============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 4 1.040 28.938 46.563 15.668 -99.200 -91.000 TRP6 4 1.020 30.979 45.654 16.457 -99.200 -91.000 PHE 11 1.000 34.122 36.597 10.657 -99.200 -91.000 TYR 12 0.840 31.281 36.508 6.779 -99.200 -91.000 PHE 16 1.000 34.282 33.324 3.448 -99.200 -91.000 HIS 19 0.900 41.097 28.956 8.199 -99.200 -91.000 TYR 22 0.840 36.833 27.570 7.595 -99.200 -91.000 PHE 26 1.000 29.249 30.967 4.412 -99.200 -91.000 PHE 28 1.000 29.254 34.025 0.706 -99.200 -91.000 TYR 42 0.840 29.749 39.297 1.825 -99.200 -91.000 TYR 52 0.840 24.918 35.478 17.270 -99.200 -91.000 TRP 56 1.040 27.450 38.286 22.678 -99.200 -91.000 TRP6 56 1.020 29.132 39.820 23.293 -99.200 -91.000 HIS 70 0.900 27.166 28.892 12.425 -99.200 -91.000 PHE 80 1.000 31.287 29.313 14.950 -99.200 -91.000 HIS 81 0.900 38.523 27.203 19.835 -99.200 -91.000 HIS 94 0.900 36.609 48.411 10.056 -99.200 -91.000 HIS 101 0.900 34.767 38.386 26.927 -99.200 -91.000 HIS 109 0.900 25.507 27.260 24.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vyyA1 MET 0 HA -0.01 -0.07 0.20 -0.75 4.52 3.89 2vyyA1 MET 0 HB2 0.01 -0.03 -0.03 -0.04 2.15 2.06 2vyyA1 MET 0 HB3 0.04 -0.02 0.03 -0.04 2.03 2.03 2vyyA1 MET 0 HG2 0.02 0.00 0.05 -0.04 2.63 2.66 2vyyA1 MET 0 HG3 0.01 0.00 0.03 -0.04 2.56 2.57 2vyyA1 MET 0 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 2vyyA1 VAL 1 H -0.08 0.06 0.10 -0.55 8.24 7.77 2vyyA1 VAL 1 HA -0.27 0.11 0.38 -0.75 4.13 3.59 2vyyA1 VAL 1 HB -0.68 -0.06 0.10 -0.04 2.12 1.44 2vyyA1 VAL 1 HG13 -1.47 -0.01 -0.17 -0.04 0.97 -0.73 2vyyA1 VAL 1 HG23 -0.17 0.03 0.07 -0.04 0.95 0.85 2vyyA1 ASN 2 H -0.30 0.23 0.13 -0.55 8.53 8.05 2vyyA1 ASN 2 HA -0.10 0.15 0.54 -0.75 4.76 4.59 2vyyA1 ASN 2 HB2 -0.08 0.17 0.17 -0.04 2.88 3.10 2vyyA1 ASN 2 HB3 -0.13 0.01 0.26 -0.04 2.79 2.89 2vyyA1 ASN 2 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 2vyyA1 ASN 2 HD22 0.01 0.10 0.06 -0.04 7.74 7.87 2vyyA1 TRP 3 H -0.05 0.56 0.06 -0.55 7.97 7.99 2vyyA1 TRP 3 HA -0.05 0.07 0.35 -0.75 4.62 4.23 2vyyA1 TRP 3 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 2vyyA1 TRP 3 HB3 -0.01 -0.03 0.02 -0.04 3.23 3.18 2vyyA1 TRP 3 HD1 0.02 0.06 0.02 -0.04 7.22 7.27 2vyyA1 TRP 3 HE1 0.03 0.03 -0.01 -0.04 10.20 10.22 2vyyA1 TRP 3 HE3 -0.04 -0.10 -0.01 -0.04 7.59 7.39 2vyyA1 TRP 3 HZ2 0.06 0.03 -0.02 -0.04 7.44 7.47 2vyyA1 TRP 3 HZ3 -0.02 0.00 -0.07 -0.04 7.13 7.00 2vyyA1 TRP 3 HH2 0.04 0.22 -0.06 -0.04 7.19 7.34 2vyyA1 ALA 4 H 0.12 0.16 -0.18 -0.55 8.40 7.96 2vyyA1 ALA 4 HA 0.12 0.07 0.44 -0.75 4.34 4.21 2vyyA1 ALA 4 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 2vyyA1 ALA 5 H -0.04 0.18 -0.27 -0.55 8.40 7.73 2vyyA1 ALA 5 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2vyyA1 ALA 5 HB3 -0.09 0.06 0.09 -0.04 1.41 1.42 2vyyA1 VAL 6 H -0.20 0.39 -0.13 -0.55 8.24 7.74 2vyyA1 VAL 6 HA -0.27 0.12 0.35 -0.75 4.13 3.58 2vyyA1 VAL 6 HB 0.27 0.03 0.12 -0.04 2.12 2.50 2vyyA1 VAL 6 HG13 0.24 -0.01 -0.27 -0.04 0.97 0.89 2vyyA1 VAL 6 HG23 -0.30 0.07 -0.05 -0.04 0.95 0.63 2vyyA1 VAL 7 H 0.12 0.68 -0.12 -0.55 8.24 8.37 2vyyA1 VAL 7 HA 0.10 -0.02 0.37 -0.75 4.13 3.81 2vyyA1 VAL 7 HB 0.14 0.12 0.15 -0.04 2.12 2.49 2vyyA1 VAL 7 HG13 0.23 0.01 -0.08 -0.04 0.97 1.08 2vyyA1 VAL 7 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 2vyyA1 ASP 8 H 0.13 0.57 -0.16 -0.55 8.40 8.39 2vyyA1 ASP 8 HA 0.35 -0.03 0.45 -0.75 4.63 4.64 2vyyA1 ASP 8 HB2 0.11 0.14 0.17 -0.04 2.71 3.09 2vyyA1 ASP 8 HB3 0.12 -0.04 -0.01 -0.04 2.70 2.73 2vyyA1 ASP 9 H 0.10 0.60 -0.14 -0.55 8.40 8.42 2vyyA1 ASP 9 HA 0.08 -0.02 0.49 -0.75 4.63 4.43 2vyyA1 ASP 9 HB2 0.17 0.15 0.19 -0.04 2.71 3.18 2vyyA1 ASP 9 HB3 0.14 -0.06 0.05 -0.04 2.70 2.79 2vyyA1 PHE 10 H 0.17 0.65 -0.11 -0.55 8.34 8.50 2vyyA1 PHE 10 HA -0.09 0.03 0.36 -0.75 4.62 4.17 2vyyA1 PHE 10 HB2 -0.12 -0.02 0.05 -0.04 3.15 3.02 2vyyA1 PHE 10 HB3 -0.25 0.16 0.22 -0.04 3.06 3.15 2vyyA1 PHE 10 HD2 -0.67 0.01 -0.17 -0.04 7.28 6.41 2vyyA1 PHE 10 HE2 -0.41 0.04 -0.03 -0.04 7.38 6.94 2vyyA1 PHE 10 HZ -0.25 -0.01 -0.07 -0.04 7.32 6.95 2vyyA1 TYR 11 H -0.04 0.65 -0.08 -0.55 8.29 8.26 2vyyA1 TYR 11 HA -0.86 -0.03 0.38 -0.75 4.56 3.30 2vyyA1 TYR 11 HB2 0.13 0.12 0.12 -0.04 3.06 3.39 2vyyA1 TYR 11 HB3 0.05 -0.05 -0.00 -0.04 2.98 2.94 2vyyA1 TYR 11 HD2 -0.41 0.01 -0.05 -0.04 7.15 6.66 2vyyA1 TYR 11 HE2 0.07 -0.01 -0.08 -0.04 6.85 6.79 2vyyA1 GLN 12 H 0.02 0.53 -0.19 -0.55 8.47 8.29 2vyyA1 GLN 12 HA 0.05 -0.02 0.47 -0.75 4.36 4.09 2vyyA1 GLN 12 HB2 0.02 0.15 0.18 -0.04 2.15 2.45 2vyyA1 GLN 12 HB3 0.01 -0.06 0.00 -0.04 2.02 1.93 2vyyA1 GLN 12 HG2 0.04 0.23 0.05 -0.04 2.40 2.69 2vyyA1 GLN 12 HG3 0.02 -0.02 -0.03 -0.04 2.39 2.32 2vyyA1 GLN 12 HE21 -0.07 0.21 0.06 -0.04 6.97 7.12 2vyyA1 GLN 12 HE22 -0.07 -0.02 -0.01 -0.04 7.69 7.55 2vyyA1 GLU 13 H -0.08 0.68 -0.05 -0.55 8.60 8.61 2vyyA1 GLU 13 HA -0.04 0.00 0.43 -0.75 4.29 3.92 2vyyA1 GLU 13 HB2 -0.09 0.13 0.21 -0.04 2.09 2.31 2vyyA1 GLU 13 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.90 2vyyA1 GLU 13 HG2 0.01 0.15 0.08 -0.04 2.34 2.53 2vyyA1 GLU 13 HG3 0.03 -0.00 0.04 -0.04 2.34 2.36 2vyyA1 LEU 14 H -0.41 0.66 -0.10 -0.55 8.37 7.97 2vyyA1 LEU 14 HA -0.12 0.01 0.29 -0.75 4.35 3.78 2vyyA1 LEU 14 HB2 -0.98 0.05 0.06 -0.04 1.64 0.73 2vyyA1 LEU 14 HB3 -0.92 0.04 0.11 -0.04 1.64 0.82 2vyyA1 LEU 14 HG -0.01 -0.00 -0.19 -0.04 1.64 1.40 2vyyA1 LEU 14 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2vyyA1 LEU 14 HD23 -0.33 -0.01 -0.09 -0.04 0.89 0.41 2vyyA1 PHE 15 H -0.22 0.66 -0.12 -0.55 8.34 8.12 2vyyA1 PHE 15 HA 0.02 0.13 0.27 -0.75 4.62 4.29 2vyyA1 PHE 15 HB2 0.01 0.11 0.06 -0.04 3.15 3.29 2vyyA1 PHE 15 HB3 0.04 -0.05 0.04 -0.04 3.06 3.05 2vyyA1 PHE 15 HD2 0.11 0.05 -0.10 -0.04 7.28 7.29 2vyyA1 PHE 15 HE2 0.14 -0.01 -0.20 -0.04 7.38 7.26 2vyyA1 PHE 15 HZ -0.60 -0.02 -0.10 -0.04 7.32 6.56 2vyyA1 LYS 16 H 0.02 0.46 -0.28 -0.55 8.42 8.07 2vyyA1 LYS 16 HA 0.01 0.00 0.60 -0.75 4.32 4.17 2vyyA1 LYS 16 HB2 -0.00 0.00 0.14 -0.04 1.87 1.96 2vyyA1 LYS 16 HB3 -0.03 0.00 0.16 -0.04 1.79 1.88 2vyyA1 LYS 16 HG2 -0.04 0.01 -0.17 -0.04 1.46 1.21 2vyyA1 LYS 16 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 2vyyA1 LYS 16 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 2vyyA1 LYS 16 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2vyyA1 LYS 16 HE2 -0.03 0.05 0.00 -0.04 2.99 2.98 2vyyA1 LYS 16 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 2vyyA1 ALA 17 H -0.10 0.48 -0.17 -0.55 8.40 8.07 2vyyA1 ALA 17 HA -0.23 0.08 0.53 -0.75 4.34 3.96 2vyyA1 ALA 17 HB3 -0.30 -0.00 0.08 -0.04 1.41 1.15 2vyyA1 HIS 18 H -0.12 0.37 -0.23 -0.55 8.41 7.88 2vyyA1 HIS 18 HA -0.23 0.15 0.80 -0.75 4.63 4.59 2vyyA1 HIS 18 HB2 -0.91 0.06 0.19 -0.04 3.26 2.56 2vyyA1 HIS 18 HB3 -1.41 -0.11 0.12 -0.04 3.20 1.76 2vyyA1 HIS 18 HD2 -0.14 0.07 -0.02 -0.04 6.97 6.84 2vyyA1 HIS 18 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2vyyA1 PRO 19 HA 0.10 0.14 0.44 -0.51 4.44 4.61 2vyyA1 PRO 19 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2vyyA1 PRO 19 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2vyyA1 PRO 19 HG2 -0.02 0.01 0.05 -0.04 2.03 2.02 2vyyA1 PRO 19 HG3 -0.01 0.18 0.07 -0.04 2.03 2.22 2vyyA1 PRO 19 HD2 -0.05 0.04 0.08 -0.04 3.68 3.71 2vyyA1 PRO 19 HD3 -0.10 0.25 -0.49 -0.04 3.65 3.27 2vyyA1 GLU 20 H 0.03 0.15 -0.29 -0.55 8.60 7.95 2vyyA1 GLU 20 HA 0.06 0.08 0.35 -0.75 4.29 4.02 2vyyA1 GLU 20 HB2 0.08 0.04 0.08 -0.04 2.09 2.25 2vyyA1 GLU 20 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 2vyyA1 GLU 20 HG2 0.28 0.04 -0.27 -0.04 2.34 2.36 2vyyA1 GLU 20 HG3 0.13 0.03 -0.05 -0.04 2.34 2.42 2vyyA1 TYR 21 H 0.22 0.45 -0.31 -0.55 8.29 8.11 2vyyA1 TYR 21 HA 0.15 0.07 0.40 -0.75 4.56 4.42 2vyyA1 TYR 21 HB2 0.48 0.17 0.03 -0.04 3.06 3.71 2vyyA1 TYR 21 HB3 0.44 -0.05 -0.02 -0.04 2.98 3.30 2vyyA1 TYR 21 HD2 0.07 -0.03 -0.07 -0.04 7.15 7.08 2vyyA1 TYR 21 HE2 -0.17 0.00 -0.01 -0.04 6.85 6.64 2vyyA1 GLN 22 H 0.16 0.43 -0.32 -0.55 8.47 8.20 2vyyA1 GLN 22 HA -0.27 0.00 0.32 -0.75 4.36 3.65 2vyyA1 GLN 22 HB2 -0.65 0.01 0.12 -0.04 2.15 1.60 2vyyA1 GLN 22 HB3 -0.19 0.10 0.08 -0.04 2.02 1.96 2vyyA1 GLN 22 HG2 -0.29 -0.08 -0.13 -0.04 2.40 1.87 2vyyA1 GLN 22 HG3 -0.84 -0.06 -0.02 -0.04 2.39 1.43 2vyyA1 GLN 22 HE21 -0.04 0.51 0.03 -0.04 6.97 7.43 2vyyA1 GLN 22 HE22 0.04 0.33 0.04 -0.04 7.69 8.06 2vyyA1 ASN 23 H 0.05 0.38 -0.42 -0.55 8.53 7.99 2vyyA1 ASN 23 HA -0.05 -0.03 0.40 -0.75 4.76 4.32 2vyyA1 ASN 23 HB2 0.02 0.22 0.12 -0.04 2.88 3.21 2vyyA1 ASN 23 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.81 2vyyA1 ASN 23 HD21 0.01 -0.04 0.01 -0.04 7.03 6.96 2vyyA1 ASN 23 HD22 0.03 0.04 0.07 -0.04 7.74 7.84 2vyyA1 LYS 24 H 0.01 0.35 -0.44 -0.55 8.42 7.79 2vyyA1 LYS 24 HA -0.15 0.13 0.61 -0.75 4.32 4.16 2vyyA1 LYS 24 HB2 -0.28 0.10 0.09 -0.04 1.87 1.74 2vyyA1 LYS 24 HB3 -0.33 -0.02 0.14 -0.04 1.79 1.54 2vyyA1 LYS 24 HG2 -0.09 0.01 -0.00 -0.04 1.46 1.34 2vyyA1 LYS 24 HG3 -0.03 -0.03 0.00 -0.04 1.46 1.37 2vyyA1 LYS 24 HD2 -0.09 -0.10 0.02 -0.04 1.69 1.48 2vyyA1 LYS 24 HD3 -0.14 0.07 0.04 -0.04 1.68 1.61 2vyyA1 LYS 24 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 2vyyA1 LYS 24 HE3 -0.01 -0.10 -0.00 -0.04 2.99 2.84 2vyyA1 PHE 25 H -0.10 0.41 -0.35 -0.55 8.34 7.74 2vyyA1 PHE 25 HA -0.27 0.22 0.84 -0.75 4.62 4.66 2vyyA1 PHE 25 HB2 -1.22 0.18 0.00 -0.04 3.15 2.07 2vyyA1 PHE 25 HB3 -1.54 -0.23 0.03 -0.04 3.06 1.28 2vyyA1 PHE 25 HD2 -0.13 0.01 -0.00 -0.04 7.28 7.12 2vyyA1 PHE 25 HE2 0.26 -0.00 -0.10 -0.04 7.38 7.50 2vyyA1 PHE 25 HZ 0.28 -0.02 -0.09 -0.04 7.32 7.45 2vyyA1 GLY 26 H -0.07 0.14 0.12 -0.55 8.43 8.08 2vyyA1 GLY 26 HA2 -0.04 0.18 0.37 -0.51 4.01 4.01 2vyyA1 GLY 26 HA3 0.03 0.00 0.33 -0.51 4.01 3.87 2vyyA1 PHE 27 H -0.64 0.03 -0.45 -0.55 8.34 6.71 2vyyA1 PHE 27 HA 0.00 0.23 0.78 -0.75 4.62 4.87 2vyyA1 PHE 27 HB2 -0.04 0.04 0.12 -0.04 3.15 3.22 2vyyA1 PHE 27 HB3 0.03 -0.16 -0.02 -0.04 3.06 2.87 2vyyA1 PHE 27 HD2 -0.09 -0.04 -0.24 -0.04 7.28 6.86 2vyyA1 PHE 27 HE2 -0.43 0.02 -0.07 -0.04 7.38 6.85 2vyyA1 PHE 27 HZ -1.11 0.03 -0.06 -0.04 7.32 6.13 2vyyA1 LYS 28 H -0.14 0.39 -0.32 -0.55 8.42 7.80 2vyyA1 LYS 28 HA -0.12 0.01 0.34 -0.75 4.32 3.80 2vyyA1 LYS 28 HB2 -0.09 0.22 0.17 -0.04 1.87 2.12 2vyyA1 LYS 28 HB3 -0.06 -0.02 0.07 -0.04 1.79 1.75 2vyyA1 LYS 28 HG2 -0.03 -0.04 -0.27 -0.04 1.46 1.08 2vyyA1 LYS 28 HG3 -0.05 -0.10 -0.00 -0.04 1.46 1.26 2vyyA1 LYS 28 HD2 -0.05 0.27 0.13 -0.04 1.69 2.01 2vyyA1 LYS 28 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 2vyyA1 LYS 28 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2vyyA1 LYS 28 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.91 2vyyA1 GLY 29 H -0.05 0.12 0.08 -0.55 8.43 8.03 2vyyA1 GLY 29 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 2vyyA1 GLY 29 HA3 -0.01 0.10 0.26 -0.51 4.01 3.85 2vyyA1 VAL 30 H 0.02 0.41 -0.38 -0.55 8.24 7.73 2vyyA1 VAL 30 HA -0.00 0.04 0.35 -0.75 4.13 3.76 2vyyA1 VAL 30 HB 0.05 0.05 0.03 -0.04 2.12 2.21 2vyyA1 VAL 30 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.70 2vyyA1 VAL 30 HG23 0.06 0.02 -0.10 -0.04 0.95 0.88 2vyyA1 ALA 31 H -0.02 0.12 0.14 -0.55 8.40 8.10 2vyyA1 ALA 31 HA -0.02 0.10 0.42 -0.75 4.34 4.08 2vyyA1 ALA 31 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 2vyyA1 LEU 32 H -0.02 0.19 0.18 -0.55 8.37 8.17 2vyyA1 LEU 32 HA -0.06 0.11 0.35 -0.75 4.35 4.00 2vyyA1 LEU 32 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.68 2vyyA1 LEU 32 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 2vyyA1 LEU 32 HG 0.01 -0.00 0.09 -0.04 1.64 1.70 2vyyA1 LEU 32 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 2vyyA1 LEU 32 HD23 0.09 0.03 -0.03 -0.04 0.89 0.94 2vyyA1 GLY 33 H -0.04 0.08 -0.23 -0.55 8.43 7.70 2vyyA1 GLY 33 HA2 -0.04 0.11 0.34 -0.51 4.01 3.90 2vyyA1 GLY 33 HA3 -0.03 0.05 0.25 -0.51 4.01 3.77 2vyyA1 SER 34 H -0.07 0.44 -0.59 -0.55 8.46 7.69 2vyyA1 SER 34 HA -0.06 0.21 0.87 -0.75 4.49 4.76 2vyyA1 SER 34 HB2 -0.05 0.00 -0.04 -0.04 3.95 3.82 2vyyA1 SER 34 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 2vyyA1 LEU 35 H -0.20 0.42 -0.15 -0.55 8.37 7.89 2vyyA1 LEU 35 HA -0.30 0.02 0.28 -0.75 4.35 3.59 2vyyA1 LEU 35 HB2 -0.57 0.11 0.11 -0.04 1.64 1.25 2vyyA1 LEU 35 HB3 -1.61 -0.07 -0.02 -0.04 1.64 -0.09 2vyyA1 LEU 35 HG -0.23 0.10 -0.03 -0.04 1.64 1.44 2vyyA1 LEU 35 HD13 -0.23 0.00 -0.03 -0.04 0.93 0.63 2vyyA1 LEU 35 HD23 -0.36 -0.01 -0.05 -0.04 0.89 0.42 2vyyA1 LYS 36 H -0.19 0.17 -0.32 -0.55 8.42 7.52 2vyyA1 LYS 36 HA 0.06 0.05 0.30 -0.75 4.32 3.98 2vyyA1 LYS 36 HB2 -0.03 0.05 -0.02 -0.04 1.87 1.82 2vyyA1 LYS 36 HB3 0.03 0.02 0.03 -0.04 1.79 1.84 2vyyA1 LYS 36 HG2 0.08 -0.03 -0.04 -0.04 1.46 1.43 2vyyA1 LYS 36 HG3 -0.06 0.02 -0.02 -0.04 1.46 1.36 2vyyA1 LYS 36 HD2 0.04 0.03 -0.02 -0.04 1.69 1.69 2vyyA1 LYS 36 HD3 0.09 -0.02 -0.03 -0.04 1.68 1.68 2vyyA1 LYS 36 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 2vyyA1 LYS 36 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2vyyA1 GLY 37 H -0.06 0.42 -0.49 -0.55 8.43 7.76 2vyyA1 GLY 37 HA2 0.01 0.12 0.68 -0.51 4.01 4.31 2vyyA1 GLY 37 HA3 -0.01 -0.00 0.29 -0.51 4.01 3.78 2vyyA1 ASN 38 H -0.01 0.53 -0.28 -0.55 8.53 8.23 2vyyA1 ASN 38 HA 0.03 0.15 0.90 -0.75 4.76 5.08 2vyyA1 ASN 38 HB2 -0.01 0.09 0.00 -0.04 2.88 2.92 2vyyA1 ASN 38 HB3 -0.03 0.13 0.21 -0.04 2.79 3.06 2vyyA1 ASN 38 HD21 0.10 0.08 0.04 -0.04 7.03 7.21 2vyyA1 ASN 38 HD22 0.05 0.09 0.02 -0.04 7.74 7.86 2vyyA1 ALA 39 H 0.05 0.24 0.15 -0.55 8.40 8.29 2vyyA1 ALA 39 HA 0.05 0.11 0.29 -0.75 4.34 4.04 2vyyA1 ALA 39 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 2vyyA1 ALA 40 H 0.11 0.15 -0.10 -0.55 8.40 8.01 2vyyA1 ALA 40 HA 0.12 0.11 0.43 -0.75 4.34 4.24 2vyyA1 ALA 40 HB3 0.23 0.02 -0.07 -0.04 1.41 1.54 2vyyA1 TYR 41 H 0.14 0.14 -0.32 -0.55 8.29 7.69 2vyyA1 TYR 41 HA -0.52 -0.02 0.35 -0.75 4.56 3.62 2vyyA1 TYR 41 HB2 -0.94 -0.05 0.07 -0.04 3.06 2.10 2vyyA1 TYR 41 HB3 -0.28 0.33 0.16 -0.04 2.98 3.14 2vyyA1 TYR 41 HD2 -0.91 0.08 -0.16 -0.04 7.15 6.11 2vyyA1 TYR 41 HE2 -0.20 0.01 -0.10 -0.04 6.85 6.52 2vyyA1 LYS 42 H 0.05 0.56 -0.14 -0.55 8.42 8.34 2vyyA1 LYS 42 HA -0.10 -0.01 0.33 -0.75 4.32 3.80 2vyyA1 LYS 42 HB2 0.03 0.08 0.12 -0.04 1.87 2.06 2vyyA1 LYS 42 HB3 0.02 -0.04 0.02 -0.04 1.79 1.74 2vyyA1 LYS 42 HG2 0.10 -0.04 0.03 -0.04 1.46 1.50 2vyyA1 LYS 42 HG3 0.10 0.26 -0.04 -0.04 1.46 1.74 2vyyA1 LYS 42 HD2 0.04 -0.06 -0.06 -0.04 1.69 1.56 2vyyA1 LYS 42 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.66 2vyyA1 LYS 42 HE2 0.05 0.05 -0.36 -0.04 2.99 2.69 2vyyA1 LYS 42 HE3 0.04 -0.12 -0.39 -0.04 2.99 2.48 2vyyA1 THR 43 H -0.00 0.47 -0.22 -0.55 8.28 7.98 2vyyA1 THR 43 HA 0.00 0.04 0.40 -0.75 4.39 4.08 2vyyA1 THR 43 HB 0.05 0.10 0.16 -0.04 4.32 4.58 2vyyA1 THR 43 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 2vyyA1 GLN 44 H -0.03 0.48 -0.09 -0.55 8.47 8.28 2vyyA1 GLN 44 HA 0.07 0.00 0.45 -0.75 4.36 4.12 2vyyA1 GLN 44 HB2 0.23 0.00 0.11 -0.04 2.15 2.45 2vyyA1 GLN 44 HB3 -0.08 0.00 0.17 -0.04 2.02 2.07 2vyyA1 GLN 44 HG2 0.13 -0.01 -0.05 -0.04 2.40 2.43 2vyyA1 GLN 44 HG3 -0.09 -0.02 -0.28 -0.04 2.39 1.96 2vyyA1 GLN 44 HE21 0.31 0.02 -0.04 -0.04 6.97 7.22 2vyyA1 GLN 44 HE22 0.39 -0.03 -0.08 -0.04 7.69 7.93 2vyyA1 ALA 45 H -0.48 0.83 -0.01 -0.55 8.40 8.20 2vyyA1 ALA 45 HA 0.05 -0.00 0.45 -0.75 4.34 4.08 2vyyA1 ALA 45 HB3 -0.45 0.03 0.04 -0.04 1.41 0.98 2vyyA1 GLY 46 H -0.06 0.56 -0.23 -0.55 8.43 8.16 2vyyA1 GLY 46 HA2 0.03 -0.02 0.40 -0.51 4.01 3.91 2vyyA1 GLY 46 HA3 0.02 0.12 0.31 -0.51 4.01 3.95 2vyyA1 LYS 47 H 0.04 0.44 -0.19 -0.55 8.42 8.16 2vyyA1 LYS 47 HA 0.07 0.03 0.48 -0.75 4.32 4.15 2vyyA1 LYS 47 HB2 0.10 0.08 0.14 -0.04 1.87 2.15 2vyyA1 LYS 47 HB3 0.10 -0.05 0.02 -0.04 1.79 1.82 2vyyA1 LYS 47 HG2 0.06 -0.04 0.02 -0.04 1.46 1.46 2vyyA1 LYS 47 HG3 0.05 0.23 0.08 -0.04 1.46 1.78 2vyyA1 LYS 47 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.64 2vyyA1 LYS 47 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 2vyyA1 LYS 47 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.97 2vyyA1 LYS 47 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 2vyyA1 THR 48 H 0.12 0.51 -0.14 -0.55 8.28 8.22 2vyyA1 THR 48 HA 0.14 0.01 0.48 -0.75 4.39 4.27 2vyyA1 THR 48 HB 0.22 0.09 0.15 -0.04 4.32 4.74 2vyyA1 THR 48 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 2vyyA1 VAL 49 H 0.09 0.69 -0.06 -0.55 8.24 8.40 2vyyA1 VAL 49 HA 0.03 -0.02 0.38 -0.75 4.13 3.76 2vyyA1 VAL 49 HB 0.07 0.16 0.15 -0.04 2.12 2.46 2vyyA1 VAL 49 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.86 2vyyA1 VAL 49 HG23 0.11 0.04 -0.08 -0.04 0.95 0.99 2vyyA1 ASP 50 H 0.06 0.63 -0.16 -0.55 8.40 8.38 2vyyA1 ASP 50 HA 0.02 -0.01 0.38 -0.75 4.63 4.27 2vyyA1 ASP 50 HB2 0.08 0.13 0.17 -0.04 2.71 3.05 2vyyA1 ASP 50 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 2vyyA1 TYR 51 H 0.16 0.61 -0.18 -0.55 8.29 8.33 2vyyA1 TYR 51 HA 0.02 -0.03 0.44 -0.75 4.56 4.23 2vyyA1 TYR 51 HB2 0.04 0.07 0.12 -0.04 3.06 3.24 2vyyA1 TYR 51 HB3 -0.01 0.10 0.14 -0.04 2.98 3.16 2vyyA1 TYR 51 HD2 -0.03 0.05 -0.12 -0.04 7.15 7.00 2vyyA1 TYR 51 HE2 -0.05 -0.02 -0.15 -0.04 6.85 6.59 2vyyA1 ILE 52 H -0.01 0.60 -0.12 -0.55 8.25 8.17 2vyyA1 ILE 52 HA -0.17 -0.04 0.42 -0.75 4.18 3.63 2vyyA1 ILE 52 HB -0.33 0.15 0.19 -0.04 1.89 1.86 2vyyA1 ILE 52 HG12 -0.35 -0.07 0.01 -0.04 1.49 1.05 2vyyA1 ILE 52 HG13 -0.12 0.06 0.03 -0.04 1.21 1.13 2vyyA1 ILE 52 HG23 -1.27 -0.02 -0.13 -0.04 0.93 -0.52 2vyyA1 ILE 52 HD13 -0.24 -0.01 -0.07 -0.04 0.88 0.52 2vyyA1 ASN 53 H -0.15 0.66 -0.06 -0.55 8.53 8.43 2vyyA1 ASN 53 HA -0.15 0.01 0.45 -0.75 4.76 4.31 2vyyA1 ASN 53 HB2 -0.03 0.09 0.13 -0.04 2.88 3.03 2vyyA1 ASN 53 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.74 2vyyA1 ASN 53 HD21 0.17 -0.08 -0.03 -0.04 7.03 7.06 2vyyA1 ASN 53 HD22 0.05 0.01 -0.10 -0.04 7.74 7.66 2vyyA1 ALA 54 H -0.12 0.64 -0.20 -0.55 8.40 8.17 2vyyA1 ALA 54 HA -0.10 0.05 0.45 -0.75 4.34 3.98 2vyyA1 ALA 54 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.21 2vyyA1 TRP 55 H -0.13 0.67 -0.08 -0.55 7.97 7.88 2vyyA1 TRP 55 HA -0.25 -0.10 0.42 -0.75 4.62 3.94 2vyyA1 TRP 55 HB2 -0.45 -0.00 0.11 -0.04 3.23 2.85 2vyyA1 TRP 55 HB3 -0.28 0.11 0.18 -0.04 3.23 3.20 2vyyA1 TRP 55 HD1 -0.09 -0.04 0.00 -0.04 7.22 7.05 2vyyA1 TRP 55 HE1 -0.01 0.03 -0.07 -0.04 10.20 10.12 2vyyA1 TRP 55 HE3 -0.17 0.09 -0.11 -0.04 7.59 7.35 2vyyA1 TRP 55 HZ2 0.03 0.01 -0.20 -0.04 7.44 7.24 2vyyA1 TRP 55 HZ3 -0.03 0.06 -0.04 -0.04 7.13 7.08 2vyyA1 TRP 55 HH2 0.02 0.00 -0.05 -0.04 7.19 7.13 2vyyA1 ILE 56 H 0.02 0.56 -0.06 -0.55 8.25 8.22 2vyyA1 ILE 56 HA -0.34 0.01 0.46 -0.75 4.18 3.56 2vyyA1 ILE 56 HB -0.05 0.07 0.14 -0.04 1.89 2.01 2vyyA1 ILE 56 HG12 0.20 -0.04 0.03 -0.04 1.49 1.64 2vyyA1 ILE 56 HG13 0.13 0.09 0.10 -0.04 1.21 1.49 2vyyA1 ILE 56 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 2vyyA1 ILE 56 HD13 -0.20 -0.03 -0.05 -0.04 0.88 0.56 2vyyA1 GLY 57 H -0.13 0.42 -0.28 -0.55 8.43 7.89 2vyyA1 GLY 57 HA2 -0.10 0.04 0.43 -0.51 4.01 3.86 2vyyA1 GLY 57 HA3 -0.09 -0.00 0.33 -0.51 4.01 3.74 2vyyA1 GLY 58 H -0.29 0.29 -0.44 -0.55 8.43 7.45 2vyyA1 GLY 58 HA2 -0.30 0.02 0.30 -0.51 4.01 3.53 2vyyA1 GLY 58 HA3 -0.17 0.11 0.59 -0.51 4.01 4.04 2vyyA1 SER 59 H -0.15 0.49 0.02 -0.55 8.46 8.28 2vyyA1 SER 59 HA -0.07 0.22 0.76 -0.75 4.49 4.65 2vyyA1 SER 59 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.91 2vyyA1 SER 59 HB3 -0.07 0.06 -0.11 -0.04 3.93 3.77 2vyyA1 ALA 60 H -0.14 0.16 -0.22 -0.55 8.40 7.65 2vyyA1 ALA 60 HA -0.16 0.03 0.34 -0.75 4.34 3.79 2vyyA1 ALA 60 HB3 -0.21 0.00 -0.09 -0.04 1.41 1.07 2vyyA1 ASP 61 H 0.12 0.17 0.08 -0.55 8.40 8.21 2vyyA1 ASP 61 HA 0.04 0.17 0.66 -0.75 4.63 4.74 2vyyA1 ASP 61 HB2 0.04 0.18 0.08 -0.04 2.71 2.96 2vyyA1 ASP 61 HB3 0.11 0.00 0.21 -0.04 2.70 2.98 2vyyA1 ALA 62 H 0.10 0.39 -0.07 -0.55 8.40 8.28 2vyyA1 ALA 62 HA 0.17 0.04 0.26 -0.75 4.34 4.06 2vyyA1 ALA 62 HB3 0.19 0.05 -0.12 -0.04 1.41 1.50 2vyyA1 ALA 63 H -0.25 0.13 -0.09 -0.55 8.40 7.64 2vyyA1 ALA 63 HA -0.74 0.15 0.49 -0.75 4.34 3.49 2vyyA1 ALA 63 HB3 -0.35 0.03 0.06 -0.04 1.41 1.11 2vyyA1 GLY 64 H -0.07 0.08 -0.31 -0.55 8.43 7.58 2vyyA1 GLY 64 HA2 -0.04 0.08 0.35 -0.51 4.01 3.89 2vyyA1 GLY 64 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 2vyyA1 LEU 65 H 0.01 0.53 -0.06 -0.55 8.37 8.30 2vyyA1 LEU 65 HA 0.03 0.04 0.44 -0.75 4.35 4.11 2vyyA1 LEU 65 HB2 -0.09 0.02 0.07 -0.04 1.64 1.60 2vyyA1 LEU 65 HB3 -0.19 0.04 0.04 -0.04 1.64 1.49 2vyyA1 LEU 65 HG 0.03 -0.00 -0.12 -0.04 1.64 1.51 2vyyA1 LEU 65 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 2vyyA1 LEU 65 HD23 -1.03 -0.01 -0.08 -0.04 0.89 -0.27 2vyyA1 ALA 66 H -0.10 0.67 -0.11 -0.55 8.40 8.31 2vyyA1 ALA 66 HA -0.18 -0.03 0.45 -0.75 4.34 3.82 2vyyA1 ALA 66 HB3 -0.09 0.04 0.05 -0.04 1.41 1.37 2vyyA1 SER 67 H -0.05 0.60 -0.12 -0.55 8.46 8.35 2vyyA1 SER 67 HA -0.01 0.02 0.37 -0.75 4.49 4.12 2vyyA1 SER 67 HB2 -0.04 0.06 0.14 -0.04 3.95 4.07 2vyyA1 SER 67 HB3 -0.03 0.05 0.16 -0.04 3.93 4.07 2vyyA1 ARG 68 H 0.00 0.50 -0.22 -0.55 8.46 8.19 2vyyA1 ARG 68 HA -0.04 0.03 0.44 -0.75 4.34 4.01 2vyyA1 ARG 68 HB2 -0.02 0.10 0.17 -0.04 1.90 2.11 2vyyA1 ARG 68 HB3 -0.11 -0.05 0.00 -0.04 1.80 1.60 2vyyA1 ARG 68 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.59 2vyyA1 ARG 68 HG3 -0.02 0.04 0.05 -0.04 1.67 1.71 2vyyA1 ARG 68 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 2vyyA1 ARG 68 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2vyyA1 HIS 69 H 0.15 0.52 -0.12 -0.55 8.41 8.42 2vyyA1 HIS 69 HA 0.01 0.02 0.59 -0.75 4.63 4.50 2vyyA1 HIS 69 HB2 0.03 0.12 0.17 -0.04 3.26 3.54 2vyyA1 HIS 69 HB3 0.21 -0.03 0.01 -0.04 3.20 3.34 2vyyA1 HIS 69 HD2 0.10 -0.03 -0.04 -0.04 6.97 6.95 2vyyA1 HIS 69 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.62 2vyyA1 LYS 70 H 0.06 0.63 -0.02 -0.55 8.42 8.53 2vyyA1 LYS 70 HA 0.03 0.01 0.46 -0.75 4.32 4.08 2vyyA1 LYS 70 HB2 0.00 0.15 0.17 -0.04 1.87 2.15 2vyyA1 LYS 70 HB3 0.01 -0.08 0.06 -0.04 1.79 1.74 2vyyA1 LYS 70 HG2 0.01 -0.09 0.07 -0.04 1.46 1.41 2vyyA1 LYS 70 HG3 0.01 0.19 0.06 -0.04 1.46 1.68 2vyyA1 LYS 70 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2vyyA1 LYS 70 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 2vyyA1 LYS 70 HE2 0.00 -0.10 0.08 -0.04 2.99 2.93 2vyyA1 LYS 70 HE3 -0.00 0.11 0.07 -0.04 2.99 3.12 2vyyA1 GLY 71 H -0.01 0.43 -0.35 -0.55 8.43 7.96 2vyyA1 GLY 71 HA2 -0.02 -0.01 0.46 -0.51 4.01 3.93 2vyyA1 GLY 71 HA3 -0.04 0.04 0.33 -0.51 4.01 3.83 2vyyA1 ARG 72 H -0.04 0.46 -0.53 -0.55 8.46 7.80 2vyyA1 ARG 72 HA -0.07 0.16 0.81 -0.75 4.34 4.48 2vyyA1 ARG 72 HB2 -0.11 -0.01 0.11 -0.04 1.90 1.86 2vyyA1 ARG 72 HB3 -0.15 -0.04 0.18 -0.04 1.80 1.75 2vyyA1 ARG 72 HG2 -0.16 0.21 -0.06 -0.04 1.67 1.63 2vyyA1 ARG 72 HG3 -0.23 -0.09 0.00 -0.04 1.67 1.30 2vyyA1 ARG 72 HD2 -0.15 -0.01 0.05 -0.04 3.22 3.08 2vyyA1 ARG 72 HD3 -0.10 0.17 -0.08 -0.04 3.22 3.17 2vyyA1 ASN 73 H -0.02 0.47 -0.20 -0.55 8.53 8.23 2vyyA1 ASN 73 HA -0.00 0.06 0.34 -0.75 4.76 4.40 2vyyA1 ASN 73 HB2 -0.02 0.13 0.11 -0.04 2.88 3.06 2vyyA1 ASN 73 HB3 -0.01 -0.10 0.20 -0.04 2.79 2.85 2vyyA1 ASN 73 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.89 2vyyA1 ASN 73 HD22 -0.02 0.02 -0.13 -0.04 7.74 7.57 2vyyA1 VAL 74 H 0.03 0.61 -0.13 -0.55 8.24 8.20 2vyyA1 VAL 74 HA -0.02 0.06 0.79 -0.75 4.13 4.20 2vyyA1 VAL 74 HB 0.20 0.01 0.06 -0.04 2.12 2.36 2vyyA1 VAL 74 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.79 2vyyA1 VAL 74 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.77 2vyyA1 GLY 75 H 0.04 0.03 0.04 -0.55 8.43 7.99 2vyyA1 GLY 75 HA2 0.08 0.35 0.79 -0.51 4.01 4.73 2vyyA1 GLY 75 HA3 0.06 0.04 0.24 -0.51 4.01 3.84 2vyyA1 SER 76 H 0.06 0.29 0.15 -0.55 8.46 8.41 2vyyA1 SER 76 HA 0.05 0.00 0.28 -0.75 4.49 4.07 2vyyA1 SER 76 HB2 0.11 0.00 0.10 -0.04 3.95 4.12 2vyyA1 SER 76 HB3 0.14 0.00 0.08 -0.04 3.93 4.10 2vyyA1 ALA 77 H 0.09 0.15 -0.10 -0.55 8.40 8.00 2vyyA1 ALA 77 HA 0.15 0.11 0.39 -0.75 4.34 4.23 2vyyA1 ALA 77 HB3 0.07 0.04 0.07 -0.04 1.41 1.54 2vyyA1 GLU 78 H 0.03 0.07 -0.24 -0.55 8.60 7.91 2vyyA1 GLU 78 HA -0.04 0.09 0.40 -0.75 4.29 3.98 2vyyA1 GLU 78 HB2 -0.14 0.07 0.09 -0.04 2.09 2.07 2vyyA1 GLU 78 HB3 -0.50 0.04 -0.01 -0.04 1.99 1.48 2vyyA1 GLU 78 HG2 -0.64 0.11 0.05 -0.04 2.34 1.81 2vyyA1 GLU 78 HG3 -0.26 0.01 0.02 -0.04 2.34 2.07 2vyyA1 PHE 79 H 0.16 0.43 -0.16 -0.55 8.34 8.22 2vyyA1 PHE 79 HA -0.08 0.02 0.45 -0.75 4.62 4.26 2vyyA1 PHE 79 HB2 -0.16 0.04 0.05 -0.04 3.15 3.04 2vyyA1 PHE 79 HB3 -0.21 -0.01 -0.04 -0.04 3.06 2.76 2vyyA1 PHE 79 HD2 -0.17 0.07 -0.09 -0.04 7.28 7.06 2vyyA1 PHE 79 HE2 -0.33 0.02 -0.12 -0.04 7.38 6.91 2vyyA1 PHE 79 HZ -1.48 0.03 -0.10 -0.04 7.32 5.73 2vyyA1 HIS 80 H 0.09 0.72 -0.06 -0.55 8.41 8.62 2vyyA1 HIS 80 HA 0.04 0.00 0.56 -0.75 4.63 4.48 2vyyA1 HIS 80 HB2 0.04 0.09 0.17 -0.04 3.26 3.52 2vyyA1 HIS 80 HB3 0.03 -0.02 0.02 -0.04 3.20 3.19 2vyyA1 HIS 80 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 2vyyA1 HIS 80 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2vyyA1 ASN 81 H 0.09 0.54 -0.11 -0.55 8.53 8.50 2vyyA1 ASN 81 HA 0.10 0.02 0.47 -0.75 4.76 4.59 2vyyA1 ASN 81 HB2 -0.05 0.13 0.16 -0.04 2.88 3.08 2vyyA1 ASN 81 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.71 2vyyA1 ASN 81 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 2vyyA1 ASN 81 HD22 -0.26 -0.04 -0.03 -0.04 7.74 7.37 2vyyA1 ALA 82 H -0.01 0.53 -0.14 -0.55 8.40 8.24 2vyyA1 ALA 82 HA 0.14 0.01 0.45 -0.75 4.34 4.18 2vyyA1 ALA 82 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2vyyA1 LYS 83 H 0.03 0.65 -0.14 -0.55 8.42 8.41 2vyyA1 LYS 83 HA -0.03 -0.07 0.41 -0.75 4.32 3.88 2vyyA1 LYS 83 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 2vyyA1 LYS 83 HB3 0.05 0.13 0.14 -0.04 1.79 2.07 2vyyA1 LYS 83 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.31 2vyyA1 LYS 83 HG3 -0.07 -0.09 0.07 -0.04 1.46 1.33 2vyyA1 LYS 83 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.58 2vyyA1 LYS 83 HD3 0.05 0.06 0.01 -0.04 1.68 1.76 2vyyA1 LYS 83 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2vyyA1 LYS 83 HE3 -0.10 -0.04 0.05 -0.04 2.99 2.86 2vyyA1 ALA 84 H 0.07 0.42 -0.24 -0.55 8.40 8.11 2vyyA1 ALA 84 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 2vyyA1 ALA 84 HB3 0.06 0.06 0.09 -0.04 1.41 1.59 2vyyA1 CYS 85 H 0.10 0.42 -0.13 -0.55 8.50 8.34 2vyyA1 CYS 85 HA 0.06 0.04 0.51 -0.75 4.58 4.44 2vyyA1 CYS 85 HB2 0.14 0.07 0.15 -0.04 2.97 3.28 2vyyA1 CYS 85 HB3 -0.05 -0.01 0.03 -0.04 2.97 2.90 2vyyA1 LEU 86 H 0.17 0.72 -0.09 -0.55 8.37 8.63 2vyyA1 LEU 86 HA 0.16 0.02 0.51 -0.75 4.35 4.29 2vyyA1 LEU 86 HB2 -0.36 0.05 0.06 -0.04 1.64 1.35 2vyyA1 LEU 86 HB3 -0.10 0.06 0.08 -0.04 1.64 1.64 2vyyA1 LEU 86 HG -0.12 -0.08 -0.10 -0.04 1.64 1.30 2vyyA1 LEU 86 HD13 -0.40 -0.00 -0.02 -0.04 0.93 0.47 2vyyA1 LEU 86 HD23 -0.38 -0.00 -0.08 -0.04 0.89 0.39 2vyyA1 ALA 87 H 0.04 0.57 -0.14 -0.55 8.40 8.33 2vyyA1 ALA 87 HA 0.04 -0.07 0.50 -0.75 4.34 4.05 2vyyA1 ALA 87 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2vyyA1 LYS 88 H 0.06 0.50 -0.16 -0.55 8.42 8.26 2vyyA1 LYS 88 HA 0.04 0.02 0.50 -0.75 4.32 4.14 2vyyA1 LYS 88 HB2 0.06 0.16 0.20 -0.04 1.87 2.25 2vyyA1 LYS 88 HB3 0.04 -0.03 0.00 -0.04 1.79 1.76 2vyyA1 LYS 88 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 2vyyA1 LYS 88 HG3 0.04 0.21 0.12 -0.04 1.46 1.79 2vyyA1 LYS 88 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 2vyyA1 LYS 88 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 2vyyA1 LYS 88 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 2vyyA1 LYS 88 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 2vyyA1 ALA 89 H 0.11 0.52 -0.13 -0.55 8.40 8.36 2vyyA1 ALA 89 HA 0.15 0.02 0.35 -0.75 4.34 4.11 2vyyA1 ALA 89 HB3 0.15 0.03 0.03 -0.04 1.41 1.58 2vyyA1 CYS 90 H 0.11 0.61 -0.16 -0.55 8.50 8.50 2vyyA1 CYS 90 HA 0.13 -0.02 0.39 -0.75 4.58 4.33 2vyyA1 CYS 90 HB2 0.10 0.01 0.16 -0.04 2.97 3.20 2vyyA1 CYS 90 HB3 0.13 0.18 -0.22 -0.04 2.97 3.02 2vyyA1 SER 91 H 0.07 0.59 -0.08 -0.55 8.46 8.50 2vyyA1 SER 91 HA 0.04 0.01 0.39 -0.75 4.49 4.17 2vyyA1 SER 91 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 2vyyA1 SER 91 HB3 0.03 0.11 0.18 -0.04 3.93 4.22 2vyyA1 ALA 92 H 0.06 0.51 -0.26 -0.55 8.40 8.16 2vyyA1 ALA 92 HA -0.05 0.01 0.38 -0.75 4.34 3.93 2vyyA1 ALA 92 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2vyyA1 HIS 93 H 0.10 0.36 -0.55 -0.55 8.41 7.78 2vyyA1 HIS 93 HA -0.04 0.16 0.86 -0.75 4.63 4.86 2vyyA1 HIS 93 HB2 -0.07 0.07 0.09 -0.04 3.26 3.32 2vyyA1 HIS 93 HB3 -0.12 -0.10 0.11 -0.04 3.20 3.05 2vyyA1 HIS 93 HD2 0.02 0.28 -0.04 -0.04 6.97 7.18 2vyyA1 HIS 93 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.60 2vyyA1 GLY 94 H 0.01 0.39 -0.13 -0.55 8.43 8.15 2vyyA1 GLY 94 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 2vyyA1 GLY 94 HA3 -0.02 0.00 0.48 -0.51 4.01 3.97 2vyyA1 ALA 95 H 0.01 0.52 -0.11 -0.55 8.40 8.28 2vyyA1 ALA 95 HA -0.12 0.15 0.68 -0.75 4.34 4.29 2vyyA1 ALA 95 HB3 -0.27 -0.03 -0.01 -0.04 1.41 1.06 2vyyA1 PRO 96 HA 0.13 0.02 0.45 -0.51 4.44 4.53 2vyyA1 PRO 96 HB2 0.35 0.01 -0.07 -0.04 2.28 2.53 2vyyA1 PRO 96 HB3 0.20 0.03 0.09 -0.04 2.02 2.30 2vyyA1 PRO 96 HG2 0.35 0.01 0.07 -0.04 2.03 2.42 2vyyA1 PRO 96 HG3 0.15 0.07 0.09 -0.04 2.03 2.29 2vyyA1 PRO 96 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 2vyyA1 PRO 96 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 2vyyA1 ASP 97 H 0.13 0.10 0.17 -0.55 8.40 8.25 2vyyA1 ASP 97 HA 0.10 0.11 0.56 -0.75 4.63 4.66 2vyyA1 ASP 97 HB2 0.07 0.12 0.15 -0.04 2.71 3.01 2vyyA1 ASP 97 HB3 0.09 -0.01 0.12 -0.04 2.70 2.86 2vyyA1 LEU 98 H -0.01 0.19 0.10 -0.55 8.37 8.10 2vyyA1 LEU 98 HA -0.19 0.25 0.81 -0.75 4.35 4.46 2vyyA1 LEU 98 HB2 -0.18 0.03 0.04 -0.04 1.64 1.50 2vyyA1 LEU 98 HB3 -0.41 -0.08 0.16 -0.04 1.64 1.27 2vyyA1 LEU 98 HG 0.04 0.19 -0.22 -0.04 1.64 1.61 2vyyA1 LEU 98 HD13 -0.43 -0.00 -0.04 -0.04 0.93 0.42 2vyyA1 LEU 98 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 2vyyA1 GLY 99 H -0.08 0.18 -0.20 -0.55 8.43 7.79 2vyyA1 GLY 99 HA2 -0.15 0.07 0.29 -0.51 4.01 3.71 2vyyA1 GLY 99 HA3 -0.16 0.13 0.28 -0.51 4.01 3.75 2vyyA1 HIS 100 H -0.08 0.16 -0.29 -0.55 8.41 7.66 2vyyA1 HIS 100 HA -0.02 0.09 0.38 -0.75 4.63 4.33 2vyyA1 HIS 100 HB2 0.24 0.04 0.01 -0.04 3.26 3.50 2vyyA1 HIS 100 HB3 0.29 0.06 -0.02 -0.04 3.20 3.49 2vyyA1 HIS 100 HD2 0.08 0.02 -0.01 -0.04 6.97 7.01 2vyyA1 HIS 100 HE1 0.07 0.03 -0.02 -0.04 7.75 7.79 2vyyA1 ALA 101 H -0.83 0.21 -0.28 -0.55 8.40 6.95 2vyyA1 ALA 101 HA -1.08 0.07 0.43 -0.75 4.34 3.01 2vyyA1 ALA 101 HB3 -1.53 0.05 0.07 -0.04 1.41 -0.04 2vyyA1 ILE 102 H -0.33 0.36 -0.14 -0.55 8.25 7.58 2vyyA1 ILE 102 HA -0.15 0.03 0.41 -0.75 4.18 3.72 2vyyA1 ILE 102 HB -0.13 0.09 0.10 -0.04 1.89 1.91 2vyyA1 ILE 102 HG12 -0.22 0.10 -0.03 -0.04 1.49 1.29 2vyyA1 ILE 102 HG13 -0.12 -0.01 -0.07 -0.04 1.21 0.97 2vyyA1 ILE 102 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.82 2vyyA1 ILE 102 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.56 2vyyA1 ASP 103 H -0.14 0.64 -0.07 -0.55 8.40 8.28 2vyyA1 ASP 103 HA -0.10 -0.01 0.40 -0.75 4.63 4.17 2vyyA1 ASP 103 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 2vyyA1 ASP 103 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 2vyyA1 ASP 104 H -0.03 0.53 -0.29 -0.55 8.40 8.06 2vyyA1 ASP 104 HA 0.03 0.03 0.41 -0.75 4.63 4.35 2vyyA1 ASP 104 HB2 0.08 0.18 0.20 -0.04 2.71 3.13 2vyyA1 ASP 104 HB3 0.19 -0.10 -0.03 -0.04 2.70 2.72 2vyyA1 ILE 105 H -0.09 0.45 -0.15 -0.55 8.25 7.90 2vyyA1 ILE 105 HA -0.02 0.03 0.45 -0.75 4.18 3.89 2vyyA1 ILE 105 HB -0.35 0.12 0.13 -0.04 1.89 1.75 2vyyA1 ILE 105 HG12 -0.22 -0.05 -0.01 -0.04 1.49 1.17 2vyyA1 ILE 105 HG13 -0.06 0.07 0.03 -0.04 1.21 1.21 2vyyA1 ILE 105 HG23 -0.91 -0.02 -0.20 -0.04 0.93 -0.23 2vyyA1 ILE 105 HD13 -0.23 -0.02 -0.10 -0.04 0.88 0.48 2vyyA1 LEU 106 H -0.19 0.66 -0.11 -0.55 8.37 8.19 2vyyA1 LEU 106 HA -0.21 -0.07 0.40 -0.75 4.35 3.72 2vyyA1 LEU 106 HB2 -0.15 0.13 0.17 -0.04 1.64 1.75 2vyyA1 LEU 106 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.44 2vyyA1 LEU 106 HG -0.23 0.06 -0.04 -0.04 1.64 1.38 2vyyA1 LEU 106 HD13 -0.44 -0.01 -0.19 -0.04 0.93 0.25 2vyyA1 LEU 106 HD23 -0.29 -0.03 0.01 -0.04 0.89 0.54 2vyyA1 SER 107 H -0.12 0.43 -0.43 -0.55 8.46 7.80 2vyyA1 SER 107 HA -0.12 0.01 0.37 -0.75 4.49 4.00 2vyyA1 SER 107 HB2 -0.20 -0.06 0.11 -0.04 3.95 3.77 2vyyA1 SER 107 HB3 -0.11 0.04 0.10 -0.04 3.93 3.91 2vyyA1 HIS 108 H -0.08 0.44 -0.55 -0.55 8.41 7.68 2vyyA1 HIS 108 HA -0.04 0.17 0.86 -0.75 4.63 4.87 2vyyA1 HIS 108 HB2 -0.09 0.10 0.05 -0.04 3.26 3.27 2vyyA1 HIS 108 HB3 -0.05 -0.04 0.18 -0.04 3.20 3.24 2vyyA1 HIS 108 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 2vyyA1 HIS 108 HE1 0.02 -0.05 -0.07 -0.04 7.75 7.61 2vyyA1 LEU 109 H -0.06 0.47 -0.23 -0.55 8.37 8.00 2vyyA1 LEU 109 HA -0.02 0.25 0.77 -0.75 4.35 4.59 2vyyA1 LEU 109 HB2 -0.10 0.04 0.09 -0.04 1.64 1.63 2vyyA1 LEU 109 HB3 -0.04 -0.20 0.05 -0.04 1.64 1.42 2vyyA1 LEU 109 HG -0.21 0.15 -0.24 -0.04 1.64 1.30 2vyyA1 LEU 109 HD13 -0.46 -0.06 -0.28 -0.04 0.93 0.09 2vyyA1 LEU 109 HD23 -0.07 0.02 -0.00 -0.04 0.89 0.80