 -0.33 -0.04 1.67 1.30 2jhbA6 ARG 85 HG3 0.00 0.06 0.00 -0.04 1.67 1.69 2jhbA6 ARG 85 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 2jhbA6 ARG 85 HD3 0.06 -0.03 -0.11 -0.04 3.22 3.10 2jhbA6 GLU 86 H 0.13 0.02 -0.24 -0.55 8.60 7.96 2jhbA6 GLU 86 HA 0.24 0.06 0.06 -0.75 4.29 3.90 2jhbA6 GLU 86 HB2 0.20 -0.05 -0.01 -0.04 2.09 2.19 2jhbA6 GLU 86 HB3 0.40 0.03 -0.15 -0.04 1.99 2.23 2jhbA6 GLU 86 HG2 0.21 -0.01 -0.08 -0.04 2.34 2.41 2jhbA6 GLU 86 HG3 0.27 0.05 -0.11 -0.04 2.34 2.51 2jhbA6 TYR 87 H 0.36 0.03 -0.50 -0.55 8.29 7.63 2jhbA6 TYR 87 HA 0.28 0.08 0.41 -0.75 4.56 4.58 2jhbA6 TYR 87 HB2 0.14 -0.14 0.17 -0.04 3.06 3.19 2jhbA6 TYR 87 HB3 0.27 0.11 0.07 -0.04 2.98 3.39 2jhbA6 TYR 87 HD2 0.14 -0.03 -0.17 -0.04 7.15 7.05 2jhbA6 TYR 87 HE2 0.07 0.00 -0.16 -0.04 6.85 6.72 2jhbA6 VAL 88 H 0.20 0.54 -0.01 -0.55 8.24 8.42 2jhbA6 VAL 88 HA 0.06 0.09 0.48 -0.75 4.13 4.01 2jhbA6 VAL 88 HB -0.05 -0.01 -0.04 -0.04 2.12 1.98 2jhbA6 VAL 88 HG13 -0.21 -0.03 -0.04 -0.04 0.97 0.66 2jhbA6 VAL 88 HG23 -0.33 0.04 -0.30 -0.04 0.95 0.32 2jhbA6 ASP 89 H -0.02 0.07 0.07 -0.55 8.40 7.97 2jhbA6 ASP 89 HA -0.04 -0.18 0.36 -0.75 4.63 4.02 2jhbA6 ASP 89 HB2 -0.07 -0.04 -0.10 -0.04 2.71 2.46 2jhbA6 ASP 89 HB3 -0.03 0.20 -0.07 -0.04 2.70 2.76 2jhbA6 LEU 90 H -0.02 -0.11 0.05 -0.55 8.37 7.75 2jhbA6 LEU 90 HA -0.02 0.21 0.72 -0.75 4.35 4.50 2jhbA6 LEU 90 HB2 -0.12 0.02 0.07 -0.04 1.64 1.57 2jhbA6 LEU 90 HB3 -0.05 0.12 -0.03 -0.04 1.64 1.63 2jhbA6 LEU 90 HG -0.30 0.03 0.04 -0.04 1.64 1.37 2jhbA6 LEU 90 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 2jhbA6 LEU 90 HD23 -0.07 -0.01 0.15 -0.04 0.89 0.93 2jhbA6 GLU 91 H -0.07 0.02 0.02 -0.55 8.60 8.02 2jhbA6 GLU 91 HA -0.03 0.12 0.33 -0.75 4.29 3.95 2jhbA6 GLU 91 HB2 -0.03 0.16 -0.06 -0.04 2.09 2.12 2jhbA6 GLU 91 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 2jhbA6 GLU 91 HG2 -0.02 0.01 0.09 -0.04 2.34 2.38 2jhbA6 GLU 91 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 2jhbA6 ARG 92 H -0.02 0.03 0.08 -0.55 8.46 7.99 2jhbA6 ARG 92 HA 0.01 -0.04 0.45 -0.75 4.34 4.01 2jhbA6 ARG 92 HB2 -0.00 0.06 -0.15 -0.04 1.90 1.77 2jhbA6 ARG 92 HB3 0.02 0.05 0.15 -0.04 1.80 1.98 2jhbA6 ARG 92 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 2jhbA6 ARG 92 HG3 0.02 0.02 -0.01 -0.04 1.67 1.66 2jhbA6 ARG 92 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 2jhbA6 ARG 92 HD3 0.07 0.02 0.01 -0.04 3.22 3.28 2jhbA6 GLU 93 H -0.03 0.10 0.20 -0.55 8.60 8.33 2jhbA6 GLU 93 HA -0.08 0.16 0.42 -0.75 4.29 4.04 2jhbA6 GLU 93 HB2 -0.31 -0.09 0.07 -0.04 2.09 1.72 2jhbA6 GLU 93 HB3 0.02 0.05 -0.12 -0.04 1.99 1.90 2jhbA6 GLU 93 HG2 -0.04 0.04 0.00 -0.04 2.34 2.30 2jhbA6 GLU 93 HG3 -0.09 -0.04 0.12 -0.04 2.34 2.30 2jhbA6 ALA 94 H -0.00 0.12 0.11 -0.55 8.40 8.09 2jhbA6 ALA 94 HA 0.01 0.10 0.30 -0.75 4.34 4.00 2jhbA6 ALA 94 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 2jhbA6 GLY 95 H 0.04 0.36 0.40 -0.55 8.43 8.69 2jhbA6 GLY 95 HA2 0.07 0.04 0.37 -0.51 4.01 3.98 2jhbA6 GLY 95 HA3 0.07 0.01 0.47 -0.51 4.01 4.04 2jhbA6 LYS 96 H 0.12 0.24 -0.94 -0.55 8.42 7.28 2jhbA6 LYS 96 HA 0.24 -0.01 0.82 -0.75 4.32 4.63 2jhbA6 LYS 96 HB2 0.44 0.05 -0.29 -0.04 1.87 2.03 2jhbA6 LYS 96 HB3 0.28 0.00 -0.09 -0.04 1.79 1.95 2jhbA6 LYS 96 HG2 0.15 -0.04 -0.31 -0.04 1.46 1.21 2jhbA6 LYS 96 HG3 0.33 -0.05 -0.31 -0.04 1.46 1.40 2jhbA6 LYS 96 HD2 0.14 -0.02 -0.08 -0.04 1.69 1.69 2jhbA6 LYS 96 HD3 -0.01 0.14 -0.03 -0.04 1.68 1.74 2jhbA6 LYS 96 HE2 -0.27 -0.05 -0.10 -0.04 2.99 2.52 2jhbA6 LYS 96 HE3 -1.80 0.01 -0.05 -0.04 2.99 1.11 2jhbA6 VAL 97 H 0.39 0.76 0.19 -0.55 8.24 9.03 2jhbA6 VAL 97 HA 0.20 -0.02 0.71 -0.75 4.13 4.27 2jhbA6 VAL 97 HB 0.31 -0.03 0.00 -0.04 2.12 2.37 2jhbA6 VAL 97 HG13 0.33 0.10 -0.07 -0.04 0.97 1.28 2jhbA6 VAL 97 HG23 0.06 -0.02 0.18 -0.04 0.95 1.13 2jhbA6 TYR 98 H 0.28 0.07 0.17 -0.55 8.29 8.27 2jhbA6 TYR 98 HA 0.34 0.17 1.00 -0.75 4.56 5.31 2jhbA6 TYR 98 HB2 0.16 -0.03 0.07 -0.04 3.06 3.23 2jhbA6 TYR 98 HB3 0.21 0.13 0.12 -0.04 2.98 3.40 2jhbA6 TYR 98 HD2 0.15 -0.04 -0.27 -0.04 7.15 6.95 2jhbA6 TYR 98 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 2jhbA6 LEU 99 H 0.40 0.70 0.42 -0.55 8.37 9.34 2jhbA6 LEU 99 HA 0.42 0.38 0.68 -0.75 4.35 5.06 2jhbA6 LEU 99 HB2 0.69 -0.09 -0.17 -0.04 1.64 2.03 2jhbA6 LEU 99 HB3 0.65 -0.01 -0.09 -0.04 1.64 2.14 2jhbA6 LEU 99 HG 0.52 -0.10 -0.51 -0.04 1.64 1.52 2jhbA6 LEU 99 HD13 0.64 -0.02 -0.16 -0.04 0.93 1.35 2jhbA6 LEU 99 HD23 0.20 0.05 0.10 -0.04 0.89 1.19 2jhbA6 LYS 100 H 0.43 0.45 0.25 -0.55 8.42 8.99 2jhbA6 LYS 100 HA 0.25 0.16 0.74 -0.75 4.32 4.71 2jhbA6 LYS 100 HB2 0.23 0.11 -0.57 -0.04 1.87 1.60 2jhbA6 LYS 100 HB3 -0.21 -0.09 -0.26 -0.04 1.79 1.19 2jhbA6 LYS 100 HG2 0.04 0.12 0.09 -0.04 1.46 1.67 2jhbA6 LYS 100 HG3 0.12 -0.00 -0.01 -0.04 1.46 1.53 2jhbA6 LYS 100 HD2 -0.02 -0.01 -0.16 -0.04 1.69 1.46 2jhbA6 LYS 100 HD3 0.06 -0.04 -0.13 -0.04 1.68 1.53 2jhbA6 LYS 100 HE2 0.19 0.02 -0.12 -0.04 2.99 3.04 2jhbA6 LYS 100 HE3 0.41 -0.06 -0.18 -0.04 2.99 3.12 2jhbA6 ALA 101 H -0.02 0.67 0.17 -0.55 8.40 8.67 2jhbA6 ALA 101 HA -0.49 0.14 0.64 -0.75 4.34 3.88 2jhbA6 ALA 101 HB3 -0.78 -0.02 -0.25 -0.04 1.41 0.32 2jhbA6 PRO 102 HA -0.05 0.08 0.94 -0.51 4.44 4.89 2jhbA6 PRO 102 HB2 -0.07 0.10 0.01 -0.04 2.28 2.28 2jhbA6 PRO 102 HB3 -0.07 -0.15 0.01 -0.04 2.02 1.76 2jhbA6 PRO 102 HG2 -0.00 0.44 0.23 -0.04 2.03 2.66 2jhbA6 PRO 102 HG3 0.10 -0.14 0.06 -0.04 2.03 2.01 2jhbA6 PRO 102 HD2 -0.16 0.17 0.17 -0.04 3.68 3.82 2jhbA6 PRO 102 HD3 -0.65 -0.01 0.01 -0.04 3.65 2.96 2jhbA6 MET 103 H 0.01 0.61 0.39 -0.55 8.47 8.93 2jhbA6 MET 103 HA 0.09 0.13 0.55 -0.75 4.52 4.54 2jhbA6 MET 103 HB2 0.10 -0.11 -0.00 -0.04 2.15 2.10 2jhbA6 MET 103 HB3 0.08 -0.01 0.05 -0.04 2.03 2.11 2jhbA6 MET 103 HG2 0.10 0.07 0.11 -0.04 2.63 2.86 2jhbA6 MET 103 HG3 0.21 -0.05 -0.04 -0.04 2.56 2.63 2jhbA6 MET 103 HE3 0.02 0.03 -0.12 -0.04 2.10 1.99 2jhbA6 ILE 104 H 0.09 0.27 0.10 -0.55 8.25 8.17 2jhbA6 ILE 104 HA 0.10 0.14 0.39 -0.75 4.18 4.06 2jhbA6 ILE 104 HB 0.19 0.03 0.12 -0.04 1.89 2.19 2jhbA6 ILE 104 HG12 0.04 -0.04 0.03 -0.04 1.49 1.48 2jhbA6 ILE 104 HG13 0.21 0.01 -0.51 -0.04 1.21 0.88 2jhbA6 ILE 104 HG23 0.08 -0.00 -0.09 -0.04 0.93 0.88 2jhbA6 ILE 104 HD13 0.06 0.02 -0.05 -0.04 0.88 0.87 2jhbA6 LEU 105 H 0.15 0.12 0.08 -0.55 8.37 8.16 2jhbA6 LEU 105 HA -0.11 0.30 0.87 -0.75 4.35 4.66 2jhbA6 LEU 105 HB2 0.03 -0.06 0.19 -0.04 1.64 1.76 2jhbA6 LEU 105 HB3 -0.39 0.00 0.17 -0.04 1.64 1.38 2jhbA6 LEU 105 HG -0.80 -0.03 -0.01 -0.04 1.64 0.76 2jhbA6 LEU 105 HD13 -0.65 0.04 0.04 -0.04 0.93 0.32 2jhbA6 LEU 105 HD23 0.10 0.04 -0.22 -0.04 0.89 0.77 2jhbA6 ASN 106 H -0.08 0.10 0.11 -0.55 8.53 8.11 2jhbA6 ASN 106 HA -0.03 0.16 0.29 -0.75 4.76 4.43 2jhbA6 ASN 106 HB2 -0.01 -0.08 0.02 -0.04 2.88 2.77 2jhbA6 ASN 106 HB3 0.01 0.06 -0.04 -0.04 2.79 2.77 2jhbA6 ASN 106 HD21 -0.19 -0.11 0.06 -0.04 7.03 6.75 2jhbA6 ASN 106 HD22 -0.11 0.04 0.01 -0.04 7.74 7.64 2jhbA6 GLY 107 H 0.08 -0.24 -0.57 -0.55 8.43 7.15 2jhbA6 GLY 107 HA2 0.06 0.43 0.12 -0.51 4.01 4.12 2jhbA6 GLY 107 HA3 0.06 0.13 0.36 -0.51 4.01 4.05 2jhbA6 VAL 108 H 0.14 0.05 0.06 -0.55 8.24 7.94 2jhbA6 VAL 108 HA 0.13 0.14 0.73 -0.75 4.13 4.38 2jhbA6 VAL 108 HB 0.46 -0.05 0.02 -0.04 2.12 2.51 2jhbA6 VAL 108 HG13 0.33 0.01 -0.09 -0.04 0.97 1.18 2jhbA6 VAL 108 HG23 0.30 0.01 -0.32 -0.04 0.95 0.89 2jhbA6 CYS 109 H -0.06 0.14 0.01 -0.55 8.50 8.04 2jhbA6 CYS 109 HA -0.04 0.50 1.09 -0.75 4.58 5.38 2jhbA6 CYS 109 HB2 -0.09 0.27 0.07 -0.04 2.97 3.19 2jhbA6 CYS 109 HB3 -0.06 0.00 0.01 -0.04 2.97 2.88 2jhbA6 VAL 110 H -0.11 0.31 -0.07 -0.55 8.24 7.82 2jhbA6 VAL 110 HA -0.29 -0.01 0.96 -0.75 4.13 4.03 2jhbA6 VAL 110 HB -0.23 0.23 0.14 -0.04 2.12 2.22 2jhbA6 VAL 110 HG13 -0.46 -0.03 -0.04 -0.04 0.97 0.41 2jhbA6 VAL 110 HG23 -0.39 -0.00 -0.10 -0.04 0.95 0.42 2jhbA6 ILE 111 H -0.11 0.64 0.05 -0.55 8.25 8.28 2jhbA6 ILE 111 HA -0.03 0.18 0.80 -0.75 4.18 4.38 2jhbA6 ILE 111 HB -0.06 -0.14 -0.23 -0.04 1.89 1.43 2jhbA6 ILE 111 HG12 -0.09 0.09 -0.18 -0.04 1.49 1.27 2jhbA6 ILE 111 HG13 -0.10 -0.05 -0.27 -0.04 1.21 0.76 2jhbA6 ILE 111 HG23 -0.01 0.02 -0.41 -0.04 0.93 0.49 2jhbA6 ILE 111 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.70 2jhbA6 TRP 112 H 0.17 0.72 0.28 -0.55 7.97 8.59 2jhbA6 TRP 112 HA 0.04 0.26 0.95 -0.75 4.62 5.12 2jhbA6 TRP 112 HB2 0.04 -0.03 0.09 -0.04 3.23 3.28 2jhbA6 TRP 112 HB3 -0.10 0.04 0.17 -0.04 3.23 3.30 2jhbA6 TRP 112 HD1 0.29 -0.03 -0.09 -0.04 7.22 7.35 2jhbA6 TRP 112 HE1 -0.29 0.01 -0.23 -0.04 10.20 9.65 2jhbA6 TRP 112 HE3 -0.10 -0.12 -0.64 -0.04 7.59 6.69 2jhbA6 TRP 112 HZ2 -0.32 0.00 -0.27 -0.04 7.44 6.81 2jhbA6 TRP 112 HZ3 0.06 -0.04 -0.50 -0.04 7.13 6.61 2jhbA6 TRP 112 HH2 -0.01 -0.04 -0.36 -0.04 7.19 6.74 2jhbA6 LYS 113 H -0.53 0.73 0.21 -0.55 8.42 8.28 2jhbA6 LYS 113 HA 0.05 0.21 0.72 -0.75 4.32 4.54 2jhbA6 LYS 113 HB2 -0.02 0.06 0.10 -0.04 1.87 1.96 2jhbA6 LYS 113 HB3 -0.03 -0.08 -0.20 -0.04 1.79 1.44 2jhbA6 LYS 113 HG2 -0.19 0.05 -0.25 -0.04 1.46 1.03 2jhbA6 LYS 113 HG3 -0.15 -0.01 -0.31 -0.04 1.46 0.94 2jhbA6 LYS 113 HD2 -0.02 -0.07 -0.22 -0.04 1.69 1.34 2jhbA6 LYS 113 HD3 -0.03 0.03 -0.21 -0.04 1.68 1.42 2jhbA6 LYS 113 HE2 0.02 0.01 -0.12 -0.04 2.99 2.87 2jhbA6 LYS 113 HE3 0.03 0.01 -0.09 -0.04 2.99 2.90 2jhbA6 GLY 114 H -0.01 0.65 0.34 -0.55 8.43 8.86 2jhbA6 GLY 114 HA2 -0.31 -0.01 0.36 -0.51 4.01 3.55 2jhbA6 GLY 114 HA3 -0.54 0.12 0.63 -0.51 4.01 3.71 2jhbA6 TRP 115 H -0.45 0.83 0.33 -0.55 7.97 8.13 2jhbA6 TRP 115 HA 0.20 0.20 0.85 -0.75 4.62 5.11 2jhbA6 TRP 115 HB2 0.17 -0.00 -0.12 -0.04 3.23 3.24 2jhbA6 TRP 115 HB3 -0.23 -0.01 0.01 -0.04 3.23 2.96 2jhbA6 TRP 115 HD1 0.06 -0.03 -0.07 -0.04 7.22 7.13 2jhbA6 TRP 115 HE1 -0.01 0.01 0.02 -0.04 10.20 10.18 2jhbA6 TRP 115 HE3 -0.24 -0.03 -0.14 -0.04 7.59 7.13 2jhbA6 TRP 115 HZ2 -0.04 0.02 -0.02 -0.04 7.44 7.35 2jhbA6 TRP 115 HZ3 -0.13 0.01 -0.10 -0.04 7.13 6.86 2jhbA6 TRP 115 HH2 -0.06 0.02 -0.05 -0.04 7.19 7.05 2jhbA6 ILE 116 H 0.44 0.62 0.08 -0.55 8.25 8.85 2jhbA6 ILE 116 HA 0.14 0.07 0.63 -0.75 4.18 4.27 2jhbA6 ILE 116 HB 0.55 0.02 0.01 -0.04 1.89 2.43 2jhbA6 ILE 116 HG12 0.39 -0.04 -0.37 -0.04 1.49 1.44 2jhbA6 ILE 116 HG13 0.45 0.01 -0.21 -0.04 1.21 1.42 2jhbA6 ILE 116 HG23 -0.13 -0.02 -0.19 -0.04 0.93 0.55 2jhbA6 ILE 116 HD13 0.12 0.03 -0.45 -0.04 0.88 0.55 2jhbA6 ASP 117 H 0.20 0.35 0.29 -0.55 8.40 8.69 2jhbA6 ASP 117 HA 0.27 0.02 0.82 -0.75 4.63 4.98 2jhbA6 ASP 117 HB2 0.22 0.01 0.22 -0.04 2.71 3.13 2jhbA6 ASP 117 HB3 0.20 0.05 0.21 -0.04 2.70 3.13 2jhbA6 LEU 118 H 0.18 0.76 0.45 -0.55 8.37 9.22 2jhbA6 LEU 118 HA 0.05 0.07 0.27 -0.75 4.35 3.98 2jhbA6 LEU 118 HB2 0.12 0.10 0.10 -0.04 1.64 1.91 2jhbA6 LEU 118 HB3 0.11 -0.07 0.09 -0.04 1.64 1.72 2jhbA6 LEU 118 HG 0.19 -0.02 -0.33 -0.04 1.64 1.44 2jhbA6 LEU 118 HD13 0.11 0.00 -0.17 -0.04 0.93 0.84 2jhbA6 LEU 118 HD23 0.31 0.00 -0.14 -0.04 0.89 1.03 2jhbA6 HIS 119 H 0.32 0.12 -0.30 -0.55 8.41 8.00 2jhbA6 HIS 119 HA 0.00 0.06 0.16 -0.75 4.63 4.10 2jhbA6 HIS 119 HB2 0.02 0.05 0.07 -0.04 3.26 3.37 2jhbA6 HIS 119 HB3 0.04 0.01 0.09 -0.04 3.20 3.30 2jhbA6 HIS 119 HD2 0.04 0.04 -0.05 -0.04 6.97 6.95 2jhbA6 HIS 119 HE1 0.02 0.05 -0.06 -0.04 7.75 7.72 2jhbA6 ARG 120 H -0.31 -0.16 -0.12 -0.55 8.46 7.31 2jhbA6 ARG 120 HA -0.04 0.08 0.33 -0.75 4.34 3.95 2jhbA6 ARG 120 HB2 -0.32 0.13 -0.04 -0.04 1.90 1.63 2jhbA6 ARG 120 HB3 -0.82 -0.07 -0.08 -0.04 1.80 0.79 2jhbA6 ARG 120 HG2 -0.18 -0.00 -0.03 -0.04 1.67 1.42 2jhbA6 ARG 120 HG3 -0.22 0.03 0.14 -0.04 1.67 1.58 2jhbA6 ARG 120 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.06 2jhbA6 ARG 120 HD3 -0.09 0.04 0.00 -0.04 3.22 3.13 2jhbA6 LEU 121 H -0.11 0.04 0.06 -0.55 8.37 7.82 2jhbA6 LEU 121 HA -0.22 0.21 0.30 -0.75 4.35 3.89 2jhbA6 LEU 121 HB2 -0.24 0.16 0.35 -0.04 1.64 1.86 2jhbA6 LEU 121 HB3 -0.50 -0.07 0.18 -0.04 1.64 1.21 2jhbA6 LEU 121 HG -0.68 -0.04 -0.06 -0.04 1.64 0.82 2jhbA6 LEU 121 HD13 -1.03 -0.00 -0.05 -0.04 0.93 -0.20 2jhbA6 LEU 121 HD23 -0.15 0.04 -0.34 -0.04 0.89 0.40 2jhbA6 ASP 122 H 0.10 0.17 0.14 -0.55 8.40 8.26 2jhbA6 ASP 122 HA 0.04 0.18 0.66 -0.75 4.63 4.75 2jhbA6 ASP 122 HB2 0.33 -0.06 0.07 -0.04 2.71 3.01 2jhbA6 ASP 122 HB3 0.06 0.16 0.27 -0.04 2.70 3.16 2jhbA6 GLY 123 H -0.02 0.65 0.36 -0.55 8.43 8.88 2jhbA6 GLY 123 HA2 -0.04 0.00 0.46 -0.51 4.01 3.92 2jhbA6 GLY 123 HA3 -0.05 0.06 0.77 -0.51 4.01 4.27 2jhbA6 MET 124 H -0.81 0.66 0.39 -0.55 8.47 8.16 2jhbA6 MET 124 HA -0.50 0.23 1.04 -0.75 4.52 4.54 2jhbA6 MET 124 HB2 -2.52 -0.06 0.14 -0.04 2.15 -0.33 2jhbA6 MET 124 HB3 -1.27 0.05 -0.02 -0.04 2.03 0.75 2jhbA6 MET 124 HG2 -0.28 -0.08 -0.24 -0.04 2.63 1.98 2jhbA6 MET 124 HG3 -0.17 -0.00 -0.06 -0.04 2.56 2.29 2jhbA6 MET 124 HE3 -0.17 0.05 -0.22 -0.04 2.10 1.72 2jhbA6 GLY 125 H -0.46 0.89 0.45 -0.55 8.43 8.76 2jhbA6 GLY 125 HA2 -0.58 -0.05 0.52 -0.51 4.01 3.39 2jhbA6 GLY 125 HA3 -0.81 0.07 0.51 -0.51 4.01 3.27 2jhbA6 CYS 126 H -0.63 0.71 0.38 -0.55 8.50 8.40 2jhbA6 CYS 126 HA 0.11 0.35 0.53 -0.75 4.58 4.82 2jhbA6 CYS 126 HB2 -0.05 -0.09 -0.04 -0.04 2.97 2.75 2jhbA6 CYS 126 HB3 -0.09 0.01 -0.46 -0.04 2.97 2.39 2jhbA6 LEU 127 H -0.05 0.18 0.20 -0.55 8.37 8.16 2jhbA6 LEU 127 HA -0.02 0.30 1.10 -0.75 4.35 4.96 2jhbA6 LEU 127 HB2 0.05 -0.07 0.04 -0.04 1.64 1.62 2jhbA6 LEU 127 HB3 0.05 0.04 0.13 -0.04 1.64 1.81 2jhbA6 LEU 127 HG 0.02 0.08 -0.16 -0.04 1.64 1.53 2jhbA6 LEU 127 HD13 0.17 0.00 -0.02 -0.04 0.93 1.04 2jhbA6 LEU 127 HD23 0.24 0.01 -0.06 -0.04 0.89 1.04 2jhbA6 GLU 128 H 0.01 0.75 0.37 -0.55 8.60 9.18 2jhbA6 GLU 128 HA 0.09 0.12 0.47 -0.75 4.29 4.22 2jhbA6 GLU 128 HB2 0.01 0.10 -0.11 -0.04 2.09 2.05 2jhbA6 GLU 128 HB3 -0.01 -0.01 -0.09 -0.04 1.99 1.84 2jhbA6 GLU 128 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.28 2jhbA6 GLU 128 HG3 0.02 -0.08 0.18 -0.04 2.34 2.42 2jhbA6 PHE 129 H -0.02 0.30 0.20 -0.55 8.34 8.26 2jhbA6 PHE 129 HA -0.37 0.13 0.92 -0.75 4.62 4.54 2jhbA6 PHE 129 HB2 -1.64 0.07 -0.04 -0.04 3.15 1.50 2jhbA6 PHE 129 HB3 -0.53 -0.00 0.10 -0.04 3.06 2.59 2jhbA6 PHE 129 HD2 -0.47 -0.02 -0.16 -0.04 7.28 6.59 2jhbA6 PHE 129 HE2 -0.09 -0.02 -0.15 -0.04 7.38 7.08 2jhbA6 PHE 129 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.13 2jhbA6 ASP 130 H -0.78 0.50 0.15 -0.55 8.40 7.72 2jhbA6 ASP 130 HA -0.14 0.16 0.95 -0.75 4.63 4.86 2jhbA6 ASP 130 HB2 -0.14 0.07 -0.05 -0.04 2.71 2.56 2jhbA6 ASP 130 HB3 -0.22 0.07 0.16 -0.04 2.70 2.67 2jhbA6 GLU 131 H -0.01 0.30 0.07 -0.55 8.60 8.40 2jhbA6 GLU 131 HA 0.06 0.09 0.36 -0.75 4.29 4.05 2jhbA6 GLU 131 HB2 0.23 0.06 0.10 -0.04 2.09 2.44 2jhbA6 GLU 131 HB3 0.07 0.01 0.14 -0.04 1.99 2.17 2jhbA6 GLU 131 HG2 0.08 0.03 -0.05 -0.04 2.34 2.36 2jhbA6 GLU 131 HG3 0.24 -0.01 0.06 -0.04 2.34 2.58 2jhbA6 GLU 132 H -0.03 0.10 -0.08 -0.55 8.60 8.04 2jhbA6 GLU 132 HA -0.01 0.14 0.42 -0.75 4.29 4.09 2jhbA6 GLU 132 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 2jhbA6 GLU 132 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 2jhbA6 GLU 132 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.24 2jhbA6 GLU 132 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 2jhbA6 ARG 133 H -0.07 0.03 -0.18 -0.55 8.46 7.69 2jhbA6 ARG 133 HA -0.04 0.09 0.58 -0.75 4.34 4.22 2jhbA6 ARG 133 HB2 -0.10 -0.07 0.11 -0.04 1.90 1.80 2jhbA6 ARG 133 HB3 -0.11 0.12 -0.06 -0.04 1.80 1.71 2jhbA6 ARG 133 HG2 0.01 -0.08 0.03 -0.04 1.67 1.60 2jhbA6 ARG 133 HG3 0.03 0.06 0.03 -0.04 1.67 1.74 2jhbA6 ARG 133 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2jhbA6 ARG 133 HD3 0.02 -0.25 -0.05 -0.04 3.22 2.90 2jhbA6 ALA 134 H -0.20 0.49 -0.19 -0.55 8.40 7.96 2jhbA6 ALA 134 HA -0.11 0.05 0.48 -0.75 4.34 4.01 2jhbA6 ALA 134 HB3 -0.26 0.01 0.13 -0.04 1.41 1.25 2jhbA6 GLN 135 H -0.02 0.59 0.02 -0.55 8.47 8.52 2jhbA6 GLN 135 HA 0.02 0.03 0.53 -0.75 4.36 4.18 2jhbA6 GLN 135 HB2 0.00 0.09 0.19 -0.04 2.15 2.38 2jhbA6 GLN 135 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 2jhbA6 GLN 135 HG2 0.03 -0.02 0.07 -0.04 2.40 2.44 2jhbA6 GLN 135 HG3 0.04 0.10 0.13 -0.04 2.39 2.62 2jhbA6 GLN 135 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 2jhbA6 GLN 135 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.63 2jhbA6 GLN 136 H -0.02 0.35 -0.36 -0.55 8.47 7.89 2jhbA6 GLN 136 HA -0.01 0.06 0.56 -0.75 4.36 4.23 2jhbA6 GLN 136 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.22 2jhbA6 GLN 136 HB3 -0.02 0.05 0.21 -0.04 2.02 2.22 2jhbA6 GLN 136 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.34 2jhbA6 GLN 136 HG3 -0.01 -0.02 0.11 -0.04 2.39 2.42 2jhbA6 GLN 136 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 2jhbA6 GLN 136 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2jhbA6 GLU 137 H -0.03 0.54 -0.07 -0.55 8.60 8.49 2jhbA6 GLU 137 HA -0.01 0.07 0.42 -0.75 4.29 4.02 2jhbA6 GLU 137 HB2 -0.05 0.10 0.10 -0.04 2.09 2.20 2jhbA6 GLU 137 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2jhbA6 GLU 137 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 2jhbA6 GLU 137 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.16 2jhbA6 ASP 138 H 0.00 0.49 -0.19 -0.55 8.40 8.15 2jhbA6 ASP 138 HA 0.02 0.04 0.48 -0.75 4.63 4.42 2jhbA6 ASP 138 HB2 0.02 0.08 0.24 -0.04 2.71 3.00 2jhbA6 ASP 138 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 2jhbA6 ALA 139 H 0.00 0.39 -0.28 -0.55 8.40 7.96 2jhbA6 ALA 139 HA 0.01 -0.02 0.47 -0.75 4.34 4.05 2jhbA6 ALA 139 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2jhbA6 LEU 140 H -0.00 0.59 -0.04 -0.55 8.37 8.38 2jhbA6 LEU 140 HA -0.01 0.04 0.53 -0.75 4.35 4.16 2jhbA6 LEU 140 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 2jhbA6 LEU 140 HB3 0.00 -0.01 0.09 -0.04 1.64 1.69 2jhbA6 LEU 140 HG -0.01 0.10 0.05 -0.04 1.64 1.74 2jhbA6 LEU 140 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2jhbA6 LEU 140 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2jhbA6 ALA 141 H 0.01 0.35 -0.47 -0.55 8.40 7.75 2jhbA6 ALA 141 HA 0.02 0.11 0.57 -0.75 4.34 4.29 2jhbA6 ALA 141 HB3 0.02 0.00 0.17 -0.04 1.41 1.56 2jhbA6 GLN 142 H 0.01 0.47 -0.91 -0.55 8.47 7.49 2jhbA6 GLN 142 HA 0.00 0.03 0.26 -0.75 4.36 3.90 2jhbA6 GLN 142 HB2 0.01 0.05 -0.15 -0.04 2.15 2.02 2jhbA6 GLN 142 HB3 0.00 -0.04 0.14 -0.04 2.02 2.08 2jhbA6 GLN 142 HG2 0.00 -0.02 0.05 -0.04 2.40 2.39 2jhbA6 GLN 142 HG3 0.01 0.11 0.01 -0.04 2.39 2.48 2jhbA6 GLN 142 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 2jhbA6 GLN 142 HE22 0.01 -0.11 -0.10 -0.04 7.69 7.45 2jhbA6 GLN 143 H 0.00 0.46 -0.17 -0.55 8.47 8.22 2jhbA6 GLN 143 HA 0.01 0.17 0.64 -0.75 4.36 4.42 2jhbA6 GLN 143 HB2 0.01 0.26 -0.04 -0.04 2.15 2.33 2jhbA6 GLN 143 HB3 0.01 -0.10 0.08 -0.04 2.02 1.97 2jhbA6 GLN 143 HG2 0.01 -0.06 0.04 -0.04 2.40 2.34 2jhbA6 GLN 143 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 2jhbA6 GLN 143 HE21 0.01 0.40 -0.16 -0.04 6.97 7.18 2jhbA6 GLN 143 HE22 0.02 -0.12 -0.08 -0.04 7.69 7.46