============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 11 1.040 1.654 -3.847 8.701 -99.200 -91.000 TRP6 11 1.020 -0.441 -3.964 7.623 -99.200 -91.000 TYR 13 0.840 4.240 5.928 8.220 -99.200 -91.000 PHE 14 1.000 0.050 2.050 3.904 -99.200 -91.000 HIS 15 0.900 -8.005 1.523 8.477 -99.200 -91.000 HIS 23 0.900 -13.866 -13.082 -1.772 -99.200 -91.000 HIS 24 0.900 -9.229 -13.198 4.097 -99.200 -91.000 TYR 28 0.840 -7.788 -4.302 -1.968 -99.200 -91.000 TRP 52 1.040 8.278 -0.562 4.548 -99.200 -91.000 TRP6 52 1.020 9.094 1.356 5.652 -99.200 -91.000 HIS 54 0.900 0.501 4.728 -1.284 -99.200 -91.000 HIS 59 0.900 2.148 8.845 1.805 -99.200 -91.000 HIS 68 0.900 11.050 4.476 9.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djrA14 GLY 1 HA2 0.01 0.02 0.15 -0.51 4.01 3.68 2djrA14 GLY 1 HA3 0.01 -0.03 0.19 -0.51 4.01 3.67 2djrA14 SER 2 H 0.02 0.15 0.03 -0.55 8.46 8.11 2djrA14 SER 2 HA 0.03 0.14 0.68 -0.75 4.49 4.58 2djrA14 SER 2 HB2 0.02 -0.00 0.14 -0.04 3.95 4.07 2djrA14 SER 2 HB3 0.02 0.07 0.18 -0.04 3.93 4.17 2djrA14 SER 3 H 0.03 0.31 -0.73 -0.55 8.46 7.52 2djrA14 SER 3 HA 0.04 0.05 0.32 -0.75 4.49 4.14 2djrA14 SER 3 HB2 0.04 0.02 0.06 -0.04 3.95 4.02 2djrA14 SER 3 HB3 0.06 -0.02 -0.06 -0.04 3.93 3.87 2djrA14 GLY 4 H 0.07 0.03 -0.25 -0.55 8.43 7.73 2djrA14 GLY 4 HA2 0.07 0.30 0.84 -0.51 4.01 4.71 2djrA14 GLY 4 HA3 0.11 -0.11 0.28 -0.51 4.01 3.78 2djrA14 SER 5 H 0.08 0.19 0.00 -0.55 8.46 8.18 2djrA14 SER 5 HA 0.04 0.28 0.84 -0.75 4.49 4.89 2djrA14 SER 5 HB2 0.03 -0.02 -0.10 -0.04 3.95 3.82 2djrA14 SER 5 HB3 0.03 0.07 0.06 -0.04 3.93 4.05 2djrA14 SER 6 H 0.07 0.11 -0.36 -0.55 8.46 7.74 2djrA14 SER 6 HA 0.08 0.01 0.28 -0.75 4.49 4.11 2djrA14 SER 6 HB2 0.04 0.00 -0.09 -0.04 3.95 3.86 2djrA14 SER 6 HB3 0.04 0.28 0.10 -0.04 3.93 4.32 2djrA14 GLY 7 H 0.14 -0.03 -0.16 -0.55 8.43 7.83 2djrA14 GLY 7 HA2 0.19 0.25 0.79 -0.51 4.01 4.73 2djrA14 GLY 7 HA3 0.17 0.19 0.32 -0.51 4.01 4.19 2djrA14 SER 8 H 0.20 0.20 -0.08 -0.55 8.46 8.23 2djrA14 SER 8 HA 0.41 0.13 0.63 -0.75 4.49 4.90 2djrA14 SER 8 HB2 0.37 0.05 0.18 -0.04 3.95 4.51 2djrA14 SER 8 HB3 0.27 -0.03 0.07 -0.04 3.93 4.20 2djrA14 GLU 9 H 0.34 0.26 -0.80 -0.55 8.60 7.85 2djrA14 GLU 9 HA 0.16 0.20 0.61 -0.75 4.29 4.51 2djrA14 GLU 9 HB2 0.45 0.02 0.06 -0.04 2.09 2.57 2djrA14 GLU 9 HB3 0.10 0.07 -0.07 -0.04 1.99 2.05 2djrA14 GLU 9 HG2 0.33 0.07 -0.01 -0.04 2.34 2.68 2djrA14 GLU 9 HG3 0.20 0.03 -0.02 -0.04 2.34 2.50 2djrA14 ALA 10 H -0.29 0.20 0.05 -0.55 8.40 7.82 2djrA14 ALA 10 HA -0.48 0.13 0.29 -0.75 4.34 3.52 2djrA14 ALA 10 HB3 -1.59 0.02 0.01 -0.04 1.41 -0.19 2djrA14 TRP 11 H 0.05 0.04 -0.90 -0.55 7.97 6.61 2djrA14 TRP 11 HA 0.10 -0.01 0.25 -0.75 4.62 4.20 2djrA14 TRP 11 HB2 0.00 0.23 -0.06 -0.04 3.23 3.36 2djrA14 TRP 11 HB3 0.01 0.08 -0.06 -0.04 3.23 3.22 2djrA14 TRP 11 HD1 0.02 -0.07 0.03 -0.04 7.22 7.16 2djrA14 TRP 11 HE1 0.00 0.00 -0.04 -0.04 10.20 10.13 2djrA14 TRP 11 HE3 0.07 0.14 -0.10 -0.04 7.59 7.66 2djrA14 TRP 11 HZ2 -0.03 0.03 -0.06 -0.04 7.44 7.33 2djrA14 TRP 11 HZ3 0.01 -0.09 -0.21 -0.04 7.13 6.80 2djrA14 TRP 11 HH2 -0.05 0.00 -0.13 -0.04 7.19 6.98 2djrA14 GLU 12 H 0.08 0.66 -0.29 -0.55 8.60 8.50 2djrA14 GLU 12 HA -0.04 0.05 0.38 -0.75 4.29 3.94 2djrA14 GLU 12 HB2 -0.53 0.03 0.02 -0.04 2.09 1.56 2djrA14 GLU 12 HB3 -0.34 -0.03 0.09 -0.04 1.99 1.67 2djrA14 GLU 12 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.32 2djrA14 GLU 12 HG3 0.01 0.17 0.19 -0.04 2.34 2.66 2djrA14 TYR 13 H 0.08 0.55 -0.66 -0.55 8.29 7.71 2djrA14 TYR 13 HA -0.22 0.18 0.82 -0.75 4.56 4.58 2djrA14 TYR 13 HB2 -0.40 0.07 0.08 -0.04 3.06 2.77 2djrA14 TYR 13 HB3 -0.53 -0.16 0.18 -0.04 2.98 2.43 2djrA14 TYR 13 HD2 -0.26 0.04 0.00 -0.04 7.15 6.89 2djrA14 TYR 13 HE2 -0.14 -0.01 -0.13 -0.04 6.85 6.54 2djrA14 PHE 14 H 0.17 0.81 -0.14 -0.55 8.34 8.63 2djrA14 PHE 14 HA 0.04 0.16 0.64 -0.75 4.62 4.70 2djrA14 PHE 14 HB2 -0.03 -0.03 -0.11 -0.04 3.15 2.94 2djrA14 PHE 14 HB3 -0.01 -0.12 -0.23 -0.04 3.06 2.66 2djrA14 PHE 14 HD2 -0.15 0.10 -0.36 -0.04 7.28 6.83 2djrA14 PHE 14 HE2 -0.23 -0.01 -0.05 -0.04 7.38 7.04 2djrA14 PHE 14 HZ 0.14 -0.02 -0.01 -0.04 7.32 7.40 2djrA14 HIS 15 H 0.14 0.42 0.14 -0.55 8.41 8.56 2djrA14 HIS 15 HA 0.21 0.11 0.82 -0.75 4.63 5.01 2djrA14 HIS 15 HB2 0.06 0.02 0.06 -0.04 3.26 3.37 2djrA14 HIS 15 HB3 0.08 0.03 -0.21 -0.04 3.20 3.05 2djrA14 HIS 15 HD2 0.03 0.05 -0.13 -0.04 6.97 6.87 2djrA14 HIS 15 HE1 0.04 -0.05 -0.15 -0.04 7.75 7.54 2djrA14 LEU 16 H 0.20 0.16 0.14 -0.55 8.37 8.32 2djrA14 LEU 16 HA 0.15 0.11 0.63 -0.75 4.35 4.48 2djrA14 LEU 16 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 2djrA14 LEU 16 HB3 0.05 0.00 0.06 -0.04 1.64 1.72 2djrA14 LEU 16 HG 0.07 -0.02 0.00 -0.04 1.64 1.65 2djrA14 LEU 16 HD13 -0.16 0.01 0.01 -0.04 0.93 0.74 2djrA14 LEU 16 HD23 0.22 -0.02 -0.10 -0.04 0.89 0.95 2djrA14 ALA 17 H 0.09 0.18 0.30 -0.55 8.40 8.42 2djrA14 ALA 17 HA 0.20 0.23 0.82 -0.75 4.34 4.84 2djrA14 ALA 17 HB3 0.09 0.02 0.07 -0.04 1.41 1.54 2djrA14 PRO 18 HA 0.02 0.03 0.45 -0.51 4.44 4.43 2djrA14 PRO 18 HB2 0.02 0.07 -0.11 -0.04 2.28 2.21 2djrA14 PRO 18 HB3 0.01 0.05 0.07 -0.04 2.02 2.12 2djrA14 PRO 18 HG2 0.03 -0.00 0.07 -0.04 2.03 2.09 2djrA14 PRO 18 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 2djrA14 PRO 18 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 2djrA14 PRO 18 HD3 0.07 0.21 0.21 -0.04 3.65 4.09 2djrA14 ALA 19 H 0.01 0.13 0.15 -0.55 8.40 8.14 2djrA14 ALA 19 HA 0.03 0.02 0.49 -0.75 4.34 4.12 2djrA14 ALA 19 HB3 0.02 0.05 -0.04 -0.04 1.41 1.40 2djrA14 ARG 20 H 0.03 0.15 0.21 -0.55 8.46 8.29 2djrA14 ARG 20 HA 0.02 0.24 0.81 -0.75 4.34 4.65 2djrA14 ARG 20 HB2 0.02 -0.05 0.07 -0.04 1.90 1.90 2djrA14 ARG 20 HB3 0.01 0.02 -0.02 -0.04 1.80 1.78 2djrA14 ARG 20 HG2 0.01 0.03 -0.25 -0.04 1.67 1.43 2djrA14 ARG 20 HG3 0.02 0.12 -0.21 -0.04 1.67 1.56 2djrA14 ARG 20 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 2djrA14 ARG 20 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 2djrA14 ALA 21 H 0.03 0.01 0.11 -0.55 8.40 8.00 2djrA14 ALA 21 HA 0.02 0.07 0.37 -0.75 4.34 4.05 2djrA14 ALA 21 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 2djrA14 GLY 22 H 0.07 0.06 -0.36 -0.55 8.43 7.65 2djrA14 GLY 22 HA2 0.05 0.12 0.22 -0.51 4.01 3.89 2djrA14 GLY 22 HA3 0.09 0.03 0.38 -0.51 4.01 4.00 2djrA14 HIS 23 H 0.30 0.05 0.01 -0.55 8.41 8.23 2djrA14 HIS 23 HA 0.08 0.00 0.35 -0.75 4.63 4.31 2djrA14 HIS 23 HB2 0.09 -0.08 0.09 -0.04 3.26 3.31 2djrA14 HIS 23 HB3 0.16 0.15 -0.00 -0.04 3.20 3.46 2djrA14 HIS 23 HD2 0.06 0.03 0.02 -0.04 6.97 7.04 2djrA14 HIS 23 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 2djrA14 HIS 24 H 0.19 0.01 0.17 -0.55 8.41 8.24 2djrA14 HIS 24 HA 0.03 0.08 0.39 -0.75 4.63 4.38 2djrA14 HIS 24 HB2 0.02 -0.01 0.14 -0.04 3.26 3.38 2djrA14 HIS 24 HB3 0.01 -0.07 0.17 -0.04 3.20 3.27 2djrA14 HIS 24 HD2 0.02 -0.08 -0.04 -0.04 6.97 6.82 2djrA14 HIS 24 HE1 0.06 -0.08 -0.11 -0.04 7.75 7.57 2djrA14 PRO 25 HA -0.09 0.07 0.41 -0.51 4.44 4.32 2djrA14 PRO 25 HB2 -0.09 -0.03 0.17 -0.04 2.28 2.29 2djrA14 PRO 25 HB3 -0.04 -0.12 0.24 -0.04 2.02 2.05 2djrA14 PRO 25 HG2 -0.10 0.05 -0.01 -0.04 2.03 1.94 2djrA14 PRO 25 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2djrA14 PRO 25 HD2 0.03 0.09 0.21 -0.04 3.68 3.96 2djrA14 PRO 25 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 2djrA14 ASN 26 H -0.07 0.20 0.16 -0.55 8.53 8.27 2djrA14 ASN 26 HA -0.00 -0.02 0.31 -0.75 4.76 4.29 2djrA14 ASN 26 HB2 -0.19 0.15 -0.40 -0.04 2.88 2.39 2djrA14 ASN 26 HB3 0.00 0.01 0.23 -0.04 2.79 2.99 2djrA14 ASN 26 HD21 -0.07 -0.10 -0.05 -0.04 7.03 6.77 2djrA14 ASN 26 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.64 2djrA14 GLN 27 H 0.01 -0.02 -0.10 -0.55 8.47 7.82 2djrA14 GLN 27 HA 0.04 0.23 0.85 -0.75 4.36 4.72 2djrA14 GLN 27 HB2 0.22 -0.05 -0.05 -0.04 2.15 2.23 2djrA14 GLN 27 HB3 0.13 0.20 -0.09 -0.04 2.02 2.22 2djrA14 GLN 27 HG2 0.07 -0.03 -0.01 -0.04 2.40 2.40 2djrA14 GLN 27 HG3 0.28 -0.11 0.02 -0.04 2.39 2.54 2djrA14 GLN 27 HE21 0.35 -0.03 -0.09 -0.04 6.97 7.16 2djrA14 GLN 27 HE22 0.08 -0.03 -0.05 -0.04 7.69 7.65 2djrA14 TYR 28 H 0.17 0.06 0.13 -0.55 8.29 8.11 2djrA14 TYR 28 HA -0.02 0.17 0.75 -0.75 4.56 4.71 2djrA14 TYR 28 HB2 -0.01 -0.00 -0.03 -0.04 3.06 2.98 2djrA14 TYR 28 HB3 -0.03 -0.01 -0.18 -0.04 2.98 2.73 2djrA14 TYR 28 HD2 -0.02 -0.08 -0.32 -0.04 7.15 6.69 2djrA14 TYR 28 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.75 2djrA14 ALA 29 H 0.02 0.27 -0.12 -0.55 8.40 8.02 2djrA14 ALA 29 HA 0.12 0.18 0.80 -0.75 4.34 4.68 2djrA14 ALA 29 HB3 -0.05 0.01 -0.08 -0.04 1.41 1.26 2djrA14 THR 30 H -0.16 0.77 0.16 -0.55 8.28 8.51 2djrA14 THR 30 HA -0.03 0.09 0.52 -0.75 4.39 4.21 2djrA14 THR 30 HB -1.39 0.07 0.14 -0.04 4.32 3.10 2djrA14 THR 30 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.97 2djrA14 CYS 31 H 0.07 0.64 0.25 -0.55 8.50 8.90 2djrA14 CYS 31 HA -0.66 0.30 0.73 -0.75 4.58 4.20 2djrA14 CYS 31 HB2 0.02 0.21 0.28 -0.04 2.97 3.44 2djrA14 CYS 31 HB3 -0.05 -0.53 0.33 -0.04 2.97 2.68 2djrA14 ARG 32 H -0.32 0.58 -0.14 -0.55 8.46 8.03 2djrA14 ARG 32 HA -0.00 0.15 0.45 -0.75 4.34 4.17 2djrA14 ARG 32 HB2 -0.10 0.01 -0.03 -0.04 1.90 1.74 2djrA14 ARG 32 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 2djrA14 ARG 32 HG2 0.11 -0.01 -0.13 -0.04 1.67 1.59 2djrA14 ARG 32 HG3 0.07 -0.04 -0.31 -0.04 1.67 1.35 2djrA14 ARG 32 HD2 -0.01 0.20 -0.10 -0.04 3.22 3.27 2djrA14 ARG 32 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2djrA14 LEU 33 H -0.24 0.00 -0.21 -0.55 8.37 7.37 2djrA14 LEU 33 HA -0.10 0.20 0.62 -0.75 4.35 4.31 2djrA14 LEU 33 HB2 -0.51 -0.12 0.15 -0.04 1.64 1.13 2djrA14 LEU 33 HB3 -0.63 0.03 -0.02 -0.04 1.64 0.99 2djrA14 LEU 33 HG -0.11 -0.01 0.03 -0.04 1.64 1.50 2djrA14 LEU 33 HD13 -0.97 -0.01 0.03 -0.04 0.93 -0.05 2djrA14 LEU 33 HD23 -0.07 0.02 -0.00 -0.04 0.89 0.80 2djrA14 CYS 34 H 0.05 -0.11 -0.00 -0.55 8.50 7.89 2djrA14 CYS 34 HA 0.09 0.27 0.84 -0.75 4.58 5.02 2djrA14 CYS 34 HB2 0.11 0.06 -0.02 -0.04 2.97 3.07 2djrA14 CYS 34 HB3 0.23 0.01 -0.02 -0.04 2.97 3.16 2djrA14 GLY 35 H 0.03 -0.19 0.10 -0.55 8.43 7.82 2djrA14 GLY 35 HA2 0.02 0.30 0.29 -0.51 4.01 4.10 2djrA14 GLY 35 HA3 0.03 0.22 0.88 -0.51 4.01 4.62 2djrA14 ARG 36 H 0.03 -0.09 0.22 -0.55 8.46 8.07 2djrA14 ARG 36 HA 0.01 0.23 0.94 -0.75 4.34 4.77 2djrA14 ARG 36 HB2 0.02 -0.09 0.08 -0.04 1.90 1.87 2djrA14 ARG 36 HB3 -0.02 0.10 -0.05 -0.04 1.80 1.79 2djrA14 ARG 36 HG2 0.02 0.07 -0.02 -0.04 1.67 1.70 2djrA14 ARG 36 HG3 0.06 -0.01 -0.17 -0.04 1.67 1.50 2djrA14 ARG 36 HD2 0.09 -0.02 -0.03 -0.04 3.22 3.22 2djrA14 ARG 36 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 2djrA14 GLN 37 H 0.00 0.17 0.15 -0.55 8.47 8.25 2djrA14 GLN 37 HA 0.05 0.29 0.61 -0.75 4.36 4.56 2djrA14 GLN 37 HB2 0.00 0.01 0.11 -0.04 2.15 2.24 2djrA14 GLN 37 HB3 0.15 -0.07 -0.11 -0.04 2.02 1.95 2djrA14 GLN 37 HG2 -0.01 0.01 -0.19 -0.04 2.40 2.17 2djrA14 GLN 37 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.36 2djrA14 GLN 37 HE21 -0.02 0.01 -0.12 -0.04 6.97 6.80 2djrA14 GLN 37 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.53 2djrA14 VAL 38 H 0.03 0.71 0.32 -0.55 8.24 8.74 2djrA14 VAL 38 HA -0.03 0.18 0.95 -0.75 4.13 4.47 2djrA14 VAL 38 HB -0.34 -0.05 0.13 -0.04 2.12 1.83 2djrA14 VAL 38 HG13 -0.21 0.00 -0.16 -0.04 0.97 0.56 2djrA14 VAL 38 HG23 -0.24 0.05 -0.18 -0.04 0.95 0.53 2djrA14 SER 39 H -0.12 0.19 0.05 -0.55 8.46 8.03 2djrA14 SER 39 HA -0.45 0.07 0.63 -0.75 4.49 3.98 2djrA14 SER 39 HB2 -0.62 0.03 0.04 -0.04 3.95 3.36 2djrA14 SER 39 HB3 -2.26 -0.01 0.07 -0.04 3.93 1.69 2djrA14 ARG 40 H -0.21 0.24 0.16 -0.55 8.46 8.09 2djrA14 ARG 40 HA -0.16 -0.04 0.35 -0.75 4.34 3.74 2djrA14 ARG 40 HB2 -0.07 0.05 0.18 -0.04 1.90 2.02 2djrA14 ARG 40 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 2djrA14 ARG 40 HG2 -0.07 -0.01 0.05 -0.04 1.67 1.59 2djrA14 ARG 40 HG3 0.02 0.09 0.02 -0.04 1.67 1.76 2djrA14 ARG 40 HD2 -0.17 -0.08 0.00 -0.04 3.22 2.92 2djrA14 ARG 40 HD3 -0.05 -0.01 -0.05 -0.04 3.22 3.07 2djrA14 GLY 41 H -0.12 0.13 -0.02 -0.55 8.43 7.87 2djrA14 GLY 41 HA2 -0.08 0.05 0.21 -0.51 4.01 3.68 2djrA14 GLY 41 HA3 -0.06 0.19 0.88 -0.51 4.01 4.51 2djrA14 PRO 42 HA -0.01 0.11 0.47 -0.51 4.44 4.50 2djrA14 PRO 42 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.29 2djrA14 PRO 42 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2djrA14 PRO 42 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 2djrA14 PRO 42 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 2djrA14 PRO 42 HD2 -0.03 0.14 0.21 -0.04 3.68 3.96 2djrA14 PRO 42 HD3 -0.03 0.14 0.16 -0.04 3.65 3.88 2djrA14 GLY 43 H -0.02 0.11 -0.12 -0.55 8.43 7.85 2djrA14 GLY 43 HA2 -0.00 0.24 0.66 -0.51 4.01 4.40 2djrA14 GLY 43 HA3 -0.01 0.00 0.29 -0.51 4.01 3.79 2djrA14 VAL 44 H -0.02 0.14 -0.31 -0.55 8.24 7.50 2djrA14 VAL 44 HA -0.02 0.02 0.35 -0.75 4.13 3.72 2djrA14 VAL 44 HB -0.04 0.22 -0.08 -0.04 2.12 2.17 2djrA14 VAL 44 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 2djrA14 VAL 44 HG23 -0.04 -0.05 0.04 -0.04 0.95 0.86 2djrA14 ASN 45 H -0.01 0.12 0.13 -0.55 8.53 8.22 2djrA14 ASN 45 HA 0.00 0.10 0.52 -0.75 4.76 4.63 2djrA14 ASN 45 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.88 2djrA14 ASN 45 HB3 -0.01 -0.03 0.06 -0.04 2.79 2.77 2djrA14 ASN 45 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.01 2djrA14 ASN 45 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 2djrA14 VAL 46 H 0.01 0.20 0.13 -0.55 8.24 8.03 2djrA14 VAL 46 HA 0.04 0.06 0.23 -0.75 4.13 3.70 2djrA14 VAL 46 HB 0.02 -0.07 0.09 -0.04 2.12 2.12 2djrA14 VAL 46 HG13 0.04 0.02 -0.12 -0.04 0.97 0.88 2djrA14 VAL 46 HG23 0.02 0.05 0.05 -0.04 0.95 1.03 2djrA14 GLY 47 H 0.00 0.04 -0.19 -0.55 8.43 7.74 2djrA14 GLY 47 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 2djrA14 GLY 47 HA3 -0.02 0.03 0.29 -0.51 4.01 3.79 2djrA14 THR 48 H -0.02 0.03 -0.18 -0.55 8.28 7.56 2djrA14 THR 48 HA -0.10 0.15 0.65 -0.75 4.39 4.34 2djrA14 THR 48 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 2djrA14 THR 48 HG23 0.02 0.01 -0.11 -0.04 1.22 1.09 2djrA14 THR 49 H 0.24 0.35 0.15 -0.55 8.28 8.47 2djrA14 THR 49 HA 0.03 0.12 0.30 -0.75 4.39 4.08 2djrA14 THR 49 HB 0.06 -0.23 0.14 -0.04 4.32 4.25 2djrA14 THR 49 HG23 -0.27 -0.03 -0.01 -0.04 1.22 0.86 2djrA14 ALA 50 H -0.08 0.19 0.15 -0.55 8.40 8.11 2djrA14 ALA 50 HA -0.06 0.09 0.37 -0.75 4.34 3.98 2djrA14 ALA 50 HB3 -0.17 0.05 0.08 -0.04 1.41 1.33 2djrA14 LEU 51 H -0.42 -0.01 -0.69 -0.55 8.37 6.70 2djrA14 LEU 51 HA -0.79 0.08 0.29 -0.75 4.35 3.18 2djrA14 LEU 51 HB2 -0.72 -0.08 -0.06 -0.04 1.64 0.74 2djrA14 LEU 51 HB3 -1.08 0.07 -0.15 -0.04 1.64 0.44 2djrA14 LEU 51 HG -0.96 -0.05 -0.10 -0.04 1.64 0.48 2djrA14 LEU 51 HD13 -1.81 0.01 -0.26 -0.04 0.93 -1.18 2djrA14 LEU 51 HD23 -1.44 0.02 -0.12 -0.04 0.89 -0.70 2djrA14 TRP 52 H -0.12 0.30 -0.07 -0.55 7.97 7.53 2djrA14 TRP 52 HA -0.02 -0.02 0.34 -0.75 4.62 4.16 2djrA14 TRP 52 HB2 -0.07 0.15 -0.01 -0.04 3.23 3.26 2djrA14 TRP 52 HB3 -0.05 0.03 -0.06 -0.04 3.23 3.11 2djrA14 TRP 52 HD1 -0.10 -0.05 0.19 -0.04 7.22 7.23 2djrA14 TRP 52 HE1 -0.04 0.22 0.24 -0.04 10.20 10.57 2djrA14 TRP 52 HE3 -0.06 -0.02 -0.02 -0.04 7.59 7.45 2djrA14 TRP 52 HZ2 -0.12 -0.10 0.06 -0.04 7.44 7.24 2djrA14 TRP 52 HZ3 -0.12 0.08 -0.05 -0.04 7.13 7.00 2djrA14 TRP 52 HH2 -0.63 0.05 -0.03 -0.04 7.19 6.54 2djrA14 LYS 53 H 0.14 0.33 -0.35 -0.55 8.42 7.99 2djrA14 LYS 53 HA 0.08 0.01 0.26 -0.75 4.32 3.92 2djrA14 LYS 53 HB2 0.02 0.33 0.11 -0.04 1.87 2.29 2djrA14 LYS 53 HB3 0.04 -0.02 -0.03 -0.04 1.79 1.73 2djrA14 LYS 53 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 2djrA14 LYS 53 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 2djrA14 LYS 53 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2djrA14 LYS 53 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2djrA14 LYS 53 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2djrA14 LYS 53 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 2djrA14 HIS 54 H 0.12 0.45 -0.36 -0.55 8.41 8.07 2djrA14 HIS 54 HA 0.03 0.05 0.56 -0.75 4.63 4.52 2djrA14 HIS 54 HB2 0.03 0.02 0.09 -0.04 3.26 3.36 2djrA14 HIS 54 HB3 0.17 0.17 0.17 -0.04 3.20 3.67 2djrA14 HIS 54 HD2 0.41 0.01 -0.10 -0.04 6.97 7.25 2djrA14 HIS 54 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 2djrA14 LEU 55 H 0.18 0.55 0.07 -0.55 8.37 8.63 2djrA14 LEU 55 HA 0.15 -0.06 0.44 -0.75 4.35 4.12 2djrA14 LEU 55 HB2 0.07 0.09 0.14 -0.04 1.64 1.90 2djrA14 LEU 55 HB3 -0.13 -0.00 -0.00 -0.04 1.64 1.46 2djrA14 LEU 55 HG 0.24 0.10 -0.06 -0.04 1.64 1.88 2djrA14 LEU 55 HD13 -0.62 -0.01 -0.09 -0.04 0.93 0.16 2djrA14 LEU 55 HD23 -0.49 -0.01 0.02 -0.04 0.89 0.37 2djrA14 LYS 56 H 0.10 0.75 -0.30 -0.55 8.42 8.41 2djrA14 LYS 56 HA 0.04 0.07 0.53 -0.75 4.32 4.20 2djrA14 LYS 56 HB2 0.06 0.08 -0.08 -0.04 1.87 1.89 2djrA14 LYS 56 HB3 0.04 -0.01 0.05 -0.04 1.79 1.83 2djrA14 LYS 56 HG2 0.13 0.03 -0.09 -0.04 1.46 1.49 2djrA14 LYS 56 HG3 0.25 -0.05 -0.16 -0.04 1.46 1.46 2djrA14 LYS 56 HD2 0.19 -0.07 -0.41 -0.04 1.69 1.36 2djrA14 LYS 56 HD3 0.05 -0.00 -0.12 -0.04 1.68 1.56 2djrA14 LYS 56 HE2 0.22 -0.04 -0.08 -0.04 2.99 3.05 2djrA14 LYS 56 HE3 -0.14 -0.02 -0.10 -0.04 2.99 2.69 2djrA14 SER 57 H -0.05 0.16 -0.50 -0.55 8.46 7.52 2djrA14 SER 57 HA -0.04 0.11 0.63 -0.75 4.49 4.43 2djrA14 SER 57 HB2 -0.02 0.24 0.21 -0.04 3.95 4.34 2djrA14 SER 57 HB3 -0.16 -0.01 0.26 -0.04 3.93 3.98 2djrA14 MET 58 H -0.29 0.32 0.06 -0.55 8.47 8.00 2djrA14 MET 58 HA -0.18 0.25 0.94 -0.75 4.52 4.77 2djrA14 MET 58 HB2 -0.33 -0.00 0.06 -0.04 2.15 1.83 2djrA14 MET 58 HB3 -0.30 0.03 -0.05 -0.04 2.03 1.67 2djrA14 MET 58 HG2 -1.00 0.12 0.10 -0.04 2.63 1.81 2djrA14 MET 58 HG3 -1.39 0.00 -0.03 -0.04 2.56 1.11 2djrA14 MET 58 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 2djrA14 HIS 59 H -0.31 0.17 0.12 -0.55 8.41 7.85 2djrA14 HIS 59 HA -0.08 0.09 0.72 -0.75 4.63 4.61 2djrA14 HIS 59 HB2 -0.16 0.12 0.31 -0.04 3.26 3.49 2djrA14 HIS 59 HB3 -0.14 -0.09 0.24 -0.04 3.20 3.17 2djrA14 HIS 59 HD2 -0.06 0.04 -0.02 -0.04 6.97 6.88 2djrA14 HIS 59 HE1 0.10 -0.12 0.01 -0.04 7.75 7.69 2djrA14 ARG 60 H -0.05 0.12 -0.90 -0.55 8.46 7.08 2djrA14 ARG 60 HA 0.03 0.06 0.39 -0.75 4.34 4.07 2djrA14 ARG 60 HB2 -0.01 0.37 0.03 -0.04 1.90 2.25 2djrA14 ARG 60 HB3 -0.02 -0.01 -0.09 -0.04 1.80 1.64 2djrA14 ARG 60 HG2 -0.00 0.03 -0.05 -0.04 1.67 1.61 2djrA14 ARG 60 HG3 0.01 -0.04 -0.38 -0.04 1.67 1.21 2djrA14 ARG 60 HD2 0.03 -0.08 0.09 -0.04 3.22 3.22 2djrA14 ARG 60 HD3 0.02 0.03 0.08 -0.04 3.22 3.31 2djrA14 GLU 61 H 0.01 0.15 -0.34 -0.55 8.60 7.87 2djrA14 GLU 61 HA 0.02 0.12 0.48 -0.75 4.29 4.16 2djrA14 GLU 61 HB2 0.02 -0.00 0.03 -0.04 2.09 2.09 2djrA14 GLU 61 HB3 0.02 0.02 -0.00 -0.04 1.99 1.98 2djrA14 GLU 61 HG2 0.00 0.02 -0.00 -0.04 2.34 2.32 2djrA14 GLU 61 HG3 0.00 0.01 -0.06 -0.04 2.34 2.25 2djrA14 GLU 62 H 0.04 0.06 -0.19 -0.55 8.60 7.96 2djrA14 GLU 62 HA 0.03 0.05 0.36 -0.75 4.29 3.98 2djrA14 GLU 62 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 2djrA14 GLU 62 HB3 0.01 0.10 0.18 -0.04 1.99 2.24 2djrA14 GLU 62 HG2 -0.13 -0.03 -0.04 -0.04 2.34 2.10 2djrA14 GLU 62 HG3 -0.01 0.02 -0.32 -0.04 2.34 2.00 2djrA14 LEU 63 H 0.03 0.56 -0.25 -0.55 8.37 8.16 2djrA14 LEU 63 HA 0.11 -0.01 0.26 -0.75 4.35 3.96 2djrA14 LEU 63 HB2 0.10 0.09 0.03 -0.04 1.64 1.81 2djrA14 LEU 63 HB3 0.21 0.04 -0.14 -0.04 1.64 1.71 2djrA14 LEU 63 HG 0.01 0.32 -0.09 -0.04 1.64 1.85 2djrA14 LEU 63 HD13 0.26 -0.04 -0.37 -0.04 0.93 0.74 2djrA14 LEU 63 HD23 -0.16 -0.04 -0.09 -0.04 0.89 0.56 2djrA14 GLU 64 H 0.06 0.35 -0.18 -0.55 8.60 8.28 2djrA14 GLU 64 HA 0.06 0.12 0.24 -0.75 4.29 3.95 2djrA14 GLU 64 HB2 0.03 0.09 0.10 -0.04 2.09 2.27 2djrA14 GLU 64 HB3 0.03 -0.06 0.00 -0.04 1.99 1.92 2djrA14 GLU 64 HG2 0.04 -0.02 0.06 -0.04 2.34 2.37 2djrA14 GLU 64 HG3 0.03 0.34 0.16 -0.04 2.34 2.83 2djrA14 LYS 65 H 0.05 0.35 -0.56 -0.55 8.42 7.70 2djrA14 LYS 65 HA 0.03 -0.03 0.37 -0.75 4.32 3.93 2djrA14 LYS 65 HB2 0.03 -0.00 0.09 -0.04 1.87 1.95 2djrA14 LYS 65 HB3 0.05 0.24 0.13 -0.04 1.79 2.17 2djrA14 LYS 65 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 2djrA14 LYS 65 HG3 0.03 -0.02 -0.12 -0.04 1.46 1.31 2djrA14 LYS 65 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2djrA14 LYS 65 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 2djrA14 LYS 65 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2djrA14 LYS 65 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2djrA14 SER 66 H 0.08 0.46 -0.19 -0.55 8.46 8.27 2djrA14 SER 66 HA 0.00 0.05 0.56 -0.75 4.49 4.35 2djrA14 SER 66 HB2 0.13 0.02 0.08 -0.04 3.95 4.15 2djrA14 SER 66 HB3 0.18 -0.01 0.09 -0.04 3.93 4.15 2djrA14 GLY 67 H 0.02 0.47 -0.95 -0.55 8.43 7.41 2djrA14 GLY 67 HA2 0.01 0.06 0.33 -0.51 4.01 3.91 2djrA14 GLY 67 HA3 -0.03 -0.10 0.38 -0.51 4.01 3.74 2djrA14 HIS 68 H -0.15 0.23 0.33 -0.55 8.41 8.27 2djrA14 HIS 68 HA 0.08 -0.05 0.23 -0.75 4.63 4.13 2djrA14 HIS 68 HB2 0.18 0.14 -0.46 -0.04 3.26 3.09 2djrA14 HIS 68 HB3 0.21 -0.09 0.07 -0.04 3.20 3.36 2djrA14 HIS 68 HD2 0.26 0.00 -0.08 -0.04 6.97 7.11 2djrA14 HIS 68 HE1 0.21 -0.04 0.00 -0.04 7.75 7.87 2djrA14 GLY 69 H 0.05 -0.04 -0.61 -0.55 8.43 7.28 2djrA14 GLY 69 HA2 0.02 0.16 0.41 -0.51 4.01 4.09 2djrA14 GLY 69 HA3 0.01 -0.03 0.23 -0.51 4.01 3.72 2djrA14 GLN 70 H 0.01 0.06 -0.13 -0.55 8.47 7.85 2djrA14 GLN 70 HA -0.06 0.23 0.76 -0.75 4.36 4.54 2djrA14 GLN 70 HB2 -0.01 -0.02 0.17 -0.04 2.15 2.26 2djrA14 GLN 70 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.05 2djrA14 GLN 70 HG2 -0.02 0.08 -0.10 -0.04 2.40 2.32 2djrA14 GLN 70 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 2djrA14 GLN 70 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.92 2djrA14 GLN 70 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2djrA14 SER 71 H -0.17 0.43 -0.20 -0.55 8.46 7.97 2djrA14 SER 71 HA -0.19 0.13 0.68 -0.75 4.49 4.36 2djrA14 SER 71 HB2 -1.17 -0.09 0.17 -0.04 3.95 2.82 2djrA14 SER 71 HB3 -0.52 0.07 -0.04 -0.04 3.93 3.40 2djrA14 GLY 72 H -0.12 0.11 -0.65 -0.55 8.43 7.23 2djrA14 GLY 72 HA2 -0.08 0.02 0.26 -0.51 4.01 3.69 2djrA14 GLY 72 HA3 -0.15 0.22 0.77 -0.51 4.01 4.34 2djrA14 PRO 73 HA -0.05 0.04 0.44 -0.51 4.44 4.36 2djrA14 PRO 73 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.16 2djrA14 PRO 73 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2djrA14 PRO 73 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.05 2djrA14 PRO 73 HG3 -0.03 0.05 0.08 -0.04 2.03 2.08 2djrA14 PRO 73 HD2 -0.07 0.12 0.20 -0.04 3.68 3.89 2djrA14 PRO 73 HD3 -0.05 0.13 0.15 -0.04 3.65 3.84 2djrA14 SER 74 H -0.05 0.21 0.16 -0.55 8.46 8.23 2djrA14 SER 74 HA -0.05 0.14 0.85 -0.75 4.49 4.68 2djrA14 SER 74 HB2 -0.09 0.15 -0.19 -0.04 3.95 3.78 2djrA14 SER 74 HB3 -0.05 -0.02 0.10 -0.04 3.93 3.92 2djrA14 SER 75 H -0.03 0.21 0.02 -0.55 8.46 8.11 2djrA14 SER 75 HA -0.02 0.15 0.53 -0.75 4.49 4.40 2djrA14 SER 75 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 2djrA14 SER 75 HB3 -0.02 0.01 0.15 -0.04 3.93 4.04 2djrA14 GLY 76 H -0.03 0.40 -0.86 -0.55 8.43 7.39 2djrA14 GLY 76 HA2 -0.02 0.07 0.11 -0.51 4.01 3.66 2djrA14 GLY 76 HA3 -0.02 0.10 0.17 -0.51 4.01 3.75