============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 6 1.000 5.604 1.585 5.829 -99.200 -91.000 PHE 33 1.000 6.659 30.116 8.818 -99.200 -91.000 TYR 35 0.840 6.987 40.226 8.747 -99.200 -91.000 PHE 40 1.000 4.113 30.613 13.557 -99.200 -91.000 PHE 44 1.000 5.993 39.293 18.130 -99.200 -91.000 PHE 45 1.000 -2.370 36.796 18.734 -99.200 -91.000 TYR 46 0.840 -2.891 36.446 24.188 -99.200 -91.000 HIS 48 0.900 5.068 44.008 20.500 -99.200 -91.000 PHE 52 1.000 0.017 35.717 14.196 -99.200 -91.000 TYR 53 0.840 -4.023 38.924 13.194 -99.200 -91.000 PHE 55 1.000 4.804 34.963 10.304 -99.200 -91.000 PHE 61 1.000 -3.802 36.006 6.792 -99.200 -91.000 HIS 72 0.900 0.117 16.631 2.773 -99.200 -91.000 HIS 96 0.900 -1.779 15.026 7.314 -99.200 -91.000 TYR 114 0.840 -7.521 33.797 12.178 -99.200 -91.000 TYR 115 0.840 -10.187 31.346 19.936 -99.200 -91.000 TYR 123 0.840 -15.447 37.260 13.917 -99.200 -91.000 PHE 153 1.000 -0.140 32.325 18.348 -99.200 -91.000 PHE 154 1.000 6.622 26.616 19.177 -99.200 -91.000 TYR 186 0.840 10.076 17.111 24.033 -99.200 -91.000 PHE 212 1.000 12.016 10.998 21.319 -99.200 -91.000 TYR 220 0.840 11.830 2.926 5.427 -99.200 -91.000 PHE 227 1.000 7.800 5.591 3.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jr3A1 MET 1 HA 0.07 -0.02 0.12 -0.75 4.52 3.94 3jr3A1 MET 1 HB2 0.38 0.01 -0.11 -0.04 2.15 2.39 3jr3A1 MET 1 HB3 0.15 -0.10 0.10 -0.04 2.03 2.14 3jr3A1 MET 1 HG2 0.09 0.02 0.02 -0.04 2.63 2.71 3jr3A1 MET 1 HG3 0.17 -0.04 -0.05 -0.04 2.56 2.59 3jr3A1 MET 1 HE3 -0.00 0.01 0.05 -0.04 2.10 2.12 3jr3A1 LYS 2 H 0.11 0.09 0.08 -0.55 8.42 8.14 3jr3A1 LYS 2 HA 0.07 0.07 0.58 -0.75 4.32 4.29 3jr3A1 LYS 2 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 3jr3A1 LYS 2 HB3 0.09 0.00 0.15 -0.04 1.79 1.99 3jr3A1 LYS 2 HG2 0.06 0.01 -0.01 -0.04 1.46 1.47 3jr3A1 LYS 2 HG3 0.07 -0.17 -0.01 -0.04 1.46 1.30 3jr3A1 LYS 2 HD2 0.04 0.04 0.04 -0.04 1.69 1.77 3jr3A1 LYS 2 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 3jr3A1 LYS 2 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 3jr3A1 LYS 2 HE3 0.02 0.05 0.02 -0.04 2.99 3.03 3jr3A1 MET 3 H 0.07 0.18 0.21 -0.55 8.47 8.38 3jr3A1 MET 3 HA 0.18 0.16 0.48 -0.75 4.52 4.59 3jr3A1 MET 3 HB2 0.02 0.05 0.04 -0.04 2.15 2.21 3jr3A1 MET 3 HB3 0.03 -0.02 -0.01 -0.04 2.03 1.98 3jr3A1 MET 3 HG2 -0.02 0.25 -0.11 -0.04 2.63 2.71 3jr3A1 MET 3 HG3 -0.11 0.12 -0.23 -0.04 2.56 2.30 3jr3A1 MET 3 HE3 -0.05 0.02 -0.26 -0.04 2.10 1.77 3jr3A1 LYS 4 H 0.09 0.08 -0.02 -0.55 8.42 8.02 3jr3A1 LYS 4 HA 0.06 0.13 0.26 -0.75 4.32 4.01 3jr3A1 LYS 4 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 3jr3A1 LYS 4 HB3 0.06 -0.03 0.07 -0.04 1.79 1.84 3jr3A1 LYS 4 HG2 0.03 0.01 -0.20 -0.04 1.46 1.26 3jr3A1 LYS 4 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 3jr3A1 LYS 4 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 3jr3A1 LYS 4 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 3jr3A1 LYS 4 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3jr3A1 LYS 4 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3jr3A1 GLU 5 H 0.13 0.11 -0.21 -0.55 8.60 8.08 3jr3A1 GLU 5 HA 0.07 0.10 0.32 -0.75 4.29 4.02 3jr3A1 GLU 5 HB2 0.17 0.00 0.01 -0.04 2.09 2.23 3jr3A1 GLU 5 HB3 0.10 0.07 -0.01 -0.04 1.99 2.11 3jr3A1 GLU 5 HG2 0.05 0.06 0.01 -0.04 2.34 2.42 3jr3A1 GLU 5 HG3 0.05 0.04 0.00 -0.04 2.34 2.40 3jr3A1 PHE 6 H 0.35 0.13 -0.29 -0.55 8.34 7.98 3jr3A1 PHE 6 HA 0.13 0.05 0.41 -0.75 4.62 4.46 3jr3A1 PHE 6 HB2 0.25 -0.04 0.02 -0.04 3.15 3.33 3jr3A1 PHE 6 HB3 0.07 0.12 0.09 -0.04 3.06 3.30 3jr3A1 PHE 6 HD2 0.04 0.01 -0.11 -0.04 7.28 7.18 3jr3A1 PHE 6 HE2 0.03 0.01 -0.11 -0.04 7.38 7.26 3jr3A1 PHE 6 HZ 0.12 0.01 -0.11 -0.04 7.32 7.29 3jr3A1 LEU 7 H 0.13 0.57 -0.07 -0.55 8.37 8.45 3jr3A1 LEU 7 HA -0.24 0.03 0.37 -0.75 4.35 3.76 3jr3A1 LEU 7 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 3jr3A1 LEU 7 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 3jr3A1 LEU 7 HG 0.14 0.04 -0.03 -0.04 1.64 1.75 3jr3A1 LEU 7 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.65 3jr3A1 LEU 7 HD23 0.05 0.00 -0.04 -0.04 0.89 0.87 3jr3A1 ASP 8 H -0.01 0.53 -0.17 -0.55 8.40 8.20 3jr3A1 ASP 8 HA -0.04 0.05 0.44 -0.75 4.63 4.33 3jr3A1 ASP 8 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 3jr3A1 ASP 8 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.62 3jr3A1 LEU 9 H -0.07 0.46 -0.12 -0.55 8.37 8.10 3jr3A1 LEU 9 HA -0.05 0.03 0.39 -0.75 4.35 3.97 3jr3A1 LEU 9 HB2 -0.12 0.08 0.14 -0.04 1.64 1.70 3jr3A1 LEU 9 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.47 3jr3A1 LEU 9 HG 0.03 0.20 0.07 -0.04 1.64 1.90 3jr3A1 LEU 9 HD13 0.08 -0.04 -0.08 -0.04 0.93 0.85 3jr3A1 LEU 9 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3jr3A1 LEU 10 H -0.36 0.53 -0.18 -0.55 8.37 7.81 3jr3A1 LEU 10 HA -0.19 0.01 0.37 -0.75 4.35 3.78 3jr3A1 LEU 10 HB2 -0.79 -0.05 0.05 -0.04 1.64 0.80 3jr3A1 LEU 10 HB3 -0.33 0.10 0.11 -0.04 1.64 1.49 3jr3A1 LEU 10 HG -0.11 0.09 -0.12 -0.04 1.64 1.45 3jr3A1 LEU 10 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 3jr3A1 LEU 10 HD23 -0.07 -0.04 -0.08 -0.04 0.89 0.65 3jr3A1 ASN 11 H -0.12 0.49 -0.17 -0.55 8.53 8.19 3jr3A1 ASN 11 HA -0.06 0.08 0.47 -0.75 4.76 4.50 3jr3A1 ASN 11 HB2 -0.05 0.03 0.15 -0.04 2.88 2.96 3jr3A1 ASN 11 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 3jr3A1 ASN 11 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 3jr3A1 ASN 11 HD22 -0.04 -0.08 -0.10 -0.04 7.74 7.49 3jr3A1 GLU 12 H -0.06 0.37 -0.28 -0.55 8.60 8.09 3jr3A1 GLU 12 HA -0.03 0.07 0.53 -0.75 4.29 4.10 3jr3A1 GLU 12 HB2 -0.03 0.06 0.08 -0.04 2.09 2.16 3jr3A1 GLU 12 HB3 -0.02 -0.09 0.08 -0.04 1.99 1.92 3jr3A1 GLU 12 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 3jr3A1 GLU 12 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.25 3jr3A1 SER 13 H -0.05 0.30 -0.38 -0.55 8.46 7.78 3jr3A1 SER 13 HA -0.02 -0.02 0.46 -0.75 4.49 4.15 3jr3A1 SER 13 HB2 -0.04 0.04 -0.03 -0.04 3.95 3.88 3jr3A1 SER 13 HB3 -0.05 0.17 0.05 -0.04 3.93 4.06 3jr3A1 ARG 14 H -0.02 0.09 0.21 -0.55 8.46 8.19 3jr3A1 ARG 14 HA -0.01 0.15 0.54 -0.75 4.34 4.26 3jr3A1 ARG 14 HB2 -0.01 -0.04 0.17 -0.04 1.90 1.98 3jr3A1 ARG 14 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.81 3jr3A1 ARG 14 HG2 -0.01 0.08 0.04 -0.04 1.67 1.73 3jr3A1 ARG 14 HG3 -0.01 0.02 0.14 -0.04 1.67 1.77 3jr3A1 ARG 14 HD2 -0.01 -0.00 0.05 -0.04 3.22 3.22 3jr3A1 ARG 14 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.19 3jr3A1 LEU 15 H -0.01 0.04 -0.00 -0.55 8.37 7.85 3jr3A1 LEU 15 HA -0.01 0.19 0.72 -0.75 4.35 4.50 3jr3A1 LEU 15 HB2 -0.01 0.08 -0.24 -0.04 1.64 1.43 3jr3A1 LEU 15 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.60 3jr3A1 LEU 15 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 3jr3A1 LEU 15 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 3jr3A1 LEU 15 HD23 -0.01 -0.01 -0.36 -0.04 0.89 0.47 3jr3A1 THR 16 H -0.01 0.25 0.07 -0.55 8.28 8.03 3jr3A1 THR 16 HA -0.01 0.31 1.12 -0.75 4.39 5.06 3jr3A1 THR 16 HB -0.01 0.12 0.16 -0.04 4.32 4.55 3jr3A1 THR 16 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 3jr3A1 VAL 17 H -0.01 0.63 0.42 -0.55 8.24 8.73 3jr3A1 VAL 17 HA -0.01 0.10 1.06 -0.75 4.13 4.52 3jr3A1 VAL 17 HB -0.02 0.05 -0.09 -0.04 2.12 2.02 3jr3A1 VAL 17 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3jr3A1 VAL 17 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 3jr3A1 THR 18 H -0.03 0.47 0.38 -0.55 8.28 8.55 3jr3A1 THR 18 HA -0.01 0.27 1.14 -0.75 4.39 5.03 3jr3A1 THR 18 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 3jr3A1 THR 18 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 3jr3A1 LEU 19 H -0.03 0.67 0.40 -0.55 8.37 8.86 3jr3A1 LEU 19 HA -0.05 0.37 1.03 -0.75 4.35 4.95 3jr3A1 LEU 19 HB2 -0.06 0.06 -0.03 -0.04 1.64 1.57 3jr3A1 LEU 19 HB3 -0.05 -0.04 0.12 -0.04 1.64 1.62 3jr3A1 LEU 19 HG -0.05 -0.11 -0.30 -0.04 1.64 1.14 3jr3A1 LEU 19 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.81 3jr3A1 LEU 19 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 3jr3A1 THR 20 H -0.02 0.58 0.44 -0.55 8.28 8.73 3jr3A1 THR 20 HA 0.00 0.30 1.18 -0.75 4.39 5.12 3jr3A1 THR 20 HB 0.13 0.03 0.15 -0.04 4.32 4.59 3jr3A1 THR 20 HG23 0.06 0.02 -0.13 -0.04 1.22 1.12 3jr3A1 GLY 21 H 0.01 0.47 0.12 -0.55 8.43 8.48 3jr3A1 GLY 21 HA2 0.01 0.10 0.79 -0.51 4.01 4.40 3jr3A1 GLY 21 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 3jr3A1 ALA 22 H 0.00 0.14 0.27 -0.55 8.40 8.27 3jr3A1 ALA 22 HA -0.00 0.05 0.26 -0.75 4.34 3.90 3jr3A1 ALA 22 HB3 -0.01 0.04 0.16 -0.04 1.41 1.57 3jr3A1 GLY 23 H -0.01 0.64 -0.05 -0.55 8.43 8.47 3jr3A1 GLY 23 HA2 -0.02 0.08 0.44 -0.51 4.01 3.99 3jr3A1 GLY 23 HA3 -0.03 -0.03 0.38 -0.51 4.01 3.83 3jr3A1 ILE 24 H -0.03 0.49 -0.21 -0.55 8.25 7.95 3jr3A1 ILE 24 HA -0.10 0.05 -0.05 -0.75 4.18 3.32 3jr3A1 ILE 24 HB -0.06 0.04 -0.27 -0.04 1.89 1.56 3jr3A1 ILE 24 HG12 -0.76 -0.04 0.29 -0.04 1.49 0.94 3jr3A1 ILE 24 HG13 -0.24 -0.07 0.62 -0.04 1.21 1.48 3jr3A1 ILE 24 HG23 0.00 0.09 0.07 -0.04 0.93 1.05 3jr3A1 ILE 24 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.70 3jr3A1 SER 25 H -0.01 0.37 -0.03 -0.55 8.46 8.24 3jr3A1 SER 25 HA 0.11 0.17 0.84 -0.75 4.49 4.85 3jr3A1 SER 25 HB2 0.02 0.07 0.09 -0.04 3.95 4.09 3jr3A1 SER 25 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 3jr3A1 THR 26 H -0.02 0.36 0.23 -0.55 8.28 8.30 3jr3A1 THR 26 HA -0.03 0.32 0.62 -0.75 4.39 4.54 3jr3A1 THR 26 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 3jr3A1 THR 26 HG23 -0.04 0.08 0.06 -0.04 1.22 1.27 3jr3A1 PRO 27 HA -0.01 0.14 0.54 -0.51 4.44 4.60 3jr3A1 PRO 27 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.22 3jr3A1 PRO 27 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 3jr3A1 PRO 27 HG2 -0.03 -0.10 0.12 -0.04 2.03 1.97 3jr3A1 PRO 27 HG3 -0.02 0.01 0.09 -0.04 2.03 2.06 3jr3A1 PRO 27 HD2 -0.02 0.17 -0.51 -0.04 3.68 3.27 3jr3A1 PRO 27 HD3 -0.02 0.09 -0.00 -0.04 3.65 3.67 3jr3A1 SER 28 H 0.02 0.30 -0.51 -0.55 8.46 7.73 3jr3A1 SER 28 HA 0.02 0.16 0.76 -0.75 4.49 4.67 3jr3A1 SER 28 HB2 0.05 0.03 0.11 -0.04 3.95 4.10 3jr3A1 SER 28 HB3 0.01 0.06 0.16 -0.04 3.93 4.12 3jr3A1 GLY 29 H -0.01 0.36 -0.29 -0.55 8.43 7.95 3jr3A1 GLY 29 HA2 -0.02 0.00 0.24 -0.51 4.01 3.72 3jr3A1 GLY 29 HA3 -0.01 0.14 0.51 -0.51 4.01 4.14 3jr3A1 ILE 30 H -0.02 0.23 -0.07 -0.55 8.25 7.85 3jr3A1 ILE 30 HA -0.05 0.24 0.77 -0.75 4.18 4.39 3jr3A1 ILE 30 HB -0.02 -0.16 -0.10 -0.04 1.89 1.58 3jr3A1 ILE 30 HG12 -0.01 0.06 -0.18 -0.04 1.49 1.31 3jr3A1 ILE 30 HG13 -0.01 -0.17 -0.04 -0.04 1.21 0.95 3jr3A1 ILE 30 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.82 3jr3A1 ILE 30 HD13 0.00 0.04 -0.02 -0.04 0.88 0.86 3jr3A1 PRO 31 HA -0.18 0.02 0.41 -0.51 4.44 4.17 3jr3A1 PRO 31 HB2 -1.18 -0.02 -0.04 -0.04 2.28 1.00 3jr3A1 PRO 31 HB3 -0.34 -0.02 0.10 -0.04 2.02 1.72 3jr3A1 PRO 31 HG2 -0.28 0.09 0.10 -0.04 2.03 1.89 3jr3A1 PRO 31 HG3 -0.16 0.08 0.07 -0.04 2.03 1.98 3jr3A1 PRO 31 HD2 -0.20 0.11 0.21 -0.04 3.68 3.76 3jr3A1 PRO 31 HD3 -0.10 0.43 0.33 -0.04 3.65 4.28 3jr3A1 ASP 32 H -0.14 0.12 0.18 -0.55 8.40 8.01 3jr3A1 ASP 32 HA -0.06 0.13 0.66 -0.75 4.63 4.61 3jr3A1 ASP 32 HB2 -0.04 0.02 0.12 -0.04 2.71 2.76 3jr3A1 ASP 32 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 3jr3A1 PHE 33 H -0.22 0.07 -0.18 -0.55 8.34 7.46 3jr3A1 PHE 33 HA 0.09 0.06 0.15 -0.75 4.62 4.16 3jr3A1 PHE 33 HB2 0.05 0.27 0.06 -0.04 3.15 3.49 3jr3A1 PHE 33 HB3 0.17 -0.04 0.07 -0.04 3.06 3.22 3jr3A1 PHE 33 HD2 0.13 -0.01 -0.10 -0.04 7.28 7.25 3jr3A1 PHE 33 HE2 0.25 0.02 -0.04 -0.04 7.38 7.57 3jr3A1 PHE 33 HZ 0.10 0.21 0.05 -0.04 7.32 7.64 3jr3A1 LYS 42 HA -0.13 -0.04 0.01 -0.75 4.32 3.41 3jr3A1 LYS 42 HB2 -0.07 0.00 0.02 -0.04 1.87 1.78 3jr3A1 LYS 42 HB3 -0.05 -0.13 0.04 -0.04 1.79 1.61 3jr3A1 LYS 42 HG2 -0.91 -0.01 0.01 -0.04 1.46 0.51 3jr3A1 LYS 42 HG3 -0.29 -0.00 0.01 -0.04 1.46 1.14 3jr3A1 LYS 42 HD2 -0.06 0.00 0.01 -0.04 1.69 1.60 3jr3A1 LYS 42 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3jr3A1 LYS 42 HE2 -0.24 0.01 -0.00 -0.04 2.99 2.71 3jr3A1 LYS 42 HE3 -0.17 -0.01 0.00 -0.04 2.99 2.78 3jr3A1 TYR 43 H 0.06 0.09 0.08 -0.55 8.29 7.97 3jr3A1 TYR 43 HA -0.02 0.05 0.17 -0.75 4.56 4.01 3jr3A1 TYR 43 HB2 -0.04 0.09 -0.09 -0.04 3.06 2.98 3jr3A1 TYR 43 HB3 -0.12 0.09 -0.00 -0.04 2.98 2.90 3jr3A1 TYR 43 HD2 0.11 0.01 0.02 -0.04 7.15 7.26 3jr3A1 TYR 43 HE2 0.06 0.05 -0.04 -0.04 6.85 6.89 3jr3A1 SER 44 H 0.02 0.15 0.07 -0.55 8.46 8.15 3jr3A1 SER 44 HA -0.12 0.10 0.52 -0.75 4.49 4.24 3jr3A1 SER 44 HB2 -0.11 0.10 0.11 -0.04 3.95 4.01 3jr3A1 SER 44 HB3 -0.63 0.04 0.08 -0.04 3.93 3.39 3jr3A1 GLN 45 H -0.13 0.21 0.20 -0.55 8.47 8.21 3jr3A1 GLN 45 HA -0.18 0.17 0.68 -0.75 4.36 4.27 3jr3A1 ASN 46 H -0.40 0.00 -0.58 -0.55 8.53 7.01 3jr3A1 ASN 46 HA -0.14 0.23 0.81 -0.75 4.76 4.91 3jr3A1 ASN 46 HB2 -0.48 0.02 -0.01 -0.04 2.88 2.36 3jr3A1 ASN 46 HB3 -0.07 -0.03 0.16 -0.04 2.79 2.80 3jr3A1 ASN 46 HD21 -0.04 0.05 -0.06 -0.04 7.03 6.94 3jr3A1 ASN 46 HD22 -0.06 0.04 0.01 -0.04 7.74 7.69 3jr3A1 VAL 47 H -0.48 0.30 -0.30 -0.55 8.24 7.20 3jr3A1 VAL 47 HA -0.44 0.05 0.19 -0.75 4.13 3.18 3jr3A1 VAL 47 HB -0.79 0.03 0.03 -0.04 2.12 1.35 3jr3A1 VAL 47 HG13 -0.57 0.10 0.02 -0.04 0.97 0.48 3jr3A1 VAL 47 HG23 -1.35 0.01 -0.07 -0.04 0.95 -0.50 3jr3A1 PHE 48 H 0.02 0.07 -0.44 -0.55 8.34 7.43 3jr3A1 PHE 48 HA 0.26 0.27 0.86 -0.75 4.62 5.25 3jr3A1 PHE 48 HB2 0.14 0.01 0.02 -0.04 3.15 3.28 3jr3A1 PHE 48 HB3 0.22 -0.04 0.18 -0.04 3.06 3.38 3jr3A1 PHE 48 HD2 -0.26 0.01 -0.04 -0.04 7.28 6.95 3jr3A1 PHE 48 HE2 -0.55 0.01 -0.09 -0.04 7.38 6.71 3jr3A1 PHE 48 HZ -0.08 0.04 -0.11 -0.04 7.32 7.12 3jr3A1 ASP 49 H 0.21 0.51 -0.27 -0.55 8.40 8.30 3jr3A1 ASP 49 HA 0.35 0.18 0.88 -0.75 4.63 5.29 3jr3A1 ASP 49 HB2 0.17 0.11 0.19 -0.04 2.71 3.13 3jr3A1 ASP 49 HB3 0.16 -0.09 0.05 -0.04 2.70 2.78 3jr3A1 ILE 50 H 0.20 0.74 0.21 -0.55 8.25 8.85 3jr3A1 ILE 50 HA -0.41 0.08 0.26 -0.75 4.18 3.36 3jr3A1 ILE 50 HB 0.08 0.05 -0.05 -0.04 1.89 1.93 3jr3A1 ILE 50 HG12 0.10 0.04 -0.07 -0.04 1.49 1.53 3jr3A1 ILE 50 HG13 0.04 -0.04 -0.11 -0.04 1.21 1.06 3jr3A1 ILE 50 HG23 0.12 0.05 -0.05 -0.04 0.93 1.00 3jr3A1 ILE 50 HD13 -0.66 -0.00 0.03 -0.04 0.88 0.21 3jr3A1 ASP 51 H 0.11 0.11 -0.13 -0.55 8.40 7.94 3jr3A1 ASP 51 HA 0.12 0.12 0.46 -0.75 4.63 4.58 3jr3A1 ASP 51 HB2 0.07 0.05 0.05 -0.04 2.71 2.84 3jr3A1 ASP 51 HB3 0.09 0.04 0.07 -0.04 2.70 2.86 3jr3A1 PHE 52 H 0.23 0.11 -0.28 -0.55 8.34 7.84 3jr3A1 PHE 52 HA 0.07 0.05 0.48 -0.75 4.62 4.46 3jr3A1 PHE 52 HB2 0.06 -0.10 0.07 -0.04 3.15 3.14 3jr3A1 PHE 52 HB3 0.06 0.28 0.10 -0.04 3.06 3.46 3jr3A1 PHE 52 HD2 0.10 0.08 -0.15 -0.04 7.28 7.27 3jr3A1 PHE 52 HE2 -0.00 0.00 -0.09 -0.04 7.38 7.25 3jr3A1 PHE 52 HZ -0.00 -0.06 -0.04 -0.04 7.32 7.18 3jr3A1 PHE 53 H 0.04 0.42 -0.19 -0.55 8.34 8.05 3jr3A1 PHE 53 HA -0.25 0.01 0.28 -0.75 4.62 3.90 3jr3A1 PHE 53 HB2 -0.98 0.05 0.04 -0.04 3.15 2.22 3jr3A1 PHE 53 HB3 -1.07 0.08 0.12 -0.04 3.06 2.15 3jr3A1 PHE 53 HD2 -1.32 -0.00 -0.05 -0.04 7.28 5.87 3jr3A1 PHE 53 HE2 -0.52 -0.00 -0.01 -0.04 7.38 6.81 3jr3A1 PHE 53 HZ -0.08 0.08 0.01 -0.04 7.32 7.29 3jr3A1 TYR 54 H -0.19 0.44 -0.11 -0.55 8.29 7.87 3jr3A1 TYR 54 HA -0.40 0.05 0.44 -0.75 4.56 3.89 3jr3A1 TYR 54 HB2 -0.10 0.03 0.11 -0.04 3.06 3.06 3jr3A1 TYR 54 HB3 -0.13 -0.01 0.03 -0.04 2.98 2.83 3jr3A1 TYR 54 HD2 -0.05 -0.00 -0.01 -0.04 7.15 7.05 3jr3A1 TYR 54 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 3jr3A1 SER 55 H -0.19 0.34 -0.30 -0.55 8.46 7.76 3jr3A1 SER 55 HA -0.30 0.05 0.51 -0.75 4.49 4.00 3jr3A1 SER 55 HB2 -0.37 0.01 0.16 -0.04 3.95 3.71 3jr3A1 SER 55 HB3 -0.70 -0.08 0.04 -0.04 3.93 3.14 3jr3A1 HIS 56 H -0.50 0.59 -0.21 -0.55 8.41 7.75 3jr3A1 HIS 56 HA -0.25 0.16 0.88 -0.75 4.63 4.66 3jr3A1 HIS 56 HB2 -1.28 0.05 0.15 -0.04 3.26 2.14 3jr3A1 HIS 56 HB3 -0.36 -0.18 0.17 -0.04 3.20 2.80 3jr3A1 HIS 56 HD2 -0.45 -0.03 -0.03 -0.04 6.97 6.40 3jr3A1 HIS 56 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65 3jr3A1 PRO 57 HA -0.40 0.04 0.51 -0.51 4.44 4.09 3jr3A1 PRO 57 HB2 -0.05 0.00 0.03 -0.04 2.28 2.22 3jr3A1 PRO 57 HB3 -0.78 0.10 0.14 -0.04 2.02 1.45 3jr3A1 PRO 57 HG2 -0.10 -0.08 0.07 -0.04 2.03 1.88 3jr3A1 PRO 57 HG3 -0.20 0.07 0.06 -0.04 2.03 1.92 3jr3A1 PRO 57 HD2 -0.21 0.13 -0.09 -0.04 3.68 3.48 3jr3A1 PRO 57 HD3 -0.36 0.33 -0.24 -0.04 3.65 3.34 3jr3A1 GLU 58 H -0.01 0.16 -0.18 -0.55 8.60 8.03 3jr3A1 GLU 58 HA 0.18 0.32 0.45 -0.75 4.29 4.48 3jr3A1 GLU 58 HB2 0.07 0.04 0.06 -0.04 2.09 2.22 3jr3A1 GLU 58 HB3 0.05 0.01 0.04 -0.04 1.99 2.05 3jr3A1 GLU 58 HG2 0.06 0.01 -0.16 -0.04 2.34 2.21 3jr3A1 GLU 58 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 3jr3A1 GLU 59 H 0.05 0.20 -0.26 -0.55 8.60 8.05 3jr3A1 GLU 59 HA 0.16 0.08 0.57 -0.75 4.29 4.35 3jr3A1 GLU 59 HB2 0.12 -0.00 0.09 -0.04 2.09 2.25 3jr3A1 GLU 59 HB3 0.06 0.15 0.15 -0.04 1.99 2.31 3jr3A1 GLU 59 HG2 0.76 0.04 -0.13 -0.04 2.34 2.97 3jr3A1 GLU 59 HG3 0.32 -0.07 -0.01 -0.04 2.34 2.55 3jr3A1 PHE 60 H 0.20 0.50 -0.01 -0.55 8.34 8.49 3jr3A1 PHE 60 HA 0.13 -0.04 0.54 -0.75 4.62 4.49 3jr3A1 PHE 60 HB2 0.17 0.00 0.12 -0.04 3.15 3.40 3jr3A1 PHE 60 HB3 -0.09 0.17 0.23 -0.04 3.06 3.33 3jr3A1 PHE 60 HD2 -0.43 0.11 -0.02 -0.04 7.28 6.89 3jr3A1 PHE 60 HE2 -0.23 0.00 -0.05 -0.04 7.38 7.06 3jr3A1 PHE 60 HZ -0.07 -0.02 -0.04 -0.04 7.32 7.14 3jr3A1 TYR 61 H 0.23 0.61 -0.11 -0.55 8.29 8.48 3jr3A1 TYR 61 HA -0.10 -0.03 0.46 -0.75 4.56 4.13 3jr3A1 TYR 61 HB2 0.13 0.21 0.23 -0.04 3.06 3.59 3jr3A1 TYR 61 HB3 0.12 0.00 0.07 -0.04 2.98 3.14 3jr3A1 TYR 61 HD2 0.24 0.02 0.03 -0.04 7.15 7.40 3jr3A1 TYR 61 HE2 0.43 -0.02 0.01 -0.04 6.85 7.24 3jr3A1 ARG 62 H 0.11 0.40 -0.16 -0.55 8.46 8.26 3jr3A1 ARG 62 HA 0.06 0.10 0.62 -0.75 4.34 4.37 3jr3A1 ARG 62 HB2 0.18 0.04 0.24 -0.04 1.90 2.31 3jr3A1 ARG 62 HB3 0.29 -0.08 0.03 -0.04 1.80 2.00 3jr3A1 ARG 62 HG2 0.11 0.01 0.09 -0.04 1.67 1.84 3jr3A1 ARG 62 HG3 0.12 0.19 0.12 -0.04 1.67 2.06 3jr3A1 ARG 62 HD2 0.13 -0.05 0.02 -0.04 3.22 3.29 3jr3A1 ARG 62 HD3 0.09 0.02 0.02 -0.04 3.22 3.30 3jr3A1 PHE 63 H -0.21 0.54 -0.07 -0.55 8.34 8.05 3jr3A1 PHE 63 HA -1.51 -0.01 0.55 -0.75 4.62 2.89 3jr3A1 PHE 63 HB2 -0.99 -0.12 0.13 -0.04 3.15 2.12 3jr3A1 PHE 63 HB3 -0.63 0.22 0.25 -0.04 3.06 2.86 3jr3A1 PHE 63 HD2 -0.78 0.06 -0.01 -0.04 7.28 6.51 3jr3A1 PHE 63 HE2 -0.59 0.02 -0.11 -0.04 7.38 6.67 3jr3A1 PHE 63 HZ -1.12 0.04 -0.12 -0.04 7.32 6.08 3jr3A1 ALA 64 H -0.59 0.55 -0.17 -0.55 8.40 7.64 3jr3A1 ALA 64 HA -1.11 -0.09 0.36 -0.75 4.34 2.74 3jr3A1 ALA 64 HB3 -0.89 0.06 0.11 -0.04 1.41 0.65 3jr3A1 LYS 65 H -0.32 0.44 -0.38 -0.55 8.42 7.60 3jr3A1 LYS 65 HA 0.07 -0.00 0.38 -0.75 4.32 4.02 3jr3A1 LYS 65 HB2 -0.01 0.04 0.02 -0.04 1.87 1.88 3jr3A1 LYS 65 HB3 0.09 -0.03 0.09 -0.04 1.79 1.89 3jr3A1 LYS 65 HG2 -0.02 0.24 0.27 -0.04 1.46 1.91 3jr3A1 LYS 65 HG3 0.07 -0.04 0.11 -0.04 1.46 1.55 3jr3A1 LYS 65 HD2 0.19 -0.01 0.02 -0.04 1.69 1.85 3jr3A1 LYS 65 HD3 0.44 -0.13 0.00 -0.04 1.68 1.95 3jr3A1 LYS 65 HE2 0.37 -0.10 -0.02 -0.04 2.99 3.20 3jr3A1 LYS 65 HE3 0.18 0.44 -0.01 -0.04 2.99 3.56 3jr3A1 GLU 66 H -0.34 0.31 -0.24 -0.55 8.60 7.79 3jr3A1 GLU 66 HA -0.04 0.15 0.77 -0.75 4.29 4.41 3jr3A1 GLU 66 HB2 -0.09 0.05 0.18 -0.04 2.09 2.19 3jr3A1 GLU 66 HB3 0.04 -0.05 0.02 -0.04 1.99 1.97 3jr3A1 GLU 66 HG2 0.06 0.01 -0.06 -0.04 2.34 2.31 3jr3A1 GLU 66 HG3 0.21 -0.06 0.03 -0.04 2.34 2.47 3jr3A1 GLY 67 H -0.72 0.45 0.10 -0.55 8.43 7.71 3jr3A1 GLY 67 HA2 -0.01 0.17 0.64 -0.51 4.01 4.31 3jr3A1 GLY 67 HA3 -0.57 -0.05 0.23 -0.51 4.01 3.11 3jr3A1 ILE 68 H -0.56 0.38 0.13 -0.55 8.25 7.65 3jr3A1 ILE 68 HA -0.02 0.17 0.93 -0.75 4.18 4.52 3jr3A1 ILE 68 HB -0.64 0.02 0.20 -0.04 1.89 1.44 3jr3A1 ILE 68 HG12 0.07 0.02 -0.12 -0.04 1.49 1.42 3jr3A1 ILE 68 HG13 -0.61 -0.09 -0.27 -0.04 1.21 0.20 3jr3A1 ILE 68 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 3jr3A1 ILE 68 HD13 -0.20 -0.00 -0.06 -0.04 0.88 0.58 3jr3A1 PHE 69 H -0.44 0.67 0.22 -0.55 8.34 8.24 3jr3A1 PHE 69 HA 0.03 0.01 0.30 -0.75 4.62 4.19 3jr3A1 PHE 69 HB2 -0.03 0.16 0.11 -0.04 3.15 3.35 3jr3A1 PHE 69 HB3 -0.00 -0.04 0.04 -0.04 3.06 3.02 3jr3A1 PHE 69 HD2 0.03 0.02 -0.06 -0.04 7.28 7.22 3jr3A1 PHE 69 HE2 0.14 0.03 -0.06 -0.04 7.38 7.45 3jr3A1 PHE 69 HZ 0.19 -0.00 -0.09 -0.04 7.32 7.38 3jr3A1 PRO 70 HA 0.06 0.06 0.50 -0.51 4.44 4.54 3jr3A1 PRO 70 HB2 0.02 0.06 -0.16 -0.04 2.28 2.16 3jr3A1 PRO 70 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 3jr3A1 PRO 70 HG2 -0.01 0.28 -0.09 -0.04 2.03 2.17 3jr3A1 PRO 70 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 3jr3A1 PRO 70 HD2 -0.05 -0.04 -0.65 -0.04 3.68 2.90 3jr3A1 PRO 70 HD3 0.03 0.20 -0.08 -0.04 3.65 3.75 3jr3A1 MET 71 H 0.06 0.49 -0.52 -0.55 8.47 7.95 3jr3A1 MET 71 HA 0.03 0.05 0.41 -0.75 4.52 4.25 3jr3A1 MET 71 HB2 0.08 0.22 0.09 -0.04 2.15 2.51 3jr3A1 MET 71 HB3 0.05 -0.12 0.01 -0.04 2.03 1.93 3jr3A1 MET 71 HG2 0.05 -0.05 0.06 -0.04 2.63 2.65 3jr3A1 MET 71 HG3 0.08 0.18 0.12 -0.04 2.56 2.90 3jr3A1 MET 71 HE3 0.27 0.00 0.03 -0.04 2.10 2.36 3jr3A1 LEU 72 H 0.09 0.50 -0.35 -0.55 8.37 8.05 3jr3A1 LEU 72 HA 0.05 0.02 0.33 -0.75 4.35 3.99 3jr3A1 LEU 72 HB2 0.06 0.13 0.08 -0.04 1.64 1.86 3jr3A1 LEU 72 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 3jr3A1 LEU 72 HG 0.14 0.04 0.06 -0.04 1.64 1.85 3jr3A1 LEU 72 HD13 0.05 -0.02 0.00 -0.04 0.93 0.93 3jr3A1 LEU 72 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 3jr3A1 GLN 73 H 0.03 0.36 -0.48 -0.55 8.47 7.84 3jr3A1 GLN 73 HA 0.01 0.08 0.57 -0.75 4.36 4.27 3jr3A1 GLN 73 HB2 0.01 0.12 0.02 -0.04 2.15 2.26 3jr3A1 GLN 73 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 3jr3A1 GLN 73 HG2 0.03 0.00 0.03 -0.04 2.40 2.41 3jr3A1 GLN 73 HG3 0.02 -0.04 0.03 -0.04 2.39 2.35 3jr3A1 GLN 73 HE21 0.01 -0.03 -0.11 -0.04 6.97 6.80 3jr3A1 GLN 73 HE22 0.02 -0.06 -0.27 -0.04 7.69 7.33 3jr3A1 ALA 74 H 0.01 0.37 -0.30 -0.55 8.40 7.93 3jr3A1 ALA 74 HA -0.01 0.03 0.36 -0.75 4.34 3.97 3jr3A1 ALA 74 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.39 3jr3A1 LYS 75 H -0.01 0.15 0.22 -0.55 8.42 8.22 3jr3A1 LYS 75 HA -0.04 0.23 0.87 -0.75 4.32 4.62 3jr3A1 LYS 75 HB2 -0.00 -0.05 0.02 -0.04 1.87 1.80 3jr3A1 LYS 75 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 3jr3A1 LYS 75 HG2 -0.01 0.10 -0.10 -0.04 1.46 1.41 3jr3A1 LYS 75 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.46 3jr3A1 LYS 75 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 3jr3A1 LYS 75 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 3jr3A1 LYS 75 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 3jr3A1 LYS 75 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 3jr3A1 PRO 76 HA -0.21 -0.08 0.49 -0.51 4.44 4.13 3jr3A1 PRO 76 HB2 0.01 -0.01 -0.10 -0.04 2.28 2.15 3jr3A1 PRO 76 HB3 -0.19 0.13 0.02 -0.04 2.02 1.94 3jr3A1 PRO 76 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 3jr3A1 PRO 76 HG3 -0.03 0.21 -0.33 -0.04 2.03 1.83 3jr3A1 PRO 76 HD2 -0.03 0.13 0.20 -0.04 3.68 3.93 3jr3A1 PRO 76 HD3 -0.08 0.14 0.09 -0.04 3.65 3.76 3jr3A1 ASN 77 H 0.66 -0.04 0.14 -0.55 8.53 8.75 3jr3A1 ASN 77 HA 0.06 0.36 0.83 -0.75 4.76 5.27 3jr3A1 ASN 77 HB2 0.03 -0.10 0.16 -0.04 2.88 2.93 3jr3A1 ASN 77 HB3 0.07 0.21 -0.04 -0.04 2.79 2.99 3jr3A1 ASN 77 HD21 -0.11 0.58 0.00 -0.04 7.03 7.46 3jr3A1 ASN 77 HD22 0.07 0.04 -0.10 -0.04 7.74 7.71 3jr3A1 LEU 78 H 0.02 0.22 0.14 -0.55 8.37 8.20 3jr3A1 LEU 78 HA 0.02 0.16 0.32 -0.75 4.35 4.09 3jr3A1 LEU 78 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 3jr3A1 LEU 78 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.60 3jr3A1 LEU 78 HG -0.01 -0.01 -0.13 -0.04 1.64 1.44 3jr3A1 LEU 78 HD13 -0.00 0.03 -0.00 -0.04 0.93 0.91 3jr3A1 LEU 78 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 3jr3A1 ALA 79 H -0.04 0.02 -0.25 -0.55 8.40 7.59 3jr3A1 ALA 79 HA -0.01 0.16 0.59 -0.75 4.34 4.32 3jr3A1 ALA 79 HB3 -0.10 0.02 0.00 -0.04 1.41 1.29 3jr3A1 HIS 80 H -0.16 0.05 -0.14 -0.55 8.41 7.62 3jr3A1 HIS 80 HA 0.08 0.00 0.40 -0.75 4.63 4.36 3jr3A1 HIS 80 HB2 -0.02 0.13 0.05 -0.04 3.26 3.38 3jr3A1 HIS 80 HB3 -0.02 0.10 -0.10 -0.04 3.20 3.13 3jr3A1 HIS 80 HD2 -0.85 -0.04 -0.18 -0.04 6.97 5.85 3jr3A1 HIS 80 HE1 -0.08 0.11 -0.08 -0.04 7.75 7.65 3jr3A1 VAL 81 H 0.10 0.50 -0.23 -0.55 8.24 8.06 3jr3A1 VAL 81 HA 0.07 0.16 0.43 -0.75 4.13 4.03 3jr3A1 VAL 81 HB 0.04 0.00 0.02 -0.04 2.12 2.14 3jr3A1 VAL 81 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 3jr3A1 VAL 81 HG23 0.05 0.05 -0.09 -0.04 0.95 0.92 3jr3A1 LEU 82 H 0.04 0.45 -0.21 -0.55 8.37 8.10 3jr3A1 LEU 82 HA 0.03 0.04 0.36 -0.75 4.35 4.02 3jr3A1 LEU 82 HB2 0.01 0.07 0.13 -0.04 1.64 1.80 3jr3A1 LEU 82 HB3 0.03 0.03 0.19 -0.04 1.64 1.85 3jr3A1 LEU 82 HG 0.05 -0.01 -0.30 -0.04 1.64 1.34 3jr3A1 LEU 82 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3jr3A1 LEU 82 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 3jr3A1 LEU 83 H 0.08 0.42 -0.27 -0.55 8.37 8.05 3jr3A1 LEU 83 HA 0.06 0.03 0.33 -0.75 4.35 4.02 3jr3A1 LEU 83 HB2 0.14 0.11 0.07 -0.04 1.64 1.92 3jr3A1 LEU 83 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.57 3jr3A1 LEU 83 HG 0.09 0.20 0.06 -0.04 1.64 1.94 3jr3A1 LEU 83 HD13 0.13 -0.05 -0.05 -0.04 0.93 0.93 3jr3A1 LEU 83 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 3jr3A1 ALA 84 H 0.08 0.41 -0.26 -0.55 8.40 8.07 3jr3A1 ALA 84 HA 0.04 -0.05 0.39 -0.75 4.34 3.96 3jr3A1 ALA 84 HB3 0.05 0.02 -0.12 -0.04 1.41 1.32 3jr3A1 LYS 85 H 0.04 0.57 -0.13 -0.55 8.42 8.34 3jr3A1 LYS 85 HA 0.02 0.04 0.45 -0.75 4.32 4.07 3jr3A1 LYS 85 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 3jr3A1 LYS 85 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.70 3jr3A1 LYS 85 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 3jr3A1 LYS 85 HG3 0.02 0.11 -0.00 -0.04 1.46 1.55 3jr3A1 LYS 85 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.51 3jr3A1 LYS 85 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 3jr3A1 LYS 85 HE2 0.02 0.02 -0.10 -0.04 2.99 2.89 3jr3A1 LYS 85 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.81 3jr3A1 LEU 86 H 0.03 0.60 -0.14 -0.55 8.37 8.32 3jr3A1 LEU 86 HA 0.02 0.07 0.39 -0.75 4.35 4.07 3jr3A1 LEU 86 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 3jr3A1 LEU 86 HB3 0.03 -0.03 -0.19 -0.04 1.64 1.41 3jr3A1 LEU 86 HG 0.05 0.16 -0.05 -0.04 1.64 1.75 3jr3A1 LEU 86 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.81 3jr3A1 LEU 86 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 3jr3A1 GLU 87 H 0.02 0.54 -0.20 -0.55 8.60 8.42 3jr3A1 GLU 87 HA 0.01 0.17 0.53 -0.75 4.29 4.25 3jr3A1 GLU 87 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 3jr3A1 GLU 87 HB3 0.02 0.15 0.17 -0.04 1.99 2.29 3jr3A1 GLU 87 HG2 0.00 0.05 -0.15 -0.04 2.34 2.20 3jr3A1 GLU 87 HG3 0.00 0.13 -0.01 -0.04 2.34 2.42 3jr3A1 GLU 88 H 0.01 0.50 -0.15 -0.55 8.60 8.42 3jr3A1 GLU 88 HA 0.01 -0.00 0.40 -0.75 4.29 3.94 3jr3A1 GLU 88 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 3jr3A1 GLU 88 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 3jr3A1 GLU 88 HG2 0.01 -0.03 0.09 -0.04 2.34 2.36 3jr3A1 GLU 88 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 3jr3A1 LYS 89 H 0.01 0.36 -0.32 -0.55 8.42 7.91 3jr3A1 LYS 89 HA -0.00 0.06 0.56 -0.75 4.32 4.19 3jr3A1 LYS 89 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 3jr3A1 LYS 89 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.85 3jr3A1 LYS 89 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 3jr3A1 LYS 89 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 3jr3A1 LYS 89 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.53 3jr3A1 LYS 89 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.50 3jr3A1 LYS 89 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 3jr3A1 LYS 89 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 3jr3A1 GLY 90 H 0.00 0.47 -0.44 -0.55 8.43 7.92 3jr3A1 GLY 90 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 3jr3A1 GLY 90 HA3 -0.01 0.03 0.49 -0.51 4.01 4.01 3jr3A1 LEU 91 H -0.00 0.48 -0.09 -0.55 8.37 8.21 3jr3A1 LEU 91 HA -0.02 0.27 0.67 -0.75 4.35 4.52 3jr3A1 LEU 91 HB2 0.00 -0.07 0.00 -0.04 1.64 1.53 3jr3A1 LEU 91 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.51 3jr3A1 LEU 91 HG -0.01 0.12 -0.22 -0.04 1.64 1.48 3jr3A1 LEU 91 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.77 3jr3A1 LEU 91 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 3jr3A1 ILE 92 H 0.00 0.24 -0.20 -0.55 8.25 7.74 3jr3A1 ILE 92 HA -0.00 0.19 0.26 -0.75 4.18 3.87 3jr3A1 ILE 92 HB 0.00 -0.04 0.03 -0.04 1.89 1.84 3jr3A1 ILE 92 HG12 0.02 -0.07 -0.23 -0.04 1.49 1.17 3jr3A1 ILE 92 HG13 0.00 0.01 -0.33 -0.04 1.21 0.86 3jr3A1 ILE 92 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 3jr3A1 ILE 92 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 3jr3A1 GLU 93 H -0.01 0.72 0.34 -0.55 8.60 9.11 3jr3A1 GLU 93 HA -0.01 0.17 0.67 -0.75 4.29 4.37 3jr3A1 GLU 93 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 3jr3A1 GLU 93 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 3jr3A1 GLU 93 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.20 3jr3A1 GLU 93 HG3 -0.01 -0.07 -0.22 -0.04 2.34 2.00 3jr3A1 ALA 94 H -0.02 0.22 0.23 -0.55 8.40 8.29 3jr3A1 ALA 94 HA -0.03 0.19 0.78 -0.75 4.34 4.53 3jr3A1 ALA 94 HB3 -0.03 0.02 -0.19 -0.04 1.41 1.17 3jr3A1 VAL 95 H -0.07 0.66 0.31 -0.55 8.24 8.59 3jr3A1 VAL 95 HA -0.11 0.16 0.96 -0.75 4.13 4.38 3jr3A1 VAL 95 HB -0.21 0.01 0.18 -0.04 2.12 2.06 3jr3A1 VAL 95 HG13 -0.72 -0.04 -0.21 -0.04 0.97 -0.05 3jr3A1 VAL 95 HG23 -0.14 0.01 -0.10 -0.04 0.95 0.68 3jr3A1 ILE 96 H -0.08 0.86 0.32 -0.55 8.25 8.80 3jr3A1 ILE 96 HA -0.06 0.12 1.03 -0.75 4.18 4.53 3jr3A1 ILE 96 HB -0.05 0.03 0.31 -0.04 1.89 2.14 3jr3A1 ILE 96 HG12 -0.04 -0.02 0.01 -0.04 1.49 1.40 3jr3A1 ILE 96 HG13 -0.05 -0.03 -0.12 -0.04 1.21 0.97 3jr3A1 ILE 96 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.80 3jr3A1 ILE 96 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 3jr3A1 THR 97 H -0.04 0.81 0.38 -0.55 8.28 8.89 3jr3A1 THR 97 HA -0.00 0.16 1.32 -0.75 4.39 5.12 3jr3A1 THR 97 HB 0.00 0.02 -0.13 -0.04 4.32 4.17 3jr3A1 THR 97 HG23 0.07 0.04 -0.05 -0.04 1.22 1.25 3jr3A1 GLN 98 H 0.01 0.68 0.36 -0.55 8.47 8.97 3jr3A1 GLN 98 HA -0.04 0.11 0.76 -0.75 4.36 4.43 3jr3A1 GLN 98 HB2 -0.01 -0.04 0.24 -0.04 2.15 2.30 3jr3A1 GLN 98 HB3 -0.04 -0.00 0.18 -0.04 2.02 2.12 3jr3A1 GLN 98 HG2 -0.05 0.02 -0.03 -0.04 2.40 2.30 3jr3A1 GLN 98 HG3 -0.03 0.07 -0.03 -0.04 2.39 2.36 3jr3A1 GLN 98 HE21 -0.03 -0.12 0.01 -0.04 6.97 6.79 3jr3A1 GLN 98 HE22 -0.03 0.06 -0.00 -0.04 7.69 7.68 3jr3A1 ASN 99 H 0.04 0.01 -0.14 -0.55 8.53 7.89 3jr3A1 ASN 99 HA -0.01 0.21 0.60 -0.75 4.76 4.80 3jr3A1 ASN 99 HB2 0.07 -0.03 -0.01 -0.04 2.88 2.87 3jr3A1 ASN 99 HB3 0.02 -0.06 0.00 -0.04 2.79 2.71 3jr3A1 ASN 99 HD21 0.05 0.34 -0.14 -0.04 7.03 7.25 3jr3A1 ASN 99 HD22 0.07 -0.04 -0.09 -0.04 7.74 7.63 3jr3A1 ILE 100 H -0.01 0.20 0.13 -0.55 8.25 8.02 3jr3A1 ILE 100 HA -0.01 0.43 0.76 -0.75 4.18 4.61 3jr3A1 ILE 100 HB -0.01 -0.10 -0.04 -0.04 1.89 1.69 3jr3A1 ILE 100 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.43 3jr3A1 ILE 100 HG13 0.04 0.01 -0.21 -0.04 1.21 1.00 3jr3A1 ILE 100 HG23 -0.10 0.05 -0.25 -0.04 0.93 0.59 3jr3A1 ILE 100 HD13 0.05 0.03 -0.09 -0.04 0.88 0.83 3jr3A1 ASP 101 H 0.01 0.00 -0.19 -0.55 8.40 7.68 3jr3A1 ASP 101 HA 0.02 0.21 0.12 -0.75 4.63 4.23 3jr3A1 ASP 101 HB2 -0.02 0.19 0.06 -0.04 2.71 2.90 3jr3A1 ASP 101 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 3jr3A1 ARG 102 H 0.01 0.11 -0.35 -0.55 8.46 7.67 3jr3A1 ARG 102 HA 0.01 -0.03 0.24 -0.75 4.34 3.81 3jr3A1 ARG 102 HB2 0.01 0.29 -0.17 -0.04 1.90 1.98 3jr3A1 ARG 102 HB3 0.00 0.01 0.16 -0.04 1.80 1.93 3jr3A1 ARG 102 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.59 3jr3A1 ARG 102 HG3 0.03 -0.01 -0.05 -0.04 1.67 1.60 3jr3A1 ARG 102 HD2 0.03 0.06 -0.00 -0.04 3.22 3.27 3jr3A1 ARG 102 HD3 0.02 -0.07 0.04 -0.04 3.22 3.17 3jr3A1 LEU 103 H -0.13 -0.02 -0.54 -0.55 8.37 7.13 3jr3A1 LEU 103 HA -0.22 0.26 0.34 -0.75 4.35 3.98 3jr3A1 LEU 103 HB2 -0.61 -0.13 -0.08 -0.04 1.64 0.77 3jr3A1 LEU 103 HB3 -1.12 -0.03 -0.09 -0.04 1.64 0.37 3jr3A1 LEU 103 HG -0.15 -0.01 -0.19 -0.04 1.64 1.25 3jr3A1 LEU 103 HD13 -0.12 -0.00 -0.13 -0.04 0.93 0.64 3jr3A1 LEU 103 HD23 -0.14 0.03 -0.40 -0.04 0.89 0.33 3jr3A1 HIS 104 H -0.11 0.01 -0.25 -0.55 8.41 7.51 3jr3A1 HIS 104 HA 0.05 0.11 0.43 -0.75 4.63 4.47 3jr3A1 HIS 104 HB2 0.02 -0.04 -0.04 -0.04 3.26 3.16 3jr3A1 HIS 104 HB3 0.04 0.10 -0.11 -0.04 3.20 3.18 3jr3A1 HIS 104 HD2 0.05 -0.03 -0.08 -0.04 6.97 6.86 3jr3A1 HIS 104 HE1 0.05 0.03 -0.06 -0.04 7.75 7.73 3jr3A1 GLN 105 H 0.06 0.02 -0.30 -0.55 8.47 7.71 3jr3A1 GLN 105 HA 0.04 0.26 0.45 -0.75 4.36 4.36 3jr3A1 GLN 105 HB2 0.02 0.06 0.08 -0.04 2.15 2.26 3jr3A1 GLN 105 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 3jr3A1 GLN 105 HG2 0.02 0.05 -0.01 -0.04 2.40 2.42 3jr3A1 GLN 105 HG3 0.04 0.10 -0.07 -0.04 2.39 2.42 3jr3A1 GLN 105 HE21 0.04 -0.06 -0.08 -0.04 6.97 6.83 3jr3A1 GLN 105 HE22 0.02 0.11 -0.04 -0.04 7.69 7.74 3jr3A1 ARG 106 H -0.03 0.37 -0.16 -0.55 8.46 8.09 3jr3A1 ARG 106 HA -0.01 0.08 0.45 -0.75 4.34 4.11 3jr3A1 ARG 106 HB2 -0.09 -0.03 0.08 -0.04 1.90 1.82 3jr3A1 ARG 106 HB3 -0.04 0.02 0.08 -0.04 1.80 1.82 3jr3A1 ARG 106 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 3jr3A1 ARG 106 HG3 -0.03 0.06 0.05 -0.04 1.67 1.71 3jr3A1 ARG 106 HD2 -0.07 -0.04 -0.08 -0.04 3.22 3.00 3jr3A1 ARG 106 HD3 -0.03 0.06 0.02 -0.04 3.22 3.23 3jr3A1 ALA 107 H -0.01 0.20 -0.59 -0.55 8.40 7.46 3jr3A1 ALA 107 HA 0.01 0.11 0.55 -0.75 4.34 4.25 3jr3A1 ALA 107 HB3 0.07 -0.02 -0.14 -0.04 1.41 1.28 3jr3A1 GLY 108 H 0.02 0.35 -0.40 -0.55 8.43 7.86 3jr3A1 GLY 108 HA2 0.02 0.05 0.20 -0.51 4.01 3.77 3jr3A1 GLY 108 HA3 0.02 0.13 0.67 -0.51 4.01 4.33 3jr3A1 SER 109 H 0.06 0.32 -0.02 -0.55 8.46 8.27 3jr3A1 SER 109 HA 0.03 0.06 0.43 -0.75 4.49 4.26 3jr3A1 SER 109 HB2 0.08 -0.07 -0.24 -0.04 3.95 3.68 3jr3A1 SER 109 HB3 0.02 -0.04 -0.21 -0.04 3.93 3.66 3jr3A1 LYS 110 H 0.01 0.13 0.17 -0.55 8.42 8.18 3jr3A1 LYS 110 HA 0.01 0.17 0.65 -0.75 4.32 4.40 3jr3A1 LYS 110 HB2 0.00 0.02 0.08 -0.04 1.87 1.92 3jr3A1 LYS 110 HB3 0.00 -0.02 0.05 -0.04 1.79 1.79 3jr3A1 LYS 110 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 3jr3A1 LYS 110 HG3 0.01 0.10 0.06 -0.04 1.46 1.59 3jr3A1 LYS 110 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 3jr3A1 LYS 110 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 3jr3A1 LYS 110 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 3jr3A1 LYS 110 HE3 0.01 0.05 0.02 -0.04 2.99 3.02 3jr3A1 LYS 111 H -0.00 0.09 -0.02 -0.55 8.42 7.93 3jr3A1 LYS 111 HA -0.01 0.20 0.97 -0.75 4.32 4.72 3jr3A1 LYS 111 HB2 -0.01 0.07 0.02 -0.04 1.87 1.91 3jr3A1 LYS 111 HB3 -0.01 0.05 0.27 -0.04 1.79 2.05 3jr3A1 LYS 111 HG2 -0.02 0.11 0.01 -0.04 1.46 1.53 3jr3A1 LYS 111 HG3 -0.02 -0.12 -0.23 -0.04 1.46 1.05 3jr3A1 LYS 111 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 3jr3A1 LYS 111 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 3jr3A1 LYS 111 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 3jr3A1 LYS 111 HE3 -0.02 -0.05 -0.11 -0.04 2.99 2.78 3jr3A1 VAL 112 H -0.01 0.32 0.00 -0.55 8.24 8.01 3jr3A1 VAL 112 HA -0.06 0.28 1.00 -0.75 4.13 4.60 3jr3A1 VAL 112 HB 0.01 0.03 -0.02 -0.04 2.12 2.10 3jr3A1 VAL 112 HG13 0.00 -0.05 -0.20 -0.04 0.97 0.68 3jr3A1 VAL 112 HG23 0.01 -0.01 -0.44 -0.04 0.95 0.47 3jr3A1 ILE 113 H -0.05 0.79 0.39 -0.55 8.25 8.83 3jr3A1 ILE 113 HA -0.02 0.13 0.88 -0.75 4.18 4.42 3jr3A1 ILE 113 HB -0.04 -0.05 0.25 -0.04 1.89 2.01 3jr3A1 ILE 113 HG12 -0.02 0.04 -0.10 -0.04 1.49 1.37 3jr3A1 ILE 113 HG13 -0.03 0.00 -0.21 -0.04 1.21 0.93 3jr3A1 ILE 113 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3jr3A1 ILE 113 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 3jr3A1 GLU 114 H -0.01 0.23 0.11 -0.55 8.60 8.38 3jr3A1 GLU 114 HA -0.01 0.16 0.83 -0.75 4.29 4.52 3jr3A1 GLU 114 HB2 -0.01 -0.00 0.19 -0.04 2.09 2.24 3jr3A1 GLU 114 HB3 -0.01 0.12 0.12 -0.04 1.99 2.18 3jr3A1 GLU 114 HG2 0.02 0.03 -0.04 -0.04 2.34 2.30 3jr3A1 GLU 114 HG3 0.01 -0.03 -0.24 -0.04 2.34 2.04 3jr3A1 LEU 115 H -0.03 0.63 0.31 -0.55 8.37 8.73 3jr3A1 LEU 115 HA -0.03 0.06 0.44 -0.75 4.35 4.06 3jr3A1 LEU 115 HB2 -0.04 0.07 0.08 -0.04 1.64 1.70 3jr3A1 LEU 115 HB3 -0.04 -0.03 0.09 -0.04 1.64 1.61 3jr3A1 LEU 115 HG -0.04 0.05 -0.05 -0.04 1.64 1.56 3jr3A1 LEU 115 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.77 3jr3A1 LEU 115 HD23 -0.03 0.00 -0.20 -0.04 0.89 0.62 3jr3A1 ALA 116 H -0.05 0.13 -0.30 -0.55 8.40 7.64 3jr3A1 ALA 116 HA -0.11 0.23 0.92 -0.75 4.34 4.63 3jr3A1 ALA 116 HB3 -0.14 0.01 -0.04 -0.04 1.41 1.20 3jr3A1 GLY 117 H -0.04 0.24 -0.24 -0.55 8.43 7.84 3jr3A1 GLY 117 HA2 -0.02 0.02 0.33 -0.51 4.01 3.84 3jr3A1 GLY 117 HA3 -0.04 0.22 0.65 -0.51 4.01 4.32 3jr3A1 ASN 118 H -0.03 0.76 0.38 -0.55 8.53 9.09 3jr3A1 ASN 118 HA -0.00 0.13 0.87 -0.75 4.76 5.00 3jr3A1 ASN 118 HB2 0.03 -0.03 0.10 -0.04 2.88 2.93 3jr3A1 ASN 118 HB3 0.01 0.05 -0.29 -0.04 2.79 2.53 3jr3A1 ASN 118 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 3jr3A1 ASN 118 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 3jr3A1 VAL 119 H 0.04 0.49 0.24 -0.55 8.24 8.46 3jr3A1 VAL 119 HA 0.08 0.13 0.39 -0.75 4.13 3.97 3jr3A1 VAL 119 HB 0.17 0.02 0.05 -0.04 2.12 2.32 3jr3A1 VAL 119 HG13 0.09 -0.00 -0.09 -0.04 0.97 0.93 3jr3A1 VAL 119 HG23 0.08 0.05 -0.09 -0.04 0.95 0.96 3jr3A1 GLU 120 H 0.08 0.03 -0.28 -0.55 8.60 7.89 3jr3A1 GLU 120 HA 0.18 0.16 0.67 -0.75 4.29 4.55 3jr3A1 GLU 120 HB2 0.07 -0.00 0.03 -0.04 2.09 2.15 3jr3A1 GLU 120 HB3 0.09 -0.02 0.06 -0.04 1.99 2.07 3jr3A1 GLU 120 HG2 0.08 0.04 -0.03 -0.04 2.34 2.38 3jr3A1 GLU 120 HG3 0.08 -0.06 -0.14 -0.04 2.34 2.18 3jr3A1 GLU 121 H 0.08 0.15 -0.06 -0.55 8.60 8.22 3jr3A1 GLU 121 HA 0.20 0.19 0.91 -0.75 4.29 4.83 3jr3A1 GLU 121 HB2 0.07 -0.01 0.12 -0.04 2.09 2.23 3jr3A1 GLU 121 HB3 0.12 0.09 0.01 -0.04 1.99 2.18 3jr3A1 GLU 121 HG2 0.08 0.06 -0.01 -0.04 2.34 2.44 3jr3A1 GLU 121 HG3 0.08 -0.12 -0.18 -0.04 2.34 2.08 3jr3A1 TYR 122 H 0.34 0.67 0.39 -0.55 8.29 9.14 3jr3A1 TYR 122 HA 0.13 0.15 0.85 -0.75 4.56 4.94 3jr3A1 TYR 122 HB2 0.19 0.00 -0.30 -0.04 3.06 2.91 3jr3A1 TYR 122 HB3 0.14 -0.02 -0.18 -0.04 2.98 2.87 3jr3A1 TYR 122 HD2 0.17 -0.05 -0.71 -0.04 7.15 6.52 3jr3A1 TYR 122 HE2 0.43 0.09 -0.17 -0.04 6.85 7.16 3jr3A1 TYR 123 H -0.03 0.64 0.25 -0.55 8.29 8.59 3jr3A1 TYR 123 HA 0.29 0.22 0.51 -0.75 4.56 4.82 3jr3A1 TYR 123 HB2 0.12 0.03 -0.17 -0.04 3.06 3.00 3jr3A1 TYR 123 HB3 0.11 0.05 -0.16 -0.04 2.98 2.94 3jr3A1 TYR 123 HD2 0.07 0.06 -0.41 -0.04 7.15 6.83 3jr3A1 TYR 123 HE2 0.04 0.01 -0.13 -0.04 6.85 6.71 3jr3A1 CYS 124 H 0.36 0.51 0.05 -0.55 8.50 8.87 3jr3A1 CYS 124 HA 0.12 0.20 0.59 -0.75 4.58 4.73 3jr3A1 CYS 124 HB2 0.23 0.06 0.07 -0.04 2.97 3.28 3jr3A1 CYS 124 HB3 0.21 -0.18 0.16 -0.04 2.97 3.12 3jr3A1 VAL 125 H 0.10 0.77 0.31 -0.55 8.24 8.88 3jr3A1 VAL 125 HA 0.22 0.11 0.29 -0.75 4.13 4.00 3jr3A1 VAL 125 HB 0.16 0.08 0.13 -0.04 2.12 2.44 3jr3A1 VAL 125 HG13 0.10 0.01 0.04 -0.04 0.97 1.07 3jr3A1 VAL 125 HG23 0.21 0.01 0.02 -0.04 0.95 1.15 3jr3A1 ARG 126 H 0.11 -0.09 -0.29 -0.55 8.46 7.64 3jr3A1 ARG 126 HA 0.07 0.23 0.56 -0.75 4.34 4.45 3jr3A1 ARG 126 HB2 0.05 0.02 0.04 -0.04 1.90 1.96 3jr3A1 ARG 126 HB3 0.06 -0.17 0.09 -0.04 1.80 1.74 3jr3A1 ARG 126 HG2 0.03 0.02 -0.04 -0.04 1.67 1.64 3jr3A1 ARG 126 HG3 0.04 0.03 -0.30 -0.04 1.67 1.40 3jr3A1 ARG 126 HD2 0.03 0.05 0.06 -0.04 3.22 3.32 3jr3A1 ARG 126 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 3jr3A1 CYS 127 H 0.11 -0.10 -0.02 -0.55 8.50 7.94 3jr3A1 CYS 127 HA 0.06 0.29 0.65 -0.75 4.58 4.83 3jr3A1 CYS 127 HB2 0.05 0.10 0.09 -0.04 2.97 3.18 3jr3A1 CYS 127 HB3 0.06 0.01 -0.01 -0.04 2.97 2.98 3jr3A1 GLU 128 H 0.18 0.27 -0.18 -0.55 8.60 8.32 3jr3A1 GLU 128 HA 0.29 0.20 0.22 -0.75 4.29 4.24 3jr3A1 GLU 128 HB2 0.03 0.18 -0.10 -0.04 2.09 2.16 3jr3A1 GLU 128 HB3 -0.03 -0.05 0.11 -0.04 1.99 1.97 3jr3A1 GLU 128 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 3jr3A1 GLU 128 HG3 0.08 0.04 -0.40 -0.04 2.34 2.01 3jr3A1 LYS 129 H 0.15 -0.10 -0.37 -0.55 8.42 7.54 3jr3A1 LYS 129 HA 0.04 0.11 0.47 -0.75 4.32 4.18 3jr3A1 LYS 129 HB2 0.08 0.04 0.06 -0.04 1.87 2.01 3jr3A1 LYS 129 HB3 0.22 -0.19 0.07 -0.04 1.79 1.86 3jr3A1 LYS 129 HG2 -0.30 0.18 -0.25 -0.04 1.46 1.05 3jr3A1 LYS 129 HG3 -0.08 0.06 0.05 -0.04 1.46 1.45 3jr3A1 LYS 129 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 3jr3A1 LYS 129 HD3 0.19 -0.23 -0.00 -0.04 1.68 1.60 3jr3A1 LYS 129 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 3jr3A1 LYS 129 HE3 -0.46 0.07 -0.02 -0.04 2.99 2.53 3jr3A1 LYS 130 H -0.03 0.10 0.23 -0.55 8.42 8.17 3jr3A1 LYS 130 HA 0.19 0.23 0.69 -0.75 4.32 4.67 3jr3A1 LYS 130 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.90 3jr3A1 LYS 130 HB3 0.05 0.01 0.05 -0.04 1.79 1.87 3jr3A1 LYS 130 HG2 0.08 0.06 0.06 -0.04 1.46 1.62 3jr3A1 LYS 130 HG3 0.03 0.04 0.12 -0.04 1.46 1.60 3jr3A1 LYS 130 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 3jr3A1 LYS 130 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 3jr3A1 LYS 130 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 3jr3A1 LYS 130 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 3jr3A1 TYR 131 H 0.29 0.74 0.29 -0.55 8.29 9.07 3jr3A1 TYR 131 HA 0.06 0.10 0.71 -0.75 4.56 4.68 3jr3A1 TYR 131 HB2 0.15 -0.04 -0.22 -0.04 3.06 2.90 3jr3A1 TYR 131 HB3 0.03 0.03 -0.09 -0.04 2.98 2.92 3jr3A1 TYR 131 HD2 0.06 0.01 -0.23 -0.04 7.15 6.96 3jr3A1 TYR 131 HE2 0.04 -0.06 -0.09 -0.04 6.85 6.70 3jr3A1 THR 132 H 0.14 0.09 0.16 -0.55 8.28 8.12 3jr3A1 THR 132 HA 0.18 0.33 0.97 -0.75 4.39 5.12 3jr3A1 THR 132 HB 0.07 0.08 0.22 -0.04 4.32 4.65 3jr3A1 THR 132 HG23 0.05 0.04 0.03 -0.04 1.22 1.30 3jr3A1 VAL 133 H 0.17 0.57 0.27 -0.55 8.24 8.70 3jr3A1 VAL 133 HA -0.18 0.07 0.38 -0.75 4.13 3.64 3jr3A1 VAL 133 HB 0.36 0.16 0.18 -0.04 2.12 2.78 3jr3A1 VAL 133 HG13 0.08 0.01 0.10 -0.04 0.97 1.12 3jr3A1 VAL 133 HG23 0.15 -0.00 -0.01 -0.04 0.95 1.04 3jr3A1 GLU 134 H -0.02 0.10 -0.16 -0.55 8.60 7.98 3jr3A1 GLU 134 HA -0.17 0.14 0.45 -0.75 4.29 3.96 3jr3A1 GLU 134 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 3jr3A1 GLU 134 HB3 -0.06 0.06 0.03 -0.04 1.99 1.99 3jr3A1 GLU 134 HG2 -0.07 0.06 -0.03 -0.04 2.34 2.26 3jr3A1 GLU 134 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 3jr3A1 ASP 135 H -0.02 0.03 -0.23 -0.55 8.40 7.64 3jr3A1 ASP 135 HA -0.01 0.09 0.50 -0.75 4.63 4.45 3jr3A1 ASP 135 HB2 0.10 0.18 0.11 -0.04 2.71 3.06 3jr3A1 ASP 135 HB3 0.17 0.03 -0.04 -0.04 2.70 2.82 3jr3A1 VAL 136 H -0.20 0.37 -0.38 -0.55 8.24 7.48 3jr3A1 VAL 136 HA -0.26 0.01 0.36 -0.75 4.13 3.49 3jr3A1 VAL 136 HB -0.62 0.11 0.07 -0.04 2.12 1.65 3jr3A1 VAL 136 HG13 -0.35 0.00 -0.18 -0.04 0.97 0.40 3jr3A1 VAL 136 HG23 -0.48 -0.01 -0.19 -0.04 0.95 0.23 3jr3A1 ILE 137 H -0.36 0.58 -0.01 -0.55 8.25 7.92 3jr3A1 ILE 137 HA -0.34 0.04 0.41 -0.75 4.18 3.54 3jr3A1 ILE 137 HB -0.28 0.03 0.16 -0.04 1.89 1.76 3jr3A1 ILE 137 HG12 -1.08 -0.01 0.02 -0.04 1.49 0.38 3jr3A1 ILE 137 HG13 -1.08 0.05 0.06 -0.04 1.21 0.19 3jr3A1 ILE 137 HG23 -0.18 0.00 -0.13 -0.04 0.93 0.58 3jr3A1 ILE 137 HD13 -0.41 -0.03 -0.08 -0.04 0.88 0.32 3jr3A1 LYS 138 H -0.14 0.42 -0.37 -0.55 8.42 7.78 3jr3A1 LYS 138 HA -0.07 0.04 0.39 -0.75 4.32 3.92 3jr3A1 LYS 138 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.85 3jr3A1 LYS 138 HB3 -0.06 0.10 0.19 -0.04 1.79 1.97 3jr3A1 LYS 138 HG2 -0.03 -0.02 -0.07 -0.04 1.46 1.30 3jr3A1 LYS 138 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 3jr3A1 LYS 138 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.61 3jr3A1 LYS 138 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3jr3A1 LYS 138 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3jr3A1 LYS 138 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 3jr3A1 LYS 139 H -0.12 0.50 -0.08 -0.55 8.42 8.16 3jr3A1 LYS 139 HA -0.07 0.01 0.41 -0.75 4.32 3.92 3jr3A1 LYS 139 HB2 -0.18 0.09 0.13 -0.04 1.87 1.87 3jr3A1 LYS 139 HB3 -0.14 -0.07 0.01 -0.04 1.79 1.54 3jr3A1 LYS 139 HG2 -0.08 -0.01 0.04 -0.04 1.46 1.36 3jr3A1 LYS 139 HG3 -0.09 0.13 0.06 -0.04 1.46 1.52 3jr3A1 LYS 139 HD2 -0.28 -0.04 -0.11 -0.04 1.69 1.22 3jr3A1 LYS 139 HD3 -0.20 -0.12 0.02 -0.04 1.68 1.34 3jr3A1 LYS 139 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3jr3A1 LYS 139 HE3 -0.54 -0.10 -0.11 -0.04 2.99 2.20 3jr3A1 LEU 140 H -0.13 0.49 -0.37 -0.55 8.37 7.82 3jr3A1 LEU 140 HA -0.08 0.16 0.36 -0.75 4.35 4.04 3jr3A1 LEU 140 HB2 -0.06 0.10 0.08 -0.04 1.64 1.72 3jr3A1 LEU 140 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 3jr3A1 LEU 140 HG -0.23 -0.02 -0.12 -0.04 1.64 1.23 3jr3A1 LEU 140 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 3jr3A1 LEU 140 HD23 -0.15 -0.00 -0.22 -0.04 0.89 0.47 3jr3A1 GLU 141 H -0.06 0.40 -0.50 -0.55 8.60 7.90 3jr3A1 GLU 141 HA -0.01 0.05 0.58 -0.75 4.29 4.15 3jr3A1 GLU 141 HB2 -0.03 0.18 0.12 -0.04 2.09 2.31 3jr3A1 GLU 141 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.94 3jr3A1 GLU 141 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.24 3jr3A1 GLU 141 HG3 -0.05 0.24 0.06 -0.04 2.34 2.55 3jr3A1 SER 142 H -0.04 0.35 -0.29 -0.55 8.46 7.94 3jr3A1 SER 142 HA -0.01 0.16 0.83 -0.75 4.49 4.71 3jr3A1 SER 142 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.98 3jr3A1 SER 142 HB3 -0.02 -0.01 -0.13 -0.04 3.93 3.73 3jr3A1 SER 143 H -0.03 0.33 -0.00 -0.55 8.46 8.21 3jr3A1 SER 143 HA -0.02 0.06 0.66 -0.75 4.49 4.44 3jr3A1 SER 143 HB2 -0.04 0.05 -0.14 -0.04 3.95 3.78 3jr3A1 SER 143 HB3 -0.06 0.10 -0.09 -0.04 3.93 3.84 3jr3A1 ASP 144 H -0.01 0.11 0.15 -0.55 8.40 8.10 3jr3A1 ASP 144 HA 0.03 0.20 0.65 -0.75 4.63 4.75 3jr3A1 ASP 144 HB2 0.05 -0.04 0.12 -0.04 2.71 2.80 3jr3A1 ASP 144 HB3 0.03 0.03 0.08 -0.04 2.70 2.79 3jr3A1 VAL 145 H -0.03 0.12 -0.05 -0.55 8.24 7.73 3jr3A1 VAL 145 HA -0.13 0.23 0.56 -0.75 4.13 4.03 3jr3A1 VAL 145 HB 0.03 0.10 0.01 -0.04 2.12 2.21 3jr3A1 VAL 145 HG13 0.10 -0.01 -0.28 -0.04 0.97 0.74 3jr3A1 VAL 145 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 3jr3A1 PRO 146 HA -0.17 0.11 0.61 -0.51 4.44 4.48 3jr3A1 PRO 146 HB2 -0.27 -0.04 -0.09 -0.04 2.28 1.83 3jr3A1 PRO 146 HB3 -0.30 0.08 0.02 -0.04 2.02 1.77 3jr3A1 PRO 146 HG2 -0.12 0.10 0.14 -0.04 2.03 2.10 3jr3A1 PRO 146 HG3 -0.53 0.02 -0.01 -0.04 2.03 1.48 3jr3A1 PRO 146 HD2 -0.34 0.10 0.21 -0.04 3.68 3.61 3jr3A1 PRO 146 HD3 -0.94 0.18 0.06 -0.04 3.65 2.90 3jr3A1 LEU 147 H -0.13 0.23 0.12 -0.55 8.37 8.05 3jr3A1 LEU 147 HA -0.06 0.22 0.89 -0.75 4.35 4.64 3jr3A1 LEU 147 HB2 -0.05 -0.00 0.00 -0.04 1.64 1.55 3jr3A1 LEU 147 HB3 -0.03 0.01 -0.13 -0.04 1.64 1.45 3jr3A1 LEU 147 HG -0.02 0.06 -0.08 -0.04 1.64 1.55 3jr3A1 LEU 147 HD13 -0.02 0.03 -0.32 -0.04 0.93 0.58 3jr3A1 LEU 147 HD23 -0.04 -0.03 -0.25 -0.04 0.89 0.53 3jr3A1 CYS 148 H -0.02 0.68 0.09 -0.55 8.50 8.69 3jr3A1 CYS 148 HA -0.03 0.08 0.34 -0.75 4.58 4.22 3jr3A1 CYS 148 HB2 0.08 0.12 0.06 -0.04 2.97 3.19 3jr3A1 CYS 148 HB3 0.06 -0.23 0.15 -0.04 2.97 2.91 3jr3A1 ASP 149 H 0.28 0.16 0.18 -0.55 8.40 8.47 3jr3A1 ASP 149 HA 0.06 0.20 0.49 -0.75 4.63 4.63 3jr3A1 ASP 149 HB2 0.16 -0.04 0.09 -0.04 2.71 2.88 3jr3A1 ASP 149 HB3 0.08 0.06 0.10 -0.04 2.70 2.90 3jr3A1 ASP 150 H 0.12 -0.12 -0.19 -0.55 8.40 7.65 3jr3A1 ASP 150 HA 0.05 0.29 0.77 -0.75 4.63 4.97 3jr3A1 ASP 150 HB2 0.08 -0.14 0.07 -0.04 2.71 2.68 3jr3A1 ASP 150 HB3 0.05 0.08 -0.01 -0.04 2.70 2.78 3jr3A1 CYS 151 H 0.06 -0.16 -0.06 -0.55 8.50 7.79 3jr3A1 CYS 151 HA 0.03 0.35 0.88 -0.75 4.58 5.08 3jr3A1 CYS 151 HB2 0.03 0.10 0.11 -0.04 2.97 3.18 3jr3A1 CYS 151 HB3 0.04 0.05 -0.19 -0.04 2.97 2.84 3jr3A1 ASN 152 H 0.04 0.19 -0.03 -0.55 8.53 8.18 3jr3A1 ASN 152 HA 0.01 0.20 0.29 -0.75 4.76 4.51 3jr3A1 ASN 152 HB2 0.01 -0.01 -0.31 -0.04 2.88 2.54 3jr3A1 ASN 152 HB3 0.01 0.11 0.04 -0.04 2.79 2.91 3jr3A1 ASN 152 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 3jr3A1 ASN 152 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 3jr3A1 SER 153 H 0.04 -0.15 -0.44 -0.55 8.46 7.36 3jr3A1 SER 153 HA 0.02 0.25 0.69 -0.75 4.49 4.69 3jr3A1 SER 153 HB2 0.06 -0.22 0.02 -0.04 3.95 3.77 3jr3A1 SER 153 HB3 0.04 0.01 0.13 -0.04 3.93 4.07 3jr3A1 LEU 154 H 0.04 0.14 0.17 -0.55 8.37 8.17 3jr3A1 LEU 154 HA 0.03 0.21 0.46 -0.75 4.35 4.29 3jr3A1 LEU 154 HB2 0.03 0.04 0.14 -0.04 1.64 1.80 3jr3A1 LEU 154 HB3 0.09 -0.09 0.16 -0.04 1.64 1.76 3jr3A1 LEU 154 HG 0.21 0.03 -0.36 -0.04 1.64 1.47 3jr3A1 LEU 154 HD13 0.10 0.03 0.05 -0.04 0.93 1.06 3jr3A1 LEU 154 HD23 -0.12 -0.00 -0.01 -0.04 0.89 0.72 3jr3A1 ILE 155 H 0.02 0.74 0.30 -0.55 8.25 8.76 3jr3A1 ILE 155 HA 0.06 0.05 0.72 -0.75 4.18 4.26 3jr3A1 ILE 155 HB -0.09 0.08 -0.08 -0.04 1.89 1.76 3jr3A1 ILE 155 HG12 -0.15 -0.07 -0.30 -0.04 1.49 0.93 3jr3A1 ILE 155 HG13 -0.13 -0.03 -0.31 -0.04 1.21 0.71 3jr3A1 ILE 155 HG23 0.09 -0.02 -0.36 -0.04 0.93 0.60 3jr3A1 ILE 155 HD13 -0.82 -0.03 -0.47 -0.04 0.88 -0.48 3jr3A1 ARG 156 H -0.04 0.65 0.28 -0.55 8.46 8.80 3jr3A1 ARG 156 HA 0.36 0.21 0.89 -0.75 4.34 5.04 3jr3A1 ARG 156 HB2 -0.47 0.07 0.07 -0.04 1.90 1.52 3jr3A1 ARG 156 HB3 0.16 -0.05 -0.13 -0.04 1.80 1.74 3jr3A1 ARG 156 HG2 -0.38 -0.02 -0.01 -0.04 1.67 1.22 3jr3A1 ARG 156 HG3 -0.91 -0.05 -0.18 -0.04 1.67 0.49 3jr3A1 ARG 156 HD2 -0.08 -0.05 -0.03 -0.04 3.22 3.02 3jr3A1 ARG 156 HD3 -0.12 -0.03 -0.07 -0.04 3.22 2.96 3jr3A1 PRO 157 HA -1.16 0.13 0.65 -0.51 4.44 3.55 3jr3A1 PRO 157 HB2 -0.27 -0.09 -0.03 -0.04 2.28 1.86 3jr3A1 PRO 157 HB3 -0.43 0.08 0.05 -0.04 2.02 1.68 3jr3A1 PRO 157 HG2 -0.29 0.03 0.06 -0.04 2.03 1.79 3jr3A1 PRO 157 HG3 0.23 0.05 0.04 -0.04 2.03 2.32 3jr3A1 PRO 157 HD2 -0.81 0.10 0.21 -0.04 3.68 3.13 3jr3A1 PRO 157 HD3 0.02 0.17 0.22 -0.04 3.65 4.02 3jr3A1 ASN 158 H -0.25 0.76 0.29 -0.55 8.53 8.78 3jr3A1 ASN 158 HA 0.18 0.16 0.69 -0.75 4.76 5.03 3jr3A1 ASN 158 HB2 0.22 -0.01 -0.10 -0.04 2.88 2.95 3jr3A1 ASN 158 HB3 0.04 -0.05 0.20 -0.04 2.79 2.94 3jr3A1 ASN 158 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3jr3A1 ASN 158 HD22 0.05 -0.04 0.03 -0.04 7.74 7.74 3jr3A1 ILE 159 H -0.14 0.38 -0.74 -0.55 8.25 7.20 3jr3A1 ILE 159 HA -0.12 0.13 0.79 -0.75 4.18 4.22 3jr3A1 ILE 159 HB -0.44 -0.02 -0.06 -0.04 1.89 1.33 3jr3A1 ILE 159 HG12 -0.09 -0.03 -0.18 -0.04 1.49 1.15 3jr3A1 ILE 159 HG13 -0.13 0.06 -0.29 -0.04 1.21 0.81 3jr3A1 ILE 159 HG23 -0.40 0.01 -0.27 -0.04 0.93 0.22 3jr3A1 ILE 159 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.76 3jr3A1 VAL 160 H -0.14 0.57 -0.15 -0.55 8.24 7.98 3jr3A1 VAL 160 HA -0.01 0.10 0.75 -0.75 4.13 4.21 3jr3A1 VAL 160 HB -0.14 -0.06 0.16 -0.04 2.12 2.04 3jr3A1 VAL 160 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.73 3jr3A1 VAL 160 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.67 3jr3A1 PHE 161 H 0.23 0.16 0.04 -0.55 8.34 8.22 3jr3A1 PHE 161 HA -0.05 0.14 0.65 -0.75 4.62 4.61 3jr3A1 PHE 161 HB2 -0.09 -0.06 0.01 -0.04 3.15 2.97 3jr3A1 PHE 161 HB3 0.02 -0.02 -0.15 -0.04 3.06 2.86 3jr3A1 PHE 161 HD2 -0.14 -0.00 -0.29 -0.04 7.28 6.81 3jr3A1 PHE 161 HE2 -0.62 0.14 0.03 -0.04 7.38 6.88 3jr3A1 PHE 161 HZ -1.62 -0.02 -0.00 -0.04 7.32 5.64 3jr3A1 PHE 162 H 0.23 0.50 0.32 -0.55 8.34 8.84 3jr3A1 PHE 162 HA 0.08 0.07 0.63 -0.75 4.62 4.64 3jr3A1 PHE 162 HB2 0.12 -0.04 0.16 -0.04 3.15 3.35 3jr3A1 PHE 162 HB3 0.08 -0.01 0.08 -0.04 3.06 3.17 3jr3A1 PHE 162 HD2 0.09 0.05 0.06 -0.04 7.28 7.43 3jr3A1 PHE 162 HE2 -0.03 -0.03 0.04 -0.04 7.38 7.32 3jr3A1 PHE 162 HZ -0.03 -0.04 0.03 -0.04 7.32 7.24 3jr3A1 GLY 163 H 0.18 0.21 0.21 -0.55 8.43 8.49 3jr3A1 GLY 163 HA2 0.12 0.02 0.35 -0.51 4.01 3.99 3jr3A1 GLY 163 HA3 0.14 0.04 0.74 -0.51 4.01 4.42 3jr3A1 GLU 164 H 0.09 0.49 -0.13 -0.55 8.60 8.50 3jr3A1 GLU 164 HA 0.08 0.10 0.83 -0.75 4.29 4.54 3jr3A1 GLU 164 HB2 0.06 0.11 0.06 -0.04 2.09 2.29 3jr3A1 GLU 164 HB3 0.07 0.12 0.02 -0.04 1.99 2.16 3jr3A1 GLU 164 HG2 0.10 -0.00 -0.02 -0.04 2.34 2.37 3jr3A1 GLU 164 HG3 0.12 -0.06 -0.08 -0.04 2.34 2.28 3jr3A1 ASN 165 H 0.05 0.09 0.14 -0.55 8.53 8.26 3jr3A1 ASN 165 HA 0.03 0.02 0.57 -0.75 4.76 4.63 3jr3A1 ASN 165 HB2 0.03 -0.03 0.11 -0.04 2.88 2.94 3jr3A1 ASN 165 HB3 0.02 0.12 0.04 -0.04 2.79 2.93 3jr3A1 ASN 165 HD21 0.02 0.00 0.02 -0.04 7.03 7.04 3jr3A1 ASN 165 HD22 0.02 0.01 0.03 -0.04 7.74 7.75 3jr3A1 LEU 166 H 0.01 0.04 0.15 -0.55 8.37 8.03 3jr3A1 LEU 166 HA -0.01 0.18 0.60 -0.75 4.35 4.36 3jr3A1 LEU 166 HB2 -0.00 -0.08 0.11 -0.04 1.64 1.63 3jr3A1 LEU 166 HB3 -0.01 0.03 0.04 -0.04 1.64 1.65 3jr3A1 LEU 166 HG -0.04 0.32 0.18 -0.04 1.64 2.07 3jr3A1 LEU 166 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 3jr3A1 LEU 166 HD23 -0.02 -0.05 0.03 -0.04 0.89 0.81 3jr3A1 PRO 167 HA -0.00 0.10 0.49 -0.51 4.44 4.51 3jr3A1 PRO 167 HB2 -0.01 -0.19 0.02 -0.04 2.28 2.06 3jr3A1 PRO 167 HB3 -0.01 0.11 0.10 -0.04 2.02 2.18 3jr3A1 PRO 167 HG2 -0.02 -0.08 0.10 -0.04 2.03 2.00 3jr3A1 PRO 167 HG3 -0.02 0.12 0.08 -0.04 2.03 2.17 3jr3A1 PRO 167 HD2 -0.02 0.16 0.23 -0.04 3.68 4.01 3jr3A1 PRO 167 HD3 -0.02 0.19 0.12 -0.04 3.65 3.91 3jr3A1 GLN 168 H -0.01 0.17 0.19 -0.55 8.47 8.28 3jr3A1 GLN 168 HA -0.00 0.12 0.13 -0.75 4.36 3.85 3jr3A1 GLN 168 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.21 3jr3A1 GLN 168 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 3jr3A1 GLN 168 HG2 0.00 0.04 0.04 -0.04 2.40 2.44 3jr3A1 GLN 168 HG3 0.00 0.12 0.05 -0.04 2.39 2.53 3jr3A1 GLN 168 HE21 0.00 0.03 0.03 -0.04 6.97 6.98 3jr3A1 GLN 168 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 3jr3A1 ASP 169 H -0.01 0.09 -0.03 -0.55 8.40 7.90 3jr3A1 ASP 169 HA -0.01 0.13 0.43 -0.75 4.63 4.43 3jr3A1 ASP 169 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.68 3jr3A1 ASP 169 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.69 3jr3A1 ALA 170 H -0.01 0.07 -0.25 -0.55 8.40 7.67 3jr3A1 ALA 170 HA -0.01 0.08 0.44 -0.75 4.34 4.09 3jr3A1 ALA 170 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 3jr3A1 LEU 171 H -0.01 0.59 -0.19 -0.55 8.37 8.22 3jr3A1 LEU 171 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 3jr3A1 LEU 171 HB2 -0.01 0.00 0.01 -0.04 1.64 1.60 3jr3A1 LEU 171 HB3 -0.01 0.11 0.03 -0.04 1.64 1.73 3jr3A1 LEU 171 HG -0.00 0.02 -0.21 -0.04 1.64 1.41 3jr3A1 LEU 171 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 3jr3A1 LEU 171 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 3jr3A1 ARG 172 H -0.01 0.52 -0.17 -0.55 8.46 8.25 3jr3A1 ARG 172 HA -0.01 0.02 0.38 -0.75 4.34 3.99 3jr3A1 ARG 172 HB2 -0.01 0.09 0.19 -0.04 1.90 2.13 3jr3A1 ARG 172 HB3 -0.01 -0.01 -0.05 -0.04 1.80 1.70 3jr3A1 ARG 172 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.60 3jr3A1 ARG 172 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 3jr3A1 ARG 172 HD2 -0.00 0.52 0.25 -0.04 3.22 3.95 3jr3A1 ARG 172 HD3 -0.00 -0.12 -0.01 -0.04 3.22 3.04 3jr3A1 GLU 173 H -0.01 0.50 -0.21 -0.55 8.60 8.33 3jr3A1 GLU 173 HA -0.01 0.06 0.55 -0.75 4.29 4.14 3jr3A1 GLU 173 HB2 -0.01 0.06 0.10 -0.04 2.09 2.20 3jr3A1 GLU 173 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 3jr3A1 GLU 173 HG2 -0.02 -0.04 -0.09 -0.04 2.34 2.15 3jr3A1 GLU 173 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 3jr3A1 ALA 174 H -0.02 0.60 -0.11 -0.55 8.40 8.33 3jr3A1 ALA 174 HA -0.03 0.00 0.45 -0.75 4.34 4.01 3jr3A1 ALA 174 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 3jr3A1 ILE 175 H -0.02 0.65 -0.12 -0.55 8.25 8.21 3jr3A1 ILE 175 HA -0.02 0.00 0.46 -0.75 4.18 3.86 3jr3A1 ILE 175 HB -0.01 0.09 0.12 -0.04 1.89 2.05 3jr3A1 ILE 175 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.36 3jr3A1 ILE 175 HG13 -0.02 0.05 0.02 -0.04 1.21 1.23 3jr3A1 ILE 175 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 3jr3A1 ILE 175 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.73 3jr3A1 GLY 176 H -0.01 0.54 -0.17 -0.55 8.43 8.25 3jr3A1 GLY 176 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 3jr3A1 GLY 176 HA3 -0.01 0.05 0.31 -0.51 4.01 3.84 3jr3A1 LEU 177 H -0.02 0.69 -0.09 -0.55 8.37 8.41 3jr3A1 LEU 177 HA -0.02 0.04 0.33 -0.75 4.35 3.95 3jr3A1 LEU 177 HB2 -0.02 0.06 0.11 -0.04 1.64 1.74 3jr3A1 LEU 177 HB3 -0.02 -0.07 -0.09 -0.04 1.64 1.42 3jr3A1 LEU 177 HG -0.02 0.04 0.00 -0.04 1.64 1.63 3jr3A1 LEU 177 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.68 3jr3A1 LEU 177 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 3jr3A1 SER 178 H -0.03 0.51 -0.26 -0.55 8.46 8.15 3jr3A1 SER 178 HA -0.03 -0.02 0.37 -0.75 4.49 4.06 3jr3A1 SER 178 HB2 -0.03 0.06 0.11 -0.04 3.95 4.04 3jr3A1 SER 178 HB3 -0.04 0.02 0.01 -0.04 3.93 3.88 3jr3A1 SER 179 H -0.02 0.49 -0.25 -0.55 8.46 8.13 3jr3A1 SER 179 HA -0.01 0.11 0.35 -0.75 4.49 4.19 3jr3A1 SER 179 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 3jr3A1 SER 179 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 3jr3A1 ARG 180 H -0.01 0.31 -0.27 -0.55 8.46 7.93 3jr3A1 ARG 180 HA -0.01 0.08 0.53 -0.75 4.34 4.19 3jr3A1 ARG 180 HB2 -0.01 0.02 0.04 -0.04 1.90 1.90 3jr3A1 ARG 180 HB3 -0.01 -0.08 -0.02 -0.04 1.80 1.65 3jr3A1 ARG 180 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 3jr3A1 ARG 180 HG3 -0.01 0.21 0.00 -0.04 1.67 1.83 3jr3A1 ARG 180 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.11 3jr3A1 ARG 180 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.05 3jr3A1 ALA 181 H -0.01 0.26 -0.36 -0.55 8.40 7.74 3jr3A1 ALA 181 HA -0.01 -0.04 0.26 -0.75 4.34 3.80 3jr3A1 ALA 181 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 3jr3A1 SER 182 H -0.01 0.24 0.38 -0.55 8.46 8.52 3jr3A1 SER 182 HA -0.01 0.20 0.77 -0.75 4.49 4.70 3jr3A1 SER 182 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 3jr3A1 SER 182 HB3 -0.01 0.07 0.20 -0.04 3.93 4.16 3jr3A1 LEU 183 H -0.01 0.35 0.13 -0.55 8.37 8.29 3jr3A1 LEU 183 HA 0.01 0.26 0.85 -0.75 4.35 4.71 3jr3A1 LEU 183 HB2 -0.01 0.07 -0.18 -0.04 1.64 1.48 3jr3A1 LEU 183 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 3jr3A1 LEU 183 HG 0.03 -0.07 -0.38 -0.04 1.64 1.19 3jr3A1 LEU 183 HD13 0.04 0.02 -0.15 -0.04 0.93 0.81 3jr3A1 LEU 183 HD23 -0.06 0.02 -0.24 -0.04 0.89 0.56 3jr3A1 MET 184 H 0.01 0.69 0.32 -0.55 8.47 8.95 3jr3A1 MET 184 HA -0.00 0.27 1.05 -0.75 4.52 5.09 3jr3A1 MET 184 HB2 -0.02 0.06 0.04 -0.04 2.15 2.18 3jr3A1 MET 184 HB3 -0.01 0.07 0.16 -0.04 2.03 2.20 3jr3A1 MET 184 HG2 -0.05 -0.08 -0.11 -0.04 2.63 2.35 3jr3A1 MET 184 HG3 -0.02 -0.06 -0.62 -0.04 2.56 1.82 3jr3A1 MET 184 HE3 -0.06 -0.00 -0.24 -0.04 2.10 1.76 3jr3A1 ILE 185 H 0.02 0.65 0.36 -0.55 8.25 8.72 3jr3A1 ILE 185 HA 0.05 0.25 1.11 -0.75 4.18 4.82 3jr3A1 ILE 185 HB 0.07 -0.07 0.16 -0.04 1.89 2.00 3jr3A1 ILE 185 HG12 0.25 0.01 -0.14 -0.04 1.49 1.57 3jr3A1 ILE 185 HG13 0.10 0.04 -0.27 -0.04 1.21 1.04 3jr3A1 ILE 185 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.74 3jr3A1 ILE 185 HD13 0.27 0.01 -0.11 -0.04 0.88 1.01 3jr3A1 VAL 186 H -0.02 0.71 0.37 -0.55 8.24 8.74 3jr3A1 VAL 186 HA -0.04 0.22 1.02 -0.75 4.13 4.57 3jr3A1 VAL 186 HB -0.04 -0.03 0.28 -0.04 2.12 2.29 3jr3A1 VAL 186 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 3jr3A1 VAL 186 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.85 3jr3A1 LEU 187 H -0.04 0.69 0.34 -0.55 8.37 8.82 3jr3A1 LEU 187 HA -0.13 0.33 1.10 -0.75 4.35 4.90 3jr3A1 LEU 187 HB2 -0.02 -0.07 0.13 -0.04 1.64 1.64 3jr3A1 LEU 187 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.49 3jr3A1 LEU 187 HG -0.15 0.10 -0.28 -0.04 1.64 1.27 3jr3A1 LEU 187 HD13 -0.00 0.03 -0.16 -0.04 0.93 0.76 3jr3A1 LEU 187 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 3jr3A1 GLY 188 H -0.08 0.93 0.32 -0.55 8.43 9.05 3jr3A1 GLY 188 HA2 -0.04 0.06 0.33 -0.51 4.01 3.85 3jr3A1 GLY 188 HA3 -0.04 -0.09 0.19 -0.51 4.01 3.57 3jr3A1 SER 189 H -0.03 0.30 -0.20 -0.55 8.46 7.98 3jr3A1 SER 189 HA -0.01 0.06 1.00 -0.75 4.49 4.79 3jr3A1 SER 189 HB2 -0.02 0.02 -0.23 -0.04 3.95 3.68 3jr3A1 SER 189 HB3 -0.03 0.13 -0.06 -0.04 3.93 3.93 3jr3A1 SER 190 H 0.01 0.12 0.09 -0.55 8.46 8.13 3jr3A1 SER 190 HA 0.02 0.24 0.50 -0.75 4.49 4.50 3jr3A1 SER 190 HB2 0.03 0.13 0.07 -0.04 3.95 4.14 3jr3A1 SER 190 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 3jr3A1 LEU 191 H 0.01 -0.08 -0.31 -0.55 8.37 7.44 3jr3A1 LEU 191 HA -0.02 -0.02 0.24 -0.75 4.35 3.79 3jr3A1 LEU 191 HB2 0.23 0.09 -0.09 -0.04 1.64 1.84 3jr3A1 LEU 191 HB3 0.14 0.11 0.14 -0.04 1.64 2.00 3jr3A1 LEU 191 HG 0.02 0.05 -0.36 -0.04 1.64 1.31 3jr3A1 LEU 191 HD13 0.02 0.00 -0.10 -0.04 0.93 0.82 3jr3A1 LEU 191 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.69 3jr3A1 VAL 192 H 0.05 -0.10 -0.10 -0.55 8.24 7.54 3jr3A1 VAL 192 HA 0.19 0.31 0.91 -0.75 4.13 4.78 3jr3A1 VAL 192 HB 0.12 0.03 0.10 -0.04 2.12 2.32 3jr3A1 VAL 192 HG13 0.07 0.07 -0.16 -0.04 0.97 0.90 3jr3A1 VAL 192 HG23 0.06 -0.04 -0.12 -0.04 0.95 0.82 3jr3A1 VAL 193 H 0.03 -0.08 0.05 -0.55 8.24 7.70 3jr3A1 VAL 193 HA 0.24 0.24 0.89 -0.75 4.13 4.74 3jr3A1 VAL 193 HB 0.05 -0.11 0.12 -0.04 2.12 2.15 3jr3A1 VAL 193 HG13 0.15 0.03 -0.09 -0.04 0.97 1.02 3jr3A1 VAL 193 HG23 0.19 0.00 -0.01 -0.04 0.95 1.10 3jr3A1 TYR 194 H 0.35 0.26 0.16 -0.55 8.29 8.51 3jr3A1 TYR 194 HA 0.04 -0.12 0.60 -0.75 4.56 4.34 3jr3A1 TYR 194 HB2 0.07 0.05 0.06 -0.04 3.06 3.21 3jr3A1 TYR 194 HB3 0.05 0.07 0.02 -0.04 2.98 3.08 3jr3A1 TYR 194 HD2 0.07 0.04 -0.15 -0.04 7.15 7.07 3jr3A1 TYR 194 HE2 0.12 0.06 -0.12 -0.04 6.85 6.88 3jr3A1 PRO 195 HA 0.17 0.06 0.33 -0.51 4.44 4.49 3jr3A1 PRO 195 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 3jr3A1 PRO 195 HB3 0.10 0.08 0.08 -0.04 2.02 2.23 3jr3A1 PRO 195 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 3jr3A1 PRO 195 HG3 0.04 0.07 0.06 -0.04 2.03 2.15 3jr3A1 PRO 195 HD2 0.02 0.12 0.31 -0.04 3.68 4.09 3jr3A1 PRO 195 HD3 0.07 0.15 0.21 -0.04 3.65 4.03 3jr3A1 ALA 196 H -0.04 0.23 -0.17 -0.55 8.40 7.87 3jr3A1 ALA 196 HA -0.08 0.09 0.34 -0.75 4.34 3.93 3jr3A1 ALA 196 HB3 -0.07 0.03 0.01 -0.04 1.41 1.34 3jr3A1 ALA 197 H -0.31 0.32 -0.19 -0.55 8.40 7.67 3jr3A1 ALA 197 HA -0.26 -0.05 0.25 -0.75 4.34 3.52 3jr3A1 ALA 197 HB3 -0.67 0.02 -0.28 -0.04 1.41 0.43 3jr3A1 GLU 198 H -0.24 0.44 -0.48 -0.55 8.60 7.77 3jr3A1 GLU 198 HA -0.36 0.11 0.50 -0.75 4.29 3.79 3jr3A1 GLU 198 HB2 -0.02 0.14 0.05 -0.04 2.09 2.22 3jr3A1 GLU 198 HB3 -0.01 0.01 0.06 -0.04 1.99 2.00 3jr3A1 GLU 198 HG2 0.18 0.03 -0.05 -0.04 2.34 2.46 3jr3A1 GLU 198 HG3 0.17 -0.09 -0.14 -0.04 2.34 2.23 3jr3A1 LEU 199 H -0.19 0.48 -0.26 -0.55 8.37 7.86 3jr3A1 LEU 199 HA -0.09 0.07 0.38 -0.75 4.35 3.95 3jr3A1 LEU 199 HB2 -0.12 0.06 0.07 -0.04 1.64 1.62 3jr3A1 LEU 199 HB3 -0.08 0.01 -0.04 -0.04 1.64 1.49 3jr3A1 LEU 199 HG -0.09 0.01 0.04 -0.04 1.64 1.56 3jr3A1 LEU 199 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.78 3jr3A1 LEU 199 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.65 3jr3A1 PRO 200 HA -0.10 0.10 0.45 -0.51 4.44 4.38 3jr3A1 PRO 200 HB2 -0.31 0.05 -0.08 -0.04 2.28 1.90 3jr3A1 PRO 200 HB3 -0.12 0.03 -0.03 -0.04 2.02 1.87 3jr3A1 PRO 200 HG2 -0.28 0.03 -0.01 -0.04 2.03 1.74 3jr3A1 PRO 200 HG3 -0.14 -0.02 -0.03 -0.04 2.03 1.80 3jr3A1 PRO 200 HD2 -0.39 0.34 -0.20 -0.04 3.68 3.38 3jr3A1 PRO 200 HD3 -0.19 0.09 0.03 -0.04 3.65 3.53 3jr3A1 LEU 201 H -0.33 0.15 -0.37 -0.55 8.37 7.28 3jr3A1 LEU 201 HA -0.03 0.05 0.37 -0.75 4.35 3.99 3jr3A1 LEU 201 HB2 -0.13 -0.05 0.06 -0.04 1.64 1.48 3jr3A1 LEU 201 HB3 -0.10 0.19 0.10 -0.04 1.64 1.79 3jr3A1 LEU 201 HG 0.03 0.03 -0.19 -0.04 1.64 1.48 3jr3A1 LEU 201 HD13 0.13 -0.00 0.00 -0.04 0.93 1.02 3jr3A1 LEU 201 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 3jr3A1 ILE 202 H -0.08 0.40 -0.21 -0.55 8.25 7.81 3jr3A1 ILE 202 HA -0.02 0.01 0.39 -0.75 4.18 3.80 3jr3A1 ILE 202 HB -0.05 0.10 0.14 -0.04 1.89 2.03 3jr3A1 ILE 202 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.41 3jr3A1 ILE 202 HG13 -0.03 0.07 0.01 -0.04 1.21 1.21 3jr3A1 ILE 202 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 3jr3A1 ILE 202 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.69 3jr3A1 THR 203 H -0.05 0.35 -0.19 -0.55 8.28 7.84 3jr3A1 THR 203 HA -0.02 0.31 0.39 -0.75 4.39 4.31 3jr3A1 THR 203 HB -0.03 -0.00 0.09 -0.04 4.32 4.33 3jr3A1 THR 203 HG23 -0.01 0.03 -0.27 -0.04 1.22 0.93 3jr3A1 VAL 204 H -0.02 0.46 -0.16 -0.55 8.24 7.97 3jr3A1 VAL 204 HA 0.00 0.33 0.33 -0.75 4.13 4.04 3jr3A1 VAL 204 HB 0.01 -0.03 0.13 -0.04 2.12 2.19 3jr3A1 VAL 204 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 3jr3A1 VAL 204 HG23 0.01 0.02 -0.03 -0.04 0.95 0.90 3jr3A1 ARG 205 H 0.00 0.61 -0.10 -0.55 8.46 8.42 3jr3A1 ARG 205 HA 0.01 0.01 0.40 -0.75 4.34 4.01 3jr3A1 ARG 205 HB2 0.01 0.06 0.10 -0.04 1.90 2.03 3jr3A1 ARG 205 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 3jr3A1 ARG 205 HG2 0.02 0.06 0.06 -0.04 1.67 1.77 3jr3A1 ARG 205 HG3 0.03 -0.10 -0.03 -0.04 1.67 1.52 3jr3A1 ARG 205 HD2 0.02 -0.04 0.01 -0.04 3.22 3.18 3jr3A1 ARG 205 HD3 0.02 0.05 0.00 -0.04 3.22 3.25 3jr3A1 SER 206 H -0.00 0.41 -0.37 -0.55 8.46 7.94 3jr3A1 SER 206 HA 0.00 -0.03 0.55 -0.75 4.49 4.26 3jr3A1 SER 206 HB2 -0.01 0.14 0.17 -0.04 3.95 4.21 3jr3A1 SER 206 HB3 -0.00 0.04 0.20 -0.04 3.93 4.12 3jr3A1 GLY 207 H 0.00 0.31 -0.24 -0.55 8.43 7.96 3jr3A1 GLY 207 HA2 0.00 -0.05 0.25 -0.51 4.01 3.71 3jr3A1 GLY 207 HA3 0.00 0.09 0.81 -0.51 4.01 4.39 3jr3A1 GLY 208 H -0.00 0.46 0.13 -0.55 8.43 8.47 3jr3A1 GLY 208 HA2 -0.00 0.08 0.71 -0.51 4.01 4.29 3jr3A1 GLY 208 HA3 -0.00 0.10 0.21 -0.51 4.01 3.80 3jr3A1 LYS 209 H 0.00 0.66 0.30 -0.55 8.42 8.83 3jr3A1 LYS 209 HA 0.01 0.20 0.93 -0.75 4.32 4.70 3jr3A1 LYS 209 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 3jr3A1 LYS 209 HB3 0.03 -0.13 0.12 -0.04 1.79 1.77 3jr3A1 LYS 209 HG2 0.01 0.01 0.03 -0.04 1.46 1.48 3jr3A1 LYS 209 HG3 0.01 0.10 -0.03 -0.04 1.46 1.50 3jr3A1 LYS 209 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 3jr3A1 LYS 209 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 3jr3A1 LYS 209 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3jr3A1 LYS 209 HE3 0.00 0.07 0.02 -0.04 2.99 3.04 3jr3A1 LEU 210 H 0.03 0.15 0.28 -0.55 8.37 8.29 3jr3A1 LEU 210 HA 0.02 0.28 1.08 -0.75 4.35 4.98 3jr3A1 LEU 210 HB2 0.00 0.09 -0.11 -0.04 1.64 1.58 3jr3A1 LEU 210 HB3 0.02 0.10 0.15 -0.04 1.64 1.87 3jr3A1 LEU 210 HG 0.02 -0.10 -0.37 -0.04 1.64 1.15 3jr3A1 LEU 210 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 3jr3A1 LEU 210 HD23 0.01 -0.01 -0.27 -0.04 0.89 0.58 3jr3A1 VAL 211 H 0.06 0.72 0.45 -0.55 8.24 8.92 3jr3A1 VAL 211 HA 0.10 0.22 1.04 -0.75 4.13 4.74 3jr3A1 VAL 211 HB 0.18 -0.01 0.18 -0.04 2.12 2.43 3jr3A1 VAL 211 HG13 0.19 -0.02 -0.19 -0.04 0.97 0.91 3jr3A1 VAL 211 HG23 0.27 0.01 -0.10 -0.04 0.95 1.09 3jr3A1 ILE 212 H 0.05 0.66 0.36 -0.55 8.25 8.77 3jr3A1 ILE 212 HA -0.04 0.15 1.14 -0.75 4.18 4.68 3jr3A1 ILE 212 HB 0.01 -0.00 0.16 -0.04 1.89 2.02 3jr3A1 ILE 212 HG12 -0.00 -0.00 -0.09 -0.04 1.49 1.36 3jr3A1 ILE 212 HG13 0.02 0.01 -0.31 -0.04 1.21 0.89 3jr3A1 ILE 212 HG23 -0.01 -0.03 -0.20 -0.04 0.93 0.65 3jr3A1 ILE 212 HD13 0.06 0.01 -0.21 -0.04 0.88 0.70 3jr3A1 VAL 213 H -0.15 0.89 0.33 -0.55 8.24 8.75 3jr3A1 VAL 213 HA -0.16 0.27 1.03 -0.75 4.13 4.52 3jr3A1 VAL 213 HB -0.41 -0.08 0.30 -0.04 2.12 1.89 3jr3A1 VAL 213 HG13 -0.48 -0.01 -0.09 -0.04 0.97 0.34 3jr3A1 VAL 213 HG23 -1.24 0.02 -0.11 -0.04 0.95 -0.42 3jr3A1 ASN 214 H -0.05 0.64 0.25 -0.55 8.53 8.83 3jr3A1 ASN 214 HA -0.05 -0.09 0.54 -0.75 4.76 4.40 3jr3A1 ASN 214 HB2 -0.04 -0.02 -0.18 -0.04 2.88 2.60 3jr3A1 ASN 214 HB3 -0.02 0.12 -0.18 -0.04 2.79 2.67 3jr3A1 ASN 214 HD21 -0.00 -0.03 -0.45 -0.04 7.03 6.51 3jr3A1 ASN 214 HD22 -0.00 0.34 -0.43 -0.04 7.74 7.60 3jr3A1 LEU 215 H -0.02 0.05 0.03 -0.55 8.37 7.88 3jr3A1 LEU 215 HA -0.00 0.10 0.47 -0.75 4.35 4.16 3jr3A1 LEU 215 HB2 -0.01 -0.05 -0.12 -0.04 1.64 1.41 3jr3A1 LEU 215 HB3 -0.01 -0.01 0.17 -0.04 1.64 1.75 3jr3A1 LEU 215 HG -0.00 0.06 -0.03 -0.04 1.64 1.62 3jr3A1 LEU 215 HD13 0.00 -0.04 -0.16 -0.04 0.93 0.70 3jr3A1 LEU 215 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 3jr3A1 GLY 216 H -0.01 0.60 -0.09 -0.55 8.43 8.39 3jr3A1 GLY 216 HA2 -0.00 0.01 0.18 -0.51 4.01 3.68 3jr3A1 GLY 216 HA3 -0.00 0.13 0.62 -0.51 4.01 4.25 3jr3A1 GLU 217 H -0.00 0.10 0.10 -0.55 8.60 8.25 3jr3A1 GLU 217 HA -0.00 0.05 0.48 -0.75 4.29 4.07 3jr3A1 GLU 217 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 3jr3A1 GLU 217 HB3 -0.01 0.08 0.00 -0.04 1.99 2.03 3jr3A1 GLU 217 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 3jr3A1 GLU 217 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 3jr3A1 THR 218 H 0.01 0.13 0.22 -0.55 8.28 8.09 3jr3A1 THR 218 HA 0.03 0.34 0.72 -0.75 4.39 4.73 3jr3A1 THR 218 HB 0.11 0.19 -0.00 -0.04 4.32 4.57 3jr3A1 THR 218 HG23 0.03 0.02 -0.15 -0.04 1.22 1.07 3jr3A1 PRO 219 HA -0.13 0.10 0.49 -0.51 4.44 4.39 3jr3A1 PRO 219 HB2 -0.63 0.06 -0.01 -0.04 2.28 1.66 3jr3A1 PRO 219 HB3 -0.22 0.02 0.12 -0.04 2.02 1.90 3jr3A1 PRO 219 HG2 0.02 0.15 0.08 -0.04 2.03 2.24 3jr3A1 PRO 219 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.99 3jr3A1 PRO 219 HD2 0.13 0.16 0.20 -0.04 3.68 4.13 3jr3A1 PRO 219 HD3 0.04 0.21 0.20 -0.04 3.65 4.06 3jr3A1 PHE 220 H 0.12 0.03 -0.55 -0.55 8.34 7.39 3jr3A1 PHE 220 HA 0.01 0.26 0.85 -0.75 4.62 4.98 3jr3A1 PHE 220 HB2 -0.01 -0.02 -0.05 -0.04 3.15 3.03 3jr3A1 PHE 220 HB3 -0.01 0.02 0.05 -0.04 3.06 3.08 3jr3A1 PHE 220 HD2 -0.01 -0.02 -0.04 -0.04 7.28 7.17 3jr3A1 PHE 220 HE2 -0.01 0.06 -0.04 -0.04 7.38 7.34 3jr3A1 PHE 220 HZ 0.08 -0.06 -0.15 -0.04 7.32 7.16 3jr3A1 ASP 221 H 0.03 0.39 -0.18 -0.55 8.40 8.09 3jr3A1 ASP 221 HA 0.05 0.04 0.36 -0.75 4.63 4.33 3jr3A1 ASP 221 HB2 0.00 0.08 0.11 -0.04 2.71 2.85 3jr3A1 ASP 221 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 3jr3A1 ASP 222 H 0.01 0.09 -0.39 -0.55 8.40 7.57 3jr3A1 ASP 222 HA 0.01 0.11 0.31 -0.75 4.63 4.31 3jr3A1 ASP 222 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 3jr3A1 ASP 222 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 3jr3A1 ILE 223 H 0.08 0.30 -0.47 -0.55 8.25 7.61 3jr3A1 ILE 223 HA 0.04 0.26 0.93 -0.75 4.18 4.65 3jr3A1 ILE 223 HB 0.06 0.03 0.10 -0.04 1.89 2.04 3jr3A1 ILE 223 HG12 0.21 -0.06 0.00 -0.04 1.49 1.60 3jr3A1 ILE 223 HG13 0.10 0.05 -0.23 -0.04 1.21 1.09 3jr3A1 ILE 223 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 3jr3A1 ILE 223 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.82 3jr3A1 ALA 224 H 0.05 0.28 -0.22 -0.55 8.40 7.96 3jr3A1 ALA 224 HA 0.04 0.02 0.61 -0.75 4.34 4.25 3jr3A1 ALA 224 HB3 0.03 0.02 -0.03 -0.04 1.41 1.38 3jr3A1 THR 225 H 0.04 0.39 0.41 -0.55 8.28 8.58 3jr3A1 THR 225 HA 0.02 0.11 0.62 -0.75 4.39 4.39 3jr3A1 THR 225 HB 0.05 0.02 0.18 -0.04 4.32 4.53 3jr3A1 THR 225 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.17 3jr3A1 LEU 226 H 0.06 0.34 0.24 -0.55 8.37 8.46 3jr3A1 LEU 226 HA -0.03 0.19 0.80 -0.75 4.35 4.55 3jr3A1 LEU 226 HB2 0.22 -0.07 0.07 -0.04 1.64 1.83 3jr3A1 LEU 226 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 3jr3A1 LEU 226 HG 0.10 0.01 -0.36 -0.04 1.64 1.35 3jr3A1 LEU 226 HD13 0.32 -0.01 -0.23 -0.04 0.93 0.98 3jr3A1 LEU 226 HD23 0.03 0.05 -0.01 -0.04 0.89 0.91 3jr3A1 LYS 227 H -0.15 0.26 0.12 -0.55 8.42 8.10 3jr3A1 LYS 227 HA -0.01 0.21 1.03 -0.75 4.32 4.81 3jr3A1 LYS 227 HB2 -0.02 0.05 -0.01 -0.04 1.87 1.85 3jr3A1 LYS 227 HB3 -0.07 0.02 0.12 -0.04 1.79 1.82 3jr3A1 LYS 227 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.32 3jr3A1 LYS 227 HG3 -0.04 -0.07 -0.33 -0.04 1.46 0.97 3jr3A1 LYS 227 HD2 -0.01 0.22 0.07 -0.04 1.69 1.93 3jr3A1 LYS 227 HD3 -0.00 -0.07 0.00 -0.04 1.68 1.57 3jr3A1 LYS 227 HE2 -0.01 -0.03 -0.23 -0.04 2.99 2.68 3jr3A1 LYS 227 HE3 -0.01 -0.06 -0.11 -0.04 2.99 2.76 3jr3A1 TYR 228 H 0.09 0.81 0.33 -0.55 8.29 8.97 3jr3A1 TYR 228 HA -0.02 0.17 0.93 -0.75 4.56 4.89 3jr3A1 TYR 228 HB2 -0.29 -0.05 0.21 -0.04 3.06 2.88 3jr3A1 TYR 228 HB3 -0.02 -0.01 -0.03 -0.04 2.98 2.87 3jr3A1 TYR 228 HD2 -0.01 0.02 -0.16 -0.04 7.15 6.96 3jr3A1 TYR 228 HE2 0.13 0.08 -0.15 -0.04 6.85 6.87 3jr3A1 ASN 229 H 0.00 0.24 0.01 -0.55 8.53 8.24 3jr3A1 ASN 229 HA 0.00 0.35 0.76 -0.75 4.76 5.12 3jr3A1 ASN 229 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 3jr3A1 ASN 229 HB3 0.00 0.01 0.22 -0.04 2.79 2.98 3jr3A1 ASN 229 HD21 -0.00 -0.16 -0.16 -0.04 7.03 6.66 3jr3A1 ASN 229 HD22 -0.01 0.03 -0.10 -0.04 7.74 7.62 3jr3A1 MET 230 H 0.01 0.37 -0.05 -0.55 8.47 8.25 3jr3A1 MET 230 HA 0.02 0.09 0.40 -0.75 4.52 4.28 3jr3A1 MET 230 HB2 0.05 -0.12 0.11 -0.04 2.15 2.14 3jr3A1 MET 230 HB3 0.06 0.21 -0.24 -0.04 2.03 2.02 3jr3A1 MET 230 HG2 0.09 -0.04 -0.39 -0.04 2.63 2.24 3jr3A1 MET 230 HG3 0.09 0.07 -0.28 -0.04 2.56 2.40 3jr3A1 MET 230 HE3 0.09 -0.00 -0.23 -0.04 2.10 1.92 3jr3A1 ASP 231 H 0.02 0.19 0.12 -0.55 8.40 8.19 3jr3A1 ASP 231 HA -0.01 0.07 0.53 -0.75 4.63 4.47 3jr3A1 ASP 231 HB2 0.00 0.13 0.15 -0.04 2.71 2.95 3jr3A1 ASP 231 HB3 0.01 0.04 0.19 -0.04 2.70 2.90 3jr3A1 VAL 232 H -0.02 0.24 0.23 -0.55 8.24 8.13 3jr3A1 VAL 232 HA -0.01 0.15 0.29 -0.75 4.13 3.81 3jr3A1 VAL 232 HB -0.06 0.10 0.12 -0.04 2.12 2.24 3jr3A1 VAL 232 HG13 -0.06 0.00 -0.11 -0.04 0.97 0.77 3jr3A1 VAL 232 HG23 -0.08 0.00 -0.14 -0.04 0.95 0.69 3jr3A1 VAL 233 H -0.02 0.11 -0.03 -0.55 8.24 7.76 3jr3A1 VAL 233 HA -0.02 0.04 0.57 -0.75 4.13 3.97 3jr3A1 VAL 233 HB -0.01 0.03 0.11 -0.04 2.12 2.20 3jr3A1 VAL 233 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.89 3jr3A1 VAL 233 HG23 -0.04 -0.03 0.09 -0.04 0.95 0.94 3jr3A1 GLU 234 H 0.01 0.04 -0.28 -0.55 8.60 7.83 3jr3A1 GLU 234 HA -0.01 0.11 0.48 -0.75 4.29 4.11 3jr3A1 GLU 234 HB2 0.01 -0.01 0.08 -0.04 2.09 2.12 3jr3A1 GLU 234 HB3 0.03 0.01 0.09 -0.04 1.99 2.07 3jr3A1 GLU 234 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 3jr3A1 GLU 234 HG3 0.02 0.08 -0.17 -0.04 2.34 2.22 3jr3A1 PHE 235 H 0.12 0.36 -0.27 -0.55 8.34 8.00 3jr3A1 PHE 235 HA -0.14 0.11 0.37 -0.75 4.62 4.21 3jr3A1 PHE 235 HB2 -0.15 0.01 -0.02 -0.04 3.15 2.95 3jr3A1 PHE 235 HB3 -0.15 0.06 0.11 -0.04 3.06 3.05 3jr3A1 PHE 235 HD2 -0.37 0.01 -0.12 -0.04 7.28 6.76 3jr3A1 PHE 235 HE2 -1.17 0.02 -0.12 -0.04 7.38 6.07 3jr3A1 PHE 235 HZ -2.41 0.04 -0.12 -0.04 7.32 4.79 3jr3A1 ALA 236 H 0.06 0.41 -0.20 -0.55 8.40 8.11 3jr3A1 ALA 236 HA -0.18 0.04 0.34 -0.75 4.34 3.79 3jr3A1 ALA 236 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3jr3A1 ARG 237 H -0.06 0.43 -0.26 -0.55 8.46 8.02 3jr3A1 ARG 237 HA -0.05 0.04 0.38 -0.75 4.34 3.95 3jr3A1 ARG 237 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 3jr3A1 ARG 237 HB3 -0.04 0.11 0.13 -0.04 1.80 1.95 3jr3A1 ARG 237 HG2 -0.04 0.02 -0.08 -0.04 1.67 1.54 3jr3A1 ARG 237 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 3jr3A1 ARG 237 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 3jr3A1 ARG 237 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.10 3jr3A1 ARG 238 H -0.15 0.47 -0.18 -0.55 8.46 8.05 3jr3A1 ARG 238 HA -0.09 0.03 0.49 -0.75 4.34 4.01 3jr3A1 ARG 238 HB2 -0.25 0.08 0.14 -0.04 1.90 1.82 3jr3A1 ARG 238 HB3 -0.13 -0.00 0.02 -0.04 1.80 1.64 3jr3A1 ARG 238 HG2 -0.06 -0.04 0.05 -0.04 1.67 1.58 3jr3A1 ARG 238 HG3 -0.03 0.08 0.00 -0.04 1.67 1.68 3jr3A1 ARG 238 HD2 -0.04 -0.06 0.02 -0.04 3.22 3.10 3jr3A1 ARG 238 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.11 3jr3A1 VAL 239 H -0.39 0.52 -0.13 -0.55 8.24 7.68 3jr3A1 VAL 239 HA -0.19 -0.00 0.42 -0.75 4.13 3.61 3jr3A1 VAL 239 HB -0.29 0.07 0.11 -0.04 2.12 1.96 3jr3A1 VAL 239 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.79 3jr3A1 VAL 239 HG23 -0.96 0.03 -0.06 -0.04 0.95 -0.08 3jr3A1 MET 240 H -0.11 0.51 -0.15 -0.55 8.47 8.17 3jr3A1 MET 240 HA -0.04 -0.04 0.39 -0.75 4.52 4.08 3jr3A1 MET 240 HB2 -0.05 0.07 0.17 -0.04 2.15 2.29 3jr3A1 MET 240 HB3 -0.03 0.24 0.02 -0.04 2.03 2.21 3jr3A1 MET 240 HG2 -0.02 -0.05 -0.06 -0.04 2.63 2.46 3jr3A1 MET 240 HG3 -0.04 -0.02 0.03 -0.04 2.56 2.48 3jr3A1 MET 240 HE3 -0.01 0.03 -0.10 -0.04 2.10 1.98 3jr3A1 GLU 241 H -0.06 0.43 -0.14 -0.55 8.60 8.28 3jr3A1 GLU 241 HA -0.03 0.09 0.47 -0.75 4.29 4.07 3jr3A1 GLU 241 HB2 -0.05 0.04 0.19 -0.04 2.09 2.23 3jr3A1 GLU 241 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.86 3jr3A1 GLU 241 HG2 -0.03 0.12 0.09 -0.04 2.34 2.48 3jr3A1 GLU 241 HG3 -0.03 -0.08 0.00 -0.04 2.34 2.19 3jr3A1 GLU 242 H -0.05 0.59 -0.06 -0.55 8.60 8.52 3jr3A1 GLU 242 HA -0.01 0.10 0.61 -0.75 4.29 4.23 3jr3A1 GLU 242 HB2 -0.03 0.07 0.09 -0.04 2.09 2.18 3jr3A1 GLU 242 HB3 -0.00 -0.10 0.04 -0.04 1.99 1.89 3jr3A1 GLU 242 HG2 -0.03 0.08 0.07 -0.04 2.34 2.41 3jr3A1 GLU 242 HG3 -0.01 -0.12 0.06 -0.04 2.34 2.23 3jr3A1 GLY 243 H -0.03 0.62 -0.11 -0.55 8.43 8.36 3jr3A1 GLY 243 HA2 -0.01 0.06 0.60 -0.51 4.01 4.15 3jr3A1 GLY 243 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 3jr3A1 GLY 244 H -0.02 0.18 -0.57 -0.55 8.43 7.48 3jr3A1 GLY 244 HA2 -0.01 0.07 0.24 -0.51 4.01 3.79 3jr3A1 GLY 244 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.80 3jr3A1 ILE 245 H -0.02 0.25 -0.07 -0.55 8.25 7.87 3jr3A1 ILE 245 HA -0.01 0.12 0.77 -0.75 4.18 4.31 3jr3A1 ILE 245 HB -0.01 -0.08 0.03 -0.04 1.89 1.78 3jr3A1 ILE 245 HG12 -0.00 0.04 -0.12 -0.04 1.49 1.37 3jr3A1 ILE 245 HG13 -0.01 0.09 -0.37 -0.04 1.21 0.89 3jr3A1 ILE 245 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3jr3A1 ILE 245 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.65 3jr3A1 SER 246 H -0.00 0.11 0.02 -0.55 8.46 8.04 3jr3A1 SER 246 HA -0.00 0.07 0.03 -0.75 4.49 3.84 3jr3A1 SER 246 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 3jr3A1 SER 246 HB3 -0.00 0.03 0.06 -0.04 3.93 3.99