============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 15 0.900 9.498 -2.658 9.072 -99.200 -91.000 TRP 28 1.040 6.302 -3.281 -0.325 -99.200 -91.000 TRP6 28 1.020 5.629 -1.058 -0.739 -99.200 -91.000 TYR 41 0.840 6.667 -5.316 -5.215 -99.200 -91.000 TYR 45 0.840 -4.191 5.659 -0.965 -99.200 -91.000 TYR 46 0.840 -9.636 1.007 4.261 -99.200 -91.000 HIS 50 0.900 -13.845 8.104 2.626 -99.200 -91.000 PHE 53 1.000 -18.006 1.896 -4.133 -99.200 -91.000 TYR 76 0.840 -5.844 9.260 4.778 -99.200 -91.000 TYR 88 0.840 -3.615 -7.991 -9.388 -99.200 -91.000 PHE 91 1.000 -4.403 -5.481 -1.205 -99.200 -91.000 PHE 97 1.000 2.427 2.992 8.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djsA3 GLY 1 HA2 0.00 -0.03 0.18 -0.51 4.01 3.66 2djsA3 GLY 1 HA3 0.00 -0.11 0.18 -0.51 4.01 3.57 2djsA3 SER 2 H 0.00 0.01 0.10 -0.55 8.46 8.02 2djsA3 SER 2 HA 0.00 0.19 0.85 -0.75 4.49 4.78 2djsA3 SER 2 HB2 0.00 -0.08 0.16 -0.04 3.95 3.98 2djsA3 SER 2 HB3 0.00 -0.01 0.00 -0.04 3.93 3.89 2djsA3 SER 3 H 0.00 -0.05 0.13 -0.55 8.46 8.00 2djsA3 SER 3 HA 0.00 -0.03 0.39 -0.75 4.49 4.10 2djsA3 SER 3 HB2 0.00 0.04 0.07 -0.04 3.95 4.03 2djsA3 SER 3 HB3 0.00 -0.07 0.13 -0.04 3.93 3.96 2djsA3 GLY 4 H 0.01 -0.02 0.15 -0.55 8.43 8.02 2djsA3 GLY 4 HA2 0.01 0.12 0.39 -0.51 4.01 4.02 2djsA3 GLY 4 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 2djsA3 SER 5 H 0.01 0.05 0.14 -0.55 8.46 8.12 2djsA3 SER 5 HA 0.01 0.17 0.69 -0.75 4.49 4.60 2djsA3 SER 5 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 2djsA3 SER 5 HB3 0.01 0.13 0.05 -0.04 3.93 4.08 2djsA3 SER 6 H 0.01 0.15 0.15 -0.55 8.46 8.22 2djsA3 SER 6 HA 0.00 0.21 0.86 -0.75 4.49 4.81 2djsA3 SER 6 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 2djsA3 SER 6 HB3 0.00 0.02 -0.11 -0.04 3.93 3.81 2djsA3 GLY 7 H -0.00 0.17 0.14 -0.55 8.43 8.19 2djsA3 GLY 7 HA2 -0.01 -0.05 0.17 -0.51 4.01 3.61 2djsA3 GLY 7 HA3 -0.01 0.32 0.63 -0.51 4.01 4.43 2djsA3 PRO 8 HA -0.02 0.02 0.21 -0.51 4.44 4.15 2djsA3 PRO 8 HB2 -0.04 0.00 -0.08 -0.04 2.28 2.13 2djsA3 PRO 8 HB3 -0.05 0.20 -0.05 -0.04 2.02 2.08 2djsA3 PRO 8 HG2 -0.06 0.16 -0.00 -0.04 2.03 2.08 2djsA3 PRO 8 HG3 -0.10 -0.09 -0.12 -0.04 2.03 1.68 2djsA3 PRO 8 HD2 -0.04 0.22 -0.27 -0.04 3.68 3.54 2djsA3 PRO 8 HD3 -0.05 0.03 -0.02 -0.04 3.65 3.57 2djsA3 SER 9 H 0.01 0.16 0.16 -0.55 8.46 8.24 2djsA3 SER 9 HA 0.02 0.10 0.33 -0.75 4.49 4.18 2djsA3 SER 9 HB2 0.02 0.15 0.09 -0.04 3.95 4.17 2djsA3 SER 9 HB3 0.04 -0.14 -0.24 -0.04 3.93 3.56 2djsA3 THR 10 H 0.04 0.17 0.10 -0.55 8.28 8.05 2djsA3 THR 10 HA 0.05 0.06 0.65 -0.75 4.39 4.40 2djsA3 THR 10 HB 0.00 0.09 -0.23 -0.04 4.32 4.14 2djsA3 THR 10 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.06 2djsA3 VAL 11 H 0.09 0.13 0.03 -0.55 8.24 7.94 2djsA3 VAL 11 HA 0.13 0.06 0.36 -0.75 4.13 3.92 2djsA3 VAL 11 HB 0.07 -0.04 0.04 -0.04 2.12 2.15 2djsA3 VAL 11 HG13 0.19 -0.07 -0.10 -0.04 0.97 0.95 2djsA3 VAL 11 HG23 0.31 0.03 -0.01 -0.04 0.95 1.23 2djsA3 PRO 12 HA 0.05 0.08 0.50 -0.51 4.44 4.56 2djsA3 PRO 12 HB2 0.06 0.02 0.02 -0.04 2.28 2.34 2djsA3 PRO 12 HB3 0.05 0.01 0.15 -0.04 2.02 2.19 2djsA3 PRO 12 HG2 0.10 0.02 0.14 -0.04 2.03 2.26 2djsA3 PRO 12 HG3 0.08 0.01 0.09 -0.04 2.03 2.17 2djsA3 PRO 12 HD2 0.12 0.14 0.23 -0.04 3.68 4.14 2djsA3 PRO 12 HD3 0.09 0.12 0.19 -0.04 3.65 4.01 2djsA3 ILE 13 H 0.10 0.20 0.03 -0.55 8.25 8.03 2djsA3 ILE 13 HA 0.02 0.18 0.64 -0.75 4.18 4.26 2djsA3 ILE 13 HB 0.02 0.04 -0.16 -0.04 1.89 1.75 2djsA3 ILE 13 HG12 -0.32 0.18 0.00 -0.04 1.49 1.31 2djsA3 ILE 13 HG13 -0.07 -0.06 0.22 -0.04 1.21 1.26 2djsA3 ILE 13 HG23 0.10 -0.01 -0.08 -0.04 0.93 0.90 2djsA3 ILE 13 HD13 -0.05 -0.02 0.04 -0.04 0.88 0.81 2djsA3 MET 14 H -0.03 0.20 0.16 -0.55 8.47 8.25 2djsA3 MET 14 HA 0.21 0.21 1.01 -0.75 4.52 5.19 2djsA3 MET 14 HB2 0.16 0.03 0.01 -0.04 2.15 2.31 2djsA3 MET 14 HB3 0.26 -0.02 -0.04 -0.04 2.03 2.19 2djsA3 MET 14 HG2 0.16 0.02 -0.14 -0.04 2.63 2.63 2djsA3 MET 14 HG3 0.07 0.00 -0.26 -0.04 2.56 2.32 2djsA3 MET 14 HE3 -0.00 -0.00 -0.26 -0.04 2.10 1.79 2djsA3 HIS 15 H 0.26 0.65 0.36 -0.55 8.41 9.15 2djsA3 HIS 15 HA 0.16 0.13 0.91 -0.75 4.63 5.07 2djsA3 HIS 15 HB2 0.05 0.02 0.02 -0.04 3.26 3.31 2djsA3 HIS 15 HB3 0.05 0.03 -0.00 -0.04 3.20 3.23 2djsA3 HIS 15 HD2 0.10 0.05 -0.19 -0.04 6.97 6.88 2djsA3 HIS 15 HE1 0.05 -0.03 -0.05 -0.04 7.75 7.67 2djsA3 GLN 16 H 0.16 0.18 0.17 -0.55 8.47 8.42 2djsA3 GLN 16 HA -0.20 0.06 0.98 -0.75 4.36 4.45 2djsA3 GLN 16 HB2 -0.67 0.00 0.06 -0.04 2.15 1.50 2djsA3 GLN 16 HB3 0.09 -0.02 0.15 -0.04 2.02 2.20 2djsA3 GLN 16 HG2 0.00 -0.03 -0.26 -0.04 2.40 2.07 2djsA3 GLN 16 HG3 -0.11 0.05 -0.12 -0.04 2.39 2.16 2djsA3 GLN 16 HE21 -0.10 0.45 -0.10 -0.04 6.97 7.18 2djsA3 GLN 16 HE22 -0.04 -0.05 -0.08 -0.04 7.69 7.48 2djsA3 VAL 17 H -0.09 0.25 0.17 -0.55 8.24 8.02 2djsA3 VAL 17 HA -0.02 0.18 0.80 -0.75 4.13 4.34 2djsA3 VAL 17 HB -0.06 -0.05 -0.05 -0.04 2.12 1.92 2djsA3 VAL 17 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 2djsA3 VAL 17 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 2djsA3 SER 18 H -0.08 0.30 0.22 -0.55 8.46 8.36 2djsA3 SER 18 HA -0.03 0.17 0.53 -0.75 4.49 4.41 2djsA3 SER 18 HB2 -0.04 -0.07 -0.15 -0.04 3.95 3.65 2djsA3 SER 18 HB3 -0.03 -0.05 0.09 -0.04 3.93 3.90 2djsA3 ALA 19 H -0.03 0.32 0.21 -0.55 8.40 8.36 2djsA3 ALA 19 HA -0.05 -0.14 0.52 -0.75 4.34 3.91 2djsA3 ALA 19 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 2djsA3 THR 20 H -0.03 0.59 0.04 -0.55 8.28 8.33 2djsA3 THR 20 HA -0.01 0.26 0.94 -0.75 4.39 4.82 2djsA3 THR 20 HB -0.02 -0.01 0.16 -0.04 4.32 4.41 2djsA3 THR 20 HG23 -0.03 0.04 -0.29 -0.04 1.22 0.90 2djsA3 MET 21 H -0.01 0.18 0.20 -0.55 8.47 8.29 2djsA3 MET 21 HA 0.01 0.12 0.65 -0.75 4.52 4.55 2djsA3 MET 21 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.24 2djsA3 MET 21 HB3 0.01 0.07 0.06 -0.04 2.03 2.13 2djsA3 MET 21 HG2 0.01 0.18 0.10 -0.04 2.63 2.87 2djsA3 MET 21 HG3 0.00 -0.04 0.06 -0.04 2.56 2.54 2djsA3 MET 21 HE3 0.01 0.01 0.09 -0.04 2.10 2.16 2djsA3 ARG 22 H -0.02 -0.02 -0.08 -0.55 8.46 7.80 2djsA3 ARG 22 HA -0.02 0.41 0.74 -0.75 4.34 4.72 2djsA3 ARG 22 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 2djsA3 ARG 22 HB3 -0.02 -0.03 0.28 -0.04 1.80 1.99 2djsA3 ARG 22 HG2 0.00 0.18 0.05 -0.04 1.67 1.86 2djsA3 ARG 22 HG3 0.00 -0.10 -0.43 -0.04 1.67 1.09 2djsA3 ARG 22 HD2 0.00 0.02 -0.02 -0.04 3.22 3.19 2djsA3 ARG 22 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.11 2djsA3 SER 23 H -0.04 0.22 -0.29 -0.55 8.46 7.80 2djsA3 SER 23 HA -0.11 0.31 0.65 -0.75 4.49 4.58 2djsA3 SER 23 HB2 -0.05 -0.12 -0.12 -0.04 3.95 3.61 2djsA3 SER 23 HB3 -0.07 0.18 0.05 -0.04 3.93 4.04 2djsA3 ILE 24 H -0.11 0.57 0.25 -0.55 8.25 8.41 2djsA3 ILE 24 HA -0.07 -0.06 0.83 -0.75 4.18 4.13 2djsA3 ILE 24 HB -0.12 -0.03 -0.01 -0.04 1.89 1.68 2djsA3 ILE 24 HG12 -0.02 0.13 -0.12 -0.04 1.49 1.44 2djsA3 ILE 24 HG13 -0.09 -0.17 -0.84 -0.04 1.21 0.07 2djsA3 ILE 24 HG23 -0.11 0.05 -0.07 -0.04 0.93 0.76 2djsA3 ILE 24 HD13 0.06 -0.00 -0.30 -0.04 0.88 0.60 2djsA3 THR 25 H -0.10 0.58 0.39 -0.55 8.28 8.61 2djsA3 THR 25 HA -0.08 0.11 0.98 -0.75 4.39 4.65 2djsA3 THR 25 HB -0.07 -0.15 0.06 -0.04 4.32 4.12 2djsA3 THR 25 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.04 2djsA3 LEU 26 H -0.04 0.28 0.17 -0.55 8.37 8.23 2djsA3 LEU 26 HA -0.16 0.05 1.04 -0.75 4.35 4.53 2djsA3 LEU 26 HB2 0.13 0.05 -0.04 -0.04 1.64 1.73 2djsA3 LEU 26 HB3 -0.15 0.04 0.05 -0.04 1.64 1.54 2djsA3 LEU 26 HG -0.23 -0.13 -0.50 -0.04 1.64 0.74 2djsA3 LEU 26 HD13 -0.08 0.02 -0.15 -0.04 0.93 0.68 2djsA3 LEU 26 HD23 -1.42 0.01 -0.13 -0.04 0.89 -0.69 2djsA3 SER 27 H 0.12 0.59 0.37 -0.55 8.46 8.99 2djsA3 SER 27 HA -0.37 0.13 0.74 -0.75 4.49 4.24 2djsA3 SER 27 HB2 -0.17 0.01 -0.12 -0.04 3.95 3.63 2djsA3 SER 27 HB3 -0.05 -0.01 -0.08 -0.04 3.93 3.75 2djsA3 TRP 28 H -0.83 0.62 0.32 -0.55 7.97 7.53 2djsA3 TRP 28 HA 0.09 0.16 0.98 -0.75 4.62 5.09 2djsA3 TRP 28 HB2 0.04 0.09 0.05 -0.04 3.23 3.36 2djsA3 TRP 28 HB3 0.04 -0.05 -0.07 -0.04 3.23 3.12 2djsA3 TRP 28 HD1 -0.05 0.10 -0.18 -0.04 7.22 7.04 2djsA3 TRP 28 HE1 -0.66 0.01 -0.09 -0.04 10.20 9.41 2djsA3 TRP 28 HE3 -0.02 -0.11 -0.36 -0.04 7.59 7.05 2djsA3 TRP 28 HZ2 -0.07 0.12 -0.14 -0.04 7.44 7.31 2djsA3 TRP 28 HZ3 -0.05 -0.02 -0.21 -0.04 7.13 6.81 2djsA3 TRP 28 HH2 -0.02 -0.01 -0.29 -0.04 7.19 6.83 2djsA3 PRO 29 HA -0.03 0.01 0.46 -0.51 4.44 4.38 2djsA3 PRO 29 HB2 0.07 0.09 -0.05 -0.04 2.28 2.35 2djsA3 PRO 29 HB3 0.04 0.00 0.09 -0.04 2.02 2.12 2djsA3 PRO 29 HG2 0.17 -0.03 0.10 -0.04 2.03 2.22 2djsA3 PRO 29 HG3 0.17 0.03 0.08 -0.04 2.03 2.27 2djsA3 PRO 29 HD2 0.31 0.21 0.34 -0.04 3.68 4.50 2djsA3 PRO 29 HD3 0.28 0.12 0.19 -0.04 3.65 4.19 2djsA3 GLN 30 H -0.00 0.07 0.17 -0.55 8.47 8.16 2djsA3 GLN 30 HA 0.14 0.13 0.54 -0.75 4.36 4.41 2djsA3 GLN 30 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 2djsA3 GLN 30 HB3 0.03 -0.04 0.13 -0.04 2.02 2.10 2djsA3 GLN 30 HG2 0.10 0.25 -0.09 -0.04 2.40 2.61 2djsA3 GLN 30 HG3 0.18 -0.03 0.05 -0.04 2.39 2.55 2djsA3 GLN 30 HE21 0.14 0.01 0.01 -0.04 6.97 7.09 2djsA3 GLN 30 HE22 0.06 -0.02 0.02 -0.04 7.69 7.70 2djsA3 PRO 31 HA 0.09 0.09 0.33 -0.51 4.44 4.44 2djsA3 PRO 31 HB2 0.07 -0.16 -0.16 -0.04 2.28 2.00 2djsA3 PRO 31 HB3 0.11 0.05 -0.15 -0.04 2.02 1.99 2djsA3 PRO 31 HG2 0.13 0.01 -0.08 -0.04 2.03 2.04 2djsA3 PRO 31 HG3 0.18 0.08 -0.12 -0.04 2.03 2.12 2djsA3 PRO 31 HD2 0.25 0.08 0.17 -0.04 3.68 4.14 2djsA3 PRO 31 HD3 0.28 0.25 0.15 -0.04 3.65 4.29 2djsA3 GLU 32 H 0.05 0.06 0.15 -0.55 8.60 8.31 2djsA3 GLU 32 HA 0.04 0.27 0.91 -0.75 4.29 4.75 2djsA3 GLU 32 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 2djsA3 GLU 32 HB3 0.03 0.06 0.00 -0.04 1.99 2.04 2djsA3 GLU 32 HG2 0.03 -0.11 0.08 -0.04 2.34 2.30 2djsA3 GLU 32 HG3 0.02 0.01 -0.14 -0.04 2.34 2.19 2djsA3 GLN 33 H 0.04 -0.05 0.03 -0.55 8.47 7.93 2djsA3 GLN 33 HA 0.02 0.26 0.95 -0.75 4.36 4.83 2djsA3 GLN 33 HB2 0.02 -0.03 0.17 -0.04 2.15 2.27 2djsA3 GLN 33 HB3 0.01 0.03 0.25 -0.04 2.02 2.28 2djsA3 GLN 33 HG2 0.01 0.04 0.05 -0.04 2.40 2.46 2djsA3 GLN 33 HG3 0.02 -0.01 -0.18 -0.04 2.39 2.18 2djsA3 GLN 33 HE21 0.01 0.00 0.02 -0.04 6.97 6.97 2djsA3 GLN 33 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2djsA3 PRO 34 HA 0.01 0.02 0.35 -0.51 4.44 4.30 2djsA3 PRO 34 HB2 -0.01 0.03 -0.13 -0.04 2.28 2.14 2djsA3 PRO 34 HB3 0.02 0.04 -0.04 -0.04 2.02 2.01 2djsA3 PRO 34 HG2 0.01 0.09 -0.02 -0.04 2.03 2.07 2djsA3 PRO 34 HG3 0.03 0.12 -0.07 -0.04 2.03 2.07 2djsA3 PRO 34 HD2 0.02 0.35 -0.37 -0.04 3.68 3.64 2djsA3 PRO 34 HD3 0.03 0.02 -0.70 -0.04 3.65 2.96 2djsA3 ASN 35 H 0.00 0.03 -0.84 -0.55 8.53 7.18 2djsA3 ASN 35 HA -0.00 0.03 0.20 -0.75 4.76 4.23 2djsA3 ASN 35 HB2 -0.02 0.08 -0.37 -0.04 2.88 2.53 2djsA3 ASN 35 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.81 2djsA3 ASN 35 HD21 -0.00 0.02 -0.15 -0.04 7.03 6.86 2djsA3 ASN 35 HD22 0.00 -0.01 0.03 -0.04 7.74 7.73 2djsA3 GLY 36 H -0.01 0.08 -0.50 -0.55 8.43 7.46 2djsA3 GLY 36 HA2 -0.01 0.02 0.18 -0.51 4.01 3.69 2djsA3 GLY 36 HA3 -0.02 0.12 0.70 -0.51 4.01 4.30 2djsA3 ILE 37 H -0.03 0.13 0.09 -0.55 8.25 7.89 2djsA3 ILE 37 HA -0.02 0.17 0.87 -0.75 4.18 4.44 2djsA3 ILE 37 HB -0.03 -0.05 0.16 -0.04 1.89 1.93 2djsA3 ILE 37 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.46 2djsA3 ILE 37 HG13 -0.01 -0.12 -0.18 -0.04 1.21 0.86 2djsA3 ILE 37 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.75 2djsA3 ILE 37 HD13 -0.01 0.00 0.00 -0.04 0.88 0.84 2djsA3 ILE 38 H -0.03 0.17 0.07 -0.55 8.25 7.91 2djsA3 ILE 38 HA -0.14 0.10 0.42 -0.75 4.18 3.80 2djsA3 ILE 38 HB -0.05 -0.00 0.12 -0.04 1.89 1.92 2djsA3 ILE 38 HG12 -0.09 0.01 -0.06 -0.04 1.49 1.31 2djsA3 ILE 38 HG13 -0.02 -0.02 0.01 -0.04 1.21 1.14 2djsA3 ILE 38 HG23 -0.65 -0.00 -0.16 -0.04 0.93 0.08 2djsA3 ILE 38 HD13 0.12 0.01 -0.04 -0.04 0.88 0.92 2djsA3 LEU 39 H -0.15 0.40 0.49 -0.55 8.37 8.56 2djsA3 LEU 39 HA -0.06 0.03 0.48 -0.75 4.35 4.06 2djsA3 LEU 39 HB2 -0.12 -0.07 0.16 -0.04 1.64 1.56 2djsA3 LEU 39 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.54 2djsA3 LEU 39 HG -0.10 0.09 0.27 -0.04 1.64 1.86 2djsA3 LEU 39 HD13 -0.12 -0.05 -0.24 -0.04 0.93 0.48 2djsA3 LEU 39 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 2djsA3 ASP 40 H -0.18 0.19 0.18 -0.55 8.40 8.04 2djsA3 ASP 40 HA 0.01 0.26 0.70 -0.75 4.63 4.84 2djsA3 ASP 40 HB2 0.01 -0.06 -0.10 -0.04 2.71 2.52 2djsA3 ASP 40 HB3 0.08 0.04 0.05 -0.04 2.70 2.83 2djsA3 TYR 41 H 0.28 0.62 0.31 -0.55 8.29 8.94 2djsA3 TYR 41 HA 0.10 0.22 1.14 -0.75 4.56 5.26 2djsA3 TYR 41 HB2 0.40 0.06 0.15 -0.04 3.06 3.62 2djsA3 TYR 41 HB3 0.30 0.02 0.03 -0.04 2.98 3.30 2djsA3 TYR 41 HD2 0.23 0.08 -0.19 -0.04 7.15 7.24 2djsA3 TYR 41 HE2 0.16 0.01 -0.18 -0.04 6.85 6.79 2djsA3 GLU 42 H 0.12 0.29 0.20 -0.55 8.60 8.66 2djsA3 GLU 42 HA 0.17 0.18 0.83 -0.75 4.29 4.72 2djsA3 GLU 42 HB2 0.22 -0.02 -0.02 -0.04 2.09 2.22 2djsA3 GLU 42 HB3 0.17 -0.01 -0.02 -0.04 1.99 2.09 2djsA3 GLU 42 HG2 0.19 0.01 -0.13 -0.04 2.34 2.38 2djsA3 GLU 42 HG3 0.19 -0.02 -0.06 -0.04 2.34 2.41 2djsA3 ILE 43 H 0.16 0.35 0.31 -0.55 8.25 8.52 2djsA3 ILE 43 HA 0.09 0.28 1.01 -0.75 4.18 4.81 2djsA3 ILE 43 HB 0.12 -0.01 0.13 -0.04 1.89 2.09 2djsA3 ILE 43 HG12 -0.07 -0.06 -0.13 -0.04 1.49 1.19 2djsA3 ILE 43 HG13 -0.25 0.12 -0.08 -0.04 1.21 0.96 2djsA3 ILE 43 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 2djsA3 ILE 43 HD13 0.21 0.03 -0.33 -0.04 0.88 0.76 2djsA3 ARG 44 H 0.01 0.25 0.05 -0.55 8.46 8.22 2djsA3 ARG 44 HA 0.02 0.32 1.09 -0.75 4.34 5.02 2djsA3 ARG 44 HB2 -0.13 -0.04 -0.11 -0.04 1.90 1.58 2djsA3 ARG 44 HB3 -0.65 -0.03 0.06 -0.04 1.80 1.14 2djsA3 ARG 44 HG2 -0.05 0.03 -0.33 -0.04 1.67 1.27 2djsA3 ARG 44 HG3 -0.08 0.03 -0.11 -0.04 1.67 1.47 2djsA3 ARG 44 HD2 -0.52 -0.03 -0.09 -0.04 3.22 2.54 2djsA3 ARG 44 HD3 -0.10 -0.01 -0.11 -0.04 3.22 2.97 2djsA3 TYR 45 H -0.14 0.72 0.32 -0.55 8.29 8.64 2djsA3 TYR 45 HA -0.13 0.52 0.94 -0.75 4.56 5.14 2djsA3 TYR 45 HB2 0.00 -0.05 -0.26 -0.04 3.06 2.71 2djsA3 TYR 45 HB3 -0.03 -0.06 -0.24 -0.04 2.98 2.62 2djsA3 TYR 45 HD2 -0.02 -0.03 -0.27 -0.04 7.15 6.79 2djsA3 TYR 45 HE2 -0.05 0.03 -0.28 -0.04 6.85 6.51 2djsA3 TYR 46 H -0.27 0.36 0.10 -0.55 8.29 7.93 2djsA3 TYR 46 HA 0.03 0.12 0.72 -0.75 4.56 4.68 2djsA3 TYR 46 HB2 0.05 0.06 -0.18 -0.04 3.06 2.96 2djsA3 TYR 46 HB3 -0.04 0.01 -0.27 -0.04 2.98 2.64 2djsA3 TYR 46 HD2 -0.03 0.15 -0.48 -0.04 7.15 6.75 2djsA3 TYR 46 HE2 -0.05 0.03 -0.14 -0.04 6.85 6.66 2djsA3 GLU 47 H 0.18 0.20 0.13 -0.55 8.60 8.57 2djsA3 GLU 47 HA -0.39 0.12 0.50 -0.75 4.29 3.78 2djsA3 GLU 47 HB2 -0.53 0.06 0.23 -0.04 2.09 1.81 2djsA3 GLU 47 HB3 -0.31 -0.14 0.09 -0.04 1.99 1.59 2djsA3 GLU 47 HG2 -0.52 0.04 0.05 -0.04 2.34 1.87 2djsA3 GLU 47 HG3 -0.00 0.06 0.07 -0.04 2.34 2.42 2djsA3 LYS 48 H -0.29 0.41 0.35 -0.55 8.42 8.35 2djsA3 LYS 48 HA 0.01 0.08 0.35 -0.75 4.32 4.01 2djsA3 LYS 48 HB2 -0.15 0.12 0.19 -0.04 1.87 1.99 2djsA3 LYS 48 HB3 -0.09 -0.04 0.05 -0.04 1.79 1.67 2djsA3 LYS 48 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 2djsA3 LYS 48 HG3 -0.03 0.02 0.09 -0.04 1.46 1.50 2djsA3 LYS 48 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 2djsA3 LYS 48 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.55 2djsA3 LYS 48 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2djsA3 LYS 48 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2djsA3 GLU 49 H -0.05 -0.18 -0.78 -0.55 8.60 7.05 2djsA3 GLU 49 HA 0.04 0.18 0.78 -0.75 4.29 4.54 2djsA3 GLU 49 HB2 -0.01 -0.08 0.02 -0.04 2.09 1.99 2djsA3 GLU 49 HB3 0.07 0.01 0.01 -0.04 1.99 2.03 2djsA3 GLU 49 HG2 0.00 0.06 -0.03 -0.04 2.34 2.34 2djsA3 GLU 49 HG3 -0.04 -0.06 -0.09 -0.04 2.34 2.11 2djsA3 HIS 50 H 0.14 -0.02 -0.07 -0.55 8.41 7.92 2djsA3 HIS 50 HA 0.02 0.05 0.53 -0.75 4.63 4.47 2djsA3 HIS 50 HB2 0.12 -0.11 0.18 -0.04 3.26 3.41 2djsA3 HIS 50 HB3 0.04 0.09 0.14 -0.04 3.20 3.43 2djsA3 HIS 50 HD2 0.03 -0.01 -0.17 -0.04 6.97 6.76 2djsA3 HIS 50 HE1 0.05 0.02 0.04 -0.04 7.75 7.82 2djsA3 ASN 51 H 0.00 0.04 0.11 -0.55 8.53 8.13 2djsA3 ASN 51 HA -0.27 0.33 0.81 -0.75 4.76 4.87 2djsA3 ASN 51 HB2 -0.06 0.11 -0.01 -0.04 2.88 2.89 2djsA3 ASN 51 HB3 -0.03 -0.16 0.04 -0.04 2.79 2.60 2djsA3 ASN 51 HD21 -0.02 -0.06 0.04 -0.04 7.03 6.94 2djsA3 ASN 51 HD22 -0.06 0.10 0.04 -0.04 7.74 7.77 2djsA3 GLU 52 H -0.27 0.18 0.08 -0.55 8.60 8.04 2djsA3 GLU 52 HA -0.35 0.13 0.25 -0.75 4.29 3.56 2djsA3 GLU 52 HB2 -0.09 -0.03 0.02 -0.04 2.09 1.95 2djsA3 GLU 52 HB3 -0.10 0.05 -0.01 -0.04 1.99 1.89 2djsA3 GLU 52 HG2 -0.19 0.06 -0.03 -0.04 2.34 2.14 2djsA3 GLU 52 HG3 -0.36 -0.05 0.04 -0.04 2.34 1.93 2djsA3 PHE 53 H 0.04 -0.02 -0.31 -0.55 8.34 7.49 2djsA3 PHE 53 HA -0.07 0.12 0.39 -0.75 4.62 4.30 2djsA3 PHE 53 HB2 -0.08 0.01 0.06 -0.04 3.15 3.11 2djsA3 PHE 53 HB3 -0.09 -0.11 0.08 -0.04 3.06 2.90 2djsA3 PHE 53 HD2 -0.07 -0.03 -0.04 -0.04 7.28 7.11 2djsA3 PHE 53 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 2djsA3 PHE 53 HZ -0.03 0.00 -0.02 -0.04 7.32 7.22 2djsA3 ASN 54 H 0.10 -0.03 -0.15 -0.55 8.53 7.90 2djsA3 ASN 54 HA -0.25 0.16 0.55 -0.75 4.76 4.47 2djsA3 ASN 54 HB2 0.02 -0.07 0.13 -0.04 2.88 2.92 2djsA3 ASN 54 HB3 -0.17 -0.07 0.25 -0.04 2.79 2.76 2djsA3 ASN 54 HD21 -0.11 -0.00 0.01 -0.04 7.03 6.89 2djsA3 ASN 54 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 2djsA3 SER 55 H -0.16 0.54 -0.65 -0.55 8.46 7.64 2djsA3 SER 55 HA 0.02 0.07 0.87 -0.75 4.49 4.70 2djsA3 SER 55 HB2 -0.08 0.04 -0.07 -0.04 3.95 3.80 2djsA3 SER 55 HB3 0.02 -0.00 -0.09 -0.04 3.93 3.82 2djsA3 SER 56 H -0.38 0.65 0.33 -0.55 8.46 8.52 2djsA3 SER 56 HA -0.20 0.14 0.99 -0.75 4.49 4.66 2djsA3 SER 56 HB2 -1.54 -0.00 0.09 -0.04 3.95 2.46 2djsA3 SER 56 HB3 -0.27 0.04 0.05 -0.04 3.93 3.70 2djsA3 MET 57 H -0.07 0.14 0.21 -0.55 8.47 8.21 2djsA3 MET 57 HA 0.05 0.42 1.14 -0.75 4.52 5.38 2djsA3 MET 57 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2djsA3 MET 57 HB3 0.06 -0.05 -0.01 -0.04 2.03 2.00 2djsA3 MET 57 HG2 -0.02 0.01 -0.22 -0.04 2.63 2.36 2djsA3 MET 57 HG3 0.00 0.00 -0.08 -0.04 2.56 2.44 2djsA3 MET 57 HE3 0.15 0.00 -0.12 -0.04 2.10 2.09 2djsA3 ALA 58 H 0.15 0.32 0.31 -0.55 8.40 8.63 2djsA3 ALA 58 HA 0.11 0.06 0.71 -0.75 4.34 4.47 2djsA3 ALA 58 HB3 0.16 0.03 -0.07 -0.04 1.41 1.48 2djsA3 ARG 59 H 0.10 0.15 0.17 -0.55 8.46 8.34 2djsA3 ARG 59 HA 0.15 0.27 0.95 -0.75 4.34 4.95 2djsA3 ARG 59 HB2 0.09 -0.02 0.11 -0.04 1.90 2.04 2djsA3 ARG 59 HB3 0.10 0.02 -0.05 -0.04 1.80 1.83 2djsA3 ARG 59 HG2 0.12 0.02 -0.10 -0.04 1.67 1.67 2djsA3 ARG 59 HG3 0.11 -0.07 -0.18 -0.04 1.67 1.49 2djsA3 ARG 59 HD2 0.07 -0.00 -0.04 -0.04 3.22 3.21 2djsA3 ARG 59 HD3 0.07 0.01 -0.05 -0.04 3.22 3.21 2djsA3 SER 60 H 0.21 0.55 0.34 -0.55 8.46 9.01 2djsA3 SER 60 HA 0.13 0.11 0.94 -0.75 4.49 4.92 2djsA3 SER 60 HB2 0.24 0.01 -0.20 -0.04 3.95 3.96 2djsA3 SER 60 HB3 0.35 0.15 0.06 -0.04 3.93 4.45 2djsA3 GLN 61 H 0.10 0.17 0.20 -0.55 8.47 8.39 2djsA3 GLN 61 HA 0.14 0.17 0.70 -0.75 4.36 4.62 2djsA3 GLN 61 HB2 0.05 -0.03 0.14 -0.04 2.15 2.27 2djsA3 GLN 61 HB3 0.06 0.04 0.18 -0.04 2.02 2.26 2djsA3 GLN 61 HG2 0.06 0.05 0.02 -0.04 2.40 2.49 2djsA3 GLN 61 HG3 0.05 -0.03 0.03 -0.04 2.39 2.41 2djsA3 GLN 61 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.94 2djsA3 GLN 61 HE22 0.02 -0.01 0.01 -0.04 7.69 7.68 2djsA3 THR 62 H 0.10 0.02 -0.22 -0.55 8.28 7.63 2djsA3 THR 62 HA -0.01 0.27 0.88 -0.75 4.39 4.78 2djsA3 THR 62 HB -0.05 0.07 -0.01 -0.04 4.32 4.28 2djsA3 THR 62 HG23 -0.07 -0.00 0.05 -0.04 1.22 1.15 2djsA3 ASN 63 H -0.38 0.16 0.10 -0.55 8.53 7.87 2djsA3 ASN 63 HA -1.19 0.17 0.52 -0.75 4.76 3.52 2djsA3 ASN 63 HB2 -0.53 -0.07 0.15 -0.04 2.88 2.38 2djsA3 ASN 63 HB3 -1.04 0.26 0.30 -0.04 2.79 2.27 2djsA3 ASN 63 HD21 -0.46 0.32 -0.26 -0.04 7.03 6.59 2djsA3 ASN 63 HD22 -0.00 -0.06 -0.23 -0.04 7.74 7.42 2djsA3 THR 64 H -0.51 0.10 -0.91 -0.55 8.28 6.42 2djsA3 THR 64 HA -0.98 0.15 0.76 -0.75 4.39 3.57 2djsA3 THR 64 HB -0.43 0.05 -0.06 -0.04 4.32 3.84 2djsA3 THR 64 HG23 -0.22 -0.03 -0.02 -0.04 1.22 0.91 2djsA3 ALA 65 H 0.15 0.30 0.05 -0.55 8.40 8.36 2djsA3 ALA 65 HA 0.06 0.08 0.76 -0.75 4.34 4.49 2djsA3 ALA 65 HB3 0.29 0.03 -0.15 -0.04 1.41 1.55 2djsA3 ARG 66 H 0.01 0.16 0.12 -0.55 8.46 8.19 2djsA3 ARG 66 HA -0.05 0.24 1.05 -0.75 4.34 4.83 2djsA3 ARG 66 HB2 -0.04 -0.06 -0.00 -0.04 1.90 1.76 2djsA3 ARG 66 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.76 2djsA3 ARG 66 HG2 -0.08 0.06 -0.30 -0.04 1.67 1.31 2djsA3 ARG 66 HG3 -0.07 -0.08 -0.59 -0.04 1.67 0.89 2djsA3 ARG 66 HD2 -0.04 0.02 -0.16 -0.04 3.22 3.00 2djsA3 ARG 66 HD3 -0.05 -0.06 -0.23 -0.04 3.22 2.83 2djsA3 ILE 67 H -0.14 0.57 0.31 -0.55 8.25 8.44 2djsA3 ILE 67 HA -0.20 0.15 0.72 -0.75 4.18 4.09 2djsA3 ILE 67 HB -0.38 -0.08 0.02 -0.04 1.89 1.41 2djsA3 ILE 67 HG12 -0.22 0.04 0.03 -0.04 1.49 1.29 2djsA3 ILE 67 HG13 -0.45 -0.00 -0.11 -0.04 1.21 0.61 2djsA3 ILE 67 HG23 -1.06 0.03 -0.19 -0.04 0.93 -0.34 2djsA3 ILE 67 HD13 -0.37 0.03 -0.27 -0.04 0.88 0.24 2djsA3 ASP 68 H -0.09 0.27 0.18 -0.55 8.40 8.20 2djsA3 ASP 68 HA -0.08 0.14 1.08 -0.75 4.63 5.01 2djsA3 ASP 68 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 2djsA3 ASP 68 HB3 -0.04 -0.02 -0.08 -0.04 2.70 2.52 2djsA3 GLY 69 H -0.06 0.55 0.35 -0.55 8.43 8.72 2djsA3 GLY 69 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.84 2djsA3 GLY 69 HA3 -0.01 0.18 0.94 -0.51 4.01 4.62 2djsA3 LEU 70 H -0.08 0.30 0.16 -0.55 8.37 8.21 2djsA3 LEU 70 HA -0.11 0.21 0.84 -0.75 4.35 4.53 2djsA3 LEU 70 HB2 -0.18 0.01 -0.26 -0.04 1.64 1.16 2djsA3 LEU 70 HB3 -0.72 -0.03 -0.02 -0.04 1.64 0.83 2djsA3 LEU 70 HG -0.25 -0.11 -0.59 -0.04 1.64 0.65 2djsA3 LEU 70 HD13 -0.32 -0.00 -0.28 -0.04 0.93 0.28 2djsA3 LEU 70 HD23 -0.60 0.02 -0.32 -0.04 0.89 -0.05 2djsA3 ARG 71 H 0.19 0.09 0.08 -0.55 8.46 8.27 2djsA3 ARG 71 HA 0.05 0.18 0.77 -0.75 4.34 4.59 2djsA3 ARG 71 HB2 0.15 -0.07 0.02 -0.04 1.90 1.96 2djsA3 ARG 71 HB3 0.07 0.12 0.02 -0.04 1.80 1.97 2djsA3 ARG 71 HG2 0.08 -0.05 -0.14 -0.04 1.67 1.52 2djsA3 ARG 71 HG3 0.08 -0.02 -0.02 -0.04 1.67 1.67 2djsA3 ARG 71 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 2djsA3 ARG 71 HD3 0.04 0.05 0.03 -0.04 3.22 3.29 2djsA3 PRO 72 HA 0.04 0.15 0.54 -0.51 4.44 4.65 2djsA3 PRO 72 HB2 0.02 -0.02 0.04 -0.04 2.28 2.28 2djsA3 PRO 72 HB3 0.02 0.04 0.20 -0.04 2.02 2.24 2djsA3 PRO 72 HG2 0.03 0.02 0.13 -0.04 2.03 2.17 2djsA3 PRO 72 HG3 0.02 0.02 0.12 -0.04 2.03 2.14 2djsA3 PRO 72 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 2djsA3 PRO 72 HD3 0.03 0.16 0.24 -0.04 3.65 4.04 2djsA3 GLY 73 H 0.04 0.15 -0.08 -0.55 8.43 8.00 2djsA3 GLY 73 HA2 0.03 0.06 0.19 -0.51 4.01 3.78 2djsA3 GLY 73 HA3 0.02 0.06 0.37 -0.51 4.01 3.96 2djsA3 MET 74 H 0.10 0.10 -0.03 -0.55 8.47 8.09 2djsA3 MET 74 HA -0.04 0.17 0.88 -0.75 4.52 4.78 2djsA3 MET 74 HB2 0.25 0.20 -0.09 -0.04 2.15 2.47 2djsA3 MET 74 HB3 -0.21 -0.03 -0.11 -0.04 2.03 1.64 2djsA3 MET 74 HG2 0.03 0.19 -0.48 -0.04 2.63 2.32 2djsA3 MET 74 HG3 0.04 -0.08 -0.11 -0.04 2.56 2.36 2djsA3 MET 74 HE3 -0.23 -0.01 0.02 -0.04 2.10 1.83 2djsA3 VAL 75 H -0.14 0.16 0.12 -0.55 8.24 7.83 2djsA3 VAL 75 HA 0.03 0.20 0.60 -0.75 4.13 4.21 2djsA3 VAL 75 HB -0.11 -0.02 0.10 -0.04 2.12 2.04 2djsA3 VAL 75 HG13 -0.07 0.02 -0.21 -0.04 0.97 0.66 2djsA3 VAL 75 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.75 2djsA3 TYR 76 H 0.16 0.55 0.19 -0.55 8.29 8.64 2djsA3 TYR 76 HA -0.06 0.15 0.94 -0.75 4.56 4.84 2djsA3 TYR 76 HB2 0.03 0.07 0.04 -0.04 3.06 3.15 2djsA3 TYR 76 HB3 0.07 -0.00 -0.21 -0.04 2.98 2.80 2djsA3 TYR 76 HD2 0.05 0.09 -0.31 -0.04 7.15 6.95 2djsA3 TYR 76 HE2 0.00 0.06 -0.08 -0.04 6.85 6.79 2djsA3 VAL 77 H -0.25 0.37 0.15 -0.55 8.24 7.96 2djsA3 VAL 77 HA -0.15 0.35 0.66 -0.75 4.13 4.24 2djsA3 VAL 77 HB -0.98 -0.04 0.22 -0.04 2.12 1.27 2djsA3 VAL 77 HG13 -0.18 0.02 0.02 -0.04 0.97 0.79 2djsA3 VAL 77 HG23 -0.20 0.00 0.04 -0.04 0.95 0.75 2djsA3 VAL 78 H 0.04 0.21 0.25 -0.55 8.24 8.19 2djsA3 VAL 78 HA 0.05 0.17 0.71 -0.75 4.13 4.31 2djsA3 VAL 78 HB 0.25 -0.05 -0.02 -0.04 2.12 2.27 2djsA3 VAL 78 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 2djsA3 VAL 78 HG23 0.08 0.05 -0.13 -0.04 0.95 0.91 2djsA3 GLN 79 H -0.02 0.26 0.17 -0.55 8.47 8.33 2djsA3 GLN 79 HA -0.03 0.22 0.73 -0.75 4.36 4.53 2djsA3 GLN 79 HB2 -0.31 -0.08 0.01 -0.04 2.15 1.73 2djsA3 GLN 79 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 2djsA3 GLN 79 HG2 -0.07 0.05 -0.22 -0.04 2.40 2.12 2djsA3 GLN 79 HG3 -0.12 -0.07 -0.76 -0.04 2.39 1.40 2djsA3 GLN 79 HE21 -0.13 0.07 -0.10 -0.04 6.97 6.77 2djsA3 GLN 79 HE22 -0.27 -0.06 -0.07 -0.04 7.69 7.25 2djsA3 VAL 80 H 0.04 0.22 0.19 -0.55 8.24 8.13 2djsA3 VAL 80 HA -0.10 0.37 0.89 -0.75 4.13 4.53 2djsA3 VAL 80 HB -1.03 0.02 -0.26 -0.04 2.12 0.81 2djsA3 VAL 80 HG13 -0.49 -0.03 -0.06 -0.04 0.97 0.35 2djsA3 VAL 80 HG23 -1.30 0.02 -0.05 -0.04 0.95 -0.42 2djsA3 ARG 81 H -0.02 0.50 0.32 -0.55 8.46 8.70 2djsA3 ARG 81 HA -0.07 0.18 0.87 -0.75 4.34 4.57 2djsA3 ARG 81 HB2 -0.33 0.22 -0.07 -0.04 1.90 1.67 2djsA3 ARG 81 HB3 -0.77 -0.10 -0.29 -0.04 1.80 0.61 2djsA3 ARG 81 HG2 -0.25 -0.04 -0.08 -0.04 1.67 1.26 2djsA3 ARG 81 HG3 -0.10 -0.10 -0.29 -0.04 1.67 1.13 2djsA3 ARG 81 HD2 -0.15 -0.01 -0.06 -0.04 3.22 2.96 2djsA3 ARG 81 HD3 -1.26 0.07 -0.13 -0.04 3.22 1.86 2djsA3 ALA 82 H -0.06 0.32 0.20 -0.55 8.40 8.31 2djsA3 ALA 82 HA -0.15 0.20 1.03 -0.75 4.34 4.67 2djsA3 ALA 82 HB3 -0.02 0.06 -0.00 -0.04 1.41 1.41 2djsA3 ARG 83 H -0.27 0.38 0.31 -0.55 8.46 8.33 2djsA3 ARG 83 HA -0.30 0.28 1.14 -0.75 4.34 4.72 2djsA3 ARG 83 HB2 -0.47 -0.03 -0.08 -0.04 1.90 1.28 2djsA3 ARG 83 HB3 -0.31 -0.03 0.11 -0.04 1.80 1.53 2djsA3 ARG 83 HG2 -0.51 0.12 -0.22 -0.04 1.67 1.02 2djsA3 ARG 83 HG3 -1.72 -0.02 -0.14 -0.04 1.67 -0.25 2djsA3 ARG 83 HD2 -0.67 -0.02 -0.11 -0.04 3.22 2.39 2djsA3 ARG 83 HD3 -0.29 -0.08 -0.11 -0.04 3.22 2.71 2djsA3 THR 84 H -0.22 0.73 0.34 -0.55 8.28 8.58 2djsA3 THR 84 HA -0.13 0.17 0.97 -0.75 4.39 4.64 2djsA3 THR 84 HB -0.07 -0.10 0.08 -0.04 4.32 4.19 2djsA3 THR 84 HG23 -0.09 0.05 -0.40 -0.04 1.22 0.74 2djsA3 VAL 85 H -0.07 0.21 0.19 -0.55 8.24 8.02 2djsA3 VAL 85 HA -0.06 0.07 0.34 -0.75 4.13 3.72 2djsA3 VAL 85 HB -0.04 -0.00 0.18 -0.04 2.12 2.22 2djsA3 VAL 85 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.82 2djsA3 VAL 85 HG23 -0.03 0.01 0.07 -0.04 0.95 0.96 2djsA3 ALA 86 H -0.06 -0.07 -0.62 -0.55 8.40 7.10 2djsA3 ALA 86 HA -0.03 0.08 0.53 -0.75 4.34 4.17 2djsA3 ALA 86 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 2djsA3 GLY 87 H -0.09 0.09 0.07 -0.55 8.43 7.95 2djsA3 GLY 87 HA2 -0.04 0.05 0.31 -0.51 4.01 3.82 2djsA3 GLY 87 HA3 0.00 0.11 0.49 -0.51 4.01 4.11 2djsA3 TYR 88 H 0.18 0.13 0.19 -0.55 8.29 8.24 2djsA3 TYR 88 HA -0.09 0.07 0.86 -0.75 4.56 4.65 2djsA3 TYR 88 HB2 -0.06 -0.02 0.12 -0.04 3.06 3.05 2djsA3 TYR 88 HB3 -0.14 0.12 0.01 -0.04 2.98 2.94 2djsA3 TYR 88 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.03 2djsA3 TYR 88 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 2djsA3 GLY 89 H -0.04 0.28 0.30 -0.55 8.43 8.42 2djsA3 GLY 89 HA2 -0.03 0.16 0.81 -0.51 4.01 4.43 2djsA3 GLY 89 HA3 -0.06 0.16 0.39 -0.51 4.01 3.99 2djsA3 LYS 90 H -0.04 0.16 0.03 -0.55 8.42 8.03 2djsA3 LYS 90 HA -0.07 0.03 0.35 -0.75 4.32 3.88 2djsA3 LYS 90 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 2djsA3 LYS 90 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 2djsA3 LYS 90 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 2djsA3 LYS 90 HG3 0.01 0.05 -0.33 -0.04 1.46 1.15 2djsA3 LYS 90 HD2 0.01 0.00 -0.05 -0.04 1.69 1.62 2djsA3 LYS 90 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.54 2djsA3 LYS 90 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 2djsA3 LYS 90 HE3 0.04 0.06 -0.07 -0.04 2.99 2.98 2djsA3 PHE 91 H 0.12 0.07 0.11 -0.55 8.34 8.08 2djsA3 PHE 91 HA -0.01 0.15 0.60 -0.75 4.62 4.61 2djsA3 PHE 91 HB2 0.01 -0.05 0.08 -0.04 3.15 3.15 2djsA3 PHE 91 HB3 0.00 0.10 -0.07 -0.04 3.06 3.05 2djsA3 PHE 91 HD2 -0.01 -0.04 -0.17 -0.04 7.28 7.02 2djsA3 PHE 91 HE2 -0.01 -0.00 -0.20 -0.04 7.38 7.12 2djsA3 PHE 91 HZ -0.00 -0.04 -0.18 -0.04 7.32 7.07 2djsA3 SER 92 H 0.14 0.47 0.28 -0.55 8.46 8.80 2djsA3 SER 92 HA 0.06 0.10 0.34 -0.75 4.49 4.23 2djsA3 SER 92 HB2 0.04 0.08 -0.05 -0.04 3.95 3.97 2djsA3 SER 92 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 2djsA3 GLY 93 H 0.04 0.18 0.12 -0.55 8.43 8.22 2djsA3 GLY 93 HA2 0.03 -0.07 0.39 -0.51 4.01 3.85 2djsA3 GLY 93 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 2djsA3 LYS 94 H 0.01 -0.01 0.17 -0.55 8.42 8.03 2djsA3 LYS 94 HA -0.03 0.08 0.32 -0.75 4.32 3.93 2djsA3 LYS 94 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.81 2djsA3 LYS 94 HB3 -0.05 0.02 0.02 -0.04 1.79 1.74 2djsA3 LYS 94 HG2 0.02 -0.02 0.08 -0.04 1.46 1.49 2djsA3 LYS 94 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2djsA3 LYS 94 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 2djsA3 LYS 94 HD3 -0.01 0.09 -0.02 -0.04 1.68 1.69 2djsA3 LYS 94 HE2 0.05 0.02 -0.07 -0.04 2.99 2.96 2djsA3 LYS 94 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2djsA3 MET 95 H -0.10 0.17 0.20 -0.55 8.47 8.19 2djsA3 MET 95 HA -0.21 0.14 0.75 -0.75 4.52 4.45 2djsA3 MET 95 HB2 -0.05 0.17 -0.14 -0.04 2.15 2.09 2djsA3 MET 95 HB3 -0.16 -0.04 -0.01 -0.04 2.03 1.79 2djsA3 MET 95 HG2 -0.06 -0.04 -0.07 -0.04 2.63 2.41 2djsA3 MET 95 HG3 -1.16 -0.15 0.03 -0.04 2.56 1.24 2djsA3 MET 95 HE3 0.01 -0.02 0.07 -0.04 2.10 2.12 2djsA3 CYS 96 H -0.59 0.23 0.09 -0.55 8.50 7.68 2djsA3 CYS 96 HA -0.21 0.14 0.81 -0.75 4.58 4.56 2djsA3 CYS 96 HB2 -0.14 -0.03 -0.05 -0.04 2.97 2.71 2djsA3 CYS 96 HB3 -0.16 0.05 -0.15 -0.04 2.97 2.67 2djsA3 PHE 97 H -0.02 0.35 0.08 -0.55 8.34 8.19 2djsA3 PHE 97 HA 0.01 0.17 0.98 -0.75 4.62 5.02 2djsA3 PHE 97 HB2 0.01 0.03 0.11 -0.04 3.15 3.25 2djsA3 PHE 97 HB3 0.01 0.05 -0.03 -0.04 3.06 3.05 2djsA3 PHE 97 HD2 -0.00 0.03 -0.03 -0.04 7.28 7.24 2djsA3 PHE 97 HE2 0.00 0.03 -0.09 -0.04 7.38 7.28 2djsA3 PHE 97 HZ 0.00 0.02 -0.25 -0.04 7.32 7.06 2djsA3 GLN 98 H 0.14 0.18 0.12 -0.55 8.47 8.36 2djsA3 GLN 98 HA 0.13 0.37 0.89 -0.75 4.36 5.00 2djsA3 GLN 98 HB2 0.05 -0.02 -0.13 -0.04 2.15 2.01 2djsA3 GLN 98 HB3 0.03 -0.07 -0.16 -0.04 2.02 1.79 2djsA3 GLN 98 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 2djsA3 GLN 98 HG3 0.06 0.07 -0.10 -0.04 2.39 2.39 2djsA3 GLN 98 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.85 2djsA3 GLN 98 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 2djsA3 THR 99 H 0.11 0.17 0.19 -0.55 8.28 8.20 2djsA3 THR 99 HA 0.04 0.17 0.54 -0.75 4.39 4.39 2djsA3 THR 99 HB 0.03 0.07 0.24 -0.04 4.32 4.62 2djsA3 THR 99 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 2djsA3 LEU 100 H 0.02 0.48 0.12 -0.55 8.37 8.43 2djsA3 LEU 100 HA 0.02 0.10 0.48 -0.75 4.35 4.19 2djsA3 LEU 100 HB2 0.01 -0.11 -0.05 -0.04 1.64 1.44 2djsA3 LEU 100 HB3 0.01 0.05 -0.10 -0.04 1.64 1.57 2djsA3 LEU 100 HG 0.00 0.10 -0.41 -0.04 1.64 1.30 2djsA3 LEU 100 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 2djsA3 LEU 100 HD23 0.01 0.01 -0.13 -0.04 0.89 0.75 2djsA3 THR 101 H 0.02 0.21 0.15 -0.55 8.28 8.11 2djsA3 THR 101 HA 0.02 0.05 0.58 -0.75 4.39 4.29 2djsA3 THR 101 HB 0.01 0.04 -0.02 -0.04 4.32 4.31 2djsA3 THR 101 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 2djsA3 ASP 102 H 0.01 0.22 0.11 -0.55 8.40 8.19 2djsA3 ASP 102 HA 0.01 0.12 0.56 -0.75 4.63 4.57 2djsA3 ASP 102 HB2 0.01 -0.01 0.04 -0.04 2.71 2.70 2djsA3 ASP 102 HB3 0.01 0.01 0.21 -0.04 2.70 2.88 2djsA3 SER 103 H 0.01 0.43 0.05 -0.55 8.46 8.40 2djsA3 SER 103 HA 0.01 0.10 0.87 -0.75 4.49 4.71 2djsA3 SER 103 HB2 0.01 0.01 -0.09 -0.04 3.95 3.83 2djsA3 SER 103 HB3 0.01 0.13 -0.16 -0.04 3.93 3.86 2djsA3 GLY 104 H 0.00 0.11 0.05 -0.55 8.43 8.05 2djsA3 GLY 104 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 2djsA3 GLY 104 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 2djsA3 PRO 105 HA 0.00 0.03 0.46 -0.51 4.44 4.42 2djsA3 PRO 105 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2djsA3 PRO 105 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2djsA3 PRO 105 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2djsA3 PRO 105 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2djsA3 PRO 105 HD2 0.00 -0.00 0.14 -0.04 3.68 3.78 2djsA3 PRO 105 HD3 0.00 0.10 0.16 -0.04 3.65 3.87 2djsA3 SER 106 H 0.00 0.23 0.23 -0.55 8.46 8.38 2djsA3 SER 106 HA 0.00 0.04 0.56 -0.75 4.49 4.34 2djsA3 SER 106 HB2 0.00 0.15 -0.34 -0.04 3.95 3.72 2djsA3 SER 106 HB3 0.00 0.00 -0.04 -0.04 3.93 3.86 2djsA3 SER 107 H 0.00 0.23 0.16 -0.55 8.46 8.31 2djsA3 SER 107 HA 0.00 0.20 0.92 -0.75 4.49 4.86 2djsA3 SER 107 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 2djsA3 SER 107 HB3 0.00 0.04 -0.09 -0.04 3.93 3.85 2djsA3 GLY 108 H 0.00 0.15 0.06 -0.55 8.43 8.10 2djsA3 GLY 108 HA2 0.00 0.17 0.34 -0.51 4.01 4.01 2djsA3 GLY 108 HA3 0.00 0.05 0.20 -0.51 4.01 3.76