============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 7 0.840 -1.555 5.279 14.279 -99.200 -91.000 HIS 26 0.900 -3.031 15.913 -9.666 -99.200 -91.000 PHE 61 1.000 1.347 -2.693 3.115 -99.200 -91.000 HIS 75 0.900 -19.706 -23.626 -5.435 -99.200 -91.000 HIS 78 0.900 -17.748 -26.378 -10.042 -99.200 -91.000 HIS 79 0.900 -20.760 -33.562 -5.789 -99.200 -91.000 HIS 80 0.900 -19.657 -32.183 -13.784 -99.200 -91.000 HIS 81 0.900 -25.236 -38.133 -8.717 -99.200 -91.000 HIS 82 0.900 -22.020 -40.090 -15.779 -99.200 -91.000 HIS 83 0.900 -28.639 -41.985 -16.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpqA18 MET 1 HA 0.00 -0.04 0.16 -0.75 4.52 3.88 2jpqA18 MET 1 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 2jpqA18 MET 1 HB3 0.00 -0.01 0.07 -0.04 2.03 2.06 2jpqA18 MET 1 HG2 0.00 -0.02 -0.25 -0.04 2.63 2.32 2jpqA18 MET 1 HG3 0.00 0.00 -0.04 -0.04 2.56 2.48 2jpqA18 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2jpqA18 PRO 2 HA 0.02 0.03 0.58 -0.51 4.44 4.56 2jpqA18 PRO 2 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.13 2jpqA18 PRO 2 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 2jpqA18 PRO 2 HG2 0.00 -0.00 0.03 -0.04 2.03 2.02 2jpqA18 PRO 2 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2jpqA18 PRO 2 HD2 0.01 0.11 0.13 -0.04 3.68 3.89 2jpqA18 PRO 2 HD3 0.00 0.09 0.14 -0.04 3.65 3.85 2jpqA18 ILE 3 H 0.04 0.15 0.19 -0.55 8.25 8.08 2jpqA18 ILE 3 HA 0.04 0.14 0.52 -0.75 4.18 4.12 2jpqA18 ILE 3 HB 0.08 -0.02 -0.01 -0.04 1.89 1.90 2jpqA18 ILE 3 HG12 0.06 0.00 0.16 -0.04 1.49 1.68 2jpqA18 ILE 3 HG13 0.09 0.00 0.01 -0.04 1.21 1.28 2jpqA18 ILE 3 HG23 0.05 0.03 -0.06 -0.04 0.93 0.91 2jpqA18 ILE 3 HD13 0.12 0.00 -0.00 -0.04 0.88 0.96 2jpqA18 THR 4 H 0.07 0.16 0.02 -0.55 8.28 7.98 2jpqA18 THR 4 HA 0.03 0.08 0.27 -0.75 4.39 4.02 2jpqA18 THR 4 HB 0.10 0.23 -0.01 -0.04 4.32 4.60 2jpqA18 THR 4 HG23 0.24 -0.02 -0.16 -0.04 1.22 1.24 2jpqA18 SER 5 H -0.13 0.26 0.10 -0.55 8.46 8.14 2jpqA18 SER 5 HA 0.06 0.12 0.55 -0.75 4.49 4.47 2jpqA18 SER 5 HB2 -0.02 -0.20 0.21 -0.04 3.95 3.90 2jpqA18 SER 5 HB3 0.02 0.16 -0.12 -0.04 3.93 3.95 2jpqA18 LYS 6 H -0.09 0.18 0.15 -0.55 8.42 8.10 2jpqA18 LYS 6 HA -0.09 0.04 0.31 -0.75 4.32 3.82 2jpqA18 LYS 6 HB2 -0.14 -0.03 -0.14 -0.04 1.87 1.52 2jpqA18 LYS 6 HB3 -0.29 0.23 0.20 -0.04 1.79 1.89 2jpqA18 LYS 6 HG2 -0.10 -0.02 0.20 -0.04 1.46 1.50 2jpqA18 LYS 6 HG3 -0.07 -0.02 0.09 -0.04 1.46 1.42 2jpqA18 LYS 6 HD2 -0.07 0.00 0.01 -0.04 1.69 1.59 2jpqA18 LYS 6 HD3 -0.10 0.03 0.03 -0.04 1.68 1.59 2jpqA18 LYS 6 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.93 2jpqA18 LYS 6 HE3 -0.04 0.01 0.02 -0.04 2.99 2.93 2jpqA18 TYR 7 H -0.07 -0.02 -0.28 -0.55 8.29 7.38 2jpqA18 TYR 7 HA 0.00 0.19 0.76 -0.75 4.56 4.76 2jpqA18 TYR 7 HB2 0.01 -0.03 -0.10 -0.04 3.06 2.90 2jpqA18 TYR 7 HB3 0.01 0.00 -0.01 -0.04 2.98 2.94 2jpqA18 TYR 7 HD2 0.01 -0.03 -0.09 -0.04 7.15 6.99 2jpqA18 TYR 7 HE2 0.01 -0.00 -0.17 -0.04 6.85 6.64 2jpqA18 THR 8 H 0.13 0.18 0.13 -0.55 8.28 8.17 2jpqA18 THR 8 HA 0.05 0.12 0.64 -0.75 4.39 4.45 2jpqA18 THR 8 HB 0.05 -0.04 0.18 -0.04 4.32 4.47 2jpqA18 THR 8 HG23 0.03 -0.04 0.00 -0.04 1.22 1.17 2jpqA18 ASP 9 H 0.04 0.24 0.21 -0.55 8.40 8.33 2jpqA18 ASP 9 HA 0.05 0.11 0.29 -0.75 4.63 4.31 2jpqA18 ASP 9 HB2 0.03 0.09 0.15 -0.04 2.71 2.94 2jpqA18 ASP 9 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 2jpqA18 GLU 10 H 0.02 0.10 -0.17 -0.55 8.60 8.00 2jpqA18 GLU 10 HA 0.01 0.09 0.38 -0.75 4.29 4.03 2jpqA18 GLU 10 HB2 0.02 -0.05 0.05 -0.04 2.09 2.06 2jpqA18 GLU 10 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 2jpqA18 GLU 10 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 2jpqA18 GLU 10 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2jpqA18 GLN 11 H 0.02 0.13 -0.33 -0.55 8.47 7.75 2jpqA18 GLN 11 HA 0.00 0.05 0.32 -0.75 4.36 3.98 2jpqA18 GLN 11 HB2 0.02 0.15 0.14 -0.04 2.15 2.41 2jpqA18 GLN 11 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 2jpqA18 GLN 11 HG2 0.03 -0.11 0.09 -0.04 2.40 2.37 2jpqA18 GLN 11 HG3 0.03 0.02 0.07 -0.04 2.39 2.48 2jpqA18 GLN 11 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 2jpqA18 GLN 11 HE22 0.01 0.03 0.00 -0.04 7.69 7.68 2jpqA18 VAL 12 H 0.01 0.33 -0.18 -0.55 8.24 7.84 2jpqA18 VAL 12 HA -0.04 0.04 0.37 -0.75 4.13 3.75 2jpqA18 VAL 12 HB 0.01 0.09 0.14 -0.04 2.12 2.32 2jpqA18 VAL 12 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 2jpqA18 VAL 12 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.89 2jpqA18 GLU 13 H 0.01 0.70 -0.04 -0.55 8.60 8.72 2jpqA18 GLU 13 HA 0.00 0.02 0.29 -0.75 4.29 3.85 2jpqA18 GLU 13 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2jpqA18 GLU 13 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 2jpqA18 GLU 13 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 2jpqA18 GLU 13 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 2jpqA18 LYS 14 H 0.00 0.63 -0.16 -0.55 8.42 8.33 2jpqA18 LYS 14 HA 0.00 0.04 0.41 -0.75 4.32 4.02 2jpqA18 LYS 14 HB2 -0.00 0.06 0.09 -0.04 1.87 1.98 2jpqA18 LYS 14 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 2jpqA18 LYS 14 HG2 0.00 0.35 0.13 -0.04 1.46 1.91 2jpqA18 LYS 14 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 2jpqA18 LYS 14 HD2 0.00 0.00 -0.00 -0.04 1.69 1.66 2jpqA18 LYS 14 HD3 0.00 -0.03 -0.13 -0.04 1.68 1.48 2jpqA18 LYS 14 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 2jpqA18 LYS 14 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jpqA18 ILE 15 H -0.01 0.50 -0.08 -0.55 8.25 8.11 2jpqA18 ILE 15 HA -0.01 0.02 0.50 -0.75 4.18 3.94 2jpqA18 ILE 15 HB -0.02 0.09 0.20 -0.04 1.89 2.12 2jpqA18 ILE 15 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.43 2jpqA18 ILE 15 HG13 -0.02 0.22 0.17 -0.04 1.21 1.54 2jpqA18 ILE 15 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2jpqA18 ILE 15 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 2jpqA18 LEU 16 H -0.01 0.65 -0.04 -0.55 8.37 8.42 2jpqA18 LEU 16 HA -0.00 -0.01 0.37 -0.75 4.35 3.96 2jpqA18 LEU 16 HB2 0.00 0.12 0.12 -0.04 1.64 1.85 2jpqA18 LEU 16 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2jpqA18 LEU 16 HG -0.01 0.13 0.10 -0.04 1.64 1.82 2jpqA18 LEU 16 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 2jpqA18 LEU 16 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 2jpqA18 ALA 17 H 0.00 0.41 -0.34 -0.55 8.40 7.92 2jpqA18 ALA 17 HA 0.01 0.01 0.41 -0.75 4.34 4.01 2jpqA18 ALA 17 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 2jpqA18 GLU 18 H 0.00 0.59 -0.02 -0.55 8.60 8.63 2jpqA18 GLU 18 HA 0.01 0.02 0.40 -0.75 4.29 3.96 2jpqA18 GLU 18 HB2 0.00 0.08 0.19 -0.04 2.09 2.32 2jpqA18 GLU 18 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 2jpqA18 GLU 18 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 2jpqA18 GLU 18 HG3 0.00 0.24 0.13 -0.04 2.34 2.67 2jpqA18 VAL 19 H 0.00 0.71 -0.09 -0.55 8.24 8.31 2jpqA18 VAL 19 HA 0.01 0.01 0.44 -0.75 4.13 3.83 2jpqA18 VAL 19 HB 0.00 0.07 0.14 -0.04 2.12 2.30 2jpqA18 VAL 19 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 2jpqA18 VAL 19 HG23 -0.01 0.05 0.02 -0.04 0.95 0.98 2jpqA18 ALA 20 H 0.01 0.67 -0.07 -0.55 8.40 8.47 2jpqA18 ALA 20 HA 0.01 -0.02 0.41 -0.75 4.34 4.00 2jpqA18 ALA 20 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 2jpqA18 LEU 21 H 0.01 0.55 -0.24 -0.55 8.37 8.15 2jpqA18 LEU 21 HA 0.01 0.01 0.49 -0.75 4.35 4.11 2jpqA18 LEU 21 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 2jpqA18 LEU 21 HB3 0.01 0.12 0.19 -0.04 1.64 1.92 2jpqA18 LEU 21 HG 0.01 -0.04 0.04 -0.04 1.64 1.60 2jpqA18 LEU 21 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2jpqA18 LEU 21 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 2jpqA18 VAL 22 H 0.03 0.62 -0.11 -0.55 8.24 8.23 2jpqA18 VAL 22 HA 0.10 0.01 0.41 -0.75 4.13 3.89 2jpqA18 VAL 22 HB 0.04 0.14 0.19 -0.04 2.12 2.45 2jpqA18 VAL 22 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 2jpqA18 VAL 22 HG23 0.04 0.09 0.07 -0.04 0.95 1.10 2jpqA18 LEU 23 H 0.04 0.51 -0.20 -0.55 8.37 8.17 2jpqA18 LEU 23 HA 0.05 0.00 0.44 -0.75 4.35 4.09 2jpqA18 LEU 23 HB2 0.02 0.18 0.19 -0.04 1.64 1.99 2jpqA18 LEU 23 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 2jpqA18 LEU 23 HG 0.02 0.45 0.13 -0.04 1.64 2.19 2jpqA18 LEU 23 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2jpqA18 LEU 23 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 2jpqA18 GLU 24 H 0.03 0.58 -0.07 -0.55 8.60 8.60 2jpqA18 GLU 24 HA 0.03 0.01 0.44 -0.75 4.29 4.01 2jpqA18 GLU 24 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 2jpqA18 GLU 24 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2jpqA18 GLU 24 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 2jpqA18 GLU 24 HG3 0.02 0.06 0.09 -0.04 2.34 2.46 2jpqA18 LYS 25 H 0.04 0.48 -0.34 -0.55 8.42 8.05 2jpqA18 LYS 25 HA -0.04 0.01 0.47 -0.75 4.32 4.01 2jpqA18 LYS 25 HB2 -0.00 0.05 0.08 -0.04 1.87 1.96 2jpqA18 LYS 25 HB3 0.06 0.16 0.21 -0.04 1.79 2.18 2jpqA18 LYS 25 HG2 -0.33 0.00 -0.14 -0.04 1.46 0.95 2jpqA18 LYS 25 HG3 -0.10 -0.04 0.05 -0.04 1.46 1.33 2jpqA18 LYS 25 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.58 2jpqA18 LYS 25 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 2jpqA18 LYS 25 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.77 2jpqA18 LYS 25 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2jpqA18 HIS 26 H 0.16 0.43 -0.23 -0.55 8.41 8.23 2jpqA18 HIS 26 HA 0.00 0.14 0.74 -0.75 4.63 4.76 2jpqA18 HIS 26 HB2 0.00 0.04 0.09 -0.04 3.26 3.35 2jpqA18 HIS 26 HB3 0.00 -0.06 0.14 -0.04 3.20 3.23 2jpqA18 HIS 26 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 2jpqA18 HIS 26 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 2jpqA18 ALA 27 H 0.05 0.20 -0.63 -0.55 8.40 7.47 2jpqA18 ALA 27 HA 0.03 0.04 0.29 -0.75 4.34 3.94 2jpqA18 ALA 27 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2jpqA18 ALA 28 H 0.05 0.68 -0.02 -0.55 8.40 8.56 2jpqA18 ALA 28 HA 0.03 -0.01 0.33 -0.75 4.34 3.93 2jpqA18 ALA 28 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 2jpqA18 SER 29 H 0.01 0.07 0.22 -0.55 8.46 8.22 2jpqA18 SER 29 HA 0.01 0.24 0.61 -0.75 4.49 4.60 2jpqA18 SER 29 HB2 0.01 -0.17 0.13 -0.04 3.95 3.88 2jpqA18 SER 29 HB3 0.01 0.00 0.18 -0.04 3.93 4.08 2jpqA18 PRO 30 HA 0.01 0.13 0.40 -0.51 4.44 4.47 2jpqA18 PRO 30 HB2 0.01 -0.01 0.10 -0.04 2.28 2.33 2jpqA18 PRO 30 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 2jpqA18 PRO 30 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 2jpqA18 PRO 30 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2jpqA18 PRO 30 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 2jpqA18 PRO 30 HD3 0.01 0.24 0.25 -0.04 3.65 4.10 2jpqA18 GLU 31 H 0.01 0.18 -0.06 -0.55 8.60 8.18 2jpqA18 GLU 31 HA 0.01 0.10 0.39 -0.75 4.29 4.03 2jpqA18 GLU 31 HB2 0.01 -0.01 0.03 -0.04 2.09 2.07 2jpqA18 GLU 31 HB3 0.01 0.06 0.02 -0.04 1.99 2.03 2jpqA18 GLU 31 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 2jpqA18 GLU 31 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 2jpqA18 LEU 32 H 0.01 0.04 -0.37 -0.55 8.37 7.50 2jpqA18 LEU 32 HA -0.00 0.07 0.43 -0.75 4.35 4.10 2jpqA18 LEU 32 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 2jpqA18 LEU 32 HB3 0.00 0.11 0.14 -0.04 1.64 1.86 2jpqA18 LEU 32 HG -0.01 0.04 -0.20 -0.04 1.64 1.43 2jpqA18 LEU 32 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 2jpqA18 LEU 32 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2jpqA18 THR 33 H 0.01 0.72 -0.13 -0.55 8.28 8.33 2jpqA18 THR 33 HA 0.00 0.02 0.35 -0.75 4.39 4.00 2jpqA18 THR 33 HB 0.01 0.08 0.17 -0.04 4.32 4.54 2jpqA18 THR 33 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 2jpqA18 LEU 34 H 0.01 0.72 -0.07 -0.55 8.37 8.48 2jpqA18 LEU 34 HA 0.02 0.03 0.38 -0.75 4.35 4.03 2jpqA18 LEU 34 HB2 0.02 0.04 0.10 -0.04 1.64 1.75 2jpqA18 LEU 34 HB3 0.01 0.05 0.10 -0.04 1.64 1.75 2jpqA18 LEU 34 HG 0.04 -0.05 0.06 -0.04 1.64 1.65 2jpqA18 LEU 34 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2jpqA18 LEU 34 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.68 2jpqA18 MET 35 H 0.01 0.52 -0.25 -0.55 8.47 8.21 2jpqA18 MET 35 HA 0.01 0.01 0.50 -0.75 4.52 4.28 2jpqA18 MET 35 HB2 0.00 0.04 0.13 -0.04 2.15 2.28 2jpqA18 MET 35 HB3 -0.00 0.13 0.17 -0.04 2.03 2.30 2jpqA18 MET 35 HG2 -0.00 -0.07 0.06 -0.04 2.63 2.58 2jpqA18 MET 35 HG3 -0.00 -0.02 0.00 -0.04 2.56 2.50 2jpqA18 MET 35 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.05 2jpqA18 ILE 36 H -0.00 0.51 -0.28 -0.55 8.25 7.93 2jpqA18 ILE 36 HA -0.01 0.01 0.48 -0.75 4.18 3.90 2jpqA18 ILE 36 HB -0.01 0.32 0.24 -0.04 1.89 2.41 2jpqA18 ILE 36 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.39 2jpqA18 ILE 36 HG13 -0.02 0.28 0.09 -0.04 1.21 1.52 2jpqA18 ILE 36 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2jpqA18 ILE 36 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 2jpqA18 ALA 37 H 0.01 0.47 -0.10 -0.55 8.40 8.23 2jpqA18 ALA 37 HA 0.00 0.01 0.43 -0.75 4.34 4.03 2jpqA18 ALA 37 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 2jpqA18 GLY 38 H 0.02 0.57 -0.19 -0.55 8.43 8.29 2jpqA18 GLY 38 HA2 -0.00 0.00 0.50 -0.51 4.01 4.00 2jpqA18 GLY 38 HA3 0.01 0.07 0.31 -0.51 4.01 3.90 2jpqA18 ASN 39 H -0.01 0.64 -0.17 -0.55 8.53 8.44 2jpqA18 ASN 39 HA -0.02 -0.01 0.44 -0.75 4.76 4.42 2jpqA18 ASN 39 HB2 -0.01 0.13 0.17 -0.04 2.88 3.12 2jpqA18 ASN 39 HB3 -0.02 0.11 0.16 -0.04 2.79 3.00 2jpqA18 ASN 39 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2jpqA18 ASN 39 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.65 2jpqA18 ILE 40 H -0.03 0.63 -0.17 -0.55 8.25 8.14 2jpqA18 ILE 40 HA -0.04 0.00 0.43 -0.75 4.18 3.82 2jpqA18 ILE 40 HB -0.04 0.19 0.24 -0.04 1.89 2.24 2jpqA18 ILE 40 HG12 -0.02 0.47 0.10 -0.04 1.49 2.00 2jpqA18 ILE 40 HG13 -0.02 -0.07 -0.00 -0.04 1.21 1.08 2jpqA18 ILE 40 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.73 2jpqA18 ILE 40 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 2jpqA18 ALA 41 H -0.08 0.67 -0.00 -0.55 8.40 8.44 2jpqA18 ALA 41 HA -0.16 -0.02 0.28 -0.75 4.34 3.68 2jpqA18 ALA 41 HB3 -0.26 0.02 0.10 -0.04 1.41 1.24 2jpqA18 THR 42 H -0.06 0.69 -0.23 -0.55 8.28 8.13 2jpqA18 THR 42 HA -0.05 -0.02 0.38 -0.75 4.39 3.95 2jpqA18 THR 42 HB -0.03 0.10 0.15 -0.04 4.32 4.50 2jpqA18 THR 42 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 2jpqA18 ASN 43 H -0.04 0.57 -0.15 -0.55 8.53 8.37 2jpqA18 ASN 43 HA -0.03 0.01 0.38 -0.75 4.76 4.37 2jpqA18 ASN 43 HB2 -0.03 0.19 0.21 -0.04 2.88 3.20 2jpqA18 ASN 43 HB3 -0.03 -0.08 -0.01 -0.04 2.79 2.64 2jpqA18 ASN 43 HD21 -0.03 0.61 0.15 -0.04 7.03 7.72 2jpqA18 ASN 43 HD22 -0.02 -0.10 0.02 -0.04 7.74 7.60 2jpqA18 VAL 44 H -0.05 0.71 -0.08 -0.55 8.24 8.27 2jpqA18 VAL 44 HA -0.04 -0.06 0.43 -0.75 4.13 3.71 2jpqA18 VAL 44 HB -0.09 0.07 0.09 -0.04 2.12 2.16 2jpqA18 VAL 44 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.75 2jpqA18 VAL 44 HG23 -0.06 0.07 -0.02 -0.04 0.95 0.89 2jpqA18 LEU 45 H -0.06 0.72 -0.15 -0.55 8.37 8.33 2jpqA18 LEU 45 HA -0.04 -0.01 0.24 -0.75 4.35 3.78 2jpqA18 LEU 45 HB2 -0.05 0.12 0.11 -0.04 1.64 1.78 2jpqA18 LEU 45 HB3 -0.04 -0.08 -0.03 -0.04 1.64 1.45 2jpqA18 LEU 45 HG -0.11 0.15 0.05 -0.04 1.64 1.70 2jpqA18 LEU 45 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.69 2jpqA18 LEU 45 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 2jpqA18 ASN 46 H -0.03 0.45 -0.26 -0.55 8.53 8.14 2jpqA18 ASN 46 HA -0.02 0.02 0.40 -0.75 4.76 4.41 2jpqA18 ASN 46 HB2 -0.02 0.09 0.11 -0.04 2.88 3.03 2jpqA18 ASN 46 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.73 2jpqA18 ASN 46 HD21 -0.02 0.70 0.13 -0.04 7.03 7.79 2jpqA18 ASN 46 HD22 -0.02 -0.12 0.00 -0.04 7.74 7.56 2jpqA18 GLN 47 H -0.02 0.23 -0.54 -0.55 8.47 7.60 2jpqA18 GLN 47 HA -0.01 0.15 1.01 -0.75 4.36 4.75 2jpqA18 GLN 47 HB2 -0.02 0.07 0.15 -0.04 2.15 2.31 2jpqA18 GLN 47 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.88 2jpqA18 GLN 47 HG2 -0.01 0.00 -0.09 -0.04 2.40 2.25 2jpqA18 GLN 47 HG3 -0.02 0.01 -0.20 -0.04 2.39 2.14 2jpqA18 GLN 47 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 2jpqA18 GLN 47 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 2jpqA18 ARG 48 H -0.02 0.30 0.18 -0.55 8.46 8.36 2jpqA18 ARG 48 HA -0.01 0.12 0.63 -0.75 4.34 4.33 2jpqA18 ARG 48 HB2 -0.02 -0.01 0.25 -0.04 1.90 2.07 2jpqA18 ARG 48 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.83 2jpqA18 ARG 48 HG2 -0.01 0.02 -0.16 -0.04 1.67 1.48 2jpqA18 ARG 48 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 2jpqA18 ARG 48 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2jpqA18 ARG 48 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2jpqA18 VAL 49 H -0.01 0.44 -0.20 -0.55 8.24 7.92 2jpqA18 VAL 49 HA -0.00 -0.04 0.26 -0.75 4.13 3.59 2jpqA18 VAL 49 HB -0.02 0.19 -0.20 -0.04 2.12 2.05 2jpqA18 VAL 49 HG13 -0.02 0.05 -0.21 -0.04 0.97 0.75 2jpqA18 VAL 49 HG23 -0.01 -0.04 0.01 -0.04 0.95 0.87 2jpqA18 ALA 50 H 0.00 0.11 0.10 -0.55 8.40 8.07 2jpqA18 ALA 50 HA -0.00 0.13 0.52 -0.75 4.34 4.24 2jpqA18 ALA 50 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 2jpqA18 ALA 51 H -0.00 0.21 0.24 -0.55 8.40 8.30 2jpqA18 ALA 51 HA -0.00 0.20 0.45 -0.75 4.34 4.24 2jpqA18 ALA 51 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2jpqA18 SER 52 H 0.00 0.08 -0.10 -0.55 8.46 7.90 2jpqA18 SER 52 HA 0.00 0.15 0.49 -0.75 4.49 4.38 2jpqA18 SER 52 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2jpqA18 SER 52 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 2jpqA18 GLN 53 H 0.00 0.03 -0.32 -0.55 8.47 7.64 2jpqA18 GLN 53 HA 0.01 0.10 0.42 -0.75 4.36 4.14 2jpqA18 GLN 53 HB2 0.01 -0.06 0.10 -0.04 2.15 2.16 2jpqA18 GLN 53 HB3 0.01 0.10 0.04 -0.04 2.02 2.12 2jpqA18 GLN 53 HG2 0.01 0.03 0.03 -0.04 2.40 2.44 2jpqA18 GLN 53 HG3 0.02 -0.02 0.04 -0.04 2.39 2.38 2jpqA18 GLN 53 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 2jpqA18 GLN 53 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 2jpqA18 ARG 54 H 0.00 0.23 -0.52 -0.55 8.46 7.61 2jpqA18 ARG 54 HA -0.01 0.02 0.15 -0.75 4.34 3.75 2jpqA18 ARG 54 HB2 -0.01 0.17 0.10 -0.04 1.90 2.12 2jpqA18 ARG 54 HB3 -0.00 0.06 0.11 -0.04 1.80 1.93 2jpqA18 ARG 54 HG2 -0.01 -0.07 -0.16 -0.04 1.67 1.39 2jpqA18 ARG 54 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.56 2jpqA18 ARG 54 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.07 2jpqA18 ARG 54 HD3 -0.01 -0.01 -0.14 -0.04 3.22 3.01 2jpqA18 LYS 55 H 0.01 0.27 -0.21 -0.55 8.42 7.93 2jpqA18 LYS 55 HA 0.01 0.10 0.42 -0.75 4.32 4.10 2jpqA18 LYS 55 HB2 0.01 0.06 0.11 -0.04 1.87 2.00 2jpqA18 LYS 55 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 2jpqA18 LYS 55 HG2 0.01 0.02 0.00 -0.04 1.46 1.44 2jpqA18 LYS 55 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.37 2jpqA18 LYS 55 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2jpqA18 LYS 55 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2jpqA18 LYS 55 HE2 0.01 -0.01 0.10 -0.04 2.99 3.05 2jpqA18 LYS 55 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2jpqA18 LEU 56 H 0.01 0.21 -0.16 -0.55 8.37 7.89 2jpqA18 LEU 56 HA 0.02 0.05 0.41 -0.75 4.35 4.08 2jpqA18 LEU 56 HB2 0.02 0.08 0.17 -0.04 1.64 1.86 2jpqA18 LEU 56 HB3 0.02 0.01 0.04 -0.04 1.64 1.67 2jpqA18 LEU 56 HG 0.01 0.02 0.09 -0.04 1.64 1.72 2jpqA18 LEU 56 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2jpqA18 LEU 56 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2jpqA18 ILE 57 H 0.02 0.82 -0.03 -0.55 8.25 8.52 2jpqA18 ILE 57 HA 0.05 0.04 0.37 -0.75 4.18 3.89 2jpqA18 ILE 57 HB 0.02 0.01 0.07 -0.04 1.89 1.95 2jpqA18 ILE 57 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 2jpqA18 ILE 57 HG13 0.05 0.02 0.06 -0.04 1.21 1.30 2jpqA18 ILE 57 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 2jpqA18 ILE 57 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.83 2jpqA18 ALA 58 H 0.03 0.34 -0.47 -0.55 8.40 7.76 2jpqA18 ALA 58 HA 0.09 0.05 0.58 -0.75 4.34 4.30 2jpqA18 ALA 58 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 2jpqA18 GLU 59 H 0.05 0.58 0.01 -0.55 8.60 8.69 2jpqA18 GLU 59 HA 0.05 0.02 0.51 -0.75 4.29 4.12 2jpqA18 GLU 59 HB2 0.03 0.12 0.26 -0.04 2.09 2.45 2jpqA18 GLU 59 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 2jpqA18 GLU 59 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2jpqA18 GLU 59 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2jpqA18 LYS 60 H 0.06 0.71 -0.07 -0.55 8.42 8.57 2jpqA18 LYS 60 HA 0.03 0.03 0.42 -0.75 4.32 4.05 2jpqA18 LYS 60 HB2 0.07 0.05 0.12 -0.04 1.87 2.06 2jpqA18 LYS 60 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 2jpqA18 LYS 60 HG2 0.03 -0.01 0.00 -0.04 1.46 1.43 2jpqA18 LYS 60 HG3 0.03 0.11 0.08 -0.04 1.46 1.65 2jpqA18 LYS 60 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.56 2jpqA18 LYS 60 HD3 0.04 -0.05 -0.18 -0.04 1.68 1.44 2jpqA18 LYS 60 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 2jpqA18 LYS 60 HE3 0.03 0.03 -0.04 -0.04 2.99 2.96 2jpqA18 PHE 61 H 0.19 0.37 -0.42 -0.55 8.34 7.93 2jpqA18 PHE 61 HA 0.01 -0.00 0.48 -0.75 4.62 4.36 2jpqA18 PHE 61 HB2 0.01 0.08 0.18 -0.04 3.15 3.38 2jpqA18 PHE 61 HB3 0.00 0.18 0.28 -0.04 3.06 3.48 2jpqA18 PHE 61 HD2 0.00 0.03 -0.00 -0.04 7.28 7.27 2jpqA18 PHE 61 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 2jpqA18 PHE 61 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 2jpqA18 ALA 62 H 0.12 0.62 -0.08 -0.55 8.40 8.52 2jpqA18 ALA 62 HA -0.25 -0.01 0.40 -0.75 4.34 3.73 2jpqA18 ALA 62 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2jpqA18 GLN 63 H -0.02 0.60 -0.18 -0.55 8.47 8.33 2jpqA18 GLN 63 HA -0.04 -0.00 0.42 -0.75 4.36 3.98 2jpqA18 GLN 63 HB2 -0.01 0.04 0.11 -0.04 2.15 2.26 2jpqA18 GLN 63 HB3 -0.01 0.11 0.16 -0.04 2.02 2.24 2jpqA18 GLN 63 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.32 2jpqA18 GLN 63 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 2jpqA18 GLN 63 HE21 -0.00 0.07 -0.04 -0.04 6.97 6.95 2jpqA18 GLN 63 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.57 2jpqA18 ALA 64 H -0.06 0.64 -0.14 -0.55 8.40 8.29 2jpqA18 ALA 64 HA -0.04 0.04 0.42 -0.75 4.34 4.00 2jpqA18 ALA 64 HB3 -0.04 0.02 0.15 -0.04 1.41 1.49 2jpqA18 LEU 65 H -0.27 0.63 -0.15 -0.55 8.37 8.03 2jpqA18 LEU 65 HA -0.18 0.01 0.42 -0.75 4.35 3.85 2jpqA18 LEU 65 HB2 -0.70 0.04 0.10 -0.04 1.64 1.03 2jpqA18 LEU 65 HB3 -0.34 0.07 0.18 -0.04 1.64 1.51 2jpqA18 LEU 65 HG -0.14 -0.00 -0.18 -0.04 1.64 1.28 2jpqA18 LEU 65 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.75 2jpqA18 LEU 65 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.58 2jpqA18 MET 66 H -0.13 0.73 -0.05 -0.55 8.47 8.48 2jpqA18 MET 66 HA -0.06 -0.00 0.39 -0.75 4.52 4.10 2jpqA18 MET 66 HB2 -0.06 0.07 0.14 -0.04 2.15 2.26 2jpqA18 MET 66 HB3 -0.05 0.05 0.09 -0.04 2.03 2.09 2jpqA18 MET 66 HG2 -0.03 -0.04 0.01 -0.04 2.63 2.52 2jpqA18 MET 66 HG3 -0.03 0.01 0.02 -0.04 2.56 2.52 2jpqA18 MET 66 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.02 2jpqA18 SER 67 H -0.06 0.51 -0.21 -0.55 8.46 8.15 2jpqA18 SER 67 HA -0.03 0.06 0.58 -0.75 4.49 4.35 2jpqA18 SER 67 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.88 2jpqA18 SER 67 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 2jpqA18 SER 68 H -0.05 0.40 -0.26 -0.55 8.46 8.00 2jpqA18 SER 68 HA -0.02 0.07 0.58 -0.75 4.49 4.36 2jpqA18 SER 68 HB2 -0.05 0.07 0.12 -0.04 3.95 4.04 2jpqA18 SER 68 HB3 -0.02 -0.12 0.15 -0.04 3.93 3.89 2jpqA18 LEU 69 H -0.04 0.12 -0.74 -0.55 8.37 7.17 2jpqA18 LEU 69 HA -0.02 -0.04 0.61 -0.75 4.35 4.15 2jpqA18 LEU 69 HB2 -0.04 0.05 0.12 -0.04 1.64 1.73 2jpqA18 LEU 69 HB3 -0.03 0.28 0.20 -0.04 1.64 2.05 2jpqA18 LEU 69 HG -0.01 -0.05 -0.34 -0.04 1.64 1.20 2jpqA18 LEU 69 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2jpqA18 LEU 69 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2jpqA18 GLU 70 H -0.01 0.13 0.15 -0.55 8.60 8.32 2jpqA18 GLU 70 HA -0.01 0.15 0.63 -0.75 4.29 4.31 2jpqA18 GLU 70 HB2 -0.00 -0.07 0.20 -0.04 2.09 2.18 2jpqA18 GLU 70 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 2jpqA18 GLU 70 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 2jpqA18 GLU 70 HG3 -0.01 0.22 0.03 -0.04 2.34 2.54 2jpqA18 THR 71 H -0.01 0.27 0.20 -0.55 8.28 8.19 2jpqA18 THR 71 HA -0.00 0.20 0.84 -0.75 4.39 4.68 2jpqA18 THR 71 HB 0.00 -0.09 0.13 -0.04 4.32 4.32 2jpqA18 THR 71 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.14 2jpqA18 PRO 72 HA 0.01 0.14 0.53 -0.51 4.44 4.60 2jpqA18 PRO 72 HB2 0.01 0.06 0.02 -0.04 2.28 2.34 2jpqA18 PRO 72 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2jpqA18 PRO 72 HG2 0.01 0.00 -0.11 -0.04 2.03 1.89 2jpqA18 PRO 72 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2jpqA18 PRO 72 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 2jpqA18 PRO 72 HD3 0.00 0.19 0.18 -0.04 3.65 3.99 2jpqA18 LYS 73 H 0.01 -0.04 -0.44 -0.55 8.42 7.39 2jpqA18 LYS 73 HA 0.00 -0.08 0.33 -0.75 4.32 3.83 2jpqA18 LYS 73 HB2 0.01 0.21 0.11 -0.04 1.87 2.16 2jpqA18 LYS 73 HB3 0.00 0.00 0.01 -0.04 1.79 1.77 2jpqA18 LYS 73 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.37 2jpqA18 LYS 73 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.32 2jpqA18 LYS 73 HD2 0.00 -0.01 -0.48 -0.04 1.69 1.17 2jpqA18 LYS 73 HD3 0.00 -0.02 -0.13 -0.04 1.68 1.50 2jpqA18 LYS 73 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2jpqA18 LYS 73 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 2jpqA18 THR 74 H 0.01 0.06 0.08 -0.55 8.28 7.88 2jpqA18 THR 74 HA 0.04 0.11 0.32 -0.75 4.39 4.12 2jpqA18 THR 74 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 2jpqA18 THR 74 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2jpqA18 HIS 75 H 0.11 0.16 0.11 -0.55 8.41 8.24 2jpqA18 HIS 75 HA -0.07 0.12 0.84 -0.75 4.63 4.76 2jpqA18 HIS 75 HB2 -0.04 0.08 0.09 -0.04 3.26 3.36 2jpqA18 HIS 75 HB3 -0.05 -0.00 0.20 -0.04 3.20 3.30 2jpqA18 HIS 75 HD2 -0.58 0.04 -0.15 -0.04 6.97 6.23 2jpqA18 HIS 75 HE1 -0.05 -0.02 0.02 -0.04 7.75 7.67 2jpqA18 LEU 76 H -0.23 0.23 0.11 -0.55 8.37 7.93 2jpqA18 LEU 76 HA -0.03 0.18 0.62 -0.75 4.35 4.37 2jpqA18 LEU 76 HB2 -0.11 0.01 0.02 -0.04 1.64 1.52 2jpqA18 LEU 76 HB3 -0.04 0.01 0.06 -0.04 1.64 1.63 2jpqA18 LEU 76 HG -0.04 0.02 -0.20 -0.04 1.64 1.38 2jpqA18 LEU 76 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 2jpqA18 LEU 76 HD23 0.02 0.02 -0.13 -0.04 0.89 0.76 2jpqA18 GLU 77 H -0.55 -0.02 -0.05 -0.55 8.60 7.44 2jpqA18 GLU 77 HA -0.20 0.04 0.44 -0.75 4.29 3.81 2jpqA18 GLU 77 HB2 -0.61 0.01 0.15 -0.04 2.09 1.61 2jpqA18 GLU 77 HB3 -0.21 0.03 0.04 -0.04 1.99 1.81 2jpqA18 GLU 77 HG2 -0.23 0.04 0.04 -0.04 2.34 2.15 2jpqA18 GLU 77 HG3 -0.24 0.01 0.04 -0.04 2.34 2.10 2jpqA18 HIS 78 H -0.02 0.29 0.27 -0.55 8.41 8.40 2jpqA18 HIS 78 HA 0.05 0.10 0.73 -0.75 4.63 4.76 2jpqA18 HIS 78 HB2 -0.00 0.06 0.06 -0.04 3.26 3.34 2jpqA18 HIS 78 HB3 -0.10 -0.06 -0.06 -0.04 3.20 2.93 2jpqA18 HIS 78 HD2 0.05 -0.04 0.03 -0.04 6.97 6.98 2jpqA18 HIS 78 HE1 0.09 0.01 0.00 -0.04 7.75 7.81 2jpqA18 HIS 79 H 0.22 0.28 0.07 -0.55 8.41 8.42 2jpqA18 HIS 79 HA -0.08 0.10 0.62 -0.75 4.63 4.51 2jpqA18 HIS 79 HB2 -0.05 0.04 0.05 -0.04 3.26 3.26 2jpqA18 HIS 79 HB3 -0.03 0.07 -0.04 -0.04 3.20 3.15 2jpqA18 HIS 79 HD2 -0.01 -0.05 -0.04 -0.04 6.97 6.82 2jpqA18 HIS 79 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 2jpqA18 HIS 80 H 0.07 0.15 0.13 -0.55 8.41 8.22 2jpqA18 HIS 80 HA -0.00 0.16 0.57 -0.75 4.63 4.60 2jpqA18 HIS 80 HB2 0.07 0.00 0.06 -0.04 3.26 3.35 2jpqA18 HIS 80 HB3 0.07 -0.01 0.00 -0.04 3.20 3.22 2jpqA18 HIS 80 HD2 0.04 0.02 -0.01 -0.04 6.97 6.97 2jpqA18 HIS 80 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.64 2jpqA18 HIS 81 H 0.16 0.21 0.03 -0.55 8.41 8.28 2jpqA18 HIS 81 HA -0.04 0.17 0.81 -0.75 4.63 4.81 2jpqA18 HIS 81 HB2 -0.07 0.04 0.02 -0.04 3.26 3.21 2jpqA18 HIS 81 HB3 -0.02 0.02 0.19 -0.04 3.20 3.34 2jpqA18 HIS 81 HD2 -0.09 -0.12 -0.01 -0.04 6.97 6.71 2jpqA18 HIS 81 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 2jpqA18 HIS 82 H 0.05 0.20 -0.08 -0.55 8.41 8.04 2jpqA18 HIS 82 HA 0.06 0.12 0.50 -0.75 4.63 4.56 2jpqA18 HIS 82 HB2 -0.01 0.03 0.06 -0.04 3.26 3.31 2jpqA18 HIS 82 HB3 0.01 -0.03 0.06 -0.04 3.20 3.20 2jpqA18 HIS 82 HD2 0.06 -0.00 -0.24 -0.04 6.97 6.75 2jpqA18 HIS 82 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 2jpqA18 HIS 83 H -0.33 0.05 -0.23 -0.55 8.41 7.37 2jpqA18 HIS 83 HA -0.03 0.16 0.16 -0.75 4.63 4.17 2jpqA18 HIS 83 HB2 0.13 -0.00 -0.48 -0.04 3.26 2.87 2jpqA18 HIS 83 HB3 -0.01 -0.01 -0.01 -0.04 3.20 3.12 2jpqA18 HIS 83 HD2 0.04 -0.03 -0.00 -0.04 6.97 6.94 2jpqA18 HIS 83 HE1 0.00 -0.02 0.03 -0.04 7.75 7.72