============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 5 1.000 8.037 -34.081 13.330 -99.200 -91.000 TYR 32 0.840 9.566 -44.056 9.732 -99.200 -91.000 TYR 38 0.840 18.363 -32.165 6.117 -99.200 -91.000 PHE 75 1.000 5.651 -23.551 17.880 -99.200 -91.000 TYR 78 0.840 -2.012 -26.854 15.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djwH1 MET 1 HA -0.01 0.25 0.34 -0.75 4.52 4.34 2djwH1 MET 1 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 2djwH1 MET 1 HB3 -0.02 -0.06 0.08 -0.04 2.03 1.99 2djwH1 MET 1 HG2 -0.02 -0.04 -0.06 -0.04 2.63 2.48 2djwH1 MET 1 HG3 -0.03 -0.02 -0.16 -0.04 2.56 2.31 2djwH1 MET 1 HE3 -0.02 -0.01 -0.15 -0.04 2.10 1.88 2djwH1 ILE 2 H -0.02 0.37 0.06 -0.55 8.25 8.12 2djwH1 ILE 2 HA -0.01 0.14 0.68 -0.75 4.18 4.23 2djwH1 ILE 2 HB -0.01 -0.12 -0.11 -0.04 1.89 1.62 2djwH1 ILE 2 HG12 0.02 0.06 -0.07 -0.04 1.49 1.45 2djwH1 ILE 2 HG13 0.00 0.09 -0.24 -0.04 1.21 1.02 2djwH1 ILE 2 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 2djwH1 ILE 2 HD13 0.01 -0.04 -0.23 -0.04 0.88 0.58 2djwH1 THR 3 H -0.05 0.19 0.21 -0.55 8.28 8.08 2djwH1 THR 3 HA -0.13 0.33 0.97 -0.75 4.39 4.80 2djwH1 THR 3 HB -0.11 -0.07 0.13 -0.04 4.32 4.24 2djwH1 THR 3 HG23 -0.46 0.01 -0.05 -0.04 1.22 0.68 2djwH1 ALA 4 H -0.23 0.52 0.28 -0.55 8.40 8.43 2djwH1 ALA 4 HA -0.07 0.13 0.65 -0.75 4.34 4.29 2djwH1 ALA 4 HB3 -0.03 -0.01 -0.13 -0.04 1.41 1.20 2djwH1 PHE 5 H 0.24 0.67 0.26 -0.55 8.34 8.96 2djwH1 PHE 5 HA -0.01 0.25 0.95 -0.75 4.62 5.06 2djwH1 PHE 5 HB2 -0.03 -0.06 0.19 -0.04 3.15 3.21 2djwH1 PHE 5 HB3 -0.02 0.02 0.00 -0.04 3.06 3.03 2djwH1 PHE 5 HD2 -0.01 0.11 0.02 -0.04 7.28 7.36 2djwH1 PHE 5 HE2 -0.02 0.00 -0.06 -0.04 7.38 7.26 2djwH1 PHE 5 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 2djwH1 VAL 6 H 0.04 0.78 0.24 -0.55 8.24 8.76 2djwH1 VAL 6 HA -0.01 0.12 0.89 -0.75 4.13 4.38 2djwH1 VAL 6 HB 0.00 -0.03 0.11 -0.04 2.12 2.17 2djwH1 VAL 6 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.70 2djwH1 VAL 6 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 2djwH1 LEU 7 H -0.14 0.85 0.33 -0.55 8.37 8.86 2djwH1 LEU 7 HA -0.15 0.20 0.83 -0.75 4.35 4.47 2djwH1 LEU 7 HB2 -0.54 0.14 0.30 -0.04 1.64 1.50 2djwH1 LEU 7 HB3 -1.72 -0.03 -0.01 -0.04 1.64 -0.16 2djwH1 LEU 7 HG -0.28 0.02 -0.04 -0.04 1.64 1.30 2djwH1 LEU 7 HD13 -0.07 0.02 -0.16 -0.04 0.93 0.69 2djwH1 LEU 7 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.58 2djwH1 ILE 8 H 0.02 0.84 0.29 -0.55 8.25 8.86 2djwH1 ILE 8 HA 0.09 0.30 1.15 -0.75 4.18 4.97 2djwH1 ILE 8 HB 0.06 -0.05 0.04 -0.04 1.89 1.90 2djwH1 ILE 8 HG12 0.02 0.02 -0.16 -0.04 1.49 1.33 2djwH1 ILE 8 HG13 0.01 -0.05 -0.53 -0.04 1.21 0.59 2djwH1 ILE 8 HG23 0.06 -0.00 -0.26 -0.04 0.93 0.69 2djwH1 ILE 8 HD13 0.03 0.04 -0.22 -0.04 0.88 0.68 2djwH1 ARG 9 H 0.25 0.64 0.24 -0.55 8.46 9.03 2djwH1 ARG 9 HA 0.11 0.09 1.05 -0.75 4.34 4.83 2djwH1 ARG 9 HB2 -0.01 0.05 0.12 -0.04 1.90 2.03 2djwH1 ARG 9 HB3 0.06 -0.14 0.24 -0.04 1.80 1.92 2djwH1 ARG 9 HG2 -0.00 0.07 -0.08 -0.04 1.67 1.62 2djwH1 ARG 9 HG3 -0.04 0.02 0.11 -0.04 1.67 1.72 2djwH1 ARG 9 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.05 2djwH1 ARG 9 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 2djwH1 PRO 10 HA 0.03 0.17 0.91 -0.51 4.44 5.04 2djwH1 PRO 10 HB2 0.02 0.09 -0.07 -0.04 2.28 2.28 2djwH1 PRO 10 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 2djwH1 PRO 10 HG2 0.03 0.03 -0.10 -0.04 2.03 1.95 2djwH1 PRO 10 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 2djwH1 PRO 10 HD2 0.04 0.07 0.26 -0.04 3.68 4.00 2djwH1 PRO 10 HD3 0.08 0.33 0.15 -0.04 3.65 4.17 2djwH1 ARG 11 H 0.02 0.59 0.30 -0.55 8.46 8.82 2djwH1 ARG 11 HA 0.01 0.11 0.73 -0.75 4.34 4.43 2djwH1 ARG 11 HB2 0.01 0.13 0.20 -0.04 1.90 2.20 2djwH1 ARG 11 HB3 0.01 -0.11 0.14 -0.04 1.80 1.80 2djwH1 ARG 11 HG2 0.01 -0.15 0.11 -0.04 1.67 1.59 2djwH1 ARG 11 HG3 0.01 0.08 0.10 -0.04 1.67 1.81 2djwH1 ARG 11 HD2 0.01 -0.08 0.01 -0.04 3.22 3.11 2djwH1 ARG 11 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 2djwH1 GLY 12 H 0.00 0.18 0.16 -0.55 8.43 8.22 2djwH1 GLY 12 HA2 0.01 0.13 0.25 -0.51 4.01 3.88 2djwH1 GLY 12 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 2djwH1 ASN 13 H 0.01 0.07 -0.14 -0.55 8.53 7.92 2djwH1 ASN 13 HA 0.01 0.16 0.65 -0.75 4.76 4.82 2djwH1 ASN 13 HB2 0.01 0.04 0.04 -0.04 2.88 2.92 2djwH1 ASN 13 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 2djwH1 ASN 13 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 2djwH1 ASN 13 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 2djwH1 ARG 14 H 0.01 0.21 -0.26 -0.55 8.46 7.87 2djwH1 ARG 14 HA 0.01 0.06 0.45 -0.75 4.34 4.10 2djwH1 ARG 14 HB2 0.01 0.12 0.16 -0.04 1.90 2.15 2djwH1 ARG 14 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 2djwH1 ARG 14 HG2 0.01 -0.12 -0.02 -0.04 1.67 1.50 2djwH1 ARG 14 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 2djwH1 ARG 14 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2djwH1 ARG 14 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2djwH1 VAL 15 H 0.01 0.30 -0.45 -0.55 8.24 7.55 2djwH1 VAL 15 HA 0.02 0.01 0.23 -0.75 4.13 3.64 2djwH1 VAL 15 HB 0.02 -0.00 0.06 -0.04 2.12 2.16 2djwH1 VAL 15 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 2djwH1 VAL 15 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 2djwH1 GLN 16 H 0.01 0.20 -0.14 -0.55 8.47 8.00 2djwH1 GLN 16 HA 0.01 0.09 0.39 -0.75 4.36 4.09 2djwH1 GLN 16 HB2 0.01 0.00 0.08 -0.04 2.15 2.21 2djwH1 GLN 16 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2djwH1 GLN 16 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 2djwH1 GLN 16 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 2djwH1 GLN 16 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 2djwH1 GLN 16 HE22 0.01 0.01 0.00 -0.04 7.69 7.66 2djwH1 ALA 17 H 0.01 0.13 -0.25 -0.55 8.40 7.74 2djwH1 ALA 17 HA 0.00 0.07 0.53 -0.75 4.34 4.19 2djwH1 ALA 17 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2djwH1 LEU 18 H 0.01 0.68 0.08 -0.55 8.37 8.59 2djwH1 LEU 18 HA 0.01 0.01 0.31 -0.75 4.35 3.92 2djwH1 LEU 18 HB2 0.02 0.05 -0.00 -0.04 1.64 1.67 2djwH1 LEU 18 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.50 2djwH1 LEU 18 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 2djwH1 LEU 18 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.69 2djwH1 LEU 18 HD23 0.01 0.07 -0.15 -0.04 0.89 0.78 2djwH1 GLY 19 H 0.01 0.72 -0.15 -0.55 8.43 8.46 2djwH1 GLY 19 HA2 0.01 -0.03 0.34 -0.51 4.01 3.81 2djwH1 GLY 19 HA3 0.01 0.09 0.24 -0.51 4.01 3.84 2djwH1 GLU 20 H -0.00 0.46 -0.41 -0.55 8.60 8.11 2djwH1 GLU 20 HA -0.02 0.07 0.70 -0.75 4.29 4.29 2djwH1 GLU 20 HB2 -0.00 0.18 0.21 -0.04 2.09 2.43 2djwH1 GLU 20 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 2djwH1 GLU 20 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.28 2djwH1 GLU 20 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 2djwH1 ALA 21 H -0.00 0.42 -0.01 -0.55 8.40 8.26 2djwH1 ALA 21 HA -0.01 0.09 0.63 -0.75 4.34 4.30 2djwH1 ALA 21 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 2djwH1 ILE 22 H -0.00 0.42 -0.22 -0.55 8.25 7.91 2djwH1 ILE 22 HA -0.00 0.09 0.58 -0.75 4.18 4.09 2djwH1 ILE 22 HB -0.00 0.08 0.06 -0.04 1.89 1.98 2djwH1 ILE 22 HG12 0.01 0.40 -0.12 -0.04 1.49 1.73 2djwH1 ILE 22 HG13 0.02 -0.09 -0.17 -0.04 1.21 0.93 2djwH1 ILE 22 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.70 2djwH1 ILE 22 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2djwH1 ALA 23 H -0.02 0.33 -0.12 -0.55 8.40 8.05 2djwH1 ALA 23 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 2djwH1 ALA 23 HB3 -0.04 0.04 0.13 -0.04 1.41 1.51 2djwH1 GLU 24 H -0.01 0.10 -0.81 -0.55 8.60 7.33 2djwH1 GLU 24 HA -0.01 0.10 0.44 -0.75 4.29 4.06 2djwH1 GLU 24 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 2djwH1 GLU 24 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.04 2djwH1 GLU 24 HG2 -0.01 0.25 0.06 -0.04 2.34 2.60 2djwH1 GLU 24 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 2djwH1 LEU 25 H -0.01 0.38 -0.65 -0.55 8.37 7.54 2djwH1 LEU 25 HA -0.01 0.17 0.84 -0.75 4.35 4.61 2djwH1 LEU 25 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 2djwH1 LEU 25 HB3 -0.01 -0.12 0.10 -0.04 1.64 1.57 2djwH1 LEU 25 HG -0.01 0.17 -0.01 -0.04 1.64 1.76 2djwH1 LEU 25 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 2djwH1 LEU 25 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 2djwH1 PRO 26 HA -0.01 0.14 0.25 -0.51 4.44 4.31 2djwH1 PRO 26 HB2 -0.01 -0.02 -0.03 -0.04 2.28 2.18 2djwH1 PRO 26 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2djwH1 PRO 26 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 2djwH1 PRO 26 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 2djwH1 PRO 26 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 2djwH1 PRO 26 HD3 -0.01 0.23 0.26 -0.04 3.65 4.10 2djwH1 GLN 27 H -0.01 0.03 -0.44 -0.55 8.47 7.50 2djwH1 GLN 27 HA -0.02 0.27 0.75 -0.75 4.36 4.61 2djwH1 GLN 27 HB2 -0.02 -0.04 -0.01 -0.04 2.15 2.04 2djwH1 GLN 27 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 2djwH1 GLN 27 HG2 -0.01 -0.05 0.00 -0.04 2.40 2.29 2djwH1 GLN 27 HG3 -0.01 0.08 -0.14 -0.04 2.39 2.28 2djwH1 GLN 27 HE21 -0.01 0.04 -0.10 -0.04 6.97 6.86 2djwH1 GLN 27 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 2djwH1 VAL 28 H -0.02 0.41 -0.21 -0.55 8.24 7.87 2djwH1 VAL 28 HA -0.03 0.02 0.48 -0.75 4.13 3.86 2djwH1 VAL 28 HB -0.02 0.24 0.14 -0.04 2.12 2.44 2djwH1 VAL 28 HG13 -0.02 -0.04 -0.31 -0.04 0.97 0.56 2djwH1 VAL 28 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.74 2djwH1 ALA 29 H -0.03 0.38 0.39 -0.55 8.40 8.60 2djwH1 ALA 29 HA -0.02 0.07 0.49 -0.75 4.34 4.13 2djwH1 ALA 29 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 2djwH1 GLU 30 H -0.02 0.23 -0.06 -0.55 8.60 8.21 2djwH1 GLU 30 HA -0.11 0.08 0.39 -0.75 4.29 3.90 2djwH1 GLU 30 HB2 -0.24 -0.01 -0.02 -0.04 2.09 1.78 2djwH1 GLU 30 HB3 -0.05 0.18 0.18 -0.04 1.99 2.26 2djwH1 GLU 30 HG2 0.06 -0.07 -0.22 -0.04 2.34 2.06 2djwH1 GLU 30 HG3 0.27 -0.07 0.03 -0.04 2.34 2.52 2djwH1 VAL 31 H -0.15 0.23 0.15 -0.55 8.24 7.91 2djwH1 VAL 31 HA 0.04 0.30 1.25 -0.75 4.13 4.96 2djwH1 VAL 31 HB -0.01 -0.08 -0.02 -0.04 2.12 1.96 2djwH1 VAL 31 HG13 -0.05 -0.02 0.10 -0.04 0.97 0.96 2djwH1 VAL 31 HG23 0.03 0.01 -0.15 -0.04 0.95 0.79 2djwH1 TYR 32 H 0.21 0.57 0.39 -0.55 8.29 8.91 2djwH1 TYR 32 HA 0.02 0.18 0.97 -0.75 4.56 4.98 2djwH1 TYR 32 HB2 0.03 -0.05 0.02 -0.04 3.06 3.02 2djwH1 TYR 32 HB3 0.02 0.10 0.01 -0.04 2.98 3.08 2djwH1 TYR 32 HD2 0.03 0.03 -0.04 -0.04 7.15 7.13 2djwH1 TYR 32 HE2 0.02 0.00 -0.06 -0.04 6.85 6.78 2djwH1 SER 33 H 0.15 0.17 0.21 -0.55 8.46 8.44 2djwH1 SER 33 HA 0.08 0.29 1.00 -0.75 4.49 5.12 2djwH1 SER 33 HB2 0.06 -0.05 0.15 -0.04 3.95 4.06 2djwH1 SER 33 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 2djwH1 VAL 34 H 0.07 0.78 0.28 -0.55 8.24 8.82 2djwH1 VAL 34 HA 0.04 0.12 1.01 -0.75 4.13 4.54 2djwH1 VAL 34 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 2djwH1 VAL 34 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.65 2djwH1 VAL 34 HG23 0.06 0.05 -0.25 -0.04 0.95 0.78 2djwH1 THR 35 H 0.01 0.04 0.15 -0.55 8.28 7.93 2djwH1 THR 35 HA 0.02 0.11 0.66 -0.75 4.39 4.42 2djwH1 THR 35 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 2djwH1 THR 35 HG23 0.01 0.00 0.06 -0.04 1.22 1.24 2djwH1 GLY 36 H 0.01 0.08 0.15 -0.55 8.43 8.11 2djwH1 GLY 36 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 2djwH1 GLY 36 HA3 0.03 0.19 0.67 -0.51 4.01 4.39 2djwH1 PRO 37 HA -0.10 0.08 0.37 -0.51 4.44 4.29 2djwH1 PRO 37 HB2 -0.22 0.02 0.02 -0.04 2.28 2.07 2djwH1 PRO 37 HB3 -0.07 0.00 0.08 -0.04 2.02 1.99 2djwH1 PRO 37 HG2 0.14 0.05 -0.07 -0.04 2.03 2.11 2djwH1 PRO 37 HG3 0.04 0.03 0.03 -0.04 2.03 2.08 2djwH1 PRO 37 HD2 0.06 0.18 0.19 -0.04 3.68 4.08 2djwH1 PRO 37 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 2djwH1 TYR 38 H 0.10 0.23 -0.45 -0.55 8.29 7.62 2djwH1 TYR 38 HA 0.01 0.09 0.65 -0.75 4.56 4.56 2djwH1 TYR 38 HB2 0.01 -0.01 -0.08 -0.04 3.06 2.95 2djwH1 TYR 38 HB3 0.02 0.06 -0.17 -0.04 2.98 2.85 2djwH1 TYR 38 HD2 0.01 -0.05 -0.40 -0.04 7.15 6.68 2djwH1 TYR 38 HE2 0.01 -0.04 -0.22 -0.04 6.85 6.57 2djwH1 ASP 39 H 0.13 0.20 0.22 -0.55 8.40 8.40 2djwH1 ASP 39 HA 0.06 0.27 0.46 -0.75 4.63 4.67 2djwH1 ASP 39 HB2 0.06 0.01 0.20 -0.04 2.71 2.93 2djwH1 ASP 39 HB3 0.04 -0.04 0.08 -0.04 2.70 2.74 2djwH1 LEU 40 H 0.12 0.49 0.26 -0.55 8.37 8.69 2djwH1 LEU 40 HA 0.09 0.31 1.18 -0.75 4.35 5.17 2djwH1 LEU 40 HB2 0.06 -0.06 0.09 -0.04 1.64 1.70 2djwH1 LEU 40 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 2djwH1 LEU 40 HG 0.05 -0.10 -0.16 -0.04 1.64 1.39 2djwH1 LEU 40 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2djwH1 LEU 40 HD23 0.05 0.03 -0.03 -0.04 0.89 0.89 2djwH1 VAL 41 H 0.12 0.56 0.26 -0.55 8.24 8.63 2djwH1 VAL 41 HA 0.06 0.32 1.02 -0.75 4.13 4.78 2djwH1 VAL 41 HB 0.14 -0.05 0.08 -0.04 2.12 2.25 2djwH1 VAL 41 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 2djwH1 VAL 41 HG23 0.05 0.00 -0.20 -0.04 0.95 0.76 2djwH1 ALA 42 H 0.05 0.71 0.25 -0.55 8.40 8.87 2djwH1 ALA 42 HA 0.06 0.20 0.99 -0.75 4.34 4.83 2djwH1 ALA 42 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 2djwH1 LEU 43 H 0.08 0.61 0.19 -0.55 8.37 8.70 2djwH1 LEU 43 HA -0.13 0.14 0.96 -0.75 4.35 4.57 2djwH1 LEU 43 HB2 0.10 -0.02 0.14 -0.04 1.64 1.81 2djwH1 LEU 43 HB3 0.05 0.02 0.27 -0.04 1.64 1.94 2djwH1 LEU 43 HG -0.11 0.02 -0.14 -0.04 1.64 1.38 2djwH1 LEU 43 HD13 -0.45 0.02 0.01 -0.04 0.93 0.47 2djwH1 LEU 43 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2djwH1 VAL 44 H -0.15 0.66 0.38 -0.55 8.24 8.58 2djwH1 VAL 44 HA -0.05 0.19 0.69 -0.75 4.13 4.20 2djwH1 VAL 44 HB -0.07 0.01 0.06 -0.04 2.12 2.07 2djwH1 VAL 44 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.64 2djwH1 VAL 44 HG23 -0.03 -0.02 -0.23 -0.04 0.95 0.63 2djwH1 ARG 45 H -0.05 0.68 0.34 -0.55 8.46 8.89 2djwH1 ARG 45 HA -0.07 0.20 0.88 -0.75 4.34 4.61 2djwH1 ARG 45 HB2 -0.03 0.02 0.11 -0.04 1.90 1.95 2djwH1 ARG 45 HB3 -0.04 0.01 -0.02 -0.04 1.80 1.71 2djwH1 ARG 45 HG2 -0.05 -0.06 -0.23 -0.04 1.67 1.29 2djwH1 ARG 45 HG3 -0.04 -0.00 -0.05 -0.04 1.67 1.54 2djwH1 ARG 45 HD2 -0.06 0.00 -0.06 -0.04 3.22 3.07 2djwH1 ARG 45 HD3 -0.10 0.17 -0.04 -0.04 3.22 3.21 2djwH1 LEU 46 H -0.04 0.62 0.19 -0.55 8.37 8.60 2djwH1 LEU 46 HA -0.02 0.13 0.89 -0.75 4.35 4.59 2djwH1 LEU 46 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 2djwH1 LEU 46 HB3 -0.01 0.07 0.03 -0.04 1.64 1.68 2djwH1 LEU 46 HG -0.04 0.01 -0.36 -0.04 1.64 1.21 2djwH1 LEU 46 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2djwH1 LEU 46 HD23 -0.02 -0.03 -0.27 -0.04 0.89 0.53 2djwH1 LYS 47 H -0.01 0.07 0.19 -0.55 8.42 8.12 2djwH1 LYS 47 HA -0.01 0.21 0.71 -0.75 4.32 4.47 2djwH1 LYS 47 HB2 -0.01 0.08 0.09 -0.04 1.87 1.99 2djwH1 LYS 47 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.86 2djwH1 LYS 47 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2djwH1 LYS 47 HG3 -0.01 -0.06 -0.36 -0.04 1.46 0.99 2djwH1 LYS 47 HD2 -0.01 0.08 0.05 -0.04 1.69 1.77 2djwH1 LYS 47 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2djwH1 LYS 47 HE2 -0.00 -0.03 -0.11 -0.04 2.99 2.80 2djwH1 LYS 47 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 2djwH1 ASP 48 H -0.01 0.03 0.10 -0.55 8.40 7.98 2djwH1 ASP 48 HA -0.00 0.29 0.34 -0.75 4.63 4.50 2djwH1 ASP 48 HB2 -0.00 -0.15 0.21 -0.04 2.71 2.73 2djwH1 ASP 48 HB3 -0.00 0.23 0.06 -0.04 2.70 2.94 2djwH1 VAL 49 H 0.00 0.21 0.14 -0.55 8.24 8.04 2djwH1 VAL 49 HA 0.01 0.18 0.42 -0.75 4.13 3.99 2djwH1 VAL 49 HB 0.01 -0.01 0.13 -0.04 2.12 2.20 2djwH1 VAL 49 HG13 0.01 0.01 -0.08 -0.04 0.97 0.88 2djwH1 VAL 49 HG23 0.02 0.04 -0.01 -0.04 0.95 0.95 2djwH1 GLU 50 H 0.00 0.13 0.01 -0.55 8.60 8.20 2djwH1 GLU 50 HA 0.00 0.10 0.37 -0.75 4.29 4.00 2djwH1 GLU 50 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 2djwH1 GLU 50 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 2djwH1 GLU 50 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 2djwH1 GLU 50 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2djwH1 GLU 51 H -0.00 0.18 -0.83 -0.55 8.60 7.39 2djwH1 GLU 51 HA -0.00 0.07 0.43 -0.75 4.29 4.03 2djwH1 GLU 51 HB2 -0.01 -0.10 0.05 -0.04 2.09 1.99 2djwH1 GLU 51 HB3 -0.01 0.17 0.04 -0.04 1.99 2.15 2djwH1 GLU 51 HG2 -0.01 -0.03 0.15 -0.04 2.34 2.41 2djwH1 GLU 51 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 2djwH1 LEU 52 H -0.00 0.59 -0.36 -0.55 8.37 8.05 2djwH1 LEU 52 HA -0.00 0.09 0.61 -0.75 4.35 4.29 2djwH1 LEU 52 HB2 0.00 0.25 0.13 -0.04 1.64 1.98 2djwH1 LEU 52 HB3 0.00 -0.04 -0.08 -0.04 1.64 1.48 2djwH1 LEU 52 HG -0.00 0.05 -0.05 -0.04 1.64 1.60 2djwH1 LEU 52 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2djwH1 LEU 52 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 2djwH1 ASP 53 H 0.00 0.37 -0.10 -0.55 8.40 8.12 2djwH1 ASP 53 HA 0.00 -0.04 0.50 -0.75 4.63 4.34 2djwH1 ASP 53 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 2djwH1 ASP 53 HB3 0.00 0.16 0.16 -0.04 2.70 2.98 2djwH1 ASP 54 H -0.00 0.14 -0.35 -0.55 8.40 7.64 2djwH1 ASP 54 HA -0.00 0.08 0.31 -0.75 4.63 4.26 2djwH1 ASP 54 HB2 -0.00 0.16 0.11 -0.04 2.71 2.93 2djwH1 ASP 54 HB3 -0.00 0.06 -0.07 -0.04 2.70 2.64 2djwH1 VAL 55 H -0.00 0.30 -0.19 -0.55 8.24 7.80 2djwH1 VAL 55 HA -0.00 0.17 0.53 -0.75 4.13 4.07 2djwH1 VAL 55 HB -0.01 0.01 0.02 -0.04 2.12 2.09 2djwH1 VAL 55 HG13 -0.01 0.06 0.01 -0.04 0.97 0.99 2djwH1 VAL 55 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 2djwH1 VAL 56 H -0.00 0.59 -0.15 -0.55 8.24 8.13 2djwH1 VAL 56 HA 0.00 0.11 0.95 -0.75 4.13 4.45 2djwH1 VAL 56 HB 0.00 0.14 0.10 -0.04 2.12 2.32 2djwH1 VAL 56 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 2djwH1 VAL 56 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 2djwH1 THR 57 H 0.00 0.18 0.14 -0.55 8.28 8.05 2djwH1 THR 57 HA 0.01 0.06 0.27 -0.75 4.39 3.97 2djwH1 THR 57 HB 0.00 0.07 0.14 -0.04 4.32 4.49 2djwH1 THR 57 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2djwH1 GLN 58 H 0.00 0.64 0.01 -0.55 8.47 8.58 2djwH1 GLN 58 HA 0.00 0.13 0.57 -0.75 4.36 4.31 2djwH1 GLN 58 HB2 0.00 0.00 0.02 -0.04 2.15 2.13 2djwH1 GLN 58 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 2djwH1 GLN 58 HG2 0.00 -0.05 -0.02 -0.04 2.40 2.30 2djwH1 GLN 58 HG3 0.00 0.04 0.05 -0.04 2.39 2.44 2djwH1 GLN 58 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 2djwH1 GLN 58 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66 2djwH1 GLY 59 H 0.00 -0.13 -0.93 -0.55 8.43 6.82 2djwH1 GLY 59 HA2 0.00 0.17 0.72 -0.51 4.01 4.39 2djwH1 GLY 59 HA3 -0.00 0.04 0.21 -0.51 4.01 3.76 2djwH1 ILE 60 H 0.00 0.42 0.11 -0.55 8.25 8.24 2djwH1 ILE 60 HA 0.01 0.04 0.25 -0.75 4.18 3.72 2djwH1 ILE 60 HB 0.01 -0.03 0.17 -0.04 1.89 2.00 2djwH1 ILE 60 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 2djwH1 ILE 60 HG13 0.00 0.16 0.18 -0.04 1.21 1.51 2djwH1 ILE 60 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 2djwH1 ILE 60 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 2djwH1 LEU 61 H 0.01 0.63 -0.15 -0.55 8.37 8.31 2djwH1 LEU 61 HA 0.01 0.07 0.42 -0.75 4.35 4.11 2djwH1 LEU 61 HB2 0.01 0.18 0.06 -0.04 1.64 1.84 2djwH1 LEU 61 HB3 0.01 -0.02 0.12 -0.04 1.64 1.70 2djwH1 LEU 61 HG 0.01 -0.03 -0.13 -0.04 1.64 1.45 2djwH1 LEU 61 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 2djwH1 LEU 61 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.70 2djwH1 SER 62 H 0.01 0.45 -0.64 -0.55 8.46 7.74 2djwH1 SER 62 HA 0.01 0.09 0.75 -0.75 4.49 4.59 2djwH1 SER 62 HB2 0.00 -0.12 0.08 -0.04 3.95 3.88 2djwH1 SER 62 HB3 0.00 0.02 -0.16 -0.04 3.93 3.76 2djwH1 LEU 63 H 0.01 0.34 -0.21 -0.55 8.37 7.97 2djwH1 LEU 63 HA 0.01 0.08 0.71 -0.75 4.35 4.39 2djwH1 LEU 63 HB2 0.01 0.12 0.04 -0.04 1.64 1.77 2djwH1 LEU 63 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.50 2djwH1 LEU 63 HG 0.01 0.12 -0.10 -0.04 1.64 1.62 2djwH1 LEU 63 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 2djwH1 LEU 63 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 2djwH1 GLU 64 H 0.01 0.11 0.11 -0.55 8.60 8.28 2djwH1 GLU 64 HA 0.01 0.05 0.37 -0.75 4.29 3.97 2djwH1 GLU 64 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 2djwH1 GLU 64 HB3 0.01 -0.01 0.16 -0.04 1.99 2.10 2djwH1 GLU 64 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2djwH1 GLU 64 HG3 0.01 -0.05 -0.18 -0.04 2.34 2.08 2djwH1 GLY 65 H 0.01 0.20 0.18 -0.55 8.43 8.27 2djwH1 GLY 65 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 2djwH1 GLY 65 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 2djwH1 VAL 66 H 0.02 0.35 -0.10 -0.55 8.24 7.96 2djwH1 VAL 66 HA 0.03 0.03 0.90 -0.75 4.13 4.34 2djwH1 VAL 66 HB 0.03 -0.02 -0.15 -0.04 2.12 1.93 2djwH1 VAL 66 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 2djwH1 VAL 66 HG23 0.02 0.11 0.00 -0.04 0.95 1.04 2djwH1 GLU 67 H 0.04 0.59 0.33 -0.55 8.60 9.01 2djwH1 GLU 67 HA 0.02 0.08 0.50 -0.75 4.29 4.14 2djwH1 GLU 67 HB2 0.02 0.05 0.03 -0.04 2.09 2.15 2djwH1 GLU 67 HB3 0.01 -0.04 0.00 -0.04 1.99 1.93 2djwH1 GLU 67 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.09 2djwH1 GLU 67 HG3 0.02 0.00 -0.26 -0.04 2.34 2.06 2djwH1 ARG 68 H 0.07 0.41 0.27 -0.55 8.46 8.66 2djwH1 ARG 68 HA 0.07 0.20 0.87 -0.75 4.34 4.73 2djwH1 ARG 68 HB2 0.11 -0.07 0.02 -0.04 1.90 1.92 2djwH1 ARG 68 HB3 0.20 0.03 -0.07 -0.04 1.80 1.92 2djwH1 ARG 68 HG2 0.04 0.15 -0.38 -0.04 1.67 1.44 2djwH1 ARG 68 HG3 0.03 -0.03 -0.08 -0.04 1.67 1.55 2djwH1 ARG 68 HD2 0.09 -0.01 0.03 -0.04 3.22 3.28 2djwH1 ARG 68 HD3 0.05 0.06 0.13 -0.04 3.22 3.42 2djwH1 THR 69 H 0.08 0.28 0.18 -0.55 8.28 8.27 2djwH1 THR 69 HA 0.03 0.39 0.93 -0.75 4.39 4.99 2djwH1 THR 69 HB 0.03 0.00 -0.23 -0.04 4.32 4.08 2djwH1 THR 69 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.04 2djwH1 GLU 70 H -0.17 0.71 0.29 -0.55 8.60 8.89 2djwH1 GLU 70 HA -0.02 0.11 0.66 -0.75 4.29 4.28 2djwH1 GLU 70 HB2 -0.00 0.04 -0.06 -0.04 2.09 2.03 2djwH1 GLU 70 HB3 -0.36 -0.03 0.11 -0.04 1.99 1.66 2djwH1 GLU 70 HG2 -0.04 -0.01 -0.22 -0.04 2.34 2.02 2djwH1 GLU 70 HG3 0.00 0.01 0.04 -0.04 2.34 2.36 2djwH1 THR 71 H -0.01 0.19 0.08 -0.55 8.28 8.00 2djwH1 THR 71 HA 0.00 0.26 0.99 -0.75 4.39 4.89 2djwH1 THR 71 HB 0.02 -0.01 0.10 -0.04 4.32 4.38 2djwH1 THR 71 HG23 0.03 -0.01 -0.31 -0.04 1.22 0.88 2djwH1 LEU 72 H 0.07 0.74 0.32 -0.55 8.37 8.96 2djwH1 LEU 72 HA 0.07 0.12 0.81 -0.75 4.35 4.59 2djwH1 LEU 72 HB2 0.13 0.10 0.30 -0.04 1.64 2.12 2djwH1 LEU 72 HB3 0.11 -0.01 0.07 -0.04 1.64 1.77 2djwH1 LEU 72 HG -0.00 0.01 0.01 -0.04 1.64 1.61 2djwH1 LEU 72 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.73 2djwH1 LEU 72 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.74 2djwH1 LEU 73 H 0.10 0.22 0.04 -0.55 8.37 8.18 2djwH1 LEU 73 HA 0.07 0.10 0.85 -0.75 4.35 4.62 2djwH1 LEU 73 HB2 0.06 -0.06 -0.05 -0.04 1.64 1.55 2djwH1 LEU 73 HB3 0.11 -0.02 0.07 -0.04 1.64 1.75 2djwH1 LEU 73 HG 0.04 0.23 -0.08 -0.04 1.64 1.79 2djwH1 LEU 73 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 2djwH1 LEU 73 HD23 0.13 -0.03 -0.43 -0.04 0.89 0.51 2djwH1 ALA 74 H 0.04 0.57 0.27 -0.55 8.40 8.74 2djwH1 ALA 74 HA -0.06 -0.01 0.61 -0.75 4.34 4.13 2djwH1 ALA 74 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2djwH1 PHE 75 H -0.48 0.11 0.24 -0.55 8.34 7.65 2djwH1 PHE 75 HA -0.00 0.22 0.94 -0.75 4.62 5.02 2djwH1 PHE 75 HB2 -0.00 -0.01 0.11 -0.04 3.15 3.20 2djwH1 PHE 75 HB3 0.01 0.01 -0.03 -0.04 3.06 3.02 2djwH1 PHE 75 HD2 0.01 0.06 -0.14 -0.04 7.28 7.17 2djwH1 PHE 75 HE2 0.03 -0.00 -0.00 -0.04 7.38 7.36 2djwH1 PHE 75 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 2djwH1 ARG 76 H -0.46 0.12 0.13 -0.55 8.46 7.69 2djwH1 ARG 76 HA -0.08 0.15 0.56 -0.75 4.34 4.21 2djwH1 ARG 76 HB2 0.03 0.05 0.03 -0.04 1.90 1.98 2djwH1 ARG 76 HB3 -0.24 -0.07 0.04 -0.04 1.80 1.48 2djwH1 ARG 76 HG2 -0.76 0.08 -0.35 -0.04 1.67 0.60 2djwH1 ARG 76 HG3 -0.26 -0.01 0.10 -0.04 1.67 1.46 2djwH1 ARG 76 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.07 2djwH1 ARG 76 HD3 -0.18 -0.06 -0.04 -0.04 3.22 2.90 2djwH1 ALA 77 H -0.16 0.16 0.09 -0.55 8.40 7.94 2djwH1 ALA 77 HA -0.08 0.15 0.81 -0.75 4.34 4.45 2djwH1 ALA 77 HB3 -0.05 0.02 0.00 -0.04 1.41 1.34 2djwH1 TYR 78 H 0.11 0.23 0.05 -0.55 8.29 8.13 2djwH1 TYR 78 HA -0.01 0.20 0.73 -0.75 4.56 4.73 2djwH1 TYR 78 HB2 -0.01 -0.00 0.16 -0.04 3.06 3.17 2djwH1 TYR 78 HB3 -0.01 -0.00 0.05 -0.04 2.98 2.98 2djwH1 TYR 78 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.03 2djwH1 TYR 78 HE2 -0.04 -0.00 -0.06 -0.04 6.85 6.71 2djwH1 PRO 79 HA 0.03 0.12 0.31 -0.51 4.44 4.39 2djwH1 PRO 79 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 2djwH1 PRO 79 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2djwH1 PRO 79 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 2djwH1 PRO 79 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2djwH1 PRO 79 HD2 0.01 0.15 0.10 -0.04 3.68 3.90 2djwH1 PRO 79 HD3 -0.03 0.12 -0.16 -0.04 3.65 3.54