============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 10 0.900 5.590 5.516 -1.640 -99.200 -91.000 PHE 14 1.000 13.998 -6.556 -4.310 -99.200 -91.000 PHE 16 1.000 4.566 -10.662 3.781 -99.200 -91.000 PHE 33 1.000 -2.396 6.415 -7.353 -99.200 -91.000 TRP 42 1.040 1.408 -3.657 9.673 -99.200 -91.000 TRP6 42 1.020 1.136 -5.072 7.805 -99.200 -91.000 PHE 47 1.000 -3.298 -2.968 -8.092 -99.200 -91.000 TYR 58 0.840 10.298 -6.240 2.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA15 GLY 1 HA2 -0.00 -0.06 0.20 -0.51 4.01 3.63 2dmoA15 GLY 1 HA3 -0.00 0.02 0.14 -0.51 4.01 3.65 2dmoA15 SER 2 H -0.00 0.12 0.10 -0.55 8.46 8.13 2dmoA15 SER 2 HA -0.01 0.01 0.32 -0.75 4.49 4.05 2dmoA15 SER 2 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.03 2dmoA15 SER 2 HB3 -0.00 -0.05 -0.15 -0.04 3.93 3.69 2dmoA15 SER 3 H -0.01 -0.01 -0.44 -0.55 8.46 7.46 2dmoA15 SER 3 HA -0.02 0.01 0.23 -0.75 4.49 3.96 2dmoA15 SER 3 HB2 -0.01 0.15 0.05 -0.04 3.95 4.10 2dmoA15 SER 3 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 2dmoA15 GLY 4 H -0.01 0.42 -0.41 -0.55 8.43 7.88 2dmoA15 GLY 4 HA2 -0.01 0.05 0.47 -0.51 4.01 4.00 2dmoA15 GLY 4 HA3 -0.01 0.04 0.33 -0.51 4.01 3.87 2dmoA15 SER 5 H -0.01 0.05 0.15 -0.55 8.46 8.11 2dmoA15 SER 5 HA -0.06 0.17 0.71 -0.75 4.49 4.56 2dmoA15 SER 5 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 2dmoA15 SER 5 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 2dmoA15 SER 6 H -0.08 0.26 0.21 -0.55 8.46 8.30 2dmoA15 SER 6 HA 0.02 0.04 0.43 -0.75 4.49 4.22 2dmoA15 SER 6 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 2dmoA15 SER 6 HB3 -0.01 0.21 -0.34 -0.04 3.93 3.74 2dmoA15 GLY 7 H 0.06 0.09 0.07 -0.55 8.43 8.10 2dmoA15 GLY 7 HA2 0.11 0.19 0.44 -0.51 4.01 4.24 2dmoA15 GLY 7 HA3 0.16 0.14 0.71 -0.51 4.01 4.52 2dmoA15 GLU 8 H 0.15 0.37 0.21 -0.55 8.60 8.78 2dmoA15 GLU 8 HA 0.11 0.10 0.64 -0.75 4.29 4.39 2dmoA15 GLU 8 HB2 0.21 -0.01 0.18 -0.04 2.09 2.43 2dmoA15 GLU 8 HB3 0.20 0.05 -0.01 -0.04 1.99 2.19 2dmoA15 GLU 8 HG2 0.10 0.01 0.02 -0.04 2.34 2.44 2dmoA15 GLU 8 HG3 0.07 0.04 0.02 -0.04 2.34 2.43 2dmoA15 ALA 9 H 0.05 0.21 0.22 -0.55 8.40 8.34 2dmoA15 ALA 9 HA -0.11 0.20 0.49 -0.75 4.34 4.16 2dmoA15 ALA 9 HB3 -0.32 0.00 -0.01 -0.04 1.41 1.04 2dmoA15 HIS 10 H 0.02 0.60 0.38 -0.55 8.41 8.86 2dmoA15 HIS 10 HA -0.05 0.09 1.07 -0.75 4.63 4.99 2dmoA15 HIS 10 HB2 -0.03 0.02 0.05 -0.04 3.26 3.25 2dmoA15 HIS 10 HB3 -0.04 -0.02 -0.07 -0.04 3.20 3.04 2dmoA15 HIS 10 HD2 -0.03 -0.04 -0.56 -0.04 6.97 6.30 2dmoA15 HIS 10 HE1 0.01 -0.05 -0.13 -0.04 7.75 7.54 2dmoA15 ARG 11 H -0.02 0.58 0.30 -0.55 8.46 8.77 2dmoA15 ARG 11 HA -0.03 0.34 0.83 -0.75 4.34 4.72 2dmoA15 ARG 11 HB2 -0.04 0.00 0.00 -0.04 1.90 1.82 2dmoA15 ARG 11 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 2dmoA15 ARG 11 HG2 -0.03 -0.06 -0.32 -0.04 1.67 1.22 2dmoA15 ARG 11 HG3 -0.03 -0.01 -0.02 -0.04 1.67 1.57 2dmoA15 ARG 11 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.12 2dmoA15 ARG 11 HD3 -0.03 0.01 -0.08 -0.04 3.22 3.08 2dmoA15 VAL 12 H -0.04 0.29 0.26 -0.55 8.24 8.21 2dmoA15 VAL 12 HA -0.04 0.18 0.82 -0.75 4.13 4.33 2dmoA15 VAL 12 HB -0.06 0.00 0.23 -0.04 2.12 2.25 2dmoA15 VAL 12 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.67 2dmoA15 VAL 12 HG23 -0.06 0.04 -0.05 -0.04 0.95 0.84 2dmoA15 LEU 13 H -0.13 0.23 0.07 -0.55 8.37 7.99 2dmoA15 LEU 13 HA -0.03 0.10 0.60 -0.75 4.35 4.26 2dmoA15 LEU 13 HB2 -0.73 -0.03 0.12 -0.04 1.64 0.96 2dmoA15 LEU 13 HB3 -0.32 0.00 -0.01 -0.04 1.64 1.28 2dmoA15 LEU 13 HG -0.14 0.04 -0.08 -0.04 1.64 1.42 2dmoA15 LEU 13 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.62 2dmoA15 LEU 13 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 2dmoA15 PHE 14 H -0.43 0.23 0.13 -0.55 8.34 7.72 2dmoA15 PHE 14 HA -0.10 0.11 0.24 -0.75 4.62 4.12 2dmoA15 PHE 14 HB2 -0.10 -0.11 0.12 -0.04 3.15 3.03 2dmoA15 PHE 14 HB3 -0.06 0.24 0.11 -0.04 3.06 3.31 2dmoA15 PHE 14 HD2 -0.05 0.09 -0.35 -0.04 7.28 6.93 2dmoA15 PHE 14 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 2dmoA15 PHE 14 HZ 0.01 0.00 -0.06 -0.04 7.32 7.24 2dmoA15 GLY 15 H 0.04 0.20 0.03 -0.55 8.43 8.16 2dmoA15 GLY 15 HA2 -0.36 0.02 0.30 -0.51 4.01 3.46 2dmoA15 GLY 15 HA3 -1.37 0.15 0.95 -0.51 4.01 3.23 2dmoA15 PHE 16 H -0.68 0.18 0.09 -0.55 8.34 7.38 2dmoA15 PHE 16 HA -0.12 0.16 0.84 -0.75 4.62 4.74 2dmoA15 PHE 16 HB2 0.07 0.00 0.02 -0.04 3.15 3.20 2dmoA15 PHE 16 HB3 0.10 0.01 0.09 -0.04 3.06 3.21 2dmoA15 PHE 16 HD2 0.04 0.02 -0.06 -0.04 7.28 7.25 2dmoA15 PHE 16 HE2 0.10 -0.00 -0.07 -0.04 7.38 7.37 2dmoA15 PHE 16 HZ 0.10 -0.00 -0.10 -0.04 7.32 7.28 2dmoA15 VAL 17 H -0.88 0.15 0.07 -0.55 8.24 7.03 2dmoA15 VAL 17 HA -0.32 0.26 0.86 -0.75 4.13 4.17 2dmoA15 VAL 17 HB -0.21 0.05 -0.02 -0.04 2.12 1.90 2dmoA15 VAL 17 HG13 -0.30 -0.00 0.14 -0.04 0.97 0.77 2dmoA15 VAL 17 HG23 -0.17 -0.00 -0.05 -0.04 0.95 0.68 2dmoA15 PRO 18 HA 0.05 0.03 0.32 -0.51 4.44 4.33 2dmoA15 PRO 18 HB2 0.21 -0.01 0.11 -0.04 2.28 2.55 2dmoA15 PRO 18 HB3 0.51 -0.02 0.08 -0.04 2.02 2.55 2dmoA15 PRO 18 HG2 0.03 0.16 0.07 -0.04 2.03 2.25 2dmoA15 PRO 18 HG3 0.18 0.03 0.13 -0.04 2.03 2.32 2dmoA15 PRO 18 HD2 -0.14 0.11 0.20 -0.04 3.68 3.81 2dmoA15 PRO 18 HD3 -0.05 0.14 -0.25 -0.04 3.65 3.46 2dmoA15 GLU 19 H -0.12 0.46 0.23 -0.55 8.60 8.63 2dmoA15 GLU 19 HA -0.01 0.14 0.81 -0.75 4.29 4.47 2dmoA15 GLU 19 HB2 -0.07 -0.02 -0.06 -0.04 2.09 1.90 2dmoA15 GLU 19 HB3 -0.06 0.03 0.18 -0.04 1.99 2.10 2dmoA15 GLU 19 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2dmoA15 GLU 19 HG3 -0.01 -0.02 -0.15 -0.04 2.34 2.13 2dmoA15 THR 20 H 0.03 0.41 -0.10 -0.55 8.28 8.07 2dmoA15 THR 20 HA 0.03 0.12 0.50 -0.75 4.39 4.28 2dmoA15 THR 20 HB 0.04 -0.14 -0.02 -0.04 4.32 4.15 2dmoA15 THR 20 HG23 0.05 0.06 0.10 -0.04 1.22 1.39 2dmoA15 LYS 21 H 0.02 0.07 0.10 -0.55 8.42 8.05 2dmoA15 LYS 21 HA 0.01 0.12 0.42 -0.75 4.32 4.12 2dmoA15 LYS 21 HB2 0.01 0.01 0.15 -0.04 1.87 1.99 2dmoA15 LYS 21 HB3 0.00 -0.17 0.22 -0.04 1.79 1.80 2dmoA15 LYS 21 HG2 -0.00 0.09 -0.22 -0.04 1.46 1.29 2dmoA15 LYS 21 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2dmoA15 LYS 21 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 2dmoA15 LYS 21 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2dmoA15 LYS 21 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2dmoA15 LYS 21 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2dmoA15 GLU 22 H -0.01 -0.03 0.04 -0.55 8.60 8.06 2dmoA15 GLU 22 HA -0.02 0.09 0.41 -0.75 4.29 4.01 2dmoA15 GLU 22 HB2 -0.05 -0.09 0.15 -0.04 2.09 2.05 2dmoA15 GLU 22 HB3 -0.10 0.02 -0.03 -0.04 1.99 1.84 2dmoA15 GLU 22 HG2 -0.08 -0.02 0.02 -0.04 2.34 2.22 2dmoA15 GLU 22 HG3 -0.07 0.04 0.01 -0.04 2.34 2.28 2dmoA15 GLU 23 H -0.01 -0.11 -0.15 -0.55 8.60 7.78 2dmoA15 GLU 23 HA 0.04 -0.13 0.45 -0.75 4.29 3.89 2dmoA15 GLU 23 HB2 0.11 -0.11 -0.19 -0.04 2.09 1.85 2dmoA15 GLU 23 HB3 0.20 0.18 0.11 -0.04 1.99 2.43 2dmoA15 GLU 23 HG2 0.11 0.06 -0.03 -0.04 2.34 2.45 2dmoA15 GLU 23 HG3 -0.04 -0.12 -0.00 -0.04 2.34 2.14 2dmoA15 LEU 24 H 0.12 0.40 0.26 -0.55 8.37 8.60 2dmoA15 LEU 24 HA 0.05 0.17 0.91 -0.75 4.35 4.73 2dmoA15 LEU 24 HB2 0.07 0.14 -0.11 -0.04 1.64 1.69 2dmoA15 LEU 24 HB3 0.07 -0.14 0.03 -0.04 1.64 1.55 2dmoA15 LEU 24 HG 0.01 0.23 -0.32 -0.04 1.64 1.52 2dmoA15 LEU 24 HD13 0.11 0.03 -0.00 -0.04 0.93 1.02 2dmoA15 LEU 24 HD23 0.13 -0.05 -0.23 -0.04 0.89 0.70 2dmoA15 GLN 25 H 0.01 0.05 0.16 -0.55 8.47 8.14 2dmoA15 GLN 25 HA -0.04 0.09 0.45 -0.75 4.36 4.10 2dmoA15 GLN 25 HB2 -0.07 -0.02 -0.03 -0.04 2.15 2.00 2dmoA15 GLN 25 HB3 -0.04 -0.03 -0.17 -0.04 2.02 1.74 2dmoA15 GLN 25 HG2 0.00 -0.00 0.04 -0.04 2.40 2.39 2dmoA15 GLN 25 HG3 -0.01 -0.00 -0.16 -0.04 2.39 2.17 2dmoA15 GLN 25 HE21 0.02 0.00 -0.08 -0.04 6.97 6.87 2dmoA15 GLN 25 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 2dmoA15 VAL 26 H -0.10 0.19 0.14 -0.55 8.24 7.92 2dmoA15 VAL 26 HA -0.29 0.12 0.58 -0.75 4.13 3.78 2dmoA15 VAL 26 HB -0.27 -0.08 0.09 -0.04 2.12 1.81 2dmoA15 VAL 26 HG13 -0.25 0.07 -0.28 -0.04 0.97 0.46 2dmoA15 VAL 26 HG23 -0.09 0.00 -0.15 -0.04 0.95 0.67 2dmoA15 MET 27 H -0.20 0.11 0.11 -0.55 8.47 7.95 2dmoA15 MET 27 HA -0.05 0.24 0.89 -0.75 4.52 4.84 2dmoA15 MET 27 HB2 -0.04 -0.07 -0.00 -0.04 2.15 2.00 2dmoA15 MET 27 HB3 -0.02 0.11 -0.08 -0.04 2.03 2.01 2dmoA15 MET 27 HG2 0.01 0.00 -0.05 -0.04 2.63 2.55 2dmoA15 MET 27 HG3 -0.02 0.06 -0.02 -0.04 2.56 2.54 2dmoA15 MET 27 HE3 -0.01 0.01 -0.14 -0.04 2.10 1.92 2dmoA15 PRO 28 HA -0.01 0.25 0.49 -0.51 4.44 4.66 2dmoA15 PRO 28 HB2 0.02 0.02 0.13 -0.04 2.28 2.40 2dmoA15 PRO 28 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 2dmoA15 PRO 28 HG2 0.00 0.01 0.17 -0.04 2.03 2.17 2dmoA15 PRO 28 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2dmoA15 PRO 28 HD2 -0.02 0.06 0.18 -0.04 3.68 3.87 2dmoA15 PRO 28 HD3 -0.02 0.15 0.18 -0.04 3.65 3.91 2dmoA15 GLY 29 H -0.02 0.45 0.45 -0.55 8.43 8.77 2dmoA15 GLY 29 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.79 2dmoA15 GLY 29 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 2dmoA15 ASN 30 H -0.04 0.19 0.23 -0.55 8.53 8.36 2dmoA15 ASN 30 HA 0.02 0.17 0.76 -0.75 4.76 4.96 2dmoA15 ASN 30 HB2 -0.12 0.14 0.16 -0.04 2.88 3.02 2dmoA15 ASN 30 HB3 -0.11 0.02 -0.00 -0.04 2.79 2.66 2dmoA15 ASN 30 HD21 0.15 0.02 -0.03 -0.04 7.03 7.13 2dmoA15 ASN 30 HD22 -0.04 0.02 0.01 -0.04 7.74 7.69 2dmoA15 ILE 31 H 0.07 0.16 0.15 -0.55 8.25 8.07 2dmoA15 ILE 31 HA -0.08 0.24 0.93 -0.75 4.18 4.51 2dmoA15 ILE 31 HB -0.05 -0.02 0.16 -0.04 1.89 1.93 2dmoA15 ILE 31 HG12 -0.01 -0.02 -0.12 -0.04 1.49 1.30 2dmoA15 ILE 31 HG13 -0.04 0.01 -0.04 -0.04 1.21 1.10 2dmoA15 ILE 31 HG23 -0.31 0.00 -0.12 -0.04 0.93 0.46 2dmoA15 ILE 31 HD13 -0.06 0.03 -0.22 -0.04 0.88 0.59 2dmoA15 VAL 32 H -0.09 0.48 0.22 -0.55 8.24 8.31 2dmoA15 VAL 32 HA 0.08 0.23 1.01 -0.75 4.13 4.70 2dmoA15 VAL 32 HB 0.07 -0.03 -0.11 -0.04 2.12 2.01 2dmoA15 VAL 32 HG13 -0.11 -0.02 -0.31 -0.04 0.97 0.49 2dmoA15 VAL 32 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.95 2dmoA15 PHE 33 H 0.25 0.32 0.21 -0.55 8.34 8.57 2dmoA15 PHE 33 HA 0.09 0.09 0.34 -0.75 4.62 4.39 2dmoA15 PHE 33 HB2 0.07 -0.04 0.15 -0.04 3.15 3.29 2dmoA15 PHE 33 HB3 0.06 0.08 -0.08 -0.04 3.06 3.08 2dmoA15 PHE 33 HD2 0.06 0.14 0.02 -0.04 7.28 7.47 2dmoA15 PHE 33 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 2dmoA15 PHE 33 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 2dmoA15 VAL 34 H 0.20 0.62 0.02 -0.55 8.24 8.52 2dmoA15 VAL 34 HA 0.09 0.10 0.59 -0.75 4.13 4.15 2dmoA15 VAL 34 HB 0.10 -0.01 0.14 -0.04 2.12 2.31 2dmoA15 VAL 34 HG13 -0.02 -0.03 -0.28 -0.04 0.97 0.60 2dmoA15 VAL 34 HG23 -0.14 0.02 -0.08 -0.04 0.95 0.71 2dmoA15 LEU 35 H 0.07 0.76 0.34 -0.55 8.37 9.00 2dmoA15 LEU 35 HA 0.07 0.09 0.70 -0.75 4.35 4.45 2dmoA15 LEU 35 HB2 0.05 -0.08 0.25 -0.04 1.64 1.82 2dmoA15 LEU 35 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 2dmoA15 LEU 35 HG 0.09 0.10 -0.02 -0.04 1.64 1.76 2dmoA15 LEU 35 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 2dmoA15 LEU 35 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 2dmoA15 LYS 36 H 0.05 0.21 0.25 -0.55 8.42 8.37 2dmoA15 LYS 36 HA 0.03 0.20 0.87 -0.75 4.32 4.67 2dmoA15 LYS 36 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 2dmoA15 LYS 36 HB3 0.03 0.03 -0.04 -0.04 1.79 1.77 2dmoA15 LYS 36 HG2 0.03 -0.04 -0.50 -0.04 1.46 0.91 2dmoA15 LYS 36 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.37 2dmoA15 LYS 36 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2dmoA15 LYS 36 HD3 0.03 0.15 0.10 -0.04 1.68 1.92 2dmoA15 LYS 36 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2dmoA15 LYS 36 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2dmoA15 LYS 37 H 0.02 0.21 0.08 -0.55 8.42 8.18 2dmoA15 LYS 37 HA 0.01 0.02 0.72 -0.75 4.32 4.32 2dmoA15 LYS 37 HB2 0.01 -0.00 0.16 -0.04 1.87 1.99 2dmoA15 LYS 37 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 2dmoA15 LYS 37 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.30 2dmoA15 LYS 37 HG3 -0.03 -0.04 -0.16 -0.04 1.46 1.19 2dmoA15 LYS 37 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2dmoA15 LYS 37 HD3 -0.04 0.03 -0.06 -0.04 1.68 1.57 2dmoA15 LYS 37 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 2dmoA15 LYS 37 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2dmoA15 GLY 38 H 0.07 0.24 -0.02 -0.55 8.43 8.18 2dmoA15 GLY 38 HA2 0.06 0.07 0.34 -0.51 4.01 3.97 2dmoA15 GLY 38 HA3 0.13 0.12 0.35 -0.51 4.01 4.10 2dmoA15 ASN 39 H 0.07 0.12 0.17 -0.55 8.53 8.35 2dmoA15 ASN 39 HA 0.01 0.25 0.75 -0.75 4.76 5.02 2dmoA15 ASN 39 HB2 0.04 -0.03 0.11 -0.04 2.88 2.96 2dmoA15 ASN 39 HB3 0.02 0.04 0.07 -0.04 2.79 2.87 2dmoA15 ASN 39 HD21 0.03 -0.04 0.06 -0.04 7.03 7.03 2dmoA15 ASN 39 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 2dmoA15 ASP 40 H 0.10 0.03 -0.01 -0.55 8.40 7.98 2dmoA15 ASP 40 HA -0.00 0.25 0.71 -0.75 4.63 4.83 2dmoA15 ASP 40 HB2 0.26 -0.03 0.10 -0.04 2.71 3.00 2dmoA15 ASP 40 HB3 0.15 0.06 0.16 -0.04 2.70 3.02 2dmoA15 ASN 41 H -0.06 0.32 -0.77 -0.55 8.53 7.48 2dmoA15 ASN 41 HA -0.16 0.05 0.20 -0.75 4.76 4.10 2dmoA15 ASN 41 HB2 -0.23 0.06 -0.14 -0.04 2.88 2.53 2dmoA15 ASN 41 HB3 -0.48 0.19 0.14 -0.04 2.79 2.60 2dmoA15 ASN 41 HD21 -0.48 0.18 0.14 -0.04 7.03 6.82 2dmoA15 ASN 41 HD22 -0.39 -0.15 0.15 -0.04 7.74 7.31 2dmoA15 TRP 42 H 0.08 0.00 -0.45 -0.55 7.97 7.06 2dmoA15 TRP 42 HA -0.01 0.30 0.80 -0.75 4.62 4.95 2dmoA15 TRP 42 HB2 -0.02 -0.18 -0.05 -0.04 3.23 2.95 2dmoA15 TRP 42 HB3 -0.01 0.03 -0.00 -0.04 3.23 3.21 2dmoA15 TRP 42 HD1 -0.02 -0.10 -0.09 -0.04 7.22 6.97 2dmoA15 TRP 42 HE1 -0.03 -0.03 -0.04 -0.04 10.20 10.06 2dmoA15 TRP 42 HE3 0.02 0.01 -0.14 -0.04 7.59 7.43 2dmoA15 TRP 42 HZ2 -0.04 -0.02 -0.05 -0.04 7.44 7.28 2dmoA15 TRP 42 HZ3 0.07 0.09 -0.46 -0.04 7.13 6.79 2dmoA15 TRP 42 HH2 0.06 -0.02 -0.09 -0.04 7.19 7.10 2dmoA15 ALA 43 H 0.14 0.66 0.13 -0.55 8.40 8.79 2dmoA15 ALA 43 HA 0.09 0.16 1.09 -0.75 4.34 4.92 2dmoA15 ALA 43 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.32 2dmoA15 THR 44 H 0.07 0.41 0.34 -0.55 8.28 8.55 2dmoA15 THR 44 HA 0.09 0.27 0.92 -0.75 4.39 4.93 2dmoA15 THR 44 HB 0.05 -0.18 0.29 -0.04 4.32 4.44 2dmoA15 THR 44 HG23 0.05 0.02 0.07 -0.04 1.22 1.31 2dmoA15 VAL 45 H 0.09 0.20 0.10 -0.55 8.24 8.08 2dmoA15 VAL 45 HA 0.11 0.29 0.95 -0.75 4.13 4.72 2dmoA15 VAL 45 HB 0.10 -0.05 -0.16 -0.04 2.12 1.97 2dmoA15 VAL 45 HG13 0.04 0.01 -0.33 -0.04 0.97 0.66 2dmoA15 VAL 45 HG23 0.08 -0.01 -0.23 -0.04 0.95 0.74 2dmoA15 MET 46 H 0.20 0.37 0.21 -0.55 8.47 8.70 2dmoA15 MET 46 HA 0.14 0.42 1.09 -0.75 4.52 5.42 2dmoA15 MET 46 HB2 0.18 0.00 0.16 -0.04 2.15 2.45 2dmoA15 MET 46 HB3 0.12 -0.10 0.01 -0.04 2.03 2.02 2dmoA15 MET 46 HG2 0.07 0.25 0.02 -0.04 2.63 2.93 2dmoA15 MET 46 HG3 0.08 -0.05 -0.19 -0.04 2.56 2.36 2dmoA15 MET 46 HE3 0.01 0.02 -0.13 -0.04 2.10 1.97 2dmoA15 PHE 47 H 0.20 0.42 0.06 -0.55 8.34 8.48 2dmoA15 PHE 47 HA 0.09 0.13 0.93 -0.75 4.62 5.02 2dmoA15 PHE 47 HB2 0.06 0.01 -0.24 -0.04 3.15 2.94 2dmoA15 PHE 47 HB3 0.04 0.05 -0.01 -0.04 3.06 3.11 2dmoA15 PHE 47 HD2 0.04 0.08 0.01 -0.04 7.28 7.36 2dmoA15 PHE 47 HE2 0.02 0.00 -0.00 -0.04 7.38 7.36 2dmoA15 PHE 47 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.27 2dmoA15 ASN 48 H -0.37 0.20 0.15 -0.55 8.53 7.97 2dmoA15 ASN 48 HA -0.22 0.04 0.34 -0.75 4.76 4.17 2dmoA15 ASN 48 HB2 -0.42 -0.04 -0.14 -0.04 2.88 2.24 2dmoA15 ASN 48 HB3 -0.08 0.19 0.15 -0.04 2.79 3.02 2dmoA15 ASN 48 HD21 -0.03 0.05 0.09 -0.04 7.03 7.09 2dmoA15 ASN 48 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.68 2dmoA15 GLY 49 H -0.03 0.03 -0.22 -0.55 8.43 7.67 2dmoA15 GLY 49 HA2 -0.00 0.01 0.23 -0.51 4.01 3.74 2dmoA15 GLY 49 HA3 -0.02 0.07 0.40 -0.51 4.01 3.96 2dmoA15 GLN 50 H 0.05 0.01 -0.47 -0.55 8.47 7.51 2dmoA15 GLN 50 HA 0.03 0.19 0.90 -0.75 4.36 4.73 2dmoA15 GLN 50 HB2 0.09 0.09 0.03 -0.04 2.15 2.32 2dmoA15 GLN 50 HB3 0.05 -0.02 0.15 -0.04 2.02 2.16 2dmoA15 GLN 50 HG2 0.02 0.05 -0.29 -0.04 2.40 2.14 2dmoA15 GLN 50 HG3 0.03 0.13 -0.11 -0.04 2.39 2.40 2dmoA15 GLN 50 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 2dmoA15 GLN 50 HE22 0.02 -0.06 0.01 -0.04 7.69 7.63 2dmoA15 LYS 51 H 0.04 0.23 0.21 -0.55 8.42 8.35 2dmoA15 LYS 51 HA 0.07 0.30 1.04 -0.75 4.32 4.97 2dmoA15 LYS 51 HB2 0.03 -0.04 -0.10 -0.04 1.87 1.72 2dmoA15 LYS 51 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 2dmoA15 LYS 51 HG2 0.03 0.03 0.00 -0.04 1.46 1.48 2dmoA15 LYS 51 HG3 0.05 0.09 0.07 -0.04 1.46 1.63 2dmoA15 LYS 51 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2dmoA15 LYS 51 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2dmoA15 LYS 51 HE2 0.03 0.04 -0.09 -0.04 2.99 2.93 2dmoA15 LYS 51 HE3 0.02 -0.00 -0.11 -0.04 2.99 2.86 2dmoA15 GLY 52 H 0.06 0.32 0.25 -0.55 8.43 8.52 2dmoA15 GLY 52 HA2 0.03 0.33 0.60 -0.51 4.01 4.46 2dmoA15 GLY 52 HA3 0.06 0.04 0.26 -0.51 4.01 3.86 2dmoA15 LEU 53 H 0.07 0.14 0.20 -0.55 8.37 8.24 2dmoA15 LEU 53 HA 0.16 0.23 0.89 -0.75 4.35 4.88 2dmoA15 LEU 53 HB2 -0.15 -0.09 -0.02 -0.04 1.64 1.35 2dmoA15 LEU 53 HB3 -0.03 0.00 -0.07 -0.04 1.64 1.50 2dmoA15 LEU 53 HG -0.07 0.03 -0.61 -0.04 1.64 0.96 2dmoA15 LEU 53 HD13 -0.39 -0.02 -0.15 -0.04 0.93 0.33 2dmoA15 LEU 53 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 2dmoA15 VAL 54 H 0.36 0.52 0.26 -0.55 8.24 8.84 2dmoA15 VAL 54 HA 0.38 0.10 0.71 -0.75 4.13 4.57 2dmoA15 VAL 54 HB 0.10 0.09 0.05 -0.04 2.12 2.32 2dmoA15 VAL 54 HG13 0.12 -0.03 0.01 -0.04 0.97 1.02 2dmoA15 VAL 54 HG23 0.08 0.02 -0.10 -0.04 0.95 0.92 2dmoA15 PRO 55 HA -0.42 0.38 0.55 -0.51 4.44 4.43 2dmoA15 PRO 55 HB2 -0.20 -0.17 0.01 -0.04 2.28 1.88 2dmoA15 PRO 55 HB3 -0.36 0.09 0.15 -0.04 2.02 1.86 2dmoA15 PRO 55 HG2 0.21 0.08 0.07 -0.04 2.03 2.35 2dmoA15 PRO 55 HG3 0.31 0.01 0.08 -0.04 2.03 2.39 2dmoA15 PRO 55 HD2 0.16 0.19 0.24 -0.04 3.68 4.22 2dmoA15 PRO 55 HD3 0.14 0.11 0.18 -0.04 3.65 4.04 2dmoA15 CYS 56 H -0.24 0.13 0.15 -0.55 8.50 7.99 2dmoA15 CYS 56 HA -0.12 0.26 0.61 -0.75 4.58 4.57 2dmoA15 CYS 56 HB2 -0.14 -0.02 0.03 -0.04 2.97 2.80 2dmoA15 CYS 56 HB3 -0.11 0.08 -0.01 -0.04 2.97 2.88 2dmoA15 ASN 57 H -0.27 0.01 0.08 -0.55 8.53 7.81 2dmoA15 ASN 57 HA -0.18 0.12 0.41 -0.75 4.76 4.36 2dmoA15 ASN 57 HB2 -0.30 -0.02 0.14 -0.04 2.88 2.65 2dmoA15 ASN 57 HB3 -0.66 -0.01 0.04 -0.04 2.79 2.11 2dmoA15 ASN 57 HD21 -0.74 -0.02 -0.06 -0.04 7.03 6.17 2dmoA15 ASN 57 HD22 -0.21 0.01 -0.01 -0.04 7.74 7.49 2dmoA15 TYR 58 H -0.18 -0.02 -0.72 -0.55 8.29 6.82 2dmoA15 TYR 58 HA -0.12 0.20 0.81 -0.75 4.56 4.70 2dmoA15 TYR 58 HB2 -0.04 0.00 0.08 -0.04 3.06 3.06 2dmoA15 TYR 58 HB3 -0.05 0.13 0.21 -0.04 2.98 3.23 2dmoA15 TYR 58 HD2 -0.02 0.11 0.05 -0.04 7.15 7.24 2dmoA15 TYR 58 HE2 0.02 0.03 -0.02 -0.04 6.85 6.84 2dmoA15 LEU 59 H -0.03 0.40 -0.39 -0.55 8.37 7.80 2dmoA15 LEU 59 HA -0.00 0.12 0.68 -0.75 4.35 4.39 2dmoA15 LEU 59 HB2 -0.06 0.11 -0.05 -0.04 1.64 1.60 2dmoA15 LEU 59 HB3 0.03 -0.06 -0.09 -0.04 1.64 1.48 2dmoA15 LEU 59 HG -0.00 0.08 -0.53 -0.04 1.64 1.14 2dmoA15 LEU 59 HD13 -0.09 -0.04 -0.14 -0.04 0.93 0.62 2dmoA15 LEU 59 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2dmoA15 GLU 60 H 0.04 0.52 0.25 -0.55 8.60 8.86 2dmoA15 GLU 60 HA 0.03 0.25 0.98 -0.75 4.29 4.79 2dmoA15 GLU 60 HB2 -0.04 -0.01 -0.06 -0.04 2.09 1.94 2dmoA15 GLU 60 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.97 2dmoA15 GLU 60 HG2 -0.04 0.08 -0.33 -0.04 2.34 2.01 2dmoA15 GLU 60 HG3 -0.03 0.01 0.03 -0.04 2.34 2.32 2dmoA15 PRO 61 HA -0.64 0.12 0.45 -0.51 4.44 3.85 2dmoA15 PRO 61 HB2 -0.11 -0.03 -0.11 -0.04 2.28 1.99 2dmoA15 PRO 61 HB3 -0.07 0.07 -0.04 -0.04 2.02 1.95 2dmoA15 PRO 61 HG2 -0.04 0.00 0.11 -0.04 2.03 2.06 2dmoA15 PRO 61 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 2dmoA15 PRO 61 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 2dmoA15 PRO 61 HD3 0.05 0.21 0.15 -0.04 3.65 4.02 2dmoA15 VAL 62 H -0.35 0.46 0.32 -0.55 8.24 8.12 2dmoA15 VAL 62 HA -0.09 0.07 0.64 -0.75 4.13 3.99 2dmoA15 VAL 62 HB -0.13 0.10 0.12 -0.04 2.12 2.17 2dmoA15 VAL 62 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.75 2dmoA15 VAL 62 HG23 -0.10 -0.02 -0.17 -0.04 0.95 0.62 2dmoA15 SER 63 H -0.06 0.28 0.17 -0.55 8.46 8.30 2dmoA15 SER 63 HA -0.03 0.02 0.31 -0.75 4.49 4.03 2dmoA15 SER 63 HB2 -0.03 0.19 0.09 -0.04 3.95 4.16 2dmoA15 SER 63 HB3 -0.02 -0.03 0.17 -0.04 3.93 4.01 2dmoA15 GLY 64 H -0.08 0.02 -0.65 -0.55 8.43 7.16 2dmoA15 GLY 64 HA2 -0.03 0.22 0.74 -0.51 4.01 4.42 2dmoA15 GLY 64 HA3 -0.08 -0.01 0.11 -0.51 4.01 3.52 2dmoA15 PRO 65 HA -0.01 0.07 0.45 -0.51 4.44 4.44 2dmoA15 PRO 65 HB2 0.01 0.02 0.10 -0.04 2.28 2.36 2dmoA15 PRO 65 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2dmoA15 PRO 65 HG2 0.02 0.02 0.15 -0.04 2.03 2.17 2dmoA15 PRO 65 HG3 0.01 0.03 0.10 -0.04 2.03 2.14 2dmoA15 PRO 65 HD2 -0.00 0.07 0.16 -0.04 3.68 3.86 2dmoA15 PRO 65 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 2dmoA15 SER 66 H -0.01 0.31 0.32 -0.55 8.46 8.54 2dmoA15 SER 66 HA 0.00 0.12 0.64 -0.75 4.49 4.50 2dmoA15 SER 66 HB2 -0.01 0.03 -0.07 -0.04 3.95 3.86 2dmoA15 SER 66 HB3 0.00 -0.05 0.13 -0.04 3.93 3.97 2dmoA15 SER 67 H -0.00 0.28 0.21 -0.55 8.46 8.39 2dmoA15 SER 67 HA -0.00 0.11 0.53 -0.75 4.49 4.37 2dmoA15 SER 67 HB2 -0.00 0.14 -0.01 -0.04 3.95 4.04 2dmoA15 SER 67 HB3 -0.00 -0.04 -0.12 -0.04 3.93 3.73 2dmoA15 GLY 68 H -0.00 0.29 0.07 -0.55 8.43 8.24 2dmoA15 GLY 68 HA2 -0.00 0.11 0.25 -0.51 4.01 3.86 2dmoA15 GLY 68 HA3 -0.00 0.13 0.25 -0.51 4.01 3.87