============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 27 0.900 26.813 20.739 -8.648 -99.200 -91.000 HIS 28 0.900 26.432 11.067 -5.854 -99.200 -91.000 TYR 30 0.840 21.825 14.695 2.396 -99.200 -91.000 TRP 37 1.040 21.415 27.001 21.596 -99.200 -91.000 TRP6 37 1.020 23.543 26.827 22.606 -99.200 -91.000 TYR 39 0.840 23.817 32.348 13.610 -99.200 -91.000 HIS 48 0.900 24.678 42.709 7.648 -99.200 -91.000 PHE 63 1.000 23.851 18.641 5.669 -99.200 -91.000 PHE 81 1.000 24.808 21.630 11.054 -99.200 -91.000 PHE 82 1.000 33.820 23.830 11.651 -99.200 -91.000 TYR 89 0.840 30.429 28.444 -8.000 -99.200 -91.000 TRP 91 1.040 22.870 31.847 -5.400 -99.200 -91.000 TRP6 91 1.020 22.130 34.054 -4.991 -99.200 -91.000 HIS 94 0.900 23.175 23.753 -3.853 -99.200 -91.000 HIS 117 0.900 41.304 29.277 23.190 -99.200 -91.000 HIS 122 0.900 41.234 34.078 11.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jb3A1 GLU 6 HA -0.05 0.01 0.20 -0.75 4.29 3.70 1jb3A1 GLU 6 HB2 -0.03 0.04 0.04 -0.04 2.09 2.11 1jb3A1 GLU 6 HB3 -0.02 -0.16 0.00 -0.04 1.99 1.77 1jb3A1 GLU 6 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.34 1jb3A1 GLU 6 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 1jb3A1 LEU 7 H -0.03 0.16 0.10 -0.55 8.37 8.05 1jb3A1 LEU 7 HA -0.08 0.09 0.34 -0.75 4.35 3.95 1jb3A1 LEU 7 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 1jb3A1 LEU 7 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 1jb3A1 LEU 7 HG 0.08 0.03 -0.18 -0.04 1.64 1.54 1jb3A1 LEU 7 HD13 0.10 -0.01 0.01 -0.04 0.93 0.99 1jb3A1 LEU 7 HD23 0.06 0.00 -0.13 -0.04 0.89 0.78 1jb3A1 GLN 8 H -0.01 0.08 -0.17 -0.55 8.47 7.83 1jb3A1 GLN 8 HA 0.01 0.08 0.35 -0.75 4.36 4.05 1jb3A1 GLN 8 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 1jb3A1 GLN 8 HB3 -0.02 0.01 0.00 -0.04 2.02 1.97 1jb3A1 GLN 8 HG2 -0.04 0.04 -0.14 -0.04 2.40 2.21 1jb3A1 GLN 8 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 1jb3A1 GLN 8 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1jb3A1 GLN 8 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1jb3A1 ARG 9 H -0.03 0.19 -0.30 -0.55 8.46 7.76 1jb3A1 ARG 9 HA -0.03 0.07 0.45 -0.75 4.34 4.07 1jb3A1 ARG 9 HB2 -0.03 -0.06 0.06 -0.04 1.90 1.83 1jb3A1 ARG 9 HB3 -0.04 0.21 0.11 -0.04 1.80 2.04 1jb3A1 ARG 9 HG2 -0.03 0.03 -0.18 -0.04 1.67 1.45 1jb3A1 ARG 9 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.59 1jb3A1 ARG 9 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.11 1jb3A1 ARG 9 HD3 -0.03 0.04 -0.00 -0.04 3.22 3.19 1jb3A1 ARG 10 H -0.05 0.51 -0.06 -0.55 8.46 8.31 1jb3A1 ARG 10 HA -0.04 0.06 0.31 -0.75 4.34 3.91 1jb3A1 ARG 10 HB2 -0.20 0.01 0.11 -0.04 1.90 1.78 1jb3A1 ARG 10 HB3 -0.51 -0.03 -0.07 -0.04 1.80 1.15 1jb3A1 ARG 10 HG2 -0.20 -0.02 -0.02 -0.04 1.67 1.39 1jb3A1 ARG 10 HG3 -0.13 0.17 -0.03 -0.04 1.67 1.64 1jb3A1 ARG 10 HD2 -0.19 -0.02 -0.08 -0.04 3.22 2.89 1jb3A1 ARG 10 HD3 -0.23 -0.10 -0.20 -0.04 3.22 2.65 1jb3A1 GLU 11 H 0.09 0.70 -0.12 -0.55 8.60 8.73 1jb3A1 GLU 11 HA 0.31 0.01 0.37 -0.75 4.29 4.23 1jb3A1 GLU 11 HB2 0.21 -0.08 0.03 -0.04 2.09 2.21 1jb3A1 GLU 11 HB3 0.07 0.07 0.04 -0.04 1.99 2.13 1jb3A1 GLU 11 HG2 0.11 -0.02 -0.04 -0.04 2.34 2.35 1jb3A1 GLU 11 HG3 0.11 -0.11 -0.22 -0.04 2.34 2.08 1jb3A1 GLU 12 H -0.01 0.40 -0.28 -0.55 8.60 8.17 1jb3A1 GLU 12 HA -0.13 0.03 0.39 -0.75 4.29 3.82 1jb3A1 GLU 12 HB2 -0.06 0.05 0.18 -0.04 2.09 2.22 1jb3A1 GLU 12 HB3 -0.11 -0.07 0.01 -0.04 1.99 1.78 1jb3A1 GLU 12 HG2 -0.18 0.09 0.10 -0.04 2.34 2.31 1jb3A1 GLU 12 HG3 -0.13 -0.12 -0.03 -0.04 2.34 2.03 1jb3A1 GLU 13 H 0.03 0.50 -0.28 -0.55 8.60 8.30 1jb3A1 GLU 13 HA 0.02 0.08 0.58 -0.75 4.29 4.22 1jb3A1 GLU 13 HB2 0.02 0.05 0.02 -0.04 2.09 2.14 1jb3A1 GLU 13 HB3 0.02 -0.07 0.10 -0.04 1.99 2.00 1jb3A1 GLU 13 HG2 0.00 -0.04 -0.06 -0.04 2.34 2.19 1jb3A1 GLU 13 HG3 -0.01 0.10 -0.01 -0.04 2.34 2.38 1jb3A1 ALA 14 H 0.10 0.38 -0.58 -0.55 8.40 7.76 1jb3A1 ALA 14 HA 0.08 0.09 0.77 -0.75 4.34 4.53 1jb3A1 ALA 14 HB3 0.20 -0.00 -0.00 -0.04 1.41 1.56 1jb3A1 ASN 15 H 0.05 0.18 0.11 -0.55 8.53 8.32 1jb3A1 ASN 15 HA 0.05 0.14 0.49 -0.75 4.76 4.68 1jb3A1 ASN 15 HB2 0.04 -0.01 0.14 -0.04 2.88 3.01 1jb3A1 ASN 15 HB3 0.03 -0.10 0.11 -0.04 2.79 2.80 1jb3A1 ASN 15 HD21 0.03 0.01 -0.01 -0.04 7.03 7.03 1jb3A1 ASN 15 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 1jb3A1 VAL 16 H 0.03 0.48 -0.10 -0.55 8.24 8.10 1jb3A1 VAL 16 HA 0.03 0.23 0.81 -0.75 4.13 4.44 1jb3A1 VAL 16 HB 0.04 -0.00 -0.15 -0.04 2.12 1.97 1jb3A1 VAL 16 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.76 1jb3A1 VAL 16 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 1jb3A1 VAL 17 H -0.00 0.58 0.25 -0.55 8.24 8.51 1jb3A1 VAL 17 HA -0.20 0.39 1.02 -0.75 4.13 4.59 1jb3A1 VAL 17 HB -0.16 -0.14 0.01 -0.04 2.12 1.79 1jb3A1 VAL 17 HG13 -0.60 -0.01 -0.18 -0.04 0.97 0.14 1jb3A1 VAL 17 HG23 -0.35 0.03 -0.23 -0.04 0.95 0.36 1jb3A1 LEU 18 H -0.01 0.60 0.31 -0.55 8.37 8.72 1jb3A1 LEU 18 HA -0.06 0.01 1.04 -0.75 4.35 4.58 1jb3A1 LEU 18 HB2 -0.35 0.08 0.05 -0.04 1.64 1.39 1jb3A1 LEU 18 HB3 -0.08 -0.00 -0.20 -0.04 1.64 1.31 1jb3A1 LEU 18 HG 0.02 0.03 -0.11 -0.04 1.64 1.53 1jb3A1 LEU 18 HD13 -0.11 -0.00 -0.49 -0.04 0.93 0.29 1jb3A1 LEU 18 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.58 1jb3A1 THR 19 H -0.04 0.64 0.41 -0.55 8.28 8.75 1jb3A1 THR 19 HA 0.23 0.37 1.20 -0.75 4.39 5.44 1jb3A1 THR 19 HB 0.19 -0.02 0.05 -0.04 4.32 4.49 1jb3A1 THR 19 HG23 0.38 0.16 0.21 -0.04 1.22 1.92 1jb3A1 GLY 20 H 0.34 0.52 0.38 -0.55 8.43 9.11 1jb3A1 GLY 20 HA2 0.17 0.07 0.49 -0.51 4.01 4.23 1jb3A1 GLY 20 HA3 0.10 0.07 0.31 -0.51 4.01 3.97 1jb3A1 THR 21 H 0.08 0.52 0.29 -0.55 8.28 8.63 1jb3A1 THR 21 HA 0.15 0.36 1.25 -0.75 4.39 5.40 1jb3A1 THR 21 HB 0.05 0.12 -0.07 -0.04 4.32 4.37 1jb3A1 THR 21 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.13 1jb3A1 VAL 22 H 0.12 0.68 0.20 -0.55 8.24 8.70 1jb3A1 VAL 22 HA 0.03 0.10 0.55 -0.75 4.13 4.06 1jb3A1 VAL 22 HB 0.04 -0.04 0.18 -0.04 2.12 2.26 1jb3A1 VAL 22 HG13 -0.03 -0.02 -0.34 -0.04 0.97 0.54 1jb3A1 VAL 22 HG23 0.16 0.03 -0.10 -0.04 0.95 1.00 1jb3A1 GLU 23 H 0.00 0.73 0.48 -0.55 8.60 9.26 1jb3A1 GLU 23 HA 0.01 0.14 0.89 -0.75 4.29 4.57 1jb3A1 GLU 23 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 1jb3A1 GLU 23 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 1jb3A1 GLU 23 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1jb3A1 GLU 23 HG3 0.01 0.02 -0.01 -0.04 2.34 2.33 1jb3A1 GLU 24 H -0.01 0.31 0.22 -0.55 8.60 8.57 1jb3A1 GLU 24 HA -0.01 0.09 0.63 -0.75 4.29 4.24 1jb3A1 GLU 24 HB2 -0.00 0.15 -0.21 -0.04 2.09 1.98 1jb3A1 GLU 24 HB3 -0.00 -0.10 -0.04 -0.04 1.99 1.81 1jb3A1 GLU 24 HG2 -0.00 0.12 -0.41 -0.04 2.34 2.02 1jb3A1 GLU 24 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1jb3A1 ILE 25 H -0.02 0.16 0.14 -0.55 8.25 7.99 1jb3A1 ILE 25 HA 0.01 0.07 0.71 -0.75 4.18 4.22 1jb3A1 ILE 25 HB -0.04 -0.03 0.18 -0.04 1.89 1.96 1jb3A1 ILE 25 HG12 -0.09 0.05 0.03 -0.04 1.49 1.44 1jb3A1 ILE 25 HG13 -0.03 0.04 -0.08 -0.04 1.21 1.09 1jb3A1 ILE 25 HG23 -0.09 0.06 -0.06 -0.04 0.93 0.80 1jb3A1 ILE 25 HD13 -0.03 -0.08 -0.09 -0.04 0.88 0.64 1jb3A1 MET 26 H 0.09 0.74 0.46 -0.55 8.47 9.22 1jb3A1 MET 26 HA 0.03 0.11 0.66 -0.75 4.52 4.56 1jb3A1 MET 26 HB2 0.10 0.02 -0.03 -0.04 2.15 2.20 1jb3A1 MET 26 HB3 0.04 -0.08 0.10 -0.04 2.03 2.05 1jb3A1 MET 26 HG2 0.04 -0.03 -0.14 -0.04 2.63 2.47 1jb3A1 MET 26 HG3 0.07 -0.08 -0.59 -0.04 2.56 1.92 1jb3A1 MET 26 HE3 0.01 0.00 -0.20 -0.04 2.10 1.87 1jb3A1 ASN 27 H 0.05 0.08 0.13 -0.55 8.53 8.24 1jb3A1 ASN 27 HA 0.04 0.12 0.57 -0.75 4.76 4.73 1jb3A1 ASN 27 HB2 0.02 -0.01 0.10 -0.04 2.88 2.96 1jb3A1 ASN 27 HB3 0.03 0.13 0.06 -0.04 2.79 2.97 1jb3A1 ASN 27 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 1jb3A1 ASN 27 HD22 -0.00 0.04 0.03 -0.04 7.74 7.76 1jb3A1 VAL 28 H 0.06 0.09 0.21 -0.55 8.24 8.05 1jb3A1 VAL 28 HA 0.21 0.16 0.79 -0.75 4.13 4.54 1jb3A1 VAL 28 HB 0.06 -0.06 0.10 -0.04 2.12 2.18 1jb3A1 VAL 28 HG13 0.11 0.01 -0.27 -0.04 0.97 0.78 1jb3A1 VAL 28 HG23 0.07 0.01 -0.02 -0.04 0.95 0.97 1jb3A1 ASP 29 H 0.20 1.08 0.31 -0.55 8.40 9.44 1jb3A1 ASP 29 HA 0.10 0.18 0.80 -0.75 4.63 4.96 1jb3A1 ASP 29 HB2 0.28 0.08 -0.03 -0.04 2.71 3.00 1jb3A1 ASP 29 HB3 0.28 -0.06 0.13 -0.04 2.70 3.01 1jb3A1 PRO 30 HA -0.00 0.10 0.43 -0.51 4.44 4.46 1jb3A1 PRO 30 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.26 1jb3A1 PRO 30 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 1jb3A1 PRO 30 HG2 -0.00 -0.03 0.09 -0.04 2.03 2.04 1jb3A1 PRO 30 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1jb3A1 PRO 30 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 1jb3A1 PRO 30 HD3 0.03 0.29 0.02 -0.04 3.65 3.95 1jb3A1 VAL 31 H -0.02 0.09 -0.17 -0.55 8.24 7.59 1jb3A1 VAL 31 HA -0.12 0.13 0.46 -0.75 4.13 3.85 1jb3A1 VAL 31 HB -0.39 -0.03 0.03 -0.04 2.12 1.69 1jb3A1 VAL 31 HG13 -0.35 0.02 -0.05 -0.04 0.97 0.55 1jb3A1 VAL 31 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 1jb3A1 HIS 32 H 0.04 0.03 -0.23 -0.55 8.41 7.71 1jb3A1 HIS 32 HA 0.10 0.27 0.88 -0.75 4.63 5.13 1jb3A1 HIS 32 HB2 0.13 -0.05 -0.02 -0.04 3.26 3.29 1jb3A1 HIS 32 HB3 0.08 0.04 0.08 -0.04 3.20 3.36 1jb3A1 HIS 32 HD2 0.09 0.05 -0.07 -0.04 6.97 6.98 1jb3A1 HIS 32 HE1 0.14 0.02 -0.05 -0.04 7.75 7.82 1jb3A1 HIS 33 H 0.13 0.18 -0.24 -0.55 8.41 7.93 1jb3A1 HIS 33 HA 0.09 -0.01 0.29 -0.75 4.63 4.24 1jb3A1 HIS 33 HB2 0.06 -0.02 -0.35 -0.04 3.26 2.91 1jb3A1 HIS 33 HB3 0.08 0.12 0.18 -0.04 3.20 3.54 1jb3A1 HIS 33 HD2 0.09 -0.01 -0.07 -0.04 6.97 6.94 1jb3A1 HIS 33 HE1 0.04 -0.04 0.01 -0.04 7.75 7.71 1jb3A1 THR 34 H 0.24 0.22 0.08 -0.55 8.28 8.27 1jb3A1 THR 34 HA 0.21 0.33 0.81 -0.75 4.39 4.99 1jb3A1 THR 34 HB 0.10 0.14 -0.28 -0.04 4.32 4.24 1jb3A1 THR 34 HG23 0.19 -0.05 -0.17 -0.04 1.22 1.14 1jb3A1 TYR 35 H -0.01 0.59 0.25 -0.55 8.29 8.56 1jb3A1 TYR 35 HA 0.15 0.18 0.81 -0.75 4.56 4.95 1jb3A1 TYR 35 HB2 0.09 0.12 -0.09 -0.04 3.06 3.13 1jb3A1 TYR 35 HB3 0.11 -0.02 -0.20 -0.04 2.98 2.83 1jb3A1 TYR 35 HD2 0.07 0.08 -0.26 -0.04 7.15 6.99 1jb3A1 TYR 35 HE2 -0.08 -0.01 -0.14 -0.04 6.85 6.58 1jb3A1 SER 36 H 0.27 0.47 0.10 -0.55 8.46 8.76 1jb3A1 SER 36 HA 0.31 0.30 1.18 -0.75 4.49 5.53 1jb3A1 SER 36 HB2 0.13 -0.06 0.02 -0.04 3.95 4.00 1jb3A1 SER 36 HB3 0.14 0.03 -0.08 -0.04 3.93 3.98 1jb3A1 CYS 37 H 0.24 0.65 0.38 -0.55 8.50 9.22 1jb3A1 CYS 37 HA 0.04 0.09 1.00 -0.75 4.58 4.96 1jb3A1 CYS 37 HB2 -0.12 -0.02 -0.04 -0.04 2.97 2.74 1jb3A1 CYS 37 HB3 -0.08 0.03 -0.03 -0.04 2.97 2.85 1jb3A1 LYS 38 H 0.01 0.64 0.34 -0.55 8.42 8.85 1jb3A1 LYS 38 HA -0.00 0.23 0.85 -0.75 4.32 4.64 1jb3A1 LYS 38 HB2 0.00 0.02 0.04 -0.04 1.87 1.90 1jb3A1 LYS 38 HB3 -0.00 -0.12 0.16 -0.04 1.79 1.79 1jb3A1 LYS 38 HG2 -0.01 -0.02 -0.23 -0.04 1.46 1.17 1jb3A1 LYS 38 HG3 -0.01 0.06 -0.09 -0.04 1.46 1.38 1jb3A1 LYS 38 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.56 1jb3A1 LYS 38 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 1jb3A1 LYS 38 HE2 -0.00 -0.01 -0.12 -0.04 2.99 2.82 1jb3A1 LYS 38 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.89 1jb3A1 VAL 39 H -0.05 0.90 0.42 -0.55 8.24 8.96 1jb3A1 VAL 39 HA -0.03 0.14 1.04 -0.75 4.13 4.53 1jb3A1 VAL 39 HB -0.23 0.01 -0.05 -0.04 2.12 1.81 1jb3A1 VAL 39 HG13 -0.25 -0.01 -0.54 -0.04 0.97 0.13 1jb3A1 VAL 39 HG23 -0.24 -0.00 -0.37 -0.04 0.95 0.29 1jb3A1 ARG 40 H 0.00 0.69 0.29 -0.55 8.46 8.89 1jb3A1 ARG 40 HA -0.00 0.19 0.83 -0.75 4.34 4.60 1jb3A1 ARG 40 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 1jb3A1 ARG 40 HB3 0.03 -0.08 0.23 -0.04 1.80 1.94 1jb3A1 ARG 40 HG2 0.06 0.11 -0.23 -0.04 1.67 1.57 1jb3A1 ARG 40 HG3 0.03 0.03 -0.02 -0.04 1.67 1.67 1jb3A1 ARG 40 HD2 0.05 0.02 -0.02 -0.04 3.22 3.22 1jb3A1 ARG 40 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1jb3A1 VAL 41 H -0.03 0.85 0.38 -0.55 8.24 8.88 1jb3A1 VAL 41 HA -0.06 0.08 0.60 -0.75 4.13 4.00 1jb3A1 VAL 41 HB -0.13 0.04 0.09 -0.04 2.12 2.08 1jb3A1 VAL 41 HG13 -0.76 -0.00 -0.31 -0.04 0.97 -0.14 1jb3A1 VAL 41 HG23 -0.16 0.00 -0.11 -0.04 0.95 0.65 1jb3A1 TRP 42 H 0.12 0.61 0.27 -0.55 7.97 8.42 1jb3A1 TRP 42 HA -0.04 0.17 0.82 -0.75 4.62 4.82 1jb3A1 TRP 42 HB2 -0.01 0.01 0.01 -0.04 3.23 3.19 1jb3A1 TRP 42 HB3 -0.03 -0.14 0.12 -0.04 3.23 3.14 1jb3A1 TRP 42 HD1 -0.01 0.05 0.03 -0.04 7.22 7.25 1jb3A1 TRP 42 HE1 0.00 -0.00 -0.04 -0.04 10.20 10.12 1jb3A1 TRP 42 HE3 -0.01 -0.04 -0.00 -0.04 7.59 7.50 1jb3A1 TRP 42 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.37 1jb3A1 TRP 42 HZ3 0.00 -0.03 -0.05 -0.04 7.13 7.01 1jb3A1 TRP 42 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.10 1jb3A1 ARG 43 H -0.02 0.11 0.22 -0.55 8.46 8.22 1jb3A1 ARG 43 HA -0.42 0.26 0.97 -0.75 4.34 4.40 1jb3A1 ARG 43 HB2 -0.58 -0.08 -0.01 -0.04 1.90 1.20 1jb3A1 ARG 43 HB3 -0.44 0.11 0.00 -0.04 1.80 1.43 1jb3A1 ARG 43 HG2 -1.09 0.12 -0.10 -0.04 1.67 0.56 1jb3A1 ARG 43 HG3 -3.50 -0.08 -0.24 -0.04 1.67 -2.19 1jb3A1 ARG 43 HD2 -1.35 -0.01 -0.06 -0.04 3.22 1.76 1jb3A1 ARG 43 HD3 -0.81 -0.03 -0.06 -0.04 3.22 2.28 1jb3A1 TYR 44 H 0.02 0.20 0.17 -0.55 8.29 8.13 1jb3A1 TYR 44 HA -0.06 0.10 0.91 -0.75 4.56 4.76 1jb3A1 TYR 44 HB2 -0.09 -0.01 0.12 -0.04 3.06 3.04 1jb3A1 TYR 44 HB3 -0.07 -0.03 -0.05 -0.04 2.98 2.79 1jb3A1 TYR 44 HD2 -0.08 0.03 -0.05 -0.04 7.15 7.01 1jb3A1 TYR 44 HE2 -0.06 0.06 -0.09 -0.04 6.85 6.72 1jb3A1 LEU 45 H 0.01 0.62 0.37 -0.55 8.37 8.82 1jb3A1 LEU 45 HA -0.01 0.15 0.80 -0.75 4.35 4.53 1jb3A1 LEU 45 HB2 -0.06 0.04 -0.07 -0.04 1.64 1.51 1jb3A1 LEU 45 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.57 1jb3A1 LEU 45 HG -0.01 -0.03 -0.19 -0.04 1.64 1.38 1jb3A1 LEU 45 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 1jb3A1 LEU 45 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1jb3A1 LYS 46 H 0.04 0.40 0.24 -0.55 8.42 8.56 1jb3A1 LYS 46 HA 0.01 0.05 0.58 -0.75 4.32 4.20 1jb3A1 LYS 46 HB2 -0.00 0.14 -0.14 -0.04 1.87 1.82 1jb3A1 LYS 46 HB3 -0.03 -0.08 -0.07 -0.04 1.79 1.57 1jb3A1 LYS 46 HG2 0.02 0.15 -0.25 -0.04 1.46 1.34 1jb3A1 LYS 46 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 1jb3A1 LYS 46 HD2 0.06 -0.07 -0.05 -0.04 1.69 1.59 1jb3A1 LYS 46 HD3 0.02 0.08 -0.19 -0.04 1.68 1.55 1jb3A1 LYS 46 HE2 0.07 -0.03 0.03 -0.04 2.99 3.02 1jb3A1 LYS 46 HE3 0.11 -0.10 0.00 -0.04 2.99 2.96 1jb3A1 GLY 47 H -0.01 0.17 0.20 -0.55 8.43 8.24 1jb3A1 GLY 47 HA2 -0.01 0.01 0.44 -0.51 4.01 3.94 1jb3A1 GLY 47 HA3 0.01 0.40 0.67 -0.51 4.01 4.58 1jb3A1 LYS 48 H -0.09 0.14 -0.10 -0.55 8.42 7.81 1jb3A1 LYS 48 HA -0.66 0.12 0.37 -0.75 4.32 3.40 1jb3A1 LYS 48 HB2 -0.29 0.02 0.04 -0.04 1.87 1.60 1jb3A1 LYS 48 HB3 -0.22 -0.00 0.06 -0.04 1.79 1.59 1jb3A1 LYS 48 HG2 -0.41 0.01 -0.17 -0.04 1.46 0.84 1jb3A1 LYS 48 HG3 -1.17 0.02 0.04 -0.04 1.46 0.32 1jb3A1 LYS 48 HD2 -0.15 -0.02 0.02 -0.04 1.69 1.51 1jb3A1 LYS 48 HD3 -0.17 0.01 -0.02 -0.04 1.68 1.45 1jb3A1 LYS 48 HE2 -0.20 0.01 -0.02 -0.04 2.99 2.73 1jb3A1 LYS 48 HE3 -0.19 0.03 -0.00 -0.04 2.99 2.78 1jb3A1 ASP 49 H -0.12 0.06 -0.17 -0.55 8.40 7.63 1jb3A1 ASP 49 HA -0.21 0.11 0.38 -0.75 4.63 4.16 1jb3A1 ASP 49 HB2 0.07 0.07 0.00 -0.04 2.71 2.82 1jb3A1 ASP 49 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 1jb3A1 ILE 50 H -0.04 0.09 -0.31 -0.55 8.25 7.44 1jb3A1 ILE 50 HA 0.06 0.07 0.40 -0.75 4.18 3.96 1jb3A1 ILE 50 HB 0.00 0.18 0.13 -0.04 1.89 2.16 1jb3A1 ILE 50 HG12 0.03 0.01 0.02 -0.04 1.49 1.52 1jb3A1 ILE 50 HG13 0.01 -0.15 0.05 -0.04 1.21 1.09 1jb3A1 ILE 50 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 1jb3A1 ILE 50 HD13 0.02 0.07 0.04 -0.04 0.88 0.97 1jb3A1 VAL 51 H -0.09 0.43 -0.12 -0.55 8.24 7.91 1jb3A1 VAL 51 HA -0.01 0.02 0.34 -0.75 4.13 3.74 1jb3A1 VAL 51 HB -0.25 0.08 0.12 -0.04 2.12 2.02 1jb3A1 VAL 51 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 1jb3A1 VAL 51 HG23 0.10 0.03 -0.05 -0.04 0.95 0.99 1jb3A1 THR 52 H -0.23 0.59 -0.10 -0.55 8.28 7.99 1jb3A1 THR 52 HA -0.16 0.03 0.37 -0.75 4.39 3.87 1jb3A1 THR 52 HB -0.48 0.05 0.15 -0.04 4.32 4.00 1jb3A1 THR 52 HG23 -0.31 -0.02 -0.08 -0.04 1.22 0.77 1jb3A1 HIS 53 H -0.12 0.40 -0.28 -0.55 8.41 7.86 1jb3A1 HIS 53 HA -0.01 0.11 0.72 -0.75 4.63 4.70 1jb3A1 HIS 53 HB2 -0.01 0.04 0.09 -0.04 3.26 3.35 1jb3A1 HIS 53 HB3 -0.00 -0.06 0.07 -0.04 3.20 3.16 1jb3A1 HIS 53 HD2 -0.03 -0.04 -0.06 -0.04 6.97 6.79 1jb3A1 HIS 53 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 1jb3A1 GLU 54 H 0.04 0.42 -0.08 -0.55 8.60 8.43 1jb3A1 GLU 54 HA 0.09 0.20 1.07 -0.75 4.29 4.90 1jb3A1 GLU 54 HB2 0.07 0.02 -0.01 -0.04 2.09 2.13 1jb3A1 GLU 54 HB3 0.11 -0.08 0.09 -0.04 1.99 2.06 1jb3A1 GLU 54 HG2 0.08 0.02 -0.21 -0.04 2.34 2.19 1jb3A1 GLU 54 HG3 0.09 0.09 -0.03 -0.04 2.34 2.44 1jb3A1 ILE 55 H 0.01 0.68 0.09 -0.55 8.25 8.49 1jb3A1 ILE 55 HA 0.02 0.15 1.08 -0.75 4.18 4.67 1jb3A1 ILE 55 HB 0.01 0.03 0.05 -0.04 1.89 1.94 1jb3A1 ILE 55 HG12 0.04 -0.07 -0.32 -0.04 1.49 1.10 1jb3A1 ILE 55 HG13 0.03 -0.08 -0.17 -0.04 1.21 0.95 1jb3A1 ILE 55 HG23 0.00 -0.00 -0.28 -0.04 0.93 0.61 1jb3A1 ILE 55 HD13 0.04 0.06 -0.28 -0.04 0.88 0.67 1jb3A1 LEU 56 H -0.02 0.15 0.09 -0.55 8.37 8.05 1jb3A1 LEU 56 HA -0.01 0.09 0.60 -0.75 4.35 4.28 1jb3A1 LEU 56 HB2 -0.04 -0.02 0.21 -0.04 1.64 1.74 1jb3A1 LEU 56 HB3 -0.02 0.04 0.05 -0.04 1.64 1.66 1jb3A1 LEU 56 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 1jb3A1 LEU 56 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 1jb3A1 LEU 56 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1jb3A1 LEU 57 H -0.01 0.21 0.15 -0.55 8.37 8.18 1jb3A1 LEU 57 HA 0.00 0.16 0.40 -0.75 4.35 4.16 1jb3A1 LEU 57 HB2 0.00 -0.04 0.02 -0.04 1.64 1.58 1jb3A1 LEU 57 HB3 0.01 -0.13 -0.26 -0.04 1.64 1.22 1jb3A1 LEU 57 HG 0.01 0.14 -0.06 -0.04 1.64 1.68 1jb3A1 LEU 57 HD13 0.04 0.06 -0.05 -0.04 0.93 0.94 1jb3A1 LEU 57 HD23 0.06 -0.03 -0.26 -0.04 0.89 0.63 1jb3A1 ASP 58 H 0.00 0.63 0.27 -0.55 8.40 8.75 1jb3A1 ASP 58 HA -0.01 0.14 0.86 -0.75 4.63 4.87 1jb3A1 ASP 58 HB2 -0.01 0.10 -0.00 -0.04 2.71 2.76 1jb3A1 ASP 58 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 1jb3A1 GLY 59 H -0.00 0.23 0.12 -0.55 8.43 8.24 1jb3A1 GLY 59 HA2 0.00 0.06 0.33 -0.51 4.01 3.90 1jb3A1 GLY 59 HA3 0.00 0.08 0.40 -0.51 4.01 3.99 1jb3A1 GLY 60 H 0.00 0.10 -0.55 -0.55 8.43 7.44 1jb3A1 GLY 60 HA2 0.01 0.03 0.27 -0.51 4.01 3.80 1jb3A1 GLY 60 HA3 0.01 0.15 0.48 -0.51 4.01 4.15 1jb3A1 ASN 61 H 0.02 0.28 -0.51 -0.55 8.53 7.77 1jb3A1 ASN 61 HA 0.05 0.20 0.86 -0.75 4.76 5.11 1jb3A1 ASN 61 HB2 0.02 0.05 0.25 -0.04 2.88 3.16 1jb3A1 ASN 61 HB3 0.03 0.04 -0.11 -0.04 2.79 2.71 1jb3A1 ASN 61 HD21 0.04 -0.05 0.01 -0.04 7.03 6.98 1jb3A1 ASN 61 HD22 0.05 0.06 0.03 -0.04 7.74 7.84 1jb3A1 LYS 62 H 0.01 0.41 0.11 -0.55 8.42 8.40 1jb3A1 LYS 62 HA -0.01 0.36 1.24 -0.75 4.32 5.15 1jb3A1 LYS 62 HB2 -0.00 0.21 0.19 -0.04 1.87 2.23 1jb3A1 LYS 62 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 1jb3A1 LYS 62 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.29 1jb3A1 LYS 62 HG3 -0.00 -0.01 -0.21 -0.04 1.46 1.20 1jb3A1 LYS 62 HD2 0.01 0.02 -0.44 -0.04 1.69 1.24 1jb3A1 LYS 62 HD3 0.01 0.05 -0.07 -0.04 1.68 1.62 1jb3A1 LYS 62 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1jb3A1 LYS 62 HE3 0.02 0.03 -0.04 -0.04 2.99 2.95 1jb3A1 VAL 63 H -0.04 0.65 0.38 -0.55 8.24 8.68 1jb3A1 VAL 63 HA -0.01 0.23 0.89 -0.75 4.13 4.49 1jb3A1 VAL 63 HB -0.01 0.05 -0.03 -0.04 2.12 2.09 1jb3A1 VAL 63 HG13 0.03 0.01 -0.29 -0.04 0.97 0.68 1jb3A1 VAL 63 HG23 -0.10 0.01 -0.20 -0.04 0.95 0.61 1jb3A1 VAL 64 H -0.01 0.32 0.19 -0.55 8.24 8.19 1jb3A1 VAL 64 HA 0.01 0.25 1.08 -0.75 4.13 4.71 1jb3A1 VAL 64 HB -0.00 0.10 0.12 -0.04 2.12 2.29 1jb3A1 VAL 64 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.73 1jb3A1 VAL 64 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1jb3A1 ILE 65 H 0.08 0.64 0.33 -0.55 8.25 8.75 1jb3A1 ILE 65 HA -0.00 0.33 1.10 -0.75 4.18 4.85 1jb3A1 ILE 65 HB 0.21 -0.07 0.07 -0.04 1.89 2.06 1jb3A1 ILE 65 HG12 -0.10 0.03 -0.21 -0.04 1.49 1.17 1jb3A1 ILE 65 HG13 -0.14 -0.05 -0.35 -0.04 1.21 0.63 1jb3A1 ILE 65 HG23 -0.20 0.02 -0.19 -0.04 0.93 0.52 1jb3A1 ILE 65 HD13 -0.56 -0.01 -0.24 -0.04 0.88 0.03 1jb3A1 GLY 66 H -0.02 0.65 0.31 -0.55 8.43 8.82 1jb3A1 GLY 66 HA2 0.13 0.16 0.92 -0.51 4.01 4.71 1jb3A1 GLY 66 HA3 0.08 0.04 0.27 -0.51 4.01 3.88 1jb3A1 GLY 67 H -0.01 0.16 0.08 -0.55 8.43 8.12 1jb3A1 GLY 67 HA2 -0.11 0.04 0.33 -0.51 4.01 3.76 1jb3A1 GLY 67 HA3 -0.20 0.14 0.76 -0.51 4.01 4.20 1jb3A1 PHE 68 H -0.15 0.30 -0.04 -0.55 8.34 7.90 1jb3A1 PHE 68 HA -0.19 0.11 0.50 -0.75 4.62 4.28 1jb3A1 PHE 68 HB2 -1.52 0.02 0.05 -0.04 3.15 1.66 1jb3A1 PHE 68 HB3 -0.86 0.05 0.09 -0.04 3.06 2.30 1jb3A1 PHE 68 HD2 -0.12 0.14 -0.11 -0.04 7.28 7.16 1jb3A1 PHE 68 HE2 0.12 0.03 -0.12 -0.04 7.38 7.37 1jb3A1 PHE 68 HZ 0.27 -0.04 -0.18 -0.04 7.32 7.33 1jb3A1 GLY 69 H 0.06 0.49 0.27 -0.55 8.43 8.71 1jb3A1 GLY 69 HA2 0.14 -0.04 0.29 -0.51 4.01 3.88 1jb3A1 GLY 69 HA3 0.19 0.08 0.61 -0.51 4.01 4.38 1jb3A1 ASP 70 H -0.03 0.30 -0.38 -0.55 8.40 7.75 1jb3A1 ASP 70 HA 0.01 0.14 0.35 -0.75 4.63 4.37 1jb3A1 ASP 70 HB2 -0.05 0.23 0.15 -0.04 2.71 3.00 1jb3A1 ASP 70 HB3 -0.05 -0.10 0.10 -0.04 2.70 2.61 1jb3A1 PRO 71 HA -0.03 0.08 0.42 -0.51 4.44 4.39 1jb3A1 PRO 71 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.25 1jb3A1 PRO 71 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.04 1jb3A1 PRO 71 HG2 -0.05 -0.01 0.12 -0.04 2.03 2.05 1jb3A1 PRO 71 HG3 -0.16 0.08 0.18 -0.04 2.03 2.09 1jb3A1 PRO 71 HD2 0.01 0.02 0.22 -0.04 3.68 3.88 1jb3A1 PRO 71 HD3 -0.02 0.35 0.25 -0.04 3.65 4.19 1jb3A1 LEU 72 H -0.01 0.09 -0.42 -0.55 8.37 7.48 1jb3A1 LEU 72 HA -0.01 0.13 0.57 -0.75 4.35 4.28 1jb3A1 LEU 72 HB2 -0.01 0.00 0.01 -0.04 1.64 1.60 1jb3A1 LEU 72 HB3 -0.01 0.01 0.09 -0.04 1.64 1.68 1jb3A1 LEU 72 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 1jb3A1 LEU 72 HD13 0.00 0.01 -0.16 -0.04 0.93 0.75 1jb3A1 LEU 72 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1jb3A1 ILE 73 H -0.02 0.68 -0.45 -0.55 8.25 7.92 1jb3A1 ILE 73 HA -0.03 0.07 0.84 -0.75 4.18 4.30 1jb3A1 ILE 73 HB -0.03 0.11 -0.08 -0.04 1.89 1.85 1jb3A1 ILE 73 HG12 -0.04 0.06 -0.30 -0.04 1.49 1.16 1jb3A1 ILE 73 HG13 -0.04 -0.09 -0.45 -0.04 1.21 0.59 1jb3A1 ILE 73 HG23 -0.05 -0.06 -0.55 -0.04 0.93 0.23 1jb3A1 ILE 73 HD13 -0.07 0.04 -0.37 -0.04 0.88 0.44 1jb3A1 CYS 74 H -0.03 0.11 0.02 -0.55 8.50 8.05 1jb3A1 CYS 74 HA -0.01 0.11 0.32 -0.75 4.58 4.24 1jb3A1 CYS 74 HB2 -0.04 -0.16 0.20 -0.04 2.97 2.94 1jb3A1 CYS 74 HB3 -0.02 0.02 0.04 -0.04 2.97 2.97 1jb3A1 ASP 75 H -0.03 0.06 0.02 -0.55 8.40 7.91 1jb3A1 ASP 75 HA 0.01 0.11 0.67 -0.75 4.63 4.67 1jb3A1 ASP 75 HB2 -0.02 -0.00 0.15 -0.04 2.71 2.79 1jb3A1 ASP 75 HB3 -0.02 -0.08 0.32 -0.04 2.70 2.88 1jb3A1 ASN 76 H 0.04 0.31 0.10 -0.55 8.53 8.45 1jb3A1 ASN 76 HA 0.06 0.18 0.85 -0.75 4.76 5.10 1jb3A1 ASN 76 HB2 0.02 -0.28 0.17 -0.04 2.88 2.75 1jb3A1 ASN 76 HB3 -0.00 0.08 -0.26 -0.04 2.79 2.57 1jb3A1 ASN 76 HD21 0.02 -0.05 -0.23 -0.04 7.03 6.73 1jb3A1 ASN 76 HD22 0.00 0.43 -0.41 -0.04 7.74 7.72 1jb3A1 GLN 77 H 0.11 0.12 0.02 -0.55 8.47 8.18 1jb3A1 GLN 77 HA 0.28 0.20 1.02 -0.75 4.36 5.10 1jb3A1 GLN 77 HB2 0.09 -0.02 0.01 -0.04 2.15 2.18 1jb3A1 GLN 77 HB3 0.14 0.05 -0.00 -0.04 2.02 2.17 1jb3A1 GLN 77 HG2 0.11 -0.11 -0.15 -0.04 2.40 2.20 1jb3A1 GLN 77 HG3 0.08 0.03 -0.03 -0.04 2.39 2.44 1jb3A1 GLN 77 HE21 0.18 0.05 -0.02 -0.04 6.97 7.14 1jb3A1 GLN 77 HE22 0.09 0.04 -0.05 -0.04 7.69 7.74 1jb3A1 VAL 78 H 0.17 0.29 0.15 -0.55 8.24 8.30 1jb3A1 VAL 78 HA 0.05 0.16 0.75 -0.75 4.13 4.33 1jb3A1 VAL 78 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 1jb3A1 VAL 78 HG13 0.20 -0.00 -0.34 -0.04 0.97 0.79 1jb3A1 VAL 78 HG23 -0.51 -0.01 -0.21 -0.04 0.95 0.19 1jb3A1 SER 79 H 0.01 0.21 0.15 -0.55 8.46 8.28 1jb3A1 SER 79 HA -0.02 0.17 0.76 -0.75 4.49 4.65 1jb3A1 SER 79 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 1jb3A1 SER 79 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 1jb3A1 THR 80 H -0.02 0.13 0.09 -0.55 8.28 7.94 1jb3A1 THR 80 HA -0.00 0.04 0.27 -0.75 4.39 3.94 1jb3A1 THR 80 HB -0.01 -0.01 0.11 -0.04 4.32 4.36 1jb3A1 THR 80 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.12 1jb3A1 GLY 81 H 0.01 0.74 0.30 -0.55 8.43 8.94 1jb3A1 GLY 81 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 1jb3A1 GLY 81 HA3 0.00 0.11 0.68 -0.51 4.01 4.29 1jb3A1 ASP 82 H 0.02 0.39 -0.19 -0.55 8.40 8.07 1jb3A1 ASP 82 HA 0.02 0.05 0.45 -0.75 4.63 4.39 1jb3A1 ASP 82 HB2 0.05 0.04 0.16 -0.04 2.71 2.91 1jb3A1 ASP 82 HB3 0.04 0.04 -0.05 -0.04 2.70 2.69 1jb3A1 THR 83 H 0.01 0.18 0.28 -0.55 8.28 8.20 1jb3A1 THR 83 HA 0.11 0.36 1.19 -0.75 4.39 5.29 1jb3A1 THR 83 HB 0.01 0.06 0.02 -0.04 4.32 4.37 1jb3A1 THR 83 HG23 -0.02 -0.04 0.13 -0.04 1.22 1.25 1jb3A1 ARG 84 H 0.12 0.52 0.35 -0.55 8.46 8.90 1jb3A1 ARG 84 HA -0.11 0.18 0.84 -0.75 4.34 4.50 1jb3A1 ARG 84 HB2 -1.33 -0.04 -0.20 -0.04 1.90 0.28 1jb3A1 ARG 84 HB3 -0.49 0.02 0.08 -0.04 1.80 1.37 1jb3A1 ARG 84 HG2 -0.09 -0.15 -0.86 -0.04 1.67 0.53 1jb3A1 ARG 84 HG3 -0.21 -0.01 -0.24 -0.04 1.67 1.18 1jb3A1 ARG 84 HD2 -0.13 -0.06 -0.25 -0.04 3.22 2.74 1jb3A1 ARG 84 HD3 -0.08 0.11 -0.01 -0.04 3.22 3.20 1jb3A1 ILE 85 H -0.13 0.61 0.32 -0.55 8.25 8.50 1jb3A1 ILE 85 HA 0.07 0.19 0.87 -0.75 4.18 4.55 1jb3A1 ILE 85 HB 0.12 -0.07 0.13 -0.04 1.89 2.04 1jb3A1 ILE 85 HG12 0.07 -0.01 -0.11 -0.04 1.49 1.41 1jb3A1 ILE 85 HG13 0.04 0.01 -0.28 -0.04 1.21 0.94 1jb3A1 ILE 85 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 1jb3A1 ILE 85 HD13 0.09 -0.03 -0.15 -0.04 0.88 0.75 1jb3A1 PHE 86 H 0.29 0.85 0.29 -0.55 8.34 9.22 1jb3A1 PHE 86 HA 0.14 0.17 0.93 -0.75 4.62 5.11 1jb3A1 PHE 86 HB2 0.01 -0.06 -0.03 -0.04 3.15 3.03 1jb3A1 PHE 86 HB3 0.02 0.05 -0.20 -0.04 3.06 2.89 1jb3A1 PHE 86 HD2 0.06 0.10 -0.20 -0.04 7.28 7.19 1jb3A1 PHE 86 HE2 0.28 0.03 -0.17 -0.04 7.38 7.47 1jb3A1 PHE 86 HZ 0.11 -0.01 -0.27 -0.04 7.32 7.11 1jb3A1 PHE 87 H 0.40 0.27 0.08 -0.55 8.34 8.54 1jb3A1 PHE 87 HA 0.06 0.19 0.82 -0.75 4.62 4.94 1jb3A1 PHE 87 HB2 0.00 -0.02 0.13 -0.04 3.15 3.21 1jb3A1 PHE 87 HB3 0.01 0.11 -0.03 -0.04 3.06 3.10 1jb3A1 PHE 87 HD2 0.01 0.13 -0.23 -0.04 7.28 7.14 1jb3A1 PHE 87 HE2 0.01 -0.03 -0.17 -0.04 7.38 7.15 1jb3A1 PHE 87 HZ 0.02 -0.07 -0.09 -0.04 7.32 7.14 1jb3A1 VAL 88 H 0.05 0.82 0.30 -0.55 8.24 8.87 1jb3A1 VAL 88 HA 0.05 0.30 0.98 -0.75 4.13 4.70 1jb3A1 VAL 88 HB 0.01 -0.09 -0.22 -0.04 2.12 1.77 1jb3A1 VAL 88 HG13 0.04 -0.04 -0.69 -0.04 0.97 0.23 1jb3A1 VAL 88 HG23 0.03 -0.00 -0.31 -0.04 0.95 0.63 1jb3A1 ASN 89 H 0.01 0.48 0.26 -0.55 8.53 8.73 1jb3A1 ASN 89 HA 0.03 0.06 0.75 -0.75 4.76 4.85 1jb3A1 ASN 89 HB2 0.01 0.02 0.04 -0.04 2.88 2.91 1jb3A1 ASN 89 HB3 0.02 0.10 0.04 -0.04 2.79 2.91 1jb3A1 ASN 89 HD21 0.04 0.62 0.20 -0.04 7.03 7.85 1jb3A1 ASN 89 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 1jb3A1 PRO 90 HA 0.06 0.13 0.52 -0.51 4.44 4.64 1jb3A1 PRO 90 HB2 0.07 0.00 -0.03 -0.04 2.28 2.28 1jb3A1 PRO 90 HB3 0.10 0.09 -0.00 -0.04 2.02 2.16 1jb3A1 PRO 90 HG2 0.05 0.04 -0.03 -0.04 2.03 2.04 1jb3A1 PRO 90 HG3 0.05 0.02 -0.08 -0.04 2.03 1.97 1jb3A1 PRO 90 HD2 0.03 0.11 0.16 -0.04 3.68 3.94 1jb3A1 PRO 90 HD3 0.04 0.08 0.10 -0.04 3.65 3.82 1jb3A1 ALA 91 H 0.11 0.61 0.32 -0.55 8.40 8.89 1jb3A1 ALA 91 HA -0.01 0.06 0.44 -0.75 4.34 4.08 1jb3A1 ALA 91 HB3 0.18 -0.04 0.03 -0.04 1.41 1.55 1jb3A1 PRO 92 HA -0.15 0.10 0.44 -0.51 4.44 4.31 1jb3A1 PRO 92 HB2 -0.54 -0.12 0.01 -0.04 2.28 1.59 1jb3A1 PRO 92 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 1jb3A1 PRO 92 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 1jb3A1 PRO 92 HG3 -0.02 0.13 0.07 -0.04 2.03 2.17 1jb3A1 PRO 92 HD2 -0.31 0.02 0.16 -0.04 3.68 3.51 1jb3A1 PRO 92 HD3 -0.08 0.28 0.24 -0.04 3.65 4.05 1jb3A1 GLN 93 H -0.45 0.17 0.15 -0.55 8.47 7.80 1jb3A1 GLN 93 HA -2.08 0.11 0.36 -0.75 4.36 2.00 1jb3A1 GLN 93 HB2 -0.42 -0.00 0.10 -0.04 2.15 1.78 1jb3A1 GLN 93 HB3 -0.62 0.03 0.06 -0.04 2.02 1.45 1jb3A1 GLN 93 HG2 -2.29 0.04 0.05 -0.04 2.40 0.16 1jb3A1 GLN 93 HG3 -0.71 0.01 0.10 -0.04 2.39 1.75 1jb3A1 GLN 93 HE21 -0.19 0.00 0.02 -0.04 6.97 6.76 1jb3A1 GLN 93 HE22 -0.36 0.03 0.03 -0.04 7.69 7.35 1jb3A1 TYR 94 H -0.08 0.08 -0.29 -0.55 8.29 7.45 1jb3A1 TYR 94 HA -0.04 0.12 0.41 -0.75 4.56 4.29 1jb3A1 TYR 94 HB2 -0.01 0.03 0.10 -0.04 3.06 3.14 1jb3A1 TYR 94 HB3 -0.06 -0.04 0.07 -0.04 2.98 2.91 1jb3A1 TYR 94 HD2 -0.03 -0.03 -0.13 -0.04 7.15 6.93 1jb3A1 TYR 94 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.72 1jb3A1 MET 95 H -0.35 0.43 -0.65 -0.55 8.47 7.35 1jb3A1 MET 95 HA 0.03 0.15 0.67 -0.75 4.52 4.61 1jb3A1 MET 95 HB2 -0.09 0.26 -0.07 -0.04 2.15 2.21 1jb3A1 MET 95 HB3 0.11 -0.12 0.03 -0.04 2.03 2.01 1jb3A1 MET 95 HG2 -0.31 0.01 -0.07 -0.04 2.63 2.22 1jb3A1 MET 95 HG3 -1.15 -0.06 -0.13 -0.04 2.56 1.19 1jb3A1 MET 95 HE3 -0.17 0.01 -0.04 -0.04 2.10 1.86 1jb3A1 TRP 96 H 0.21 0.59 -0.33 -0.55 7.97 7.90 1jb3A1 TRP 96 HA 0.00 -0.12 0.49 -0.75 4.62 4.24 1jb3A1 TRP 96 HB2 0.01 0.22 0.12 -0.04 3.23 3.54 1jb3A1 TRP 96 HB3 0.00 -0.03 0.05 -0.04 3.23 3.21 1jb3A1 TRP 96 HD1 -0.03 -0.11 -0.67 -0.04 7.22 6.38 1jb3A1 TRP 96 HE1 -0.03 0.29 -0.22 -0.04 10.20 10.20 1jb3A1 TRP 96 HE3 0.01 0.01 0.01 -0.04 7.59 7.58 1jb3A1 TRP 96 HZ2 -0.00 0.09 0.03 -0.04 7.44 7.52 1jb3A1 TRP 96 HZ3 0.01 0.01 0.02 -0.04 7.13 7.12 1jb3A1 TRP 96 HH2 0.00 0.05 0.03 -0.04 7.19 7.23 1jb3A1 PRO 97 HA 0.05 0.02 0.37 -0.51 4.44 4.37 1jb3A1 PRO 97 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 1jb3A1 PRO 97 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1jb3A1 PRO 97 HG2 0.03 0.02 0.03 -0.04 2.03 2.06 1jb3A1 PRO 97 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 1jb3A1 PRO 97 HD2 0.10 0.13 0.34 -0.04 3.68 4.21 1jb3A1 PRO 97 HD3 0.12 0.10 0.15 -0.04 3.65 3.98 1jb3A1 ALA 98 H 0.04 0.21 -0.10 -0.55 8.40 8.01 1jb3A1 ALA 98 HA -0.13 0.03 0.35 -0.75 4.34 3.83 1jb3A1 ALA 98 HB3 -0.13 0.03 0.05 -0.04 1.41 1.32 1jb3A1 HIS 99 H 0.06 0.55 -0.11 -0.55 8.41 8.36 1jb3A1 HIS 99 HA -0.04 0.23 0.87 -0.75 4.63 4.94 1jb3A1 HIS 99 HB2 0.06 0.06 -0.06 -0.04 3.26 3.28 1jb3A1 HIS 99 HB3 0.01 -0.08 0.05 -0.04 3.20 3.14 1jb3A1 HIS 99 HD2 0.01 0.12 -0.02 -0.04 6.97 7.03 1jb3A1 HIS 99 HE1 0.07 -0.07 -0.15 -0.04 7.75 7.55 1jb3A1 ARG 100 H -0.29 0.40 -0.32 -0.55 8.46 7.69 1jb3A1 ARG 100 HA -1.65 0.01 0.36 -0.75 4.34 2.31 1jb3A1 ARG 100 HB2 -1.00 -0.10 0.12 -0.04 1.90 0.87 1jb3A1 ARG 100 HB3 -0.51 0.10 0.10 -0.04 1.80 1.45 1jb3A1 ARG 100 HG2 -0.68 0.03 -0.23 -0.04 1.67 0.75 1jb3A1 ARG 100 HG3 -2.04 -0.04 0.06 -0.04 1.67 -0.39 1jb3A1 ARG 100 HD2 -0.63 -0.04 0.03 -0.04 3.22 2.53 1jb3A1 ARG 100 HD3 -0.39 0.00 -0.00 -0.04 3.22 2.80 1jb3A1 ASN 101 H -0.48 0.14 0.22 -0.55 8.53 7.86 1jb3A1 ASN 101 HA -0.10 0.06 0.39 -0.75 4.76 4.36 1jb3A1 ASN 101 HB2 -0.26 -0.07 -0.16 -0.04 2.88 2.35 1jb3A1 ASN 101 HB3 -0.16 0.17 0.14 -0.04 2.79 2.90 1jb3A1 ASN 101 HD21 -0.04 0.33 0.16 -0.04 7.03 7.43 1jb3A1 ASN 101 HD22 -0.07 -0.01 0.09 -0.04 7.74 7.71 1jb3A1 GLU 102 H -0.02 0.34 -0.14 -0.55 8.60 8.23 1jb3A1 GLU 102 HA 0.00 0.25 1.01 -0.75 4.29 4.80 1jb3A1 GLU 102 HB2 0.09 0.11 -0.02 -0.04 2.09 2.23 1jb3A1 GLU 102 HB3 0.06 -0.08 -0.10 -0.04 1.99 1.83 1jb3A1 GLU 102 HG2 0.02 -0.04 -0.19 -0.04 2.34 2.09 1jb3A1 GLU 102 HG3 -0.02 0.18 -0.40 -0.04 2.34 2.06 1jb3A1 LEU 103 H 0.00 0.62 0.37 -0.55 8.37 8.82 1jb3A1 LEU 103 HA 0.02 0.12 0.60 -0.75 4.35 4.33 1jb3A1 LEU 103 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 1jb3A1 LEU 103 HB3 -0.00 -0.02 -0.19 -0.04 1.64 1.39 1jb3A1 LEU 103 HG 0.02 0.03 -0.21 -0.04 1.64 1.43 1jb3A1 LEU 103 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.70 1jb3A1 LEU 103 HD23 0.04 0.01 -0.26 -0.04 0.89 0.63 1jb3A1 MET 104 H -0.02 0.90 0.23 -0.55 8.47 9.03 1jb3A1 MET 104 HA -0.11 0.12 0.92 -0.75 4.52 4.70 1jb3A1 MET 104 HB2 -0.07 0.06 0.02 -0.04 2.15 2.12 1jb3A1 MET 104 HB3 -0.13 0.07 -0.09 -0.04 2.03 1.84 1jb3A1 MET 104 HG2 -0.04 0.02 -0.17 -0.04 2.63 2.39 1jb3A1 MET 104 HG3 -0.15 -0.00 -0.07 -0.04 2.56 2.30 1jb3A1 MET 104 HE3 -0.52 0.01 -0.16 -0.04 2.10 1.39 1jb3A1 LEU 105 H -0.20 0.64 0.29 -0.55 8.37 8.55 1jb3A1 LEU 105 HA -0.06 0.07 0.44 -0.75 4.35 4.04 1jb3A1 LEU 105 HB2 -0.45 0.04 0.05 -0.04 1.64 1.24 1jb3A1 LEU 105 HB3 -0.22 0.01 0.02 -0.04 1.64 1.41 1jb3A1 LEU 105 HG -0.10 0.09 -0.09 -0.04 1.64 1.50 1jb3A1 LEU 105 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.77 1jb3A1 LEU 105 HD23 -0.32 -0.01 -0.14 -0.04 0.89 0.38 1jb3A1 ASN 106 H 0.03 0.63 0.44 -0.55 8.53 9.10 1jb3A1 ASN 106 HA -0.02 0.16 0.86 -0.75 4.76 5.01 1jb3A1 ASN 106 HB2 0.03 -0.02 -0.08 -0.04 2.88 2.78 1jb3A1 ASN 106 HB3 0.09 -0.03 -0.14 -0.04 2.79 2.67 1jb3A1 ASN 106 HD21 0.01 -0.06 0.02 -0.04 7.03 6.97 1jb3A1 ASN 106 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1jb3A1 SER 107 H 0.02 0.22 0.21 -0.55 8.46 8.36 1jb3A1 SER 107 HA -0.07 0.14 0.52 -0.75 4.49 4.33 1jb3A1 SER 107 HB2 -0.18 -0.14 0.14 -0.04 3.95 3.74 1jb3A1 SER 107 HB3 -0.09 0.15 -0.20 -0.04 3.93 3.75 1jb3A1 SER 108 H -0.13 0.07 0.11 -0.55 8.46 7.97 1jb3A1 SER 108 HA -0.06 0.16 0.32 -0.75 4.49 4.16 1jb3A1 SER 108 HB2 -0.13 -0.01 0.12 -0.04 3.95 3.89 1jb3A1 SER 108 HB3 -0.08 0.16 0.08 -0.04 3.93 4.06 1jb3A1 LEU 109 H -0.03 0.56 0.33 -0.55 8.37 8.69 1jb3A1 LEU 109 HA -0.06 0.14 0.64 -0.75 4.35 4.32 1jb3A1 LEU 109 HB2 -0.03 -0.07 0.04 -0.04 1.64 1.54 1jb3A1 LEU 109 HB3 -0.15 -0.04 0.00 -0.04 1.64 1.41 1jb3A1 LEU 109 HG 0.02 0.15 0.10 -0.04 1.64 1.86 1jb3A1 LEU 109 HD13 0.21 -0.05 -0.31 -0.04 0.93 0.74 1jb3A1 LEU 109 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 1jb3A1 MET 110 H -0.06 0.43 0.37 -0.55 8.47 8.66 1jb3A1 MET 110 HA -0.02 0.16 0.96 -0.75 4.52 4.87 1jb3A1 MET 110 HB2 0.13 -0.02 0.13 -0.04 2.15 2.35 1jb3A1 MET 110 HB3 0.06 -0.01 0.06 -0.04 2.03 2.10 1jb3A1 MET 110 HG2 -0.02 -0.01 -0.05 -0.04 2.63 2.51 1jb3A1 MET 110 HG3 -0.00 0.18 -0.23 -0.04 2.56 2.47 1jb3A1 MET 110 HE3 0.06 -0.02 0.02 -0.04 2.10 2.12 1jb3A1 ARG 111 H -0.01 0.10 0.16 -0.55 8.46 8.16 1jb3A1 ARG 111 HA -0.03 0.23 0.59 -0.75 4.34 4.37 1jb3A1 ARG 111 HB2 -0.00 -0.07 -0.00 -0.04 1.90 1.78 1jb3A1 ARG 111 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 1jb3A1 ARG 111 HG2 -0.01 -0.04 0.08 -0.04 1.67 1.66 1jb3A1 ARG 111 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 1jb3A1 ARG 111 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1jb3A1 ARG 111 HD3 -0.02 0.08 0.01 -0.04 3.22 3.25 1jb3A1 ILE 112 H -0.01 0.24 0.11 -0.55 8.25 8.04 1jb3A1 ILE 112 HA 0.02 0.10 0.62 -0.75 4.18 4.17 1jb3A1 ILE 112 HB -0.03 0.02 0.17 -0.04 1.89 2.00 1jb3A1 ILE 112 HG12 -0.00 0.07 -0.29 -0.04 1.49 1.23 1jb3A1 ILE 112 HG13 0.00 0.02 -0.09 -0.04 1.21 1.10 1jb3A1 ILE 112 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.71 1jb3A1 ILE 112 HD13 0.07 0.05 -0.29 -0.04 0.88 0.67 1jb3A1 THR 113 H 0.03 0.33 0.23 -0.55 8.28 8.31 1jb3A1 THR 113 HA -0.00 0.24 0.71 -0.75 4.39 4.58 1jb3A1 THR 113 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 1jb3A1 THR 113 HG23 0.00 0.04 -0.24 -0.04 1.22 0.98 1jb3A1 LEU 114 H 0.01 0.26 0.14 -0.55 8.37 8.23 1jb3A1 LEU 114 HA 0.05 0.11 0.43 -0.75 4.35 4.18 1jb3A1 LEU 114 HB2 0.02 -0.00 0.12 -0.04 1.64 1.74 1jb3A1 LEU 114 HB3 0.03 0.06 0.03 -0.04 1.64 1.72 1jb3A1 LEU 114 HG 0.01 0.01 0.07 -0.04 1.64 1.69 1jb3A1 LEU 114 HD13 0.02 0.03 0.02 -0.04 0.93 0.95 1jb3A1 LEU 114 HD23 0.04 0.00 -0.02 -0.04 0.89 0.88 1jb3A1 ARG 115 H 0.03 0.08 -0.18 -0.55 8.46 7.83 1jb3A1 ARG 115 HA 0.04 0.12 0.40 -0.75 4.34 4.14 1jb3A1 ARG 115 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1jb3A1 ARG 115 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 1jb3A1 ARG 115 HG2 0.03 0.01 -0.12 -0.04 1.67 1.54 1jb3A1 ARG 115 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 1jb3A1 ARG 115 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 1jb3A1 ARG 115 HD3 0.01 0.01 -0.03 -0.04 3.22 3.18 1jb3A1 ASN 116 H 0.04 0.06 -0.18 -0.55 8.53 7.90 1jb3A1 ASN 116 HA 0.06 0.06 0.44 -0.75 4.76 4.56 1jb3A1 ASN 116 HB2 0.05 -0.03 0.20 -0.04 2.88 3.05 1jb3A1 ASN 116 HB3 0.07 0.05 0.02 -0.04 2.79 2.89 1jb3A1 ASN 116 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1jb3A1 ASN 116 HD22 0.02 0.40 0.07 -0.04 7.74 8.19 1jb3A1 LEU 117 H 0.06 0.56 -0.09 -0.55 8.37 8.36 1jb3A1 LEU 117 HA 0.08 0.03 0.38 -0.75 4.35 4.08 1jb3A1 LEU 117 HB2 0.08 0.03 0.18 -0.04 1.64 1.89 1jb3A1 LEU 117 HB3 0.10 0.01 -0.01 -0.04 1.64 1.70 1jb3A1 LEU 117 HG 0.08 0.01 0.03 -0.04 1.64 1.72 1jb3A1 LEU 117 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.84 1jb3A1 LEU 117 HD23 0.16 0.00 -0.05 -0.04 0.89 0.96 1jb3A1 GLU 118 H 0.06 0.75 -0.03 -0.55 8.60 8.84 1jb3A1 GLU 118 HA 0.05 0.02 0.39 -0.75 4.29 4.00 1jb3A1 GLU 118 HB2 0.07 0.05 0.16 -0.04 2.09 2.33 1jb3A1 GLU 118 HB3 0.09 -0.03 0.02 -0.04 1.99 2.03 1jb3A1 GLU 118 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 1jb3A1 GLU 118 HG3 0.05 0.15 0.13 -0.04 2.34 2.63 1jb3A1 GLU 119 H 0.08 0.62 -0.12 -0.55 8.60 8.62 1jb3A1 GLU 119 HA 0.12 0.02 0.44 -0.75 4.29 4.11 1jb3A1 GLU 119 HB2 0.07 0.04 0.18 -0.04 2.09 2.34 1jb3A1 GLU 119 HB3 0.06 -0.06 0.02 -0.04 1.99 1.97 1jb3A1 GLU 119 HG2 0.05 -0.04 0.03 -0.04 2.34 2.34 1jb3A1 GLU 119 HG3 0.05 0.25 0.12 -0.04 2.34 2.72 1jb3A1 VAL 120 H 0.10 0.76 -0.02 -0.55 8.24 8.52 1jb3A1 VAL 120 HA 0.14 -0.00 0.43 -0.75 4.13 3.94 1jb3A1 VAL 120 HB 0.07 0.08 0.14 -0.04 2.12 2.37 1jb3A1 VAL 120 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 1jb3A1 VAL 120 HG23 0.23 0.01 0.02 -0.04 0.95 1.17 1jb3A1 GLU 121 H 0.07 0.65 -0.08 -0.55 8.60 8.68 1jb3A1 GLU 121 HA 0.03 0.03 0.40 -0.75 4.29 3.99 1jb3A1 GLU 121 HB2 0.03 0.12 0.18 -0.04 2.09 2.38 1jb3A1 GLU 121 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 1jb3A1 GLU 121 HG2 0.00 0.00 0.08 -0.04 2.34 2.39 1jb3A1 GLU 121 HG3 0.03 0.05 0.08 -0.04 2.34 2.46 1jb3A1 HIS 122 H 0.15 0.52 -0.27 -0.55 8.41 8.27 1jb3A1 HIS 122 HA 0.03 0.01 0.48 -0.75 4.63 4.39 1jb3A1 HIS 122 HB2 0.03 0.20 0.21 -0.04 3.26 3.67 1jb3A1 HIS 122 HB3 0.03 -0.01 0.03 -0.04 3.20 3.22 1jb3A1 HIS 122 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.91 1jb3A1 HIS 122 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 1jb3A1 CYS 123 H 0.14 0.51 -0.08 -0.55 8.50 8.53 1jb3A1 CYS 123 HA 0.10 -0.00 0.44 -0.75 4.58 4.37 1jb3A1 CYS 123 HB2 0.11 0.14 0.15 -0.04 2.97 3.33 1jb3A1 CYS 123 HB3 0.08 -0.01 -0.03 -0.04 2.97 2.97 1jb3A1 VAL 124 H 0.09 0.57 -0.11 -0.55 8.24 8.24 1jb3A1 VAL 124 HA 0.11 0.06 0.40 -0.75 4.13 3.95 1jb3A1 VAL 124 HB 0.03 0.07 0.16 -0.04 2.12 2.34 1jb3A1 VAL 124 HG13 0.03 0.04 -0.01 -0.04 0.97 0.99 1jb3A1 VAL 124 HG23 0.03 0.07 -0.05 -0.04 0.95 0.96 1jb3A1 GLU 125 H 0.05 0.59 -0.13 -0.55 8.60 8.57 1jb3A1 GLU 125 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 1jb3A1 GLU 125 HB2 -0.03 0.01 0.15 -0.04 2.09 2.18 1jb3A1 GLU 125 HB3 -0.00 0.08 0.22 -0.04 1.99 2.25 1jb3A1 GLU 125 HG2 -0.06 -0.04 -0.01 -0.04 2.34 2.19 1jb3A1 GLU 125 HG3 0.01 0.03 -0.22 -0.04 2.34 2.12 1jb3A1 GLU 126 H 0.12 0.71 -0.01 -0.55 8.60 8.87 1jb3A1 GLU 126 HA 0.09 -0.01 0.40 -0.75 4.29 4.02 1jb3A1 GLU 126 HB2 0.12 0.13 0.26 -0.04 2.09 2.56 1jb3A1 GLU 126 HB3 0.09 0.00 0.00 -0.04 1.99 2.05 1jb3A1 GLU 126 HG2 0.14 -0.03 0.07 -0.04 2.34 2.48 1jb3A1 GLU 126 HG3 0.08 -0.07 0.01 -0.04 2.34 2.32 1jb3A1 HIS 127 H 0.17 0.55 -0.17 -0.55 8.41 8.42 1jb3A1 HIS 127 HA 0.02 0.01 0.33 -0.75 4.63 4.24 1jb3A1 HIS 127 HB2 0.03 -0.04 0.09 -0.04 3.26 3.30 1jb3A1 HIS 127 HB3 0.03 0.10 0.10 -0.04 3.20 3.39 1jb3A1 HIS 127 HD2 0.03 0.03 -0.07 -0.04 6.97 6.91 1jb3A1 HIS 127 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.67 1jb3A1 ARG 128 H 0.03 0.44 -0.28 -0.55 8.46 8.10 1jb3A1 ARG 128 HA -0.16 -0.04 0.43 -0.75 4.34 3.81 1jb3A1 ARG 128 HB2 -0.02 0.09 0.16 -0.04 1.90 2.08 1jb3A1 ARG 128 HB3 -0.01 0.10 0.17 -0.04 1.80 2.02 1jb3A1 ARG 128 HG2 -0.04 -0.08 -0.01 -0.04 1.67 1.49 1jb3A1 ARG 128 HG3 -0.05 -0.05 0.09 -0.04 1.67 1.61 1jb3A1 ARG 128 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.09 1jb3A1 ARG 128 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1jb3A1 LYS 129 H 0.01 0.60 -0.23 -0.55 8.42 8.24 1jb3A1 LYS 129 HA -0.01 -0.20 0.45 -0.75 4.32 3.81 1jb3A1 LYS 129 HB2 0.03 0.24 0.28 -0.04 1.87 2.38 1jb3A1 LYS 129 HB3 0.01 0.11 0.08 -0.04 1.79 1.95 1jb3A1 LYS 129 HG2 0.01 -0.13 0.03 -0.04 1.46 1.32 1jb3A1 LYS 129 HG3 0.01 0.29 0.08 -0.04 1.46 1.80 1jb3A1 LYS 129 HD2 0.03 -0.11 -0.07 -0.04 1.69 1.49 1jb3A1 LYS 129 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.65 1jb3A1 LYS 129 HE2 0.03 -0.10 -0.00 -0.04 2.99 2.88 1jb3A1 LYS 129 HE3 0.02 0.16 0.01 -0.04 2.99 3.15 1jb3A1 LEU 130 H -0.03 0.13 0.42 -0.55 8.37 8.34 1jb3A1 LEU 130 HA -0.00 0.22 0.81 -0.75 4.35 4.62 1jb3A1 LEU 130 HB2 -0.04 -0.12 0.19 -0.04 1.64 1.63 1jb3A1 LEU 130 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1jb3A1 LEU 130 HG -0.11 0.26 -0.09 -0.04 1.64 1.66 1jb3A1 LEU 130 HD13 -0.09 -0.04 0.04 -0.04 0.93 0.79 1jb3A1 LEU 130 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 1jb3A1 LEU 131 H -0.02 0.07 0.22 -0.55 8.37 8.09 1jb3A1 LEU 131 HA -0.01 0.12 0.51 -0.75 4.35 4.22 1jb3A1 LEU 131 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 1jb3A1 LEU 131 HB3 -0.01 0.02 0.06 -0.04 1.64 1.66 1jb3A1 LEU 131 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1jb3A1 LEU 131 HD13 -0.02 -0.02 0.14 -0.04 0.93 0.98 1jb3A1 LEU 131 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 1jb3A1 ALA 132 H -0.01 0.02 -0.14 -0.55 8.40 7.73 1jb3A1 ALA 132 HA 0.00 0.19 0.44 -0.75 4.34 4.22 1jb3A1 ALA 132 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39