============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 10 0.840 1.343 -8.540 3.449 -99.200 -91.000 TYR 11 0.840 7.680 -5.132 -4.781 -99.200 -91.000 PHE 17 1.000 1.606 -16.620 -3.989 -99.200 -91.000 TYR 30 0.840 0.075 -6.282 -7.245 -99.200 -91.000 TYR 31 0.840 -5.718 -4.455 -1.558 -99.200 -91.000 TRP 60 1.040 -4.954 1.335 11.013 -99.200 -91.000 TRP6 60 1.020 -4.641 3.523 10.195 -99.200 -91.000 PHE 66 1.000 -10.232 7.272 -1.026 -99.200 -91.000 TRP 83 1.040 -5.871 3.815 -0.189 -99.200 -91.000 TRP6 83 1.020 -5.014 1.758 0.571 -99.200 -91.000 TRP 87 1.040 -11.136 3.120 -3.058 -99.200 -91.000 TRP6 87 1.020 -11.651 2.106 -0.991 -99.200 -91.000 HIS 90 0.900 -11.215 -2.766 -0.581 -99.200 -91.000 PHE 94 1.000 -15.916 -6.280 -11.134 -99.200 -91.000 HIS 95 0.900 -15.701 -15.064 -5.271 -99.200 -91.000 PHE 117 1.000 7.162 9.524 0.574 -99.200 -91.000 HIS 124 0.900 16.169 0.532 13.291 -99.200 -91.000 HIS 125 0.900 22.300 -2.598 9.964 -99.200 -91.000 HIS 126 0.900 16.390 -2.238 3.037 -99.200 -91.000 HIS 127 0.900 22.649 -0.795 0.425 -99.200 -91.000 HIS 128 0.900 22.337 6.508 5.684 -99.200 -91.000 HIS 129 0.900 26.917 5.771 0.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpuA3 MET 1 HA -0.06 -0.02 0.14 -0.75 4.52 3.83 2jpuA3 MET 1 HB2 0.09 -0.03 0.01 -0.04 2.15 2.17 2jpuA3 MET 1 HB3 0.04 0.01 0.02 -0.04 2.03 2.06 2jpuA3 MET 1 HG2 0.03 -0.08 -0.37 -0.04 2.63 2.17 2jpuA3 MET 1 HG3 0.04 0.01 -0.08 -0.04 2.56 2.49 2jpuA3 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 2jpuA3 SER 2 H 0.08 0.19 -0.03 -0.55 8.46 8.14 2jpuA3 SER 2 HA -0.02 0.19 0.90 -0.75 4.49 4.80 2jpuA3 SER 2 HB2 0.04 0.04 0.18 -0.04 3.95 4.17 2jpuA3 SER 2 HB3 -0.00 -0.10 0.05 -0.04 3.93 3.83 2jpuA3 ILE 3 H 0.03 0.32 -0.05 -0.55 8.25 8.00 2jpuA3 ILE 3 HA 0.09 0.14 0.77 -0.75 4.18 4.42 2jpuA3 ILE 3 HB 0.07 -0.02 0.04 -0.04 1.89 1.94 2jpuA3 ILE 3 HG12 0.03 -0.00 -0.00 -0.04 1.49 1.48 2jpuA3 ILE 3 HG13 0.03 0.01 -0.24 -0.04 1.21 0.97 2jpuA3 ILE 3 HG23 0.10 0.02 -0.18 -0.04 0.93 0.83 2jpuA3 ILE 3 HD13 0.04 0.01 -0.06 -0.04 0.88 0.83 2jpuA3 SER 4 H 0.07 0.16 0.07 -0.55 8.46 8.21 2jpuA3 SER 4 HA 0.03 -0.03 0.34 -0.75 4.49 4.08 2jpuA3 SER 4 HB2 0.01 0.15 0.02 -0.04 3.95 4.09 2jpuA3 SER 4 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2jpuA3 THR 5 H 0.00 0.04 -0.05 -0.55 8.28 7.72 2jpuA3 THR 5 HA -0.01 0.25 0.40 -0.75 4.39 4.28 2jpuA3 THR 5 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 2jpuA3 THR 5 HG23 -0.02 0.05 -0.09 -0.04 1.22 1.12 2jpuA3 SER 6 H 0.01 0.24 0.16 -0.55 8.46 8.32 2jpuA3 SER 6 HA -0.09 0.13 0.34 -0.75 4.49 4.12 2jpuA3 SER 6 HB2 0.10 -0.03 0.10 -0.04 3.95 4.08 2jpuA3 SER 6 HB3 0.22 0.04 0.07 -0.04 3.93 4.22 2jpuA3 ALA 7 H 0.05 0.09 -0.24 -0.55 8.40 7.76 2jpuA3 ALA 7 HA 0.18 0.09 0.43 -0.75 4.34 4.29 2jpuA3 ALA 7 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2jpuA3 GLU 8 H 0.03 0.07 -0.22 -0.55 8.60 7.93 2jpuA3 GLU 8 HA 0.10 0.06 0.37 -0.75 4.29 4.07 2jpuA3 GLU 8 HB2 0.02 0.08 0.05 -0.04 2.09 2.21 2jpuA3 GLU 8 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 2jpuA3 GLU 8 HG2 -0.04 -0.08 0.03 -0.04 2.34 2.20 2jpuA3 GLU 8 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.27 2jpuA3 VAL 9 H 0.01 0.55 -0.32 -0.55 8.24 7.93 2jpuA3 VAL 9 HA -0.01 0.05 0.37 -0.75 4.13 3.78 2jpuA3 VAL 9 HB -0.25 0.05 0.13 -0.04 2.12 2.00 2jpuA3 VAL 9 HG13 -0.20 -0.01 -0.13 -0.04 0.97 0.59 2jpuA3 VAL 9 HG23 -0.06 0.07 -0.16 -0.04 0.95 0.75 2jpuA3 TYR 10 H 0.02 0.74 0.02 -0.55 8.29 8.52 2jpuA3 TYR 10 HA 0.09 0.01 0.38 -0.75 4.56 4.28 2jpuA3 TYR 10 HB2 0.10 0.03 0.14 -0.04 3.06 3.29 2jpuA3 TYR 10 HB3 0.10 0.29 0.05 -0.04 2.98 3.37 2jpuA3 TYR 10 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.08 2jpuA3 TYR 10 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 2jpuA3 TYR 11 H 0.31 0.56 -0.24 -0.55 8.29 8.38 2jpuA3 TYR 11 HA 0.18 -0.01 0.38 -0.75 4.56 4.36 2jpuA3 TYR 11 HB2 0.11 0.04 0.09 -0.04 3.06 3.26 2jpuA3 TYR 11 HB3 0.08 0.07 0.09 -0.04 2.98 3.18 2jpuA3 TYR 11 HD2 0.08 0.01 -0.08 -0.04 7.15 7.12 2jpuA3 TYR 11 HE2 0.02 0.03 -0.01 -0.04 6.85 6.84 2jpuA3 GLU 12 H 0.18 0.51 -0.27 -0.55 8.60 8.48 2jpuA3 GLU 12 HA 0.02 0.03 0.49 -0.75 4.29 4.07 2jpuA3 GLU 12 HB2 0.09 0.05 0.14 -0.04 2.09 2.33 2jpuA3 GLU 12 HB3 0.05 0.13 0.21 -0.04 1.99 2.33 2jpuA3 GLU 12 HG2 -0.00 -0.02 -0.19 -0.04 2.34 2.08 2jpuA3 GLU 12 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2jpuA3 GLU 13 H 0.08 0.68 -0.05 -0.55 8.60 8.77 2jpuA3 GLU 13 HA -0.02 0.02 0.44 -0.75 4.29 3.97 2jpuA3 GLU 13 HB2 0.19 0.09 0.13 -0.04 2.09 2.47 2jpuA3 GLU 13 HB3 0.29 -0.06 0.02 -0.04 1.99 2.19 2jpuA3 GLU 13 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2jpuA3 GLU 13 HG3 0.02 0.21 0.02 -0.04 2.34 2.55 2jpuA3 ALA 14 H 0.13 0.53 -0.33 -0.55 8.40 8.17 2jpuA3 ALA 14 HA 0.21 -0.05 0.57 -0.75 4.34 4.31 2jpuA3 ALA 14 HB3 0.15 0.05 0.14 -0.04 1.41 1.70 2jpuA3 GLU 15 H -0.07 0.47 -0.19 -0.55 8.60 8.26 2jpuA3 GLU 15 HA -0.04 0.01 0.46 -0.75 4.29 3.96 2jpuA3 GLU 15 HB2 -0.07 0.18 0.22 -0.04 2.09 2.39 2jpuA3 GLU 15 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.90 2jpuA3 GLU 15 HG2 -0.44 0.19 0.11 -0.04 2.34 2.16 2jpuA3 GLU 15 HG3 -0.17 -0.03 0.02 -0.04 2.34 2.11 2jpuA3 GLU 16 H -0.03 0.60 -0.12 -0.55 8.60 8.50 2jpuA3 GLU 16 HA -0.09 0.05 0.45 -0.75 4.29 3.95 2jpuA3 GLU 16 HB2 -0.25 0.12 0.25 -0.04 2.09 2.16 2jpuA3 GLU 16 HB3 -0.28 -0.03 0.03 -0.04 1.99 1.66 2jpuA3 GLU 16 HG2 -0.06 0.35 -0.11 -0.04 2.34 2.47 2jpuA3 GLU 16 HG3 -0.12 -0.05 -0.05 -0.04 2.34 2.09 2jpuA3 PHE 17 H 0.04 0.73 -0.03 -0.55 8.34 8.52 2jpuA3 PHE 17 HA -0.00 0.05 0.48 -0.75 4.62 4.40 2jpuA3 PHE 17 HB2 0.00 0.10 0.15 -0.04 3.15 3.36 2jpuA3 PHE 17 HB3 -0.00 -0.08 0.08 -0.04 3.06 3.02 2jpuA3 PHE 17 HD2 0.00 0.07 -0.06 -0.04 7.28 7.26 2jpuA3 PHE 17 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 2jpuA3 PHE 17 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 2jpuA3 LEU 18 H 0.11 0.50 -0.27 -0.55 8.37 8.17 2jpuA3 LEU 18 HA 0.08 -0.01 0.44 -0.75 4.35 4.10 2jpuA3 LEU 18 HB2 0.07 0.08 0.13 -0.04 1.64 1.87 2jpuA3 LEU 18 HB3 0.02 0.14 0.16 -0.04 1.64 1.92 2jpuA3 LEU 18 HG 0.02 0.03 -0.11 -0.04 1.64 1.54 2jpuA3 LEU 18 HD13 0.05 -0.03 -0.00 -0.04 0.93 0.90 2jpuA3 LEU 18 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2jpuA3 SER 19 H 0.01 0.42 -0.35 -0.55 8.46 8.00 2jpuA3 SER 19 HA 0.01 0.06 0.53 -0.75 4.49 4.34 2jpuA3 SER 19 HB2 -0.03 0.13 0.13 -0.04 3.95 4.14 2jpuA3 SER 19 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 2jpuA3 LYS 20 H 0.02 0.19 -0.31 -0.55 8.42 7.77 2jpuA3 LYS 20 HA 0.01 0.09 0.59 -0.75 4.32 4.25 2jpuA3 LYS 20 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 2jpuA3 LYS 20 HB3 0.12 0.03 0.17 -0.04 1.79 2.07 2jpuA3 LYS 20 HG2 0.11 -0.07 0.00 -0.04 1.46 1.45 2jpuA3 LYS 20 HG3 0.06 0.01 -0.04 -0.04 1.46 1.45 2jpuA3 LYS 20 HD2 0.01 0.06 0.10 -0.04 1.69 1.82 2jpuA3 LYS 20 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2jpuA3 LYS 20 HE2 0.04 -0.04 0.00 -0.04 2.99 2.96 2jpuA3 LYS 20 HE3 0.03 0.00 0.02 -0.04 2.99 3.01 2jpuA3 GLY 21 H 0.05 0.20 -0.48 -0.55 8.43 7.65 2jpuA3 GLY 21 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 2jpuA3 GLY 21 HA3 0.03 0.14 0.68 -0.51 4.01 4.35 2jpuA3 ASP 22 H 0.09 0.65 0.10 -0.55 8.40 8.69 2jpuA3 ASP 22 HA 0.03 0.18 0.98 -0.75 4.63 5.06 2jpuA3 ASP 22 HB2 0.10 0.14 -0.05 -0.04 2.71 2.86 2jpuA3 ASP 22 HB3 0.14 -0.04 0.14 -0.04 2.70 2.90 2jpuA3 LEU 23 H 0.00 0.29 0.13 -0.55 8.37 8.24 2jpuA3 LEU 23 HA 0.03 0.15 0.57 -0.75 4.35 4.36 2jpuA3 LEU 23 HB2 0.00 0.09 0.08 -0.04 1.64 1.77 2jpuA3 LEU 23 HB3 0.02 0.00 -0.01 -0.04 1.64 1.62 2jpuA3 LEU 23 HG 0.02 0.06 -0.10 -0.04 1.64 1.58 2jpuA3 LEU 23 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 2jpuA3 LEU 23 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 2jpuA3 VAL 24 H -0.05 0.07 -0.01 -0.55 8.24 7.70 2jpuA3 VAL 24 HA -0.09 0.23 0.47 -0.75 4.13 3.98 2jpuA3 VAL 24 HB -0.10 -0.07 0.14 -0.04 2.12 2.05 2jpuA3 VAL 24 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.74 2jpuA3 VAL 24 HG23 -0.05 0.10 0.07 -0.04 0.95 1.02 2jpuA3 GLN 25 H -0.19 0.11 -0.07 -0.55 8.47 7.77 2jpuA3 GLN 25 HA -0.30 0.11 0.38 -0.75 4.36 3.80 2jpuA3 GLN 25 HB2 -0.79 0.03 0.04 -0.04 2.15 1.39 2jpuA3 GLN 25 HB3 -1.01 0.06 0.01 -0.04 2.02 1.05 2jpuA3 GLN 25 HG2 -0.28 0.04 0.00 -0.04 2.40 2.12 2jpuA3 GLN 25 HG3 -0.23 -0.08 0.04 -0.04 2.39 2.08 2jpuA3 GLN 25 HE21 -0.10 -0.07 0.02 -0.04 6.97 6.78 2jpuA3 GLN 25 HE22 0.03 0.07 -0.00 -0.04 7.69 7.75 2jpuA3 ALA 26 H -0.16 0.15 -0.41 -0.55 8.40 7.43 2jpuA3 ALA 26 HA 0.02 0.05 0.43 -0.75 4.34 4.10 2jpuA3 ALA 26 HB3 0.11 0.05 0.09 -0.04 1.41 1.62 2jpuA3 CYS 27 H -0.17 0.34 -0.46 -0.55 8.50 7.67 2jpuA3 CYS 27 HA -1.09 0.01 0.34 -0.75 4.58 3.09 2jpuA3 CYS 27 HB2 -0.09 0.21 0.18 -0.04 2.97 3.24 2jpuA3 CYS 27 HB3 -0.21 0.11 0.17 -0.04 2.97 3.00 2jpuA3 GLU 28 H -0.26 0.33 -0.25 -0.55 8.60 7.86 2jpuA3 GLU 28 HA -0.14 0.04 0.39 -0.75 4.29 3.82 2jpuA3 GLU 28 HB2 -0.18 0.01 0.12 -0.04 2.09 2.00 2jpuA3 GLU 28 HB3 -0.15 0.14 0.10 -0.04 1.99 2.04 2jpuA3 GLU 28 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 2jpuA3 GLU 28 HG3 -0.07 -0.01 0.05 -0.04 2.34 2.27 2jpuA3 LYS 29 H -0.19 0.34 -0.39 -0.55 8.42 7.63 2jpuA3 LYS 29 HA 0.08 0.02 0.38 -0.75 4.32 4.04 2jpuA3 LYS 29 HB2 0.06 0.12 0.21 -0.04 1.87 2.23 2jpuA3 LYS 29 HB3 0.20 0.20 0.08 -0.04 1.79 2.23 2jpuA3 LYS 29 HG2 -0.02 0.20 0.01 -0.04 1.46 1.61 2jpuA3 LYS 29 HG3 0.34 -0.04 -0.23 -0.04 1.46 1.49 2jpuA3 LYS 29 HD2 0.32 -0.02 0.02 -0.04 1.69 1.97 2jpuA3 LYS 29 HD3 0.23 -0.04 -0.02 -0.04 1.68 1.81 2jpuA3 LYS 29 HE2 0.11 0.00 -0.05 -0.04 2.99 3.01 2jpuA3 LYS 29 HE3 0.47 0.00 -0.05 -0.04 2.99 3.37 2jpuA3 TYR 30 H -0.22 0.53 0.01 -0.55 8.29 8.05 2jpuA3 TYR 30 HA 0.17 0.02 0.31 -0.75 4.56 4.31 2jpuA3 TYR 30 HB2 0.17 -0.03 0.04 -0.04 3.06 3.21 2jpuA3 TYR 30 HB3 0.08 0.02 0.08 -0.04 2.98 3.12 2jpuA3 TYR 30 HD2 0.06 -0.03 -0.25 -0.04 7.15 6.89 2jpuA3 TYR 30 HE2 0.02 -0.04 -0.12 -0.04 6.85 6.67 2jpuA3 TYR 31 H -0.16 0.32 -0.54 -0.55 8.29 7.36 2jpuA3 TYR 31 HA 0.09 0.05 0.54 -0.75 4.56 4.48 2jpuA3 TYR 31 HB2 -0.13 0.03 0.09 -0.04 3.06 3.00 2jpuA3 TYR 31 HB3 -0.19 0.11 0.19 -0.04 2.98 3.05 2jpuA3 TYR 31 HD2 -0.10 0.04 0.03 -0.04 7.15 7.07 2jpuA3 TYR 31 HE2 -0.08 0.01 -0.10 -0.04 6.85 6.64 2jpuA3 LYS 32 H -0.09 0.64 -0.04 -0.55 8.42 8.38 2jpuA3 LYS 32 HA -0.48 0.00 0.39 -0.75 4.32 3.48 2jpuA3 LYS 32 HB2 -0.59 0.16 0.17 -0.04 1.87 1.57 2jpuA3 LYS 32 HB3 -0.81 -0.07 0.05 -0.04 1.79 0.93 2jpuA3 LYS 32 HG2 -0.12 -0.06 0.04 -0.04 1.46 1.28 2jpuA3 LYS 32 HG3 0.05 0.12 0.11 -0.04 1.46 1.70 2jpuA3 LYS 32 HD2 -0.07 0.04 -0.03 -0.04 1.69 1.58 2jpuA3 LYS 32 HD3 -0.17 -0.03 0.01 -0.04 1.68 1.44 2jpuA3 LYS 32 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 2jpuA3 LYS 32 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 2jpuA3 ALA 33 H -0.07 0.44 -0.38 -0.55 8.40 7.84 2jpuA3 ALA 33 HA 0.13 -0.01 0.42 -0.75 4.34 4.12 2jpuA3 ALA 33 HB3 0.24 0.05 0.07 -0.04 1.41 1.72 2jpuA3 ALA 34 H 0.02 0.43 -0.45 -0.55 8.40 7.86 2jpuA3 ALA 34 HA 0.12 0.02 0.43 -0.75 4.34 4.16 2jpuA3 ALA 34 HB3 0.19 0.07 0.11 -0.04 1.41 1.73 2jpuA3 GLU 35 H -0.03 0.34 -0.17 -0.55 8.60 8.20 2jpuA3 GLU 35 HA 0.07 0.04 0.33 -0.75 4.29 3.98 2jpuA3 GLU 35 HB2 -0.10 0.08 0.08 -0.04 2.09 2.10 2jpuA3 GLU 35 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 2jpuA3 GLU 35 HG2 0.13 -0.01 -0.02 -0.04 2.34 2.40 2jpuA3 GLU 35 HG3 -0.43 0.11 0.11 -0.04 2.34 2.09 2jpuA3 GLU 36 H -0.08 0.50 -0.19 -0.55 8.60 8.28 2jpuA3 GLU 36 HA -0.18 0.05 0.39 -0.75 4.29 3.80 2jpuA3 GLU 36 HB2 0.04 0.09 0.07 -0.04 2.09 2.24 2jpuA3 GLU 36 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 2jpuA3 GLU 36 HG2 -0.07 0.23 0.07 -0.04 2.34 2.53 2jpuA3 GLU 36 HG3 0.25 -0.07 -0.03 -0.04 2.34 2.45 2jpuA3 ALA 37 H -0.03 0.43 -0.27 -0.55 8.40 7.99 2jpuA3 ALA 37 HA -0.05 -0.04 0.33 -0.75 4.34 3.83 2jpuA3 ALA 37 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2jpuA3 ILE 38 H -0.15 0.57 -0.16 -0.55 8.25 7.96 2jpuA3 ILE 38 HA -0.19 0.03 0.39 -0.75 4.18 3.65 2jpuA3 ILE 38 HB -0.63 0.10 0.12 -0.04 1.89 1.44 2jpuA3 ILE 38 HG12 -0.07 0.22 0.08 -0.04 1.49 1.68 2jpuA3 ILE 38 HG13 -0.61 -0.04 -0.02 -0.04 1.21 0.50 2jpuA3 ILE 38 HG23 -0.57 0.01 -0.11 -0.04 0.93 0.21 2jpuA3 ILE 38 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.71 2jpuA3 LYS 39 H -0.44 0.43 -0.28 -0.55 8.42 7.58 2jpuA3 LYS 39 HA -0.92 -0.02 0.38 -0.75 4.32 3.01 2jpuA3 LYS 39 HB2 -1.01 -0.00 0.11 -0.04 1.87 0.93 2jpuA3 LYS 39 HB3 -0.46 0.21 0.22 -0.04 1.79 1.72 2jpuA3 LYS 39 HG2 -0.38 0.01 -0.21 -0.04 1.46 0.84 2jpuA3 LYS 39 HG3 -1.43 -0.05 0.01 -0.04 1.46 -0.04 2jpuA3 LYS 39 HD2 -0.25 0.01 -0.02 -0.04 1.69 1.40 2jpuA3 LYS 39 HD3 -0.84 -0.05 -0.01 -0.04 1.68 0.74 2jpuA3 LYS 39 HE2 -0.29 0.02 0.07 -0.04 2.99 2.76 2jpuA3 LYS 39 HE3 -0.17 0.01 -0.00 -0.04 2.99 2.78 2jpuA3 LEU 40 H -0.21 0.60 -0.05 -0.55 8.37 8.16 2jpuA3 LEU 40 HA -0.08 -0.00 0.41 -0.75 4.35 3.92 2jpuA3 LEU 40 HB2 -0.08 0.13 0.22 -0.04 1.64 1.87 2jpuA3 LEU 40 HB3 -0.05 0.01 -0.01 -0.04 1.64 1.55 2jpuA3 LEU 40 HG -0.05 0.01 0.05 -0.04 1.64 1.61 2jpuA3 LEU 40 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.74 2jpuA3 LEU 40 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 2jpuA3 LEU 41 H -0.09 0.56 -0.15 -0.55 8.37 8.15 2jpuA3 LEU 41 HA 0.00 0.03 0.37 -0.75 4.35 3.99 2jpuA3 LEU 41 HB2 -0.06 0.15 0.17 -0.04 1.64 1.86 2jpuA3 LEU 41 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 2jpuA3 LEU 41 HG 0.14 0.00 0.02 -0.04 1.64 1.76 2jpuA3 LEU 41 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.91 2jpuA3 LEU 41 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.92 2jpuA3 VAL 42 H -0.09 0.49 -0.21 -0.55 8.24 7.88 2jpuA3 VAL 42 HA 0.02 -0.01 0.34 -0.75 4.13 3.72 2jpuA3 VAL 42 HB 0.08 0.15 0.13 -0.04 2.12 2.44 2jpuA3 VAL 42 HG13 0.24 -0.04 -0.02 -0.04 0.97 1.12 2jpuA3 VAL 42 HG23 -0.04 0.09 0.00 -0.04 0.95 0.96 2jpuA3 ILE 43 H -0.00 0.51 -0.19 -0.55 8.25 8.02 2jpuA3 ILE 43 HA 0.10 -0.00 0.38 -0.75 4.18 3.90 2jpuA3 ILE 43 HB 0.01 0.08 0.19 -0.04 1.89 2.12 2jpuA3 ILE 43 HG12 0.22 -0.06 -0.00 -0.04 1.49 1.61 2jpuA3 ILE 43 HG13 0.05 0.31 0.07 -0.04 1.21 1.61 2jpuA3 ILE 43 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.83 2jpuA3 ILE 43 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.79 2jpuA3 GLU 44 H 0.00 0.50 0.02 -0.55 8.60 8.57 2jpuA3 GLU 44 HA 0.01 0.10 0.40 -0.75 4.29 4.04 2jpuA3 GLU 44 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 2jpuA3 GLU 44 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.97 2jpuA3 GLU 44 HG2 -0.01 0.28 0.12 -0.04 2.34 2.70 2jpuA3 GLU 44 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.27 2jpuA3 ASN 45 H 0.01 0.36 -0.15 -0.55 8.53 8.21 2jpuA3 ASN 45 HA 0.01 0.13 0.70 -0.75 4.76 4.84 2jpuA3 ASN 45 HB2 0.02 0.15 0.07 -0.04 2.88 3.08 2jpuA3 ASN 45 HB3 0.01 -0.08 0.03 -0.04 2.79 2.72 2jpuA3 ASN 45 HD21 0.02 0.49 0.20 -0.04 7.03 7.70 2jpuA3 ASN 45 HD22 0.02 -0.05 0.03 -0.04 7.74 7.69 2jpuA3 ASN 46 H 0.02 0.10 -0.62 -0.55 8.53 7.49 2jpuA3 ASN 46 HA 0.03 0.09 0.36 -0.75 4.76 4.50 2jpuA3 ASN 46 HB2 0.01 0.12 -0.18 -0.04 2.88 2.79 2jpuA3 ASN 46 HB3 0.01 0.08 0.12 -0.04 2.79 2.96 2jpuA3 ASN 46 HD21 0.02 0.16 0.03 -0.04 7.03 7.19 2jpuA3 ASN 46 HD22 0.01 -0.07 -0.02 -0.04 7.74 7.62 2jpuA3 LEU 47 H 0.04 0.45 0.11 -0.55 8.37 8.42 2jpuA3 LEU 47 HA 0.00 0.17 0.85 -0.75 4.35 4.62 2jpuA3 LEU 47 HB2 0.03 -0.02 0.25 -0.04 1.64 1.87 2jpuA3 LEU 47 HB3 -0.00 -0.09 0.13 -0.04 1.64 1.64 2jpuA3 LEU 47 HG 0.02 0.09 0.00 -0.04 1.64 1.71 2jpuA3 LEU 47 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2jpuA3 LEU 47 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 2jpuA3 LYS 48 H -0.00 0.47 0.10 -0.55 8.42 8.44 2jpuA3 LYS 48 HA -0.01 0.06 0.21 -0.75 4.32 3.82 2jpuA3 LYS 48 HB2 -0.01 0.14 0.10 -0.04 1.87 2.06 2jpuA3 LYS 48 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 2jpuA3 LYS 48 HG2 -0.02 -0.03 -0.10 -0.04 1.46 1.27 2jpuA3 LYS 48 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 2jpuA3 LYS 48 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2jpuA3 LYS 48 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2jpuA3 LYS 48 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jpuA3 LYS 48 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jpuA3 GLU 49 H -0.02 0.11 -0.21 -0.55 8.60 7.93 2jpuA3 GLU 49 HA -0.03 0.12 0.35 -0.75 4.29 3.98 2jpuA3 GLU 49 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 2jpuA3 GLU 49 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.91 2jpuA3 GLU 49 HG2 -0.03 0.02 -0.05 -0.04 2.34 2.24 2jpuA3 GLU 49 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 2jpuA3 ILE 50 H -0.03 0.23 -0.46 -0.55 8.25 7.44 2jpuA3 ILE 50 HA -0.07 0.16 0.68 -0.75 4.18 4.20 2jpuA3 ILE 50 HB -0.00 0.12 0.14 -0.04 1.89 2.10 2jpuA3 ILE 50 HG12 -0.02 -0.10 -0.06 -0.04 1.49 1.26 2jpuA3 ILE 50 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.17 2jpuA3 ILE 50 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.71 2jpuA3 ILE 50 HD13 -0.04 0.03 -0.18 -0.04 0.88 0.65 2jpuA3 THR 51 H -0.04 0.62 0.12 -0.55 8.28 8.42 2jpuA3 THR 51 HA -0.19 0.02 0.22 -0.75 4.39 3.68 2jpuA3 THR 51 HB -0.05 0.03 -0.04 -0.04 4.32 4.22 2jpuA3 THR 51 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 2jpuA3 ASN 52 H -0.06 0.45 -0.26 -0.55 8.53 8.11 2jpuA3 ASN 52 HA -0.07 0.09 0.43 -0.75 4.76 4.46 2jpuA3 ASN 52 HB2 -0.04 -0.02 0.08 -0.04 2.88 2.86 2jpuA3 ASN 52 HB3 -0.04 0.05 0.09 -0.04 2.79 2.85 2jpuA3 ASN 52 HD21 -0.04 0.62 0.16 -0.04 7.03 7.74 2jpuA3 ASN 52 HD22 -0.04 0.02 0.04 -0.04 7.74 7.72 2jpuA3 ASN 53 H -0.10 0.36 -0.45 -0.55 8.53 7.79 2jpuA3 ASN 53 HA -0.08 0.11 0.59 -0.75 4.76 4.63 2jpuA3 ASN 53 HB2 -0.10 0.20 0.18 -0.04 2.88 3.12 2jpuA3 ASN 53 HB3 -0.09 -0.08 0.06 -0.04 2.79 2.64 2jpuA3 ASN 53 HD21 -0.05 0.30 0.12 -0.04 7.03 7.35 2jpuA3 ASN 53 HD22 -0.04 -0.07 0.03 -0.04 7.74 7.63 2jpuA3 VAL 54 H -0.20 0.33 -0.32 -0.55 8.24 7.50 2jpuA3 VAL 54 HA -0.27 0.03 0.57 -0.75 4.13 3.70 2jpuA3 VAL 54 HB -0.43 0.17 0.01 -0.04 2.12 1.82 2jpuA3 VAL 54 HG13 -0.88 -0.02 -0.08 -0.04 0.97 -0.05 2jpuA3 VAL 54 HG23 -0.69 0.05 -0.11 -0.04 0.95 0.16 2jpuA3 LYS 55 H -0.13 0.19 -0.54 -0.55 8.42 7.38 2jpuA3 LYS 55 HA -0.10 0.09 0.28 -0.75 4.32 3.84 2jpuA3 LYS 55 HB2 -0.07 0.01 0.11 -0.04 1.87 1.87 2jpuA3 LYS 55 HB3 -0.06 0.06 0.00 -0.04 1.79 1.75 2jpuA3 LYS 55 HG2 -0.04 0.00 -0.01 -0.04 1.46 1.36 2jpuA3 LYS 55 HG3 -0.05 -0.01 0.05 -0.04 1.46 1.41 2jpuA3 LYS 55 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 2jpuA3 LYS 55 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 2jpuA3 LYS 55 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2jpuA3 LYS 55 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 2jpuA3 ASN 56 H -0.09 0.12 -0.61 -0.55 8.53 7.39 2jpuA3 ASN 56 HA -0.04 0.05 0.42 -0.75 4.76 4.43 2jpuA3 ASN 56 HB2 -0.05 0.00 0.06 -0.04 2.88 2.86 2jpuA3 ASN 56 HB3 -0.06 0.01 0.03 -0.04 2.79 2.73 2jpuA3 ASN 56 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 2jpuA3 ASN 56 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.63 2jpuA3 LYS 57 H -0.10 0.18 -0.27 -0.55 8.42 7.67 2jpuA3 LYS 57 HA -0.03 0.08 0.71 -0.75 4.32 4.32 2jpuA3 LYS 57 HB2 -0.13 0.05 0.08 -0.04 1.87 1.83 2jpuA3 LYS 57 HB3 -0.05 0.02 0.14 -0.04 1.79 1.86 2jpuA3 LYS 57 HG2 -0.04 -0.03 -0.09 -0.04 1.46 1.26 2jpuA3 LYS 57 HG3 -0.04 -0.08 0.02 -0.04 1.46 1.32 2jpuA3 LYS 57 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 2jpuA3 LYS 57 HD3 -0.01 0.05 0.04 -0.04 1.68 1.73 2jpuA3 LYS 57 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2jpuA3 LYS 57 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.88 2jpuA3 GLY 58 H -0.01 0.09 0.17 -0.55 8.43 8.14 2jpuA3 GLY 58 HA2 -0.02 0.25 0.81 -0.51 4.01 4.54 2jpuA3 GLY 58 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 2jpuA3 ARG 59 H -0.00 0.12 0.02 -0.55 8.46 8.04 2jpuA3 ARG 59 HA 0.12 0.14 0.52 -0.75 4.34 4.36 2jpuA3 ARG 59 HB2 0.09 0.12 -0.18 -0.04 1.90 1.88 2jpuA3 ARG 59 HB3 0.09 -0.02 -0.05 -0.04 1.80 1.78 2jpuA3 ARG 59 HG2 0.18 0.11 -0.01 -0.04 1.67 1.91 2jpuA3 ARG 59 HG3 0.24 -0.08 0.14 -0.04 1.67 1.93 2jpuA3 ARG 59 HD2 0.11 -0.04 0.01 -0.04 3.22 3.26 2jpuA3 ARG 59 HD3 0.10 0.04 0.01 -0.04 3.22 3.34 2jpuA3 TRP 60 H 0.50 0.11 0.09 -0.55 7.97 8.13 2jpuA3 TRP 60 HA 0.00 0.06 0.31 -0.75 4.62 4.24 2jpuA3 TRP 60 HB2 0.00 -0.00 0.03 -0.04 3.23 3.22 2jpuA3 TRP 60 HB3 -0.02 -0.00 -0.02 -0.04 3.23 3.15 2jpuA3 TRP 60 HD1 -0.00 -0.03 0.05 -0.04 7.22 7.20 2jpuA3 TRP 60 HE1 -0.02 0.06 -0.04 -0.04 10.20 10.15 2jpuA3 TRP 60 HE3 -0.09 -0.06 -0.15 -0.04 7.59 7.24 2jpuA3 TRP 60 HZ2 -0.05 0.04 -0.05 -0.04 7.44 7.35 2jpuA3 TRP 60 HZ3 -0.14 0.02 -0.10 -0.04 7.13 6.87 2jpuA3 TRP 60 HH2 -0.08 -0.01 -0.05 -0.04 7.19 7.00 2jpuA3 LYS 61 H 0.19 0.13 0.20 -0.55 8.42 8.39 2jpuA3 LYS 61 HA 0.18 0.27 0.91 -0.75 4.32 4.93 2jpuA3 LYS 61 HB2 0.08 0.19 0.03 -0.04 1.87 2.12 2jpuA3 LYS 61 HB3 0.09 -0.12 0.11 -0.04 1.79 1.83 2jpuA3 LYS 61 HG2 0.15 -0.28 0.08 -0.04 1.46 1.37 2jpuA3 LYS 61 HG3 0.12 0.12 0.12 -0.04 1.46 1.78 2jpuA3 LYS 61 HD2 0.06 0.10 0.02 -0.04 1.69 1.83 2jpuA3 LYS 61 HD3 0.07 -0.05 0.02 -0.04 1.68 1.68 2jpuA3 LYS 61 HE2 0.11 -0.06 0.04 -0.04 2.99 3.04 2jpuA3 LYS 61 HE3 0.08 0.06 0.03 -0.04 2.99 3.12 2jpuA3 SER 62 H 0.23 0.27 0.15 -0.55 8.46 8.56 2jpuA3 SER 62 HA 0.36 0.09 0.34 -0.75 4.49 4.53 2jpuA3 SER 62 HB2 0.44 0.08 -0.01 -0.04 3.95 4.42 2jpuA3 SER 62 HB3 0.27 0.07 0.10 -0.04 3.93 4.33 2jpuA3 GLU 63 H 0.20 0.12 -0.14 -0.55 8.60 8.23 2jpuA3 GLU 63 HA 0.02 0.14 0.43 -0.75 4.29 4.12 2jpuA3 GLU 63 HB2 0.13 0.05 0.08 -0.04 2.09 2.31 2jpuA3 GLU 63 HB3 0.09 -0.03 0.04 -0.04 1.99 2.06 2jpuA3 GLU 63 HG2 0.06 0.05 -0.03 -0.04 2.34 2.37 2jpuA3 GLU 63 HG3 0.04 0.01 -0.21 -0.04 2.34 2.14 2jpuA3 ASN 64 H 0.12 0.11 -0.35 -0.55 8.53 7.87 2jpuA3 ASN 64 HA 0.03 0.13 0.44 -0.75 4.76 4.60 2jpuA3 ASN 64 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 2jpuA3 ASN 64 HB3 0.11 -0.01 0.10 -0.04 2.79 2.95 2jpuA3 ASN 64 HD21 -0.16 0.07 -0.03 -0.04 7.03 6.87 2jpuA3 ASN 64 HD22 0.02 -0.11 0.14 -0.04 7.74 7.75 2jpuA3 LEU 65 H 0.16 0.45 -0.15 -0.55 8.37 8.28 2jpuA3 LEU 65 HA -0.07 0.04 0.41 -0.75 4.35 3.98 2jpuA3 LEU 65 HB2 0.24 0.16 0.14 -0.04 1.64 2.14 2jpuA3 LEU 65 HB3 -0.72 -0.01 -0.01 -0.04 1.64 0.86 2jpuA3 LEU 65 HG 0.23 0.13 -0.15 -0.04 1.64 1.81 2jpuA3 LEU 65 HD13 0.23 -0.02 -0.12 -0.04 0.93 0.97 2jpuA3 LEU 65 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 2jpuA3 PHE 66 H 0.09 0.43 -0.26 -0.55 8.34 8.04 2jpuA3 PHE 66 HA -0.19 0.06 0.45 -0.75 4.62 4.18 2jpuA3 PHE 66 HB2 -0.66 0.02 0.07 -0.04 3.15 2.54 2jpuA3 PHE 66 HB3 -0.39 0.13 0.07 -0.04 3.06 2.83 2jpuA3 PHE 66 HD2 -0.26 0.00 -0.11 -0.04 7.28 6.87 2jpuA3 PHE 66 HE2 -0.15 0.00 -0.04 -0.04 7.38 7.15 2jpuA3 PHE 66 HZ -0.09 0.01 -0.02 -0.04 7.32 7.18 2jpuA3 LYS 67 H -0.01 0.20 -0.47 -0.55 8.42 7.59 2jpuA3 LYS 67 HA -0.08 0.07 0.42 -0.75 4.32 3.98 2jpuA3 LYS 67 HB2 0.00 0.08 0.22 -0.04 1.87 2.14 2jpuA3 LYS 67 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 2jpuA3 LYS 67 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.39 2jpuA3 LYS 67 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 2jpuA3 LYS 67 HD2 0.02 0.00 -0.04 -0.04 1.69 1.64 2jpuA3 LYS 67 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2jpuA3 LYS 67 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2jpuA3 LYS 67 HE3 0.09 -0.02 -0.11 -0.04 2.99 2.91 2jpuA3 ALA 68 H -0.08 0.49 -0.12 -0.55 8.40 8.15 2jpuA3 ALA 68 HA -0.06 0.01 0.39 -0.75 4.34 3.93 2jpuA3 ALA 68 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 2jpuA3 SER 69 H -0.34 0.34 -0.28 -0.55 8.46 7.62 2jpuA3 SER 69 HA -0.22 0.06 0.34 -0.75 4.49 3.92 2jpuA3 SER 69 HB2 -0.17 -0.04 -0.05 -0.04 3.95 3.64 2jpuA3 SER 69 HB3 -0.51 -0.05 0.03 -0.04 3.93 3.36 2jpuA3 LYS 70 H -0.34 0.22 -0.49 -0.55 8.42 7.25 2jpuA3 LYS 70 HA -0.31 -0.03 0.48 -0.75 4.32 3.71 2jpuA3 LYS 70 HB2 -0.39 0.24 0.23 -0.04 1.87 1.91 2jpuA3 LYS 70 HB3 -0.17 0.08 0.08 -0.04 1.79 1.74 2jpuA3 LYS 70 HG2 -0.20 -0.03 0.08 -0.04 1.46 1.26 2jpuA3 LYS 70 HG3 -0.13 -0.04 0.02 -0.04 1.46 1.27 2jpuA3 LYS 70 HD2 -0.07 -0.01 -0.09 -0.04 1.69 1.47 2jpuA3 LYS 70 HD3 -0.09 -0.01 -0.26 -0.04 1.68 1.29 2jpuA3 LYS 70 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2jpuA3 LYS 70 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2jpuA3 LEU 71 H -0.14 0.22 -0.38 -0.55 8.37 7.52 2jpuA3 LEU 71 HA -0.07 0.06 0.60 -0.75 4.35 4.19 2jpuA3 LEU 71 HB2 -0.07 0.22 0.13 -0.04 1.64 1.88 2jpuA3 LEU 71 HB3 -0.05 -0.25 0.23 -0.04 1.64 1.53 2jpuA3 LEU 71 HG -0.07 0.17 0.05 -0.04 1.64 1.75 2jpuA3 LEU 71 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.85 2jpuA3 LEU 71 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.78 2jpuA3 LEU 72 H -0.04 0.12 0.13 -0.55 8.37 8.03 2jpuA3 LEU 72 HA -0.03 -0.00 0.34 -0.75 4.35 3.91 2jpuA3 LEU 72 HB2 -0.08 0.38 0.01 -0.04 1.64 1.91 2jpuA3 LEU 72 HB3 -0.05 -0.07 0.18 -0.04 1.64 1.66 2jpuA3 LEU 72 HG -0.06 0.06 -0.23 -0.04 1.64 1.37 2jpuA3 LEU 72 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2jpuA3 LEU 72 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2jpuA3 ARG 73 H -0.05 0.06 -0.81 -0.55 8.46 7.11 2jpuA3 ARG 73 HA -0.05 0.20 0.12 -0.75 4.34 3.85 2jpuA3 ARG 73 HB2 -0.05 0.25 0.03 -0.04 1.90 2.09 2jpuA3 ARG 73 HB3 -0.04 -0.06 -0.03 -0.04 1.80 1.64 2jpuA3 ARG 73 HG2 -0.03 -0.10 0.03 -0.04 1.67 1.52 2jpuA3 ARG 73 HG3 -0.03 0.05 0.02 -0.04 1.67 1.66 2jpuA3 ARG 73 HD2 -0.02 0.00 -0.31 -0.04 3.22 2.85 2jpuA3 ARG 73 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 2jpuA3 SER 74 H -0.02 -0.02 -0.32 -0.55 8.46 7.55 2jpuA3 SER 74 HA -0.01 0.09 0.30 -0.75 4.49 4.12 2jpuA3 SER 74 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.84 2jpuA3 SER 74 HB3 -0.00 0.06 0.02 -0.04 3.93 3.97 2jpuA3 ASN 75 H -0.00 0.15 -0.57 -0.55 8.53 7.55 2jpuA3 ASN 75 HA 0.03 0.18 0.84 -0.75 4.76 5.05 2jpuA3 ASN 75 HB2 0.05 -0.03 0.02 -0.04 2.88 2.87 2jpuA3 ASN 75 HB3 0.05 0.05 0.16 -0.04 2.79 3.01 2jpuA3 ASN 75 HD21 0.06 -0.00 0.03 -0.04 7.03 7.07 2jpuA3 ASN 75 HD22 0.10 -0.00 0.00 -0.04 7.74 7.79 2jpuA3 ASN 76 H -0.03 0.47 0.15 -0.55 8.53 8.58 2jpuA3 ASN 76 HA -0.03 0.17 0.92 -0.75 4.76 5.06 2jpuA3 ASN 76 HB2 -0.03 0.11 -0.15 -0.04 2.88 2.77 2jpuA3 ASN 76 HB3 -0.25 -0.00 0.12 -0.04 2.79 2.61 2jpuA3 ASN 76 HD21 -0.56 0.07 -0.03 -0.04 7.03 6.47 2jpuA3 ASN 76 HD22 -0.17 0.02 -0.02 -0.04 7.74 7.52 2jpuA3 THR 77 H -0.04 0.24 0.15 -0.55 8.28 8.08 2jpuA3 THR 77 HA -0.05 0.14 0.45 -0.75 4.39 4.18 2jpuA3 THR 77 HB -0.02 -0.01 0.05 -0.04 4.32 4.29 2jpuA3 THR 77 HG23 -0.02 0.00 0.07 -0.04 1.22 1.23 2jpuA3 GLU 78 H -0.08 0.06 -0.32 -0.55 8.60 7.72 2jpuA3 GLU 78 HA -0.04 0.08 0.42 -0.75 4.29 3.99 2jpuA3 GLU 78 HB2 -0.14 0.04 -0.01 -0.04 2.09 1.94 2jpuA3 GLU 78 HB3 -0.07 0.00 0.02 -0.04 1.99 1.90 2jpuA3 GLU 78 HG2 -0.03 0.02 0.00 -0.04 2.34 2.29 2jpuA3 GLU 78 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 2jpuA3 ILE 79 H -0.14 0.31 -0.39 -0.55 8.25 7.48 2jpuA3 ILE 79 HA -0.13 -0.04 0.25 -0.75 4.18 3.50 2jpuA3 ILE 79 HB -0.12 0.24 0.10 -0.04 1.89 2.07 2jpuA3 ILE 79 HG12 -0.42 -0.07 0.02 -0.04 1.49 0.98 2jpuA3 ILE 79 HG13 -0.30 -0.06 0.08 -0.04 1.21 0.89 2jpuA3 ILE 79 HG23 -0.12 -0.02 -0.08 -0.04 0.93 0.67 2jpuA3 ILE 79 HD13 -0.17 0.04 0.08 -0.04 0.88 0.79 2jpuA3 PRO 80 HA -0.06 0.04 0.33 -0.51 4.44 4.24 2jpuA3 PRO 80 HB2 -0.07 -0.08 -0.04 -0.04 2.28 2.06 2jpuA3 PRO 80 HB3 -0.14 0.19 0.17 -0.04 2.02 2.20 2jpuA3 PRO 80 HG2 -0.05 0.13 0.09 -0.04 2.03 2.16 2jpuA3 PRO 80 HG3 -0.07 0.08 0.11 -0.04 2.03 2.10 2jpuA3 PRO 80 HD2 -0.08 -0.08 -0.18 -0.04 3.68 3.30 2jpuA3 PRO 80 HD3 -0.09 0.37 0.10 -0.04 3.65 3.99 2jpuA3 ILE 81 H -0.01 0.30 -0.51 -0.55 8.25 7.47 2jpuA3 ILE 81 HA 0.05 0.03 0.44 -0.75 4.18 3.96 2jpuA3 ILE 81 HB 0.00 0.14 0.15 -0.04 1.89 2.15 2jpuA3 ILE 81 HG12 0.02 -0.04 0.00 -0.04 1.49 1.42 2jpuA3 ILE 81 HG13 -0.01 0.22 0.09 -0.04 1.21 1.48 2jpuA3 ILE 81 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 2jpuA3 ILE 81 HD13 -0.00 -0.04 -0.04 -0.04 0.88 0.76 2jpuA3 LEU 82 H 0.03 0.71 0.00 -0.55 8.37 8.57 2jpuA3 LEU 82 HA 0.06 -0.02 0.41 -0.75 4.35 4.05 2jpuA3 LEU 82 HB2 0.06 0.15 0.15 -0.04 1.64 1.95 2jpuA3 LEU 82 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.60 2jpuA3 LEU 82 HG -0.03 0.39 -0.05 -0.04 1.64 1.91 2jpuA3 LEU 82 HD13 -0.08 -0.03 -0.15 -0.04 0.93 0.63 2jpuA3 LEU 82 HD23 0.00 0.04 0.03 -0.04 0.89 0.92 2jpuA3 TRP 83 H 0.23 0.54 -0.17 -0.55 7.97 8.03 2jpuA3 TRP 83 HA 0.08 -0.00 0.44 -0.75 4.62 4.38 2jpuA3 TRP 83 HB2 -0.04 0.04 0.06 -0.04 3.23 3.24 2jpuA3 TRP 83 HB3 -0.07 0.16 0.04 -0.04 3.23 3.32 2jpuA3 TRP 83 HD1 -0.03 0.08 -0.12 -0.04 7.22 7.11 2jpuA3 TRP 83 HE1 0.02 -0.01 -0.16 -0.04 10.20 10.01 2jpuA3 TRP 83 HE3 0.01 0.03 -0.10 -0.04 7.59 7.48 2jpuA3 TRP 83 HZ2 0.19 -0.02 -0.07 -0.04 7.44 7.51 2jpuA3 TRP 83 HZ3 -0.11 -0.09 -0.53 -0.04 7.13 6.36 2jpuA3 TRP 83 HH2 -0.07 -0.04 -0.06 -0.04 7.19 6.99 2jpuA3 LYS 84 H 0.18 0.45 -0.35 -0.55 8.42 8.15 2jpuA3 LYS 84 HA 0.27 -0.01 0.37 -0.75 4.32 4.20 2jpuA3 LYS 84 HB2 0.15 0.20 0.18 -0.04 1.87 2.35 2jpuA3 LYS 84 HB3 0.10 0.19 0.20 -0.04 1.79 2.24 2jpuA3 LYS 84 HG2 0.14 -0.05 -0.14 -0.04 1.46 1.36 2jpuA3 LYS 84 HG3 0.23 -0.03 0.03 -0.04 1.46 1.64 2jpuA3 LYS 84 HD2 0.10 0.03 -0.02 -0.04 1.69 1.75 2jpuA3 LYS 84 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.70 2jpuA3 LYS 84 HE2 0.13 -0.00 -0.02 -0.04 2.99 3.05 2jpuA3 LYS 84 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.00 2jpuA3 SER 85 H 0.07 0.54 -0.26 -0.55 8.46 8.26 2jpuA3 SER 85 HA 0.04 0.03 0.43 -0.75 4.49 4.24 2jpuA3 SER 85 HB2 0.05 0.17 0.15 -0.04 3.95 4.27 2jpuA3 SER 85 HB3 0.03 -0.08 0.04 -0.04 3.93 3.88 2jpuA3 ALA 86 H -0.04 0.38 -0.19 -0.55 8.40 8.00 2jpuA3 ALA 86 HA 0.05 0.02 0.48 -0.75 4.34 4.13 2jpuA3 ALA 86 HB3 -0.28 0.03 0.11 -0.04 1.41 1.23 2jpuA3 TRP 87 H -0.23 0.85 -0.08 -0.55 7.97 7.96 2jpuA3 TRP 87 HA -0.33 -0.03 0.40 -0.75 4.62 3.90 2jpuA3 TRP 87 HB2 -0.48 0.04 0.03 -0.04 3.23 2.78 2jpuA3 TRP 87 HB3 -0.12 0.15 0.10 -0.04 3.23 3.32 2jpuA3 TRP 87 HD1 -0.15 0.05 -0.11 -0.04 7.22 6.97 2jpuA3 TRP 87 HE1 -0.33 0.01 -0.05 -0.04 10.20 9.79 2jpuA3 TRP 87 HE3 -0.21 -0.00 -0.03 -0.04 7.59 7.31 2jpuA3 TRP 87 HZ2 -0.19 0.02 -0.05 -0.04 7.44 7.18 2jpuA3 TRP 87 HZ3 -0.24 -0.11 -0.09 -0.04 7.13 6.65 2jpuA3 TRP 87 HH2 -0.09 -0.09 -0.15 -0.04 7.19 6.81 2jpuA3 THR 88 H 0.02 0.46 -0.42 -0.55 8.28 7.79 2jpuA3 THR 88 HA -0.12 0.01 0.39 -0.75 4.39 3.91 2jpuA3 THR 88 HB -0.03 0.20 0.17 -0.04 4.32 4.62 2jpuA3 THR 88 HG23 -0.04 -0.03 -0.05 -0.04 1.22 1.07 2jpuA3 LEU 89 H -0.12 0.37 -0.25 -0.55 8.37 7.82 2jpuA3 LEU 89 HA -0.21 0.02 0.30 -0.75 4.35 3.71 2jpuA3 LEU 89 HB2 -0.23 0.17 0.09 -0.04 1.64 1.62 2jpuA3 LEU 89 HB3 -0.27 -0.07 -0.03 -0.04 1.64 1.23 2jpuA3 LEU 89 HG -0.02 0.18 0.10 -0.04 1.64 1.86 2jpuA3 LEU 89 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 2jpuA3 LEU 89 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 2jpuA3 HIS 90 H -0.28 0.34 -0.35 -0.55 8.41 7.57 2jpuA3 HIS 90 HA -0.51 -0.00 0.35 -0.75 4.63 3.71 2jpuA3 HIS 90 HB2 -0.29 -0.00 0.07 -0.04 3.26 3.00 2jpuA3 HIS 90 HB3 -0.89 0.14 0.12 -0.04 3.20 2.53 2jpuA3 HIS 90 HD2 -0.76 0.06 -0.23 -0.04 6.97 5.99 2jpuA3 HIS 90 HE1 0.13 -0.05 0.01 -0.04 7.75 7.80 2jpuA3 VAL 91 H -0.54 0.51 -0.23 -0.55 8.24 7.44 2jpuA3 VAL 91 HA -0.44 0.03 0.46 -0.75 4.13 3.42 2jpuA3 VAL 91 HB -0.35 0.09 0.13 -0.04 2.12 1.96 2jpuA3 VAL 91 HG13 -0.19 -0.02 -0.08 -0.04 0.97 0.64 2jpuA3 VAL 91 HG23 -0.83 0.06 0.00 -0.04 0.95 0.15 2jpuA3 GLU 92 H -0.40 0.46 -0.17 -0.55 8.60 7.94 2jpuA3 GLU 92 HA -0.90 0.16 0.57 -0.75 4.29 3.37 2jpuA3 GLU 92 HB2 -0.66 -0.05 0.16 -0.04 2.09 1.49 2jpuA3 GLU 92 HB3 -0.28 -0.01 0.04 -0.04 1.99 1.70 2jpuA3 GLU 92 HG2 -0.26 0.37 0.08 -0.04 2.34 2.48 2jpuA3 GLU 92 HG3 -0.30 -0.07 0.01 -0.04 2.34 1.94 2jpuA3 GLY 93 H -0.51 0.34 -0.97 -0.55 8.43 6.74 2jpuA3 GLY 93 HA2 -0.36 0.02 0.46 -0.51 4.01 3.61 2jpuA3 GLY 93 HA3 -0.38 0.05 0.32 -0.51 4.01 3.49 2jpuA3 PHE 94 H -0.32 0.50 0.12 -0.55 8.34 8.08 2jpuA3 PHE 94 HA -0.05 0.10 0.39 -0.75 4.62 4.31 2jpuA3 PHE 94 HB2 -0.05 0.02 0.12 -0.04 3.15 3.19 2jpuA3 PHE 94 HB3 -0.03 -0.01 0.19 -0.04 3.06 3.17 2jpuA3 PHE 94 HD2 -0.06 -0.01 -0.01 -0.04 7.28 7.16 2jpuA3 PHE 94 HE2 -0.05 -0.03 -0.01 -0.04 7.38 7.25 2jpuA3 PHE 94 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.19 2jpuA3 HIS 95 H -0.02 0.22 -1.02 -0.55 8.41 7.04 2jpuA3 HIS 95 HA -0.07 -0.10 0.31 -0.75 4.63 4.02 2jpuA3 HIS 95 HB2 -0.01 -0.01 -0.13 -0.04 3.26 3.07 2jpuA3 HIS 95 HB3 0.00 0.22 0.30 -0.04 3.20 3.68 2jpuA3 HIS 95 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.89 2jpuA3 HIS 95 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.65 2jpuA3 GLU 96 H -0.25 0.04 -0.02 -0.55 8.60 7.83 2jpuA3 GLU 96 HA -0.19 -0.07 0.34 -0.75 4.29 3.62 2jpuA3 GLU 96 HB2 -0.10 0.34 -0.03 -0.04 2.09 2.26 2jpuA3 GLU 96 HB3 -0.09 -0.02 -0.06 -0.04 1.99 1.78 2jpuA3 GLU 96 HG2 -0.12 0.04 -0.05 -0.04 2.34 2.16 2jpuA3 GLU 96 HG3 -0.16 -0.07 -0.00 -0.04 2.34 2.07 2jpuA3 LEU 97 H -0.13 0.10 0.06 -0.55 8.37 7.84 2jpuA3 LEU 97 HA -0.07 0.15 0.48 -0.75 4.35 4.15 2jpuA3 LEU 97 HB2 -0.12 0.00 0.27 -0.04 1.64 1.75 2jpuA3 LEU 97 HB3 -0.08 -0.02 0.07 -0.04 1.64 1.56 2jpuA3 LEU 97 HG -0.19 -0.00 -0.02 -0.04 1.64 1.39 2jpuA3 LEU 97 HD13 -0.19 0.03 -0.10 -0.04 0.93 0.64 2jpuA3 LEU 97 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 2jpuA3 SER 98 H -0.00 0.41 0.15 -0.55 8.46 8.47 2jpuA3 SER 98 HA -0.01 0.11 0.68 -0.75 4.49 4.51 2jpuA3 SER 98 HB2 0.02 0.02 0.18 -0.04 3.95 4.13 2jpuA3 SER 98 HB3 -0.00 -0.02 0.16 -0.04 3.93 4.03 2jpuA3 LEU 99 H -0.01 0.26 -0.61 -0.55 8.37 7.46 2jpuA3 LEU 99 HA 0.01 0.18 0.64 -0.75 4.35 4.42 2jpuA3 LEU 99 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 2jpuA3 LEU 99 HB3 0.01 -0.08 0.10 -0.04 1.64 1.64 2jpuA3 LEU 99 HG -0.02 -0.10 -0.15 -0.04 1.64 1.33 2jpuA3 LEU 99 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 2jpuA3 LEU 99 HD23 0.03 0.04 -0.08 -0.04 0.89 0.84 2jpuA3 ASN 100 H 0.01 0.08 0.16 -0.55 8.53 8.24 2jpuA3 ASN 100 HA 0.01 0.30 0.84 -0.75 4.76 5.15 2jpuA3 ASN 100 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 2jpuA3 ASN 100 HB3 0.01 -0.12 0.19 -0.04 2.79 2.82 2jpuA3 ASN 100 HD21 0.00 -0.05 0.05 -0.04 7.03 7.00 2jpuA3 ASN 100 HD22 0.00 0.08 0.02 -0.04 7.74 7.80 2jpuA3 GLU 101 H 0.01 0.25 0.17 -0.55 8.60 8.48 2jpuA3 GLU 101 HA 0.03 0.10 0.28 -0.75 4.29 3.95 2jpuA3 GLU 101 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2jpuA3 GLU 101 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 2jpuA3 GLU 101 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 2jpuA3 GLU 101 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 2jpuA3 LYS 102 H 0.01 0.08 -0.30 -0.55 8.42 7.66 2jpuA3 LYS 102 HA 0.01 0.11 0.30 -0.75 4.32 3.98 2jpuA3 LYS 102 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 2jpuA3 LYS 102 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2jpuA3 LYS 102 HG2 0.01 0.02 -0.16 -0.04 1.46 1.29 2jpuA3 LYS 102 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 2jpuA3 LYS 102 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2jpuA3 LYS 102 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2jpuA3 LYS 102 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2jpuA3 LYS 102 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2jpuA3 GLU 103 H 0.02 0.16 -0.17 -0.55 8.60 8.06 2jpuA3 GLU 103 HA 0.01 0.12 0.54 -0.75 4.29 4.21 2jpuA3 GLU 103 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 2jpuA3 GLU 103 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 2jpuA3 GLU 103 HG2 0.01 -0.08 0.03 -0.04 2.34 2.27 2jpuA3 GLU 103 HG3 0.01 0.06 0.01 -0.04 2.34 2.39 2jpuA3 VAL 104 H 0.03 0.19 -0.27 -0.55 8.24 7.64 2jpuA3 VAL 104 HA 0.06 0.04 0.33 -0.75 4.13 3.81 2jpuA3 VAL 104 HB 0.03 0.08 0.15 -0.04 2.12 2.34 2jpuA3 VAL 104 HG13 0.09 0.00 -0.13 -0.04 0.97 0.89 2jpuA3 VAL 104 HG23 0.11 0.05 -0.05 -0.04 0.95 1.02 2jpuA3 LYS 105 H -0.01 0.77 -0.02 -0.55 8.42 8.60 2jpuA3 LYS 105 HA -0.05 0.03 0.37 -0.75 4.32 3.92 2jpuA3 LYS 105 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 2jpuA3 LYS 105 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 2jpuA3 LYS 105 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2jpuA3 LYS 105 HG3 -0.00 0.18 0.07 -0.04 1.46 1.66 2jpuA3 LYS 105 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 2jpuA3 LYS 105 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 2jpuA3 LYS 105 HE2 0.01 -0.10 -0.08 -0.04 2.99 2.77 2jpuA3 LYS 105 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2jpuA3 LYS 106 H -0.02 0.34 -0.32 -0.55 8.42 7.86 2jpuA3 LYS 106 HA -0.01 0.04 0.41 -0.75 4.32 4.01 2jpuA3 LYS 106 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 2jpuA3 LYS 106 HB3 -0.00 0.07 0.22 -0.04 1.79 2.03 2jpuA3 LYS 106 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 2jpuA3 LYS 106 HG3 0.00 -0.02 0.03 -0.04 1.46 1.44 2jpuA3 LYS 106 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 2jpuA3 LYS 106 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2jpuA3 LYS 106 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 2jpuA3 LYS 106 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2jpuA3 LEU 107 H -0.05 0.74 -0.02 -0.55 8.37 8.50 2jpuA3 LEU 107 HA -0.01 -0.00 0.38 -0.75 4.35 3.97 2jpuA3 LEU 107 HB2 -0.05 0.18 0.16 -0.04 1.64 1.88 2jpuA3 LEU 107 HB3 -0.09 -0.04 -0.07 -0.04 1.64 1.40 2jpuA3 LEU 107 HG 0.18 -0.02 -0.04 -0.04 1.64 1.72 2jpuA3 LEU 107 HD13 0.10 0.01 -0.22 -0.04 0.93 0.78 2jpuA3 LEU 107 HD23 0.03 0.02 0.00 -0.04 0.89 0.90 2jpuA3 LYS 108 H -0.24 0.62 -0.25 -0.55 8.42 8.00 2jpuA3 LYS 108 HA -0.16 -0.02 0.40 -0.75 4.32 3.78 2jpuA3 LYS 108 HB2 -0.11 0.16 0.14 -0.04 1.87 2.02 2jpuA3 LYS 108 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 2jpuA3 LYS 108 HG2 -0.33 -0.08 0.01 -0.04 1.46 1.03 2jpuA3 LYS 108 HG3 -0.53 0.16 0.02 -0.04 1.46 1.07 2jpuA3 LYS 108 HD2 -0.10 -0.03 -0.08 -0.04 1.69 1.43 2jpuA3 LYS 108 HD3 -0.09 -0.01 -0.11 -0.04 1.68 1.43 2jpuA3 LYS 108 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2jpuA3 LYS 108 HE3 -0.12 -0.03 -0.03 -0.04 2.99 2.77 2jpuA3 GLU 109 H -0.04 0.45 -0.28 -0.55 8.60 8.18 2jpuA3 GLU 109 HA 0.01 0.03 0.52 -0.75 4.29 4.10 2jpuA3 GLU 109 HB2 0.00 0.04 0.13 -0.04 2.09 2.21 2jpuA3 GLU 109 HB3 -0.00 0.14 0.19 -0.04 1.99 2.27 2jpuA3 GLU 109 HG2 0.01 -0.02 -0.19 -0.04 2.34 2.10 2jpuA3 GLU 109 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 2jpuA3 ASP 110 H -0.00 0.52 -0.03 -0.55 8.40 8.35 2jpuA3 ASP 110 HA 0.01 0.02 0.44 -0.75 4.63 4.36 2jpuA3 ASP 110 HB2 0.02 0.08 0.23 -0.04 2.71 2.99 2jpuA3 ASP 110 HB3 0.04 0.02 0.06 -0.04 2.70 2.78 2jpuA3 VAL 111 H 0.03 0.81 -0.02 -0.55 8.24 8.51 2jpuA3 VAL 111 HA 0.08 -0.00 0.42 -0.75 4.13 3.87 2jpuA3 VAL 111 HB 0.11 0.08 0.12 -0.04 2.12 2.39 2jpuA3 VAL 111 HG13 0.17 -0.03 -0.08 -0.04 0.97 0.98 2jpuA3 VAL 111 HG23 0.17 0.06 0.01 -0.04 0.95 1.15 2jpuA3 ARG 112 H 0.02 0.56 -0.30 -0.55 8.46 8.19 2jpuA3 ARG 112 HA -0.17 -0.06 0.41 -0.75 4.34 3.77 2jpuA3 ARG 112 HB2 0.01 0.10 0.17 -0.04 1.90 2.14 2jpuA3 ARG 112 HB3 0.00 0.16 0.24 -0.04 1.80 2.16 2jpuA3 ARG 112 HG2 -0.02 -0.01 -0.20 -0.04 1.67 1.40 2jpuA3 ARG 112 HG3 -0.09 -0.08 0.04 -0.04 1.67 1.50 2jpuA3 ARG 112 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 2jpuA3 ARG 112 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.21 2jpuA3 LYS 113 H 0.00 0.63 -0.16 -0.55 8.42 8.33 2jpuA3 LYS 113 HA 0.02 0.01 0.38 -0.75 4.32 3.98 2jpuA3 LYS 113 HB2 0.00 0.18 0.17 -0.04 1.87 2.19 2jpuA3 LYS 113 HB3 -0.00 -0.07 0.02 -0.04 1.79 1.70 2jpuA3 LYS 113 HG2 0.01 0.13 0.08 -0.04 1.46 1.64 2jpuA3 LYS 113 HG3 0.00 -0.05 0.00 -0.04 1.46 1.38 2jpuA3 LYS 113 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2jpuA3 LYS 113 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2jpuA3 LYS 113 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2jpuA3 LYS 113 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 2jpuA3 LEU 114 H 0.02 0.38 -0.38 -0.55 8.37 7.84 2jpuA3 LEU 114 HA 0.02 0.07 0.51 -0.75 4.35 4.19 2jpuA3 LEU 114 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 2jpuA3 LEU 114 HB3 0.05 0.14 0.21 -0.04 1.64 2.00 2jpuA3 LEU 114 HG 0.04 -0.05 -0.25 -0.04 1.64 1.34 2jpuA3 LEU 114 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2jpuA3 LEU 114 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 2jpuA3 VAL 115 H -0.00 0.84 0.08 -0.55 8.24 8.60 2jpuA3 VAL 115 HA -0.01 -0.04 0.41 -0.75 4.13 3.74 2jpuA3 VAL 115 HB -0.17 0.10 0.16 -0.04 2.12 2.17 2jpuA3 VAL 115 HG13 -0.13 -0.03 -0.16 -0.04 0.97 0.61 2jpuA3 VAL 115 HG23 -0.05 0.06 -0.03 -0.04 0.95 0.89 2jpuA3 ILE 116 H -0.02 0.76 -0.03 -0.55 8.25 8.41 2jpuA3 ILE 116 HA -0.03 -0.04 0.37 -0.75 4.18 3.74 2jpuA3 ILE 116 HB 0.03 0.11 0.06 -0.04 1.89 2.06 2jpuA3 ILE 116 HG12 -0.03 -0.07 0.03 -0.04 1.49 1.37 2jpuA3 ILE 116 HG13 -0.05 0.17 0.11 -0.04 1.21 1.40 2jpuA3 ILE 116 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.84 2jpuA3 ILE 116 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 2jpuA3 PHE 117 H 0.15 0.23 -0.68 -0.55 8.34 7.49 2jpuA3 PHE 117 HA -0.02 0.05 0.30 -0.75 4.62 4.19 2jpuA3 PHE 117 HB2 -0.02 0.24 0.19 -0.04 3.15 3.52 2jpuA3 PHE 117 HB3 -0.02 0.09 0.16 -0.04 3.06 3.25 2jpuA3 PHE 117 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.15 2jpuA3 PHE 117 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.30 2jpuA3 PHE 117 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2jpuA3 ALA 118 H 0.12 0.50 -0.10 -0.55 8.40 8.37 2jpuA3 ALA 118 HA 0.01 0.09 0.50 -0.75 4.34 4.18 2jpuA3 ALA 118 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 2jpuA3 VAL 119 H -0.03 0.79 0.08 -0.55 8.24 8.53 2jpuA3 VAL 119 HA -0.07 -0.04 0.36 -0.75 4.13 3.62 2jpuA3 VAL 119 HB -0.09 0.10 0.08 -0.04 2.12 2.16 2jpuA3 VAL 119 HG13 -0.29 -0.02 -0.06 -0.04 0.97 0.56 2jpuA3 VAL 119 HG23 -0.11 0.03 0.03 -0.04 0.95 0.86 2jpuA3 ASN 120 H -0.06 0.53 -0.25 -0.55 8.53 8.20 2jpuA3 ASN 120 HA -0.02 -0.03 0.32 -0.75 4.76 4.28 2jpuA3 ASN 120 HB2 -0.04 0.01 0.12 -0.04 2.88 2.93 2jpuA3 ASN 120 HB3 -0.13 0.09 0.02 -0.04 2.79 2.73 2jpuA3 ASN 120 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.96 2jpuA3 ASN 120 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 2jpuA3 SER 121 H -0.13 0.21 -0.59 -0.55 8.46 7.40 2jpuA3 SER 121 HA -0.13 0.03 0.46 -0.75 4.49 4.10 2jpuA3 SER 121 HB2 -0.24 0.11 0.19 -0.04 3.95 3.97 2jpuA3 SER 121 HB3 -0.09 0.13 0.20 -0.04 3.93 4.13 2jpuA3 LEU 122 H -0.04 0.25 -0.20 -0.55 8.37 7.84 2jpuA3 LEU 122 HA 0.02 0.12 0.51 -0.75 4.35 4.25 2jpuA3 LEU 122 HB2 -0.00 -0.03 0.22 -0.04 1.64 1.79 2jpuA3 LEU 122 HB3 0.05 -0.10 0.01 -0.04 1.64 1.56 2jpuA3 LEU 122 HG -0.01 0.05 -0.03 -0.04 1.64 1.61 2jpuA3 LEU 122 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2jpuA3 LEU 122 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.79 2jpuA3 GLU 123 H 0.02 0.64 0.16 -0.55 8.60 8.88 2jpuA3 GLU 123 HA 0.11 -0.10 0.29 -0.75 4.29 3.83 2jpuA3 GLU 123 HB2 0.10 0.28 -0.16 -0.04 2.09 2.27 2jpuA3 GLU 123 HB3 0.16 -0.18 0.24 -0.04 1.99 2.17 2jpuA3 GLU 123 HG2 0.05 0.14 -0.01 -0.04 2.34 2.48 2jpuA3 GLU 123 HG3 0.08 0.09 -0.01 -0.04 2.34 2.45 2jpuA3 HIS 124 H 0.17 0.10 -0.19 -0.55 8.41 7.94 2jpuA3 HIS 124 HA 0.06 0.21 0.61 -0.75 4.63 4.76 2jpuA3 HIS 124 HB2 0.03 0.02 0.01 -0.04 3.26 3.28 2jpuA3 HIS 124 HB3 0.05 0.02 0.20 -0.04 3.20 3.43 2jpuA3 HIS 124 HD2 0.01 0.06 -0.02 -0.04 6.97 6.98 2jpuA3 HIS 124 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2jpuA3 HIS 125 H 0.05 0.48 0.03 -0.55 8.41 8.43 2jpuA3 HIS 125 HA -0.01 -0.02 0.25 -0.75 4.63 4.09 2jpuA3 HIS 125 HB2 -0.14 -0.01 -0.07 -0.04 3.26 3.00 2jpuA3 HIS 125 HB3 -0.02 0.22 0.05 -0.04 3.20 3.40 2jpuA3 HIS 125 HD2 0.02 0.01 0.09 -0.04 6.97 7.04 2jpuA3 HIS 125 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 2jpuA3 HIS 126 H 0.14 0.01 -0.37 -0.55 8.41 7.65 2jpuA3 HIS 126 HA -0.04 0.25 0.83 -0.75 4.63 4.92 2jpuA3 HIS 126 HB2 0.05 0.03 -0.07 -0.04 3.26 3.23 2jpuA3 HIS 126 HB3 0.05 -0.11 0.04 -0.04 3.20 3.14 2jpuA3 HIS 126 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 2jpuA3 HIS 126 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 2jpuA3 HIS 127 H 0.19 0.10 -0.10 -0.55 8.41 8.06 2jpuA3 HIS 127 HA -0.09 0.07 0.28 -0.75 4.63 4.14 2jpuA3 HIS 127 HB2 -0.29 0.15 -0.12 -0.04 3.26 2.96 2jpuA3 HIS 127 HB3 -0.04 -0.00 0.06 -0.04 3.20 3.17 2jpuA3 HIS 127 HD2 -0.03 0.04 -0.05 -0.04 6.97 6.89 2jpuA3 HIS 127 HE1 -0.09 0.01 -0.03 -0.04 7.75 7.60 2jpuA3 HIS 128 H 0.04 0.11 0.00 -0.55 8.41 8.02 2jpuA3 HIS 128 HA 0.01 0.13 0.46 -0.75 4.63 4.48 2jpuA3 HIS 128 HB2 0.00 0.00 0.16 -0.04 3.26 3.39 2jpuA3 HIS 128 HB3 -0.02 -0.08 0.14 -0.04 3.20 3.20 2jpuA3 HIS 128 HD2 0.00 0.08 0.08 -0.04 6.97 7.08 2jpuA3 HIS 128 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 2jpuA3 HIS 129 H -0.01 0.02 -0.09 -0.55 8.41 7.78 2jpuA3 HIS 129 HA -0.25 0.13 0.06 -0.75 4.63 3.81 2jpuA3 HIS 129 HB2 -0.19 0.33 0.10 -0.04 3.26 3.46 2jpuA3 HIS 129 HB3 -0.00 -0.04 -0.09 -0.04 3.20 3.02 2jpuA3 HIS 129 HD2 -0.06 0.05 0.05 -0.04 6.97 6.96 2jpuA3 HIS 129 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69