============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 9 0.840 132.161 5.395 -74.490 -99.200 -91.000 PHE 30 1.000 110.956 4.897 -45.959 -99.200 -91.000 PHE 48 1.000 112.390 3.128 -38.568 -99.200 -91.000 PHE 55 1.000 117.711 1.062 -48.595 -99.200 -91.000 PHE 64 1.000 123.244 -8.097 -57.427 -99.200 -91.000 PHE 70 1.000 130.106 2.794 -61.290 -99.200 -91.000 PHE 74 1.000 134.588 5.712 -64.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wpdJ1 MET 1 HA -0.00 -0.18 0.26 -0.75 4.52 3.84 2wpdJ1 MET 1 HB2 -0.00 0.07 0.07 -0.04 2.15 2.25 2wpdJ1 MET 1 HB3 -0.01 -0.11 -0.05 -0.04 2.03 1.82 2wpdJ1 MET 1 HG2 -0.01 -0.04 0.04 -0.04 2.63 2.58 2wpdJ1 MET 1 HG3 -0.00 0.04 0.05 -0.04 2.56 2.60 2wpdJ1 MET 1 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 2wpdJ1 GLN 2 H 0.00 -0.15 0.19 -0.55 8.47 7.96 2wpdJ1 GLN 2 HA 0.01 0.22 0.74 -0.75 4.36 4.59 2wpdJ1 GLN 2 HB2 0.01 0.18 -0.14 -0.04 2.15 2.16 2wpdJ1 GLN 2 HB3 0.01 -0.06 0.06 -0.04 2.02 1.98 2wpdJ1 GLN 2 HG2 0.02 -0.04 -0.18 -0.04 2.40 2.15 2wpdJ1 GLN 2 HG3 0.02 0.04 0.07 -0.04 2.39 2.48 2wpdJ1 GLN 2 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2wpdJ1 GLN 2 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 2wpdJ1 LEU 3 H 0.00 0.12 0.22 -0.55 8.37 8.17 2wpdJ1 LEU 3 HA 0.01 0.16 0.53 -0.75 4.35 4.29 2wpdJ1 LEU 3 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.73 2wpdJ1 LEU 3 HB3 -0.00 0.07 0.07 -0.04 1.64 1.74 2wpdJ1 LEU 3 HG 0.00 -0.05 0.11 -0.04 1.64 1.66 2wpdJ1 LEU 3 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2wpdJ1 LEU 3 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 2wpdJ1 VAL 4 H -0.01 0.02 -0.02 -0.55 8.24 7.68 2wpdJ1 VAL 4 HA -0.02 0.16 0.56 -0.75 4.13 4.07 2wpdJ1 VAL 4 HB -0.02 0.01 0.08 -0.04 2.12 2.15 2wpdJ1 VAL 4 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2wpdJ1 VAL 4 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.89 2wpdJ1 LEU 5 H -0.02 -0.01 -0.44 -0.55 8.37 7.36 2wpdJ1 LEU 5 HA -0.11 0.15 0.45 -0.75 4.35 4.08 2wpdJ1 LEU 5 HB2 -0.03 0.01 -0.08 -0.04 1.64 1.50 2wpdJ1 LEU 5 HB3 0.00 0.10 0.01 -0.04 1.64 1.72 2wpdJ1 LEU 5 HG -0.14 -0.04 -0.05 -0.04 1.64 1.37 2wpdJ1 LEU 5 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 2wpdJ1 LEU 5 HD23 0.09 0.02 -0.03 -0.04 0.89 0.94 2wpdJ1 ALA 6 H 0.00 0.36 -0.23 -0.55 8.40 7.99 2wpdJ1 ALA 6 HA 0.16 0.07 0.45 -0.75 4.34 4.27 2wpdJ1 ALA 6 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 2wpdJ1 ALA 7 H -0.03 0.25 -0.45 -0.55 8.40 7.61 2wpdJ1 ALA 7 HA -0.01 0.01 0.51 -0.75 4.34 4.10 2wpdJ1 ALA 7 HB3 -0.03 0.06 0.10 -0.04 1.41 1.50 2wpdJ1 LYS 8 H -0.18 0.39 -0.50 -0.55 8.42 7.58 2wpdJ1 LYS 8 HA -0.14 0.04 0.56 -0.75 4.32 4.03 2wpdJ1 LYS 8 HB2 -0.58 0.14 0.18 -0.04 1.87 1.57 2wpdJ1 LYS 8 HB3 -0.30 0.32 0.19 -0.04 1.79 1.95 2wpdJ1 LYS 8 HG2 -0.13 -0.07 0.06 -0.04 1.46 1.27 2wpdJ1 LYS 8 HG3 -0.16 0.10 0.19 -0.04 1.46 1.55 2wpdJ1 LYS 8 HD2 -0.23 0.01 0.07 -0.04 1.69 1.49 2wpdJ1 LYS 8 HD3 -0.16 0.04 -0.03 -0.04 1.68 1.50 2wpdJ1 LYS 8 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.79 2wpdJ1 LYS 8 HE3 -0.08 -0.10 -0.18 -0.04 2.99 2.58 2wpdJ1 TYR 9 H -0.17 0.27 -0.16 -0.55 8.29 7.67 2wpdJ1 TYR 9 HA -0.06 0.15 0.64 -0.75 4.56 4.54 2wpdJ1 TYR 9 HB2 -0.03 0.08 0.13 -0.04 3.06 3.19 2wpdJ1 TYR 9 HB3 -0.04 -0.03 0.05 -0.04 2.98 2.92 2wpdJ1 TYR 9 HD2 -0.05 -0.02 0.04 -0.04 7.15 7.08 2wpdJ1 TYR 9 HE2 -0.06 -0.01 -0.02 -0.04 6.85 6.72 2wpdJ1 ILE 10 H 0.05 0.34 -0.03 -0.55 8.25 8.06 2wpdJ1 ILE 10 HA 0.03 0.07 0.47 -0.75 4.18 4.00 2wpdJ1 ILE 10 HB 0.01 0.04 0.12 -0.04 1.89 2.02 2wpdJ1 ILE 10 HG12 0.03 -0.02 0.04 -0.04 1.49 1.50 2wpdJ1 ILE 10 HG13 0.06 0.21 0.15 -0.04 1.21 1.59 2wpdJ1 ILE 10 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2wpdJ1 ILE 10 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 2wpdJ1 GLY 11 H -0.02 0.46 -0.24 -0.55 8.43 8.09 2wpdJ1 GLY 11 HA2 -0.01 0.03 0.47 -0.51 4.01 3.98 2wpdJ1 GLY 11 HA3 -0.03 0.14 0.29 -0.51 4.01 3.90 2wpdJ1 ALA 12 H -0.01 0.24 -0.54 -0.55 8.40 7.54 2wpdJ1 ALA 12 HA -0.05 0.07 0.54 -0.75 4.34 4.16 2wpdJ1 ALA 12 HB3 -0.04 0.06 0.10 -0.04 1.41 1.50 2wpdJ1 GLY 13 H -0.00 0.38 -0.19 -0.55 8.43 8.07 2wpdJ1 GLY 13 HA2 -0.02 0.08 0.51 -0.51 4.01 4.07 2wpdJ1 GLY 13 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 2wpdJ1 ILE 14 H -0.01 0.22 -0.45 -0.55 8.25 7.45 2wpdJ1 ILE 14 HA -0.01 0.13 0.74 -0.75 4.18 4.29 2wpdJ1 ILE 14 HB -0.01 0.10 0.08 -0.04 1.89 2.02 2wpdJ1 ILE 14 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.39 2wpdJ1 ILE 14 HG13 -0.00 0.30 0.08 -0.04 1.21 1.55 2wpdJ1 ILE 14 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2wpdJ1 ILE 14 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.79 2wpdJ1 SER 15 H -0.02 0.33 -0.20 -0.55 8.46 8.02 2wpdJ1 SER 15 HA -0.01 0.02 0.46 -0.75 4.49 4.21 2wpdJ1 SER 15 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 2wpdJ1 SER 15 HB3 -0.02 0.08 0.09 -0.04 3.93 4.04 2wpdJ1 THR 16 H -0.03 0.17 -0.73 -0.55 8.28 7.15 2wpdJ1 THR 16 HA -0.03 0.14 0.55 -0.75 4.39 4.30 2wpdJ1 THR 16 HB -0.02 -0.04 0.05 -0.04 4.32 4.26 2wpdJ1 THR 16 HG23 -0.05 0.06 0.02 -0.04 1.22 1.21 2wpdJ1 ILE 17 H -0.01 0.42 -0.28 -0.55 8.25 7.84 2wpdJ1 ILE 17 HA -0.00 0.07 0.46 -0.75 4.18 3.95 2wpdJ1 ILE 17 HB -0.00 0.16 0.13 -0.04 1.89 2.13 2wpdJ1 ILE 17 HG12 -0.01 -0.03 0.07 -0.04 1.49 1.48 2wpdJ1 ILE 17 HG13 -0.01 0.06 0.16 -0.04 1.21 1.38 2wpdJ1 ILE 17 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.88 2wpdJ1 ILE 17 HD13 -0.00 -0.00 0.08 -0.04 0.88 0.91 2wpdJ1 GLY 18 H -0.00 0.28 -0.42 -0.55 8.43 7.74 2wpdJ1 GLY 18 HA2 0.01 0.05 0.45 -0.51 4.01 4.01 2wpdJ1 GLY 18 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 2wpdJ1 LEU 19 H 0.00 0.44 -0.72 -0.55 8.37 7.54 2wpdJ1 LEU 19 HA 0.01 0.15 0.59 -0.75 4.35 4.35 2wpdJ1 LEU 19 HB2 -0.00 0.24 0.08 -0.04 1.64 1.91 2wpdJ1 LEU 19 HB3 0.00 -0.07 0.14 -0.04 1.64 1.67 2wpdJ1 LEU 19 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 2wpdJ1 LEU 19 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 2wpdJ1 LEU 19 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2wpdJ1 LEU 20 H 0.01 0.43 -0.31 -0.55 8.37 7.95 2wpdJ1 LEU 20 HA 0.01 0.07 0.55 -0.75 4.35 4.22 2wpdJ1 LEU 20 HB2 0.01 0.06 0.09 -0.04 1.64 1.75 2wpdJ1 LEU 20 HB3 0.01 -0.05 0.08 -0.04 1.64 1.63 2wpdJ1 LEU 20 HG 0.00 0.23 0.17 -0.04 1.64 2.00 2wpdJ1 LEU 20 HD13 0.00 -0.01 0.06 -0.04 0.93 0.95 2wpdJ1 LEU 20 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2wpdJ1 GLY 21 H 0.01 0.32 -0.29 -0.55 8.43 7.93 2wpdJ1 GLY 21 HA2 0.01 0.05 0.39 -0.51 4.01 3.96 2wpdJ1 GLY 21 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 2wpdJ1 ALA 22 H 0.01 0.28 -0.53 -0.55 8.40 7.61 2wpdJ1 ALA 22 HA 0.01 0.15 0.68 -0.75 4.34 4.42 2wpdJ1 ALA 22 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2wpdJ1 GLY 23 H 0.01 0.22 -0.14 -0.55 8.43 7.99 2wpdJ1 GLY 23 HA2 0.02 0.11 0.51 -0.51 4.01 4.14 2wpdJ1 GLY 23 HA3 0.01 0.06 0.34 -0.51 4.01 3.92 2wpdJ1 ILE 24 H 0.02 0.53 0.09 -0.55 8.25 8.34 2wpdJ1 ILE 24 HA 0.02 0.12 0.58 -0.75 4.18 4.15 2wpdJ1 ILE 24 HB 0.01 0.05 0.08 -0.04 1.89 2.00 2wpdJ1 ILE 24 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 2wpdJ1 ILE 24 HG13 0.01 0.01 0.08 -0.04 1.21 1.26 2wpdJ1 ILE 24 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.86 2wpdJ1 ILE 24 HD13 0.01 0.00 0.01 -0.04 0.88 0.85 2wpdJ1 GLY 25 H 0.02 0.20 -0.30 -0.55 8.43 7.81 2wpdJ1 GLY 25 HA2 0.03 0.01 0.42 -0.51 4.01 3.96 2wpdJ1 GLY 25 HA3 0.03 0.34 0.42 -0.51 4.01 4.28 2wpdJ1 ILE 26 H 0.05 0.36 -0.13 -0.55 8.25 7.98 2wpdJ1 ILE 26 HA 0.13 0.00 0.36 -0.75 4.18 3.91 2wpdJ1 ILE 26 HB 0.12 0.20 0.06 -0.04 1.89 2.24 2wpdJ1 ILE 26 HG12 0.09 -0.06 0.02 -0.04 1.49 1.50 2wpdJ1 ILE 26 HG13 0.05 0.00 0.12 -0.04 1.21 1.34 2wpdJ1 ILE 26 HG23 0.37 -0.02 -0.02 -0.04 0.93 1.22 2wpdJ1 ILE 26 HD13 0.12 0.00 -0.02 -0.04 0.88 0.93 2wpdJ1 ALA 27 H 0.05 0.18 -0.81 -0.55 8.40 7.28 2wpdJ1 ALA 27 HA 0.05 0.02 0.41 -0.75 4.34 4.06 2wpdJ1 ALA 27 HB3 0.02 0.11 0.13 -0.04 1.41 1.63 2wpdJ1 ILE 28 H 0.05 0.55 -0.03 -0.55 8.25 8.27 2wpdJ1 ILE 28 HA 0.04 0.02 0.43 -0.75 4.18 3.92 2wpdJ1 ILE 28 HB 0.03 0.11 0.17 -0.04 1.89 2.16 2wpdJ1 ILE 28 HG12 0.02 -0.05 0.05 -0.04 1.49 1.46 2wpdJ1 ILE 28 HG13 0.03 0.29 0.16 -0.04 1.21 1.64 2wpdJ1 ILE 28 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2wpdJ1 ILE 28 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 2wpdJ1 VAL 29 H 0.07 0.46 -0.13 -0.55 8.24 8.09 2wpdJ1 VAL 29 HA 0.02 0.02 0.39 -0.75 4.13 3.82 2wpdJ1 VAL 29 HB 0.10 0.08 0.05 -0.04 2.12 2.32 2wpdJ1 VAL 29 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2wpdJ1 VAL 29 HG23 0.04 0.07 0.00 -0.04 0.95 1.02 2wpdJ1 PHE 30 H 0.19 0.56 -0.20 -0.55 8.34 8.34 2wpdJ1 PHE 30 HA -0.06 0.03 0.55 -0.75 4.62 4.38 2wpdJ1 PHE 30 HB2 -0.02 0.14 0.14 -0.04 3.15 3.37 2wpdJ1 PHE 30 HB3 -0.02 0.06 0.07 -0.04 3.06 3.13 2wpdJ1 PHE 30 HD2 -0.09 -0.00 -0.07 -0.04 7.28 7.07 2wpdJ1 PHE 30 HE2 -0.15 -0.01 -0.02 -0.04 7.38 7.16 2wpdJ1 PHE 30 HZ -0.12 -0.01 -0.01 -0.04 7.32 7.14 2wpdJ1 ALA 31 H 0.14 0.57 -0.12 -0.55 8.40 8.44 2wpdJ1 ALA 31 HA 0.12 -0.01 0.44 -0.75 4.34 4.15 2wpdJ1 ALA 31 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 2wpdJ1 ALA 32 H 0.03 0.45 -0.33 -0.55 8.40 8.01 2wpdJ1 ALA 32 HA 0.01 0.03 0.44 -0.75 4.34 4.07 2wpdJ1 ALA 32 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 2wpdJ1 LEU 33 H -0.08 0.34 -0.27 -0.55 8.37 7.82 2wpdJ1 LEU 33 HA -0.08 0.02 0.46 -0.75 4.35 4.00 2wpdJ1 LEU 33 HB2 -0.28 0.02 0.13 -0.04 1.64 1.47 2wpdJ1 LEU 33 HB3 -0.34 0.22 0.14 -0.04 1.64 1.62 2wpdJ1 LEU 33 HG -0.16 -0.01 -0.13 -0.04 1.64 1.31 2wpdJ1 LEU 33 HD13 -0.09 -0.00 -0.05 -0.04 0.93 0.74 2wpdJ1 LEU 33 HD23 -0.70 -0.00 0.01 -0.04 0.89 0.16 2wpdJ1 ILE 34 H 0.02 0.33 -0.32 -0.55 8.25 7.73 2wpdJ1 ILE 34 HA 0.03 0.05 0.53 -0.75 4.18 4.04 2wpdJ1 ILE 34 HB 0.06 0.16 0.16 -0.04 1.89 2.23 2wpdJ1 ILE 34 HG12 0.14 -0.04 0.01 -0.04 1.49 1.56 2wpdJ1 ILE 34 HG13 0.19 0.18 0.07 -0.04 1.21 1.61 2wpdJ1 ILE 34 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 2wpdJ1 ILE 34 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.94 2wpdJ1 ASN 35 H 0.02 0.48 -0.08 -0.55 8.53 8.40 2wpdJ1 ASN 35 HA 0.02 0.07 0.55 -0.75 4.76 4.65 2wpdJ1 ASN 35 HB2 0.02 0.00 0.09 -0.04 2.88 2.95 2wpdJ1 ASN 35 HB3 0.01 0.06 0.09 -0.04 2.79 2.90 2wpdJ1 ASN 35 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2wpdJ1 ASN 35 HD22 0.01 0.02 -0.04 -0.04 7.74 7.68 2wpdJ1 GLY 36 H -0.00 0.17 -0.63 -0.55 8.43 7.43 2wpdJ1 GLY 36 HA2 0.00 0.12 0.71 -0.51 4.01 4.33 2wpdJ1 GLY 36 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 2wpdJ1 VAL 37 H 0.01 0.42 0.00 -0.55 8.24 8.12 2wpdJ1 VAL 37 HA 0.01 0.23 0.43 -0.75 4.13 4.04 2wpdJ1 VAL 37 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 2wpdJ1 VAL 37 HG13 0.03 0.05 0.10 -0.04 0.97 1.11 2wpdJ1 VAL 37 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 2wpdJ1 SER 38 H 0.01 0.23 -0.36 -0.55 8.46 7.80 2wpdJ1 SER 38 HA 0.01 0.11 0.54 -0.75 4.49 4.40 2wpdJ1 SER 38 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 2wpdJ1 SER 38 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 2wpdJ1 ARG 39 H 0.01 0.15 -0.62 -0.55 8.46 7.44 2wpdJ1 ARG 39 HA 0.01 0.16 0.82 -0.75 4.34 4.58 2wpdJ1 ARG 39 HB2 0.01 0.01 -0.06 -0.04 1.90 1.81 2wpdJ1 ARG 39 HB3 0.01 0.11 0.02 -0.04 1.80 1.89 2wpdJ1 ARG 39 HG2 0.00 -0.03 0.08 -0.04 1.67 1.68 2wpdJ1 ARG 39 HG3 0.01 -0.02 0.11 -0.04 1.67 1.73 2wpdJ1 ARG 39 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 2wpdJ1 ARG 39 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2wpdJ1 ASN 40 H 0.01 0.07 -0.36 -0.55 8.53 7.71 2wpdJ1 ASN 40 HA 0.01 0.10 0.65 -0.75 4.76 4.76 2wpdJ1 ASN 40 HB2 0.01 0.08 -0.12 -0.04 2.88 2.81 2wpdJ1 ASN 40 HB3 0.01 0.16 0.17 -0.04 2.79 3.09 2wpdJ1 ASN 40 HD21 0.00 -0.07 0.05 -0.04 7.03 6.98 2wpdJ1 ASN 40 HD22 0.00 0.13 0.12 -0.04 7.74 7.95 2wpdJ1 PRO 41 HA 0.01 0.15 0.33 -0.51 4.44 4.43 2wpdJ1 PRO 41 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.20 2wpdJ1 PRO 41 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2wpdJ1 PRO 41 HG2 0.01 -0.04 -0.01 -0.04 2.03 1.94 2wpdJ1 PRO 41 HG3 0.01 0.05 -0.00 -0.04 2.03 2.04 2wpdJ1 PRO 41 HD2 0.01 0.12 -0.05 -0.04 3.68 3.72 2wpdJ1 PRO 41 HD3 0.01 0.19 -0.15 -0.04 3.65 3.66 2wpdJ1 SER 42 H 0.01 0.01 -0.59 -0.55 8.46 7.34 2wpdJ1 SER 42 HA 0.00 0.03 0.35 -0.75 4.49 4.12 2wpdJ1 SER 42 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2wpdJ1 SER 42 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 2wpdJ1 ILE 43 H 0.01 0.15 0.01 -0.55 8.25 7.87 2wpdJ1 ILE 43 HA 0.01 -0.03 0.51 -0.75 4.18 3.91 2wpdJ1 ILE 43 HB 0.01 0.11 0.14 -0.04 1.89 2.11 2wpdJ1 ILE 43 HG12 0.01 -0.01 0.06 -0.04 1.49 1.51 2wpdJ1 ILE 43 HG13 0.01 0.03 0.02 -0.04 1.21 1.22 2wpdJ1 ILE 43 HG23 0.01 -0.04 -0.12 -0.04 0.93 0.75 2wpdJ1 ILE 43 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2wpdJ1 LYS 44 H 0.01 -0.01 0.26 -0.55 8.42 8.12 2wpdJ1 LYS 44 HA 0.05 0.19 0.87 -0.75 4.32 4.68 2wpdJ1 LYS 44 HB2 0.02 0.26 -0.14 -0.04 1.87 1.97 2wpdJ1 LYS 44 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.86 2wpdJ1 LYS 44 HG2 -0.01 -0.08 -0.18 -0.04 1.46 1.15 2wpdJ1 LYS 44 HG3 0.07 0.01 0.07 -0.04 1.46 1.57 2wpdJ1 LYS 44 HD2 0.01 0.10 0.01 -0.04 1.69 1.76 2wpdJ1 LYS 44 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 2wpdJ1 LYS 44 HE2 -0.13 -0.05 -0.02 -0.04 2.99 2.76 2wpdJ1 LYS 44 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 2wpdJ1 ASP 45 H -0.00 0.22 0.22 -0.55 8.40 8.29 2wpdJ1 ASP 45 HA -0.01 0.13 0.53 -0.75 4.63 4.53 2wpdJ1 ASP 45 HB2 -0.01 0.02 0.15 -0.04 2.71 2.82 2wpdJ1 ASP 45 HB3 -0.02 0.05 0.24 -0.04 2.70 2.92 2wpdJ1 THR 46 H 0.04 -0.10 -0.88 -0.55 8.28 6.78 2wpdJ1 THR 46 HA 0.02 0.27 0.95 -0.75 4.39 4.89 2wpdJ1 THR 46 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 2wpdJ1 THR 46 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 2wpdJ1 VAL 47 H 0.04 0.04 -0.01 -0.55 8.24 7.77 2wpdJ1 VAL 47 HA 0.00 0.16 0.70 -0.75 4.13 4.24 2wpdJ1 VAL 47 HB 0.01 0.09 0.04 -0.04 2.12 2.22 2wpdJ1 VAL 47 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 2wpdJ1 VAL 47 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 2wpdJ1 PHE 48 H 0.15 0.40 0.14 -0.55 8.34 8.48 2wpdJ1 PHE 48 HA -0.10 0.06 0.47 -0.75 4.62 4.30 2wpdJ1 PHE 48 HB2 -0.05 0.12 0.19 -0.04 3.15 3.36 2wpdJ1 PHE 48 HB3 -0.04 0.00 0.09 -0.04 3.06 3.07 2wpdJ1 PHE 48 HD2 -0.05 0.01 -0.20 -0.04 7.28 7.00 2wpdJ1 PHE 48 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 2wpdJ1 PHE 48 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2wpdJ1 PRO 49 HA 0.15 0.09 0.42 -0.51 4.44 4.59 2wpdJ1 PRO 49 HB2 0.05 0.05 -0.08 -0.04 2.28 2.26 2wpdJ1 PRO 49 HB3 0.07 0.05 0.03 -0.04 2.02 2.13 2wpdJ1 PRO 49 HG2 0.05 0.13 -0.13 -0.04 2.03 2.03 2wpdJ1 PRO 49 HG3 0.04 0.23 -0.11 -0.04 2.03 2.15 2wpdJ1 PRO 49 HD2 0.11 -0.16 -0.53 -0.04 3.68 3.06 2wpdJ1 PRO 49 HD3 0.13 0.15 -0.09 -0.04 3.65 3.80 2wpdJ1 MET 50 H 0.02 0.28 -0.29 -0.55 8.47 7.94 2wpdJ1 MET 50 HA 0.01 0.04 0.46 -0.75 4.52 4.28 2wpdJ1 MET 50 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.15 2wpdJ1 MET 50 HB3 0.01 0.05 0.11 -0.04 2.03 2.16 2wpdJ1 MET 50 HG2 -0.00 0.01 0.18 -0.04 2.63 2.78 2wpdJ1 MET 50 HG3 -0.03 0.06 -0.12 -0.04 2.56 2.44 2wpdJ1 MET 50 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 2wpdJ1 ALA 51 H -0.08 0.44 -0.34 -0.55 8.40 7.88 2wpdJ1 ALA 51 HA -0.10 0.02 0.43 -0.75 4.34 3.94 2wpdJ1 ALA 51 HB3 -0.33 0.07 0.13 -0.04 1.41 1.23 2wpdJ1 ILE 52 H -0.10 0.42 -0.23 -0.55 8.25 7.79 2wpdJ1 ILE 52 HA -0.02 0.03 0.48 -0.75 4.18 3.91 2wpdJ1 ILE 52 HB 0.04 0.17 0.12 -0.04 1.89 2.18 2wpdJ1 ILE 52 HG12 -0.14 -0.05 0.04 -0.04 1.49 1.30 2wpdJ1 ILE 52 HG13 -0.14 0.29 0.15 -0.04 1.21 1.47 2wpdJ1 ILE 52 HG23 0.07 -0.02 -0.02 -0.04 0.93 0.92 2wpdJ1 ILE 52 HD13 0.23 -0.02 -0.00 -0.04 0.88 1.05 2wpdJ1 LEU 53 H 0.02 0.33 -0.28 -0.55 8.37 7.89 2wpdJ1 LEU 53 HA 0.05 0.01 0.44 -0.75 4.35 4.10 2wpdJ1 LEU 53 HB2 0.02 0.23 0.17 -0.04 1.64 2.01 2wpdJ1 LEU 53 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 2wpdJ1 LEU 53 HG 0.03 0.22 0.10 -0.04 1.64 1.95 2wpdJ1 LEU 53 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2wpdJ1 LEU 53 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 2wpdJ1 GLY 54 H 0.02 0.46 -0.23 -0.55 8.43 8.14 2wpdJ1 GLY 54 HA2 0.02 0.01 0.46 -0.51 4.01 3.99 2wpdJ1 GLY 54 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 2wpdJ1 PHE 55 H 0.17 0.34 -0.45 -0.55 8.34 7.85 2wpdJ1 PHE 55 HA 0.02 0.02 0.48 -0.75 4.62 4.38 2wpdJ1 PHE 55 HB2 0.02 0.03 0.14 -0.04 3.15 3.29 2wpdJ1 PHE 55 HB3 0.00 0.31 0.25 -0.04 3.06 3.58 2wpdJ1 PHE 55 HD2 0.04 0.01 0.01 -0.04 7.28 7.30 2wpdJ1 PHE 55 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 2wpdJ1 PHE 55 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 2wpdJ1 ALA 56 H 0.08 0.42 -0.03 -0.55 8.40 8.33 2wpdJ1 ALA 56 HA -0.31 0.02 0.40 -0.75 4.34 3.70 2wpdJ1 ALA 56 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2wpdJ1 LEU 57 H -0.03 0.29 -0.49 -0.55 8.37 7.60 2wpdJ1 LEU 57 HA -0.02 0.06 0.54 -0.75 4.35 4.17 2wpdJ1 LEU 57 HB2 0.00 0.13 0.12 -0.04 1.64 1.85 2wpdJ1 LEU 57 HB3 0.00 -0.05 0.05 -0.04 1.64 1.61 2wpdJ1 LEU 57 HG 0.01 0.39 0.13 -0.04 1.64 2.13 2wpdJ1 LEU 57 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2wpdJ1 LEU 57 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2wpdJ1 SER 58 H -0.06 0.50 -0.08 -0.55 8.46 8.28 2wpdJ1 SER 58 HA -0.02 0.07 0.65 -0.75 4.49 4.44 2wpdJ1 SER 58 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 2wpdJ1 SER 58 HB3 -0.01 0.10 0.11 -0.04 3.93 4.09 2wpdJ1 GLU 59 H -0.26 0.47 -0.18 -0.55 8.60 8.08 2wpdJ1 GLU 59 HA -0.22 0.03 0.51 -0.75 4.29 3.86 2wpdJ1 GLU 59 HB2 -0.95 0.09 0.04 -0.04 2.09 1.23 2wpdJ1 GLU 59 HB3 -0.41 0.06 0.06 -0.04 1.99 1.66 2wpdJ1 GLU 59 HG2 -0.33 0.00 -0.04 -0.04 2.34 1.94 2wpdJ1 GLU 59 HG3 -0.22 -0.05 -0.05 -0.04 2.34 1.97 2wpdJ1 ALA 60 H -0.11 0.29 -0.59 -0.55 8.40 7.45 2wpdJ1 ALA 60 HA -0.32 0.05 0.42 -0.75 4.34 3.74 2wpdJ1 ALA 60 HB3 0.11 0.05 0.11 -0.04 1.41 1.64 2wpdJ1 THR 61 H 0.03 0.30 -0.16 -0.55 8.28 7.90 2wpdJ1 THR 61 HA 0.20 0.01 0.42 -0.75 4.39 4.27 2wpdJ1 THR 61 HB 0.05 0.05 0.12 -0.04 4.32 4.49 2wpdJ1 THR 61 HG23 0.07 0.01 0.07 -0.04 1.22 1.33 2wpdJ1 GLY 62 H -0.06 0.26 -0.73 -0.55 8.43 7.35 2wpdJ1 GLY 62 HA2 -0.01 0.07 0.61 -0.51 4.01 4.17 2wpdJ1 GLY 62 HA3 -0.04 0.04 0.29 -0.51 4.01 3.79 2wpdJ1 LEU 63 H -0.16 0.46 -0.21 -0.55 8.37 7.92 2wpdJ1 LEU 63 HA -0.07 0.17 0.92 -0.75 4.35 4.62 2wpdJ1 LEU 63 HB2 -0.52 0.05 0.21 -0.04 1.64 1.35 2wpdJ1 LEU 63 HB3 -0.24 -0.05 0.03 -0.04 1.64 1.35 2wpdJ1 LEU 63 HG -0.19 0.34 -0.06 -0.04 1.64 1.69 2wpdJ1 LEU 63 HD13 -0.21 -0.03 -0.06 -0.04 0.93 0.60 2wpdJ1 LEU 63 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 2wpdJ1 PHE 64 H -0.30 0.57 0.21 -0.55 8.34 8.27 2wpdJ1 PHE 64 HA 0.02 0.07 0.47 -0.75 4.62 4.42 2wpdJ1 PHE 64 HB2 -0.00 -0.00 0.16 -0.04 3.15 3.26 2wpdJ1 PHE 64 HB3 0.00 0.01 0.03 -0.04 3.06 3.06 2wpdJ1 PHE 64 HD2 -0.00 -0.02 -0.07 -0.04 7.28 7.14 2wpdJ1 PHE 64 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.31 2wpdJ1 PHE 64 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 2wpdJ1 CYS 65 H 0.14 0.32 -0.09 -0.55 8.50 8.32 2wpdJ1 CYS 65 HA 0.06 0.03 0.42 -0.75 4.58 4.33 2wpdJ1 CYS 65 HB2 0.03 0.09 -0.09 -0.04 2.97 2.96 2wpdJ1 CYS 65 HB3 0.02 0.23 0.09 -0.04 2.97 3.26 2wpdJ1 LEU 66 H 0.03 0.08 -0.92 -0.55 8.37 7.01 2wpdJ1 LEU 66 HA -0.06 0.08 0.52 -0.75 4.35 4.13 2wpdJ1 LEU 66 HB2 0.01 0.17 0.05 -0.04 1.64 1.84 2wpdJ1 LEU 66 HB3 0.05 0.13 0.12 -0.04 1.64 1.91 2wpdJ1 LEU 66 HG 0.30 -0.06 -0.12 -0.04 1.64 1.73 2wpdJ1 LEU 66 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 2wpdJ1 LEU 66 HD23 0.11 0.00 0.06 -0.04 0.89 1.02 2wpdJ1 MET 67 H 0.09 0.53 -0.05 -0.55 8.47 8.49 2wpdJ1 MET 67 HA 0.37 0.03 0.53 -0.75 4.52 4.70 2wpdJ1 MET 67 HB2 0.14 0.12 0.18 -0.04 2.15 2.54 2wpdJ1 MET 67 HB3 0.14 -0.06 0.05 -0.04 2.03 2.12 2wpdJ1 MET 67 HG2 0.13 -0.04 0.03 -0.04 2.63 2.71 2wpdJ1 MET 67 HG3 0.08 0.25 0.08 -0.04 2.56 2.93 2wpdJ1 MET 67 HE3 0.05 -0.01 -0.20 -0.04 2.10 1.91 2wpdJ1 VAL 68 H 0.06 0.39 -0.24 -0.55 8.24 7.90 2wpdJ1 VAL 68 HA 0.05 0.03 0.38 -0.75 4.13 3.83 2wpdJ1 VAL 68 HB 0.01 0.15 0.07 -0.04 2.12 2.31 2wpdJ1 VAL 68 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2wpdJ1 VAL 68 HG23 0.05 0.09 0.03 -0.04 0.95 1.08 2wpdJ1 SER 69 H -0.10 0.31 -0.43 -0.55 8.46 7.69 2wpdJ1 SER 69 HA -0.10 0.07 0.49 -0.75 4.49 4.20 2wpdJ1 SER 69 HB2 -0.22 -0.02 0.06 -0.04 3.95 3.72 2wpdJ1 SER 69 HB3 -0.17 0.07 0.07 -0.04 3.93 3.86 2wpdJ1 PHE 70 H -0.08 0.33 -0.22 -0.55 8.34 7.82 2wpdJ1 PHE 70 HA 0.10 0.02 0.59 -0.75 4.62 4.58 2wpdJ1 PHE 70 HB2 0.08 0.15 0.12 -0.04 3.15 3.45 2wpdJ1 PHE 70 HB3 0.16 -0.02 0.05 -0.04 3.06 3.21 2wpdJ1 PHE 70 HD2 0.27 -0.04 0.04 -0.04 7.28 7.50 2wpdJ1 PHE 70 HE2 0.12 -0.02 -0.03 -0.04 7.38 7.41 2wpdJ1 PHE 70 HZ 0.06 -0.02 -0.00 -0.04 7.32 7.32 2wpdJ1 LEU 71 H 0.11 0.45 -0.31 -0.55 8.37 8.08 2wpdJ1 LEU 71 HA 0.09 0.03 0.61 -0.75 4.35 4.32 2wpdJ1 LEU 71 HB2 0.05 0.15 0.10 -0.04 1.64 1.89 2wpdJ1 LEU 71 HB3 0.04 -0.08 0.20 -0.04 1.64 1.75 2wpdJ1 LEU 71 HG 0.12 0.32 0.04 -0.04 1.64 2.08 2wpdJ1 LEU 71 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.88 2wpdJ1 LEU 71 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2wpdJ1 LEU 72 H 0.00 0.11 -0.77 -0.55 8.37 7.16 2wpdJ1 LEU 72 HA -0.06 0.11 0.80 -0.75 4.35 4.44 2wpdJ1 LEU 72 HB2 -0.07 0.08 0.05 -0.04 1.64 1.66 2wpdJ1 LEU 72 HB3 -0.09 0.11 0.19 -0.04 1.64 1.81 2wpdJ1 LEU 72 HG -0.02 0.18 -0.27 -0.04 1.64 1.49 2wpdJ1 LEU 72 HD13 -0.04 -0.06 -0.24 -0.04 0.93 0.56 2wpdJ1 LEU 72 HD23 -0.04 0.03 0.02 -0.04 0.89 0.85 2wpdJ1 LEU 73 H -0.05 -0.07 -0.01 -0.55 8.37 7.69 2wpdJ1 LEU 73 HA -0.22 0.21 0.93 -0.75 4.35 4.52 2wpdJ1 LEU 73 HB2 -0.38 -0.04 0.17 -0.04 1.64 1.35 2wpdJ1 LEU 73 HB3 -0.67 -0.02 0.02 -0.04 1.64 0.93 2wpdJ1 LEU 73 HG -0.13 0.13 -0.06 -0.04 1.64 1.54 2wpdJ1 LEU 73 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.69 2wpdJ1 LEU 73 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 2wpdJ1 PHE 74 H 0.07 0.26 0.27 -0.55 8.34 8.38 2wpdJ1 PHE 74 HA 0.06 0.22 0.89 -0.75 4.62 5.03 2wpdJ1 PHE 74 HB2 0.13 -0.00 0.14 -0.04 3.15 3.38 2wpdJ1 PHE 74 HB3 0.05 -0.00 0.21 -0.04 3.06 3.27 2wpdJ1 PHE 74 HD2 0.26 0.02 0.02 -0.04 7.28 7.54 2wpdJ1 PHE 74 HE2 0.16 -0.01 -0.03 -0.04 7.38 7.46 2wpdJ1 PHE 74 HZ 0.09 -0.01 -0.03 -0.04 7.32 7.33 2wpdJ1 GLY 75 H 0.06 -0.09 -0.32 -0.55 8.43 7.53 2wpdJ1 GLY 75 HA2 0.08 0.20 0.87 -0.51 4.01 4.65 2wpdJ1 GLY 75 HA3 0.08 -0.11 0.36 -0.51 4.01 3.83 2wpdJ1 VAL 76 H 0.02 0.22 -0.06 -0.55 8.24 7.88 2wpdJ1 VAL 76 HA -0.01 0.17 0.22 -0.75 4.13 3.77 2wpdJ1 VAL 76 HB -0.02 0.20 -0.04 -0.04 2.12 2.22 2wpdJ1 VAL 76 HG13 -0.04 -0.02 0.01 -0.04 0.97 0.89 2wpdJ1 VAL 76 HG23 -0.06 -0.04 -0.35 -0.04 0.95 0.45