============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 9 0.840 28.629 23.939 10.800 -99.200 -91.000 HIS 11 0.900 18.279 28.486 9.972 -99.200 -91.000 TRP 18 1.040 13.195 22.786 16.395 -99.200 -91.000 TRP6 18 1.020 12.933 24.985 17.189 -99.200 -91.000 HIS 20 0.900 19.134 15.211 21.814 -99.200 -91.000 PHE 22 1.000 17.695 13.749 26.757 -99.200 -91.000 TRP 24 1.040 10.574 17.622 25.962 -99.200 -91.000 TRP6 24 1.020 9.428 18.510 27.848 -99.200 -91.000 PHE 26 1.000 16.848 23.116 27.215 -99.200 -91.000 TYR 40 0.840 13.472 31.031 34.031 -99.200 -91.000 HIS 41 0.900 10.739 35.647 33.259 -99.200 -91.000 TYR 59 0.840 19.610 40.115 16.956 -99.200 -91.000 TYR 60 0.840 22.175 35.576 16.173 -99.200 -91.000 TRP 61 1.040 28.848 42.247 11.350 -99.200 -91.000 TRP6 61 1.020 28.155 43.928 9.824 -99.200 -91.000 PHE 69 1.000 22.724 27.607 19.328 -99.200 -91.000 PHE 72 1.000 22.980 24.582 25.427 -99.200 -91.000 TYR 76 0.840 24.310 23.912 32.225 -99.200 -91.000 TYR 78 0.840 14.580 28.641 38.026 -99.200 -91.000 PHE 95 1.000 26.909 25.787 21.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvrA1 GLY 7 HA2 0.05 0.60 0.21 -0.51 4.01 4.36 2dvrA1 GLY 7 HA3 0.07 -0.14 0.19 -0.51 4.01 3.62 2dvrA1 ARG 8 H -0.01 0.47 0.08 -0.55 8.46 8.44 2dvrA1 ARG 8 HA -0.17 0.06 0.58 -0.75 4.34 4.06 2dvrA1 ARG 8 HB2 -0.37 0.07 0.03 -0.04 1.90 1.59 2dvrA1 ARG 8 HB3 -0.29 -0.14 -0.20 -0.04 1.80 1.12 2dvrA1 ARG 8 HG2 -0.57 -0.09 0.07 -0.04 1.67 1.04 2dvrA1 ARG 8 HG3 -0.87 0.20 0.02 -0.04 1.67 0.98 2dvrA1 ARG 8 HD2 -3.74 -0.01 -0.02 -0.04 3.22 -0.59 2dvrA1 ARG 8 HD3 -1.17 0.28 0.06 -0.04 3.22 2.35 2dvrA1 VAL 9 H -0.09 0.19 0.14 -0.55 8.24 7.93 2dvrA1 VAL 9 HA -0.00 0.17 0.73 -0.75 4.13 4.28 2dvrA1 VAL 9 HB -0.03 -0.02 0.14 -0.04 2.12 2.18 2dvrA1 VAL 9 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 2dvrA1 VAL 9 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.93 2dvrA1 THR 10 H -0.00 0.15 0.05 -0.55 8.28 7.93 2dvrA1 THR 10 HA -0.04 0.35 0.73 -0.75 4.39 4.66 2dvrA1 THR 10 HB -0.04 -0.04 -0.08 -0.04 4.32 4.12 2dvrA1 THR 10 HG23 -0.14 0.05 -0.27 -0.04 1.22 0.82 2dvrA1 ASN 11 H -0.01 0.50 0.28 -0.55 8.53 8.75 2dvrA1 ASN 11 HA 0.03 0.12 0.63 -0.75 4.76 4.80 2dvrA1 ASN 11 HB2 0.01 0.03 0.12 -0.04 2.88 2.99 2dvrA1 ASN 11 HB3 -0.00 0.07 0.20 -0.04 2.79 3.02 2dvrA1 ASN 11 HD21 -0.03 0.28 -0.05 -0.04 7.03 7.19 2dvrA1 ASN 11 HD22 -0.03 -0.07 -0.00 -0.04 7.74 7.60 2dvrA1 GLN 12 H 0.02 0.02 -0.08 -0.55 8.47 7.88 2dvrA1 GLN 12 HA 0.06 0.25 0.60 -0.75 4.36 4.52 2dvrA1 GLN 12 HB2 0.03 -0.15 0.07 -0.04 2.15 2.06 2dvrA1 GLN 12 HB3 0.04 0.07 0.04 -0.04 2.02 2.14 2dvrA1 GLN 12 HG2 -0.05 0.35 0.07 -0.04 2.40 2.72 2dvrA1 GLN 12 HG3 -0.01 -0.15 0.02 -0.04 2.39 2.21 2dvrA1 GLN 12 HE21 0.02 0.02 0.04 -0.04 6.97 7.00 2dvrA1 GLN 12 HE22 0.02 -0.15 0.04 -0.04 7.69 7.56 2dvrA1 LEU 13 H 0.06 -0.01 -0.23 -0.55 8.37 7.64 2dvrA1 LEU 13 HA 0.11 0.11 0.56 -0.75 4.35 4.38 2dvrA1 LEU 13 HB2 0.06 -0.16 0.09 -0.04 1.64 1.59 2dvrA1 LEU 13 HB3 0.12 0.16 -0.02 -0.04 1.64 1.85 2dvrA1 LEU 13 HG 0.06 -0.20 -0.20 -0.04 1.64 1.26 2dvrA1 LEU 13 HD13 0.10 0.01 -0.34 -0.04 0.93 0.66 2dvrA1 LEU 13 HD23 0.08 0.03 -0.12 -0.04 0.89 0.84 2dvrA1 GLN 14 H 0.09 0.48 -0.09 -0.55 8.47 8.40 2dvrA1 GLN 14 HA 0.13 0.09 0.54 -0.75 4.36 4.37 2dvrA1 GLN 14 HB2 0.07 0.08 0.20 -0.04 2.15 2.46 2dvrA1 GLN 14 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 2dvrA1 GLN 14 HG2 0.06 0.01 0.08 -0.04 2.40 2.50 2dvrA1 GLN 14 HG3 0.06 0.01 0.04 -0.04 2.39 2.46 2dvrA1 GLN 14 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2dvrA1 GLN 14 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2dvrA1 TYR 15 H 0.20 0.37 -0.29 -0.55 8.29 8.02 2dvrA1 TYR 15 HA 0.03 0.01 0.55 -0.75 4.56 4.39 2dvrA1 TYR 15 HB2 0.01 0.05 0.14 -0.04 3.06 3.21 2dvrA1 TYR 15 HB3 0.02 0.06 0.19 -0.04 2.98 3.21 2dvrA1 TYR 15 HD2 -0.00 -0.03 -0.10 -0.04 7.15 6.98 2dvrA1 TYR 15 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.74 2dvrA1 LEU 16 H 0.20 0.58 -0.05 -0.55 8.37 8.56 2dvrA1 LEU 16 HA 0.04 -0.02 0.52 -0.75 4.35 4.15 2dvrA1 LEU 16 HB2 0.16 0.03 0.18 -0.04 1.64 1.97 2dvrA1 LEU 16 HB3 0.25 0.00 0.02 -0.04 1.64 1.87 2dvrA1 LEU 16 HG 0.20 0.09 0.08 -0.04 1.64 1.96 2dvrA1 LEU 16 HD13 0.10 -0.05 -0.02 -0.04 0.93 0.93 2dvrA1 LEU 16 HD23 0.10 -0.00 0.01 -0.04 0.89 0.96 2dvrA1 HIS 17 H 0.20 0.37 -0.34 -0.55 8.41 8.09 2dvrA1 HIS 17 HA 0.09 0.06 0.45 -0.75 4.63 4.48 2dvrA1 HIS 17 HB2 0.07 0.04 0.11 -0.04 3.26 3.44 2dvrA1 HIS 17 HB3 0.04 0.02 0.20 -0.04 3.20 3.41 2dvrA1 HIS 17 HD2 0.02 -0.01 -0.06 -0.04 6.97 6.87 2dvrA1 HIS 17 HE1 -0.10 -0.03 -0.04 -0.04 7.75 7.53 2dvrA1 LYS 18 H 0.03 0.52 0.06 -0.55 8.42 8.47 2dvrA1 LYS 18 HA -0.17 0.10 0.34 -0.75 4.32 3.84 2dvrA1 LYS 18 HB2 -0.07 0.21 0.19 -0.04 1.87 2.16 2dvrA1 LYS 18 HB3 -0.08 -0.05 0.00 -0.04 1.79 1.62 2dvrA1 LYS 18 HG2 -0.13 -0.06 0.02 -0.04 1.46 1.25 2dvrA1 LYS 18 HG3 -0.26 0.02 0.02 -0.04 1.46 1.21 2dvrA1 LYS 18 HD2 -0.56 -0.02 -0.04 -0.04 1.69 1.02 2dvrA1 LYS 18 HD3 -0.14 -0.03 0.03 -0.04 1.68 1.50 2dvrA1 LYS 18 HE2 -0.43 0.02 -0.03 -0.04 2.99 2.50 2dvrA1 LYS 18 HE3 -0.16 -0.04 -0.01 -0.04 2.99 2.75 2dvrA1 VAL 19 H -0.16 0.31 -0.00 -0.55 8.24 7.83 2dvrA1 VAL 19 HA -0.12 0.15 0.95 -0.75 4.13 4.36 2dvrA1 VAL 19 HB -0.86 0.13 0.16 -0.04 2.12 1.50 2dvrA1 VAL 19 HG13 -0.25 -0.01 -0.13 -0.04 0.97 0.54 2dvrA1 VAL 19 HG23 -0.08 -0.02 -0.05 -0.04 0.95 0.76 2dvrA1 VAL 20 H -0.25 0.42 0.03 -0.55 8.24 7.89 2dvrA1 VAL 20 HA -0.09 0.02 0.19 -0.75 4.13 3.49 2dvrA1 VAL 20 HB -0.03 0.18 0.21 -0.04 2.12 2.44 2dvrA1 VAL 20 HG13 -0.10 -0.02 0.05 -0.04 0.97 0.86 2dvrA1 VAL 20 HG23 -0.25 0.01 -0.13 -0.04 0.95 0.53 2dvrA1 LYS 22 HA 0.10 -0.08 0.27 -0.75 4.32 3.86 2dvrA1 LYS 22 HB2 -0.01 0.08 0.03 -0.04 1.87 1.93 2dvrA1 LYS 22 HB3 0.01 0.06 -0.10 -0.04 1.79 1.72 2dvrA1 LYS 22 HG2 0.03 -0.06 -0.14 -0.04 1.46 1.25 2dvrA1 LYS 22 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.38 2dvrA1 LYS 22 HD2 -0.06 0.20 0.10 -0.04 1.69 1.90 2dvrA1 LYS 22 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 2dvrA1 LYS 22 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.87 2dvrA1 LYS 22 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 2dvrA1 ALA 23 H 0.07 0.50 -0.61 -0.55 8.40 7.81 2dvrA1 ALA 23 HA 0.10 -0.02 0.49 -0.75 4.34 4.16 2dvrA1 ALA 23 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2dvrA1 LEU 24 H 0.17 0.61 0.24 -0.55 8.37 8.84 2dvrA1 LEU 24 HA 0.15 -0.02 0.44 -0.75 4.35 4.17 2dvrA1 LEU 24 HB2 0.28 0.05 0.00 -0.04 1.64 1.93 2dvrA1 LEU 24 HB3 0.18 -0.03 -0.03 -0.04 1.64 1.72 2dvrA1 LEU 24 HG 0.14 0.24 0.11 -0.04 1.64 2.09 2dvrA1 LEU 24 HD13 0.23 -0.01 -0.01 -0.04 0.93 1.09 2dvrA1 LEU 24 HD23 0.10 -0.05 0.02 -0.04 0.89 0.92 2dvrA1 TRP 25 H 0.40 0.20 -0.30 -0.55 7.97 7.72 2dvrA1 TRP 25 HA 0.12 0.04 0.30 -0.75 4.62 4.33 2dvrA1 TRP 25 HB2 0.11 0.02 0.03 -0.04 3.23 3.34 2dvrA1 TRP 25 HB3 0.09 0.14 0.03 -0.04 3.23 3.45 2dvrA1 TRP 25 HD1 0.08 0.01 -0.26 -0.04 7.22 7.00 2dvrA1 TRP 25 HE1 0.07 -0.05 -0.03 -0.04 10.20 10.14 2dvrA1 TRP 25 HE3 0.07 -0.01 -0.03 -0.04 7.59 7.58 2dvrA1 TRP 25 HZ2 0.05 -0.05 0.03 -0.04 7.44 7.42 2dvrA1 TRP 25 HZ3 0.01 0.06 0.08 -0.04 7.13 7.24 2dvrA1 TRP 25 HH2 0.02 0.06 0.14 -0.04 7.19 7.38 2dvrA1 LYS 26 H 0.30 0.36 -0.33 -0.55 8.42 8.19 2dvrA1 LYS 26 HA 0.23 0.04 0.39 -0.75 4.32 4.22 2dvrA1 LYS 26 HB2 0.15 0.14 0.07 -0.04 1.87 2.20 2dvrA1 LYS 26 HB3 0.11 -0.12 0.05 -0.04 1.79 1.79 2dvrA1 LYS 26 HG2 0.18 -0.08 0.01 -0.04 1.46 1.53 2dvrA1 LYS 26 HG3 0.25 0.09 0.03 -0.04 1.46 1.79 2dvrA1 LYS 26 HD2 0.09 0.11 -0.07 -0.04 1.69 1.78 2dvrA1 LYS 26 HD3 0.07 -0.09 -0.01 -0.04 1.68 1.61 2dvrA1 LYS 26 HE2 0.07 0.03 -0.01 -0.04 2.99 3.03 2dvrA1 LYS 26 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2dvrA1 HIS 27 H 0.23 0.35 -0.52 -0.55 8.41 7.93 2dvrA1 HIS 27 HA 0.02 -0.00 0.41 -0.75 4.63 4.30 2dvrA1 HIS 27 HB2 0.06 0.20 0.19 -0.04 3.26 3.68 2dvrA1 HIS 27 HB3 0.07 0.06 0.14 -0.04 3.20 3.42 2dvrA1 HIS 27 HD2 -0.01 0.07 0.00 -0.04 6.97 6.98 2dvrA1 HIS 27 HE1 -0.81 0.03 -0.04 -0.04 7.75 6.90 2dvrA1 GLN 28 H -0.59 0.12 0.20 -0.55 8.47 7.66 2dvrA1 GLN 28 HA 0.09 0.15 0.44 -0.75 4.36 4.29 2dvrA1 GLN 28 HB2 0.00 0.00 0.14 -0.04 2.15 2.25 2dvrA1 GLN 28 HB3 -0.18 0.03 0.16 -0.04 2.02 1.99 2dvrA1 GLN 28 HG2 -0.75 -0.05 0.07 -0.04 2.40 1.63 2dvrA1 GLN 28 HG3 -0.61 0.04 -0.28 -0.04 2.39 1.51 2dvrA1 GLN 28 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 2dvrA1 GLN 28 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 2dvrA1 PHE 29 H 0.77 0.03 -0.36 -0.55 8.34 8.22 2dvrA1 PHE 29 HA 0.18 0.20 0.89 -0.75 4.62 5.14 2dvrA1 PHE 29 HB2 0.12 -0.02 -0.04 -0.04 3.15 3.16 2dvrA1 PHE 29 HB3 0.10 0.08 0.05 -0.04 3.06 3.25 2dvrA1 PHE 29 HD2 0.14 0.07 -0.14 -0.04 7.28 7.31 2dvrA1 PHE 29 HE2 0.12 -0.00 -0.04 -0.04 7.38 7.42 2dvrA1 PHE 29 HZ 0.10 -0.02 -0.02 -0.04 7.32 7.34 2dvrA1 ALA 30 H 0.29 0.52 -0.32 -0.55 8.40 8.35 2dvrA1 ALA 30 HA 0.18 0.05 0.36 -0.75 4.34 4.18 2dvrA1 ALA 30 HB3 0.02 0.09 0.08 -0.04 1.41 1.56 2dvrA1 TRP 31 H 0.29 0.13 -0.29 -0.55 7.97 7.56 2dvrA1 TRP 31 HA -0.13 0.04 0.20 -0.75 4.62 3.99 2dvrA1 TRP 31 HB2 -0.05 -0.04 0.04 -0.04 3.23 3.14 2dvrA1 TRP 31 HB3 -0.02 0.03 0.07 -0.04 3.23 3.27 2dvrA1 TRP 31 HD1 0.10 0.15 -0.01 -0.04 7.22 7.42 2dvrA1 TRP 31 HE1 0.09 -0.01 0.03 -0.04 10.20 10.27 2dvrA1 TRP 31 HE3 -0.07 -0.01 -0.29 -0.04 7.59 7.18 2dvrA1 TRP 31 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.35 2dvrA1 TRP 31 HZ3 -0.07 -0.02 -0.05 -0.04 7.13 6.94 2dvrA1 TRP 31 HH2 -0.05 -0.04 -0.01 -0.04 7.19 7.05 2dvrA1 PRO 32 HA -0.42 0.04 0.47 -0.51 4.44 4.02 2dvrA1 PRO 32 HB2 -1.27 0.08 -0.01 -0.04 2.28 1.04 2dvrA1 PRO 32 HB3 -0.90 -0.06 0.11 -0.04 2.02 1.13 2dvrA1 PRO 32 HG2 -1.05 0.06 0.03 -0.04 2.03 1.03 2dvrA1 PRO 32 HG3 -2.84 -0.05 0.00 -0.04 2.03 -0.90 2dvrA1 PRO 32 HD2 -0.42 0.38 -0.20 -0.04 3.68 3.39 2dvrA1 PRO 32 HD3 -1.71 -0.05 -0.16 -0.04 3.65 1.69 2dvrA1 PHE 33 H -0.12 0.68 -0.27 -0.55 8.34 8.08 2dvrA1 PHE 33 HA -0.21 0.16 0.76 -0.75 4.62 4.58 2dvrA1 PHE 33 HB2 -0.20 0.14 0.07 -0.04 3.15 3.12 2dvrA1 PHE 33 HB3 -0.21 -0.05 0.11 -0.04 3.06 2.86 2dvrA1 PHE 33 HD2 -0.21 0.06 0.03 -0.04 7.28 7.12 2dvrA1 PHE 33 HE2 -0.15 0.01 0.04 -0.04 7.38 7.23 2dvrA1 PHE 33 HZ -0.09 0.15 0.09 -0.04 7.32 7.43 2dvrA1 ARG 34 H -0.17 0.26 -0.07 -0.55 8.46 7.92 2dvrA1 ARG 34 HA -0.50 0.09 0.44 -0.75 4.34 3.62 2dvrA1 ARG 34 HB2 -0.24 0.04 0.05 -0.04 1.90 1.71 2dvrA1 ARG 34 HB3 -0.60 -0.07 0.09 -0.04 1.80 1.18 2dvrA1 ARG 34 HG2 -1.34 -0.00 -0.02 -0.04 1.67 0.27 2dvrA1 ARG 34 HG3 -0.40 0.09 -0.16 -0.04 1.67 1.16 2dvrA1 ARG 34 HD2 -0.28 -0.06 -0.01 -0.04 3.22 2.83 2dvrA1 ARG 34 HD3 -1.17 -0.05 0.00 -0.04 3.22 1.96 2dvrA1 GLN 35 H -0.10 0.28 -0.30 -0.55 8.47 7.80 2dvrA1 GLN 35 HA 0.01 0.12 0.69 -0.75 4.36 4.42 2dvrA1 GLN 35 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.13 2dvrA1 GLN 35 HB3 0.01 0.00 -0.19 -0.04 2.02 1.81 2dvrA1 GLN 35 HG2 -0.05 0.18 -0.23 -0.04 2.40 2.26 2dvrA1 GLN 35 HG3 -0.01 -0.08 -0.08 -0.04 2.39 2.18 2dvrA1 GLN 35 HE21 -0.04 0.41 0.09 -0.04 6.97 7.39 2dvrA1 GLN 35 HE22 -0.10 0.06 -0.10 -0.04 7.69 7.50 2dvrA1 PRO 36 HA -0.06 0.05 0.39 -0.51 4.44 4.31 2dvrA1 PRO 36 HB2 -0.02 -0.03 -0.09 -0.04 2.28 2.09 2dvrA1 PRO 36 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 2dvrA1 PRO 36 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 2dvrA1 PRO 36 HG3 -0.02 0.08 -0.01 -0.04 2.03 2.04 2dvrA1 PRO 36 HD2 -0.01 0.06 0.13 -0.04 3.68 3.82 2dvrA1 PRO 36 HD3 -0.00 0.13 0.08 -0.04 3.65 3.82 2dvrA1 VAL 37 H -0.15 0.10 0.16 -0.55 8.24 7.80 2dvrA1 VAL 37 HA -0.27 0.10 0.54 -0.75 4.13 3.75 2dvrA1 VAL 37 HB -0.50 -0.05 0.12 -0.04 2.12 1.65 2dvrA1 VAL 37 HG13 -1.19 -0.03 -0.20 -0.04 0.97 -0.49 2dvrA1 VAL 37 HG23 -0.37 0.04 0.07 -0.04 0.95 0.65 2dvrA1 ASP 38 H -0.16 0.22 0.13 -0.55 8.40 8.04 2dvrA1 ASP 38 HA -0.05 0.15 0.78 -0.75 4.63 4.75 2dvrA1 ASP 38 HB2 -0.05 0.19 0.09 -0.04 2.71 2.90 2dvrA1 ASP 38 HB3 -0.06 -0.05 0.19 -0.04 2.70 2.75 2dvrA1 ALA 39 H 0.02 0.27 0.04 -0.55 8.40 8.19 2dvrA1 ALA 39 HA -0.13 0.12 0.30 -0.75 4.34 3.87 2dvrA1 ALA 39 HB3 0.09 0.06 0.05 -0.04 1.41 1.57 2dvrA1 VAL 40 H 0.00 0.10 -0.10 -0.55 8.24 7.69 2dvrA1 VAL 40 HA 0.01 0.09 0.46 -0.75 4.13 3.94 2dvrA1 VAL 40 HB -0.01 -0.03 0.08 -0.04 2.12 2.13 2dvrA1 VAL 40 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 2dvrA1 VAL 40 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2dvrA1 LYS 41 H -0.02 0.06 -0.13 -0.55 8.42 7.78 2dvrA1 LYS 41 HA -0.01 0.04 0.30 -0.75 4.32 3.89 2dvrA1 LYS 41 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 2dvrA1 LYS 41 HB3 -0.02 0.10 0.00 -0.04 1.79 1.83 2dvrA1 LYS 41 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 2dvrA1 LYS 41 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.42 2dvrA1 LYS 41 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2dvrA1 LYS 41 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2dvrA1 LYS 41 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2dvrA1 LYS 41 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2dvrA1 LEU 42 H -0.04 0.23 -0.49 -0.55 8.37 7.52 2dvrA1 LEU 42 HA -0.01 0.12 0.36 -0.75 4.35 4.07 2dvrA1 LEU 42 HB2 -0.09 0.10 0.04 -0.04 1.64 1.65 2dvrA1 LEU 42 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.58 2dvrA1 LEU 42 HG -0.05 -0.06 -0.02 -0.04 1.64 1.47 2dvrA1 LEU 42 HD13 -0.16 -0.00 0.00 -0.04 0.93 0.73 2dvrA1 LEU 42 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2dvrA1 GLY 43 H -0.01 0.33 -0.23 -0.55 8.43 7.99 2dvrA1 GLY 43 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 2dvrA1 GLY 43 HA3 0.01 0.05 0.45 -0.51 4.01 4.02 2dvrA1 LEU 44 H 0.01 0.53 0.07 -0.55 8.37 8.43 2dvrA1 LEU 44 HA 0.09 0.21 0.79 -0.75 4.35 4.69 2dvrA1 LEU 44 HB2 -0.06 0.04 0.07 -0.04 1.64 1.66 2dvrA1 LEU 44 HB3 -0.01 -0.17 0.20 -0.04 1.64 1.62 2dvrA1 LEU 44 HG 0.18 -0.02 -0.05 -0.04 1.64 1.71 2dvrA1 LEU 44 HD13 0.09 0.08 -0.25 -0.04 0.93 0.81 2dvrA1 LEU 44 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.55 2dvrA1 PRO 45 HA 0.06 0.05 0.31 -0.51 4.44 4.36 2dvrA1 PRO 45 HB2 0.04 0.04 0.01 -0.04 2.28 2.33 2dvrA1 PRO 45 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2dvrA1 PRO 45 HG2 0.04 0.04 0.01 -0.04 2.03 2.09 2dvrA1 PRO 45 HG3 0.03 0.06 0.00 -0.04 2.03 2.08 2dvrA1 PRO 45 HD2 0.07 0.14 0.14 -0.04 3.68 3.99 2dvrA1 PRO 45 HD3 0.04 0.18 -0.40 -0.04 3.65 3.44 2dvrA1 ASP 46 H 0.11 0.13 -0.36 -0.55 8.40 7.73 2dvrA1 ASP 46 HA 0.07 0.22 0.93 -0.75 4.63 5.10 2dvrA1 ASP 46 HB2 0.09 0.03 0.11 -0.04 2.71 2.90 2dvrA1 ASP 46 HB3 0.08 -0.00 0.00 -0.04 2.70 2.74 2dvrA1 TYR 47 H 0.07 0.47 -0.24 -0.55 8.29 8.04 2dvrA1 TYR 47 HA -0.49 0.10 0.14 -0.75 4.56 3.55 2dvrA1 TYR 47 HB2 -0.49 0.01 0.08 -0.04 3.06 2.63 2dvrA1 TYR 47 HB3 -0.40 -0.04 0.13 -0.04 2.98 2.64 2dvrA1 TYR 47 HD2 -1.57 -0.00 -0.12 -0.04 7.15 5.41 2dvrA1 TYR 47 HE2 -0.38 0.03 -0.06 -0.04 6.85 6.41 2dvrA1 HIS 48 H 0.02 0.09 -0.03 -0.55 8.41 7.95 2dvrA1 HIS 48 HA -0.11 0.30 0.61 -0.75 4.63 4.68 2dvrA1 HIS 48 HB2 0.01 -0.03 0.04 -0.04 3.26 3.25 2dvrA1 HIS 48 HB3 -0.01 0.06 0.11 -0.04 3.20 3.33 2dvrA1 HIS 48 HD2 0.05 -0.05 0.04 -0.04 6.97 6.96 2dvrA1 HIS 48 HE1 0.06 0.05 0.01 -0.04 7.75 7.82 2dvrA1 LYS 49 H 0.00 0.14 -0.67 -0.55 8.42 7.34 2dvrA1 LYS 49 HA 0.01 0.13 0.68 -0.75 4.32 4.39 2dvrA1 LYS 49 HB2 0.02 0.08 -0.03 -0.04 1.87 1.90 2dvrA1 LYS 49 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 2dvrA1 LYS 49 HG2 0.05 -0.11 -0.10 -0.04 1.46 1.25 2dvrA1 LYS 49 HG3 0.04 -0.04 0.11 -0.04 1.46 1.53 2dvrA1 LYS 49 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2dvrA1 LYS 49 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2dvrA1 LYS 49 HE2 0.04 0.12 0.03 -0.04 2.99 3.15 2dvrA1 LYS 49 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 2dvrA1 ILE 50 H -0.10 0.27 -0.12 -0.55 8.25 7.75 2dvrA1 ILE 50 HA -0.02 0.10 0.74 -0.75 4.18 4.24 2dvrA1 ILE 50 HB 0.03 0.06 0.13 -0.04 1.89 2.07 2dvrA1 ILE 50 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.43 2dvrA1 ILE 50 HG13 0.03 -0.09 -0.20 -0.04 1.21 0.91 2dvrA1 ILE 50 HG23 0.04 0.00 -0.11 -0.04 0.93 0.81 2dvrA1 ILE 50 HD13 0.12 -0.00 -0.02 -0.04 0.88 0.93 2dvrA1 ILE 51 H -0.35 0.54 0.13 -0.55 8.25 8.03 2dvrA1 ILE 51 HA -0.15 0.09 0.77 -0.75 4.18 4.13 2dvrA1 ILE 51 HB -0.99 0.07 0.12 -0.04 1.89 1.05 2dvrA1 ILE 51 HG12 -0.52 -0.03 -0.06 -0.04 1.49 0.84 2dvrA1 ILE 51 HG13 -0.62 -0.02 -0.02 -0.04 1.21 0.52 2dvrA1 ILE 51 HG23 -0.16 -0.02 -0.23 -0.04 0.93 0.49 2dvrA1 ILE 51 HD13 -0.07 0.04 -0.05 -0.04 0.88 0.76 2dvrA1 LYS 52 H -0.05 0.15 0.09 -0.55 8.42 8.06 2dvrA1 LYS 52 HA -0.00 0.21 0.51 -0.75 4.32 4.28 2dvrA1 LYS 52 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 2dvrA1 LYS 52 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2dvrA1 LYS 52 HG2 -0.02 0.09 -0.21 -0.04 1.46 1.27 2dvrA1 LYS 52 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.31 2dvrA1 LYS 52 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 2dvrA1 LYS 52 HD3 -0.02 0.10 -0.52 -0.04 1.68 1.20 2dvrA1 LYS 52 HE2 -0.01 0.10 -0.10 -0.04 2.99 2.94 2dvrA1 LYS 52 HE3 0.00 -0.10 -0.04 -0.04 2.99 2.82 2dvrA1 GLN 53 H -0.02 0.02 -0.14 -0.55 8.47 7.78 2dvrA1 GLN 53 HA 0.01 0.22 0.78 -0.75 4.36 4.62 2dvrA1 GLN 53 HB2 0.01 -0.04 -0.07 -0.04 2.15 2.01 2dvrA1 GLN 53 HB3 0.00 -0.03 0.18 -0.04 2.02 2.13 2dvrA1 GLN 53 HG2 0.01 0.15 -0.05 -0.04 2.40 2.46 2dvrA1 GLN 53 HG3 0.01 -0.01 0.04 -0.04 2.39 2.40 2dvrA1 GLN 53 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 2dvrA1 GLN 53 HE22 0.02 0.06 -0.02 -0.04 7.69 7.70 2dvrA1 PRO 54 HA 0.04 0.09 0.26 -0.51 4.44 4.32 2dvrA1 PRO 54 HB2 0.07 0.02 0.04 -0.04 2.28 2.37 2dvrA1 PRO 54 HB3 0.14 -0.01 0.05 -0.04 2.02 2.16 2dvrA1 PRO 54 HG2 0.16 0.00 0.01 -0.04 2.03 2.16 2dvrA1 PRO 54 HG3 0.21 0.07 -0.05 -0.04 2.03 2.23 2dvrA1 PRO 54 HD2 0.04 0.11 0.02 -0.04 3.68 3.81 2dvrA1 PRO 54 HD3 0.05 0.18 -0.56 -0.04 3.65 3.28 2dvrA1 ASP 56 HA -0.07 0.10 0.10 -0.75 4.63 4.00 2dvrA1 ASP 56 HB2 -0.05 0.29 -0.36 -0.04 2.71 2.54 2dvrA1 ASP 56 HB3 -0.06 -0.14 -0.19 -0.04 2.70 2.27 2dvrA1 GLY 58 HA2 0.46 -0.05 0.36 -0.51 4.01 4.27 2dvrA1 GLY 58 HA3 0.18 0.08 0.21 -0.51 4.01 3.96 2dvrA1 THR 59 H 0.00 0.31 -0.61 -0.55 8.28 7.44 2dvrA1 THR 59 HA -0.06 -0.04 0.40 -0.75 4.39 3.93 2dvrA1 THR 59 HB -0.07 0.30 0.16 -0.04 4.32 4.66 2dvrA1 THR 59 HG23 -0.12 -0.02 -0.02 -0.04 1.22 1.02 2dvrA1 ILE 60 H -0.07 0.58 0.14 -0.55 8.25 8.35 2dvrA1 ILE 60 HA -0.01 0.01 0.39 -0.75 4.18 3.82 2dvrA1 ILE 60 HB -0.26 0.03 -0.05 -0.04 1.89 1.57 2dvrA1 ILE 60 HG12 -0.19 -0.09 -0.03 -0.04 1.49 1.14 2dvrA1 ILE 60 HG13 -0.20 0.18 0.04 -0.04 1.21 1.19 2dvrA1 ILE 60 HG23 -0.36 -0.02 -0.12 -0.04 0.93 0.39 2dvrA1 ILE 60 HD13 -0.82 0.02 -0.19 -0.04 0.88 -0.14 2dvrA1 LYS 61 H 0.03 0.21 -0.31 -0.55 8.42 7.80 2dvrA1 LYS 61 HA -0.10 0.05 0.35 -0.75 4.32 3.86 2dvrA1 LYS 61 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 2dvrA1 LYS 61 HB3 -0.05 0.13 0.14 -0.04 1.79 1.97 2dvrA1 LYS 61 HG2 -0.20 -0.03 -0.14 -0.04 1.46 1.05 2dvrA1 LYS 61 HG3 -0.18 -0.04 0.01 -0.04 1.46 1.21 2dvrA1 LYS 61 HD2 -0.33 0.01 -0.00 -0.04 1.69 1.33 2dvrA1 LYS 61 HD3 -0.79 0.03 0.01 -0.04 1.68 0.90 2dvrA1 LYS 61 HE2 -0.97 -0.02 -0.00 -0.04 2.99 1.96 2dvrA1 LYS 61 HE3 -1.20 0.04 0.02 -0.04 2.99 1.82 2dvrA1 ARG 62 H -0.05 0.67 -0.02 -0.55 8.46 8.51 2dvrA1 ARG 62 HA -0.08 -0.03 0.40 -0.75 4.34 3.88 2dvrA1 ARG 62 HB2 -0.04 0.02 0.11 -0.04 1.90 1.95 2dvrA1 ARG 62 HB3 -0.07 0.11 0.15 -0.04 1.80 1.95 2dvrA1 ARG 62 HG2 -0.08 0.00 -0.23 -0.04 1.67 1.32 2dvrA1 ARG 62 HG3 -0.05 -0.05 0.02 -0.04 1.67 1.54 2dvrA1 ARG 62 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 2dvrA1 ARG 62 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 2dvrA1 ARG 63 H -0.14 0.73 -0.11 -0.55 8.46 8.39 2dvrA1 ARG 63 HA -0.20 -0.02 0.46 -0.75 4.34 3.83 2dvrA1 ARG 63 HB2 -0.26 0.18 0.15 -0.04 1.90 1.93 2dvrA1 ARG 63 HB3 -0.81 -0.16 -0.04 -0.04 1.80 0.75 2dvrA1 ARG 63 HG2 -1.09 -0.07 0.02 -0.04 1.67 0.49 2dvrA1 ARG 63 HG3 -0.43 0.04 0.07 -0.04 1.67 1.31 2dvrA1 ARG 63 HD2 -0.33 0.07 -0.13 -0.04 3.22 2.78 2dvrA1 ARG 63 HD3 -0.90 -0.06 -0.06 -0.04 3.22 2.16 2dvrA1 LEU 64 H -0.03 0.63 -0.20 -0.55 8.37 8.21 2dvrA1 LEU 64 HA 0.15 -0.08 0.56 -0.75 4.35 4.23 2dvrA1 LEU 64 HB2 -0.31 0.22 0.20 -0.04 1.64 1.70 2dvrA1 LEU 64 HB3 -0.23 -0.09 0.04 -0.04 1.64 1.33 2dvrA1 LEU 64 HG 0.30 0.09 0.02 -0.04 1.64 2.02 2dvrA1 LEU 64 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.79 2dvrA1 LEU 64 HD23 0.20 -0.02 0.01 -0.04 0.89 1.04 2dvrA1 GLU 65 H -0.13 0.45 -0.11 -0.55 8.60 8.27 2dvrA1 GLU 65 HA -0.00 0.02 0.45 -0.75 4.29 4.01 2dvrA1 GLU 65 HB2 -0.06 0.09 0.14 -0.04 2.09 2.22 2dvrA1 GLU 65 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.93 2dvrA1 GLU 65 HG2 0.12 -0.06 -0.01 -0.04 2.34 2.36 2dvrA1 GLU 65 HG3 -0.26 0.16 0.00 -0.04 2.34 2.20 2dvrA1 ASN 66 H -0.04 0.42 -0.19 -0.55 8.53 8.18 2dvrA1 ASN 66 HA 0.01 0.14 0.74 -0.75 4.76 4.88 2dvrA1 ASN 66 HB2 -0.02 0.03 0.06 -0.04 2.88 2.92 2dvrA1 ASN 66 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 2dvrA1 ASN 66 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.86 2dvrA1 ASN 66 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.59 2dvrA1 ASN 67 H 0.03 0.26 -0.53 -0.55 8.53 7.74 2dvrA1 ASN 67 HA 0.06 0.08 0.31 -0.75 4.76 4.45 2dvrA1 ASN 67 HB2 0.02 0.12 -0.31 -0.04 2.88 2.67 2dvrA1 ASN 67 HB3 0.02 -0.10 0.06 -0.04 2.79 2.73 2dvrA1 ASN 67 HD21 0.01 -0.06 -0.11 -0.04 7.03 6.83 2dvrA1 ASN 67 HD22 0.01 -0.00 -0.15 -0.04 7.74 7.56 2dvrA1 TYR 68 H 0.06 0.48 -0.09 -0.55 8.29 8.19 2dvrA1 TYR 68 HA -0.06 0.13 0.56 -0.75 4.56 4.43 2dvrA1 TYR 68 HB2 -0.15 -0.00 0.05 -0.04 3.06 2.91 2dvrA1 TYR 68 HB3 -0.37 0.04 0.14 -0.04 2.98 2.75 2dvrA1 TYR 68 HD2 -0.65 -0.01 -0.14 -0.04 7.15 6.31 2dvrA1 TYR 68 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 2dvrA1 TYR 69 H 0.09 0.09 -0.07 -0.55 8.29 7.85 2dvrA1 TYR 69 HA 0.05 0.08 0.45 -0.75 4.56 4.38 2dvrA1 TYR 69 HB2 0.11 0.00 -0.05 -0.04 3.06 3.09 2dvrA1 TYR 69 HB3 0.14 -0.06 -0.09 -0.04 2.98 2.93 2dvrA1 TYR 69 HD2 0.16 -0.02 -0.14 -0.04 7.15 7.12 2dvrA1 TYR 69 HE2 0.11 0.12 -0.13 -0.04 6.85 6.91 2dvrA1 TRP 70 H 0.33 0.07 0.17 -0.55 7.97 7.99 2dvrA1 TRP 70 HA 0.04 0.21 0.65 -0.75 4.62 4.75 2dvrA1 TRP 70 HB2 -0.02 0.20 0.03 -0.04 3.23 3.39 2dvrA1 TRP 70 HB3 0.01 -0.09 0.08 -0.04 3.23 3.20 2dvrA1 TRP 70 HD1 0.02 -0.08 -0.28 -0.04 7.22 6.84 2dvrA1 TRP 70 HE1 0.01 -0.05 -0.03 -0.04 10.20 10.09 2dvrA1 TRP 70 HE3 -0.02 0.22 -0.08 -0.04 7.59 7.67 2dvrA1 TRP 70 HZ2 0.00 -0.05 0.00 -0.04 7.44 7.35 2dvrA1 TRP 70 HZ3 -0.01 0.05 0.00 -0.04 7.13 7.14 2dvrA1 TRP 70 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.12 2dvrA1 ALA 71 H 0.28 0.17 0.09 -0.55 8.40 8.39 2dvrA1 ALA 71 HA 0.08 0.18 0.73 -0.75 4.34 4.57 2dvrA1 ALA 71 HB3 0.23 0.02 -0.05 -0.04 1.41 1.56 2dvrA1 ALA 72 H 0.06 0.18 0.09 -0.55 8.40 8.18 2dvrA1 ALA 72 HA 0.02 0.10 0.17 -0.75 4.34 3.88 2dvrA1 ALA 72 HB3 0.05 0.02 0.00 -0.04 1.41 1.44 2dvrA1 SER 73 H 0.07 -0.01 -0.27 -0.55 8.46 7.71 2dvrA1 SER 73 HA 0.07 0.13 0.19 -0.75 4.49 4.13 2dvrA1 SER 73 HB2 0.07 0.08 0.03 -0.04 3.95 4.09 2dvrA1 SER 73 HB3 0.06 -0.03 0.06 -0.04 3.93 3.98 2dvrA1 GLU 74 H 0.09 0.06 -0.34 -0.55 8.60 7.86 2dvrA1 GLU 74 HA 0.11 0.07 0.37 -0.75 4.29 4.09 2dvrA1 GLU 74 HB2 0.21 0.07 0.11 -0.04 2.09 2.45 2dvrA1 GLU 74 HB3 0.32 0.05 -0.01 -0.04 1.99 2.31 2dvrA1 GLU 74 HG2 0.13 0.06 0.02 -0.04 2.34 2.51 2dvrA1 GLU 74 HG3 0.15 -0.11 0.03 -0.04 2.34 2.37 2dvrA1 CYS 75 H -0.23 0.17 -0.27 -0.55 8.50 7.63 2dvrA1 CYS 75 HA -0.75 0.05 0.36 -0.75 4.58 3.48 2dvrA1 CYS 75 HB2 -1.38 -0.07 0.03 -0.04 2.97 1.51 2dvrA1 CYS 75 HB3 -0.24 0.12 0.15 -0.04 2.97 2.96 2dvrA1 GLN 77 HA 0.12 -0.11 0.34 -0.75 4.36 3.95 2dvrA1 GLN 77 HB2 0.10 0.16 0.18 -0.04 2.15 2.54 2dvrA1 GLN 77 HB3 0.10 0.02 -0.11 -0.04 2.02 1.99 2dvrA1 GLN 77 HG2 0.08 -0.05 0.00 -0.04 2.40 2.39 2dvrA1 GLN 77 HG3 0.08 -0.03 -0.01 -0.04 2.39 2.39 2dvrA1 GLN 77 HE21 0.08 -0.03 0.01 -0.04 6.97 6.98 2dvrA1 GLN 77 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.69 2dvrA1 ASP 78 H 0.07 0.42 -0.69 -0.55 8.40 7.65 2dvrA1 ASP 78 HA 0.00 0.01 0.58 -0.75 4.63 4.47 2dvrA1 ASP 78 HB2 -0.01 0.12 0.16 -0.04 2.71 2.94 2dvrA1 ASP 78 HB3 -0.08 -0.00 -0.01 -0.04 2.70 2.56 2dvrA1 PHE 79 H 0.05 0.47 0.22 -0.55 8.34 8.52 2dvrA1 PHE 79 HA -0.37 0.06 0.41 -0.75 4.62 3.96 2dvrA1 PHE 79 HB2 -0.35 -0.00 0.00 -0.04 3.15 2.76 2dvrA1 PHE 79 HB3 -0.99 -0.02 -0.07 -0.04 3.06 1.94 2dvrA1 PHE 79 HD2 -0.18 0.07 0.01 -0.04 7.28 7.15 2dvrA1 PHE 79 HE2 0.06 -0.03 -0.04 -0.04 7.38 7.33 2dvrA1 PHE 79 HZ 0.11 0.05 -0.05 -0.04 7.32 7.39 2dvrA1 ASN 80 H 0.09 0.08 -0.35 -0.55 8.53 7.81 2dvrA1 ASN 80 HA 0.21 0.01 0.29 -0.75 4.76 4.52 2dvrA1 ASN 80 HB2 0.19 -0.05 0.05 -0.04 2.88 3.04 2dvrA1 ASN 80 HB3 0.11 0.15 0.11 -0.04 2.79 3.13 2dvrA1 ASN 80 HD21 0.10 -0.07 -0.09 -0.04 7.03 6.94 2dvrA1 ASN 80 HD22 0.09 0.07 -0.12 -0.04 7.74 7.74 2dvrA1 THR 81 H 0.02 0.60 -0.09 -0.55 8.28 8.26 2dvrA1 THR 81 HA 0.03 -0.09 0.36 -0.75 4.39 3.94 2dvrA1 THR 81 HB -0.02 0.19 0.16 -0.04 4.32 4.61 2dvrA1 THR 81 HG23 -0.00 -0.04 0.13 -0.04 1.22 1.26 2dvrA1 PHE 83 HA -0.29 -0.09 0.36 -0.75 4.62 3.85 2dvrA1 PHE 83 HB2 -0.06 0.06 0.10 -0.04 3.15 3.21 2dvrA1 PHE 83 HB3 -0.14 -0.09 -0.05 -0.04 3.06 2.73 2dvrA1 PHE 83 HD2 -0.28 -0.05 -0.04 -0.04 7.28 6.88 2dvrA1 PHE 83 HE2 -0.57 -0.05 -0.03 -0.04 7.38 6.68 2dvrA1 PHE 83 HZ -0.15 -0.02 -0.17 -0.04 7.32 6.93 2dvrA1 THR 84 H 0.08 0.93 -0.46 -0.55 8.28 8.29 2dvrA1 THR 84 HA 0.18 -0.07 0.51 -0.75 4.39 4.26 2dvrA1 THR 84 HB 0.07 0.11 0.12 -0.04 4.32 4.57 2dvrA1 THR 84 HG23 0.10 -0.04 -0.07 -0.04 1.22 1.16 2dvrA1 ASN 85 H -0.01 0.92 0.27 -0.55 8.53 9.16 2dvrA1 ASN 85 HA 0.01 -0.04 0.47 -0.75 4.76 4.44 2dvrA1 ASN 85 HB2 0.00 0.08 0.05 -0.04 2.88 2.97 2dvrA1 ASN 85 HB3 0.02 -0.11 -0.04 -0.04 2.79 2.62 2dvrA1 ASN 85 HD21 -0.01 0.60 0.23 -0.04 7.03 7.81 2dvrA1 ASN 85 HD22 0.00 -0.12 0.07 -0.04 7.74 7.65 2dvrA1 CYS 86 H -0.06 0.27 -0.34 -0.55 8.50 7.83 2dvrA1 CYS 86 HA 0.09 -0.05 0.39 -0.75 4.58 4.25 2dvrA1 CYS 86 HB2 0.12 -0.02 0.07 -0.04 2.97 3.09 2dvrA1 CYS 86 HB3 -0.15 0.23 0.16 -0.04 2.97 3.17 2dvrA1 TYR 87 H -0.29 0.47 -0.04 -0.55 8.29 7.89 2dvrA1 TYR 87 HA 0.05 0.00 0.24 -0.75 4.56 4.10 2dvrA1 TYR 87 HB2 0.05 0.05 0.07 -0.04 3.06 3.19 2dvrA1 TYR 87 HB3 0.03 -0.07 0.00 -0.04 2.98 2.90 2dvrA1 TYR 87 HD2 0.06 -0.04 -0.06 -0.04 7.15 7.06 2dvrA1 TYR 87 HE2 0.03 0.03 -0.10 -0.04 6.85 6.77 2dvrA1 ILE 88 H 0.12 0.51 -0.16 -0.55 8.25 8.17 2dvrA1 ILE 88 HA 0.07 -0.00 0.42 -0.75 4.18 3.92 2dvrA1 ILE 88 HB 0.05 0.05 0.13 -0.04 1.89 2.09 2dvrA1 ILE 88 HG12 0.06 -0.07 0.01 -0.04 1.49 1.44 2dvrA1 ILE 88 HG13 0.11 0.06 0.03 -0.04 1.21 1.36 2dvrA1 ILE 88 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 2dvrA1 ILE 88 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.80 2dvrA1 TYR 89 H 0.15 0.61 -0.03 -0.55 8.29 8.48 2dvrA1 TYR 89 HA -0.04 -0.00 0.37 -0.75 4.56 4.13 2dvrA1 TYR 89 HB2 -0.18 -0.05 0.07 -0.04 3.06 2.85 2dvrA1 TYR 89 HB3 0.04 0.08 0.14 -0.04 2.98 3.20 2dvrA1 TYR 89 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 2dvrA1 TYR 89 HE2 0.04 -0.04 -0.15 -0.04 6.85 6.64 2dvrA1 ASN 90 H 0.12 0.41 -0.02 -0.55 8.53 8.49 2dvrA1 ASN 90 HA -0.28 -0.06 0.42 -0.75 4.76 4.09 2dvrA1 ASN 90 HB2 0.06 0.22 0.06 -0.04 2.88 3.18 2dvrA1 ASN 90 HB3 0.01 -0.13 0.10 -0.04 2.79 2.72 2dvrA1 ASN 90 HD21 0.16 -0.07 0.02 -0.04 7.03 7.10 2dvrA1 ASN 90 HD22 0.13 0.35 0.14 -0.04 7.74 8.31 2dvrA1 LYS 91 H -0.10 -0.03 0.18 -0.55 8.42 7.91 2dvrA1 LYS 91 HA -0.06 0.20 0.61 -0.75 4.32 4.32 2dvrA1 LYS 91 HB2 -0.04 -0.13 0.11 -0.04 1.87 1.77 2dvrA1 LYS 91 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.81 2dvrA1 LYS 91 HG2 -0.08 0.10 0.09 -0.04 1.46 1.53 2dvrA1 LYS 91 HG3 -0.09 0.00 0.13 -0.04 1.46 1.46 2dvrA1 LYS 91 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 2dvrA1 LYS 91 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 2dvrA1 LYS 91 HE2 -0.05 0.03 0.04 -0.04 2.99 2.97 2dvrA1 LYS 91 HE3 -0.06 0.03 0.04 -0.04 2.99 2.96 2dvrA1 PRO 92 HA 0.01 0.16 0.43 -0.51 4.44 4.53 2dvrA1 PRO 92 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 2dvrA1 PRO 92 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2dvrA1 PRO 92 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.06 2dvrA1 PRO 92 HG3 -0.01 0.13 0.10 -0.04 2.03 2.22 2dvrA1 PRO 92 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 2dvrA1 PRO 92 HD3 -0.03 0.26 0.26 -0.04 3.65 4.11 2dvrA1 THR 93 H -0.01 0.01 -0.43 -0.55 8.28 7.30 2dvrA1 THR 93 HA -0.00 0.15 0.33 -0.75 4.39 4.11 2dvrA1 THR 93 HB -0.01 -0.01 0.06 -0.04 4.32 4.33 2dvrA1 THR 93 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.13 2dvrA1 ASP 94 H -0.01 0.39 -0.29 -0.55 8.40 7.94 2dvrA1 ASP 94 HA -0.01 0.02 0.45 -0.75 4.63 4.34 2dvrA1 ASP 94 HB2 -0.00 0.21 0.12 -0.04 2.71 2.99 2dvrA1 ASP 94 HB3 -0.01 -0.13 0.06 -0.04 2.70 2.58 2dvrA1 ASP 95 H -0.02 0.14 0.22 -0.55 8.40 8.19 2dvrA1 ASP 95 HA -0.04 0.09 0.48 -0.75 4.63 4.41 2dvrA1 ASP 95 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 2dvrA1 ASP 95 HB3 -0.08 0.04 0.01 -0.04 2.70 2.62 2dvrA1 ILE 96 H -0.06 0.02 -0.20 -0.55 8.25 7.47 2dvrA1 ILE 96 HA -0.12 0.11 0.44 -0.75 4.18 3.86 2dvrA1 ILE 96 HB -0.17 -0.05 0.09 -0.04 1.89 1.72 2dvrA1 ILE 96 HG12 -0.11 0.01 -0.06 -0.04 1.49 1.29 2dvrA1 ILE 96 HG13 -0.04 0.10 0.13 -0.04 1.21 1.35 2dvrA1 ILE 96 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2dvrA1 ILE 96 HD13 -0.67 -0.00 0.01 -0.04 0.88 0.18 2dvrA1 VAL 97 H 0.02 0.18 -0.39 -0.55 8.24 7.50 2dvrA1 VAL 97 HA 0.19 0.06 0.36 -0.75 4.13 3.99 2dvrA1 VAL 97 HB 0.05 0.18 0.06 -0.04 2.12 2.37 2dvrA1 VAL 97 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.89 2dvrA1 VAL 97 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.90 2dvrA1 LEU 98 H 0.00 0.18 -0.13 -0.55 8.37 7.88 2dvrA1 LEU 98 HA 0.02 0.01 0.44 -0.75 4.35 4.06 2dvrA1 LEU 98 HB2 -0.11 0.13 0.14 -0.04 1.64 1.76 2dvrA1 LEU 98 HB3 -0.03 -0.08 0.12 -0.04 1.64 1.61 2dvrA1 LEU 98 HG -0.02 0.09 0.06 -0.04 1.64 1.73 2dvrA1 LEU 98 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 2dvrA1 LEU 98 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2dvrA1 ALA 100 HA -0.11 -0.08 0.36 -0.75 4.34 3.76 2dvrA1 ALA 100 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 2dvrA1 GLN 101 H 0.15 0.67 -0.54 -0.55 8.47 8.20 2dvrA1 GLN 101 HA 0.04 0.00 0.38 -0.75 4.36 4.03 2dvrA1 GLN 101 HB2 0.03 0.06 0.12 -0.04 2.15 2.32 2dvrA1 GLN 101 HB3 -0.02 -0.11 0.03 -0.04 2.02 1.88 2dvrA1 GLN 101 HG2 -0.08 -0.07 0.01 -0.04 2.40 2.21 2dvrA1 GLN 101 HG3 0.17 0.55 0.07 -0.04 2.39 3.15 2dvrA1 GLN 101 HE21 -0.09 -0.05 -0.04 -0.04 6.97 6.76 2dvrA1 GLN 101 HE22 -0.19 -0.02 -0.03 -0.04 7.69 7.41 2dvrA1 THR 102 H 0.04 0.63 0.23 -0.55 8.28 8.64 2dvrA1 THR 102 HA 0.02 0.00 0.49 -0.75 4.39 4.14 2dvrA1 THR 102 HB 0.24 -0.01 0.06 -0.04 4.32 4.57 2dvrA1 THR 102 HG23 0.14 -0.03 -0.05 -0.04 1.22 1.25 2dvrA1 LEU 103 H -0.06 0.23 -0.15 -0.55 8.37 7.84 2dvrA1 LEU 103 HA -0.17 -0.02 0.44 -0.75 4.35 3.84 2dvrA1 LEU 103 HB2 -0.02 0.19 0.13 -0.04 1.64 1.90 2dvrA1 LEU 103 HB3 0.06 -0.01 0.03 -0.04 1.64 1.68 2dvrA1 LEU 103 HG -0.05 -0.07 -0.04 -0.04 1.64 1.44 2dvrA1 LEU 103 HD13 -0.31 0.06 -0.11 -0.04 0.93 0.52 2dvrA1 LEU 103 HD23 -0.20 -0.04 -0.05 -0.04 0.89 0.56 2dvrA1 GLU 104 H -0.42 0.64 -0.20 -0.55 8.60 8.07 2dvrA1 GLU 104 HA -0.75 0.00 0.33 -0.75 4.29 3.12 2dvrA1 GLU 104 HB2 -1.81 0.10 0.07 -0.04 2.09 0.41 2dvrA1 GLU 104 HB3 -0.40 0.05 0.11 -0.04 1.99 1.71 2dvrA1 GLU 104 HG2 -0.13 -0.05 -0.15 -0.04 2.34 1.97 2dvrA1 GLU 104 HG3 -0.26 -0.06 0.04 -0.04 2.34 2.01 2dvrA1 LYS 105 H -0.13 0.55 -0.14 -0.55 8.42 8.15 2dvrA1 LYS 105 HA -0.05 -0.01 0.57 -0.75 4.32 4.08 2dvrA1 LYS 105 HB2 -0.03 0.09 0.15 -0.04 1.87 2.04 2dvrA1 LYS 105 HB3 -0.03 -0.09 0.05 -0.04 1.79 1.69 2dvrA1 LYS 105 HG2 -0.04 -0.08 0.05 -0.04 1.46 1.34 2dvrA1 LYS 105 HG3 -0.06 0.48 0.19 -0.04 1.46 2.03 2dvrA1 LYS 105 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 2dvrA1 LYS 105 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 2dvrA1 LYS 105 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2dvrA1 LYS 105 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.91 2dvrA1 ILE 106 H -0.04 0.47 -0.07 -0.55 8.25 8.05 2dvrA1 ILE 106 HA -0.01 -0.03 0.56 -0.75 4.18 3.95 2dvrA1 ILE 106 HB -0.01 0.20 0.18 -0.04 1.89 2.22 2dvrA1 ILE 106 HG12 0.03 -0.05 0.03 -0.04 1.49 1.45 2dvrA1 ILE 106 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 2dvrA1 ILE 106 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2dvrA1 ILE 106 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2dvrA1 PHE 107 H 0.10 0.60 -0.09 -0.55 8.34 8.40 2dvrA1 PHE 107 HA -0.14 -0.01 0.38 -0.75 4.62 4.09 2dvrA1 PHE 107 HB2 -0.03 0.02 0.09 -0.04 3.15 3.19 2dvrA1 PHE 107 HB3 -0.14 0.17 0.21 -0.04 3.06 3.26 2dvrA1 PHE 107 HD2 -0.40 0.04 -0.00 -0.04 7.28 6.88 2dvrA1 PHE 107 HE2 -0.25 -0.02 -0.08 -0.04 7.38 7.00 2dvrA1 PHE 107 HZ 0.05 0.01 -0.13 -0.04 7.32 7.21 2dvrA1 LEU 108 H -0.05 0.51 -0.20 -0.55 8.37 8.09 2dvrA1 LEU 108 HA -0.44 0.00 0.32 -0.75 4.35 3.48 2dvrA1 LEU 108 HB2 -0.07 0.08 0.17 -0.04 1.64 1.78 2dvrA1 LEU 108 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.42 2dvrA1 LEU 108 HG 0.09 0.18 0.05 -0.04 1.64 1.91 2dvrA1 LEU 108 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2dvrA1 LEU 108 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 2dvrA1 GLN 109 H -0.08 0.60 0.01 -0.55 8.47 8.45 2dvrA1 GLN 109 HA -0.05 -0.02 0.55 -0.75 4.36 4.08 2dvrA1 GLN 109 HB2 -0.03 0.13 0.23 -0.04 2.15 2.44 2dvrA1 GLN 109 HB3 -0.02 -0.07 -0.01 -0.04 2.02 1.88 2dvrA1 GLN 109 HG2 -0.03 -0.07 0.06 -0.04 2.40 2.32 2dvrA1 GLN 109 HG3 -0.03 0.13 0.11 -0.04 2.39 2.56 2dvrA1 GLN 109 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 2dvrA1 GLN 109 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 2dvrA1 LYS 110 H -0.09 0.82 -0.08 -0.55 8.42 8.52 2dvrA1 LYS 110 HA 0.03 0.01 0.38 -0.75 4.32 3.99 2dvrA1 LYS 110 HB2 -0.09 0.10 0.06 -0.04 1.87 1.90 2dvrA1 LYS 110 HB3 -0.05 -0.07 -0.06 -0.04 1.79 1.56 2dvrA1 LYS 110 HG2 -0.02 0.12 -0.04 -0.04 1.46 1.47 2dvrA1 LYS 110 HG3 -0.05 0.02 -0.09 -0.04 1.46 1.30 2dvrA1 LYS 110 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2dvrA1 LYS 110 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.49 2dvrA1 LYS 110 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 2dvrA1 LYS 110 HE3 -0.01 0.07 -0.05 -0.04 2.99 2.96 2dvrA1 VAL 111 H -0.26 0.63 -0.07 -0.55 8.24 7.99 2dvrA1 VAL 111 HA -0.03 -0.01 0.49 -0.75 4.13 3.82 2dvrA1 VAL 111 HB -0.42 0.10 0.13 -0.04 2.12 1.88 2dvrA1 VAL 111 HG13 -0.15 -0.03 -0.13 -0.04 0.97 0.62 2dvrA1 VAL 111 HG23 -0.62 0.01 0.01 -0.04 0.95 0.31 2dvrA1 ALA 112 H -0.10 0.43 -0.37 -0.55 8.40 7.81 2dvrA1 ALA 112 HA -0.07 -0.02 0.42 -0.75 4.34 3.91 2dvrA1 ALA 112 HB3 -0.05 0.03 0.12 -0.04 1.41 1.46 2dvrA1 SER 113 H -0.00 0.35 -0.48 -0.55 8.46 7.78 2dvrA1 SER 113 HA -0.07 0.12 0.69 -0.75 4.49 4.47 2dvrA1 SER 113 HB2 0.13 0.07 0.11 -0.04 3.95 4.23 2dvrA1 SER 113 HB3 0.00 -0.09 0.09 -0.04 3.93 3.90 2dvrA1 PRO 115 HA -0.15 -0.07 0.07 -0.51 4.44 3.78 2dvrA1 PRO 115 HB2 -0.09 -0.11 -0.02 -0.04 2.28 2.02 2dvrA1 PRO 115 HB3 -0.12 0.03 0.14 -0.04 2.02 2.03 2dvrA1 PRO 115 HG2 -0.13 -0.13 -0.04 -0.04 2.03 1.69 2dvrA1 PRO 115 HG3 -0.10 0.02 0.02 -0.04 2.03 1.94 2dvrA1 PRO 115 HD2 -0.95 -0.04 -0.19 -0.04 3.68 2.46 2dvrA1 PRO 115 HD3 -0.82 0.10 -0.25 -0.04 3.65 2.64 2dvrA1 GLN 116 H -0.08 0.11 0.04 -0.55 8.47 8.00 2dvrA1 GLN 116 HA -0.06 0.33 0.96 -0.75 4.36 4.84 2dvrA1 GLN 116 HB2 -0.06 0.01 0.06 -0.04 2.15 2.13 2dvrA1 GLN 116 HB3 -0.04 -0.02 0.17 -0.04 2.02 2.09 2dvrA1 GLN 116 HG2 -0.08 0.08 -0.16 -0.04 2.40 2.21 2dvrA1 GLN 116 HG3 -0.05 0.01 0.01 -0.04 2.39 2.32 2dvrA1 GLN 116 HE21 -0.04 -0.09 -0.01 -0.04 6.97 6.80 2dvrA1 GLN 116 HE22 -0.08 0.11 -0.07 -0.04 7.69 7.62 2dvrA1 GLU 117 H -0.04 0.09 -0.13 -0.55 8.60 7.97 2dvrA1 GLU 117 HA -0.02 0.17 0.81 -0.75 4.29 4.49 2dvrA1 GLU 117 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.18 2dvrA1 GLU 117 HB3 -0.02 0.03 0.06 -0.04 1.99 2.03 2dvrA1 GLU 117 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.32 2dvrA1 GLU 117 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.23 2dvrA1 GLU 118 H -0.01 0.32 -0.12 -0.55 8.60 8.24 2dvrA1 GLU 118 HA -0.02 -0.03 0.44 -0.75 4.29 3.93 2dvrA1 GLU 118 HB2 -0.00 0.08 0.11 -0.04 2.09 2.24 2dvrA1 GLU 118 HB3 0.01 0.03 0.21 -0.04 1.99 2.19 2dvrA1 GLU 118 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.13 2dvrA1 GLU 118 HG3 0.01 -0.06 0.04 -0.04 2.34 2.30 2dvrA1 GLN 119 H -0.02 0.14 0.36 -0.55 8.47 8.40 2dvrA1 GLN 119 HA -0.04 0.13 1.00 -0.75 4.36 4.70 2dvrA1 GLN 119 HB2 -0.03 0.01 -0.00 -0.04 2.15 2.09 2dvrA1 GLN 119 HB3 -0.02 0.05 -0.36 -0.04 2.02 1.65 2dvrA1 GLN 119 HG2 -0.02 0.13 -0.05 -0.04 2.40 2.42 2dvrA1 GLN 119 HG3 -0.02 -0.08 0.12 -0.04 2.39 2.37 2dvrA1 GLN 119 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2dvrA1 GLN 119 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2dvrA1 GLU 120 H -0.09 0.14 0.13 -0.55 8.60 8.23 2dvrA1 GLU 120 HA -0.05 0.02 -0.04 -0.75 4.29 3.46 2dvrA1 GLU 120 HB2 -0.05 -0.03 0.76 -0.04 2.09 2.73 2dvrA1 GLU 120 HB3 -0.07 0.38 0.34 -0.04 1.99 2.60 2dvrA1 GLU 120 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 2dvrA1 GLU 120 HG3 -0.03 -0.05 -0.09 -0.04 2.34 2.13