============================================================================= 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. PHE 20 1.000 -1.108 -70.931 -26.634 -99.200 -91.000 PHE 39 1.000 -20.477 -71.259 -26.432 -99.200 -91.000 HIS 40 0.900 -17.922 -73.537 -24.146 -99.200 -91.000 HIS 51 0.900 -16.906 -65.430 -18.784 -99.200 -91.000 PHE 54 1.000 -10.881 -73.643 -19.195 -99.200 -91.000 PHE 63 1.000 -9.193 -70.045 -34.444 -99.200 -91.000 PHE 73 1.000 -19.833 -71.781 -32.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wwqY1 GLY 6 HA2 0.00 -0.13 0.19 -0.51 4.01 3.56 2wwqY1 GLY 6 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 2wwqY1 GLY 7 H 0.00 -0.08 0.20 -0.55 8.43 8.01 2wwqY1 GLY 7 HA2 0.00 0.05 0.44 -0.51 4.01 3.99 2wwqY1 GLY 7 HA3 0.00 0.17 0.59 -0.51 4.01 4.27 2wwqY1 SER 8 H 0.00 -0.09 0.19 -0.55 8.46 8.01 2wwqY1 SER 8 HA 0.00 0.25 0.89 -0.75 4.49 4.88 2wwqY1 SER 8 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 2wwqY1 SER 8 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2wwqY1 THR 9 H 0.00 -0.27 0.25 -0.55 8.28 7.72 2wwqY1 THR 9 HA 0.00 0.19 0.52 -0.75 4.39 4.34 2wwqY1 THR 9 HB 0.00 0.06 -0.06 -0.04 4.32 4.28 2wwqY1 THR 9 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2wwqY1 ARG 10 H 0.00 0.02 0.16 -0.55 8.46 8.08 2wwqY1 ARG 10 HA 0.00 0.21 0.72 -0.75 4.34 4.52 2wwqY1 ARG 10 HB2 0.00 0.12 -0.02 -0.04 1.90 1.96 2wwqY1 ARG 10 HB3 0.00 0.10 0.01 -0.04 1.80 1.88 2wwqY1 ARG 10 HG2 0.00 -0.17 0.03 -0.04 1.67 1.49 2wwqY1 ARG 10 HG3 0.00 -0.04 0.03 -0.04 1.67 1.63 2wwqY1 ARG 10 HD2 0.00 0.07 -0.07 -0.04 3.22 3.18 2wwqY1 ARG 10 HD3 0.00 0.06 -0.05 -0.04 3.22 3.19 2wwqY1 ASN 11 H 0.00 0.35 0.12 -0.55 8.53 8.46 2wwqY1 ASN 11 HA 0.00 0.22 0.60 -0.75 4.76 4.83 2wwqY1 ASN 11 HB2 0.00 -0.01 -0.06 -0.04 2.88 2.77 2wwqY1 ASN 11 HB3 0.00 -0.12 0.16 -0.04 2.79 2.79 2wwqY1 ASN 11 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 2wwqY1 ASN 11 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 2wwqY1 GLY 12 H 0.00 0.13 0.14 -0.55 8.43 8.16 2wwqY1 GLY 12 HA2 0.01 0.15 0.41 -0.51 4.01 4.06 2wwqY1 GLY 12 HA3 0.01 0.05 0.36 -0.51 4.01 3.92 2wwqY1 ARG 13 H 0.00 -0.01 -0.03 -0.55 8.46 7.88 2wwqY1 ARG 13 HA 0.01 -0.02 0.18 -0.75 4.34 3.75 2wwqY1 ARG 13 HB2 0.00 0.16 -0.06 -0.04 1.90 1.96 2wwqY1 ARG 13 HB3 0.00 -0.00 0.12 -0.04 1.80 1.88 2wwqY1 ARG 13 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 2wwqY1 ARG 13 HG3 0.00 -0.16 -0.27 -0.04 1.67 1.21 2wwqY1 ARG 13 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 2wwqY1 ARG 13 HD3 0.00 0.00 -0.07 -0.04 3.22 3.12 2wwqY1 ASP 14 H 0.01 0.03 -0.28 -0.55 8.40 7.61 2wwqY1 ASP 14 HA 0.01 -0.04 0.72 -0.75 4.63 4.56 2wwqY1 ASP 14 HB2 0.01 0.21 -0.26 -0.04 2.71 2.63 2wwqY1 ASP 14 HB3 0.01 0.10 -0.10 -0.04 2.70 2.67 2wwqY1 SER 15 H 0.01 0.04 0.20 -0.55 8.46 8.17 2wwqY1 SER 15 HA 0.01 0.21 0.62 -0.75 4.49 4.58 2wwqY1 SER 15 HB2 0.01 -0.03 -0.03 -0.04 3.95 3.86 2wwqY1 SER 15 HB3 0.01 0.07 0.14 -0.04 3.93 4.10 2wwqY1 GLU 16 H 0.01 -0.09 0.13 -0.55 8.60 8.11 2wwqY1 GLU 16 HA 0.02 -0.09 0.30 -0.75 4.29 3.76 2wwqY1 GLU 16 HB2 0.02 0.04 0.08 -0.04 2.09 2.18 2wwqY1 GLU 16 HB3 0.02 0.04 -0.07 -0.04 1.99 1.93 2wwqY1 GLU 16 HG2 0.01 -0.13 0.15 -0.04 2.34 2.33 2wwqY1 GLU 16 HG3 0.01 0.07 0.06 -0.04 2.34 2.43 2wwqY1 ALA 17 H 0.02 -0.03 0.07 -0.55 8.40 7.92 2wwqY1 ALA 17 HA 0.03 -0.12 0.41 -0.75 4.34 3.91 2wwqY1 ALA 17 HB3 0.04 0.07 0.10 -0.04 1.41 1.57 2wwqY1 LYS 18 H 0.03 0.09 0.06 -0.55 8.42 8.04 2wwqY1 LYS 18 HA 0.03 0.18 0.51 -0.75 4.32 4.28 2wwqY1 LYS 18 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 2wwqY1 LYS 18 HB3 0.01 -0.21 0.18 -0.04 1.79 1.73 2wwqY1 LYS 18 HG2 0.02 0.17 -0.34 -0.04 1.46 1.26 2wwqY1 LYS 18 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 2wwqY1 LYS 18 HD2 0.02 -0.04 0.15 -0.04 1.69 1.78 2wwqY1 LYS 18 HD3 0.02 0.12 0.06 -0.04 1.68 1.84 2wwqY1 LYS 18 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2wwqY1 LYS 18 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2wwqY1 ARG 19 H 0.01 0.18 0.09 -0.55 8.46 8.19 2wwqY1 ARG 19 HA 0.02 -0.13 0.37 -0.75 4.34 3.84 2wwqY1 ARG 19 HB2 0.01 0.03 -0.13 -0.04 1.90 1.76 2wwqY1 ARG 19 HB3 0.04 -0.01 0.06 -0.04 1.80 1.85 2wwqY1 ARG 19 HG2 -0.00 0.05 0.01 -0.04 1.67 1.68 2wwqY1 ARG 19 HG3 0.01 -0.04 0.10 -0.04 1.67 1.70 2wwqY1 ARG 19 HD2 -0.01 -0.04 0.13 -0.04 3.22 3.25 2wwqY1 ARG 19 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2wwqY1 LEU 20 H -0.07 0.38 0.44 -0.55 8.37 8.57 2wwqY1 LEU 20 HA -0.12 0.12 0.70 -0.75 4.35 4.30 2wwqY1 LEU 20 HB2 -0.03 0.07 -0.24 -0.04 1.64 1.40 2wwqY1 LEU 20 HB3 -0.09 0.02 -0.04 -0.04 1.64 1.49 2wwqY1 LEU 20 HG -0.23 -0.07 0.12 -0.04 1.64 1.42 2wwqY1 LEU 20 HD13 -0.03 0.01 0.09 -0.04 0.93 0.96 2wwqY1 LEU 20 HD23 0.13 0.00 -0.02 -0.04 0.89 0.96 2wwqY1 GLY 21 H -0.34 0.18 0.18 -0.55 8.43 7.89 2wwqY1 GLY 21 HA2 -0.53 0.12 0.31 -0.51 4.01 3.40 2wwqY1 GLY 21 HA3 -1.79 0.09 0.32 -0.51 4.01 2.12 2wwqY1 VAL 22 H -0.12 -0.04 -0.21 -0.55 8.24 7.32 2wwqY1 VAL 22 HA 0.18 0.04 0.34 -0.75 4.13 3.93 2wwqY1 VAL 22 HB 0.20 0.05 -0.03 -0.04 2.12 2.30 2wwqY1 VAL 22 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 2wwqY1 VAL 22 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 2wwqY1 LYS 23 H 0.26 0.10 0.09 -0.55 8.42 8.31 2wwqY1 LYS 23 HA 0.15 0.08 0.39 -0.75 4.32 4.19 2wwqY1 LYS 23 HB2 0.15 -0.06 -0.06 -0.04 1.87 1.85 2wwqY1 LYS 23 HB3 0.07 0.16 0.17 -0.04 1.79 2.15 2wwqY1 LYS 23 HG2 0.07 0.06 0.09 -0.04 1.46 1.64 2wwqY1 LYS 23 HG3 0.07 -0.03 0.01 -0.04 1.46 1.47 2wwqY1 LYS 23 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2wwqY1 LYS 23 HD3 0.04 0.02 -0.29 -0.04 1.68 1.41 2wwqY1 LYS 23 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2wwqY1 LYS 23 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 2wwqY1 ARG 24 H 0.03 0.51 -0.61 -0.55 8.46 7.84 2wwqY1 ARG 24 HA 0.04 -0.01 0.62 -0.75 4.34 4.23 2wwqY1 ARG 24 HB2 0.03 0.05 -0.02 -0.04 1.90 1.92 2wwqY1 ARG 24 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 2wwqY1 ARG 24 HG2 0.04 -0.08 -0.02 -0.04 1.67 1.58 2wwqY1 ARG 24 HG3 0.07 0.23 -0.19 -0.04 1.67 1.74 2wwqY1 ARG 24 HD2 0.03 -0.05 0.09 -0.04 3.22 3.25 2wwqY1 ARG 24 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2wwqY1 PHE 25 H 0.16 0.14 0.04 -0.55 8.34 8.12 2wwqY1 PHE 25 HA 0.01 0.03 0.68 -0.75 4.62 4.59 2wwqY1 PHE 25 HB2 0.00 0.19 0.15 -0.04 3.15 3.45 2wwqY1 PHE 25 HB3 0.00 0.06 0.19 -0.04 3.06 3.28 2wwqY1 PHE 25 HD2 0.02 -0.00 0.09 -0.04 7.28 7.35 2wwqY1 PHE 25 HE2 0.02 -0.05 -0.13 -0.04 7.38 7.18 2wwqY1 PHE 25 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 2wwqY1 GLY 26 H -0.24 0.00 0.14 -0.55 8.43 7.79 2wwqY1 GLY 26 HA2 0.01 0.16 0.54 -0.51 4.01 4.21 2wwqY1 GLY 26 HA3 -0.15 -0.04 0.35 -0.51 4.01 3.66 2wwqY1 GLY 27 H -0.03 0.08 0.14 -0.55 8.43 8.07 2wwqY1 GLY 27 HA2 0.00 0.25 0.16 -0.51 4.01 3.91 2wwqY1 GLY 27 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.76 2wwqY1 GLU 28 H -0.05 0.03 -0.59 -0.55 8.60 7.44 2wwqY1 GLU 28 HA -0.02 0.15 0.46 -0.75 4.29 4.12 2wwqY1 GLU 28 HB2 -0.07 0.05 -0.11 -0.04 2.09 1.92 2wwqY1 GLU 28 HB3 -0.04 -0.08 0.09 -0.04 1.99 1.92 2wwqY1 GLU 28 HG2 -0.05 0.04 -0.02 -0.04 2.34 2.27 2wwqY1 GLU 28 HG3 -0.03 0.06 -0.11 -0.04 2.34 2.22 2wwqY1 SER 29 H -0.02 0.10 0.06 -0.55 8.46 8.06 2wwqY1 SER 29 HA 0.01 0.02 -0.27 -0.75 4.49 3.50 2wwqY1 SER 29 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 2wwqY1 SER 29 HB3 0.00 0.02 -0.03 -0.04 3.93 3.89 2wwqY1 VAL 30 H -0.01 0.14 -0.02 -0.55 8.24 7.80 2wwqY1 VAL 30 HA 0.10 0.28 0.73 -0.75 4.13 4.48 2wwqY1 VAL 30 HB -0.04 -0.05 -0.00 -0.04 2.12 1.98 2wwqY1 VAL 30 HG13 -0.05 0.08 -0.18 -0.04 0.97 0.78 2wwqY1 VAL 30 HG23 0.13 -0.01 -0.43 -0.04 0.95 0.60 2wwqY1 LEU 31 H 0.05 0.21 -0.01 -0.55 8.37 8.08 2wwqY1 LEU 31 HA -0.15 0.12 0.52 -0.75 4.35 4.08 2wwqY1 LEU 31 HB2 -0.01 0.03 0.15 -0.04 1.64 1.77 2wwqY1 LEU 31 HB3 -0.41 -0.00 0.11 -0.04 1.64 1.30 2wwqY1 LEU 31 HG -0.51 -0.10 0.05 -0.04 1.64 1.03 2wwqY1 LEU 31 HD13 -0.41 0.01 0.01 -0.04 0.93 0.50 2wwqY1 LEU 31 HD23 -0.10 0.03 -0.47 -0.04 0.89 0.31 2wwqY1 ALA 32 H 0.16 -0.10 0.20 -0.55 8.40 8.11 2wwqY1 ALA 32 HA 0.17 0.09 0.27 -0.75 4.34 4.12 2wwqY1 ALA 32 HB3 0.13 0.03 -0.04 -0.04 1.41 1.49 2wwqY1 GLY 33 H 0.24 -0.18 0.13 -0.55 8.43 8.07 2wwqY1 GLY 33 HA2 0.25 0.03 0.30 -0.51 4.01 4.07 2wwqY1 GLY 33 HA3 0.12 0.11 0.27 -0.51 4.01 4.00 2wwqY1 SER 34 H 0.08 0.57 0.22 -0.55 8.46 8.79 2wwqY1 SER 34 HA -0.02 0.19 1.00 -0.75 4.49 4.91 2wwqY1 SER 34 HB2 0.08 -0.04 0.14 -0.04 3.95 4.09 2wwqY1 SER 34 HB3 0.06 -0.10 0.16 -0.04 3.93 4.01 2wwqY1 ILE 35 H 0.05 0.22 0.10 -0.55 8.25 8.08 2wwqY1 ILE 35 HA 0.09 0.12 0.46 -0.75 4.18 4.10 2wwqY1 ILE 35 HB 0.06 -0.02 0.14 -0.04 1.89 2.03 2wwqY1 ILE 35 HG12 0.13 -0.04 -0.06 -0.04 1.49 1.48 2wwqY1 ILE 35 HG13 0.16 0.07 -0.20 -0.04 1.21 1.19 2wwqY1 ILE 35 HG23 0.08 -0.00 -0.01 -0.04 0.93 0.96 2wwqY1 ILE 35 HD13 0.09 -0.02 -0.01 -0.04 0.88 0.90 2wwqY1 ILE 36 H 0.06 0.05 -0.83 -0.55 8.25 6.98 2wwqY1 ILE 36 HA 0.04 0.13 0.61 -0.75 4.18 4.21 2wwqY1 ILE 36 HB 0.05 -0.04 -0.07 -0.04 1.89 1.79 2wwqY1 ILE 36 HG12 0.04 -0.08 -0.15 -0.04 1.49 1.26 2wwqY1 ILE 36 HG13 0.05 0.00 -0.14 -0.04 1.21 1.09 2wwqY1 ILE 36 HG23 0.03 0.02 -0.02 -0.04 0.93 0.92 2wwqY1 ILE 36 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 2wwqY1 VAL 37 H 0.04 0.47 0.22 -0.55 8.24 8.42 2wwqY1 VAL 37 HA 0.08 0.19 0.61 -0.75 4.13 4.26 2wwqY1 VAL 37 HB 0.05 -0.04 0.05 -0.04 2.12 2.14 2wwqY1 VAL 37 HG13 0.05 -0.00 -0.38 -0.04 0.97 0.60 2wwqY1 VAL 37 HG23 0.04 0.05 -0.03 -0.04 0.95 0.97 2wwqY1 ARG 38 H 0.09 0.32 0.21 -0.55 8.46 8.53 2wwqY1 ARG 38 HA 0.07 0.03 0.31 -0.75 4.34 4.00 2wwqY1 ARG 38 HB2 0.03 0.16 0.42 -0.04 1.90 2.47 2wwqY1 ARG 38 HB3 0.03 -0.04 0.24 -0.04 1.80 1.98 2wwqY1 ARG 38 HG2 0.04 -0.02 0.02 -0.04 1.67 1.66 2wwqY1 ARG 38 HG3 0.04 -0.03 -0.35 -0.04 1.67 1.29 2wwqY1 ARG 38 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 2wwqY1 ARG 38 HD3 0.02 0.00 -0.05 -0.04 3.22 3.16 2wwqY1 GLN 39 H 0.08 0.42 0.11 -0.55 8.47 8.53 2wwqY1 GLN 39 HA 0.01 0.17 0.53 -0.75 4.36 4.30 2wwqY1 GLN 39 HB2 0.01 -0.38 0.20 -0.04 2.15 1.93 2wwqY1 GLN 39 HB3 0.02 0.22 -0.08 -0.04 2.02 2.14 2wwqY1 GLN 39 HG2 0.03 0.03 -0.15 -0.04 2.40 2.26 2wwqY1 GLN 39 HG3 0.05 0.02 -0.45 -0.04 2.39 1.97 2wwqY1 GLN 39 HE21 0.07 -0.00 -0.18 -0.04 6.97 6.82 2wwqY1 GLN 39 HE22 0.09 0.16 -0.37 -0.04 7.69 7.52 2wwqY1 ARG 40 H -0.02 -0.53 0.30 -0.55 8.46 7.66 2wwqY1 ARG 40 HA -0.06 0.14 0.62 -0.75 4.34 4.28 2wwqY1 ARG 40 HB2 -0.27 0.10 -0.31 -0.04 1.90 1.38 2wwqY1 ARG 40 HB3 -0.14 -0.00 -0.10 -0.04 1.80 1.51 2wwqY1 ARG 40 HG2 -0.15 -0.01 0.08 -0.04 1.67 1.55 2wwqY1 ARG 40 HG3 -0.46 0.01 0.14 -0.04 1.67 1.32 2wwqY1 ARG 40 HD2 -0.99 0.04 -0.01 -0.04 3.22 2.21 2wwqY1 ARG 40 HD3 -0.24 -0.02 -0.04 -0.04 3.22 2.87 2wwqY1 GLY 41 H -0.03 -0.36 0.28 -0.55 8.43 7.77 2wwqY1 GLY 41 HA2 -0.05 0.40 0.76 -0.51 4.01 4.61 2wwqY1 GLY 41 HA3 -0.10 0.06 0.29 -0.51 4.01 3.75 2wwqY1 THR 42 H -0.01 -0.15 0.23 -0.55 8.28 7.80 2wwqY1 THR 42 HA -0.01 0.17 0.60 -0.75 4.39 4.39 2wwqY1 THR 42 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 2wwqY1 THR 42 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 2wwqY1 LYS 43 H 0.02 0.09 0.03 -0.55 8.42 8.00 2wwqY1 LYS 43 HA -0.00 0.10 0.59 -0.75 4.32 4.25 2wwqY1 LYS 43 HB2 0.05 0.01 -0.12 -0.04 1.87 1.76 2wwqY1 LYS 43 HB3 0.07 -0.09 -0.02 -0.04 1.79 1.71 2wwqY1 LYS 43 HG2 0.06 -0.05 -0.46 -0.04 1.46 0.97 2wwqY1 LYS 43 HG3 0.13 -0.01 -0.14 -0.04 1.46 1.40 2wwqY1 LYS 43 HD2 0.25 0.08 -0.43 -0.04 1.69 1.55 2wwqY1 LYS 43 HD3 0.09 0.02 -0.05 -0.04 1.68 1.70 2wwqY1 LYS 43 HE2 0.08 -0.03 -0.07 -0.04 2.99 2.92 2wwqY1 LYS 43 HE3 -0.03 0.06 -0.06 -0.04 2.99 2.92 2wwqY1 PHE 44 H -0.12 0.06 0.20 -0.55 8.34 7.92 2wwqY1 PHE 44 HA -0.20 0.21 0.61 -0.75 4.62 4.48 2wwqY1 PHE 44 HB2 -0.53 0.03 -0.16 -0.04 3.15 2.45 2wwqY1 PHE 44 HB3 -1.34 0.01 -0.04 -0.04 3.06 1.65 2wwqY1 PHE 44 HD2 -0.28 0.08 0.03 -0.04 7.28 7.08 2wwqY1 PHE 44 HE2 -0.12 0.00 0.03 -0.04 7.38 7.25 2wwqY1 PHE 44 HZ -0.17 -0.01 0.03 -0.04 7.32 7.13 2wwqY1 HIS 45 H -1.55 0.20 0.08 -0.55 8.41 6.60 2wwqY1 HIS 45 HA -0.24 0.12 0.29 -0.75 4.63 4.05 2wwqY1 HIS 45 HB2 -0.31 -0.06 -0.52 -0.04 3.26 2.33 2wwqY1 HIS 45 HB3 -0.35 -0.15 -0.28 -0.04 3.20 2.38 2wwqY1 HIS 45 HD2 -0.39 -0.08 -0.01 -0.04 6.97 6.44 2wwqY1 HIS 45 HE1 -0.13 -0.03 0.03 -0.04 7.75 7.57 2wwqY1 ALA 46 H -0.01 0.55 0.31 -0.55 8.40 8.70 2wwqY1 ALA 46 HA -0.01 0.05 0.53 -0.75 4.34 4.16 2wwqY1 ALA 46 HB3 0.18 0.03 -0.17 -0.04 1.41 1.41 2wwqY1 GLY 47 H 0.01 0.12 0.11 -0.55 8.43 8.12 2wwqY1 GLY 47 HA2 0.00 -0.01 0.42 -0.51 4.01 3.91 2wwqY1 GLY 47 HA3 -0.00 0.13 0.44 -0.51 4.01 4.07 2wwqY1 ALA 48 H 0.00 0.08 0.12 -0.55 8.40 8.05 2wwqY1 ALA 48 HA -0.00 0.02 0.28 -0.75 4.34 3.89 2wwqY1 ALA 48 HB3 -0.00 0.04 0.00 -0.04 1.41 1.40 2wwqY1 ASN 49 H -0.01 0.32 -0.10 -0.55 8.53 8.19 2wwqY1 ASN 49 HA -0.05 -0.06 0.47 -0.75 4.76 4.36 2wwqY1 ASN 49 HB2 -0.03 0.35 -0.72 -0.04 2.88 2.44 2wwqY1 ASN 49 HB3 -0.02 -0.10 -0.69 -0.04 2.79 1.94 2wwqY1 ASN 49 HD21 -0.05 -0.07 -0.20 -0.04 7.03 6.67 2wwqY1 ASN 49 HD22 -0.03 0.32 -0.01 -0.04 7.74 7.99 2wwqY1 VAL 50 H -0.27 -0.23 0.03 -0.55 8.24 7.22 2wwqY1 VAL 50 HA -0.23 0.15 0.64 -0.75 4.13 3.93 2wwqY1 VAL 50 HB -0.09 -0.02 -0.32 -0.04 2.12 1.65 2wwqY1 VAL 50 HG13 -0.12 0.05 -0.14 -0.04 0.97 0.72 2wwqY1 VAL 50 HG23 -0.17 0.02 0.03 -0.04 0.95 0.78 2wwqY1 GLY 51 H -0.56 0.01 0.14 -0.55 8.43 7.47 2wwqY1 GLY 51 HA2 -1.14 -0.30 0.46 -0.51 4.01 2.52 2wwqY1 GLY 51 HA3 -0.46 -0.02 0.28 -0.51 4.01 3.30 2wwqY1 CYS 52 H -0.21 0.01 -0.24 -0.55 8.50 7.51 2wwqY1 CYS 52 HA 0.06 -0.04 0.21 -0.75 4.58 4.06 2wwqY1 CYS 52 HB2 -0.19 -0.10 -0.20 -0.04 2.97 2.44 2wwqY1 CYS 52 HB3 -0.25 0.24 0.01 -0.04 2.97 2.93 2wwqY1 GLY 53 H 0.13 0.24 -0.18 -0.55 8.43 8.07 2wwqY1 GLY 53 HA2 0.31 0.16 0.43 -0.51 4.01 4.40 2wwqY1 GLY 53 HA3 0.16 -0.11 0.33 -0.51 4.01 3.88 2wwqY1 ARG 54 H -0.01 0.16 0.16 -0.55 8.46 8.22 2wwqY1 ARG 54 HA -0.11 0.15 0.45 -0.75 4.34 4.08 2wwqY1 ARG 54 HB2 -0.03 0.01 0.17 -0.04 1.90 2.01 2wwqY1 ARG 54 HB3 -0.06 -0.05 0.13 -0.04 1.80 1.78 2wwqY1 ARG 54 HG2 -0.05 0.01 -0.03 -0.04 1.67 1.57 2wwqY1 ARG 54 HG3 -0.04 0.04 0.10 -0.04 1.67 1.72 2wwqY1 ARG 54 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 2wwqY1 ARG 54 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2wwqY1 ASP 55 H -0.10 -0.03 -0.15 -0.55 8.40 7.57 2wwqY1 ASP 55 HA -0.24 0.32 0.99 -0.75 4.63 4.95 2wwqY1 ASP 55 HB2 -0.01 0.02 0.15 -0.04 2.71 2.83 2wwqY1 ASP 55 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 2wwqY1 HIS 56 H -0.21 0.09 -0.74 -0.55 8.41 7.01 2wwqY1 HIS 56 HA 0.04 0.08 0.10 -0.75 4.63 4.10 2wwqY1 HIS 56 HB2 0.04 0.17 0.08 -0.04 3.26 3.51 2wwqY1 HIS 56 HB3 0.05 -0.10 0.13 -0.04 3.20 3.23 2wwqY1 HIS 56 HD2 0.03 -0.03 -0.13 -0.04 6.97 6.79 2wwqY1 HIS 56 HE1 0.04 -0.02 0.00 -0.04 7.75 7.73 2wwqY1 THR 57 H 0.08 -0.08 -0.09 -0.55 8.28 7.65 2wwqY1 THR 57 HA 0.09 0.38 0.46 -0.75 4.39 4.57 2wwqY1 THR 57 HB 0.16 -0.15 0.11 -0.04 4.32 4.40 2wwqY1 THR 57 HG23 0.14 0.00 -0.21 -0.04 1.22 1.11 2wwqY1 LEU 58 H 0.06 0.49 0.31 -0.55 8.37 8.68 2wwqY1 LEU 58 HA -0.13 -0.24 0.57 -0.75 4.35 3.80 2wwqY1 LEU 58 HB2 0.03 0.12 0.30 -0.04 1.64 2.05 2wwqY1 LEU 58 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.58 2wwqY1 LEU 58 HG 0.05 0.29 0.23 -0.04 1.64 2.17 2wwqY1 LEU 58 HD13 0.05 -0.04 -0.01 -0.04 0.93 0.89 2wwqY1 LEU 58 HD23 0.03 -0.06 -0.08 -0.04 0.89 0.74 2wwqY1 PHE 59 H -0.48 -0.01 0.28 -0.55 8.34 7.57 2wwqY1 PHE 59 HA 0.03 0.10 0.28 -0.75 4.62 4.28 2wwqY1 PHE 59 HB2 -0.01 -0.00 -0.07 -0.04 3.15 3.03 2wwqY1 PHE 59 HB3 0.00 0.07 -0.18 -0.04 3.06 2.91 2wwqY1 PHE 59 HD2 -0.03 -0.03 -0.24 -0.04 7.28 6.94 2wwqY1 PHE 59 HE2 -0.05 0.04 -0.31 -0.04 7.38 7.03 2wwqY1 PHE 59 HZ -0.06 0.02 -0.13 -0.04 7.32 7.11 2wwqY1 ALA 60 H -0.17 -0.08 -0.05 -0.55 8.40 7.56 2wwqY1 ALA 60 HA -0.08 -0.02 0.36 -0.75 4.34 3.85 2wwqY1 ALA 60 HB3 0.04 0.03 0.27 -0.04 1.41 1.71 2wwqY1 LYS 61 H 0.01 0.19 0.41 -0.55 8.42 8.48 2wwqY1 LYS 61 HA 0.10 0.07 0.12 -0.75 4.32 3.86 2wwqY1 LYS 61 HB2 -0.01 -0.04 -0.04 -0.04 1.87 1.74 2wwqY1 LYS 61 HB3 -0.00 -0.06 -0.47 -0.04 1.79 1.21 2wwqY1 LYS 61 HG2 0.03 0.00 0.05 -0.04 1.46 1.50 2wwqY1 LYS 61 HG3 0.07 0.04 0.02 -0.04 1.46 1.55 2wwqY1 LYS 61 HD2 0.02 0.04 -0.11 -0.04 1.69 1.59 2wwqY1 LYS 61 HD3 0.00 -0.06 -0.18 -0.04 1.68 1.40 2wwqY1 LYS 61 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2wwqY1 LYS 61 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 2wwqY1 ALA 62 H 0.02 0.23 0.46 -0.55 8.40 8.56 2wwqY1 ALA 62 HA 0.01 0.03 0.35 -0.75 4.34 3.98 2wwqY1 ALA 62 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 2wwqY1 ASP 63 H 0.00 0.02 0.17 -0.55 8.40 8.04 2wwqY1 ASP 63 HA 0.00 0.40 -0.20 -0.75 4.63 4.08 2wwqY1 ASP 63 HB2 0.00 -0.08 0.03 -0.04 2.71 2.62 2wwqY1 ASP 63 HB3 -0.00 0.23 0.01 -0.04 2.70 2.90 2wwqY1 GLY 64 H -0.00 -0.15 -0.10 -0.55 8.43 7.64 2wwqY1 GLY 64 HA2 0.00 0.01 0.48 -0.51 4.01 3.99 2wwqY1 GLY 64 HA3 -0.00 0.08 0.23 -0.51 4.01 3.80 2wwqY1 LYS 65 H -0.00 0.05 0.17 -0.55 8.42 8.08 2wwqY1 LYS 65 HA 0.00 0.01 0.56 -0.75 4.32 4.13 2wwqY1 LYS 65 HB2 0.00 0.19 0.32 -0.04 1.87 2.34 2wwqY1 LYS 65 HB3 0.01 -0.06 0.20 -0.04 1.79 1.90 2wwqY1 LYS 65 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 2wwqY1 LYS 65 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 2wwqY1 LYS 65 HD2 0.00 -0.09 -0.07 -0.04 1.69 1.49 2wwqY1 LYS 65 HD3 -0.02 0.01 -0.38 -0.04 1.68 1.25 2wwqY1 LYS 65 HE2 0.01 0.29 0.21 -0.04 2.99 3.45 2wwqY1 LYS 65 HE3 0.02 -0.12 0.05 -0.04 2.99 2.90 2wwqY1 VAL 66 H -0.05 0.50 0.24 -0.55 8.24 8.37 2wwqY1 VAL 66 HA -0.21 0.15 0.77 -0.75 4.13 4.09 2wwqY1 VAL 66 HB -0.32 -0.13 0.04 -0.04 2.12 1.66 2wwqY1 VAL 66 HG13 -0.83 -0.05 0.03 -0.04 0.97 0.09 2wwqY1 VAL 66 HG23 -0.10 0.06 -0.14 -0.04 0.95 0.73 2wwqY1 LYS 67 H -0.25 0.33 0.46 -0.55 8.42 8.40 2wwqY1 LYS 67 HA 0.02 0.13 0.72 -0.75 4.32 4.43 2wwqY1 LYS 67 HB2 -0.03 -0.06 -0.17 -0.04 1.87 1.57 2wwqY1 LYS 67 HB3 -0.03 0.07 -0.05 -0.04 1.79 1.74 2wwqY1 LYS 67 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.31 2wwqY1 LYS 67 HG3 0.04 0.09 -0.10 -0.04 1.46 1.45 2wwqY1 LYS 67 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 2wwqY1 LYS 67 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 2wwqY1 LYS 67 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2wwqY1 LYS 67 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 2wwqY1 PHE 68 H -0.35 -0.10 0.34 -0.55 8.34 7.68 2wwqY1 PHE 68 HA 0.06 -0.20 0.53 -0.75 4.62 4.26 2wwqY1 PHE 68 HB2 0.03 0.13 0.26 -0.04 3.15 3.53 2wwqY1 PHE 68 HB3 0.05 0.10 0.33 -0.04 3.06 3.50 2wwqY1 PHE 68 HD2 0.02 0.12 -0.08 -0.04 7.28 7.30 2wwqY1 PHE 68 HE2 -0.00 -0.04 -0.03 -0.04 7.38 7.27 2wwqY1 PHE 68 HZ -0.02 -0.10 0.00 -0.04 7.32 7.15 2wwqY1 GLU 69 H 0.28 0.39 0.17 -0.55 8.60 8.90 2wwqY1 GLU 69 HA 0.11 -0.09 0.36 -0.75 4.29 3.91 2wwqY1 GLU 69 HB2 0.11 0.12 -0.45 -0.04 2.09 1.83 2wwqY1 GLU 69 HB3 0.04 0.06 -0.09 -0.04 1.99 1.96 2wwqY1 GLU 69 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 2wwqY1 GLU 69 HG3 0.03 -0.05 -0.04 -0.04 2.34 2.24 2wwqY1 VAL 70 H 0.07 -0.04 0.16 -0.55 8.24 7.88 2wwqY1 VAL 70 HA 0.15 -0.02 0.11 -0.75 4.13 3.62 2wwqY1 VAL 70 HB 0.11 -0.05 0.07 -0.04 2.12 2.21 2wwqY1 VAL 70 HG13 0.02 -0.04 -0.00 -0.04 0.97 0.91 2wwqY1 VAL 70 HG23 0.11 0.07 -0.34 -0.04 0.95 0.75 2wwqY1 LYS 71 H -0.55 0.38 0.14 -0.55 8.42 7.83 2wwqY1 LYS 71 HA -0.22 0.08 0.69 -0.75 4.32 4.13 2wwqY1 LYS 71 HB2 -1.12 -0.05 -0.09 -0.04 1.87 0.56 2wwqY1 LYS 71 HB3 -0.34 -0.13 0.03 -0.04 1.79 1.32 2wwqY1 LYS 71 HG2 -0.43 0.24 -0.35 -0.04 1.46 0.87 2wwqY1 LYS 71 HG3 -0.32 -0.11 -0.13 -0.04 1.46 0.86 2wwqY1 LYS 71 HD2 -0.13 -0.12 -0.03 -0.04 1.69 1.36 2wwqY1 LYS 71 HD3 -0.16 0.06 0.09 -0.04 1.68 1.63 2wwqY1 LYS 71 HE2 -0.10 0.26 -0.22 -0.04 2.99 2.88 2wwqY1 LYS 71 HE3 -0.08 -0.09 -0.09 -0.04 2.99 2.69 2wwqY1 GLY 72 H -0.12 -0.00 0.05 -0.55 8.43 7.81 2wwqY1 GLY 72 HA2 -0.03 -0.07 0.32 -0.51 4.01 3.72 2wwqY1 GLY 72 HA3 0.01 0.19 0.67 -0.51 4.01 4.38 2wwqY1 PRO 73 HA -0.00 -0.01 0.66 -0.51 4.44 4.57 2wwqY1 PRO 73 HB2 0.00 0.00 0.12 -0.04 2.28 2.36 2wwqY1 PRO 73 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.06 2wwqY1 PRO 73 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2wwqY1 PRO 73 HG3 -0.01 0.02 0.08 -0.04 2.03 2.09 2wwqY1 PRO 73 HD2 0.01 0.11 0.18 -0.04 3.68 3.93 2wwqY1 PRO 73 HD3 -0.01 0.05 0.15 -0.04 3.65 3.80 2wwqY1 LYS 74 H 0.00 0.03 0.04 -0.55 8.42 7.93 2wwqY1 LYS 74 HA 0.02 0.03 0.12 -0.75 4.32 3.74 2wwqY1 LYS 74 HB2 0.02 0.11 0.22 -0.04 1.87 2.17 2wwqY1 LYS 74 HB3 0.02 -0.13 0.18 -0.04 1.79 1.82 2wwqY1 LYS 74 HG2 0.01 -0.08 -0.17 -0.04 1.46 1.18 2wwqY1 LYS 74 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2wwqY1 LYS 74 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2wwqY1 LYS 74 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2wwqY1 LYS 74 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2wwqY1 LYS 74 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2wwqY1 ASN 75 H 0.06 0.02 -0.01 -0.55 8.53 8.04 2wwqY1 ASN 75 HA 0.04 -0.08 0.26 -0.75 4.76 4.23 2wwqY1 ASN 75 HB2 0.21 0.17 0.01 -0.04 2.88 3.24 2wwqY1 ASN 75 HB3 0.05 -0.12 -0.05 -0.04 2.79 2.63 2wwqY1 ASN 75 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.91 2wwqY1 ASN 75 HD22 0.08 -0.03 -0.06 -0.04 7.74 7.69 2wwqY1 ARG 76 H 0.01 0.06 0.12 -0.55 8.46 8.10 2wwqY1 ARG 76 HA -0.03 0.12 0.28 -0.75 4.34 3.95 2wwqY1 ARG 76 HB2 -0.38 0.09 0.01 -0.04 1.90 1.57 2wwqY1 ARG 76 HB3 -0.21 -0.12 -0.08 -0.04 1.80 1.34 2wwqY1 ARG 76 HG2 -0.14 0.01 -0.32 -0.04 1.67 1.18 2wwqY1 ARG 76 HG3 -0.57 -0.00 -0.14 -0.04 1.67 0.92 2wwqY1 ARG 76 HD2 -0.22 0.04 0.03 -0.04 3.22 3.03 2wwqY1 ARG 76 HD3 -0.13 -0.02 0.07 -0.04 3.22 3.09 2wwqY1 LYS 77 H 0.04 -0.32 0.18 -0.55 8.42 7.77 2wwqY1 LYS 77 HA 0.14 0.18 0.72 -0.75 4.32 4.61 2wwqY1 LYS 77 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 2wwqY1 LYS 77 HB3 0.06 0.08 0.11 -0.04 1.79 2.00 2wwqY1 LYS 77 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2wwqY1 LYS 77 HG3 0.08 0.05 -0.11 -0.04 1.46 1.43 2wwqY1 LYS 77 HD2 0.07 -0.02 0.20 -0.04 1.69 1.90 2wwqY1 LYS 77 HD3 0.01 0.02 0.09 -0.04 1.68 1.76 2wwqY1 LYS 77 HE2 0.01 -0.02 0.11 -0.04 2.99 3.05 2wwqY1 LYS 77 HE3 0.00 -0.00 0.10 -0.04 2.99 3.05 2wwqY1 PHE 78 H 0.05 -0.23 0.15 -0.55 8.34 7.75 2wwqY1 PHE 78 HA 0.11 -0.29 0.46 -0.75 4.62 4.14 2wwqY1 PHE 78 HB2 0.07 0.30 -0.58 -0.04 3.15 2.90 2wwqY1 PHE 78 HB3 0.06 0.08 -0.41 -0.04 3.06 2.75 2wwqY1 PHE 78 HD2 0.04 0.04 -0.29 -0.04 7.28 7.03 2wwqY1 PHE 78 HE2 0.09 0.16 -0.17 -0.04 7.38 7.42 2wwqY1 PHE 78 HZ 0.10 -0.03 -0.15 -0.04 7.32 7.21 2wwqY1 ILE 79 H 0.13 0.53 0.20 -0.55 8.25 8.56 2wwqY1 ILE 79 HA 0.21 0.09 0.96 -0.75 4.18 4.69 2wwqY1 ILE 79 HB 0.18 -0.03 -0.07 -0.04 1.89 1.92 2wwqY1 ILE 79 HG12 -0.16 0.05 -0.15 -0.04 1.49 1.19 2wwqY1 ILE 79 HG13 -0.39 -0.01 0.11 -0.04 1.21 0.88 2wwqY1 ILE 79 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.74 2wwqY1 ILE 79 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2wwqY1 SER 80 H -0.10 -0.07 0.30 -0.55 8.46 8.04 2wwqY1 SER 80 HA 0.01 0.44 1.02 -0.75 4.49 5.21 2wwqY1 SER 80 HB2 0.00 0.09 0.02 -0.04 3.95 4.02 2wwqY1 SER 80 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2wwqY1 ILE 81 H -0.03 0.66 0.32 -0.55 8.25 8.65 2wwqY1 ILE 81 HA -0.08 0.10 0.88 -0.75 4.18 4.32 2wwqY1 ILE 81 HB -0.03 0.22 0.19 -0.04 1.89 2.23 2wwqY1 ILE 81 HG12 -0.05 -0.09 -0.19 -0.04 1.49 1.11 2wwqY1 ILE 81 HG13 -0.03 -0.09 0.02 -0.04 1.21 1.07 2wwqY1 ILE 81 HG23 -0.02 0.02 -0.29 -0.04 0.93 0.60 2wwqY1 ILE 81 HD13 -0.07 0.00 -0.13 -0.04 0.88 0.64 2wwqY1 GLU 82 H -0.04 0.77 0.15 -0.55 8.60 8.93 2wwqY1 GLU 82 HA -0.02 0.06 0.68 -0.75 4.29 4.26 2wwqY1 GLU 82 HB2 -0.02 -0.01 -0.09 -0.04 2.09 1.93 2wwqY1 GLU 82 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 2wwqY1 GLU 82 HG2 -0.01 0.09 -0.22 -0.04 2.34 2.16 2wwqY1 GLU 82 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.25 2wwqY1 ALA 83 H -0.01 0.12 0.04 -0.55 8.40 8.01 2wwqY1 ALA 83 HA -0.00 -0.07 0.23 -0.75 4.34 3.74 2wwqY1 ALA 83 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2wwqY1 GLU 84 H -0.00 0.12 0.07 -0.55 8.60 8.24 2wwqY1 GLU 84 HA 0.00 0.29 0.77 -0.75 4.29 4.60 2wwqY1 GLU 84 HB2 0.00 0.05 -0.01 -0.04 2.09 2.09 2wwqY1 GLU 84 HB3 0.00 0.03 0.07 -0.04 1.99 2.06 2wwqY1 GLU 84 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2wwqY1 GLU 84 HG3 0.00 -0.06 -0.06 -0.04 2.34 2.18