============================================================================= 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 9.697 -2.509 9.130 -99.200 -91.000 TRP 28 1.040 6.285 -3.333 -0.236 -99.200 -91.000 TRP6 28 1.020 5.490 -1.145 -0.614 -99.200 -91.000 TYR 41 0.840 6.616 -5.552 -5.094 -99.200 -91.000 TYR 45 0.840 -4.128 6.031 -1.013 -99.200 -91.000 TYR 46 0.840 -9.620 1.218 3.891 -99.200 -91.000 HIS 50 0.900 -14.321 7.859 3.348 -99.200 -91.000 PHE 53 1.000 -18.821 0.688 -2.570 -99.200 -91.000 TYR 76 0.840 -5.772 9.487 5.109 -99.200 -91.000 TYR 88 0.840 -3.526 -7.753 -9.337 -99.200 -91.000 PHE 91 1.000 -4.540 -5.394 -0.794 -99.200 -91.000 PHE 97 1.000 1.613 2.668 7.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djsA12 GLY 1 HA2 0.01 -0.10 0.17 -0.51 4.01 3.59 2djsA12 GLY 1 HA3 0.01 0.03 0.14 -0.51 4.01 3.68 2djsA12 SER 2 H 0.01 0.09 0.06 -0.55 8.46 8.07 2djsA12 SER 2 HA 0.02 0.04 0.32 -0.75 4.49 4.11 2djsA12 SER 2 HB2 0.02 0.00 0.13 -0.04 3.95 4.07 2djsA12 SER 2 HB3 0.03 -0.07 0.10 -0.04 3.93 3.95 2djsA12 SER 3 H 0.02 0.02 -0.18 -0.55 8.46 7.77 2djsA12 SER 3 HA 0.01 0.09 0.67 -0.75 4.49 4.51 2djsA12 SER 3 HB2 0.02 -0.01 0.03 -0.04 3.95 3.94 2djsA12 SER 3 HB3 0.01 0.03 -0.06 -0.04 3.93 3.86 2djsA12 GLY 4 H 0.01 0.07 0.11 -0.55 8.43 8.06 2djsA12 GLY 4 HA2 0.01 0.09 0.54 -0.51 4.01 4.14 2djsA12 GLY 4 HA3 0.01 0.10 0.23 -0.51 4.01 3.84 2djsA12 SER 5 H 0.00 0.10 0.15 -0.55 8.46 8.16 2djsA12 SER 5 HA 0.00 0.05 0.62 -0.75 4.49 4.41 2djsA12 SER 5 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 2djsA12 SER 5 HB3 0.00 0.14 0.06 -0.04 3.93 4.09 2djsA12 SER 6 H 0.00 0.13 0.23 -0.55 8.46 8.27 2djsA12 SER 6 HA -0.00 0.00 0.31 -0.75 4.49 4.04 2djsA12 SER 6 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 2djsA12 SER 6 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 2djsA12 GLY 7 H -0.00 0.11 0.12 -0.55 8.43 8.11 2djsA12 GLY 7 HA2 -0.01 0.07 0.41 -0.51 4.01 3.97 2djsA12 GLY 7 HA3 -0.01 0.17 0.21 -0.51 4.01 3.87 2djsA12 PRO 8 HA -0.01 0.04 0.28 -0.51 4.44 4.24 2djsA12 PRO 8 HB2 -0.02 0.04 -0.08 -0.04 2.28 2.19 2djsA12 PRO 8 HB3 -0.04 0.16 -0.01 -0.04 2.02 2.09 2djsA12 PRO 8 HG2 -0.04 0.13 0.03 -0.04 2.03 2.11 2djsA12 PRO 8 HG3 -0.08 -0.07 -0.06 -0.04 2.03 1.77 2djsA12 PRO 8 HD2 -0.03 0.14 -0.21 -0.04 3.68 3.53 2djsA12 PRO 8 HD3 -0.05 0.07 -0.01 -0.04 3.65 3.62 2djsA12 SER 9 H 0.01 0.25 0.20 -0.55 8.46 8.38 2djsA12 SER 9 HA 0.02 0.03 0.38 -0.75 4.49 4.16 2djsA12 SER 9 HB2 0.03 0.15 0.09 -0.04 3.95 4.17 2djsA12 SER 9 HB3 0.04 -0.18 -0.37 -0.04 3.93 3.39 2djsA12 THR 10 H 0.04 0.10 0.15 -0.55 8.28 8.02 2djsA12 THR 10 HA 0.07 0.16 0.86 -0.75 4.39 4.73 2djsA12 THR 10 HB 0.01 0.00 -0.04 -0.04 4.32 4.25 2djsA12 THR 10 HG23 0.04 0.04 -0.24 -0.04 1.22 1.01 2djsA12 VAL 11 H 0.07 0.13 0.04 -0.55 8.24 7.94 2djsA12 VAL 11 HA 0.12 0.09 0.41 -0.75 4.13 4.01 2djsA12 VAL 11 HB 0.04 -0.07 0.02 -0.04 2.12 2.08 2djsA12 VAL 11 HG13 0.20 -0.06 -0.06 -0.04 0.97 1.02 2djsA12 VAL 11 HG23 0.25 0.06 -0.04 -0.04 0.95 1.18 2djsA12 PRO 12 HA 0.05 0.08 0.46 -0.51 4.44 4.52 2djsA12 PRO 12 HB2 0.07 0.03 0.02 -0.04 2.28 2.35 2djsA12 PRO 12 HB3 0.06 0.02 0.12 -0.04 2.02 2.17 2djsA12 PRO 12 HG2 0.11 -0.03 0.17 -0.04 2.03 2.24 2djsA12 PRO 12 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 2djsA12 PRO 12 HD2 0.13 0.15 0.20 -0.04 3.68 4.11 2djsA12 PRO 12 HD3 0.09 0.16 0.19 -0.04 3.65 4.06 2djsA12 ILE 13 H 0.12 0.19 0.10 -0.55 8.25 8.10 2djsA12 ILE 13 HA 0.04 0.18 0.83 -0.75 4.18 4.47 2djsA12 ILE 13 HB 0.04 0.01 -0.11 -0.04 1.89 1.79 2djsA12 ILE 13 HG12 -0.25 0.24 0.05 -0.04 1.49 1.49 2djsA12 ILE 13 HG13 -0.05 -0.07 0.22 -0.04 1.21 1.27 2djsA12 ILE 13 HG23 0.18 -0.01 -0.08 -0.04 0.93 0.99 2djsA12 ILE 13 HD13 -0.05 -0.01 0.04 -0.04 0.88 0.82 2djsA12 MET 14 H -0.00 0.17 0.18 -0.55 8.47 8.27 2djsA12 MET 14 HA 0.23 0.24 1.02 -0.75 4.52 5.26 2djsA12 MET 14 HB2 0.17 0.02 0.08 -0.04 2.15 2.37 2djsA12 MET 14 HB3 0.29 -0.01 -0.02 -0.04 2.03 2.24 2djsA12 MET 14 HG2 0.10 -0.01 -0.24 -0.04 2.63 2.43 2djsA12 MET 14 HG3 0.10 0.04 -0.10 -0.04 2.56 2.55 2djsA12 MET 14 HE3 -0.19 -0.01 -0.26 -0.04 2.10 1.59 2djsA12 HIS 15 H 0.27 0.75 0.39 -0.55 8.41 9.27 2djsA12 HIS 15 HA 0.13 0.11 0.88 -0.75 4.63 4.99 2djsA12 HIS 15 HB2 0.06 0.01 -0.02 -0.04 3.26 3.26 2djsA12 HIS 15 HB3 0.05 0.05 -0.03 -0.04 3.20 3.22 2djsA12 HIS 15 HD2 0.09 0.04 -0.32 -0.04 6.97 6.73 2djsA12 HIS 15 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 2djsA12 GLN 16 H 0.16 0.16 0.17 -0.55 8.47 8.41 2djsA12 GLN 16 HA -0.03 0.07 0.95 -0.75 4.36 4.59 2djsA12 GLN 16 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 2djsA12 GLN 16 HB3 0.13 -0.02 0.14 -0.04 2.02 2.23 2djsA12 GLN 16 HG2 0.05 -0.03 -0.31 -0.04 2.40 2.07 2djsA12 GLN 16 HG3 -0.01 0.07 0.02 -0.04 2.39 2.43 2djsA12 GLN 16 HE21 -0.01 0.38 -0.15 -0.04 6.97 7.15 2djsA12 GLN 16 HE22 0.03 -0.03 -0.08 -0.04 7.69 7.58 2djsA12 VAL 17 H -0.03 0.37 0.22 -0.55 8.24 8.25 2djsA12 VAL 17 HA 0.00 0.20 0.88 -0.75 4.13 4.45 2djsA12 VAL 17 HB -0.05 -0.04 -0.05 -0.04 2.12 1.94 2djsA12 VAL 17 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 2djsA12 VAL 17 HG23 -0.05 0.01 -0.25 -0.04 0.95 0.63 2djsA12 SER 18 H -0.04 0.31 0.28 -0.55 8.46 8.47 2djsA12 SER 18 HA -0.01 0.18 0.54 -0.75 4.49 4.45 2djsA12 SER 18 HB2 -0.02 0.14 -0.22 -0.04 3.95 3.80 2djsA12 SER 18 HB3 -0.03 -0.07 -0.09 -0.04 3.93 3.71 2djsA12 ALA 19 H -0.01 0.30 0.18 -0.55 8.40 8.32 2djsA12 ALA 19 HA -0.03 -0.12 0.41 -0.75 4.34 3.84 2djsA12 ALA 19 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 2djsA12 THR 20 H -0.02 0.33 -0.07 -0.55 8.28 7.97 2djsA12 THR 20 HA -0.01 0.27 0.94 -0.75 4.39 4.84 2djsA12 THR 20 HB -0.01 0.00 0.15 -0.04 4.32 4.42 2djsA12 THR 20 HG23 -0.02 0.04 -0.21 -0.04 1.22 0.98 2djsA12 MET 21 H -0.00 0.18 0.18 -0.55 8.47 8.28 2djsA12 MET 21 HA 0.01 0.12 0.60 -0.75 4.52 4.50 2djsA12 MET 21 HB2 0.00 -0.04 0.18 -0.04 2.15 2.25 2djsA12 MET 21 HB3 0.01 0.07 0.04 -0.04 2.03 2.11 2djsA12 MET 21 HG2 0.01 0.13 0.06 -0.04 2.63 2.79 2djsA12 MET 21 HG3 0.01 -0.02 0.06 -0.04 2.56 2.56 2djsA12 MET 21 HE3 0.01 -0.02 0.07 -0.04 2.10 2.13 2djsA12 ARG 22 H -0.01 -0.00 -0.13 -0.55 8.46 7.76 2djsA12 ARG 22 HA -0.01 0.34 0.65 -0.75 4.34 4.57 2djsA12 ARG 22 HB2 -0.02 -0.10 0.16 -0.04 1.90 1.91 2djsA12 ARG 22 HB3 -0.01 0.32 0.26 -0.04 1.80 2.34 2djsA12 ARG 22 HG2 0.00 0.06 0.00 -0.04 1.67 1.69 2djsA12 ARG 22 HG3 0.01 0.04 -0.45 -0.04 1.67 1.23 2djsA12 ARG 22 HD2 -0.01 -0.13 0.03 -0.04 3.22 3.08 2djsA12 ARG 22 HD3 -0.00 0.05 0.01 -0.04 3.22 3.23 2djsA12 SER 23 H -0.03 0.34 -0.32 -0.55 8.46 7.90 2djsA12 SER 23 HA -0.11 0.31 0.67 -0.75 4.49 4.60 2djsA12 SER 23 HB2 -0.05 -0.14 -0.12 -0.04 3.95 3.60 2djsA12 SER 23 HB3 -0.08 0.15 0.03 -0.04 3.93 3.99 2djsA12 ILE 24 H -0.12 0.66 0.25 -0.55 8.25 8.49 2djsA12 ILE 24 HA -0.06 0.02 0.85 -0.75 4.18 4.23 2djsA12 ILE 24 HB -0.14 -0.04 0.01 -0.04 1.89 1.68 2djsA12 ILE 24 HG12 0.01 0.16 -0.15 -0.04 1.49 1.47 2djsA12 ILE 24 HG13 -0.08 -0.14 -0.75 -0.04 1.21 0.21 2djsA12 ILE 24 HG23 -0.10 0.01 -0.14 -0.04 0.93 0.67 2djsA12 ILE 24 HD13 0.12 -0.01 -0.32 -0.04 0.88 0.63 2djsA12 THR 25 H -0.07 0.61 0.37 -0.55 8.28 8.64 2djsA12 THR 25 HA -0.08 0.12 1.01 -0.75 4.39 4.68 2djsA12 THR 25 HB -0.05 -0.23 0.16 -0.04 4.32 4.16 2djsA12 THR 25 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.07 2djsA12 LEU 26 H -0.07 0.40 0.27 -0.55 8.37 8.42 2djsA12 LEU 26 HA -0.12 0.09 1.09 -0.75 4.35 4.66 2djsA12 LEU 26 HB2 0.08 0.05 -0.02 -0.04 1.64 1.72 2djsA12 LEU 26 HB3 -0.24 0.01 0.06 -0.04 1.64 1.42 2djsA12 LEU 26 HG -0.31 -0.11 -0.35 -0.04 1.64 0.83 2djsA12 LEU 26 HD13 -0.32 0.02 -0.11 -0.04 0.93 0.47 2djsA12 LEU 26 HD23 -1.67 0.01 -0.15 -0.04 0.89 -0.96 2djsA12 SER 27 H 0.14 0.48 0.38 -0.55 8.46 8.91 2djsA12 SER 27 HA -0.41 0.13 0.74 -0.75 4.49 4.20 2djsA12 SER 27 HB2 -0.25 0.03 0.11 -0.04 3.95 3.79 2djsA12 SER 27 HB3 -0.12 -0.05 -0.29 -0.04 3.93 3.43 2djsA12 TRP 28 H -0.73 0.58 0.32 -0.55 7.97 7.59 2djsA12 TRP 28 HA 0.06 0.11 0.80 -0.75 4.62 4.84 2djsA12 TRP 28 HB2 0.02 0.08 0.08 -0.04 3.23 3.36 2djsA12 TRP 28 HB3 0.03 -0.04 -0.06 -0.04 3.23 3.12 2djsA12 TRP 28 HD1 -0.14 0.17 -0.14 -0.04 7.22 7.07 2djsA12 TRP 28 HE1 -0.74 0.01 -0.08 -0.04 10.20 9.35 2djsA12 TRP 28 HE3 -0.04 -0.07 -0.45 -0.04 7.59 6.98 2djsA12 TRP 28 HZ2 -0.03 0.12 -0.12 -0.04 7.44 7.36 2djsA12 TRP 28 HZ3 -0.08 -0.01 -0.24 -0.04 7.13 6.75 2djsA12 TRP 28 HH2 -0.02 -0.01 -0.27 -0.04 7.19 6.85 2djsA12 PRO 29 HA -0.04 0.04 0.45 -0.51 4.44 4.38 2djsA12 PRO 29 HB2 0.06 0.09 -0.01 -0.04 2.28 2.38 2djsA12 PRO 29 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 2djsA12 PRO 29 HG2 0.15 -0.01 0.04 -0.04 2.03 2.17 2djsA12 PRO 29 HG3 0.12 0.02 0.07 -0.04 2.03 2.20 2djsA12 PRO 29 HD2 0.29 0.22 0.31 -0.04 3.68 4.47 2djsA12 PRO 29 HD3 0.21 0.11 0.16 -0.04 3.65 4.08 2djsA12 GLN 30 H 0.01 0.08 0.16 -0.55 8.47 8.17 2djsA12 GLN 30 HA 0.13 0.20 0.73 -0.75 4.36 4.67 2djsA12 GLN 30 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 2djsA12 GLN 30 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 2djsA12 GLN 30 HG2 0.11 0.22 -0.06 -0.04 2.40 2.64 2djsA12 GLN 30 HG3 0.20 -0.01 0.05 -0.04 2.39 2.58 2djsA12 GLN 30 HE21 0.06 0.17 -0.02 -0.04 6.97 7.14 2djsA12 GLN 30 HE22 0.04 -0.06 0.00 -0.04 7.69 7.63 2djsA12 PRO 31 HA 0.08 0.07 0.34 -0.51 4.44 4.41 2djsA12 PRO 31 HB2 0.08 -0.17 -0.20 -0.04 2.28 1.94 2djsA12 PRO 31 HB3 0.10 0.12 -0.27 -0.04 2.02 1.93 2djsA12 PRO 31 HG2 0.13 -0.02 -0.03 -0.04 2.03 2.07 2djsA12 PRO 31 HG3 0.18 0.20 -0.10 -0.04 2.03 2.27 2djsA12 PRO 31 HD2 0.25 0.06 0.18 -0.04 3.68 4.13 2djsA12 PRO 31 HD3 0.25 0.24 0.11 -0.04 3.65 4.21 2djsA12 GLU 32 H 0.05 0.11 0.15 -0.55 8.60 8.36 2djsA12 GLU 32 HA 0.04 0.24 0.82 -0.75 4.29 4.63 2djsA12 GLU 32 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 2djsA12 GLU 32 HB3 0.02 0.01 0.10 -0.04 1.99 2.07 2djsA12 GLU 32 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2djsA12 GLU 32 HG3 0.03 0.05 -0.01 -0.04 2.34 2.36 2djsA12 GLN 33 H 0.04 -0.01 -0.03 -0.55 8.47 7.93 2djsA12 GLN 33 HA 0.02 0.24 0.93 -0.75 4.36 4.79 2djsA12 GLN 33 HB2 0.02 -0.01 0.17 -0.04 2.15 2.30 2djsA12 GLN 33 HB3 0.02 0.03 0.23 -0.04 2.02 2.25 2djsA12 GLN 33 HG2 0.02 0.09 -0.05 -0.04 2.40 2.42 2djsA12 GLN 33 HG3 0.02 -0.06 -0.14 -0.04 2.39 2.17 2djsA12 GLN 33 HE21 0.01 0.01 0.01 -0.04 6.97 6.97 2djsA12 GLN 33 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2djsA12 PRO 34 HA 0.02 0.07 0.41 -0.51 4.44 4.43 2djsA12 PRO 34 HB2 0.00 0.29 0.11 -0.04 2.28 2.64 2djsA12 PRO 34 HB3 0.05 0.05 0.04 -0.04 2.02 2.12 2djsA12 PRO 34 HG2 0.02 -0.07 -0.09 -0.04 2.03 1.85 2djsA12 PRO 34 HG3 0.04 0.13 -0.07 -0.04 2.03 2.09 2djsA12 PRO 34 HD2 0.02 0.32 -0.48 -0.04 3.68 3.51 2djsA12 PRO 34 HD3 0.04 0.05 -0.78 -0.04 3.65 2.93 2djsA12 ASN 35 H 0.01 0.02 -0.84 -0.55 8.53 7.17 2djsA12 ASN 35 HA -0.00 0.01 0.20 -0.75 4.76 4.22 2djsA12 ASN 35 HB2 -0.01 0.10 -0.30 -0.04 2.88 2.62 2djsA12 ASN 35 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 2djsA12 ASN 35 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.96 2djsA12 ASN 35 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 2djsA12 GLY 36 H -0.00 0.02 -0.63 -0.55 8.43 7.26 2djsA12 GLY 36 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.69 2djsA12 GLY 36 HA3 -0.02 0.17 0.68 -0.51 4.01 4.33 2djsA12 ILE 37 H -0.02 0.11 0.09 -0.55 8.25 7.88 2djsA12 ILE 37 HA -0.01 0.05 0.45 -0.75 4.18 3.92 2djsA12 ILE 37 HB -0.02 -0.04 0.16 -0.04 1.89 1.94 2djsA12 ILE 37 HG12 -0.00 0.05 0.02 -0.04 1.49 1.51 2djsA12 ILE 37 HG13 -0.01 -0.09 0.05 -0.04 1.21 1.12 2djsA12 ILE 37 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 2djsA12 ILE 37 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 2djsA12 ILE 38 H -0.02 0.13 0.21 -0.55 8.25 8.03 2djsA12 ILE 38 HA -0.14 0.09 0.46 -0.75 4.18 3.84 2djsA12 ILE 38 HB -0.07 -0.04 0.14 -0.04 1.89 1.88 2djsA12 ILE 38 HG12 -0.09 0.03 -0.02 -0.04 1.49 1.38 2djsA12 ILE 38 HG13 -0.00 0.03 0.13 -0.04 1.21 1.32 2djsA12 ILE 38 HG23 -0.80 0.01 -0.08 -0.04 0.93 0.02 2djsA12 ILE 38 HD13 0.14 0.01 0.01 -0.04 0.88 1.00 2djsA12 LEU 39 H -0.14 0.25 0.43 -0.55 8.37 8.37 2djsA12 LEU 39 HA -0.06 0.02 0.42 -0.75 4.35 3.98 2djsA12 LEU 39 HB2 -0.12 -0.01 0.10 -0.04 1.64 1.57 2djsA12 LEU 39 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.51 2djsA12 LEU 39 HG -0.09 0.07 0.16 -0.04 1.64 1.74 2djsA12 LEU 39 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.58 2djsA12 LEU 39 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 2djsA12 ASP 40 H -0.20 0.28 0.12 -0.55 8.40 8.05 2djsA12 ASP 40 HA -0.01 0.19 0.53 -0.75 4.63 4.59 2djsA12 ASP 40 HB2 0.01 -0.09 -0.15 -0.04 2.71 2.43 2djsA12 ASP 40 HB3 0.09 0.03 -0.02 -0.04 2.70 2.77 2djsA12 TYR 41 H 0.31 0.72 0.35 -0.55 8.29 9.12 2djsA12 TYR 41 HA 0.12 0.19 1.15 -0.75 4.56 5.27 2djsA12 TYR 41 HB2 0.48 0.05 0.15 -0.04 3.06 3.69 2djsA12 TYR 41 HB3 0.26 0.05 0.07 -0.04 2.98 3.32 2djsA12 TYR 41 HD2 0.22 0.09 -0.13 -0.04 7.15 7.28 2djsA12 TYR 41 HE2 0.14 0.01 -0.16 -0.04 6.85 6.79 2djsA12 GLU 42 H 0.16 0.28 0.21 -0.55 8.60 8.70 2djsA12 GLU 42 HA 0.17 0.17 0.76 -0.75 4.29 4.63 2djsA12 GLU 42 HB2 0.21 -0.01 -0.02 -0.04 2.09 2.23 2djsA12 GLU 42 HB3 0.14 -0.02 -0.02 -0.04 1.99 2.06 2djsA12 GLU 42 HG2 0.08 0.01 -0.14 -0.04 2.34 2.25 2djsA12 GLU 42 HG3 0.16 -0.02 -0.15 -0.04 2.34 2.28 2djsA12 ILE 43 H 0.15 0.37 0.26 -0.55 8.25 8.47 2djsA12 ILE 43 HA 0.04 0.36 1.10 -0.75 4.18 4.93 2djsA12 ILE 43 HB 0.11 0.01 0.16 -0.04 1.89 2.13 2djsA12 ILE 43 HG12 0.00 -0.07 -0.14 -0.04 1.49 1.24 2djsA12 ILE 43 HG13 -0.28 0.11 -0.12 -0.04 1.21 0.88 2djsA12 ILE 43 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 2djsA12 ILE 43 HD13 0.29 0.01 -0.34 -0.04 0.88 0.81 2djsA12 ARG 44 H -0.02 0.31 0.12 -0.55 8.46 8.32 2djsA12 ARG 44 HA 0.04 0.36 1.05 -0.75 4.34 5.03 2djsA12 ARG 44 HB2 0.01 -0.03 -0.12 -0.04 1.90 1.73 2djsA12 ARG 44 HB3 -0.49 -0.05 0.05 -0.04 1.80 1.27 2djsA12 ARG 44 HG2 -0.08 0.01 -0.40 -0.04 1.67 1.16 2djsA12 ARG 44 HG3 -0.03 0.04 -0.22 -0.04 1.67 1.42 2djsA12 ARG 44 HD2 -0.29 -0.03 -0.11 -0.04 3.22 2.75 2djsA12 ARG 44 HD3 0.05 -0.04 -0.12 -0.04 3.22 3.07 2djsA12 TYR 45 H -0.14 0.67 0.31 -0.55 8.29 8.58 2djsA12 TYR 45 HA -0.21 0.49 0.95 -0.75 4.56 5.04 2djsA12 TYR 45 HB2 -0.02 -0.03 -0.21 -0.04 3.06 2.76 2djsA12 TYR 45 HB3 -0.05 -0.03 -0.22 -0.04 2.98 2.63 2djsA12 TYR 45 HD2 -0.05 -0.01 -0.20 -0.04 7.15 6.85 2djsA12 TYR 45 HE2 -0.06 0.02 -0.18 -0.04 6.85 6.58 2djsA12 TYR 46 H -0.27 0.43 0.09 -0.55 8.29 7.99 2djsA12 TYR 46 HA 0.01 0.11 0.63 -0.75 4.56 4.55 2djsA12 TYR 46 HB2 0.04 0.04 -0.22 -0.04 3.06 2.88 2djsA12 TYR 46 HB3 -0.05 -0.01 -0.31 -0.04 2.98 2.57 2djsA12 TYR 46 HD2 -0.01 0.10 -0.62 -0.04 7.15 6.57 2djsA12 TYR 46 HE2 -0.04 0.02 -0.12 -0.04 6.85 6.68 2djsA12 GLU 47 H 0.16 0.18 0.10 -0.55 8.60 8.49 2djsA12 GLU 47 HA -0.17 0.13 0.49 -0.75 4.29 3.98 2djsA12 GLU 47 HB2 -0.45 0.03 0.20 -0.04 2.09 1.83 2djsA12 GLU 47 HB3 -0.14 -0.12 0.08 -0.04 1.99 1.78 2djsA12 GLU 47 HG2 -0.24 0.05 0.07 -0.04 2.34 2.17 2djsA12 GLU 47 HG3 0.04 0.05 0.08 -0.04 2.34 2.46 2djsA12 LYS 48 H -0.16 0.43 0.35 -0.55 8.42 8.48 2djsA12 LYS 48 HA 0.12 0.08 0.36 -0.75 4.32 4.13 2djsA12 LYS 48 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.83 2djsA12 LYS 48 HB3 -0.06 -0.04 0.09 -0.04 1.79 1.73 2djsA12 LYS 48 HG2 -0.00 0.02 -0.09 -0.04 1.46 1.34 2djsA12 LYS 48 HG3 0.02 0.03 0.08 -0.04 1.46 1.54 2djsA12 LYS 48 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 2djsA12 LYS 48 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 2djsA12 LYS 48 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2djsA12 LYS 48 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 2djsA12 GLU 49 H 0.03 -0.11 -0.60 -0.55 8.60 7.38 2djsA12 GLU 49 HA 0.05 0.12 0.59 -0.75 4.29 4.29 2djsA12 GLU 49 HB2 0.16 -0.07 0.02 -0.04 2.09 2.17 2djsA12 GLU 49 HB3 0.09 0.01 0.01 -0.04 1.99 2.06 2djsA12 GLU 49 HG2 0.02 0.04 0.00 -0.04 2.34 2.35 2djsA12 GLU 49 HG3 0.00 -0.07 -0.05 -0.04 2.34 2.18 2djsA12 HIS 50 H 0.24 0.09 -0.13 -0.55 8.41 8.06 2djsA12 HIS 50 HA -0.05 0.07 0.58 -0.75 4.63 4.47 2djsA12 HIS 50 HB2 0.07 -0.03 0.06 -0.04 3.26 3.33 2djsA12 HIS 50 HB3 -0.03 -0.02 0.11 -0.04 3.20 3.21 2djsA12 HIS 50 HD2 0.01 -0.13 -0.17 -0.04 6.97 6.64 2djsA12 HIS 50 HE1 0.03 0.02 0.03 -0.04 7.75 7.78 2djsA12 ASN 51 H -0.09 0.07 0.13 -0.55 8.53 8.10 2djsA12 ASN 51 HA -0.61 0.32 0.84 -0.75 4.76 4.56 2djsA12 ASN 51 HB2 -0.10 -0.06 0.06 -0.04 2.88 2.74 2djsA12 ASN 51 HB3 -0.14 -0.05 0.08 -0.04 2.79 2.65 2djsA12 ASN 51 HD21 -0.09 -0.06 0.00 -0.04 7.03 6.84 2djsA12 ASN 51 HD22 -0.06 0.05 -0.05 -0.04 7.74 7.63 2djsA12 GLU 52 H -0.45 0.22 0.06 -0.55 8.60 7.88 2djsA12 GLU 52 HA -0.10 0.07 0.16 -0.75 4.29 3.67 2djsA12 GLU 52 HB2 -0.01 0.05 -0.05 -0.04 2.09 2.05 2djsA12 GLU 52 HB3 0.02 0.04 0.04 -0.04 1.99 2.06 2djsA12 GLU 52 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.34 2djsA12 GLU 52 HG3 -0.08 -0.15 0.07 -0.04 2.34 2.13 2djsA12 PHE 53 H 0.03 -0.08 -0.83 -0.55 8.34 6.91 2djsA12 PHE 53 HA -0.05 0.05 0.32 -0.75 4.62 4.19 2djsA12 PHE 53 HB2 -0.08 -0.04 0.04 -0.04 3.15 3.02 2djsA12 PHE 53 HB3 -0.08 -0.05 0.06 -0.04 3.06 2.95 2djsA12 PHE 53 HD2 -0.04 0.01 -0.15 -0.04 7.28 7.05 2djsA12 PHE 53 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.29 2djsA12 PHE 53 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.24 2djsA12 ASN 54 H 0.14 0.22 -0.10 -0.55 8.53 8.24 2djsA12 ASN 54 HA 0.10 0.22 0.85 -0.75 4.76 5.17 2djsA12 ASN 54 HB2 0.16 -0.07 0.08 -0.04 2.88 3.00 2djsA12 ASN 54 HB3 0.22 -0.06 0.23 -0.04 2.79 3.14 2djsA12 ASN 54 HD21 0.19 -0.05 0.06 -0.04 7.03 7.19 2djsA12 ASN 54 HD22 0.11 0.00 0.03 -0.04 7.74 7.84 2djsA12 SER 55 H 0.01 0.45 -0.43 -0.55 8.46 7.94 2djsA12 SER 55 HA 0.04 0.11 0.81 -0.75 4.49 4.70 2djsA12 SER 55 HB2 0.15 -0.01 -0.24 -0.04 3.95 3.81 2djsA12 SER 55 HB3 0.15 -0.11 -0.21 -0.04 3.93 3.72 2djsA12 SER 56 H -0.38 0.62 0.30 -0.55 8.46 8.45 2djsA12 SER 56 HA -0.14 0.15 0.98 -0.75 4.49 4.73 2djsA12 SER 56 HB2 -1.29 0.02 0.16 -0.04 3.95 2.80 2djsA12 SER 56 HB3 -0.22 0.02 0.01 -0.04 3.93 3.70 2djsA12 MET 57 H -0.03 0.19 0.19 -0.55 8.47 8.27 2djsA12 MET 57 HA 0.07 0.37 1.06 -0.75 4.52 5.27 2djsA12 MET 57 HB2 0.02 -0.01 0.07 -0.04 2.15 2.20 2djsA12 MET 57 HB3 0.06 -0.04 -0.08 -0.04 2.03 1.93 2djsA12 MET 57 HG2 0.05 -0.01 -0.20 -0.04 2.63 2.43 2djsA12 MET 57 HG3 -0.01 0.03 -0.23 -0.04 2.56 2.32 2djsA12 MET 57 HE3 0.17 -0.01 -0.15 -0.04 2.10 2.07 2djsA12 ALA 58 H 0.15 0.57 0.33 -0.55 8.40 8.89 2djsA12 ALA 58 HA 0.10 0.12 0.92 -0.75 4.34 4.73 2djsA12 ALA 58 HB3 0.15 0.00 -0.03 -0.04 1.41 1.49 2djsA12 ARG 59 H 0.10 0.15 0.15 -0.55 8.46 8.31 2djsA12 ARG 59 HA 0.15 0.18 0.75 -0.75 4.34 4.66 2djsA12 ARG 59 HB2 0.09 -0.01 0.11 -0.04 1.90 2.04 2djsA12 ARG 59 HB3 0.10 0.02 -0.10 -0.04 1.80 1.78 2djsA12 ARG 59 HG2 0.12 0.02 -0.13 -0.04 1.67 1.64 2djsA12 ARG 59 HG3 0.12 -0.05 -0.15 -0.04 1.67 1.54 2djsA12 ARG 59 HD2 0.08 0.01 -0.07 -0.04 3.22 3.20 2djsA12 ARG 59 HD3 0.11 0.01 -0.09 -0.04 3.22 3.22 2djsA12 SER 60 H 0.21 0.52 0.31 -0.55 8.46 8.94 2djsA12 SER 60 HA 0.12 0.11 0.97 -0.75 4.49 4.95 2djsA12 SER 60 HB2 0.25 0.02 -0.14 -0.04 3.95 4.04 2djsA12 SER 60 HB3 0.34 0.14 0.14 -0.04 3.93 4.52 2djsA12 GLN 61 H 0.09 0.19 0.17 -0.55 8.47 8.37 2djsA12 GLN 61 HA 0.12 0.19 0.68 -0.75 4.36 4.59 2djsA12 GLN 61 HB2 0.05 -0.02 0.13 -0.04 2.15 2.26 2djsA12 GLN 61 HB3 0.05 0.06 0.25 -0.04 2.02 2.34 2djsA12 GLN 61 HG2 0.04 0.01 0.05 -0.04 2.40 2.46 2djsA12 GLN 61 HG3 0.06 0.02 -0.02 -0.04 2.39 2.40 2djsA12 GLN 61 HE21 0.04 0.00 -0.05 -0.04 6.97 6.93 2djsA12 GLN 61 HE22 0.04 0.03 -0.00 -0.04 7.69 7.72 2djsA12 THR 62 H 0.15 0.07 -0.65 -0.55 8.28 7.31 2djsA12 THR 62 HA 0.05 0.22 0.70 -0.75 4.39 4.61 2djsA12 THR 62 HB -0.03 0.10 -0.03 -0.04 4.32 4.32 2djsA12 THR 62 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.13 2djsA12 ASN 63 H -0.31 0.17 0.10 -0.55 8.53 7.93 2djsA12 ASN 63 HA -1.09 0.17 0.54 -0.75 4.76 3.63 2djsA12 ASN 63 HB2 -0.48 -0.08 0.14 -0.04 2.88 2.41 2djsA12 ASN 63 HB3 -0.95 0.27 0.31 -0.04 2.79 2.39 2djsA12 ASN 63 HD21 -0.41 0.45 -0.24 -0.04 7.03 6.79 2djsA12 ASN 63 HD22 -0.07 -0.04 -0.26 -0.04 7.74 7.33 2djsA12 THR 64 H -0.47 0.12 -0.91 -0.55 8.28 6.47 2djsA12 THR 64 HA -0.93 0.17 0.78 -0.75 4.39 3.65 2djsA12 THR 64 HB -0.40 0.05 -0.10 -0.04 4.32 3.82 2djsA12 THR 64 HG23 -0.20 -0.02 -0.03 -0.04 1.22 0.93 2djsA12 ALA 65 H -0.03 0.36 0.09 -0.55 8.40 8.28 2djsA12 ALA 65 HA 0.03 0.09 0.73 -0.75 4.34 4.43 2djsA12 ALA 65 HB3 0.27 0.02 -0.16 -0.04 1.41 1.50 2djsA12 ARG 66 H -0.01 0.18 0.12 -0.55 8.46 8.20 2djsA12 ARG 66 HA -0.07 0.25 1.14 -0.75 4.34 4.91 2djsA12 ARG 66 HB2 -0.05 -0.03 -0.03 -0.04 1.90 1.74 2djsA12 ARG 66 HB3 -0.05 -0.01 0.07 -0.04 1.80 1.77 2djsA12 ARG 66 HG2 -0.08 0.05 -0.40 -0.04 1.67 1.21 2djsA12 ARG 66 HG3 -0.07 -0.07 -0.45 -0.04 1.67 1.04 2djsA12 ARG 66 HD2 -0.04 0.02 -0.14 -0.04 3.22 3.02 2djsA12 ARG 66 HD3 -0.05 -0.06 -0.22 -0.04 3.22 2.85 2djsA12 ILE 67 H -0.16 0.63 0.32 -0.55 8.25 8.49 2djsA12 ILE 67 HA -0.25 0.13 0.69 -0.75 4.18 3.99 2djsA12 ILE 67 HB -0.41 -0.08 0.06 -0.04 1.89 1.42 2djsA12 ILE 67 HG12 -0.24 0.03 0.01 -0.04 1.49 1.24 2djsA12 ILE 67 HG13 -0.43 -0.00 -0.09 -0.04 1.21 0.65 2djsA12 ILE 67 HG23 -1.34 0.03 -0.17 -0.04 0.93 -0.60 2djsA12 ILE 67 HD13 -0.36 0.02 -0.20 -0.04 0.88 0.30 2djsA12 ASP 68 H -0.13 0.26 0.21 -0.55 8.40 8.20 2djsA12 ASP 68 HA -0.10 0.15 1.10 -0.75 4.63 5.02 2djsA12 ASP 68 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.70 2djsA12 ASP 68 HB3 -0.05 -0.02 -0.09 -0.04 2.70 2.49 2djsA12 GLY 69 H -0.06 0.49 0.34 -0.55 8.43 8.66 2djsA12 GLY 69 HA2 -0.02 0.00 0.35 -0.51 4.01 3.84 2djsA12 GLY 69 HA3 -0.00 0.17 0.88 -0.51 4.01 4.54 2djsA12 LEU 70 H -0.08 0.29 0.12 -0.55 8.37 8.15 2djsA12 LEU 70 HA -0.13 0.21 0.83 -0.75 4.35 4.51 2djsA12 LEU 70 HB2 -0.19 0.01 -0.26 -0.04 1.64 1.15 2djsA12 LEU 70 HB3 -0.80 -0.02 -0.02 -0.04 1.64 0.76 2djsA12 LEU 70 HG -0.24 -0.10 -0.59 -0.04 1.64 0.66 2djsA12 LEU 70 HD13 -0.34 -0.02 -0.32 -0.04 0.93 0.22 2djsA12 LEU 70 HD23 -0.46 0.02 -0.31 -0.04 0.89 0.10 2djsA12 ARG 71 H 0.17 0.10 0.08 -0.55 8.46 8.26 2djsA12 ARG 71 HA 0.06 0.18 0.79 -0.75 4.34 4.61 2djsA12 ARG 71 HB2 0.19 -0.08 0.05 -0.04 1.90 2.03 2djsA12 ARG 71 HB3 0.09 0.14 -0.04 -0.04 1.80 1.95 2djsA12 ARG 71 HG2 0.06 0.04 -0.01 -0.04 1.67 1.72 2djsA12 ARG 71 HG3 0.09 -0.04 -0.07 -0.04 1.67 1.60 2djsA12 ARG 71 HD2 0.05 0.05 -0.01 -0.04 3.22 3.28 2djsA12 ARG 71 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.20 2djsA12 PRO 72 HA 0.05 0.21 0.59 -0.51 4.44 4.78 2djsA12 PRO 72 HB2 0.03 -0.05 0.10 -0.04 2.28 2.31 2djsA12 PRO 72 HB3 0.03 0.01 0.20 -0.04 2.02 2.21 2djsA12 PRO 72 HG2 0.03 0.02 0.15 -0.04 2.03 2.19 2djsA12 PRO 72 HG3 0.02 -0.00 0.12 -0.04 2.03 2.13 2djsA12 PRO 72 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 2djsA12 PRO 72 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 2djsA12 GLY 73 H 0.06 0.17 -0.04 -0.55 8.43 8.07 2djsA12 GLY 73 HA2 0.04 0.06 0.21 -0.51 4.01 3.81 2djsA12 GLY 73 HA3 0.03 0.06 0.44 -0.51 4.01 4.03 2djsA12 MET 74 H 0.10 0.08 0.05 -0.55 8.47 8.16 2djsA12 MET 74 HA -0.05 0.13 0.77 -0.75 4.52 4.61 2djsA12 MET 74 HB2 0.23 0.16 -0.12 -0.04 2.15 2.38 2djsA12 MET 74 HB3 -0.34 -0.03 -0.08 -0.04 2.03 1.53 2djsA12 MET 74 HG2 0.03 0.20 -0.55 -0.04 2.63 2.27 2djsA12 MET 74 HG3 0.04 -0.08 -0.11 -0.04 2.56 2.36 2djsA12 MET 74 HE3 -0.15 -0.02 0.04 -0.04 2.10 1.92 2djsA12 VAL 75 H -0.17 0.15 0.13 -0.55 8.24 7.80 2djsA12 VAL 75 HA 0.01 0.23 0.63 -0.75 4.13 4.23 2djsA12 VAL 75 HB -0.11 -0.04 0.09 -0.04 2.12 2.02 2djsA12 VAL 75 HG13 -0.06 0.02 -0.23 -0.04 0.97 0.66 2djsA12 VAL 75 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2djsA12 TYR 76 H 0.15 0.72 0.25 -0.55 8.29 8.87 2djsA12 TYR 76 HA 0.01 0.10 0.90 -0.75 4.56 4.81 2djsA12 TYR 76 HB2 0.07 0.06 0.04 -0.04 3.06 3.19 2djsA12 TYR 76 HB3 0.11 -0.02 -0.21 -0.04 2.98 2.82 2djsA12 TYR 76 HD2 0.07 0.06 -0.27 -0.04 7.15 6.96 2djsA12 TYR 76 HE2 0.01 0.08 -0.06 -0.04 6.85 6.84 2djsA12 VAL 77 H -0.09 0.33 0.13 -0.55 8.24 8.06 2djsA12 VAL 77 HA -0.11 0.26 0.72 -0.75 4.13 4.25 2djsA12 VAL 77 HB -0.64 -0.00 0.18 -0.04 2.12 1.61 2djsA12 VAL 77 HG13 -0.23 0.01 -0.13 -0.04 0.97 0.58 2djsA12 VAL 77 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 2djsA12 VAL 78 H 0.15 0.21 0.31 -0.55 8.24 8.36 2djsA12 VAL 78 HA 0.01 0.26 0.94 -0.75 4.13 4.59 2djsA12 VAL 78 HB 0.32 -0.06 0.05 -0.04 2.12 2.39 2djsA12 VAL 78 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 2djsA12 VAL 78 HG23 0.11 0.01 -0.16 -0.04 0.95 0.87 2djsA12 GLN 79 H -0.11 0.56 0.29 -0.55 8.47 8.66 2djsA12 GLN 79 HA -0.07 0.19 0.86 -0.75 4.36 4.58 2djsA12 GLN 79 HB2 -0.55 0.08 0.06 -0.04 2.15 1.70 2djsA12 GLN 79 HB3 -0.31 -0.07 0.04 -0.04 2.02 1.64 2djsA12 GLN 79 HG2 -0.08 0.08 -0.09 -0.04 2.40 2.27 2djsA12 GLN 79 HG3 -0.20 -0.00 -0.26 -0.04 2.39 1.89 2djsA12 GLN 79 HE21 -0.53 0.02 -0.07 -0.04 6.97 6.35 2djsA12 GLN 79 HE22 -0.16 -0.03 -0.04 -0.04 7.69 7.43 2djsA12 VAL 80 H 0.03 0.11 0.21 -0.55 8.24 8.04 2djsA12 VAL 80 HA -0.03 0.43 0.93 -0.75 4.13 4.70 2djsA12 VAL 80 HB -0.97 0.03 -0.20 -0.04 2.12 0.93 2djsA12 VAL 80 HG13 -0.62 -0.03 -0.05 -0.04 0.97 0.23 2djsA12 VAL 80 HG23 -1.07 0.04 -0.09 -0.04 0.95 -0.22 2djsA12 ARG 81 H 0.03 0.47 0.30 -0.55 8.46 8.70 2djsA12 ARG 81 HA -0.04 0.23 0.89 -0.75 4.34 4.67 2djsA12 ARG 81 HB2 -0.24 0.21 -0.21 -0.04 1.90 1.62 2djsA12 ARG 81 HB3 -0.65 -0.13 -0.44 -0.04 1.80 0.54 2djsA12 ARG 81 HG2 -0.20 -0.08 -0.09 -0.04 1.67 1.26 2djsA12 ARG 81 HG3 -0.02 -0.13 -0.25 -0.04 1.67 1.23 2djsA12 ARG 81 HD2 -0.08 0.03 -0.06 -0.04 3.22 3.06 2djsA12 ARG 81 HD3 -0.86 0.02 -0.11 -0.04 3.22 2.23 2djsA12 ALA 82 H -0.02 0.27 0.13 -0.55 8.40 8.23 2djsA12 ALA 82 HA -0.04 0.16 0.98 -0.75 4.34 4.69 2djsA12 ALA 82 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 2djsA12 ARG 83 H -0.24 0.42 0.33 -0.55 8.46 8.42 2djsA12 ARG 83 HA -0.23 0.25 1.12 -0.75 4.34 4.72 2djsA12 ARG 83 HB2 -0.20 -0.06 -0.06 -0.04 1.90 1.54 2djsA12 ARG 83 HB3 -0.23 0.03 0.11 -0.04 1.80 1.67 2djsA12 ARG 83 HG2 -0.50 0.11 -0.19 -0.04 1.67 1.04 2djsA12 ARG 83 HG3 -1.54 -0.03 -0.10 -0.04 1.67 -0.04 2djsA12 ARG 83 HD2 -0.82 0.01 -0.11 -0.04 3.22 2.27 2djsA12 ARG 83 HD3 -0.31 -0.04 -0.11 -0.04 3.22 2.72 2djsA12 THR 84 H -0.21 0.54 0.25 -0.55 8.28 8.31 2djsA12 THR 84 HA -0.14 0.11 0.89 -0.75 4.39 4.50 2djsA12 THR 84 HB -0.07 -0.06 0.01 -0.04 4.32 4.15 2djsA12 THR 84 HG23 -0.09 0.09 -0.40 -0.04 1.22 0.78 2djsA12 VAL 85 H -0.08 0.23 0.14 -0.55 8.24 7.98 2djsA12 VAL 85 HA -0.08 0.09 0.37 -0.75 4.13 3.76 2djsA12 VAL 85 HB -0.05 -0.00 0.16 -0.04 2.12 2.18 2djsA12 VAL 85 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2djsA12 VAL 85 HG23 -0.04 0.01 0.08 -0.04 0.95 0.96 2djsA12 ALA 86 H -0.07 -0.06 -0.56 -0.55 8.40 7.17 2djsA12 ALA 86 HA -0.04 0.11 0.59 -0.75 4.34 4.25 2djsA12 ALA 86 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 2djsA12 GLY 87 H -0.10 0.05 0.02 -0.55 8.43 7.86 2djsA12 GLY 87 HA2 -0.09 0.04 0.30 -0.51 4.01 3.75 2djsA12 GLY 87 HA3 -0.03 0.16 0.46 -0.51 4.01 4.09 2djsA12 TYR 88 H 0.09 0.12 0.16 -0.55 8.29 8.12 2djsA12 TYR 88 HA -0.08 0.02 0.71 -0.75 4.56 4.45 2djsA12 TYR 88 HB2 -0.07 -0.02 0.14 -0.04 3.06 3.06 2djsA12 TYR 88 HB3 -0.13 0.12 -0.04 -0.04 2.98 2.89 2djsA12 TYR 88 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.04 2djsA12 TYR 88 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.69 2djsA12 GLY 89 H 0.00 0.29 0.29 -0.55 8.43 8.47 2djsA12 GLY 89 HA2 -0.03 0.09 0.74 -0.51 4.01 4.31 2djsA12 GLY 89 HA3 -0.04 0.12 0.43 -0.51 4.01 4.02 2djsA12 LYS 90 H -0.04 0.13 0.11 -0.55 8.42 8.06 2djsA12 LYS 90 HA -0.15 0.06 0.41 -0.75 4.32 3.89 2djsA12 LYS 90 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2djsA12 LYS 90 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 2djsA12 LYS 90 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 2djsA12 LYS 90 HG3 0.01 0.13 -0.19 -0.04 1.46 1.37 2djsA12 LYS 90 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2djsA12 LYS 90 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2djsA12 LYS 90 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 2djsA12 LYS 90 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 2djsA12 PHE 91 H 0.05 0.05 0.13 -0.55 8.34 8.01 2djsA12 PHE 91 HA -0.03 0.21 0.51 -0.75 4.62 4.55 2djsA12 PHE 91 HB2 -0.00 -0.03 0.08 -0.04 3.15 3.16 2djsA12 PHE 91 HB3 -0.02 0.03 0.04 -0.04 3.06 3.06 2djsA12 PHE 91 HD2 -0.03 -0.04 -0.20 -0.04 7.28 6.97 2djsA12 PHE 91 HE2 -0.02 0.00 -0.20 -0.04 7.38 7.12 2djsA12 PHE 91 HZ -0.03 -0.01 -0.16 -0.04 7.32 7.07 2djsA12 SER 92 H 0.15 0.17 0.28 -0.55 8.46 8.51 2djsA12 SER 92 HA 0.05 0.20 0.51 -0.75 4.49 4.50 2djsA12 SER 92 HB2 0.03 0.03 -0.03 -0.04 3.95 3.94 2djsA12 SER 92 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 2djsA12 GLY 93 H 0.03 0.27 0.06 -0.55 8.43 8.25 2djsA12 GLY 93 HA2 0.02 -0.01 0.40 -0.51 4.01 3.90 2djsA12 GLY 93 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 2djsA12 LYS 94 H 0.00 0.10 0.24 -0.55 8.42 8.21 2djsA12 LYS 94 HA -0.05 0.01 0.32 -0.75 4.32 3.84 2djsA12 LYS 94 HB2 -0.02 -0.05 0.16 -0.04 1.87 1.91 2djsA12 LYS 94 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.68 2djsA12 LYS 94 HG2 -0.08 0.02 -0.01 -0.04 1.46 1.35 2djsA12 LYS 94 HG3 -0.01 0.04 0.07 -0.04 1.46 1.52 2djsA12 LYS 94 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2djsA12 LYS 94 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2djsA12 LYS 94 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 2djsA12 LYS 94 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.97 2djsA12 MET 95 H -0.08 0.23 0.24 -0.55 8.47 8.31 2djsA12 MET 95 HA -0.21 0.18 0.94 -0.75 4.52 4.67 2djsA12 MET 95 HB2 -0.10 0.13 0.05 -0.04 2.15 2.19 2djsA12 MET 95 HB3 -0.30 0.01 0.05 -0.04 2.03 1.75 2djsA12 MET 95 HG2 -1.44 -0.01 -0.07 -0.04 2.63 1.06 2djsA12 MET 95 HG3 -0.38 -0.01 0.15 -0.04 2.56 2.28 2djsA12 MET 95 HE3 -0.05 0.03 0.08 -0.04 2.10 2.12 2djsA12 CYS 96 H -0.53 0.22 0.13 -0.55 8.50 7.77 2djsA12 CYS 96 HA -0.27 0.15 0.85 -0.75 4.58 4.55 2djsA12 CYS 96 HB2 -0.13 -0.04 -0.09 -0.04 2.97 2.67 2djsA12 CYS 96 HB3 -0.16 0.05 -0.16 -0.04 2.97 2.67 2djsA12 PHE 97 H -0.01 0.42 0.13 -0.55 8.34 8.33 2djsA12 PHE 97 HA 0.01 0.18 1.00 -0.75 4.62 5.06 2djsA12 PHE 97 HB2 0.02 0.02 0.07 -0.04 3.15 3.22 2djsA12 PHE 97 HB3 0.02 0.05 0.02 -0.04 3.06 3.11 2djsA12 PHE 97 HD2 0.00 0.07 0.00 -0.04 7.28 7.31 2djsA12 PHE 97 HE2 -0.02 0.10 -0.09 -0.04 7.38 7.33 2djsA12 PHE 97 HZ -0.00 0.02 -0.11 -0.04 7.32 7.18 2djsA12 GLN 98 H 0.13 0.19 0.16 -0.55 8.47 8.41 2djsA12 GLN 98 HA 0.14 0.35 0.99 -0.75 4.36 5.09 2djsA12 GLN 98 HB2 0.03 -0.07 -0.13 -0.04 2.15 1.94 2djsA12 GLN 98 HB3 0.05 0.04 -0.01 -0.04 2.02 2.07 2djsA12 GLN 98 HG2 0.06 0.05 -0.04 -0.04 2.40 2.43 2djsA12 GLN 98 HG3 0.03 -0.13 -0.57 -0.04 2.39 1.68 2djsA12 GLN 98 HE21 -0.01 -0.07 -0.31 -0.04 6.97 6.54 2djsA12 GLN 98 HE22 0.00 0.04 -0.12 -0.04 7.69 7.57 2djsA12 THR 99 H 0.13 0.18 0.21 -0.55 8.28 8.26 2djsA12 THR 99 HA 0.06 0.18 0.59 -0.75 4.39 4.46 2djsA12 THR 99 HB 0.04 0.12 0.20 -0.04 4.32 4.64 2djsA12 THR 99 HG23 0.11 0.03 -0.07 -0.04 1.22 1.24 2djsA12 LEU 100 H 0.03 0.43 0.12 -0.55 8.37 8.39 2djsA12 LEU 100 HA 0.03 0.10 0.47 -0.75 4.35 4.19 2djsA12 LEU 100 HB2 0.01 -0.13 -0.06 -0.04 1.64 1.42 2djsA12 LEU 100 HB3 0.01 0.06 -0.09 -0.04 1.64 1.59 2djsA12 LEU 100 HG 0.01 0.08 -0.39 -0.04 1.64 1.31 2djsA12 LEU 100 HD13 0.00 -0.04 -0.00 -0.04 0.93 0.85 2djsA12 LEU 100 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 2djsA12 THR 101 H 0.02 0.20 0.13 -0.55 8.28 8.08 2djsA12 THR 101 HA 0.02 0.04 0.73 -0.75 4.39 4.43 2djsA12 THR 101 HB 0.02 0.16 0.07 -0.04 4.32 4.52 2djsA12 THR 101 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 2djsA12 ASP 102 H 0.02 0.18 0.15 -0.55 8.40 8.20 2djsA12 ASP 102 HA 0.01 0.04 0.36 -0.75 4.63 4.28 2djsA12 ASP 102 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 2djsA12 ASP 102 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 2djsA12 SER 103 H 0.01 0.08 -0.06 -0.55 8.46 7.94 2djsA12 SER 103 HA 0.01 0.23 0.82 -0.75 4.49 4.79 2djsA12 SER 103 HB2 0.01 -0.01 -0.12 -0.04 3.95 3.78 2djsA12 SER 103 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 2djsA12 GLY 104 H 0.01 0.08 -0.01 -0.55 8.43 7.96 2djsA12 GLY 104 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 2djsA12 GLY 104 HA3 0.01 0.15 0.66 -0.51 4.01 4.32 2djsA12 PRO 105 HA 0.00 0.05 0.47 -0.51 4.44 4.45 2djsA12 PRO 105 HB2 0.00 0.11 0.02 -0.04 2.28 2.37 2djsA12 PRO 105 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 2djsA12 PRO 105 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 2djsA12 PRO 105 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2djsA12 PRO 105 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 2djsA12 PRO 105 HD3 0.00 0.05 0.17 -0.04 3.65 3.83 2djsA12 SER 106 H 0.00 0.12 0.20 -0.55 8.46 8.23 2djsA12 SER 106 HA 0.00 0.22 0.85 -0.75 4.49 4.81 2djsA12 SER 106 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 2djsA12 SER 106 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2djsA12 SER 107 H 0.00 0.23 0.09 -0.55 8.46 8.23 2djsA12 SER 107 HA 0.00 0.13 0.94 -0.75 4.49 4.81 2djsA12 SER 107 HB2 0.00 -0.00 0.02 -0.04 3.95 3.92 2djsA12 SER 107 HB3 0.00 0.04 -0.10 -0.04 3.93 3.82 2djsA12 GLY 108 H 0.00 0.14 0.00 -0.55 8.43 8.03 2djsA12 GLY 108 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 2djsA12 GLY 108 HA3 0.00 0.08 0.16 -0.51 4.01 3.73