============================================================================= 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 9.608 -2.923 9.041 -99.200 -91.000 TRP 28 1.040 6.353 -3.593 -0.234 -99.200 -91.000 TRP6 28 1.020 5.691 -1.420 -0.869 -99.200 -91.000 TYR 41 0.840 6.472 -5.605 -4.735 -99.200 -91.000 TYR 45 0.840 -4.394 5.948 -1.397 -99.200 -91.000 TYR 46 0.840 -9.505 1.320 4.227 -99.200 -91.000 HIS 50 0.900 -14.620 7.953 3.283 -99.200 -91.000 PHE 53 1.000 -18.285 -2.184 -1.089 -99.200 -91.000 TYR 76 0.840 -5.488 9.544 4.990 -99.200 -91.000 TYR 88 0.840 -4.058 -8.019 -9.434 -99.200 -91.000 PHE 91 1.000 -4.145 -5.308 -0.639 -99.200 -91.000 PHE 97 1.000 1.913 2.693 7.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djsA1 GLY 1 HA2 0.00 -0.08 0.19 -0.51 4.01 3.62 2djsA1 GLY 1 HA3 0.01 -0.02 0.10 -0.51 4.01 3.59 2djsA1 SER 2 H 0.00 0.23 0.07 -0.55 8.46 8.21 2djsA1 SER 2 HA 0.00 0.09 0.61 -0.75 4.49 4.44 2djsA1 SER 2 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 2djsA1 SER 2 HB3 0.00 0.13 -0.26 -0.04 3.93 3.76 2djsA1 SER 3 H 0.00 0.16 0.12 -0.55 8.46 8.19 2djsA1 SER 3 HA 0.00 0.03 0.32 -0.75 4.49 4.09 2djsA1 SER 3 HB2 -0.00 0.11 -0.13 -0.04 3.95 3.89 2djsA1 SER 3 HB3 0.00 -0.00 0.19 -0.04 3.93 4.08 2djsA1 GLY 4 H 0.00 0.00 -0.40 -0.55 8.43 7.49 2djsA1 GLY 4 HA2 -0.00 0.19 0.87 -0.51 4.01 4.56 2djsA1 GLY 4 HA3 -0.00 0.04 0.16 -0.51 4.01 3.70 2djsA1 SER 5 H 0.00 0.11 0.09 -0.55 8.46 8.12 2djsA1 SER 5 HA 0.00 0.02 0.42 -0.75 4.49 4.17 2djsA1 SER 5 HB2 0.00 0.09 -0.03 -0.04 3.95 3.97 2djsA1 SER 5 HB3 0.00 -0.02 0.08 -0.04 3.93 3.96 2djsA1 SER 6 H -0.00 0.05 0.13 -0.55 8.46 8.10 2djsA1 SER 6 HA -0.00 0.01 0.36 -0.75 4.49 4.11 2djsA1 SER 6 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 2djsA1 SER 6 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 2djsA1 GLY 7 H -0.00 0.05 0.18 -0.55 8.43 8.12 2djsA1 GLY 7 HA2 -0.01 0.13 0.73 -0.51 4.01 4.35 2djsA1 GLY 7 HA3 -0.01 0.15 0.31 -0.51 4.01 3.95 2djsA1 PRO 8 HA -0.01 0.02 0.19 -0.51 4.44 4.13 2djsA1 PRO 8 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.10 2djsA1 PRO 8 HB3 -0.04 0.23 -0.06 -0.04 2.02 2.10 2djsA1 PRO 8 HG2 -0.06 0.10 0.04 -0.04 2.03 2.07 2djsA1 PRO 8 HG3 -0.09 -0.04 -0.10 -0.04 2.03 1.76 2djsA1 PRO 8 HD2 -0.03 0.24 -0.22 -0.04 3.68 3.63 2djsA1 PRO 8 HD3 -0.04 0.06 -0.04 -0.04 3.65 3.58 2djsA1 SER 9 H 0.01 0.25 0.16 -0.55 8.46 8.34 2djsA1 SER 9 HA 0.01 0.08 0.32 -0.75 4.49 4.15 2djsA1 SER 9 HB2 0.02 0.14 0.12 -0.04 3.95 4.19 2djsA1 SER 9 HB3 0.04 -0.13 -0.21 -0.04 3.93 3.59 2djsA1 THR 10 H 0.04 0.16 0.12 -0.55 8.28 8.06 2djsA1 THR 10 HA 0.05 0.10 0.59 -0.75 4.39 4.37 2djsA1 THR 10 HB 0.01 -0.01 -0.31 -0.04 4.32 3.97 2djsA1 THR 10 HG23 0.03 0.00 -0.23 -0.04 1.22 0.99 2djsA1 VAL 11 H 0.06 0.16 0.02 -0.55 8.24 7.94 2djsA1 VAL 11 HA 0.10 0.08 0.44 -0.75 4.13 3.99 2djsA1 VAL 11 HB 0.03 -0.05 0.06 -0.04 2.12 2.13 2djsA1 VAL 11 HG13 0.13 -0.08 -0.01 -0.04 0.97 0.96 2djsA1 VAL 11 HG23 0.24 0.05 -0.02 -0.04 0.95 1.17 2djsA1 PRO 12 HA 0.03 0.10 0.48 -0.51 4.44 4.54 2djsA1 PRO 12 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 2djsA1 PRO 12 HB3 0.04 0.03 0.14 -0.04 2.02 2.18 2djsA1 PRO 12 HG2 0.05 -0.01 0.17 -0.04 2.03 2.20 2djsA1 PRO 12 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 2djsA1 PRO 12 HD2 0.08 0.13 0.25 -0.04 3.68 4.11 2djsA1 PRO 12 HD3 0.06 0.17 0.25 -0.04 3.65 4.09 2djsA1 ILE 13 H 0.02 0.21 0.08 -0.55 8.25 8.01 2djsA1 ILE 13 HA -0.02 0.17 0.74 -0.75 4.18 4.32 2djsA1 ILE 13 HB -0.02 0.03 -0.15 -0.04 1.89 1.70 2djsA1 ILE 13 HG12 -0.24 0.13 -0.05 -0.04 1.49 1.29 2djsA1 ILE 13 HG13 -0.05 -0.04 0.18 -0.04 1.21 1.26 2djsA1 ILE 13 HG23 -0.14 -0.01 -0.12 -0.04 0.93 0.63 2djsA1 ILE 13 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.85 2djsA1 MET 14 H -0.04 0.21 0.14 -0.55 8.47 8.24 2djsA1 MET 14 HA 0.06 0.19 1.06 -0.75 4.52 5.07 2djsA1 MET 14 HB2 0.19 0.03 0.06 -0.04 2.15 2.38 2djsA1 MET 14 HB3 0.21 0.00 -0.07 -0.04 2.03 2.14 2djsA1 MET 14 HG2 0.10 0.03 -0.08 -0.04 2.63 2.64 2djsA1 MET 14 HG3 0.04 -0.01 -0.22 -0.04 2.56 2.33 2djsA1 MET 14 HE3 0.01 0.01 -0.20 -0.04 2.10 1.88 2djsA1 HIS 15 H 0.13 0.73 0.44 -0.55 8.41 9.16 2djsA1 HIS 15 HA 0.11 0.13 1.01 -0.75 4.63 5.13 2djsA1 HIS 15 HB2 0.04 0.00 0.04 -0.04 3.26 3.30 2djsA1 HIS 15 HB3 0.03 0.04 -0.02 -0.04 3.20 3.21 2djsA1 HIS 15 HD2 0.05 -0.01 -0.07 -0.04 6.97 6.89 2djsA1 HIS 15 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 2djsA1 GLN 16 H 0.17 0.16 0.18 -0.55 8.47 8.44 2djsA1 GLN 16 HA -0.10 0.03 0.92 -0.75 4.36 4.46 2djsA1 GLN 16 HB2 -0.30 0.01 0.09 -0.04 2.15 1.91 2djsA1 GLN 16 HB3 0.11 -0.01 0.13 -0.04 2.02 2.20 2djsA1 GLN 16 HG2 0.02 -0.03 -0.31 -0.04 2.40 2.03 2djsA1 GLN 16 HG3 -0.08 -0.01 0.11 -0.04 2.39 2.38 2djsA1 GLN 16 HE21 -0.11 0.61 0.25 -0.04 6.97 7.69 2djsA1 GLN 16 HE22 -0.01 -0.10 -0.01 -0.04 7.69 7.53 2djsA1 VAL 17 H -0.06 0.20 0.10 -0.55 8.24 7.92 2djsA1 VAL 17 HA -0.02 0.21 0.88 -0.75 4.13 4.45 2djsA1 VAL 17 HB -0.05 -0.04 -0.06 -0.04 2.12 1.93 2djsA1 VAL 17 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.80 2djsA1 VAL 17 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.64 2djsA1 SER 18 H -0.05 0.22 0.20 -0.55 8.46 8.28 2djsA1 SER 18 HA -0.02 0.17 0.48 -0.75 4.49 4.37 2djsA1 SER 18 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.93 2djsA1 SER 18 HB3 -0.02 0.19 -0.07 -0.04 3.93 3.99 2djsA1 ALA 19 H -0.02 0.28 0.18 -0.55 8.40 8.30 2djsA1 ALA 19 HA -0.04 -0.20 0.54 -0.75 4.34 3.89 2djsA1 ALA 19 HB3 -0.01 0.09 0.03 -0.04 1.41 1.48 2djsA1 THR 20 H -0.04 0.29 -0.06 -0.55 8.28 7.93 2djsA1 THR 20 HA -0.01 0.24 0.92 -0.75 4.39 4.79 2djsA1 THR 20 HB -0.02 -0.16 0.21 -0.04 4.32 4.32 2djsA1 THR 20 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.05 2djsA1 MET 21 H -0.01 0.17 0.21 -0.55 8.47 8.30 2djsA1 MET 21 HA 0.01 0.06 0.68 -0.75 4.52 4.52 2djsA1 MET 21 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 2djsA1 MET 21 HB3 0.01 0.07 0.07 -0.04 2.03 2.14 2djsA1 MET 21 HG2 0.01 0.14 -0.03 -0.04 2.63 2.71 2djsA1 MET 21 HG3 0.01 -0.05 0.01 -0.04 2.56 2.49 2djsA1 MET 21 HE3 0.01 0.01 0.01 -0.04 2.10 2.10 2djsA1 ARG 22 H -0.02 -0.06 -0.05 -0.55 8.46 7.78 2djsA1 ARG 22 HA -0.03 0.53 0.87 -0.75 4.34 4.96 2djsA1 ARG 22 HB2 -0.02 -0.06 0.06 -0.04 1.90 1.84 2djsA1 ARG 22 HB3 -0.03 -0.04 0.22 -0.04 1.80 1.91 2djsA1 ARG 22 HG2 -0.00 0.18 0.03 -0.04 1.67 1.83 2djsA1 ARG 22 HG3 -0.01 -0.11 -0.22 -0.04 1.67 1.29 2djsA1 ARG 22 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 2djsA1 ARG 22 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 2djsA1 SER 23 H -0.05 0.08 -0.27 -0.55 8.46 7.67 2djsA1 SER 23 HA -0.15 0.31 0.65 -0.75 4.49 4.55 2djsA1 SER 23 HB2 -0.06 -0.12 -0.12 -0.04 3.95 3.60 2djsA1 SER 23 HB3 -0.10 0.19 -0.01 -0.04 3.93 3.97 2djsA1 ILE 24 H -0.13 0.52 0.23 -0.55 8.25 8.33 2djsA1 ILE 24 HA -0.06 -0.08 0.85 -0.75 4.18 4.14 2djsA1 ILE 24 HB -0.12 -0.04 -0.01 -0.04 1.89 1.68 2djsA1 ILE 24 HG12 -0.01 0.10 -0.06 -0.04 1.49 1.47 2djsA1 ILE 24 HG13 -0.11 -0.13 -0.82 -0.04 1.21 0.11 2djsA1 ILE 24 HG23 -0.08 0.04 -0.06 -0.04 0.93 0.79 2djsA1 ILE 24 HD13 0.07 -0.02 -0.34 -0.04 0.88 0.55 2djsA1 THR 25 H -0.08 0.43 0.35 -0.55 8.28 8.42 2djsA1 THR 25 HA -0.07 0.15 1.00 -0.75 4.39 4.71 2djsA1 THR 25 HB -0.06 -0.14 0.04 -0.04 4.32 4.12 2djsA1 THR 25 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.05 2djsA1 LEU 26 H -0.05 0.49 0.34 -0.55 8.37 8.61 2djsA1 LEU 26 HA -0.16 0.03 0.98 -0.75 4.35 4.44 2djsA1 LEU 26 HB2 0.06 0.04 -0.04 -0.04 1.64 1.66 2djsA1 LEU 26 HB3 -0.19 0.01 0.04 -0.04 1.64 1.45 2djsA1 LEU 26 HG -0.27 -0.11 -0.58 -0.04 1.64 0.63 2djsA1 LEU 26 HD13 -0.22 0.00 -0.16 -0.04 0.93 0.51 2djsA1 LEU 26 HD23 -1.46 0.02 -0.08 -0.04 0.89 -0.66 2djsA1 SER 27 H 0.07 0.49 0.33 -0.55 8.46 8.81 2djsA1 SER 27 HA -0.26 0.16 0.81 -0.75 4.49 4.44 2djsA1 SER 27 HB2 -0.21 -0.01 0.08 -0.04 3.95 3.77 2djsA1 SER 27 HB3 -0.10 -0.07 -0.28 -0.04 3.93 3.44 2djsA1 TRP 28 H -0.70 0.56 0.33 -0.55 7.97 7.61 2djsA1 TRP 28 HA -0.00 0.10 0.92 -0.75 4.62 4.88 2djsA1 TRP 28 HB2 -0.03 0.10 0.10 -0.04 3.23 3.36 2djsA1 TRP 28 HB3 -0.03 -0.05 -0.06 -0.04 3.23 3.04 2djsA1 TRP 28 HD1 -0.16 0.17 -0.19 -0.04 7.22 7.00 2djsA1 TRP 28 HE1 -1.34 -0.02 -0.08 -0.04 10.20 8.73 2djsA1 TRP 28 HE3 -0.07 -0.12 -0.33 -0.04 7.59 7.03 2djsA1 TRP 28 HZ2 -0.12 0.09 -0.03 -0.04 7.44 7.34 2djsA1 TRP 28 HZ3 -0.06 -0.04 -0.22 -0.04 7.13 6.77 2djsA1 TRP 28 HH2 -0.01 -0.02 -0.30 -0.04 7.19 6.82 2djsA1 PRO 29 HA -0.02 0.02 0.47 -0.51 4.44 4.40 2djsA1 PRO 29 HB2 0.08 0.10 -0.04 -0.04 2.28 2.38 2djsA1 PRO 29 HB3 0.08 0.00 0.10 -0.04 2.02 2.17 2djsA1 PRO 29 HG2 0.13 -0.01 0.10 -0.04 2.03 2.21 2djsA1 PRO 29 HG3 0.14 0.02 0.09 -0.04 2.03 2.24 2djsA1 PRO 29 HD2 0.22 0.22 0.35 -0.04 3.68 4.43 2djsA1 PRO 29 HD3 0.21 0.10 0.20 -0.04 3.65 4.12 2djsA1 GLN 30 H -0.00 0.07 0.17 -0.55 8.47 8.16 2djsA1 GLN 30 HA 0.13 0.14 0.57 -0.75 4.36 4.45 2djsA1 GLN 30 HB2 -0.01 -0.06 0.14 -0.04 2.15 2.18 2djsA1 GLN 30 HB3 0.04 -0.01 0.08 -0.04 2.02 2.10 2djsA1 GLN 30 HG2 0.14 0.16 -0.01 -0.04 2.40 2.64 2djsA1 GLN 30 HG3 0.22 -0.02 0.04 -0.04 2.39 2.58 2djsA1 GLN 30 HE21 0.14 0.01 0.01 -0.04 6.97 7.08 2djsA1 GLN 30 HE22 0.07 -0.03 0.02 -0.04 7.69 7.71 2djsA1 PRO 31 HA 0.09 0.08 0.33 -0.51 4.44 4.43 2djsA1 PRO 31 HB2 0.08 -0.15 -0.20 -0.04 2.28 1.97 2djsA1 PRO 31 HB3 0.11 0.07 -0.17 -0.04 2.02 1.99 2djsA1 PRO 31 HG2 0.14 0.01 -0.09 -0.04 2.03 2.04 2djsA1 PRO 31 HG3 0.20 0.09 -0.15 -0.04 2.03 2.13 2djsA1 PRO 31 HD2 0.29 0.07 0.16 -0.04 3.68 4.16 2djsA1 PRO 31 HD3 0.30 0.25 0.13 -0.04 3.65 4.29 2djsA1 GLU 32 H 0.05 0.08 0.15 -0.55 8.60 8.33 2djsA1 GLU 32 HA 0.04 0.25 0.87 -0.75 4.29 4.70 2djsA1 GLU 32 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 2djsA1 GLU 32 HB3 0.03 0.05 0.02 -0.04 1.99 2.06 2djsA1 GLU 32 HG2 0.03 -0.09 0.09 -0.04 2.34 2.33 2djsA1 GLU 32 HG3 0.02 0.01 -0.17 -0.04 2.34 2.16 2djsA1 GLN 33 H 0.04 -0.04 -0.00 -0.55 8.47 7.92 2djsA1 GLN 33 HA 0.02 0.25 0.94 -0.75 4.36 4.81 2djsA1 GLN 33 HB2 0.02 -0.03 0.18 -0.04 2.15 2.28 2djsA1 GLN 33 HB3 0.01 0.04 0.22 -0.04 2.02 2.25 2djsA1 GLN 33 HG2 0.02 -0.03 -0.26 -0.04 2.40 2.09 2djsA1 GLN 33 HG3 0.02 0.03 0.01 -0.04 2.39 2.40 2djsA1 GLN 33 HE21 0.01 0.00 0.01 -0.04 6.97 6.96 2djsA1 GLN 33 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2djsA1 PRO 34 HA 0.01 0.04 0.30 -0.51 4.44 4.28 2djsA1 PRO 34 HB2 -0.01 0.06 -0.16 -0.04 2.28 2.13 2djsA1 PRO 34 HB3 0.02 0.03 -0.07 -0.04 2.02 1.97 2djsA1 PRO 34 HG2 0.01 0.06 -0.04 -0.04 2.03 2.02 2djsA1 PRO 34 HG3 0.03 0.10 -0.07 -0.04 2.03 2.04 2djsA1 PRO 34 HD2 0.02 0.32 -0.30 -0.04 3.68 3.68 2djsA1 PRO 34 HD3 0.04 0.04 -0.74 -0.04 3.65 2.94 2djsA1 ASN 35 H 0.00 0.01 -0.82 -0.55 8.53 7.18 2djsA1 ASN 35 HA -0.00 0.01 0.18 -0.75 4.76 4.19 2djsA1 ASN 35 HB2 -0.02 0.07 -0.43 -0.04 2.88 2.47 2djsA1 ASN 35 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.80 2djsA1 ASN 35 HD21 0.00 0.05 -0.21 -0.04 7.03 6.83 2djsA1 ASN 35 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.67 2djsA1 GLY 36 H -0.01 0.08 -0.42 -0.55 8.43 7.53 2djsA1 GLY 36 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 2djsA1 GLY 36 HA3 -0.02 0.15 0.77 -0.51 4.01 4.40 2djsA1 ILE 37 H -0.03 0.12 0.11 -0.55 8.25 7.90 2djsA1 ILE 37 HA -0.02 0.17 0.85 -0.75 4.18 4.42 2djsA1 ILE 37 HB -0.03 -0.06 0.14 -0.04 1.89 1.89 2djsA1 ILE 37 HG12 -0.01 0.06 -0.05 -0.04 1.49 1.45 2djsA1 ILE 37 HG13 -0.02 -0.11 -0.17 -0.04 1.21 0.88 2djsA1 ILE 37 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 2djsA1 ILE 37 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 2djsA1 ILE 38 H -0.04 0.17 0.08 -0.55 8.25 7.92 2djsA1 ILE 38 HA -0.15 0.17 0.54 -0.75 4.18 3.99 2djsA1 ILE 38 HB -0.08 -0.02 0.11 -0.04 1.89 1.86 2djsA1 ILE 38 HG12 -0.11 0.03 -0.12 -0.04 1.49 1.25 2djsA1 ILE 38 HG13 -0.04 -0.03 -0.06 -0.04 1.21 1.04 2djsA1 ILE 38 HG23 -0.61 0.05 -0.16 -0.04 0.93 0.17 2djsA1 ILE 38 HD13 0.10 0.00 -0.05 -0.04 0.88 0.90 2djsA1 LEU 39 H -0.14 0.27 0.43 -0.55 8.37 8.38 2djsA1 LEU 39 HA -0.06 0.02 0.39 -0.75 4.35 3.94 2djsA1 LEU 39 HB2 -0.13 -0.05 0.08 -0.04 1.64 1.50 2djsA1 LEU 39 HB3 -0.07 -0.01 0.00 -0.04 1.64 1.52 2djsA1 LEU 39 HG -0.10 0.01 0.18 -0.04 1.64 1.69 2djsA1 LEU 39 HD13 -0.13 0.01 -0.28 -0.04 0.93 0.49 2djsA1 LEU 39 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 2djsA1 ASP 40 H -0.17 0.23 0.12 -0.55 8.40 8.03 2djsA1 ASP 40 HA -0.01 0.20 0.68 -0.75 4.63 4.75 2djsA1 ASP 40 HB2 0.05 0.00 0.00 -0.04 2.71 2.73 2djsA1 ASP 40 HB3 0.02 0.07 -0.05 -0.04 2.70 2.70 2djsA1 TYR 41 H 0.26 0.55 0.29 -0.55 8.29 8.84 2djsA1 TYR 41 HA 0.08 0.19 1.06 -0.75 4.56 5.13 2djsA1 TYR 41 HB2 0.44 0.05 0.18 -0.04 3.06 3.68 2djsA1 TYR 41 HB3 0.33 0.05 0.03 -0.04 2.98 3.35 2djsA1 TYR 41 HD2 0.19 0.10 -0.14 -0.04 7.15 7.25 2djsA1 TYR 41 HE2 0.17 -0.01 -0.15 -0.04 6.85 6.81 2djsA1 GLU 42 H 0.06 0.26 0.19 -0.55 8.60 8.56 2djsA1 GLU 42 HA 0.13 0.05 0.72 -0.75 4.29 4.44 2djsA1 GLU 42 HB2 0.12 -0.02 -0.04 -0.04 2.09 2.11 2djsA1 GLU 42 HB3 0.09 0.00 -0.03 -0.04 1.99 2.01 2djsA1 GLU 42 HG2 0.17 0.06 -0.20 -0.04 2.34 2.34 2djsA1 GLU 42 HG3 0.13 -0.07 -0.11 -0.04 2.34 2.25 2djsA1 ILE 43 H 0.14 0.26 0.12 -0.55 8.25 8.22 2djsA1 ILE 43 HA 0.14 0.36 1.12 -0.75 4.18 5.04 2djsA1 ILE 43 HB 0.13 0.19 0.14 -0.04 1.89 2.31 2djsA1 ILE 43 HG12 -0.11 -0.08 -0.18 -0.04 1.49 1.07 2djsA1 ILE 43 HG13 -0.24 0.07 -0.14 -0.04 1.21 0.86 2djsA1 ILE 43 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.85 2djsA1 ILE 43 HD13 0.19 0.04 -0.28 -0.04 0.88 0.78 2djsA1 ARG 44 H 0.01 0.51 0.32 -0.55 8.46 8.75 2djsA1 ARG 44 HA -0.01 0.30 1.10 -0.75 4.34 4.98 2djsA1 ARG 44 HB2 0.06 -0.03 -0.15 -0.04 1.90 1.74 2djsA1 ARG 44 HB3 -0.42 -0.03 0.06 -0.04 1.80 1.36 2djsA1 ARG 44 HG2 -0.03 0.05 -0.37 -0.04 1.67 1.28 2djsA1 ARG 44 HG3 -0.03 0.03 -0.14 -0.04 1.67 1.48 2djsA1 ARG 44 HD2 -0.20 -0.01 -0.14 -0.04 3.22 2.83 2djsA1 ARG 44 HD3 0.01 -0.02 -0.15 -0.04 3.22 3.02 2djsA1 TYR 45 H -0.31 0.66 0.32 -0.55 8.29 8.41 2djsA1 TYR 45 HA -0.17 0.51 0.98 -0.75 4.56 5.13 2djsA1 TYR 45 HB2 -0.01 -0.03 -0.15 -0.04 3.06 2.82 2djsA1 TYR 45 HB3 -0.03 -0.05 -0.19 -0.04 2.98 2.67 2djsA1 TYR 45 HD2 -0.01 -0.04 -0.24 -0.04 7.15 6.82 2djsA1 TYR 45 HE2 -0.02 0.03 -0.18 -0.04 6.85 6.64 2djsA1 TYR 46 H -0.22 0.35 0.15 -0.55 8.29 8.02 2djsA1 TYR 46 HA 0.07 0.09 0.65 -0.75 4.56 4.61 2djsA1 TYR 46 HB2 0.04 0.10 -0.06 -0.04 3.06 3.10 2djsA1 TYR 46 HB3 -0.04 0.02 -0.23 -0.04 2.98 2.69 2djsA1 TYR 46 HD2 -0.02 0.06 -0.68 -0.04 7.15 6.47 2djsA1 TYR 46 HE2 -0.06 0.01 -0.18 -0.04 6.85 6.59 2djsA1 GLU 47 H 0.17 0.20 0.15 -0.55 8.60 8.57 2djsA1 GLU 47 HA -0.12 0.13 0.56 -0.75 4.29 4.10 2djsA1 GLU 47 HB2 -0.22 0.01 0.24 -0.04 2.09 2.08 2djsA1 GLU 47 HB3 -0.06 -0.08 0.11 -0.04 1.99 1.93 2djsA1 GLU 47 HG2 -0.13 0.04 0.07 -0.04 2.34 2.28 2djsA1 GLU 47 HG3 -0.03 0.03 0.10 -0.04 2.34 2.40 2djsA1 LYS 48 H -0.11 0.35 0.30 -0.55 8.42 8.40 2djsA1 LYS 48 HA 0.15 0.08 0.31 -0.75 4.32 4.10 2djsA1 LYS 48 HB2 -0.07 0.01 0.06 -0.04 1.87 1.83 2djsA1 LYS 48 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 2djsA1 LYS 48 HG2 0.01 0.03 -0.08 -0.04 1.46 1.38 2djsA1 LYS 48 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 2djsA1 LYS 48 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 2djsA1 LYS 48 HD3 -0.05 -0.06 -0.06 -0.04 1.68 1.47 2djsA1 LYS 48 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2djsA1 LYS 48 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2djsA1 GLU 49 H 0.06 -0.12 -0.62 -0.55 8.60 7.38 2djsA1 GLU 49 HA 0.05 0.11 0.59 -0.75 4.29 4.28 2djsA1 GLU 49 HB2 0.16 -0.07 0.04 -0.04 2.09 2.18 2djsA1 GLU 49 HB3 0.07 0.01 0.01 -0.04 1.99 2.04 2djsA1 GLU 49 HG2 0.02 0.04 -0.02 -0.04 2.34 2.35 2djsA1 GLU 49 HG3 0.02 -0.08 -0.02 -0.04 2.34 2.22 2djsA1 HIS 50 H 0.28 -0.03 -0.05 -0.55 8.41 8.06 2djsA1 HIS 50 HA -0.01 0.02 0.50 -0.75 4.63 4.38 2djsA1 HIS 50 HB2 0.09 -0.08 0.19 -0.04 3.26 3.42 2djsA1 HIS 50 HB3 0.00 0.09 0.19 -0.04 3.20 3.44 2djsA1 HIS 50 HD2 0.02 -0.11 -0.04 -0.04 6.97 6.79 2djsA1 HIS 50 HE1 0.03 0.00 0.03 -0.04 7.75 7.77 2djsA1 ASN 51 H -0.02 0.03 0.12 -0.55 8.53 8.12 2djsA1 ASN 51 HA -0.36 0.32 0.79 -0.75 4.76 4.75 2djsA1 ASN 51 HB2 0.06 -0.09 0.02 -0.04 2.88 2.82 2djsA1 ASN 51 HB3 -0.02 -0.09 0.13 -0.04 2.79 2.76 2djsA1 ASN 51 HD21 -0.02 -0.07 0.00 -0.04 7.03 6.91 2djsA1 ASN 51 HD22 -0.05 0.06 -0.02 -0.04 7.74 7.69 2djsA1 GLU 52 H -0.28 0.15 0.06 -0.55 8.60 7.99 2djsA1 GLU 52 HA -0.26 0.13 0.22 -0.75 4.29 3.63 2djsA1 GLU 52 HB2 -0.30 -0.08 0.09 -0.04 2.09 1.76 2djsA1 GLU 52 HB3 -0.21 0.06 -0.09 -0.04 1.99 1.70 2djsA1 GLU 52 HG2 -0.11 0.04 -0.04 -0.04 2.34 2.18 2djsA1 GLU 52 HG3 -0.10 0.05 -0.07 -0.04 2.34 2.17 2djsA1 PHE 53 H -0.10 0.03 -0.13 -0.55 8.34 7.58 2djsA1 PHE 53 HA -0.04 0.06 0.31 -0.75 4.62 4.19 2djsA1 PHE 53 HB2 -0.06 -0.09 0.02 -0.04 3.15 2.98 2djsA1 PHE 53 HB3 -0.04 0.05 -0.04 -0.04 3.06 3.00 2djsA1 PHE 53 HD2 -0.05 -0.02 0.02 -0.04 7.28 7.19 2djsA1 PHE 53 HE2 -0.04 0.01 0.00 -0.04 7.38 7.32 2djsA1 PHE 53 HZ -0.03 0.02 -0.00 -0.04 7.32 7.26 2djsA1 ASN 54 H 0.12 -0.01 -0.45 -0.55 8.53 7.65 2djsA1 ASN 54 HA 0.08 0.17 0.79 -0.75 4.76 5.05 2djsA1 ASN 54 HB2 0.11 -0.11 0.15 -0.04 2.88 2.98 2djsA1 ASN 54 HB3 0.20 -0.00 0.20 -0.04 2.79 3.15 2djsA1 ASN 54 HD21 0.09 -0.02 0.04 -0.04 7.03 7.10 2djsA1 ASN 54 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 2djsA1 SER 55 H 0.01 0.39 -0.07 -0.55 8.46 8.25 2djsA1 SER 55 HA 0.03 0.09 0.96 -0.75 4.49 4.81 2djsA1 SER 55 HB2 0.06 0.03 -0.07 -0.04 3.95 3.94 2djsA1 SER 55 HB3 0.05 0.02 -0.15 -0.04 3.93 3.81 2djsA1 SER 56 H -0.39 0.61 0.34 -0.55 8.46 8.48 2djsA1 SER 56 HA -0.17 0.15 1.01 -0.75 4.49 4.72 2djsA1 SER 56 HB2 -1.23 0.03 0.15 -0.04 3.95 2.86 2djsA1 SER 56 HB3 -0.38 0.02 -0.01 -0.04 3.93 3.51 2djsA1 MET 57 H -0.07 0.17 0.23 -0.55 8.47 8.25 2djsA1 MET 57 HA -0.00 0.35 1.18 -0.75 4.52 5.30 2djsA1 MET 57 HB2 0.02 -0.03 0.13 -0.04 2.15 2.22 2djsA1 MET 57 HB3 0.06 -0.03 0.01 -0.04 2.03 2.04 2djsA1 MET 57 HG2 0.03 0.05 -0.10 -0.04 2.63 2.58 2djsA1 MET 57 HG3 -0.03 0.01 -0.22 -0.04 2.56 2.28 2djsA1 MET 57 HE3 0.10 -0.00 -0.12 -0.04 2.10 2.03 2djsA1 ALA 58 H 0.14 0.78 0.35 -0.55 8.40 9.12 2djsA1 ALA 58 HA 0.11 0.06 0.75 -0.75 4.34 4.51 2djsA1 ALA 58 HB3 0.19 0.03 -0.02 -0.04 1.41 1.57 2djsA1 ARG 59 H 0.10 0.13 0.18 -0.55 8.46 8.32 2djsA1 ARG 59 HA 0.16 0.31 1.16 -0.75 4.34 5.22 2djsA1 ARG 59 HB2 0.11 0.02 -0.12 -0.04 1.90 1.87 2djsA1 ARG 59 HB3 0.11 -0.10 -0.08 -0.04 1.80 1.69 2djsA1 ARG 59 HG2 0.09 -0.05 0.05 -0.04 1.67 1.71 2djsA1 ARG 59 HG3 0.08 0.02 -0.18 -0.04 1.67 1.55 2djsA1 ARG 59 HD2 0.05 0.01 -0.14 -0.04 3.22 3.09 2djsA1 ARG 59 HD3 0.08 -0.01 -0.10 -0.04 3.22 3.15 2djsA1 SER 60 H 0.21 0.56 0.37 -0.55 8.46 9.07 2djsA1 SER 60 HA 0.11 0.14 0.77 -0.75 4.49 4.76 2djsA1 SER 60 HB2 0.15 0.06 -0.05 -0.04 3.95 4.08 2djsA1 SER 60 HB3 0.29 0.12 -0.01 -0.04 3.93 4.29 2djsA1 GLN 61 H 0.08 0.18 0.18 -0.55 8.47 8.36 2djsA1 GLN 61 HA 0.10 0.23 0.85 -0.75 4.36 4.78 2djsA1 GLN 61 HB2 0.04 -0.02 0.16 -0.04 2.15 2.29 2djsA1 GLN 61 HB3 0.04 0.04 0.27 -0.04 2.02 2.32 2djsA1 GLN 61 HG2 0.05 0.07 -0.01 -0.04 2.40 2.47 2djsA1 GLN 61 HG3 0.04 -0.04 0.01 -0.04 2.39 2.36 2djsA1 GLN 61 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 2djsA1 GLN 61 HE22 0.01 -0.02 0.02 -0.04 7.69 7.67 2djsA1 THR 62 H 0.16 0.15 -0.37 -0.55 8.28 7.67 2djsA1 THR 62 HA 0.05 0.19 0.55 -0.75 4.39 4.43 2djsA1 THR 62 HB -0.03 0.16 -0.00 -0.04 4.32 4.40 2djsA1 THR 62 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 2djsA1 ASN 63 H -0.34 0.18 0.13 -0.55 8.53 7.96 2djsA1 ASN 63 HA -1.34 0.16 0.55 -0.75 4.76 3.39 2djsA1 ASN 63 HB2 -0.56 -0.07 0.15 -0.04 2.88 2.35 2djsA1 ASN 63 HB3 -1.20 0.26 0.28 -0.04 2.79 2.09 2djsA1 ASN 63 HD21 -0.73 0.35 -0.28 -0.04 7.03 6.33 2djsA1 ASN 63 HD22 -0.09 -0.03 -0.27 -0.04 7.74 7.31 2djsA1 THR 64 H -0.47 0.02 -0.67 -0.55 8.28 6.61 2djsA1 THR 64 HA -0.67 0.23 0.97 -0.75 4.39 4.17 2djsA1 THR 64 HB -0.34 0.03 -0.02 -0.04 4.32 3.95 2djsA1 THR 64 HG23 -0.20 -0.04 0.01 -0.04 1.22 0.95 2djsA1 ALA 65 H 0.04 0.38 0.14 -0.55 8.40 8.43 2djsA1 ALA 65 HA 0.03 0.10 0.70 -0.75 4.34 4.42 2djsA1 ALA 65 HB3 0.26 0.02 -0.17 -0.04 1.41 1.48 2djsA1 ARG 66 H 0.01 0.20 0.15 -0.55 8.46 8.27 2djsA1 ARG 66 HA -0.05 0.28 1.17 -0.75 4.34 4.99 2djsA1 ARG 66 HB2 -0.04 -0.05 -0.10 -0.04 1.90 1.66 2djsA1 ARG 66 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 2djsA1 ARG 66 HG2 -0.09 0.07 -0.35 -0.04 1.67 1.26 2djsA1 ARG 66 HG3 -0.07 -0.11 -0.64 -0.04 1.67 0.81 2djsA1 ARG 66 HD2 -0.04 0.02 -0.20 -0.04 3.22 2.96 2djsA1 ARG 66 HD3 -0.06 -0.08 -0.23 -0.04 3.22 2.81 2djsA1 ILE 67 H -0.14 0.64 0.30 -0.55 8.25 8.51 2djsA1 ILE 67 HA -0.23 0.15 0.76 -0.75 4.18 4.11 2djsA1 ILE 67 HB -0.40 -0.06 0.02 -0.04 1.89 1.41 2djsA1 ILE 67 HG12 -0.16 0.01 -0.04 -0.04 1.49 1.26 2djsA1 ILE 67 HG13 -0.26 0.01 -0.12 -0.04 1.21 0.80 2djsA1 ILE 67 HG23 -1.30 0.03 -0.19 -0.04 0.93 -0.56 2djsA1 ILE 67 HD13 -0.11 0.03 -0.25 -0.04 0.88 0.51 2djsA1 ASP 68 H -0.16 0.25 0.17 -0.55 8.40 8.11 2djsA1 ASP 68 HA -0.12 0.15 1.04 -0.75 4.63 4.94 2djsA1 ASP 68 HB2 -0.05 -0.01 0.05 -0.04 2.71 2.66 2djsA1 ASP 68 HB3 -0.06 -0.02 -0.05 -0.04 2.70 2.53 2djsA1 GLY 69 H -0.09 0.52 0.33 -0.55 8.43 8.64 2djsA1 GLY 69 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.81 2djsA1 GLY 69 HA3 -0.02 0.17 0.89 -0.51 4.01 4.54 2djsA1 LEU 70 H -0.10 0.30 0.16 -0.55 8.37 8.18 2djsA1 LEU 70 HA -0.13 0.18 0.80 -0.75 4.35 4.45 2djsA1 LEU 70 HB2 -0.25 0.00 -0.33 -0.04 1.64 1.02 2djsA1 LEU 70 HB3 -0.91 -0.01 -0.05 -0.04 1.64 0.63 2djsA1 LEU 70 HG -0.35 -0.11 -0.69 -0.04 1.64 0.44 2djsA1 LEU 70 HD13 -0.43 -0.02 -0.31 -0.04 0.93 0.12 2djsA1 LEU 70 HD23 -0.72 0.02 -0.30 -0.04 0.89 -0.16 2djsA1 ARG 71 H 0.26 0.09 0.07 -0.55 8.46 8.33 2djsA1 ARG 71 HA 0.06 0.17 0.77 -0.75 4.34 4.59 2djsA1 ARG 71 HB2 0.16 -0.06 -0.01 -0.04 1.90 1.95 2djsA1 ARG 71 HB3 0.07 0.09 0.03 -0.04 1.80 1.96 2djsA1 ARG 71 HG2 0.11 -0.07 -0.10 -0.04 1.67 1.57 2djsA1 ARG 71 HG3 0.09 -0.01 -0.02 -0.04 1.67 1.69 2djsA1 ARG 71 HD2 0.05 0.06 -0.01 -0.04 3.22 3.29 2djsA1 ARG 71 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.13 2djsA1 PRO 72 HA 0.05 0.08 0.57 -0.51 4.44 4.63 2djsA1 PRO 72 HB2 0.03 -0.05 0.06 -0.04 2.28 2.28 2djsA1 PRO 72 HB3 0.02 -0.02 0.18 -0.04 2.02 2.16 2djsA1 PRO 72 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 2djsA1 PRO 72 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 2djsA1 PRO 72 HD2 0.04 0.04 0.23 -0.04 3.68 3.96 2djsA1 PRO 72 HD3 0.03 0.17 0.25 -0.04 3.65 4.06 2djsA1 GLY 73 H 0.06 0.21 -0.00 -0.55 8.43 8.15 2djsA1 GLY 73 HA2 0.04 0.08 0.16 -0.51 4.01 3.78 2djsA1 GLY 73 HA3 0.03 0.00 0.42 -0.51 4.01 3.95 2djsA1 MET 74 H 0.10 0.09 0.05 -0.55 8.47 8.16 2djsA1 MET 74 HA -0.05 0.12 0.77 -0.75 4.52 4.61 2djsA1 MET 74 HB2 0.01 0.10 -0.27 -0.04 2.15 1.95 2djsA1 MET 74 HB3 0.21 0.11 -0.08 -0.04 2.03 2.23 2djsA1 MET 74 HG2 -1.22 0.02 -0.24 -0.04 2.63 1.15 2djsA1 MET 74 HG3 -0.33 -0.07 0.06 -0.04 2.56 2.18 2djsA1 MET 74 HE3 -0.04 0.01 0.00 -0.04 2.10 2.04 2djsA1 VAL 75 H -0.15 0.14 0.12 -0.55 8.24 7.80 2djsA1 VAL 75 HA 0.01 0.12 0.49 -0.75 4.13 4.00 2djsA1 VAL 75 HB -0.10 -0.04 0.07 -0.04 2.12 2.00 2djsA1 VAL 75 HG13 -0.06 0.02 -0.24 -0.04 0.97 0.64 2djsA1 VAL 75 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.81 2djsA1 TYR 76 H 0.12 0.47 0.12 -0.55 8.29 8.44 2djsA1 TYR 76 HA -0.03 0.12 0.94 -0.75 4.56 4.84 2djsA1 TYR 76 HB2 0.03 0.11 0.09 -0.04 3.06 3.25 2djsA1 TYR 76 HB3 0.03 -0.02 -0.13 -0.04 2.98 2.82 2djsA1 TYR 76 HD2 0.05 0.07 -0.21 -0.04 7.15 7.02 2djsA1 TYR 76 HE2 0.02 0.07 -0.06 -0.04 6.85 6.84 2djsA1 VAL 77 H -0.19 0.41 0.19 -0.55 8.24 8.11 2djsA1 VAL 77 HA -0.18 0.23 0.80 -0.75 4.13 4.23 2djsA1 VAL 77 HB -1.13 -0.01 0.17 -0.04 2.12 1.11 2djsA1 VAL 77 HG13 -0.23 0.04 -0.05 -0.04 0.97 0.70 2djsA1 VAL 77 HG23 -0.10 -0.01 -0.01 -0.04 0.95 0.78 2djsA1 VAL 78 H 0.02 0.26 0.37 -0.55 8.24 8.33 2djsA1 VAL 78 HA -0.00 0.33 0.95 -0.75 4.13 4.65 2djsA1 VAL 78 HB 0.38 -0.03 0.01 -0.04 2.12 2.43 2djsA1 VAL 78 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.79 2djsA1 VAL 78 HG23 0.15 -0.03 -0.20 -0.04 0.95 0.83 2djsA1 GLN 79 H -0.07 0.28 0.26 -0.55 8.47 8.40 2djsA1 GLN 79 HA -0.06 0.16 0.72 -0.75 4.36 4.42 2djsA1 GLN 79 HB2 -0.65 0.00 0.01 -0.04 2.15 1.48 2djsA1 GLN 79 HB3 -0.31 -0.02 -0.03 -0.04 2.02 1.62 2djsA1 GLN 79 HG2 -0.18 0.11 -0.59 -0.04 2.40 1.70 2djsA1 GLN 79 HG3 -0.30 -0.05 -0.15 -0.04 2.39 1.85 2djsA1 GLN 79 HE21 -0.08 -0.14 -0.09 -0.04 6.97 6.62 2djsA1 GLN 79 HE22 -0.01 0.23 -0.15 -0.04 7.69 7.72 2djsA1 VAL 80 H -0.05 0.19 0.16 -0.55 8.24 7.99 2djsA1 VAL 80 HA -0.15 0.34 1.12 -0.75 4.13 4.69 2djsA1 VAL 80 HB -1.11 -0.04 -0.11 -0.04 2.12 0.82 2djsA1 VAL 80 HG13 -0.62 -0.01 -0.03 -0.04 0.97 0.27 2djsA1 VAL 80 HG23 -1.63 0.02 -0.05 -0.04 0.95 -0.75 2djsA1 ARG 81 H -0.06 0.66 0.33 -0.55 8.46 8.84 2djsA1 ARG 81 HA -0.14 0.31 0.95 -0.75 4.34 4.71 2djsA1 ARG 81 HB2 -0.43 0.23 -0.08 -0.04 1.90 1.58 2djsA1 ARG 81 HB3 -1.31 -0.06 -0.25 -0.04 1.80 0.14 2djsA1 ARG 81 HG2 -0.15 0.06 -0.12 -0.04 1.67 1.42 2djsA1 ARG 81 HG3 -0.10 -0.18 -0.18 -0.04 1.67 1.17 2djsA1 ARG 81 HD2 0.14 -0.10 -0.12 -0.04 3.22 3.10 2djsA1 ARG 81 HD3 -0.21 0.18 -0.09 -0.04 3.22 3.06 2djsA1 ALA 82 H -0.10 0.36 0.11 -0.55 8.40 8.23 2djsA1 ALA 82 HA -0.15 0.13 0.99 -0.75 4.34 4.56 2djsA1 ALA 82 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 2djsA1 ARG 83 H -0.28 0.36 0.27 -0.55 8.46 8.26 2djsA1 ARG 83 HA -0.28 0.23 1.10 -0.75 4.34 4.63 2djsA1 ARG 83 HB2 -0.34 -0.06 0.01 -0.04 1.90 1.47 2djsA1 ARG 83 HB3 -0.27 0.08 0.18 -0.04 1.80 1.74 2djsA1 ARG 83 HG2 -0.44 0.00 -0.22 -0.04 1.67 0.98 2djsA1 ARG 83 HG3 -1.11 0.02 -0.09 -0.04 1.67 0.45 2djsA1 ARG 83 HD2 -1.05 0.02 -0.10 -0.04 3.22 2.05 2djsA1 ARG 83 HD3 -0.46 -0.03 -0.08 -0.04 3.22 2.61 2djsA1 THR 84 H -0.23 0.77 0.35 -0.55 8.28 8.63 2djsA1 THR 84 HA -0.14 0.04 1.01 -0.75 4.39 4.55 2djsA1 THR 84 HB -0.08 -0.04 0.02 -0.04 4.32 4.18 2djsA1 THR 84 HG23 -0.10 0.05 -0.50 -0.04 1.22 0.63 2djsA1 VAL 85 H -0.08 0.30 0.24 -0.55 8.24 8.15 2djsA1 VAL 85 HA -0.07 0.05 0.35 -0.75 4.13 3.70 2djsA1 VAL 85 HB -0.04 0.03 0.11 -0.04 2.12 2.18 2djsA1 VAL 85 HG13 -0.04 -0.01 0.13 -0.04 0.97 1.01 2djsA1 VAL 85 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.84 2djsA1 ALA 86 H -0.06 -0.05 -0.56 -0.55 8.40 7.18 2djsA1 ALA 86 HA -0.03 0.05 0.52 -0.75 4.34 4.13 2djsA1 ALA 86 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2djsA1 GLY 87 H -0.08 0.12 0.06 -0.55 8.43 7.98 2djsA1 GLY 87 HA2 -0.02 0.04 0.33 -0.51 4.01 3.84 2djsA1 GLY 87 HA3 0.01 0.09 0.42 -0.51 4.01 4.02 2djsA1 TYR 88 H 0.20 0.11 0.17 -0.55 8.29 8.22 2djsA1 TYR 88 HA -0.09 0.03 0.76 -0.75 4.56 4.51 2djsA1 TYR 88 HB2 -0.07 -0.02 0.11 -0.04 3.06 3.03 2djsA1 TYR 88 HB3 -0.13 0.12 0.01 -0.04 2.98 2.93 2djsA1 TYR 88 HD2 -0.08 0.01 -0.01 -0.04 7.15 7.02 2djsA1 TYR 88 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 2djsA1 GLY 89 H -0.05 0.11 0.21 -0.55 8.43 8.15 2djsA1 GLY 89 HA2 -0.03 0.13 0.92 -0.51 4.01 4.52 2djsA1 GLY 89 HA3 -0.06 0.17 0.47 -0.51 4.01 4.08 2djsA1 LYS 90 H -0.04 0.23 0.11 -0.55 8.42 8.16 2djsA1 LYS 90 HA -0.08 0.04 0.41 -0.75 4.32 3.93 2djsA1 LYS 90 HB2 -0.00 -0.00 0.00 -0.04 1.87 1.82 2djsA1 LYS 90 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 2djsA1 LYS 90 HG2 0.00 0.02 0.01 -0.04 1.46 1.46 2djsA1 LYS 90 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 2djsA1 LYS 90 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2djsA1 LYS 90 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2djsA1 LYS 90 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2djsA1 LYS 90 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 2djsA1 PHE 91 H 0.10 0.08 0.13 -0.55 8.34 8.09 2djsA1 PHE 91 HA -0.03 0.17 0.59 -0.75 4.62 4.59 2djsA1 PHE 91 HB2 -0.01 -0.04 0.07 -0.04 3.15 3.13 2djsA1 PHE 91 HB3 -0.03 0.11 -0.05 -0.04 3.06 3.05 2djsA1 PHE 91 HD2 -0.04 -0.01 -0.31 -0.04 7.28 6.88 2djsA1 PHE 91 HE2 -0.03 0.02 -0.22 -0.04 7.38 7.11 2djsA1 PHE 91 HZ -0.01 -0.03 -0.23 -0.04 7.32 7.01 2djsA1 SER 92 H 0.17 0.36 0.27 -0.55 8.46 8.70 2djsA1 SER 92 HA 0.04 0.25 0.48 -0.75 4.49 4.51 2djsA1 SER 92 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.84 2djsA1 SER 92 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.98 2djsA1 GLY 93 H 0.02 0.25 -0.02 -0.55 8.43 8.13 2djsA1 GLY 93 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 2djsA1 GLY 93 HA3 0.00 0.07 0.37 -0.51 4.01 3.95 2djsA1 LYS 94 H -0.01 0.05 0.19 -0.55 8.42 8.09 2djsA1 LYS 94 HA -0.07 0.11 0.47 -0.75 4.32 4.08 2djsA1 LYS 94 HB2 -0.03 -0.05 0.17 -0.04 1.87 1.91 2djsA1 LYS 94 HB3 -0.06 -0.01 -0.05 -0.04 1.79 1.63 2djsA1 LYS 94 HG2 -0.06 0.03 0.00 -0.04 1.46 1.39 2djsA1 LYS 94 HG3 -0.03 0.05 0.03 -0.04 1.46 1.48 2djsA1 LYS 94 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.64 2djsA1 LYS 94 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2djsA1 LYS 94 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 2djsA1 LYS 94 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 2djsA1 MET 95 H -0.13 0.34 0.30 -0.55 8.47 8.43 2djsA1 MET 95 HA -0.23 0.13 0.84 -0.75 4.52 4.51 2djsA1 MET 95 HB2 -0.09 0.10 -0.13 -0.04 2.15 1.99 2djsA1 MET 95 HB3 -0.54 -0.02 -0.02 -0.04 2.03 1.41 2djsA1 MET 95 HG2 -0.28 -0.00 -0.03 -0.04 2.63 2.27 2djsA1 MET 95 HG3 -0.67 -0.14 0.08 -0.04 2.56 1.79 2djsA1 MET 95 HE3 0.04 -0.02 0.09 -0.04 2.10 2.18 2djsA1 CYS 96 H -0.47 0.20 0.13 -0.55 8.50 7.81 2djsA1 CYS 96 HA -0.29 0.21 0.95 -0.75 4.58 4.70 2djsA1 CYS 96 HB2 -0.17 0.00 0.12 -0.04 2.97 2.88 2djsA1 CYS 96 HB3 -0.13 -0.05 -0.08 -0.04 2.97 2.68 2djsA1 PHE 97 H -0.08 0.55 0.23 -0.55 8.34 8.49 2djsA1 PHE 97 HA 0.02 0.16 1.01 -0.75 4.62 5.05 2djsA1 PHE 97 HB2 0.02 0.01 0.12 -0.04 3.15 3.26 2djsA1 PHE 97 HB3 0.02 0.05 0.02 -0.04 3.06 3.11 2djsA1 PHE 97 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 2djsA1 PHE 97 HE2 0.00 0.05 -0.10 -0.04 7.38 7.29 2djsA1 PHE 97 HZ 0.01 0.04 -0.16 -0.04 7.32 7.17 2djsA1 GLN 98 H 0.13 0.17 0.15 -0.55 8.47 8.38 2djsA1 GLN 98 HA 0.16 0.35 0.94 -0.75 4.36 5.05 2djsA1 GLN 98 HB2 0.05 -0.05 -0.19 -0.04 2.15 1.92 2djsA1 GLN 98 HB3 0.04 -0.08 -0.12 -0.04 2.02 1.82 2djsA1 GLN 98 HG2 0.05 -0.03 0.00 -0.04 2.40 2.38 2djsA1 GLN 98 HG3 0.06 0.08 -0.26 -0.04 2.39 2.23 2djsA1 GLN 98 HE21 0.02 -0.09 -0.07 -0.04 6.97 6.80 2djsA1 GLN 98 HE22 0.04 0.47 -0.07 -0.04 7.69 8.09 2djsA1 THR 99 H 0.14 0.19 0.21 -0.55 8.28 8.28 2djsA1 THR 99 HA 0.05 0.20 0.63 -0.75 4.39 4.51 2djsA1 THR 99 HB 0.03 0.03 0.32 -0.04 4.32 4.66 2djsA1 THR 99 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.09 2djsA1 LEU 100 H 0.02 0.29 -0.02 -0.55 8.37 8.12 2djsA1 LEU 100 HA 0.02 0.11 0.43 -0.75 4.35 4.16 2djsA1 LEU 100 HB2 0.01 -0.11 -0.06 -0.04 1.64 1.44 2djsA1 LEU 100 HB3 0.01 0.03 -0.09 -0.04 1.64 1.55 2djsA1 LEU 100 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2djsA1 LEU 100 HD13 0.01 -0.05 -0.13 -0.04 0.93 0.73 2djsA1 LEU 100 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 2djsA1 THR 101 H 0.02 0.20 0.18 -0.55 8.28 8.13 2djsA1 THR 101 HA 0.02 0.18 0.89 -0.75 4.39 4.72 2djsA1 THR 101 HB 0.01 -0.03 0.02 -0.04 4.32 4.29 2djsA1 THR 101 HG23 0.02 0.05 -0.05 -0.04 1.22 1.21 2djsA1 ASP 102 H 0.01 0.25 0.03 -0.55 8.40 8.14 2djsA1 ASP 102 HA 0.01 0.19 0.71 -0.75 4.63 4.78 2djsA1 ASP 102 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2djsA1 ASP 102 HB3 0.01 0.04 0.14 -0.04 2.70 2.84 2djsA1 SER 103 H 0.01 0.06 -0.58 -0.55 8.46 7.41 2djsA1 SER 103 HA 0.01 0.24 0.89 -0.75 4.49 4.88 2djsA1 SER 103 HB2 0.01 -0.07 -0.03 -0.04 3.95 3.82 2djsA1 SER 103 HB3 0.01 0.06 -0.08 -0.04 3.93 3.88 2djsA1 GLY 104 H 0.01 -0.02 -0.02 -0.55 8.43 7.85 2djsA1 GLY 104 HA2 0.01 0.06 0.28 -0.51 4.01 3.84 2djsA1 GLY 104 HA3 0.01 0.23 0.90 -0.51 4.01 4.64 2djsA1 PRO 105 HA 0.01 0.02 0.44 -0.51 4.44 4.40 2djsA1 PRO 105 HB2 0.01 0.07 -0.10 -0.04 2.28 2.21 2djsA1 PRO 105 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2djsA1 PRO 105 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 2djsA1 PRO 105 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2djsA1 PRO 105 HD2 0.01 0.15 0.18 -0.04 3.68 3.98 2djsA1 PRO 105 HD3 0.01 -0.01 0.20 -0.04 3.65 3.81 2djsA1 SER 106 H 0.00 0.15 0.23 -0.55 8.46 8.29 2djsA1 SER 106 HA 0.00 0.08 0.37 -0.75 4.49 4.18 2djsA1 SER 106 HB2 0.00 -0.07 0.19 -0.04 3.95 4.03 2djsA1 SER 106 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2djsA1 SER 107 H 0.00 0.12 0.00 -0.55 8.46 8.05 2djsA1 SER 107 HA 0.00 0.21 0.76 -0.75 4.49 4.71 2djsA1 SER 107 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.88 2djsA1 SER 107 HB3 0.00 -0.03 0.00 -0.04 3.93 3.86 2djsA1 GLY 108 H 0.01 0.15 0.02 -0.55 8.43 8.07 2djsA1 GLY 108 HA2 0.01 0.10 0.22 -0.51 4.01 3.83 2djsA1 GLY 108 HA3 0.01 0.11 0.19 -0.51 4.01 3.80