============================================================================= 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 2.249 -8.160 4.339 -99.200 -91.000 TYR 11 0.840 8.208 -5.031 -4.487 -99.200 -91.000 PHE 17 1.000 1.586 -15.613 -3.318 -99.200 -91.000 TYR 30 0.840 0.842 -6.626 -7.366 -99.200 -91.000 TYR 31 0.840 -6.409 -3.230 -0.145 -99.200 -91.000 TRP 60 1.040 -3.918 0.664 10.569 -99.200 -91.000 TRP6 60 1.020 -3.683 3.011 10.586 -99.200 -91.000 PHE 66 1.000 -10.047 7.342 -1.139 -99.200 -91.000 TRP 83 1.040 -5.433 3.737 -0.363 -99.200 -91.000 TRP6 83 1.020 -4.770 1.602 0.395 -99.200 -91.000 TRP 87 1.040 -10.799 2.882 -3.710 -99.200 -91.000 TRP6 87 1.020 -11.832 2.041 -1.764 -99.200 -91.000 HIS 90 0.900 -11.981 -4.430 -1.661 -99.200 -91.000 PHE 94 1.000 -20.786 -5.814 -8.718 -99.200 -91.000 HIS 95 0.900 -14.701 -6.816 -13.013 -99.200 -91.000 PHE 117 1.000 7.300 9.045 1.080 -99.200 -91.000 HIS 124 0.900 13.005 8.585 6.697 -99.200 -91.000 HIS 125 0.900 22.512 5.669 6.099 -99.200 -91.000 HIS 126 0.900 17.140 13.477 4.289 -99.200 -91.000 HIS 127 0.900 20.331 11.691 11.953 -99.200 -91.000 HIS 128 0.900 26.390 13.500 6.394 -99.200 -91.000 HIS 129 0.900 23.542 7.635 10.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpuA18 MET 1 HA 0.03 -0.07 0.20 -0.75 4.52 3.93 2jpuA18 MET 1 HB2 0.02 -0.02 0.10 -0.04 2.15 2.22 2jpuA18 MET 1 HB3 0.02 -0.03 -0.05 -0.04 2.03 1.93 2jpuA18 MET 1 HG2 0.02 -0.01 0.01 -0.04 2.63 2.61 2jpuA18 MET 1 HG3 0.04 0.01 0.02 -0.04 2.56 2.58 2jpuA18 MET 1 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 2jpuA18 SER 2 H 0.03 0.19 -0.01 -0.55 8.46 8.12 2jpuA18 SER 2 HA 0.02 0.14 0.83 -0.75 4.49 4.72 2jpuA18 SER 2 HB2 0.02 0.02 0.09 -0.04 3.95 4.03 2jpuA18 SER 2 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 2jpuA18 ILE 3 H 0.02 0.23 0.07 -0.55 8.25 8.02 2jpuA18 ILE 3 HA 0.01 0.19 0.80 -0.75 4.18 4.42 2jpuA18 ILE 3 HB 0.01 -0.08 0.10 -0.04 1.89 1.87 2jpuA18 ILE 3 HG12 0.01 0.00 -0.01 -0.04 1.49 1.45 2jpuA18 ILE 3 HG13 0.01 0.02 -0.28 -0.04 1.21 0.91 2jpuA18 ILE 3 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 2jpuA18 ILE 3 HD13 0.01 0.01 -0.05 -0.04 0.88 0.80 2jpuA18 SER 4 H 0.01 0.13 0.09 -0.55 8.46 8.14 2jpuA18 SER 4 HA 0.01 -0.07 0.40 -0.75 4.49 4.08 2jpuA18 SER 4 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 2jpuA18 SER 4 HB3 0.01 0.22 0.10 -0.04 3.93 4.22 2jpuA18 THR 5 H 0.01 0.02 0.05 -0.55 8.28 7.82 2jpuA18 THR 5 HA 0.02 0.30 0.38 -0.75 4.39 4.33 2jpuA18 THR 5 HB 0.02 -0.13 0.12 -0.04 4.32 4.28 2jpuA18 THR 5 HG23 -0.01 0.07 -0.06 -0.04 1.22 1.18 2jpuA18 SER 6 H 0.05 0.25 0.13 -0.55 8.46 8.34 2jpuA18 SER 6 HA 0.12 0.14 0.37 -0.75 4.49 4.37 2jpuA18 SER 6 HB2 0.09 -0.00 0.04 -0.04 3.95 4.04 2jpuA18 SER 6 HB3 0.24 0.04 0.07 -0.04 3.93 4.24 2jpuA18 ALA 7 H 0.07 0.10 -0.29 -0.55 8.40 7.73 2jpuA18 ALA 7 HA 0.14 0.11 0.40 -0.75 4.34 4.23 2jpuA18 ALA 7 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 2jpuA18 GLU 8 H 0.07 0.08 -0.30 -0.55 8.60 7.90 2jpuA18 GLU 8 HA 0.11 0.06 0.38 -0.75 4.29 4.09 2jpuA18 GLU 8 HB2 0.04 -0.17 0.11 -0.04 2.09 2.03 2jpuA18 GLU 8 HB3 0.05 0.18 -0.04 -0.04 1.99 2.14 2jpuA18 GLU 8 HG2 0.05 0.01 0.04 -0.04 2.34 2.39 2jpuA18 GLU 8 HG3 0.03 -0.04 0.05 -0.04 2.34 2.33 2jpuA18 VAL 9 H 0.08 0.46 -0.25 -0.55 8.24 7.98 2jpuA18 VAL 9 HA 0.01 0.06 0.34 -0.75 4.13 3.78 2jpuA18 VAL 9 HB -0.01 0.07 0.16 -0.04 2.12 2.30 2jpuA18 VAL 9 HG13 -0.18 -0.01 -0.10 -0.04 0.97 0.65 2jpuA18 VAL 9 HG23 0.01 0.07 -0.06 -0.04 0.95 0.93 2jpuA18 TYR 10 H 0.24 0.68 -0.04 -0.55 8.29 8.61 2jpuA18 TYR 10 HA 0.08 0.04 0.39 -0.75 4.56 4.31 2jpuA18 TYR 10 HB2 0.09 0.09 0.12 -0.04 3.06 3.32 2jpuA18 TYR 10 HB3 0.10 -0.04 0.01 -0.04 2.98 3.01 2jpuA18 TYR 10 HD2 0.06 0.11 0.03 -0.04 7.15 7.31 2jpuA18 TYR 10 HE2 0.06 -0.00 -0.02 -0.04 6.85 6.85 2jpuA18 TYR 11 H 0.30 0.53 -0.28 -0.55 8.29 8.29 2jpuA18 TYR 11 HA 0.16 0.01 0.51 -0.75 4.56 4.48 2jpuA18 TYR 11 HB2 0.11 0.02 0.10 -0.04 3.06 3.24 2jpuA18 TYR 11 HB3 0.08 0.12 0.14 -0.04 2.98 3.28 2jpuA18 TYR 11 HD2 0.10 0.01 -0.07 -0.04 7.15 7.15 2jpuA18 TYR 11 HE2 0.07 0.05 -0.02 -0.04 6.85 6.91 2jpuA18 GLU 12 H 0.13 0.53 -0.21 -0.55 8.60 8.50 2jpuA18 GLU 12 HA -0.07 0.02 0.43 -0.75 4.29 3.92 2jpuA18 GLU 12 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 2jpuA18 GLU 12 HB3 -0.00 0.20 0.17 -0.04 1.99 2.32 2jpuA18 GLU 12 HG2 -0.05 -0.02 -0.14 -0.04 2.34 2.08 2jpuA18 GLU 12 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2jpuA18 GLU 13 H 0.00 0.41 -0.21 -0.55 8.60 8.26 2jpuA18 GLU 13 HA -0.12 0.05 0.49 -0.75 4.29 3.95 2jpuA18 GLU 13 HB2 0.10 0.15 0.18 -0.04 2.09 2.49 2jpuA18 GLU 13 HB3 0.19 -0.04 0.03 -0.04 1.99 2.13 2jpuA18 GLU 13 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.24 2jpuA18 GLU 13 HG3 -0.09 0.23 0.06 -0.04 2.34 2.49 2jpuA18 ALA 14 H 0.03 0.52 -0.19 -0.55 8.40 8.21 2jpuA18 ALA 14 HA -0.02 -0.01 0.47 -0.75 4.34 4.03 2jpuA18 ALA 14 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 2jpuA18 GLU 15 H -0.23 0.65 -0.12 -0.55 8.60 8.36 2jpuA18 GLU 15 HA -0.08 -0.00 0.43 -0.75 4.29 3.88 2jpuA18 GLU 15 HB2 -0.18 0.12 0.17 -0.04 2.09 2.15 2jpuA18 GLU 15 HB3 -0.10 -0.02 0.00 -0.04 1.99 1.83 2jpuA18 GLU 15 HG2 -0.84 0.07 0.05 -0.04 2.34 1.58 2jpuA18 GLU 15 HG3 -0.35 -0.03 -0.03 -0.04 2.34 1.90 2jpuA18 GLU 16 H -0.13 0.52 -0.28 -0.55 8.60 8.17 2jpuA18 GLU 16 HA -0.13 0.04 0.37 -0.75 4.29 3.81 2jpuA18 GLU 16 HB2 -0.29 0.09 0.29 -0.04 2.09 2.14 2jpuA18 GLU 16 HB3 -0.47 -0.05 -0.02 -0.04 1.99 1.42 2jpuA18 GLU 16 HG2 -0.13 0.11 0.03 -0.04 2.34 2.30 2jpuA18 GLU 16 HG3 -0.19 -0.06 -0.02 -0.04 2.34 2.03 2jpuA18 PHE 17 H -0.09 0.66 -0.06 -0.55 8.34 8.29 2jpuA18 PHE 17 HA -0.04 0.05 0.44 -0.75 4.62 4.32 2jpuA18 PHE 17 HB2 -0.10 0.09 0.03 -0.04 3.15 3.13 2jpuA18 PHE 17 HB3 -0.07 -0.12 -0.13 -0.04 3.06 2.70 2jpuA18 PHE 17 HD2 -0.05 0.03 -0.06 -0.04 7.28 7.16 2jpuA18 PHE 17 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.27 2jpuA18 PHE 17 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.24 2jpuA18 LEU 18 H 0.06 0.58 -0.17 -0.55 8.37 8.29 2jpuA18 LEU 18 HA 0.07 -0.00 0.39 -0.75 4.35 4.05 2jpuA18 LEU 18 HB2 0.12 0.01 0.11 -0.04 1.64 1.84 2jpuA18 LEU 18 HB3 0.05 0.11 0.12 -0.04 1.64 1.88 2jpuA18 LEU 18 HG 0.07 0.02 -0.15 -0.04 1.64 1.53 2jpuA18 LEU 18 HD13 0.13 -0.03 -0.02 -0.04 0.93 0.98 2jpuA18 LEU 18 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.91 2jpuA18 SER 19 H 0.00 0.47 -0.40 -0.55 8.46 7.98 2jpuA18 SER 19 HA 0.01 0.07 0.57 -0.75 4.49 4.39 2jpuA18 SER 19 HB2 -0.03 0.09 0.08 -0.04 3.95 4.04 2jpuA18 SER 19 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.94 2jpuA18 LYS 20 H 0.02 0.19 -0.68 -0.55 8.42 7.40 2jpuA18 LYS 20 HA -0.00 0.13 0.70 -0.75 4.32 4.39 2jpuA18 LYS 20 HB2 -0.02 0.16 0.15 -0.04 1.87 2.12 2jpuA18 LYS 20 HB3 0.09 -0.02 0.14 -0.04 1.79 1.97 2jpuA18 LYS 20 HG2 0.06 -0.07 0.01 -0.04 1.46 1.42 2jpuA18 LYS 20 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 2jpuA18 LYS 20 HD2 -0.02 0.08 0.10 -0.04 1.69 1.82 2jpuA18 LYS 20 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 2jpuA18 LYS 20 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 2jpuA18 LYS 20 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2jpuA18 GLY 21 H 0.04 0.23 -0.17 -0.55 8.43 7.98 2jpuA18 GLY 21 HA2 0.02 0.04 0.21 -0.51 4.01 3.77 2jpuA18 GLY 21 HA3 0.02 0.21 0.84 -0.51 4.01 4.58 2jpuA18 ASP 22 H 0.06 0.30 0.07 -0.55 8.40 8.28 2jpuA18 ASP 22 HA 0.02 0.18 1.01 -0.75 4.63 5.09 2jpuA18 ASP 22 HB2 0.03 0.14 -0.11 -0.04 2.71 2.73 2jpuA18 ASP 22 HB3 0.05 0.02 0.08 -0.04 2.70 2.81 2jpuA18 LEU 23 H 0.02 0.26 0.15 -0.55 8.37 8.24 2jpuA18 LEU 23 HA 0.04 0.15 0.45 -0.75 4.35 4.24 2jpuA18 LEU 23 HB2 0.02 0.05 0.08 -0.04 1.64 1.76 2jpuA18 LEU 23 HB3 0.06 0.01 0.03 -0.04 1.64 1.69 2jpuA18 LEU 23 HG 0.03 0.03 0.03 -0.04 1.64 1.69 2jpuA18 LEU 23 HD13 0.03 0.01 0.00 -0.04 0.93 0.94 2jpuA18 LEU 23 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 2jpuA18 VAL 24 H -0.02 0.11 -0.07 -0.55 8.24 7.70 2jpuA18 VAL 24 HA -0.05 0.12 0.30 -0.75 4.13 3.76 2jpuA18 VAL 24 HB -0.06 -0.04 0.11 -0.04 2.12 2.08 2jpuA18 VAL 24 HG13 -0.07 0.03 0.01 -0.04 0.97 0.89 2jpuA18 VAL 24 HG23 -0.03 0.05 0.12 -0.04 0.95 1.06 2jpuA18 GLN 25 H -0.11 0.13 -0.14 -0.55 8.47 7.81 2jpuA18 GLN 25 HA -0.31 0.08 0.40 -0.75 4.36 3.78 2jpuA18 GLN 25 HB2 -0.21 0.08 0.01 -0.04 2.15 1.99 2jpuA18 GLN 25 HB3 -1.04 0.04 0.04 -0.04 2.02 1.01 2jpuA18 GLN 25 HG2 -0.25 0.03 0.03 -0.04 2.40 2.17 2jpuA18 GLN 25 HG3 -0.13 -0.09 0.04 -0.04 2.39 2.16 2jpuA18 GLN 25 HE21 -0.00 -0.09 0.00 -0.04 6.97 6.84 2jpuA18 GLN 25 HE22 0.07 0.07 -0.01 -0.04 7.69 7.77 2jpuA18 ALA 26 H -0.13 0.17 -0.66 -0.55 8.40 7.23 2jpuA18 ALA 26 HA -0.22 0.09 0.59 -0.75 4.34 4.05 2jpuA18 ALA 26 HB3 -0.15 0.06 0.04 -0.04 1.41 1.32 2jpuA18 CYS 27 H -0.15 0.49 -0.07 -0.55 8.50 8.22 2jpuA18 CYS 27 HA 0.12 0.00 0.33 -0.75 4.58 4.28 2jpuA18 CYS 27 HB2 -0.04 0.16 0.18 -0.04 2.97 3.23 2jpuA18 CYS 27 HB3 0.04 -0.04 0.03 -0.04 2.97 2.96 2jpuA18 GLU 28 H -0.13 0.37 -0.24 -0.55 8.60 8.04 2jpuA18 GLU 28 HA 0.01 0.06 0.45 -0.75 4.29 4.05 2jpuA18 GLU 28 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 2jpuA18 GLU 28 HB3 -0.08 0.03 0.08 -0.04 1.99 1.98 2jpuA18 GLU 28 HG2 -0.20 0.06 0.08 -0.04 2.34 2.23 2jpuA18 GLU 28 HG3 -0.14 0.02 -0.04 -0.04 2.34 2.14 2jpuA18 LYS 29 H -0.16 0.31 -0.38 -0.55 8.42 7.63 2jpuA18 LYS 29 HA 0.11 0.03 0.46 -0.75 4.32 4.16 2jpuA18 LYS 29 HB2 -0.14 0.16 0.16 -0.04 1.87 2.01 2jpuA18 LYS 29 HB3 0.11 0.01 0.06 -0.04 1.79 1.92 2jpuA18 LYS 29 HG2 -0.11 0.19 0.07 -0.04 1.46 1.57 2jpuA18 LYS 29 HG3 0.28 0.00 -0.14 -0.04 1.46 1.56 2jpuA18 LYS 29 HD2 0.28 -0.03 0.03 -0.04 1.69 1.93 2jpuA18 LYS 29 HD3 0.14 -0.05 -0.09 -0.04 1.68 1.63 2jpuA18 LYS 29 HE2 0.33 0.01 -0.02 -0.04 2.99 3.26 2jpuA18 LYS 29 HE3 0.19 -0.01 -0.02 -0.04 2.99 3.10 2jpuA18 TYR 30 H -0.19 0.47 -0.20 -0.55 8.29 7.81 2jpuA18 TYR 30 HA 0.13 0.03 0.49 -0.75 4.56 4.45 2jpuA18 TYR 30 HB2 0.08 0.19 0.14 -0.04 3.06 3.43 2jpuA18 TYR 30 HB3 0.09 -0.04 -0.03 -0.04 2.98 2.95 2jpuA18 TYR 30 HD2 0.08 -0.04 -0.02 -0.04 7.15 7.13 2jpuA18 TYR 30 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.73 2jpuA18 TYR 31 H 0.26 0.42 -0.21 -0.55 8.29 8.22 2jpuA18 TYR 31 HA 0.08 0.01 0.41 -0.75 4.56 4.30 2jpuA18 TYR 31 HB2 0.01 0.06 0.11 -0.04 3.06 3.20 2jpuA18 TYR 31 HB3 0.03 0.16 0.14 -0.04 2.98 3.27 2jpuA18 TYR 31 HD2 -0.08 0.07 -0.18 -0.04 7.15 6.93 2jpuA18 TYR 31 HE2 -0.06 -0.00 -0.08 -0.04 6.85 6.67 2jpuA18 LYS 32 H 0.19 0.48 -0.19 -0.55 8.42 8.34 2jpuA18 LYS 32 HA -0.03 0.02 0.41 -0.75 4.32 3.97 2jpuA18 LYS 32 HB2 0.10 0.07 0.22 -0.04 1.87 2.22 2jpuA18 LYS 32 HB3 -0.34 -0.03 -0.02 -0.04 1.79 1.35 2jpuA18 LYS 32 HG2 0.13 0.02 0.03 -0.04 1.46 1.60 2jpuA18 LYS 32 HG3 0.13 0.01 -0.01 -0.04 1.46 1.55 2jpuA18 LYS 32 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 2jpuA18 LYS 32 HD3 -0.34 -0.01 -0.01 -0.04 1.68 1.27 2jpuA18 LYS 32 HE2 -0.13 -0.06 0.10 -0.04 2.99 2.86 2jpuA18 LYS 32 HE3 0.10 0.02 -0.03 -0.04 2.99 3.03 2jpuA18 ALA 33 H 0.11 0.79 -0.09 -0.55 8.40 8.66 2jpuA18 ALA 33 HA 0.05 -0.03 0.34 -0.75 4.34 3.94 2jpuA18 ALA 33 HB3 0.24 0.04 0.01 -0.04 1.41 1.66 2jpuA18 ALA 34 H 0.12 0.57 -0.29 -0.55 8.40 8.26 2jpuA18 ALA 34 HA 0.10 0.00 0.43 -0.75 4.34 4.12 2jpuA18 ALA 34 HB3 0.30 0.03 0.09 -0.04 1.41 1.78 2jpuA18 GLU 35 H 0.04 0.72 -0.08 -0.55 8.60 8.74 2jpuA18 GLU 35 HA -0.45 -0.03 0.39 -0.75 4.29 3.44 2jpuA18 GLU 35 HB2 -0.13 0.07 0.11 -0.04 2.09 2.10 2jpuA18 GLU 35 HB3 -0.13 0.11 0.14 -0.04 1.99 2.06 2jpuA18 GLU 35 HG2 -0.27 -0.08 -0.02 -0.04 2.34 1.93 2jpuA18 GLU 35 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 2jpuA18 GLU 36 H -0.17 0.67 -0.25 -0.55 8.60 8.32 2jpuA18 GLU 36 HA -0.24 0.03 0.49 -0.75 4.29 3.82 2jpuA18 GLU 36 HB2 -0.08 0.14 0.08 -0.04 2.09 2.18 2jpuA18 GLU 36 HB3 -0.07 -0.14 -0.07 -0.04 1.99 1.67 2jpuA18 GLU 36 HG2 -0.45 0.42 -0.05 -0.04 2.34 2.22 2jpuA18 GLU 36 HG3 -0.39 -0.05 -0.12 -0.04 2.34 1.73 2jpuA18 ALA 37 H -0.10 0.53 -0.19 -0.55 8.40 8.10 2jpuA18 ALA 37 HA -0.08 -0.06 0.40 -0.75 4.34 3.84 2jpuA18 ALA 37 HB3 -0.04 0.06 0.07 -0.04 1.41 1.46 2jpuA18 ILE 38 H -0.32 0.57 -0.20 -0.55 8.25 7.75 2jpuA18 ILE 38 HA -0.36 0.01 0.30 -0.75 4.18 3.37 2jpuA18 ILE 38 HB -0.76 0.12 0.15 -0.04 1.89 1.36 2jpuA18 ILE 38 HG12 -0.57 0.38 0.02 -0.04 1.49 1.28 2jpuA18 ILE 38 HG13 -1.86 -0.05 -0.05 -0.04 1.21 -0.80 2jpuA18 ILE 38 HG23 -0.69 -0.02 -0.09 -0.04 0.93 0.10 2jpuA18 ILE 38 HD13 -0.40 -0.03 -0.05 -0.04 0.88 0.36 2jpuA18 LYS 39 H -0.60 0.48 -0.18 -0.55 8.42 7.57 2jpuA18 LYS 39 HA -1.12 -0.01 0.31 -0.75 4.32 2.75 2jpuA18 LYS 39 HB2 -0.93 -0.02 0.04 -0.04 1.87 0.92 2jpuA18 LYS 39 HB3 -1.72 -0.01 0.10 -0.04 1.79 0.11 2jpuA18 LYS 39 HG2 -0.45 0.18 0.24 -0.04 1.46 1.39 2jpuA18 LYS 39 HG3 -0.29 0.00 -0.01 -0.04 1.46 1.13 2jpuA18 LYS 39 HD2 -0.13 -0.04 0.03 -0.04 1.69 1.50 2jpuA18 LYS 39 HD3 -0.10 -0.00 -0.01 -0.04 1.68 1.52 2jpuA18 LYS 39 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.89 2jpuA18 LYS 39 HE3 -0.93 -0.05 0.01 -0.04 2.99 1.98 2jpuA18 LEU 40 H -0.26 0.46 -0.17 -0.55 8.37 7.86 2jpuA18 LEU 40 HA -0.08 0.03 0.50 -0.75 4.35 4.05 2jpuA18 LEU 40 HB2 -0.11 0.13 0.23 -0.04 1.64 1.85 2jpuA18 LEU 40 HB3 -0.06 0.03 0.04 -0.04 1.64 1.61 2jpuA18 LEU 40 HG -0.04 0.02 0.06 -0.04 1.64 1.64 2jpuA18 LEU 40 HD13 -0.08 0.04 0.01 -0.04 0.93 0.86 2jpuA18 LEU 40 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 2jpuA18 LEU 41 H -0.14 0.65 -0.07 -0.55 8.37 8.26 2jpuA18 LEU 41 HA 0.02 0.03 0.38 -0.75 4.35 4.03 2jpuA18 LEU 41 HB2 -0.14 0.12 0.14 -0.04 1.64 1.72 2jpuA18 LEU 41 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.45 2jpuA18 LEU 41 HG 0.25 0.01 -0.01 -0.04 1.64 1.84 2jpuA18 LEU 41 HD13 0.09 0.01 -0.10 -0.04 0.93 0.89 2jpuA18 LEU 41 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.57 2jpuA18 VAL 42 H -0.18 0.60 -0.17 -0.55 8.24 7.94 2jpuA18 VAL 42 HA -0.04 -0.01 0.38 -0.75 4.13 3.70 2jpuA18 VAL 42 HB -0.11 0.21 0.15 -0.04 2.12 2.33 2jpuA18 VAL 42 HG13 0.25 -0.04 -0.13 -0.04 0.97 1.01 2jpuA18 VAL 42 HG23 -0.20 0.08 -0.01 -0.04 0.95 0.78 2jpuA18 ILE 43 H -0.01 0.46 -0.26 -0.55 8.25 7.88 2jpuA18 ILE 43 HA 0.06 -0.04 0.27 -0.75 4.18 3.72 2jpuA18 ILE 43 HB 0.02 0.15 0.16 -0.04 1.89 2.18 2jpuA18 ILE 43 HG12 0.07 0.29 0.14 -0.04 1.49 1.95 2jpuA18 ILE 43 HG13 0.07 -0.03 0.03 -0.04 1.21 1.24 2jpuA18 ILE 43 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 2jpuA18 ILE 43 HD13 0.17 -0.03 -0.05 -0.04 0.88 0.92 2jpuA18 GLU 44 H 0.01 0.40 -0.08 -0.55 8.60 8.39 2jpuA18 GLU 44 HA 0.03 0.06 0.41 -0.75 4.29 4.03 2jpuA18 GLU 44 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 2jpuA18 GLU 44 HB3 0.05 0.05 0.15 -0.04 1.99 2.20 2jpuA18 GLU 44 HG2 0.05 -0.01 -0.11 -0.04 2.34 2.23 2jpuA18 GLU 44 HG3 0.07 0.02 0.10 -0.04 2.34 2.49 2jpuA18 ASN 45 H 0.02 0.49 -0.27 -0.55 8.53 8.23 2jpuA18 ASN 45 HA 0.02 0.09 0.42 -0.75 4.76 4.53 2jpuA18 ASN 45 HB2 -0.01 0.08 0.10 -0.04 2.88 3.01 2jpuA18 ASN 45 HB3 -0.01 -0.06 0.13 -0.04 2.79 2.82 2jpuA18 ASN 45 HD21 0.02 0.63 0.11 -0.04 7.03 7.75 2jpuA18 ASN 45 HD22 0.08 -0.10 0.00 -0.04 7.74 7.68 2jpuA18 ASN 46 H 0.02 0.37 -0.86 -0.55 8.53 7.52 2jpuA18 ASN 46 HA 0.02 0.08 0.30 -0.75 4.76 4.40 2jpuA18 ASN 46 HB2 0.00 0.08 -0.13 -0.04 2.88 2.80 2jpuA18 ASN 46 HB3 0.00 0.15 0.08 -0.04 2.79 2.99 2jpuA18 ASN 46 HD21 -0.00 0.04 0.07 -0.04 7.03 7.10 2jpuA18 ASN 46 HD22 -0.00 -0.04 0.07 -0.04 7.74 7.73 2jpuA18 LEU 47 H 0.02 0.58 -0.27 -0.55 8.37 8.16 2jpuA18 LEU 47 HA 0.01 0.12 0.45 -0.75 4.35 4.17 2jpuA18 LEU 47 HB2 0.03 0.09 0.18 -0.04 1.64 1.90 2jpuA18 LEU 47 HB3 0.02 -0.18 0.19 -0.04 1.64 1.63 2jpuA18 LEU 47 HG -0.01 0.12 -0.10 -0.04 1.64 1.61 2jpuA18 LEU 47 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.81 2jpuA18 LEU 47 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2jpuA18 LYS 48 H 0.02 0.75 -0.43 -0.55 8.42 8.20 2jpuA18 LYS 48 HA 0.03 0.02 0.31 -0.75 4.32 3.93 2jpuA18 LYS 48 HB2 0.00 0.07 0.06 -0.04 1.87 1.97 2jpuA18 LYS 48 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 2jpuA18 LYS 48 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 2jpuA18 LYS 48 HG3 0.02 0.03 -0.09 -0.04 1.46 1.38 2jpuA18 LYS 48 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 2jpuA18 LYS 48 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2jpuA18 LYS 48 HE2 0.01 0.04 0.03 -0.04 2.99 3.02 2jpuA18 LYS 48 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2jpuA18 GLU 49 H 0.01 0.17 -0.37 -0.55 8.60 7.86 2jpuA18 GLU 49 HA -0.01 0.09 0.29 -0.75 4.29 3.91 2jpuA18 GLU 49 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.03 2jpuA18 GLU 49 HB3 -0.01 0.03 0.01 -0.04 1.99 1.99 2jpuA18 GLU 49 HG2 -0.00 -0.01 0.08 -0.04 2.34 2.37 2jpuA18 GLU 49 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 2jpuA18 ILE 50 H 0.03 0.35 -0.32 -0.55 8.25 7.76 2jpuA18 ILE 50 HA -0.00 0.11 0.50 -0.75 4.18 4.03 2jpuA18 ILE 50 HB 0.14 0.12 0.14 -0.04 1.89 2.25 2jpuA18 ILE 50 HG12 0.04 0.01 0.03 -0.04 1.49 1.52 2jpuA18 ILE 50 HG13 0.03 -0.01 -0.03 -0.04 1.21 1.16 2jpuA18 ILE 50 HG23 0.19 -0.01 -0.16 -0.04 0.93 0.91 2jpuA18 ILE 50 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.80 2jpuA18 THR 51 H 0.03 0.34 -0.02 -0.55 8.28 8.08 2jpuA18 THR 51 HA -0.63 -0.00 0.23 -0.75 4.39 3.24 2jpuA18 THR 51 HB 0.16 0.00 0.03 -0.04 4.32 4.47 2jpuA18 THR 51 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2jpuA18 ASN 52 H -0.07 0.59 -0.34 -0.55 8.53 8.17 2jpuA18 ASN 52 HA -0.09 0.08 0.50 -0.75 4.76 4.49 2jpuA18 ASN 52 HB2 -0.04 0.14 0.03 -0.04 2.88 2.97 2jpuA18 ASN 52 HB3 -0.04 -0.03 -0.01 -0.04 2.79 2.67 2jpuA18 ASN 52 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.92 2jpuA18 ASN 52 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 2jpuA18 ASN 53 H -0.09 0.35 -0.32 -0.55 8.53 7.91 2jpuA18 ASN 53 HA -0.06 0.12 0.66 -0.75 4.76 4.72 2jpuA18 ASN 53 HB2 -0.05 0.15 0.24 -0.04 2.88 3.17 2jpuA18 ASN 53 HB3 -0.04 -0.10 0.08 -0.04 2.79 2.70 2jpuA18 ASN 53 HD21 -0.01 -0.08 0.06 -0.04 7.03 6.95 2jpuA18 ASN 53 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 2jpuA18 VAL 54 H -0.23 0.34 -0.20 -0.55 8.24 7.60 2jpuA18 VAL 54 HA -0.19 0.01 0.58 -0.75 4.13 3.78 2jpuA18 VAL 54 HB -0.80 0.16 0.02 -0.04 2.12 1.47 2jpuA18 VAL 54 HG13 -0.70 -0.01 -0.13 -0.04 0.97 0.09 2jpuA18 VAL 54 HG23 -0.40 0.06 -0.07 -0.04 0.95 0.49 2jpuA18 LYS 55 H -0.18 0.16 -0.60 -0.55 8.42 7.24 2jpuA18 LYS 55 HA -0.15 0.07 0.29 -0.75 4.32 3.77 2jpuA18 LYS 55 HB2 -0.10 0.34 0.11 -0.04 1.87 2.18 2jpuA18 LYS 55 HB3 -0.07 -0.04 -0.00 -0.04 1.79 1.63 2jpuA18 LYS 55 HG2 -0.14 0.15 0.06 -0.04 1.46 1.50 2jpuA18 LYS 55 HG3 -0.08 -0.07 0.05 -0.04 1.46 1.33 2jpuA18 LYS 55 HD2 -0.10 0.05 0.04 -0.04 1.69 1.64 2jpuA18 LYS 55 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.50 2jpuA18 LYS 55 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 2jpuA18 LYS 55 HE3 -0.06 0.04 0.04 -0.04 2.99 2.97 2jpuA18 ASN 56 H -0.10 0.12 -0.74 -0.55 8.53 7.26 2jpuA18 ASN 56 HA -0.05 0.04 0.47 -0.75 4.76 4.48 2jpuA18 ASN 56 HB2 -0.04 0.00 0.08 -0.04 2.88 2.87 2jpuA18 ASN 56 HB3 -0.05 0.01 0.06 -0.04 2.79 2.77 2jpuA18 ASN 56 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.93 2jpuA18 ASN 56 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 2jpuA18 LYS 57 H -0.09 0.27 -0.18 -0.55 8.42 7.86 2jpuA18 LYS 57 HA -0.03 0.11 0.73 -0.75 4.32 4.38 2jpuA18 LYS 57 HB2 -0.07 0.10 0.13 -0.04 1.87 1.98 2jpuA18 LYS 57 HB3 -0.03 -0.22 0.19 -0.04 1.79 1.69 2jpuA18 LYS 57 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.30 2jpuA18 LYS 57 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 2jpuA18 LYS 57 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 2jpuA18 LYS 57 HD3 -0.01 0.12 0.04 -0.04 1.68 1.78 2jpuA18 LYS 57 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2jpuA18 LYS 57 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 2jpuA18 GLY 58 H -0.02 0.03 0.17 -0.55 8.43 8.07 2jpuA18 GLY 58 HA2 -0.04 0.27 0.83 -0.51 4.01 4.56 2jpuA18 GLY 58 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.79 2jpuA18 ARG 59 H -0.00 0.01 0.09 -0.55 8.46 8.01 2jpuA18 ARG 59 HA 0.11 0.21 0.85 -0.75 4.34 4.76 2jpuA18 ARG 59 HB2 0.08 0.02 -0.08 -0.04 1.90 1.88 2jpuA18 ARG 59 HB3 0.08 -0.01 -0.00 -0.04 1.80 1.82 2jpuA18 ARG 59 HG2 0.19 0.10 -0.01 -0.04 1.67 1.91 2jpuA18 ARG 59 HG3 0.17 0.01 0.08 -0.04 1.67 1.89 2jpuA18 ARG 59 HD2 0.11 -0.01 -0.03 -0.04 3.22 3.25 2jpuA18 ARG 59 HD3 0.12 -0.02 -0.01 -0.04 3.22 3.28 2jpuA18 TRP 60 H 0.43 0.12 0.07 -0.55 7.97 8.05 2jpuA18 TRP 60 HA 0.00 0.07 0.36 -0.75 4.62 4.29 2jpuA18 TRP 60 HB2 -0.01 -0.01 0.06 -0.04 3.23 3.24 2jpuA18 TRP 60 HB3 -0.02 -0.00 -0.09 -0.04 3.23 3.08 2jpuA18 TRP 60 HD1 -0.01 -0.01 0.03 -0.04 7.22 7.19 2jpuA18 TRP 60 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.15 2jpuA18 TRP 60 HE3 -0.07 -0.04 -0.13 -0.04 7.59 7.31 2jpuA18 TRP 60 HZ2 -0.04 0.06 -0.03 -0.04 7.44 7.40 2jpuA18 TRP 60 HZ3 -0.08 -0.02 -0.14 -0.04 7.13 6.85 2jpuA18 TRP 60 HH2 -0.06 0.00 -0.04 -0.04 7.19 7.05 2jpuA18 LYS 61 H 0.12 0.15 0.17 -0.55 8.42 8.30 2jpuA18 LYS 61 HA 0.15 0.19 0.73 -0.75 4.32 4.63 2jpuA18 LYS 61 HB2 0.05 0.19 0.12 -0.04 1.87 2.19 2jpuA18 LYS 61 HB3 0.08 -0.08 0.16 -0.04 1.79 1.90 2jpuA18 LYS 61 HG2 0.11 -0.38 -0.06 -0.04 1.46 1.09 2jpuA18 LYS 61 HG3 0.09 0.10 0.09 -0.04 1.46 1.70 2jpuA18 LYS 61 HD2 0.04 0.12 0.03 -0.04 1.69 1.84 2jpuA18 LYS 61 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 2jpuA18 LYS 61 HE2 0.07 -0.09 0.02 -0.04 2.99 2.95 2jpuA18 LYS 61 HE3 0.06 0.05 0.02 -0.04 2.99 3.08 2jpuA18 SER 62 H 0.21 0.27 0.17 -0.55 8.46 8.56 2jpuA18 SER 62 HA 0.37 0.09 0.29 -0.75 4.49 4.49 2jpuA18 SER 62 HB2 0.52 0.05 0.00 -0.04 3.95 4.48 2jpuA18 SER 62 HB3 0.36 0.09 0.11 -0.04 3.93 4.44 2jpuA18 GLU 63 H 0.16 0.11 -0.22 -0.55 8.60 8.11 2jpuA18 GLU 63 HA 0.08 0.12 0.39 -0.75 4.29 4.12 2jpuA18 GLU 63 HB2 0.10 0.04 0.08 -0.04 2.09 2.27 2jpuA18 GLU 63 HB3 0.08 -0.02 0.06 -0.04 1.99 2.07 2jpuA18 GLU 63 HG2 0.06 0.00 0.03 -0.04 2.34 2.38 2jpuA18 GLU 63 HG3 0.06 0.06 -0.01 -0.04 2.34 2.41 2jpuA18 ASN 64 H 0.12 0.15 -0.23 -0.55 8.53 8.02 2jpuA18 ASN 64 HA 0.07 0.10 0.44 -0.75 4.76 4.61 2jpuA18 ASN 64 HB2 0.10 0.01 0.10 -0.04 2.88 3.06 2jpuA18 ASN 64 HB3 0.11 0.00 -0.01 -0.04 2.79 2.85 2jpuA18 ASN 64 HD21 0.04 -0.10 0.00 -0.04 7.03 6.94 2jpuA18 ASN 64 HD22 0.01 0.09 -0.04 -0.04 7.74 7.76 2jpuA18 LEU 65 H 0.16 0.41 -0.30 -0.55 8.37 8.09 2jpuA18 LEU 65 HA -0.11 0.05 0.46 -0.75 4.35 3.99 2jpuA18 LEU 65 HB2 0.23 0.12 0.12 -0.04 1.64 2.07 2jpuA18 LEU 65 HB3 -0.48 -0.02 -0.04 -0.04 1.64 1.06 2jpuA18 LEU 65 HG 0.24 0.15 -0.26 -0.04 1.64 1.72 2jpuA18 LEU 65 HD13 0.17 -0.02 -0.19 -0.04 0.93 0.85 2jpuA18 LEU 65 HD23 -0.28 -0.01 -0.07 -0.04 0.89 0.49 2jpuA18 PHE 66 H 0.22 0.60 -0.11 -0.55 8.34 8.50 2jpuA18 PHE 66 HA 0.04 0.03 0.46 -0.75 4.62 4.40 2jpuA18 PHE 66 HB2 -0.20 0.03 0.10 -0.04 3.15 3.03 2jpuA18 PHE 66 HB3 -0.16 0.11 0.10 -0.04 3.06 3.07 2jpuA18 PHE 66 HD2 -0.20 0.01 -0.09 -0.04 7.28 6.95 2jpuA18 PHE 66 HE2 -0.21 0.01 -0.04 -0.04 7.38 7.10 2jpuA18 PHE 66 HZ -0.12 0.02 -0.03 -0.04 7.32 7.15 2jpuA18 LYS 67 H 0.09 0.40 -0.24 -0.55 8.42 8.12 2jpuA18 LYS 67 HA -0.03 0.05 0.41 -0.75 4.32 4.00 2jpuA18 LYS 67 HB2 0.05 0.11 0.15 -0.04 1.87 2.13 2jpuA18 LYS 67 HB3 0.02 0.11 0.18 -0.04 1.79 2.05 2jpuA18 LYS 67 HG2 -0.01 -0.02 -0.16 -0.04 1.46 1.23 2jpuA18 LYS 67 HG3 0.01 0.00 0.01 -0.04 1.46 1.45 2jpuA18 LYS 67 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 2jpuA18 LYS 67 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 2jpuA18 LYS 67 HE2 0.02 0.01 -0.04 -0.04 2.99 2.95 2jpuA18 LYS 67 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.91 2jpuA18 ALA 68 H -0.06 0.63 -0.15 -0.55 8.40 8.27 2jpuA18 ALA 68 HA -0.07 0.02 0.38 -0.75 4.34 3.91 2jpuA18 ALA 68 HB3 -0.11 0.03 0.11 -0.04 1.41 1.40 2jpuA18 SER 69 H -0.31 0.54 -0.21 -0.55 8.46 7.93 2jpuA18 SER 69 HA -0.26 0.01 0.31 -0.75 4.49 3.80 2jpuA18 SER 69 HB2 -0.34 0.10 0.10 -0.04 3.95 3.77 2jpuA18 SER 69 HB3 -0.19 -0.10 -0.05 -0.04 3.93 3.55 2jpuA18 LYS 70 H -0.33 0.53 -0.31 -0.55 8.42 7.76 2jpuA18 LYS 70 HA -0.25 -0.01 0.46 -0.75 4.32 3.77 2jpuA18 LYS 70 HB2 -0.44 0.18 0.17 -0.04 1.87 1.75 2jpuA18 LYS 70 HB3 -0.16 0.09 0.14 -0.04 1.79 1.82 2jpuA18 LYS 70 HG2 -0.19 -0.04 0.06 -0.04 1.46 1.25 2jpuA18 LYS 70 HG3 -0.12 -0.03 -0.00 -0.04 1.46 1.27 2jpuA18 LYS 70 HD2 -0.06 0.01 -0.11 -0.04 1.69 1.49 2jpuA18 LYS 70 HD3 -0.09 -0.02 -0.16 -0.04 1.68 1.37 2jpuA18 LYS 70 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2jpuA18 LYS 70 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jpuA18 LEU 71 H -0.13 0.63 -0.06 -0.55 8.37 8.26 2jpuA18 LEU 71 HA -0.07 0.04 0.48 -0.75 4.35 4.04 2jpuA18 LEU 71 HB2 -0.07 0.11 0.15 -0.04 1.64 1.78 2jpuA18 LEU 71 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 2jpuA18 LEU 71 HG -0.06 0.31 0.06 -0.04 1.64 1.91 2jpuA18 LEU 71 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2jpuA18 LEU 71 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 2jpuA18 LEU 72 H -0.13 0.51 -0.27 -0.55 8.37 7.94 2jpuA18 LEU 72 HA -0.08 0.04 0.40 -0.75 4.35 3.95 2jpuA18 LEU 72 HB2 -0.16 0.14 0.14 -0.04 1.64 1.72 2jpuA18 LEU 72 HB3 -0.15 -0.10 0.10 -0.04 1.64 1.45 2jpuA18 LEU 72 HG -0.13 0.26 -0.03 -0.04 1.64 1.70 2jpuA18 LEU 72 HD13 -0.20 -0.04 -0.12 -0.04 0.93 0.52 2jpuA18 LEU 72 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 2jpuA18 ARG 73 H -0.10 0.38 -0.66 -0.55 8.46 7.51 2jpuA18 ARG 73 HA -0.08 0.21 0.30 -0.75 4.34 4.01 2jpuA18 ARG 73 HB2 -0.09 0.09 0.18 -0.04 1.90 2.04 2jpuA18 ARG 73 HB3 -0.06 0.05 0.01 -0.04 1.80 1.75 2jpuA18 ARG 73 HG2 -0.06 -0.06 0.13 -0.04 1.67 1.64 2jpuA18 ARG 73 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 2jpuA18 ARG 73 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 2jpuA18 ARG 73 HD3 -0.03 -0.06 0.03 -0.04 3.22 3.12 2jpuA18 SER 74 H -0.06 0.46 -0.40 -0.55 8.46 7.92 2jpuA18 SER 74 HA -0.03 0.04 0.39 -0.75 4.49 4.14 2jpuA18 SER 74 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.93 2jpuA18 SER 74 HB3 -0.04 0.14 0.08 -0.04 3.93 4.07 2jpuA18 ASN 75 H -0.06 0.34 -0.59 -0.55 8.53 7.67 2jpuA18 ASN 75 HA -0.02 0.18 0.94 -0.75 4.76 5.11 2jpuA18 ASN 75 HB2 -0.02 -0.01 0.03 -0.04 2.88 2.83 2jpuA18 ASN 75 HB3 -0.05 0.02 0.20 -0.04 2.79 2.92 2jpuA18 ASN 75 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2jpuA18 ASN 75 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.72 2jpuA18 ASN 76 H -0.08 0.67 0.25 -0.55 8.53 8.82 2jpuA18 ASN 76 HA -0.05 0.17 0.88 -0.75 4.76 5.01 2jpuA18 ASN 76 HB2 -0.08 0.12 -0.08 -0.04 2.88 2.80 2jpuA18 ASN 76 HB3 -0.23 -0.02 0.11 -0.04 2.79 2.62 2jpuA18 ASN 76 HD21 -0.01 0.15 0.07 -0.04 7.03 7.20 2jpuA18 ASN 76 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 2jpuA18 THR 77 H -0.05 0.21 0.16 -0.55 8.28 8.05 2jpuA18 THR 77 HA -0.06 0.17 0.43 -0.75 4.39 4.18 2jpuA18 THR 77 HB -0.03 0.13 0.10 -0.04 4.32 4.48 2jpuA18 THR 77 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.13 2jpuA18 GLU 78 H -0.08 0.07 -0.25 -0.55 8.60 7.80 2jpuA18 GLU 78 HA -0.03 0.14 0.52 -0.75 4.29 4.16 2jpuA18 GLU 78 HB2 -0.08 0.03 0.02 -0.04 2.09 2.02 2jpuA18 GLU 78 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 2jpuA18 GLU 78 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.29 2jpuA18 GLU 78 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.24 2jpuA18 ILE 79 H -0.14 0.18 -0.26 -0.55 8.25 7.49 2jpuA18 ILE 79 HA -0.13 0.00 0.28 -0.75 4.18 3.58 2jpuA18 ILE 79 HB -0.17 0.21 0.05 -0.04 1.89 1.95 2jpuA18 ILE 79 HG12 -0.46 -0.03 0.01 -0.04 1.49 0.96 2jpuA18 ILE 79 HG13 -0.30 -0.10 0.03 -0.04 1.21 0.80 2jpuA18 ILE 79 HG23 -0.19 -0.02 -0.10 -0.04 0.93 0.57 2jpuA18 ILE 79 HD13 -0.35 0.04 0.04 -0.04 0.88 0.57 2jpuA18 PRO 80 HA -0.03 -0.01 0.29 -0.51 4.44 4.18 2jpuA18 PRO 80 HB2 -0.09 0.00 -0.11 -0.04 2.28 2.05 2jpuA18 PRO 80 HB3 -0.17 0.13 -0.15 -0.04 2.02 1.79 2jpuA18 PRO 80 HG2 -0.06 0.16 -0.01 -0.04 2.03 2.09 2jpuA18 PRO 80 HG3 -0.09 0.07 0.08 -0.04 2.03 2.05 2jpuA18 PRO 80 HD2 -0.09 -0.05 -0.32 -0.04 3.68 3.19 2jpuA18 PRO 80 HD3 -0.12 0.24 0.02 -0.04 3.65 3.75 2jpuA18 ILE 81 H -0.01 0.27 -0.56 -0.55 8.25 7.40 2jpuA18 ILE 81 HA 0.05 0.05 0.45 -0.75 4.18 3.98 2jpuA18 ILE 81 HB 0.01 0.15 0.19 -0.04 1.89 2.20 2jpuA18 ILE 81 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2jpuA18 ILE 81 HG13 -0.01 0.21 0.12 -0.04 1.21 1.49 2jpuA18 ILE 81 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2jpuA18 ILE 81 HD13 -0.00 -0.03 0.00 -0.04 0.88 0.81 2jpuA18 LEU 82 H 0.03 0.69 0.02 -0.55 8.37 8.57 2jpuA18 LEU 82 HA 0.05 -0.01 0.34 -0.75 4.35 3.99 2jpuA18 LEU 82 HB2 0.06 0.09 0.10 -0.04 1.64 1.84 2jpuA18 LEU 82 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 2jpuA18 LEU 82 HG -0.00 0.38 0.07 -0.04 1.64 2.04 2jpuA18 LEU 82 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2jpuA18 LEU 82 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 2jpuA18 TRP 83 H 0.22 0.57 -0.21 -0.55 7.97 8.00 2jpuA18 TRP 83 HA 0.03 0.02 0.47 -0.75 4.62 4.38 2jpuA18 TRP 83 HB2 -0.07 0.03 0.03 -0.04 3.23 3.19 2jpuA18 TRP 83 HB3 -0.06 0.11 0.07 -0.04 3.23 3.30 2jpuA18 TRP 83 HD1 -0.06 0.06 -0.10 -0.04 7.22 7.08 2jpuA18 TRP 83 HE1 0.12 -0.02 -0.16 -0.04 10.20 10.10 2jpuA18 TRP 83 HE3 -0.08 0.01 -0.09 -0.04 7.59 7.39 2jpuA18 TRP 83 HZ2 0.13 -0.02 -0.06 -0.04 7.44 7.44 2jpuA18 TRP 83 HZ3 -0.37 -0.02 -0.20 -0.04 7.13 6.50 2jpuA18 TRP 83 HH2 -0.64 0.02 -0.04 -0.04 7.19 6.49 2jpuA18 LYS 84 H 0.17 0.53 -0.27 -0.55 8.42 8.30 2jpuA18 LYS 84 HA 0.21 -0.03 0.39 -0.75 4.32 4.14 2jpuA18 LYS 84 HB2 0.17 0.20 0.18 -0.04 1.87 2.38 2jpuA18 LYS 84 HB3 0.12 0.11 0.14 -0.04 1.79 2.11 2jpuA18 LYS 84 HG2 0.22 -0.06 -0.05 -0.04 1.46 1.52 2jpuA18 LYS 84 HG3 0.33 -0.04 0.05 -0.04 1.46 1.76 2jpuA18 LYS 84 HD2 0.15 0.03 -0.02 -0.04 1.69 1.81 2jpuA18 LYS 84 HD3 0.12 0.00 -0.03 -0.04 1.68 1.73 2jpuA18 LYS 84 HE2 0.16 -0.03 -0.03 -0.04 2.99 3.05 2jpuA18 LYS 84 HE3 0.21 -0.01 -0.02 -0.04 2.99 3.13 2jpuA18 SER 85 H 0.07 0.54 -0.28 -0.55 8.46 8.25 2jpuA18 SER 85 HA 0.04 0.03 0.47 -0.75 4.49 4.28 2jpuA18 SER 85 HB2 0.03 0.20 0.13 -0.04 3.95 4.28 2jpuA18 SER 85 HB3 0.02 -0.07 0.02 -0.04 3.93 3.86 2jpuA18 ALA 86 H -0.02 0.40 -0.22 -0.55 8.40 8.01 2jpuA18 ALA 86 HA 0.03 0.03 0.47 -0.75 4.34 4.12 2jpuA18 ALA 86 HB3 -0.12 0.02 0.06 -0.04 1.41 1.33 2jpuA18 TRP 87 H -0.19 0.76 -0.05 -0.55 7.97 7.94 2jpuA18 TRP 87 HA -0.23 -0.01 0.43 -0.75 4.62 4.05 2jpuA18 TRP 87 HB2 -0.60 0.00 0.04 -0.04 3.23 2.63 2jpuA18 TRP 87 HB3 -0.19 0.09 0.22 -0.04 3.23 3.31 2jpuA18 TRP 87 HD1 -0.04 0.06 -0.06 -0.04 7.22 7.14 2jpuA18 TRP 87 HE1 -0.19 0.02 -0.06 -0.04 10.20 9.93 2jpuA18 TRP 87 HE3 -0.01 -0.00 0.00 -0.04 7.59 7.54 2jpuA18 TRP 87 HZ2 -0.17 0.03 -0.04 -0.04 7.44 7.22 2jpuA18 TRP 87 HZ3 0.09 -0.06 -0.05 -0.04 7.13 7.06 2jpuA18 TRP 87 HH2 -0.01 -0.01 -0.06 -0.04 7.19 7.07 2jpuA18 THR 88 H 0.06 0.72 -0.20 -0.55 8.28 8.31 2jpuA18 THR 88 HA -0.24 -0.01 0.35 -0.75 4.39 3.74 2jpuA18 THR 88 HB -0.00 0.16 0.12 -0.04 4.32 4.56 2jpuA18 THR 88 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 2jpuA18 LEU 89 H -0.06 0.34 -0.49 -0.55 8.37 7.61 2jpuA18 LEU 89 HA -0.08 -0.01 0.34 -0.75 4.35 3.85 2jpuA18 LEU 89 HB2 -0.00 0.22 0.12 -0.04 1.64 1.94 2jpuA18 LEU 89 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.52 2jpuA18 LEU 89 HG 0.02 0.30 0.20 -0.04 1.64 2.12 2jpuA18 LEU 89 HD13 0.13 -0.03 0.01 -0.04 0.93 1.00 2jpuA18 LEU 89 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.77 2jpuA18 HIS 90 H -0.18 0.41 -0.26 -0.55 8.41 7.84 2jpuA18 HIS 90 HA -0.31 0.05 0.49 -0.75 4.63 4.10 2jpuA18 HIS 90 HB2 -0.57 -0.03 0.08 -0.04 3.26 2.71 2jpuA18 HIS 90 HB3 -0.59 0.15 0.14 -0.04 3.20 2.86 2jpuA18 HIS 90 HD2 -0.57 0.01 -0.13 -0.04 6.97 6.24 2jpuA18 HIS 90 HE1 -0.15 0.00 -0.00 -0.04 7.75 7.55 2jpuA18 VAL 91 H -0.49 0.44 -0.13 -0.55 8.24 7.50 2jpuA18 VAL 91 HA -0.48 0.05 0.45 -0.75 4.13 3.39 2jpuA18 VAL 91 HB -0.34 0.09 0.15 -0.04 2.12 1.98 2jpuA18 VAL 91 HG13 -0.20 -0.01 -0.05 -0.04 0.97 0.67 2jpuA18 VAL 91 HG23 -1.02 0.07 -0.04 -0.04 0.95 -0.08 2jpuA18 GLU 92 H -0.24 0.60 -0.19 -0.55 8.60 8.22 2jpuA18 GLU 92 HA -0.09 0.07 0.49 -0.75 4.29 4.01 2jpuA18 GLU 92 HB2 -0.13 0.10 0.08 -0.04 2.09 2.10 2jpuA18 GLU 92 HB3 -0.15 -0.04 0.12 -0.04 1.99 1.87 2jpuA18 GLU 92 HG2 -0.05 0.06 0.01 -0.04 2.34 2.33 2jpuA18 GLU 92 HG3 0.04 -0.07 0.00 -0.04 2.34 2.28 2jpuA18 GLY 93 H -0.32 0.29 -0.97 -0.55 8.43 6.89 2jpuA18 GLY 93 HA2 -0.29 0.04 0.23 -0.51 4.01 3.49 2jpuA18 GLY 93 HA3 -0.30 0.09 0.23 -0.51 4.01 3.51 2jpuA18 PHE 94 H -0.09 0.28 -0.56 -0.55 8.34 7.42 2jpuA18 PHE 94 HA -0.14 0.05 0.43 -0.75 4.62 4.20 2jpuA18 PHE 94 HB2 -0.13 0.06 0.12 -0.04 3.15 3.17 2jpuA18 PHE 94 HB3 -0.05 0.00 0.05 -0.04 3.06 3.02 2jpuA18 PHE 94 HD2 -0.02 -0.00 -0.05 -0.04 7.28 7.17 2jpuA18 PHE 94 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.30 2jpuA18 PHE 94 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 2jpuA18 HIS 95 H -0.29 0.36 -0.39 -0.55 8.41 7.55 2jpuA18 HIS 95 HA -0.21 0.19 0.88 -0.75 4.63 4.73 2jpuA18 HIS 95 HB2 -0.05 -0.03 0.19 -0.04 3.26 3.33 2jpuA18 HIS 95 HB3 0.01 -0.03 -0.00 -0.04 3.20 3.13 2jpuA18 HIS 95 HD2 0.08 -0.07 0.02 -0.04 6.97 6.95 2jpuA18 HIS 95 HE1 -0.02 -0.10 -0.04 -0.04 7.75 7.54 2jpuA18 GLU 96 H -0.20 0.38 -0.57 -0.55 8.60 7.66 2jpuA18 GLU 96 HA -0.14 0.06 0.33 -0.75 4.29 3.78 2jpuA18 GLU 96 HB2 -0.05 0.26 0.07 -0.04 2.09 2.33 2jpuA18 GLU 96 HB3 -0.07 -0.10 0.05 -0.04 1.99 1.82 2jpuA18 GLU 96 HG2 -0.10 -0.00 -0.34 -0.04 2.34 1.86 2jpuA18 GLU 96 HG3 -0.06 -0.01 -0.09 -0.04 2.34 2.14 2jpuA18 LEU 97 H -0.10 0.14 0.07 -0.55 8.37 7.93 2jpuA18 LEU 97 HA -0.13 0.16 0.55 -0.75 4.35 4.18 2jpuA18 LEU 97 HB2 -0.08 -0.01 0.22 -0.04 1.64 1.73 2jpuA18 LEU 97 HB3 -0.07 -0.05 0.20 -0.04 1.64 1.68 2jpuA18 LEU 97 HG -0.09 -0.01 0.04 -0.04 1.64 1.54 2jpuA18 LEU 97 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.73 2jpuA18 LEU 97 HD23 -0.12 -0.00 0.01 -0.04 0.89 0.73 2jpuA18 SER 98 H -0.08 0.76 -0.15 -0.55 8.46 8.44 2jpuA18 SER 98 HA -0.00 0.14 0.79 -0.75 4.49 4.67 2jpuA18 SER 98 HB2 0.11 0.09 0.07 -0.04 3.95 4.18 2jpuA18 SER 98 HB3 0.03 -0.05 0.14 -0.04 3.93 4.01 2jpuA18 LEU 99 H -0.02 0.04 -0.47 -0.55 8.37 7.38 2jpuA18 LEU 99 HA 0.04 0.03 0.32 -0.75 4.35 3.97 2jpuA18 LEU 99 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.56 2jpuA18 LEU 99 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2jpuA18 LEU 99 HG -0.05 -0.07 -0.00 -0.04 1.64 1.48 2jpuA18 LEU 99 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2jpuA18 LEU 99 HD23 -0.05 0.04 -0.01 -0.04 0.89 0.83 2jpuA18 ASN 100 H 0.03 0.08 0.18 -0.55 8.53 8.28 2jpuA18 ASN 100 HA 0.02 0.18 0.43 -0.75 4.76 4.65 2jpuA18 ASN 100 HB2 0.02 -0.14 0.10 -0.04 2.88 2.82 2jpuA18 ASN 100 HB3 0.02 -0.03 0.14 -0.04 2.79 2.88 2jpuA18 ASN 100 HD21 0.02 -0.08 0.09 -0.04 7.03 7.02 2jpuA18 ASN 100 HD22 0.02 0.09 0.06 -0.04 7.74 7.88 2jpuA18 GLU 101 H 0.02 0.21 0.21 -0.55 8.60 8.49 2jpuA18 GLU 101 HA 0.03 0.12 0.33 -0.75 4.29 4.02 2jpuA18 GLU 101 HB2 0.02 0.08 0.16 -0.04 2.09 2.32 2jpuA18 GLU 101 HB3 0.02 -0.04 0.15 -0.04 1.99 2.08 2jpuA18 GLU 101 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.14 2jpuA18 GLU 101 HG3 0.03 0.02 0.04 -0.04 2.34 2.40 2jpuA18 LYS 102 H 0.02 0.11 -0.09 -0.55 8.42 7.91 2jpuA18 LYS 102 HA 0.01 0.12 0.36 -0.75 4.32 4.06 2jpuA18 LYS 102 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 2jpuA18 LYS 102 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 2jpuA18 LYS 102 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.24 2jpuA18 LYS 102 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 2jpuA18 LYS 102 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 2jpuA18 LYS 102 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 2jpuA18 LYS 102 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.89 2jpuA18 LYS 102 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2jpuA18 GLU 103 H 0.02 0.08 -0.32 -0.55 8.60 7.83 2jpuA18 GLU 103 HA 0.00 0.07 0.41 -0.75 4.29 4.01 2jpuA18 GLU 103 HB2 0.02 0.11 0.09 -0.04 2.09 2.27 2jpuA18 GLU 103 HB3 0.01 0.03 -0.04 -0.04 1.99 1.96 2jpuA18 GLU 103 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 2jpuA18 GLU 103 HG3 0.01 0.03 0.03 -0.04 2.34 2.38 2jpuA18 VAL 104 H 0.03 0.46 -0.26 -0.55 8.24 7.92 2jpuA18 VAL 104 HA 0.03 0.00 0.39 -0.75 4.13 3.80 2jpuA18 VAL 104 HB 0.07 0.18 0.14 -0.04 2.12 2.46 2jpuA18 VAL 104 HG13 0.26 -0.02 -0.08 -0.04 0.97 1.09 2jpuA18 VAL 104 HG23 0.08 0.06 -0.10 -0.04 0.95 0.95 2jpuA18 LYS 105 H 0.01 0.52 -0.16 -0.55 8.42 8.24 2jpuA18 LYS 105 HA 0.00 0.03 0.35 -0.75 4.32 3.96 2jpuA18 LYS 105 HB2 0.01 0.12 0.14 -0.04 1.87 2.10 2jpuA18 LYS 105 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2jpuA18 LYS 105 HG2 0.03 0.28 0.05 -0.04 1.46 1.77 2jpuA18 LYS 105 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.37 2jpuA18 LYS 105 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2jpuA18 LYS 105 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 2jpuA18 LYS 105 HE2 0.04 0.04 -0.03 -0.04 2.99 2.99 2jpuA18 LYS 105 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2jpuA18 LYS 106 H -0.02 0.42 -0.26 -0.55 8.42 8.01 2jpuA18 LYS 106 HA -0.02 0.08 0.63 -0.75 4.32 4.26 2jpuA18 LYS 106 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 2jpuA18 LYS 106 HB3 -0.01 0.09 0.15 -0.04 1.79 1.97 2jpuA18 LYS 106 HG2 -0.01 -0.11 -0.12 -0.04 1.46 1.18 2jpuA18 LYS 106 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 2jpuA18 LYS 106 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2jpuA18 LYS 106 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2jpuA18 LYS 106 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2jpuA18 LYS 106 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2jpuA18 LEU 107 H -0.08 0.66 -0.04 -0.55 8.37 8.36 2jpuA18 LEU 107 HA -0.07 -0.02 0.28 -0.75 4.35 3.77 2jpuA18 LEU 107 HB2 -0.12 0.19 0.20 -0.04 1.64 1.87 2jpuA18 LEU 107 HB3 -0.34 -0.03 -0.04 -0.04 1.64 1.19 2jpuA18 LEU 107 HG 0.01 0.00 -0.07 -0.04 1.64 1.54 2jpuA18 LEU 107 HD13 -0.00 -0.04 -0.23 -0.04 0.93 0.61 2jpuA18 LEU 107 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 2jpuA18 LYS 108 H -0.30 0.51 -0.28 -0.55 8.42 7.79 2jpuA18 LYS 108 HA -0.35 0.00 0.39 -0.75 4.32 3.61 2jpuA18 LYS 108 HB2 -0.31 0.08 0.07 -0.04 1.87 1.67 2jpuA18 LYS 108 HB3 -0.04 0.10 -0.00 -0.04 1.79 1.81 2jpuA18 LYS 108 HG2 0.25 -0.05 -0.02 -0.04 1.46 1.61 2jpuA18 LYS 108 HG3 0.22 -0.04 0.00 -0.04 1.46 1.61 2jpuA18 LYS 108 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 2jpuA18 LYS 108 HD3 0.12 0.03 -0.05 -0.04 1.68 1.74 2jpuA18 LYS 108 HE2 0.08 0.05 -0.07 -0.04 2.99 3.01 2jpuA18 LYS 108 HE3 0.20 -0.04 -0.08 -0.04 2.99 3.03 2jpuA18 GLU 109 H -0.05 0.35 -0.37 -0.55 8.60 7.97 2jpuA18 GLU 109 HA 0.03 0.05 0.49 -0.75 4.29 4.11 2jpuA18 GLU 109 HB2 -0.01 0.13 0.20 -0.04 2.09 2.37 2jpuA18 GLU 109 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 2jpuA18 GLU 109 HG2 -0.00 0.24 0.16 -0.04 2.34 2.70 2jpuA18 GLU 109 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2jpuA18 ASP 110 H -0.02 0.63 0.02 -0.55 8.40 8.48 2jpuA18 ASP 110 HA 0.01 0.04 0.48 -0.75 4.63 4.40 2jpuA18 ASP 110 HB2 -0.01 0.07 0.16 -0.04 2.71 2.88 2jpuA18 ASP 110 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 2jpuA18 VAL 111 H -0.01 0.81 -0.03 -0.55 8.24 8.45 2jpuA18 VAL 111 HA 0.07 -0.01 0.40 -0.75 4.13 3.85 2jpuA18 VAL 111 HB 0.08 0.09 0.13 -0.04 2.12 2.38 2jpuA18 VAL 111 HG13 0.21 -0.03 -0.08 -0.04 0.97 1.03 2jpuA18 VAL 111 HG23 0.08 0.03 0.03 -0.04 0.95 1.05 2jpuA18 ARG 112 H 0.05 0.53 -0.34 -0.55 8.46 8.15 2jpuA18 ARG 112 HA -0.19 -0.05 0.38 -0.75 4.34 3.73 2jpuA18 ARG 112 HB2 0.07 0.24 0.22 -0.04 1.90 2.39 2jpuA18 ARG 112 HB3 -0.01 0.13 0.18 -0.04 1.80 2.06 2jpuA18 ARG 112 HG2 -0.18 -0.08 -0.07 -0.04 1.67 1.31 2jpuA18 ARG 112 HG3 -0.43 -0.03 0.04 -0.04 1.67 1.20 2jpuA18 ARG 112 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2jpuA18 ARG 112 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 2jpuA18 LYS 113 H 0.00 0.56 -0.25 -0.55 8.42 8.18 2jpuA18 LYS 113 HA 0.01 0.01 0.38 -0.75 4.32 3.97 2jpuA18 LYS 113 HB2 0.01 0.24 0.20 -0.04 1.87 2.28 2jpuA18 LYS 113 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 2jpuA18 LYS 113 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2jpuA18 LYS 113 HG3 0.01 0.29 0.13 -0.04 1.46 1.85 2jpuA18 LYS 113 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2jpuA18 LYS 113 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2jpuA18 LYS 113 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2jpuA18 LYS 113 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2jpuA18 LEU 114 H 0.02 0.41 -0.26 -0.55 8.37 7.99 2jpuA18 LEU 114 HA 0.02 0.04 0.43 -0.75 4.35 4.08 2jpuA18 LEU 114 HB2 0.02 0.01 0.07 -0.04 1.64 1.71 2jpuA18 LEU 114 HB3 0.05 0.14 0.16 -0.04 1.64 1.95 2jpuA18 LEU 114 HG 0.00 -0.05 -0.16 -0.04 1.64 1.40 2jpuA18 LEU 114 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.79 2jpuA18 LEU 114 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.90 2jpuA18 VAL 115 H 0.01 0.81 -0.03 -0.55 8.24 8.47 2jpuA18 VAL 115 HA 0.01 -0.04 0.45 -0.75 4.13 3.80 2jpuA18 VAL 115 HB -0.15 0.16 0.16 -0.04 2.12 2.25 2jpuA18 VAL 115 HG13 -0.07 -0.05 -0.24 -0.04 0.97 0.58 2jpuA18 VAL 115 HG23 0.10 0.06 -0.06 -0.04 0.95 1.00 2jpuA18 ILE 116 H -0.04 0.76 -0.12 -0.55 8.25 8.31 2jpuA18 ILE 116 HA -0.05 -0.03 0.38 -0.75 4.18 3.73 2jpuA18 ILE 116 HB 0.02 0.17 0.10 -0.04 1.89 2.14 2jpuA18 ILE 116 HG12 -0.08 0.43 0.09 -0.04 1.49 1.89 2jpuA18 ILE 116 HG13 -0.04 -0.03 -0.01 -0.04 1.21 1.09 2jpuA18 ILE 116 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2jpuA18 ILE 116 HD13 -0.10 -0.04 -0.01 -0.04 0.88 0.69 2jpuA18 PHE 117 H 0.14 0.30 -0.54 -0.55 8.34 7.69 2jpuA18 PHE 117 HA -0.04 0.06 0.39 -0.75 4.62 4.28 2jpuA18 PHE 117 HB2 -0.03 0.12 0.15 -0.04 3.15 3.34 2jpuA18 PHE 117 HB3 -0.05 0.07 0.11 -0.04 3.06 3.15 2jpuA18 PHE 117 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.12 2jpuA18 PHE 117 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.32 2jpuA18 PHE 117 HZ -0.02 0.03 -0.02 -0.04 7.32 7.27 2jpuA18 ALA 118 H 0.10 0.53 -0.02 -0.55 8.40 8.46 2jpuA18 ALA 118 HA 0.02 0.09 0.49 -0.75 4.34 4.19 2jpuA18 ALA 118 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.51 2jpuA18 VAL 119 H -0.02 0.83 0.00 -0.55 8.24 8.50 2jpuA18 VAL 119 HA -0.04 -0.11 0.48 -0.75 4.13 3.71 2jpuA18 VAL 119 HB -0.05 0.15 0.15 -0.04 2.12 2.33 2jpuA18 VAL 119 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2jpuA18 VAL 119 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 2jpuA18 ASN 120 H -0.12 0.58 -0.25 -0.55 8.53 8.18 2jpuA18 ASN 120 HA -0.17 0.06 0.17 -0.75 4.76 4.07 2jpuA18 ASN 120 HB2 -0.16 0.24 0.18 -0.04 2.88 3.10 2jpuA18 ASN 120 HB3 -0.36 0.08 0.05 -0.04 2.79 2.52 2jpuA18 ASN 120 HD21 -0.05 0.03 0.02 -0.04 7.03 6.99 2jpuA18 ASN 120 HD22 0.03 -0.07 0.02 -0.04 7.74 7.68 2jpuA18 SER 121 H -0.27 0.28 -0.54 -0.55 8.46 7.38 2jpuA18 SER 121 HA -0.62 -0.00 0.29 -0.75 4.49 3.41 2jpuA18 SER 121 HB2 -0.10 0.09 0.15 -0.04 3.95 4.06 2jpuA18 SER 121 HB3 -0.10 0.10 0.14 -0.04 3.93 4.03 2jpuA18 LEU 122 H -0.17 0.29 -0.18 -0.55 8.37 7.77 2jpuA18 LEU 122 HA -0.05 0.18 0.88 -0.75 4.35 4.61 2jpuA18 LEU 122 HB2 -0.05 -0.05 0.13 -0.04 1.64 1.63 2jpuA18 LEU 122 HB3 -0.02 0.03 0.04 -0.04 1.64 1.65 2jpuA18 LEU 122 HG -0.01 0.06 0.03 -0.04 1.64 1.68 2jpuA18 LEU 122 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2jpuA18 LEU 122 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 2jpuA18 GLU 123 H -0.15 0.47 -0.05 -0.55 8.60 8.33 2jpuA18 GLU 123 HA 0.01 0.24 0.78 -0.75 4.29 4.57 2jpuA18 GLU 123 HB2 -0.05 0.05 0.08 -0.04 2.09 2.12 2jpuA18 GLU 123 HB3 0.00 -0.06 0.18 -0.04 1.99 2.06 2jpuA18 GLU 123 HG2 -0.00 0.30 0.11 -0.04 2.34 2.70 2jpuA18 GLU 123 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.19 2jpuA18 HIS 124 H -0.01 0.23 -0.56 -0.55 8.41 7.53 2jpuA18 HIS 124 HA 0.04 -0.04 0.54 -0.75 4.63 4.41 2jpuA18 HIS 124 HB2 0.03 0.07 0.12 -0.04 3.26 3.44 2jpuA18 HIS 124 HB3 0.08 -0.23 0.01 -0.04 3.20 3.01 2jpuA18 HIS 124 HD2 -0.03 0.06 0.11 -0.04 6.97 7.06 2jpuA18 HIS 124 HE1 -0.25 -0.08 -0.11 -0.04 7.75 7.27 2jpuA18 HIS 125 H 0.23 0.17 0.26 -0.55 8.41 8.53 2jpuA18 HIS 125 HA 0.13 0.30 0.83 -0.75 4.63 5.13 2jpuA18 HIS 125 HB2 0.02 0.07 0.03 -0.04 3.26 3.34 2jpuA18 HIS 125 HB3 0.03 -0.04 0.04 -0.04 3.20 3.19 2jpuA18 HIS 125 HD2 -0.05 -0.03 0.03 -0.04 6.97 6.88 2jpuA18 HIS 125 HE1 -0.33 0.07 0.03 -0.04 7.75 7.48 2jpuA18 HIS 126 H 0.27 0.03 0.03 -0.55 8.41 8.20 2jpuA18 HIS 126 HA 0.08 0.07 0.44 -0.75 4.63 4.46 2jpuA18 HIS 126 HB2 0.04 -0.00 0.11 -0.04 3.26 3.37 2jpuA18 HIS 126 HB3 -0.05 0.02 0.03 -0.04 3.20 3.15 2jpuA18 HIS 126 HD2 -0.05 0.01 -0.20 -0.04 6.97 6.69 2jpuA18 HIS 126 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2jpuA18 HIS 127 H 0.19 0.06 -0.48 -0.55 8.41 7.64 2jpuA18 HIS 127 HA -0.03 0.02 0.50 -0.75 4.63 4.37 2jpuA18 HIS 127 HB2 0.00 -0.01 0.01 -0.04 3.26 3.22 2jpuA18 HIS 127 HB3 0.00 0.05 0.02 -0.04 3.20 3.24 2jpuA18 HIS 127 HD2 -0.03 -0.03 -0.00 -0.04 6.97 6.86 2jpuA18 HIS 127 HE1 -0.18 -0.01 -0.05 -0.04 7.75 7.47 2jpuA18 HIS 128 H -0.03 0.12 0.20 -0.55 8.41 8.16 2jpuA18 HIS 128 HA -0.11 0.01 0.18 -0.75 4.63 3.96 2jpuA18 HIS 128 HB2 -0.13 0.05 0.16 -0.04 3.26 3.30 2jpuA18 HIS 128 HB3 -0.14 -0.03 0.19 -0.04 3.20 3.18 2jpuA18 HIS 128 HD2 -0.04 0.01 0.01 -0.04 6.97 6.90 2jpuA18 HIS 128 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.62 2jpuA18 HIS 129 H -0.30 0.15 0.13 -0.55 8.41 7.85 2jpuA18 HIS 129 HA -0.39 0.02 0.11 -0.75 4.63 3.62 2jpuA18 HIS 129 HB2 -0.18 -0.06 0.12 -0.04 3.26 3.10 2jpuA18 HIS 129 HB3 -0.32 0.26 0.08 -0.04 3.20 3.18 2jpuA18 HIS 129 HD2 -0.06 -0.04 0.01 -0.04 6.97 6.83 2jpuA18 HIS 129 HE1 -0.12 0.02 0.02 -0.04 7.75 7.63