============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 13 0.840 7.205 14.074 17.581 -99.200 -91.000 HIS 43 0.900 0.006 4.716 21.123 -99.200 -91.000 TRP 44 1.040 4.227 8.396 16.632 -99.200 -91.000 TRP6 44 1.020 6.475 8.706 17.301 -99.200 -91.000 HIS 50 0.900 1.869 18.814 18.206 -99.200 -91.000 PHE 56 1.000 -10.206 14.851 13.859 -99.200 -91.000 TRP 72 1.040 6.651 3.464 27.561 -99.200 -91.000 TRP6 72 1.020 7.140 5.551 28.556 -99.200 -91.000 HIS 76 0.900 2.068 3.529 30.941 -99.200 -91.000 HIS 96 0.900 -8.022 0.691 31.341 -99.200 -91.000 HIS 109 0.900 6.024 3.195 39.129 -99.200 -91.000 TYR 110 0.840 7.563 6.035 33.017 -99.200 -91.000 HIS 117 0.900 5.737 19.398 41.314 -99.200 -91.000 HIS 135 0.900 8.014 -5.759 34.987 -99.200 -91.000 TYR 136 0.840 14.510 -3.737 37.365 -99.200 -91.000 HIS 142 0.900 11.187 2.581 46.404 -99.200 -91.000 HIS 154 0.900 6.448 18.536 50.737 -99.200 -91.000 PHE 158 1.000 1.199 16.348 52.473 -99.200 -91.000 TYR 159 0.840 -3.750 12.735 46.429 -99.200 -91.000 HIS 175 0.900 17.238 1.645 53.134 -99.200 -91.000 PHE 188 1.000 6.893 15.231 53.871 -99.200 -91.000 TYR 197 0.840 14.682 2.564 64.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvwA1 GLY 3 HA2 -0.01 -0.04 0.11 -0.51 4.01 3.56 2dvwA1 GLY 3 HA3 0.00 0.01 0.14 -0.51 4.01 3.66 2dvwA1 CYS 4 H -0.06 0.16 0.01 -0.55 8.50 8.05 2dvwA1 CYS 4 HA -0.14 -0.17 0.40 -0.75 4.58 3.92 2dvwA1 CYS 4 HB2 -0.06 0.56 0.70 -0.04 2.97 4.14 2dvwA1 CYS 4 HB3 -0.08 -0.04 0.10 -0.04 2.97 2.91 2dvwA1 VAL 5 H -0.36 -0.04 0.16 -0.55 8.24 7.45 2dvwA1 VAL 5 HA -0.25 0.30 0.84 -0.75 4.13 4.26 2dvwA1 VAL 5 HB -0.80 0.00 0.06 -0.04 2.12 1.35 2dvwA1 VAL 5 HG13 -0.50 0.03 -0.17 -0.04 0.97 0.29 2dvwA1 VAL 5 HG23 -1.72 -0.03 -0.15 -0.04 0.95 -1.00 2dvwA1 SER 6 H -0.33 0.06 0.11 -0.55 8.46 7.74 2dvwA1 SER 6 HA -0.09 0.22 0.82 -0.75 4.49 4.68 2dvwA1 SER 6 HB2 -0.48 0.12 -0.18 -0.04 3.95 3.37 2dvwA1 SER 6 HB3 -0.42 0.01 -0.09 -0.04 3.93 3.39 2dvwA1 ASN 7 H -0.01 0.02 0.17 -0.55 8.53 8.18 2dvwA1 ASN 7 HA -0.04 0.25 0.65 -0.75 4.76 4.87 2dvwA1 ASN 7 HB2 -0.01 0.09 0.11 -0.04 2.88 3.03 2dvwA1 ASN 7 HB3 -0.01 0.07 0.07 -0.04 2.79 2.89 2dvwA1 ASN 7 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2dvwA1 ASN 7 HD22 0.01 0.09 -0.06 -0.04 7.74 7.74 2dvwA1 ILE 8 H -0.02 -0.04 -0.09 -0.55 8.25 7.55 2dvwA1 ILE 8 HA -0.00 0.24 0.78 -0.75 4.18 4.45 2dvwA1 ILE 8 HB 0.04 -0.10 0.04 -0.04 1.89 1.82 2dvwA1 ILE 8 HG12 0.04 -0.24 -0.03 -0.04 1.49 1.22 2dvwA1 ILE 8 HG13 0.05 0.23 -0.26 -0.04 1.21 1.19 2dvwA1 ILE 8 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2dvwA1 ILE 8 HD13 0.02 0.07 -0.06 -0.04 0.88 0.86 2dvwA1 MET 9 H -0.01 0.28 0.11 -0.55 8.47 8.30 2dvwA1 MET 9 HA -0.05 0.10 0.29 -0.75 4.52 4.11 2dvwA1 MET 9 HB2 -0.02 0.11 0.11 -0.04 2.15 2.30 2dvwA1 MET 9 HB3 -0.01 -0.00 0.09 -0.04 2.03 2.07 2dvwA1 MET 9 HG2 -0.02 0.08 -0.03 -0.04 2.63 2.63 2dvwA1 MET 9 HG3 -0.02 -0.03 -0.19 -0.04 2.56 2.28 2dvwA1 MET 9 HE3 -0.03 0.03 -0.03 -0.04 2.10 2.02 2dvwA1 ILE 10 H 0.01 0.16 -0.13 -0.55 8.25 7.74 2dvwA1 ILE 10 HA 0.02 0.08 0.32 -0.75 4.18 3.85 2dvwA1 ILE 10 HB 0.03 0.03 0.07 -0.04 1.89 1.98 2dvwA1 ILE 10 HG12 0.07 0.14 -0.11 -0.04 1.49 1.55 2dvwA1 ILE 10 HG13 0.08 -0.07 -0.08 -0.04 1.21 1.10 2dvwA1 ILE 10 HG23 0.06 0.03 -0.07 -0.04 0.93 0.90 2dvwA1 ILE 10 HD13 0.05 0.00 0.01 -0.04 0.88 0.91 2dvwA1 CYS 11 H -0.00 0.22 -0.52 -0.55 8.50 7.66 2dvwA1 CYS 11 HA 0.09 0.07 0.44 -0.75 4.58 4.43 2dvwA1 CYS 11 HB2 -0.11 0.09 0.01 -0.04 2.97 2.93 2dvwA1 CYS 11 HB3 -0.37 -0.00 -0.13 -0.04 2.97 2.43 2dvwA1 ASN 12 H -0.13 0.38 -0.10 -0.55 8.53 8.14 2dvwA1 ASN 12 HA -0.26 -0.00 0.48 -0.75 4.76 4.22 2dvwA1 ASN 12 HB2 -0.09 0.12 0.13 -0.04 2.88 3.01 2dvwA1 ASN 12 HB3 -0.10 0.04 0.04 -0.04 2.79 2.74 2dvwA1 ASN 12 HD21 -0.12 0.44 -0.07 -0.04 7.03 7.24 2dvwA1 ASN 12 HD22 -0.09 -0.03 -0.17 -0.04 7.74 7.41 2dvwA1 LEU 13 H -0.04 0.54 -0.20 -0.55 8.37 8.13 2dvwA1 LEU 13 HA -0.03 0.03 0.34 -0.75 4.35 3.93 2dvwA1 LEU 13 HB2 0.00 0.12 0.11 -0.04 1.64 1.82 2dvwA1 LEU 13 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 2dvwA1 LEU 13 HG -0.02 0.15 -0.08 -0.04 1.64 1.65 2dvwA1 LEU 13 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2dvwA1 LEU 13 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2dvwA1 ALA 14 H 0.04 0.54 -0.15 -0.55 8.40 8.29 2dvwA1 ALA 14 HA 0.09 -0.03 0.26 -0.75 4.34 3.91 2dvwA1 ALA 14 HB3 0.20 0.03 0.13 -0.04 1.41 1.73 2dvwA1 TYR 15 H 0.14 0.53 -0.21 -0.55 8.29 8.20 2dvwA1 TYR 15 HA 0.25 0.07 0.32 -0.75 4.56 4.44 2dvwA1 TYR 15 HB2 -0.15 -0.07 0.06 -0.04 3.06 2.86 2dvwA1 TYR 15 HB3 -0.17 0.02 0.06 -0.04 2.98 2.85 2dvwA1 TYR 15 HD2 0.17 0.06 -0.04 -0.04 7.15 7.30 2dvwA1 TYR 15 HE2 0.11 0.02 -0.11 -0.04 6.85 6.82 2dvwA1 SER 16 H 0.05 0.54 -0.16 -0.55 8.46 8.35 2dvwA1 SER 16 HA -0.04 0.12 0.52 -0.75 4.49 4.34 2dvwA1 SER 16 HB2 -0.04 -0.11 0.06 -0.04 3.95 3.81 2dvwA1 SER 16 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.95 2dvwA1 GLY 17 H -0.17 0.34 -0.64 -0.55 8.43 7.40 2dvwA1 GLY 17 HA2 -0.78 -0.01 0.25 -0.51 4.01 2.96 2dvwA1 GLY 17 HA3 -0.81 0.09 0.42 -0.51 4.01 3.20 2dvwA1 LYS 18 H -0.12 0.38 -0.25 -0.55 8.42 7.88 2dvwA1 LYS 18 HA -0.10 0.11 0.49 -0.75 4.32 4.06 2dvwA1 LYS 18 HB2 -0.06 -0.05 0.15 -0.04 1.87 1.87 2dvwA1 LYS 18 HB3 -0.06 -0.11 0.09 -0.04 1.79 1.66 2dvwA1 LYS 18 HG2 -0.06 0.09 -0.05 -0.04 1.46 1.39 2dvwA1 LYS 18 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.35 2dvwA1 LYS 18 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.53 2dvwA1 LYS 18 HD3 -0.08 0.04 -0.15 -0.04 1.68 1.46 2dvwA1 LYS 18 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 2dvwA1 LYS 18 HE3 -0.06 0.18 -0.04 -0.04 2.99 3.03 2dvwA1 LEU 19 H -0.12 0.62 0.19 -0.55 8.37 8.52 2dvwA1 LEU 19 HA -0.10 0.04 0.25 -0.75 4.35 3.79 2dvwA1 LEU 19 HB2 -0.09 0.06 0.07 -0.04 1.64 1.65 2dvwA1 LEU 19 HB3 -0.08 -0.00 0.15 -0.04 1.64 1.67 2dvwA1 LEU 19 HG -0.11 0.02 -0.23 -0.04 1.64 1.28 2dvwA1 LEU 19 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 2dvwA1 LEU 19 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 2dvwA1 ASP 20 H -0.08 0.16 -0.04 -0.55 8.40 7.88 2dvwA1 ASP 20 HA -0.12 0.12 0.41 -0.75 4.63 4.28 2dvwA1 ASP 20 HB2 -0.06 -0.01 0.07 -0.04 2.71 2.67 2dvwA1 ASP 20 HB3 -0.06 0.06 0.00 -0.04 2.70 2.66 2dvwA1 GLU 21 H -0.06 0.10 -0.23 -0.55 8.60 7.86 2dvwA1 GLU 21 HA -0.04 0.08 0.37 -0.75 4.29 3.94 2dvwA1 GLU 21 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.06 2dvwA1 GLU 21 HB3 -0.04 0.07 0.01 -0.04 1.99 1.99 2dvwA1 GLU 21 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.18 2dvwA1 GLU 21 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 2dvwA1 LEU 22 H -0.07 0.53 -0.23 -0.55 8.37 8.06 2dvwA1 LEU 22 HA -0.01 -0.03 0.33 -0.75 4.35 3.89 2dvwA1 LEU 22 HB2 -0.01 -0.00 -0.05 -0.04 1.64 1.53 2dvwA1 LEU 22 HB3 -0.06 0.09 0.04 -0.04 1.64 1.67 2dvwA1 LEU 22 HG 0.07 -0.07 -0.03 -0.04 1.64 1.57 2dvwA1 LEU 22 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.87 2dvwA1 LEU 22 HD23 0.12 0.01 -0.42 -0.04 0.89 0.56 2dvwA1 LYS 23 H -0.21 0.62 -0.10 -0.55 8.42 8.17 2dvwA1 LYS 23 HA -0.56 0.03 0.39 -0.75 4.32 3.42 2dvwA1 LYS 23 HB2 -0.30 0.07 0.14 -0.04 1.87 1.73 2dvwA1 LYS 23 HB3 -0.45 0.00 -0.03 -0.04 1.79 1.27 2dvwA1 LYS 23 HG2 -2.07 -0.00 -0.00 -0.04 1.46 -0.65 2dvwA1 LYS 23 HG3 -0.72 0.00 0.03 -0.04 1.46 0.73 2dvwA1 LYS 23 HD2 -0.33 -0.05 -0.08 -0.04 1.69 1.19 2dvwA1 LYS 23 HD3 -0.27 -0.03 -0.15 -0.04 1.68 1.19 2dvwA1 LYS 23 HE2 -0.23 0.02 -0.04 -0.04 2.99 2.69 2dvwA1 LYS 23 HE3 -0.28 0.02 -0.04 -0.04 2.99 2.66 2dvwA1 GLU 24 H -0.10 0.52 -0.22 -0.55 8.60 8.25 2dvwA1 GLU 24 HA -0.03 0.03 0.37 -0.75 4.29 3.91 2dvwA1 GLU 24 HB2 -0.05 0.09 0.12 -0.04 2.09 2.21 2dvwA1 GLU 24 HB3 -0.04 0.08 0.19 -0.04 1.99 2.18 2dvwA1 GLU 24 HG2 -0.01 -0.01 -0.18 -0.04 2.34 2.09 2dvwA1 GLU 24 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.28 2dvwA1 ARG 25 H -0.01 0.63 -0.03 -0.55 8.46 8.50 2dvwA1 ARG 25 HA 0.01 0.05 0.49 -0.75 4.34 4.14 2dvwA1 ARG 25 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 2dvwA1 ARG 25 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 2dvwA1 ARG 25 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 2dvwA1 ARG 25 HG3 -0.01 0.23 0.08 -0.04 1.67 1.93 2dvwA1 ARG 25 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.13 2dvwA1 ARG 25 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.05 2dvwA1 ILE 26 H 0.06 0.53 -0.17 -0.55 8.25 8.12 2dvwA1 ILE 26 HA 0.08 0.10 0.37 -0.75 4.18 3.97 2dvwA1 ILE 26 HB 0.28 0.15 0.10 -0.04 1.89 2.38 2dvwA1 ILE 26 HG12 0.10 -0.12 -0.11 -0.04 1.49 1.32 2dvwA1 ILE 26 HG13 0.10 0.02 0.02 -0.04 1.21 1.32 2dvwA1 ILE 26 HG23 0.17 -0.01 -0.14 -0.04 0.93 0.90 2dvwA1 ILE 26 HD13 0.19 -0.02 -0.10 -0.04 0.88 0.90 2dvwA1 LEU 27 H 0.10 0.55 -0.23 -0.55 8.37 8.24 2dvwA1 LEU 27 HA 0.11 0.03 0.37 -0.75 4.35 4.12 2dvwA1 LEU 27 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 2dvwA1 LEU 27 HB3 0.06 -0.05 0.01 -0.04 1.64 1.63 2dvwA1 LEU 27 HG 0.28 0.08 0.05 -0.04 1.64 2.00 2dvwA1 LEU 27 HD13 0.06 -0.04 -0.08 -0.04 0.93 0.83 2dvwA1 LEU 27 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.01 2dvwA1 ALA 28 H 0.04 0.23 -0.50 -0.55 8.40 7.62 2dvwA1 ALA 28 HA 0.02 0.07 0.55 -0.75 4.34 4.23 2dvwA1 ALA 28 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2dvwA1 ASP 29 H 0.04 0.55 -0.06 -0.55 8.40 8.38 2dvwA1 ASP 29 HA 0.02 0.14 0.88 -0.75 4.63 4.91 2dvwA1 ASP 29 HB2 0.02 0.04 -0.03 -0.04 2.71 2.70 2dvwA1 ASP 29 HB3 0.03 -0.00 0.21 -0.04 2.70 2.90 2dvwA1 LYS 30 H 0.03 0.25 -0.00 -0.55 8.42 8.13 2dvwA1 LYS 30 HA 0.04 0.22 0.41 -0.75 4.32 4.23 2dvwA1 LYS 30 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 2dvwA1 LYS 30 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 2dvwA1 LYS 30 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 2dvwA1 LYS 30 HG3 0.01 0.10 0.04 -0.04 1.46 1.57 2dvwA1 LYS 30 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 2dvwA1 LYS 30 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 2dvwA1 LYS 30 HE2 -0.01 0.02 0.00 -0.04 2.99 2.95 2dvwA1 LYS 30 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.83 2dvwA1 SER 31 H 0.02 0.09 -0.35 -0.55 8.46 7.68 2dvwA1 SER 31 HA 0.02 0.12 0.38 -0.75 4.49 4.25 2dvwA1 SER 31 HB2 0.02 0.02 0.04 -0.04 3.95 3.99 2dvwA1 SER 31 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 2dvwA1 LEU 32 H 0.04 0.54 -0.24 -0.55 8.37 8.16 2dvwA1 LEU 32 HA 0.04 -0.02 0.38 -0.75 4.35 4.00 2dvwA1 LEU 32 HB2 0.05 0.18 0.05 -0.04 1.64 1.89 2dvwA1 LEU 32 HB3 0.05 -0.13 0.01 -0.04 1.64 1.53 2dvwA1 LEU 32 HG 0.03 0.08 0.08 -0.04 1.64 1.79 2dvwA1 LEU 32 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 2dvwA1 LEU 32 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 2dvwA1 ALA 33 H 0.04 0.45 -0.37 -0.55 8.40 7.98 2dvwA1 ALA 33 HA 0.07 -0.05 0.37 -0.75 4.34 3.98 2dvwA1 ALA 33 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 2dvwA1 THR 34 H 0.04 0.43 -0.36 -0.55 8.28 7.84 2dvwA1 THR 34 HA 0.06 0.12 0.96 -0.75 4.39 4.77 2dvwA1 THR 34 HB 0.04 -0.04 0.17 -0.04 4.32 4.44 2dvwA1 THR 34 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 2dvwA1 ARG 35 H 0.06 0.31 -0.16 -0.55 8.46 8.12 2dvwA1 ARG 35 HA 0.05 0.06 0.55 -0.75 4.34 4.24 2dvwA1 ARG 35 HB2 0.04 0.04 0.10 -0.04 1.90 2.04 2dvwA1 ARG 35 HB3 0.06 -0.06 0.13 -0.04 1.80 1.89 2dvwA1 ARG 35 HG2 0.05 0.06 -0.18 -0.04 1.67 1.55 2dvwA1 ARG 35 HG3 0.04 0.03 0.05 -0.04 1.67 1.75 2dvwA1 ARG 35 HD2 0.04 -0.10 -0.00 -0.04 3.22 3.11 2dvwA1 ARG 35 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 2dvwA1 THR 36 H 0.05 0.14 0.19 -0.55 8.28 8.11 2dvwA1 THR 36 HA 0.09 0.27 0.59 -0.75 4.39 4.59 2dvwA1 THR 36 HB 0.03 -0.09 -0.01 -0.04 4.32 4.22 2dvwA1 THR 36 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 2dvwA1 ASP 37 H 0.10 0.39 0.29 -0.55 8.40 8.63 2dvwA1 ASP 37 HA 0.06 0.29 0.91 -0.75 4.63 5.14 2dvwA1 ASP 37 HB2 0.11 -0.25 0.28 -0.04 2.71 2.81 2dvwA1 ASP 37 HB3 0.14 0.06 0.06 -0.04 2.70 2.92 2dvwA1 GLN 38 H 0.06 0.07 0.19 -0.55 8.47 8.24 2dvwA1 GLN 38 HA 0.02 0.18 0.39 -0.75 4.36 4.21 2dvwA1 GLN 38 HB2 0.02 0.10 0.16 -0.04 2.15 2.39 2dvwA1 GLN 38 HB3 0.02 0.01 0.15 -0.04 2.02 2.16 2dvwA1 GLN 38 HG2 0.06 -0.21 0.10 -0.04 2.40 2.31 2dvwA1 GLN 38 HG3 0.04 0.08 -0.19 -0.04 2.39 2.28 2dvwA1 GLN 38 HE21 -0.00 0.09 -0.09 -0.04 6.97 6.93 2dvwA1 GLN 38 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.62 2dvwA1 ASP 39 H 0.06 -0.10 -0.54 -0.55 8.40 7.28 2dvwA1 ASP 39 HA -0.03 0.32 0.91 -0.75 4.63 5.08 2dvwA1 ASP 39 HB2 -0.02 -0.08 0.02 -0.04 2.71 2.60 2dvwA1 ASP 39 HB3 -0.14 -0.01 0.15 -0.04 2.70 2.66 2dvwA1 SER 40 H -0.00 0.57 -0.14 -0.55 8.46 8.33 2dvwA1 SER 40 HA -0.01 0.11 0.30 -0.75 4.49 4.13 2dvwA1 SER 40 HB2 -0.07 -0.09 0.01 -0.04 3.95 3.76 2dvwA1 SER 40 HB3 -0.05 0.13 0.23 -0.04 3.93 4.19 2dvwA1 ARG 41 H -0.02 -0.15 -0.21 -0.55 8.46 7.53 2dvwA1 ARG 41 HA -0.50 0.26 0.81 -0.75 4.34 4.15 2dvwA1 ARG 41 HB2 -0.03 -0.15 -0.02 -0.04 1.90 1.66 2dvwA1 ARG 41 HB3 -0.33 0.08 -0.01 -0.04 1.80 1.49 2dvwA1 ARG 41 HG2 -0.74 0.07 -0.06 -0.04 1.67 0.90 2dvwA1 ARG 41 HG3 -0.41 0.04 -0.17 -0.04 1.67 1.09 2dvwA1 ARG 41 HD2 -1.31 0.00 -0.08 -0.04 3.22 1.79 2dvwA1 ARG 41 HD3 -1.35 -0.04 -0.14 -0.04 3.22 1.65 2dvwA1 THR 42 H 0.61 0.06 0.12 -0.55 8.28 8.52 2dvwA1 THR 42 HA 0.20 0.46 0.81 -0.75 4.39 5.11 2dvwA1 THR 42 HB 0.13 0.13 0.09 -0.04 4.32 4.62 2dvwA1 THR 42 HG23 0.15 0.05 -0.34 -0.04 1.22 1.04 2dvwA1 ALA 43 H 0.16 0.40 0.09 -0.55 8.40 8.51 2dvwA1 ALA 43 HA 0.30 0.02 0.36 -0.75 4.34 4.25 2dvwA1 ALA 43 HB3 0.14 0.05 0.04 -0.04 1.41 1.60 2dvwA1 LEU 44 H 0.09 0.18 -0.24 -0.55 8.37 7.85 2dvwA1 LEU 44 HA 0.06 0.09 0.34 -0.75 4.35 4.08 2dvwA1 LEU 44 HB2 -0.03 0.11 0.06 -0.04 1.64 1.74 2dvwA1 LEU 44 HB3 -0.18 -0.04 0.05 -0.04 1.64 1.42 2dvwA1 LEU 44 HG -0.16 -0.06 -0.21 -0.04 1.64 1.17 2dvwA1 LEU 44 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2dvwA1 LEU 44 HD23 -0.10 0.04 -0.02 -0.04 0.89 0.76 2dvwA1 HIS 45 H -0.04 0.07 -0.15 -0.55 8.41 7.75 2dvwA1 HIS 45 HA -0.04 0.07 0.33 -0.75 4.63 4.23 2dvwA1 HIS 45 HB2 -0.33 -0.01 0.09 -0.04 3.26 2.98 2dvwA1 HIS 45 HB3 -0.34 0.04 -0.02 -0.04 3.20 2.83 2dvwA1 HIS 45 HD2 -0.01 0.01 -0.14 -0.04 6.97 6.78 2dvwA1 HIS 45 HE1 0.01 0.07 -0.11 -0.04 7.75 7.67 2dvwA1 TRP 46 H 0.27 0.34 -0.27 -0.55 7.97 7.75 2dvwA1 TRP 46 HA 0.12 0.07 0.38 -0.75 4.62 4.44 2dvwA1 TRP 46 HB2 0.13 0.04 0.07 -0.04 3.23 3.43 2dvwA1 TRP 46 HB3 0.21 0.01 -0.05 -0.04 3.23 3.37 2dvwA1 TRP 46 HD1 0.06 0.09 -0.21 -0.04 7.22 7.12 2dvwA1 TRP 46 HE1 -0.03 -0.13 -0.12 -0.04 10.20 9.87 2dvwA1 TRP 46 HE3 -0.23 0.02 -0.00 -0.04 7.59 7.34 2dvwA1 TRP 46 HZ2 -0.12 -0.03 -0.06 -0.04 7.44 7.19 2dvwA1 TRP 46 HZ3 -0.54 0.07 -0.05 -0.04 7.13 6.57 2dvwA1 TRP 46 HH2 -0.22 0.08 -0.02 -0.04 7.19 6.99 2dvwA1 ALA 47 H 0.28 0.58 -0.18 -0.55 8.40 8.53 2dvwA1 ALA 47 HA 0.28 0.12 0.30 -0.75 4.34 4.28 2dvwA1 ALA 47 HB3 0.17 -0.00 0.02 -0.04 1.41 1.56 2dvwA1 CYS 48 H 0.10 0.58 -0.26 -0.55 8.50 8.37 2dvwA1 CYS 48 HA 0.04 -0.04 0.35 -0.75 4.58 4.19 2dvwA1 CYS 48 HB2 0.04 0.10 0.12 -0.04 2.97 3.20 2dvwA1 CYS 48 HB3 0.04 -0.06 -0.08 -0.04 2.97 2.83 2dvwA1 SER 49 H 0.11 0.44 -0.18 -0.55 8.46 8.28 2dvwA1 SER 49 HA 0.06 0.04 0.30 -0.75 4.49 4.13 2dvwA1 SER 49 HB2 -0.03 -0.06 0.08 -0.04 3.95 3.90 2dvwA1 SER 49 HB3 0.35 0.09 0.14 -0.04 3.93 4.47 2dvwA1 ALA 50 H 0.17 0.39 -0.16 -0.55 8.40 8.25 2dvwA1 ALA 50 HA -0.14 0.10 0.53 -0.75 4.34 4.08 2dvwA1 ALA 50 HB3 -0.61 -0.03 0.13 -0.04 1.41 0.86 2dvwA1 GLY 51 H -0.09 0.29 -0.43 -0.55 8.43 7.65 2dvwA1 GLY 51 HA2 -0.06 -0.01 0.25 -0.51 4.01 3.68 2dvwA1 GLY 51 HA3 -0.12 0.13 0.52 -0.51 4.01 4.03 2dvwA1 HIS 52 H -0.17 0.42 0.00 -0.55 8.41 8.12 2dvwA1 HIS 52 HA 0.00 0.14 0.68 -0.75 4.63 4.70 2dvwA1 HIS 52 HB2 0.04 -0.01 0.23 -0.04 3.26 3.48 2dvwA1 HIS 52 HB3 0.01 -0.16 0.12 -0.04 3.20 3.13 2dvwA1 HIS 52 HD2 -0.00 0.21 0.14 -0.04 6.97 7.27 2dvwA1 HIS 52 HE1 -0.09 0.02 -0.09 -0.04 7.75 7.55 2dvwA1 THR 53 H 0.06 0.43 0.12 -0.55 8.28 8.34 2dvwA1 THR 53 HA 0.05 0.04 0.20 -0.75 4.39 3.93 2dvwA1 THR 53 HB 0.04 0.00 0.06 -0.04 4.32 4.39 2dvwA1 THR 53 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 2dvwA1 GLU 54 H 0.07 0.14 -0.14 -0.55 8.60 8.12 2dvwA1 GLU 54 HA 0.06 0.09 0.37 -0.75 4.29 4.05 2dvwA1 GLU 54 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 2dvwA1 GLU 54 HB3 0.02 0.04 -0.03 -0.04 1.99 1.99 2dvwA1 GLU 54 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 2dvwA1 GLU 54 HG3 0.03 -0.05 0.06 -0.04 2.34 2.35 2dvwA1 ILE 55 H 0.09 0.17 -0.21 -0.55 8.25 7.75 2dvwA1 ILE 55 HA 0.12 0.03 0.36 -0.75 4.18 3.93 2dvwA1 ILE 55 HB 0.15 0.16 0.11 -0.04 1.89 2.27 2dvwA1 ILE 55 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.35 2dvwA1 ILE 55 HG13 0.01 -0.08 0.01 -0.04 1.21 1.12 2dvwA1 ILE 55 HG23 0.14 -0.00 -0.16 -0.04 0.93 0.87 2dvwA1 ILE 55 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 2dvwA1 VAL 56 H 0.11 0.45 -0.22 -0.55 8.24 8.03 2dvwA1 VAL 56 HA 0.08 -0.01 0.32 -0.75 4.13 3.76 2dvwA1 VAL 56 HB 0.06 0.13 0.05 -0.04 2.12 2.32 2dvwA1 VAL 56 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 2dvwA1 VAL 56 HG23 0.07 0.03 -0.18 -0.04 0.95 0.83 2dvwA1 GLU 57 H 0.08 0.57 -0.14 -0.55 8.60 8.56 2dvwA1 GLU 57 HA 0.04 0.01 0.33 -0.75 4.29 3.91 2dvwA1 GLU 57 HB2 0.08 0.07 0.13 -0.04 2.09 2.33 2dvwA1 GLU 57 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 2dvwA1 GLU 57 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.29 2dvwA1 GLU 57 HG3 0.05 0.28 0.01 -0.04 2.34 2.63 2dvwA1 PHE 58 H 0.21 0.57 -0.13 -0.55 8.34 8.44 2dvwA1 PHE 58 HA 0.01 0.02 0.39 -0.75 4.62 4.29 2dvwA1 PHE 58 HB2 0.01 -0.03 0.08 -0.04 3.15 3.18 2dvwA1 PHE 58 HB3 0.02 0.12 0.15 -0.04 3.06 3.31 2dvwA1 PHE 58 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 2dvwA1 PHE 58 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 2dvwA1 PHE 58 HZ 0.01 0.06 -0.05 -0.04 7.32 7.30 2dvwA1 LEU 59 H 0.12 0.54 -0.15 -0.55 8.37 8.33 2dvwA1 LEU 59 HA -0.22 0.01 0.37 -0.75 4.35 3.76 2dvwA1 LEU 59 HB2 0.03 0.12 0.16 -0.04 1.64 1.90 2dvwA1 LEU 59 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.55 2dvwA1 LEU 59 HG 0.18 0.18 0.03 -0.04 1.64 1.99 2dvwA1 LEU 59 HD13 0.10 -0.05 -0.19 -0.04 0.93 0.74 2dvwA1 LEU 59 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 2dvwA1 LEU 60 H -0.02 0.64 -0.06 -0.55 8.37 8.38 2dvwA1 LEU 60 HA -0.05 0.04 0.37 -0.75 4.35 3.95 2dvwA1 LEU 60 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 2dvwA1 LEU 60 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.58 2dvwA1 LEU 60 HG -0.00 0.30 -0.04 -0.04 1.64 1.86 2dvwA1 LEU 60 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2dvwA1 LEU 60 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 2dvwA1 GLN 61 H -0.07 0.64 -0.11 -0.55 8.47 8.39 2dvwA1 GLN 61 HA -0.04 0.03 0.43 -0.75 4.36 4.02 2dvwA1 GLN 61 HB2 -0.04 -0.05 0.04 -0.04 2.15 2.06 2dvwA1 GLN 61 HB3 -0.01 -0.07 0.09 -0.04 2.02 1.99 2dvwA1 GLN 61 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.33 2dvwA1 GLN 61 HG3 -0.18 0.46 0.24 -0.04 2.39 2.87 2dvwA1 GLN 61 HE21 0.11 -0.04 -0.03 -0.04 6.97 6.96 2dvwA1 GLN 61 HE22 0.07 -0.02 -0.04 -0.04 7.69 7.66 2dvwA1 LEU 62 H -0.23 0.37 -0.41 -0.55 8.37 7.55 2dvwA1 LEU 62 HA -0.17 -0.01 0.41 -0.75 4.35 3.83 2dvwA1 LEU 62 HB2 -0.51 0.18 0.19 -0.04 1.64 1.46 2dvwA1 LEU 62 HB3 -0.21 -0.03 0.03 -0.04 1.64 1.39 2dvwA1 LEU 62 HG -0.32 -0.03 0.02 -0.04 1.64 1.27 2dvwA1 LEU 62 HD13 -0.33 -0.03 -0.04 -0.04 0.93 0.48 2dvwA1 LEU 62 HD23 -0.09 -0.01 0.05 -0.04 0.89 0.80 2dvwA1 GLY 63 H -0.09 0.35 -0.48 -0.55 8.43 7.66 2dvwA1 GLY 63 HA2 -0.05 0.08 0.27 -0.51 4.01 3.80 2dvwA1 GLY 63 HA3 -0.05 0.05 0.57 -0.51 4.01 4.08 2dvwA1 VAL 64 H -0.07 0.24 -0.04 -0.55 8.24 7.82 2dvwA1 VAL 64 HA -0.03 0.07 0.38 -0.75 4.13 3.80 2dvwA1 VAL 64 HB -0.02 -0.01 0.03 -0.04 2.12 2.09 2dvwA1 VAL 64 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 2dvwA1 VAL 64 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.62 2dvwA1 PRO 65 HA -0.03 0.12 0.47 -0.51 4.44 4.50 2dvwA1 PRO 65 HB2 0.00 -0.09 0.05 -0.04 2.28 2.20 2dvwA1 PRO 65 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 2dvwA1 PRO 65 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2dvwA1 PRO 65 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 2dvwA1 PRO 65 HD2 0.00 0.02 0.18 -0.04 3.68 3.85 2dvwA1 PRO 65 HD3 -0.01 0.18 0.21 -0.04 3.65 4.00 2dvwA1 VAL 66 H -0.06 0.16 0.16 -0.55 8.24 7.95 2dvwA1 VAL 66 HA -0.07 0.24 1.00 -0.75 4.13 4.54 2dvwA1 VAL 66 HB -0.07 -0.10 0.08 -0.04 2.12 1.99 2dvwA1 VAL 66 HG13 -0.05 0.05 -0.12 -0.04 0.97 0.81 2dvwA1 VAL 66 HG23 -0.11 0.01 -0.24 -0.04 0.95 0.57 2dvwA1 ASN 67 H -0.05 0.06 0.02 -0.55 8.53 8.02 2dvwA1 ASN 67 HA -0.01 0.17 0.99 -0.75 4.76 5.16 2dvwA1 ASN 67 HB2 -0.08 0.04 0.06 -0.04 2.88 2.86 2dvwA1 ASN 67 HB3 0.07 0.02 0.16 -0.04 2.79 3.00 2dvwA1 ASN 67 HD21 -0.69 0.47 -0.07 -0.04 7.03 6.70 2dvwA1 ASN 67 HD22 -0.45 -0.00 -0.03 -0.04 7.74 7.22 2dvwA1 ASP 68 H 0.02 0.05 -0.16 -0.55 8.40 7.77 2dvwA1 ASP 68 HA 0.08 0.06 0.45 -0.75 4.63 4.47 2dvwA1 ASP 68 HB2 0.10 -0.04 0.03 -0.04 2.71 2.75 2dvwA1 ASP 68 HB3 0.14 0.12 -0.06 -0.04 2.70 2.86 2dvwA1 LYS 69 H 0.10 0.12 0.17 -0.55 8.42 8.25 2dvwA1 LYS 69 HA 0.19 0.13 0.40 -0.75 4.32 4.29 2dvwA1 LYS 69 HB2 0.06 0.01 0.00 -0.04 1.87 1.90 2dvwA1 LYS 69 HB3 0.07 -0.18 -0.37 -0.04 1.79 1.26 2dvwA1 LYS 69 HG2 0.13 -0.06 -0.16 -0.04 1.46 1.32 2dvwA1 LYS 69 HG3 0.10 0.03 0.05 -0.04 1.46 1.59 2dvwA1 LYS 69 HD2 0.05 -0.06 0.04 -0.04 1.69 1.68 2dvwA1 LYS 69 HD3 0.03 0.16 0.11 -0.04 1.68 1.94 2dvwA1 LYS 69 HE2 0.11 -0.07 0.06 -0.04 2.99 3.05 2dvwA1 LYS 69 HE3 0.08 -0.05 0.06 -0.04 2.99 3.04 2dvwA1 ASP 70 H 0.01 0.40 0.09 -0.55 8.40 8.35 2dvwA1 ASP 70 HA -0.22 0.46 0.62 -0.75 4.63 4.73 2dvwA1 ASP 70 HB2 -0.32 0.20 0.09 -0.04 2.71 2.64 2dvwA1 ASP 70 HB3 -0.65 -0.01 0.04 -0.04 2.70 2.05 2dvwA1 ASP 71 H -0.11 0.64 0.20 -0.55 8.40 8.58 2dvwA1 ASP 71 HA -0.02 0.16 0.34 -0.75 4.63 4.35 2dvwA1 ASP 71 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 2dvwA1 ASP 71 HB3 -0.03 -0.00 -0.06 -0.04 2.70 2.57 2dvwA1 ALA 72 H -0.03 0.02 -0.40 -0.55 8.40 7.44 2dvwA1 ALA 72 HA 0.05 0.26 0.78 -0.75 4.34 4.68 2dvwA1 ALA 72 HB3 0.02 -0.00 0.05 -0.04 1.41 1.45 2dvwA1 GLY 73 H 0.05 0.68 -0.36 -0.55 8.43 8.26 2dvwA1 GLY 73 HA2 0.03 0.16 0.24 -0.51 4.01 3.93 2dvwA1 GLY 73 HA3 0.01 -0.01 0.57 -0.51 4.01 4.07 2dvwA1 TRP 74 H 0.32 -0.02 -0.28 -0.55 7.97 7.44 2dvwA1 TRP 74 HA -0.38 0.12 0.58 -0.75 4.62 4.19 2dvwA1 TRP 74 HB2 -0.15 -0.09 0.07 -0.04 3.23 3.02 2dvwA1 TRP 74 HB3 -0.09 0.07 -0.10 -0.04 3.23 3.08 2dvwA1 TRP 74 HD1 -0.15 -0.02 -0.34 -0.04 7.22 6.67 2dvwA1 TRP 74 HE1 -0.10 0.02 -0.05 -0.04 10.20 10.03 2dvwA1 TRP 74 HE3 -0.12 -0.05 -0.31 -0.04 7.59 7.07 2dvwA1 TRP 74 HZ2 -0.24 0.01 -0.07 -0.04 7.44 7.10 2dvwA1 TRP 74 HZ3 -0.36 0.10 -0.18 -0.04 7.13 6.65 2dvwA1 TRP 74 HH2 -0.82 0.05 -0.08 -0.04 7.19 6.29 2dvwA1 SER 75 H 0.46 0.15 0.13 -0.55 8.46 8.66 2dvwA1 SER 75 HA 0.25 0.38 0.47 -0.75 4.49 4.84 2dvwA1 SER 75 HB2 0.13 0.12 0.05 -0.04 3.95 4.20 2dvwA1 SER 75 HB3 0.23 0.14 0.00 -0.04 3.93 4.27 2dvwA1 PRO 76 HA 0.04 0.02 0.36 -0.51 4.44 4.36 2dvwA1 PRO 76 HB2 -0.05 0.12 0.04 -0.04 2.28 2.35 2dvwA1 PRO 76 HB3 -0.10 -0.00 -0.03 -0.04 2.02 1.84 2dvwA1 PRO 76 HG2 -0.19 0.11 -0.04 -0.04 2.03 1.88 2dvwA1 PRO 76 HG3 -0.60 -0.09 -0.03 -0.04 2.03 1.27 2dvwA1 PRO 76 HD2 0.01 0.26 0.12 -0.04 3.68 4.03 2dvwA1 PRO 76 HD3 0.07 0.53 0.11 -0.04 3.65 4.31 2dvwA1 LEU 77 H 0.03 0.23 -0.24 -0.55 8.37 7.84 2dvwA1 LEU 77 HA 0.00 0.07 0.36 -0.75 4.35 4.03 2dvwA1 LEU 77 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.60 2dvwA1 LEU 77 HB3 -0.10 0.04 -0.07 -0.04 1.64 1.48 2dvwA1 LEU 77 HG -0.08 -0.06 -0.14 -0.04 1.64 1.32 2dvwA1 LEU 77 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2dvwA1 LEU 77 HD23 -0.06 0.06 -0.28 -0.04 0.89 0.57 2dvwA1 HIS 78 H 0.15 0.19 -0.34 -0.55 8.41 7.86 2dvwA1 HIS 78 HA -0.01 0.03 0.36 -0.75 4.63 4.26 2dvwA1 HIS 78 HB2 0.08 0.11 0.07 -0.04 3.26 3.48 2dvwA1 HIS 78 HB3 -0.52 0.00 -0.13 -0.04 3.20 2.51 2dvwA1 HIS 78 HD2 -0.16 -0.03 -0.42 -0.04 6.97 6.32 2dvwA1 HIS 78 HE1 -0.06 0.04 -0.47 -0.04 7.75 7.21 2dvwA1 ILE 79 H 0.29 0.41 -0.26 -0.55 8.25 8.14 2dvwA1 ILE 79 HA 0.35 0.04 0.27 -0.75 4.18 4.09 2dvwA1 ILE 79 HB 0.12 0.08 0.08 -0.04 1.89 2.13 2dvwA1 ILE 79 HG12 0.12 -0.03 -0.08 -0.04 1.49 1.46 2dvwA1 ILE 79 HG13 0.36 0.12 -0.14 -0.04 1.21 1.50 2dvwA1 ILE 79 HG23 0.01 0.04 -0.21 -0.04 0.93 0.72 2dvwA1 ILE 79 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.78 2dvwA1 ALA 80 H 0.09 0.66 -0.09 -0.55 8.40 8.51 2dvwA1 ALA 80 HA 0.05 0.14 0.25 -0.75 4.34 4.03 2dvwA1 ALA 80 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.36 2dvwA1 ALA 81 H 0.05 0.53 -0.24 -0.55 8.40 8.20 2dvwA1 ALA 81 HA 0.03 -0.05 0.30 -0.75 4.34 3.86 2dvwA1 ALA 81 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 2dvwA1 SER 82 H 0.13 0.58 -0.21 -0.55 8.46 8.41 2dvwA1 SER 82 HA 0.14 -0.00 0.22 -0.75 4.49 4.09 2dvwA1 SER 82 HB2 0.09 -0.01 0.08 -0.04 3.95 4.07 2dvwA1 SER 82 HB3 0.21 0.07 0.07 -0.04 3.93 4.23 2dvwA1 ALA 83 H 0.08 0.60 -0.13 -0.55 8.40 8.41 2dvwA1 ALA 83 HA 0.04 0.05 0.46 -0.75 4.34 4.14 2dvwA1 ALA 83 HB3 0.03 -0.01 0.10 -0.04 1.41 1.50 2dvwA1 GLY 84 H 0.05 0.27 -0.98 -0.55 8.43 7.23 2dvwA1 GLY 84 HA2 0.02 -0.02 0.25 -0.51 4.01 3.76 2dvwA1 GLY 84 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 2dvwA1 ARG 85 H 0.03 0.65 -0.13 -0.55 8.46 8.45 2dvwA1 ARG 85 HA 0.01 0.16 0.74 -0.75 4.34 4.50 2dvwA1 ARG 85 HB2 0.02 -0.13 0.15 -0.04 1.90 1.90 2dvwA1 ARG 85 HB3 0.01 -0.14 0.06 -0.04 1.80 1.69 2dvwA1 ARG 85 HG2 0.02 0.08 -0.11 -0.04 1.67 1.62 2dvwA1 ARG 85 HG3 0.01 0.17 0.04 -0.04 1.67 1.84 2dvwA1 ARG 85 HD2 -0.01 -0.13 -0.03 -0.04 3.22 3.00 2dvwA1 ARG 85 HD3 0.00 0.14 -0.42 -0.04 3.22 2.90 2dvwA1 ASP 86 H 0.02 0.36 0.06 -0.55 8.40 8.29 2dvwA1 ASP 86 HA 0.01 0.06 0.22 -0.75 4.63 4.17 2dvwA1 ASP 86 HB2 0.02 -0.02 0.07 -0.04 2.71 2.73 2dvwA1 ASP 86 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 2dvwA1 GLU 87 H 0.01 0.17 -0.02 -0.55 8.60 8.22 2dvwA1 GLU 87 HA 0.01 0.09 0.37 -0.75 4.29 4.01 2dvwA1 GLU 87 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 2dvwA1 GLU 87 HB3 0.02 0.03 -0.09 -0.04 1.99 1.91 2dvwA1 GLU 87 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2dvwA1 GLU 87 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 2dvwA1 ILE 88 H 0.02 0.12 -0.36 -0.55 8.25 7.48 2dvwA1 ILE 88 HA 0.02 0.04 0.34 -0.75 4.18 3.83 2dvwA1 ILE 88 HB 0.02 0.14 0.02 -0.04 1.89 2.02 2dvwA1 ILE 88 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.37 2dvwA1 ILE 88 HG13 0.02 -0.11 -0.07 -0.04 1.21 1.01 2dvwA1 ILE 88 HG23 0.02 0.00 -0.18 -0.04 0.93 0.73 2dvwA1 ILE 88 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 2dvwA1 VAL 89 H 0.01 0.55 -0.20 -0.55 8.24 8.05 2dvwA1 VAL 89 HA 0.00 -0.03 0.29 -0.75 4.13 3.64 2dvwA1 VAL 89 HB 0.01 0.12 0.10 -0.04 2.12 2.30 2dvwA1 VAL 89 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2dvwA1 VAL 89 HG23 0.01 0.02 -0.20 -0.04 0.95 0.75 2dvwA1 LYS 90 H 0.01 0.56 -0.17 -0.55 8.42 8.26 2dvwA1 LYS 90 HA -0.00 0.03 0.31 -0.75 4.32 3.91 2dvwA1 LYS 90 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 2dvwA1 LYS 90 HB3 0.01 0.10 0.15 -0.04 1.79 2.00 2dvwA1 LYS 90 HG2 0.00 -0.00 -0.24 -0.04 1.46 1.18 2dvwA1 LYS 90 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 2dvwA1 LYS 90 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2dvwA1 LYS 90 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 2dvwA1 LYS 90 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2dvwA1 LYS 90 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 2dvwA1 ALA 91 H 0.01 0.56 -0.07 -0.55 8.40 8.35 2dvwA1 ALA 91 HA 0.00 0.01 0.34 -0.75 4.34 3.93 2dvwA1 ALA 91 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2dvwA1 LEU 92 H -0.01 0.62 -0.26 -0.55 8.37 8.18 2dvwA1 LEU 92 HA -0.02 0.01 0.33 -0.75 4.35 3.92 2dvwA1 LEU 92 HB2 -0.01 0.13 0.10 -0.04 1.64 1.81 2dvwA1 LEU 92 HB3 -0.03 -0.11 -0.04 -0.04 1.64 1.42 2dvwA1 LEU 92 HG -0.01 0.14 -0.03 -0.04 1.64 1.70 2dvwA1 LEU 92 HD13 -0.01 -0.06 -0.27 -0.04 0.93 0.56 2dvwA1 LEU 92 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 2dvwA1 LEU 93 H -0.01 0.56 -0.15 -0.55 8.37 8.22 2dvwA1 LEU 93 HA -0.02 0.01 0.43 -0.75 4.35 4.01 2dvwA1 LEU 93 HB2 -0.01 0.11 0.15 -0.04 1.64 1.84 2dvwA1 LEU 93 HB3 -0.01 0.01 0.01 -0.04 1.64 1.61 2dvwA1 LEU 93 HG -0.02 0.14 0.00 -0.04 1.64 1.72 2dvwA1 LEU 93 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2dvwA1 LEU 93 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 2dvwA1 VAL 94 H -0.01 0.49 -0.07 -0.55 8.24 8.10 2dvwA1 VAL 94 HA -0.01 0.02 0.40 -0.75 4.13 3.79 2dvwA1 VAL 94 HB -0.01 0.12 0.10 -0.04 2.12 2.29 2dvwA1 VAL 94 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 2dvwA1 VAL 94 HG23 -0.00 0.01 0.01 -0.04 0.95 0.92 2dvwA1 LYS 95 H -0.02 0.32 -0.41 -0.55 8.42 7.75 2dvwA1 LYS 95 HA -0.02 0.10 0.51 -0.75 4.32 4.15 2dvwA1 LYS 95 HB2 -0.03 0.13 0.11 -0.04 1.87 2.04 2dvwA1 LYS 95 HB3 -0.04 -0.08 0.02 -0.04 1.79 1.64 2dvwA1 LYS 95 HG2 -0.03 -0.06 0.00 -0.04 1.46 1.33 2dvwA1 LYS 95 HG3 -0.03 0.02 0.08 -0.04 1.46 1.49 2dvwA1 LYS 95 HD2 -0.02 0.03 -0.12 -0.04 1.69 1.54 2dvwA1 LYS 95 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 2dvwA1 LYS 95 HE2 -0.02 -0.06 -0.11 -0.04 2.99 2.76 2dvwA1 LYS 95 HE3 -0.03 0.03 -0.15 -0.04 2.99 2.80 2dvwA1 GLY 96 H -0.03 0.45 -0.48 -0.55 8.43 7.82 2dvwA1 GLY 96 HA2 -0.03 0.05 0.27 -0.51 4.01 3.79 2dvwA1 GLY 96 HA3 -0.06 0.09 0.70 -0.51 4.01 4.22 2dvwA1 ALA 97 H -0.06 0.50 0.01 -0.55 8.40 8.30 2dvwA1 ALA 97 HA -0.17 -0.05 0.26 -0.75 4.34 3.63 2dvwA1 ALA 97 HB3 -0.05 -0.03 -0.12 -0.04 1.41 1.17 2dvwA1 HIS 98 H -0.09 0.05 0.14 -0.55 8.41 7.96 2dvwA1 HIS 98 HA -0.02 0.17 0.59 -0.75 4.63 4.62 2dvwA1 HIS 98 HB2 -0.01 -0.06 0.21 -0.04 3.26 3.37 2dvwA1 HIS 98 HB3 -0.01 -0.06 0.02 -0.04 3.20 3.10 2dvwA1 HIS 98 HD2 0.01 -0.01 0.06 -0.04 6.97 6.99 2dvwA1 HIS 98 HE1 -0.00 0.03 0.02 -0.04 7.75 7.75 2dvwA1 VAL 99 H 0.05 0.32 0.18 -0.55 8.24 8.23 2dvwA1 VAL 99 HA -0.05 0.03 0.37 -0.75 4.13 3.73 2dvwA1 VAL 99 HB -0.04 -0.10 -0.08 -0.04 2.12 1.86 2dvwA1 VAL 99 HG13 -0.02 0.05 -0.02 -0.04 0.97 0.93 2dvwA1 VAL 99 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.83 2dvwA1 ASN 100 H -0.01 0.11 -0.16 -0.55 8.53 7.93 2dvwA1 ASN 100 HA -0.04 0.20 0.99 -0.75 4.76 5.15 2dvwA1 ASN 100 HB2 -0.03 0.03 0.08 -0.04 2.88 2.92 2dvwA1 ASN 100 HB3 -0.02 0.02 0.19 -0.04 2.79 2.93 2dvwA1 ASN 100 HD21 -0.02 0.32 0.06 -0.04 7.03 7.34 2dvwA1 ASN 100 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 2dvwA1 ALA 101 H -0.02 0.26 -0.43 -0.55 8.40 7.65 2dvwA1 ALA 101 HA 0.03 0.04 0.43 -0.75 4.34 4.09 2dvwA1 ALA 101 HB3 0.09 -0.00 0.08 -0.04 1.41 1.54 2dvwA1 VAL 102 H 0.05 0.13 0.21 -0.55 8.24 8.08 2dvwA1 VAL 102 HA 0.10 0.48 0.91 -0.75 4.13 4.87 2dvwA1 VAL 102 HB -0.12 -0.16 -0.05 -0.04 2.12 1.75 2dvwA1 VAL 102 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.75 2dvwA1 VAL 102 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.87 2dvwA1 ASN 103 H -0.23 0.16 0.14 -0.55 8.53 8.05 2dvwA1 ASN 103 HA -0.22 0.43 0.87 -0.75 4.76 5.08 2dvwA1 ASN 103 HB2 -0.36 0.06 0.03 -0.04 2.88 2.57 2dvwA1 ASN 103 HB3 -1.13 0.03 -0.19 -0.04 2.79 1.45 2dvwA1 ASN 103 HD21 -0.23 -0.01 -0.07 -0.04 7.03 6.68 2dvwA1 ASN 103 HD22 -1.98 0.02 -0.10 -0.04 7.74 5.64 2dvwA1 GLN 104 H -0.02 0.57 0.26 -0.55 8.47 8.73 2dvwA1 GLN 104 HA 0.03 0.12 0.31 -0.75 4.36 4.07 2dvwA1 GLN 104 HB2 0.07 0.01 0.12 -0.04 2.15 2.30 2dvwA1 GLN 104 HB3 0.06 0.07 0.02 -0.04 2.02 2.14 2dvwA1 GLN 104 HG2 0.14 -0.04 0.10 -0.04 2.40 2.56 2dvwA1 GLN 104 HG3 0.10 -0.03 -0.25 -0.04 2.39 2.17 2dvwA1 GLN 104 HE21 0.07 -0.01 0.02 -0.04 6.97 7.01 2dvwA1 GLN 104 HE22 0.16 -0.04 0.01 -0.04 7.69 7.78 2dvwA1 ASN 105 H -0.13 -0.01 -0.38 -0.55 8.53 7.46 2dvwA1 ASN 105 HA -0.03 0.38 1.13 -0.75 4.76 5.49 2dvwA1 ASN 105 HB2 0.05 -0.04 0.20 -0.04 2.88 3.05 2dvwA1 ASN 105 HB3 0.09 0.10 -0.01 -0.04 2.79 2.93 2dvwA1 ASN 105 HD21 0.16 0.03 -0.04 -0.04 7.03 7.14 2dvwA1 ASN 105 HD22 0.10 -0.00 -0.05 -0.04 7.74 7.75 2dvwA1 GLY 106 H -0.46 0.60 -0.17 -0.55 8.43 7.85 2dvwA1 GLY 106 HA2 -0.44 0.15 0.30 -0.51 4.01 3.52 2dvwA1 GLY 106 HA3 -0.69 -0.01 0.52 -0.51 4.01 3.33 2dvwA1 CYS 107 H -0.32 -0.08 -0.34 -0.55 8.50 7.21 2dvwA1 CYS 107 HA -0.67 0.14 0.53 -0.75 4.58 3.83 2dvwA1 CYS 107 HB2 -0.34 -0.09 0.00 -0.04 2.97 2.50 2dvwA1 CYS 107 HB3 -0.65 0.10 -0.03 -0.04 2.97 2.35 2dvwA1 THR 108 H 0.47 0.03 0.14 -0.55 8.28 8.37 2dvwA1 THR 108 HA 0.07 0.71 0.87 -0.75 4.39 5.28 2dvwA1 THR 108 HB -0.05 0.19 0.21 -0.04 4.32 4.63 2dvwA1 THR 108 HG23 0.03 0.07 -0.13 -0.04 1.22 1.15 2dvwA1 PRO 109 HA 0.05 0.05 0.44 -0.51 4.44 4.46 2dvwA1 PRO 109 HB2 -0.12 0.06 -0.01 -0.04 2.28 2.18 2dvwA1 PRO 109 HB3 -0.11 0.11 -0.08 -0.04 2.02 1.90 2dvwA1 PRO 109 HG2 -0.29 0.10 -0.05 -0.04 2.03 1.75 2dvwA1 PRO 109 HG3 -0.87 -0.11 -0.15 -0.04 2.03 0.86 2dvwA1 PRO 109 HD2 -0.19 0.47 0.28 -0.04 3.68 4.19 2dvwA1 PRO 109 HD3 -0.50 0.41 0.18 -0.04 3.65 3.70 2dvwA1 LEU 110 H -0.08 0.23 -0.29 -0.55 8.37 7.69 2dvwA1 LEU 110 HA -0.07 0.06 0.29 -0.75 4.35 3.88 2dvwA1 LEU 110 HB2 -0.10 0.07 -0.01 -0.04 1.64 1.56 2dvwA1 LEU 110 HB3 -0.16 0.03 -0.01 -0.04 1.64 1.46 2dvwA1 LEU 110 HG -0.16 -0.09 -0.14 -0.04 1.64 1.21 2dvwA1 LEU 110 HD13 -0.09 0.00 -0.01 -0.04 0.93 0.78 2dvwA1 LEU 110 HD23 -0.12 0.05 -0.14 -0.04 0.89 0.63 2dvwA1 HIS 111 H -0.05 0.25 -0.35 -0.55 8.41 7.71 2dvwA1 HIS 111 HA -0.14 -0.01 0.29 -0.75 4.63 4.01 2dvwA1 HIS 111 HB2 -0.55 0.13 0.08 -0.04 3.26 2.88 2dvwA1 HIS 111 HB3 -0.45 0.03 -0.10 -0.04 3.20 2.63 2dvwA1 HIS 111 HD2 -0.11 0.01 -0.38 -0.04 6.97 6.44 2dvwA1 HIS 111 HE1 -0.09 0.11 -0.35 -0.04 7.75 7.37 2dvwA1 TYR 112 H -0.09 0.28 -0.29 -0.55 8.29 7.64 2dvwA1 TYR 112 HA 0.05 0.06 0.44 -0.75 4.56 4.36 2dvwA1 TYR 112 HB2 0.00 0.11 0.08 -0.04 3.06 3.22 2dvwA1 TYR 112 HB3 0.08 0.04 -0.01 -0.04 2.98 3.04 2dvwA1 TYR 112 HD2 -0.03 0.04 -0.06 -0.04 7.15 7.06 2dvwA1 TYR 112 HE2 -0.32 0.00 -0.13 -0.04 6.85 6.37 2dvwA1 ALA 113 H 0.07 0.49 -0.10 -0.55 8.40 8.32 2dvwA1 ALA 113 HA 0.03 0.14 0.26 -0.75 4.34 4.02 2dvwA1 ALA 113 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 2dvwA1 ALA 114 H -0.03 0.54 -0.32 -0.55 8.40 8.04 2dvwA1 ALA 114 HA -0.07 -0.03 0.34 -0.75 4.34 3.83 2dvwA1 ALA 114 HB3 -0.06 0.00 0.02 -0.04 1.41 1.33 2dvwA1 SER 115 H 0.00 0.53 -0.08 -0.55 8.46 8.37 2dvwA1 SER 115 HA 0.01 -0.03 0.24 -0.75 4.49 3.96 2dvwA1 SER 115 HB2 0.03 -0.09 0.09 -0.04 3.95 3.94 2dvwA1 SER 115 HB3 0.08 0.06 0.16 -0.04 3.93 4.19 2dvwA1 LYS 116 H 0.04 0.56 -0.33 -0.55 8.42 8.13 2dvwA1 LYS 116 HA 0.01 0.19 0.81 -0.75 4.32 4.58 2dvwA1 LYS 116 HB2 0.06 0.08 0.09 -0.04 1.87 2.06 2dvwA1 LYS 116 HB3 0.04 -0.01 0.17 -0.04 1.79 1.95 2dvwA1 LYS 116 HG2 0.08 -0.01 -0.09 -0.04 1.46 1.40 2dvwA1 LYS 116 HG3 0.12 -0.09 -0.09 -0.04 1.46 1.35 2dvwA1 LYS 116 HD2 0.17 -0.12 -0.03 -0.04 1.69 1.67 2dvwA1 LYS 116 HD3 0.12 0.16 0.05 -0.04 1.68 1.96 2dvwA1 LYS 116 HE2 0.05 0.02 0.02 -0.04 2.99 3.04 2dvwA1 LYS 116 HE3 0.07 -0.06 -0.03 -0.04 2.99 2.93 2dvwA1 ASN 117 H -0.08 0.37 -0.43 -0.55 8.53 7.84 2dvwA1 ASN 117 HA -0.33 -0.05 0.29 -0.75 4.76 3.91 2dvwA1 ASN 117 HB2 -0.06 0.14 -0.39 -0.04 2.88 2.53 2dvwA1 ASN 117 HB3 -0.14 -0.09 0.27 -0.04 2.79 2.78 2dvwA1 ASN 117 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 2dvwA1 ASN 117 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.70 2dvwA1 ARG 118 H -0.13 0.75 -0.13 -0.55 8.46 8.40 2dvwA1 ARG 118 HA -0.06 0.14 0.66 -0.75 4.34 4.32 2dvwA1 ARG 118 HB2 -0.03 -0.15 0.22 -0.04 1.90 1.90 2dvwA1 ARG 118 HB3 -0.01 -0.12 0.12 -0.04 1.80 1.76 2dvwA1 ARG 118 HG2 -0.01 0.08 -0.09 -0.04 1.67 1.60 2dvwA1 ARG 118 HG3 0.03 0.20 0.05 -0.04 1.67 1.90 2dvwA1 ARG 118 HD2 0.00 -0.16 0.02 -0.04 3.22 3.05 2dvwA1 ARG 118 HD3 -0.02 0.15 -0.22 -0.04 3.22 3.08 2dvwA1 HIS 119 H -0.27 0.46 -0.14 -0.55 8.41 7.92 2dvwA1 HIS 119 HA 0.01 0.05 0.19 -0.75 4.63 4.13 2dvwA1 HIS 119 HB2 0.01 -0.04 0.11 -0.04 3.26 3.31 2dvwA1 HIS 119 HB3 0.02 0.03 -0.06 -0.04 3.20 3.15 2dvwA1 HIS 119 HD2 -0.02 -0.02 -0.23 -0.04 6.97 6.66 2dvwA1 HIS 119 HE1 -0.01 0.06 0.06 -0.04 7.75 7.81 2dvwA1 GLU 120 H 0.12 0.16 -0.03 -0.55 8.60 8.31 2dvwA1 GLU 120 HA 0.07 0.10 0.37 -0.75 4.29 4.07 2dvwA1 GLU 120 HB2 0.06 0.04 0.11 -0.04 2.09 2.25 2dvwA1 GLU 120 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 2dvwA1 GLU 120 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.20 2dvwA1 GLU 120 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 2dvwA1 ILE 121 H 0.02 0.10 -0.37 -0.55 8.25 7.45 2dvwA1 ILE 121 HA 0.00 0.02 0.31 -0.75 4.18 3.76 2dvwA1 ILE 121 HB 0.00 0.12 0.06 -0.04 1.89 2.03 2dvwA1 ILE 121 HG12 0.01 -0.00 -0.12 -0.04 1.49 1.33 2dvwA1 ILE 121 HG13 0.01 -0.11 -0.10 -0.04 1.21 0.97 2dvwA1 ILE 121 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.71 2dvwA1 ILE 121 HD13 0.02 0.01 -0.26 -0.04 0.88 0.61 2dvwA1 ALA 122 H -0.01 0.65 -0.14 -0.55 8.40 8.36 2dvwA1 ALA 122 HA -0.06 -0.05 0.32 -0.75 4.34 3.80 2dvwA1 ALA 122 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 2dvwA1 VAL 123 H 0.01 0.52 -0.19 -0.55 8.24 8.03 2dvwA1 VAL 123 HA -0.14 0.05 0.42 -0.75 4.13 3.70 2dvwA1 VAL 123 HB 0.05 0.11 0.13 -0.04 2.12 2.36 2dvwA1 VAL 123 HG13 0.13 -0.00 -0.08 -0.04 0.97 0.98 2dvwA1 VAL 123 HG23 0.13 0.05 -0.01 -0.04 0.95 1.08 2dvwA1 MET 124 H -0.02 0.46 -0.13 -0.55 8.47 8.23 2dvwA1 MET 124 HA -0.02 0.04 0.36 -0.75 4.52 4.14 2dvwA1 MET 124 HB2 -0.02 0.08 0.10 -0.04 2.15 2.27 2dvwA1 MET 124 HB3 -0.01 -0.01 -0.05 -0.04 2.03 1.91 2dvwA1 MET 124 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 2dvwA1 MET 124 HG3 0.01 0.16 -0.01 -0.04 2.56 2.67 2dvwA1 MET 124 HE3 0.01 -0.02 -0.15 -0.04 2.10 1.89 2dvwA1 LEU 125 H -0.07 0.59 -0.16 -0.55 8.37 8.19 2dvwA1 LEU 125 HA -0.06 0.04 0.33 -0.75 4.35 3.91 2dvwA1 LEU 125 HB2 -0.09 0.10 0.11 -0.04 1.64 1.73 2dvwA1 LEU 125 HB3 -0.08 -0.08 -0.05 -0.04 1.64 1.38 2dvwA1 LEU 125 HG -0.04 0.11 -0.05 -0.04 1.64 1.61 2dvwA1 LEU 125 HD13 -0.05 -0.05 -0.25 -0.04 0.93 0.54 2dvwA1 LEU 125 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.74 2dvwA1 LEU 126 H -0.21 0.65 -0.09 -0.55 8.37 8.18 2dvwA1 LEU 126 HA -0.20 0.03 0.46 -0.75 4.35 3.89 2dvwA1 LEU 126 HB2 -0.80 0.05 0.17 -0.04 1.64 1.01 2dvwA1 LEU 126 HB3 -1.10 0.03 0.03 -0.04 1.64 0.56 2dvwA1 LEU 126 HG -0.22 -0.09 0.00 -0.04 1.64 1.29 2dvwA1 LEU 126 HD13 -0.23 -0.01 -0.19 -0.04 0.93 0.46 2dvwA1 LEU 126 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.72 2dvwA1 GLU 127 H -0.18 0.82 -0.02 -0.55 8.60 8.68 2dvwA1 GLU 127 HA 0.03 0.02 0.44 -0.75 4.29 4.03 2dvwA1 GLU 127 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 2dvwA1 GLU 127 HB3 0.03 -0.05 0.03 -0.04 1.99 1.95 2dvwA1 GLU 127 HG2 0.09 0.05 0.06 -0.04 2.34 2.50 2dvwA1 GLU 127 HG3 0.07 -0.09 -0.02 -0.04 2.34 2.26 2dvwA1 GLY 128 H -0.06 0.28 -0.64 -0.55 8.43 7.47 2dvwA1 GLY 128 HA2 -0.01 0.04 0.47 -0.51 4.01 4.00 2dvwA1 GLY 128 HA3 -0.03 -0.04 0.35 -0.51 4.01 3.78 2dvwA1 GLY 129 H -0.03 0.50 -0.45 -0.55 8.43 7.91 2dvwA1 GLY 129 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 2dvwA1 GLY 129 HA3 -0.01 0.10 0.81 -0.51 4.01 4.40 2dvwA1 ALA 130 H -0.06 0.48 0.03 -0.55 8.40 8.30 2dvwA1 ALA 130 HA -0.05 -0.08 0.25 -0.75 4.34 3.71 2dvwA1 ALA 130 HB3 -0.09 -0.03 -0.22 -0.04 1.41 1.04 2dvwA1 ASN 131 H -0.04 0.07 0.14 -0.55 8.53 8.15 2dvwA1 ASN 131 HA -0.01 0.22 0.54 -0.75 4.76 4.76 2dvwA1 ASN 131 HB2 -0.01 0.11 0.15 -0.04 2.88 3.08 2dvwA1 ASN 131 HB3 -0.02 -0.07 0.21 -0.04 2.79 2.87 2dvwA1 ASN 131 HD21 0.00 0.04 -0.11 -0.04 7.03 6.92 2dvwA1 ASN 131 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.73 2dvwA1 PRO 132 HA -0.06 0.01 0.43 -0.51 4.44 4.32 2dvwA1 PRO 132 HB2 0.02 -0.10 0.01 -0.04 2.28 2.17 2dvwA1 PRO 132 HB3 0.02 0.09 0.09 -0.04 2.02 2.17 2dvwA1 PRO 132 HG2 0.02 -0.08 0.04 -0.04 2.03 1.97 2dvwA1 PRO 132 HG3 0.06 0.35 0.04 -0.04 2.03 2.44 2dvwA1 PRO 132 HD2 0.01 0.03 0.28 -0.04 3.68 3.95 2dvwA1 PRO 132 HD3 0.00 0.45 0.31 -0.04 3.65 4.37 2dvwA1 ASP 133 H -0.01 0.15 -0.26 -0.55 8.40 7.73 2dvwA1 ASP 133 HA 0.00 0.15 0.86 -0.75 4.63 4.89 2dvwA1 ASP 133 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 2dvwA1 ASP 133 HB3 0.02 0.01 0.14 -0.04 2.70 2.83 2dvwA1 ALA 134 H -0.04 0.33 -0.37 -0.55 8.40 7.78 2dvwA1 ALA 134 HA 0.02 0.02 0.36 -0.75 4.34 3.99 2dvwA1 ALA 134 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 2dvwA1 LYS 135 H 0.05 0.14 0.21 -0.55 8.42 8.26 2dvwA1 LYS 135 HA 0.13 0.24 0.70 -0.75 4.32 4.63 2dvwA1 LYS 135 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 2dvwA1 LYS 135 HB3 0.02 -0.10 -0.05 -0.04 1.79 1.62 2dvwA1 LYS 135 HG2 0.05 0.01 -0.27 -0.04 1.46 1.21 2dvwA1 LYS 135 HG3 0.05 0.27 -0.26 -0.04 1.46 1.48 2dvwA1 LYS 135 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 2dvwA1 LYS 135 HD3 0.03 -0.03 0.00 -0.04 1.68 1.63 2dvwA1 LYS 135 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2dvwA1 LYS 135 HE3 0.03 0.13 -0.01 -0.04 2.99 3.10 2dvwA1 ASP 136 H -0.01 0.43 0.20 -0.55 8.40 8.48 2dvwA1 ASP 136 HA -0.24 0.36 0.60 -0.75 4.63 4.59 2dvwA1 ASP 136 HB2 -0.32 0.20 0.12 -0.04 2.71 2.67 2dvwA1 ASP 136 HB3 -0.66 0.02 -0.05 -0.04 2.70 1.97 2dvwA1 HIS 137 H -0.21 0.66 0.21 -0.55 8.41 8.52 2dvwA1 HIS 137 HA -0.18 0.16 0.45 -0.75 4.63 4.31 2dvwA1 HIS 137 HB2 -0.26 0.02 0.08 -0.04 3.26 3.07 2dvwA1 HIS 137 HB3 -0.40 0.02 0.12 -0.04 3.20 2.89 2dvwA1 HIS 137 HD2 -0.10 0.05 -0.15 -0.04 6.97 6.73 2dvwA1 HIS 137 HE1 -0.05 0.06 -0.07 -0.04 7.75 7.64 2dvwA1 TYR 138 H 0.06 -0.02 -0.50 -0.55 8.29 7.28 2dvwA1 TYR 138 HA -0.01 0.28 0.84 -0.75 4.56 4.91 2dvwA1 TYR 138 HB2 -0.06 -0.05 0.02 -0.04 3.06 2.93 2dvwA1 TYR 138 HB3 -0.04 -0.05 0.16 -0.04 2.98 3.00 2dvwA1 TYR 138 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.04 2dvwA1 TYR 138 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 2dvwA1 ASP 139 H -0.01 0.60 -0.27 -0.55 8.40 8.16 2dvwA1 ASP 139 HA -0.01 0.14 0.25 -0.75 4.63 4.27 2dvwA1 ASP 139 HB2 -0.01 0.00 -0.19 -0.04 2.71 2.47 2dvwA1 ASP 139 HB3 -0.02 0.20 0.28 -0.04 2.70 3.12 2dvwA1 ALA 140 H -0.03 -0.08 -0.24 -0.55 8.40 7.51 2dvwA1 ALA 140 HA -0.58 0.20 0.73 -0.75 4.34 3.93 2dvwA1 ALA 140 HB3 -0.12 0.00 -0.02 -0.04 1.41 1.22 2dvwA1 THR 141 H 0.31 0.07 0.13 -0.55 8.28 8.25 2dvwA1 THR 141 HA 0.17 0.53 0.86 -0.75 4.39 5.20 2dvwA1 THR 141 HB 0.03 0.08 0.16 -0.04 4.32 4.55 2dvwA1 THR 141 HG23 0.15 0.09 -0.15 -0.04 1.22 1.26 2dvwA1 ALA 142 H -0.27 0.38 0.13 -0.55 8.40 8.10 2dvwA1 ALA 142 HA -0.14 0.07 0.40 -0.75 4.34 3.91 2dvwA1 ALA 142 HB3 -0.21 0.04 0.01 -0.04 1.41 1.20 2dvwA1 MET 143 H -0.02 0.21 -0.15 -0.55 8.47 7.96 2dvwA1 MET 143 HA -0.02 0.06 0.29 -0.75 4.52 4.10 2dvwA1 MET 143 HB2 -0.03 0.08 0.04 -0.04 2.15 2.21 2dvwA1 MET 143 HB3 -0.08 0.03 -0.04 -0.04 2.03 1.91 2dvwA1 MET 143 HG2 -0.05 -0.10 -0.01 -0.04 2.63 2.43 2dvwA1 MET 143 HG3 -0.01 0.02 -0.00 -0.04 2.56 2.53 2dvwA1 MET 143 HE3 -0.00 0.05 -0.36 -0.04 2.10 1.74 2dvwA1 HIS 144 H 0.17 0.16 -0.38 -0.55 8.41 7.81 2dvwA1 HIS 144 HA 0.02 0.02 0.42 -0.75 4.63 4.33 2dvwA1 HIS 144 HB2 0.04 0.15 0.10 -0.04 3.26 3.51 2dvwA1 HIS 144 HB3 0.02 0.03 -0.07 -0.04 3.20 3.15 2dvwA1 HIS 144 HD2 0.03 -0.01 -0.22 -0.04 6.97 6.73 2dvwA1 HIS 144 HE1 0.03 0.14 -0.14 -0.04 7.75 7.74 2dvwA1 ARG 145 H 0.11 0.36 -0.18 -0.55 8.46 8.19 2dvwA1 ARG 145 HA 0.05 0.05 0.42 -0.75 4.34 4.11 2dvwA1 ARG 145 HB2 0.04 0.11 0.17 -0.04 1.90 2.18 2dvwA1 ARG 145 HB3 0.02 0.02 -0.02 -0.04 1.80 1.78 2dvwA1 ARG 145 HG2 0.03 0.02 0.00 -0.04 1.67 1.68 2dvwA1 ARG 145 HG3 0.05 -0.07 -0.05 -0.04 1.67 1.57 2dvwA1 ARG 145 HD2 0.10 -0.02 -0.07 -0.04 3.22 3.19 2dvwA1 ARG 145 HD3 -0.00 0.14 -0.00 -0.04 3.22 3.31 2dvwA1 ALA 146 H 0.00 0.46 -0.14 -0.55 8.40 8.18 2dvwA1 ALA 146 HA -0.01 0.14 0.30 -0.75 4.34 4.01 2dvwA1 ALA 146 HB3 -0.03 0.00 -0.06 -0.04 1.41 1.28 2dvwA1 ALA 147 H -0.01 0.56 -0.21 -0.55 8.40 8.20 2dvwA1 ALA 147 HA -0.01 -0.05 0.34 -0.75 4.34 3.87 2dvwA1 ALA 147 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 2dvwA1 ALA 148 H 0.02 0.53 -0.18 -0.55 8.40 8.23 2dvwA1 ALA 148 HA 0.02 0.05 0.16 -0.75 4.34 3.82 2dvwA1 ALA 148 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 2dvwA1 LYS 149 H 0.01 0.42 -0.26 -0.55 8.42 8.04 2dvwA1 LYS 149 HA 0.01 0.12 0.55 -0.75 4.32 4.24 2dvwA1 LYS 149 HB2 0.00 0.04 0.08 -0.04 1.87 1.96 2dvwA1 LYS 149 HB3 0.01 -0.03 0.12 -0.04 1.79 1.84 2dvwA1 LYS 149 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 2dvwA1 LYS 149 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 2dvwA1 LYS 149 HD2 0.03 -0.12 0.01 -0.04 1.69 1.57 2dvwA1 LYS 149 HD3 0.02 0.03 0.06 -0.04 1.68 1.74 2dvwA1 LYS 149 HE2 0.01 0.07 0.09 -0.04 2.99 3.12 2dvwA1 LYS 149 HE3 0.02 -0.08 0.03 -0.04 2.99 2.92 2dvwA1 GLY 150 H -0.00 0.33 -0.39 -0.55 8.43 7.82 2dvwA1 GLY 150 HA2 -0.01 -0.08 0.30 -0.51 4.01 3.71 2dvwA1 GLY 150 HA3 -0.01 0.12 0.61 -0.51 4.01 4.22 2dvwA1 ASN 151 H -0.02 0.68 0.01 -0.55 8.53 8.65 2dvwA1 ASN 151 HA -0.01 0.15 0.70 -0.75 4.76 4.84 2dvwA1 ASN 151 HB2 -0.03 -0.01 0.21 -0.04 2.88 3.01 2dvwA1 ASN 151 HB3 -0.03 -0.17 0.14 -0.04 2.79 2.69 2dvwA1 ASN 151 HD21 -0.02 0.36 0.03 -0.04 7.03 7.36 2dvwA1 ASN 151 HD22 -0.04 0.17 0.09 -0.04 7.74 7.92 2dvwA1 LEU 152 H -0.07 0.44 -0.12 -0.55 8.37 8.06 2dvwA1 LEU 152 HA -0.23 0.05 0.22 -0.75 4.35 3.64 2dvwA1 LEU 152 HB2 -0.11 0.12 0.10 -0.04 1.64 1.71 2dvwA1 LEU 152 HB3 -0.23 -0.00 0.03 -0.04 1.64 1.40 2dvwA1 LEU 152 HG -0.09 -0.07 -0.11 -0.04 1.64 1.33 2dvwA1 LEU 152 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.78 2dvwA1 LEU 152 HD23 -0.43 0.02 -0.14 -0.04 0.89 0.29 2dvwA1 LYS 153 H -0.14 0.18 -0.05 -0.55 8.42 7.84 2dvwA1 LYS 153 HA -0.41 0.10 0.38 -0.75 4.32 3.64 2dvwA1 LYS 153 HB2 -0.09 0.00 0.06 -0.04 1.87 1.81 2dvwA1 LYS 153 HB3 -0.19 0.03 -0.02 -0.04 1.79 1.58 2dvwA1 LYS 153 HG2 -0.06 0.05 0.03 -0.04 1.46 1.44 2dvwA1 LYS 153 HG3 -0.12 -0.03 0.05 -0.04 1.46 1.31 2dvwA1 LYS 153 HD2 -0.18 0.02 0.03 -0.04 1.69 1.52 2dvwA1 LYS 153 HD3 -0.42 -0.01 0.01 -0.04 1.68 1.22 2dvwA1 LYS 153 HE2 -0.11 0.03 0.01 -0.04 2.99 2.88 2dvwA1 LYS 153 HE3 -0.09 0.01 0.01 -0.04 2.99 2.88 2dvwA1 MET 154 H 0.03 0.14 -0.36 -0.55 8.47 7.74 2dvwA1 MET 154 HA 0.09 0.03 0.38 -0.75 4.52 4.26 2dvwA1 MET 154 HB2 -0.05 -0.05 0.04 -0.04 2.15 2.05 2dvwA1 MET 154 HB3 -0.04 0.21 0.07 -0.04 2.03 2.23 2dvwA1 MET 154 HG2 -0.06 0.19 0.04 -0.04 2.63 2.76 2dvwA1 MET 154 HG3 -0.03 -0.05 -0.17 -0.04 2.56 2.27 2dvwA1 MET 154 HE3 -0.21 0.04 -0.34 -0.04 2.10 1.55 2dvwA1 VAL 155 H -0.17 0.46 -0.23 -0.55 8.24 7.76 2dvwA1 VAL 155 HA -0.04 -0.03 0.37 -0.75 4.13 3.68 2dvwA1 VAL 155 HB -0.21 0.17 0.08 -0.04 2.12 2.11 2dvwA1 VAL 155 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 2dvwA1 VAL 155 HG23 -0.04 0.04 -0.19 -0.04 0.95 0.71 2dvwA1 HIS 156 H -0.44 0.36 -0.28 -0.55 8.41 7.50 2dvwA1 HIS 156 HA -0.83 0.05 0.34 -0.75 4.63 3.44 2dvwA1 HIS 156 HB2 -0.27 0.19 0.20 -0.04 3.26 3.35 2dvwA1 HIS 156 HB3 -0.57 -0.01 -0.02 -0.04 3.20 2.55 2dvwA1 HIS 156 HD2 -2.40 -0.01 -0.09 -0.04 6.97 4.43 2dvwA1 HIS 156 HE1 -0.21 -0.03 -0.09 -0.04 7.75 7.38 2dvwA1 ILE 157 H -0.02 0.53 -0.06 -0.55 8.25 8.15 2dvwA1 ILE 157 HA 0.19 0.03 0.26 -0.75 4.18 3.91 2dvwA1 ILE 157 HB 0.09 0.04 0.11 -0.04 1.89 2.09 2dvwA1 ILE 157 HG12 0.20 0.00 -0.02 -0.04 1.49 1.63 2dvwA1 ILE 157 HG13 0.12 0.10 0.04 -0.04 1.21 1.43 2dvwA1 ILE 157 HG23 0.20 -0.01 -0.22 -0.04 0.93 0.86 2dvwA1 ILE 157 HD13 0.17 -0.03 -0.10 -0.04 0.88 0.88 2dvwA1 LEU 158 H 0.02 0.50 -0.27 -0.55 8.37 8.06 2dvwA1 LEU 158 HA 0.11 0.05 0.39 -0.75 4.35 4.14 2dvwA1 LEU 158 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 2dvwA1 LEU 158 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.53 2dvwA1 LEU 158 HG 0.00 0.12 -0.02 -0.04 1.64 1.71 2dvwA1 LEU 158 HD13 -0.03 -0.05 -0.21 -0.04 0.93 0.60 2dvwA1 LEU 158 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 2dvwA1 LEU 159 H 0.01 0.54 -0.11 -0.55 8.37 8.27 2dvwA1 LEU 159 HA 0.06 0.06 0.37 -0.75 4.35 4.09 2dvwA1 LEU 159 HB2 0.04 0.12 0.20 -0.04 1.64 1.96 2dvwA1 LEU 159 HB3 0.09 0.01 -0.02 -0.04 1.64 1.67 2dvwA1 LEU 159 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2dvwA1 LEU 159 HD13 -0.04 0.03 0.02 -0.04 0.93 0.89 2dvwA1 LEU 159 HD23 0.08 0.04 -0.02 -0.04 0.89 0.95 2dvwA1 PHE 160 H -0.04 0.62 -0.21 -0.55 8.34 8.16 2dvwA1 PHE 160 HA -0.01 0.04 0.42 -0.75 4.62 4.32 2dvwA1 PHE 160 HB2 0.03 0.06 0.04 -0.04 3.15 3.23 2dvwA1 PHE 160 HB3 -0.12 -0.06 0.07 -0.04 3.06 2.91 2dvwA1 PHE 160 HD2 0.04 -0.02 -0.15 -0.04 7.28 7.12 2dvwA1 PHE 160 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 2dvwA1 PHE 160 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.19 2dvwA1 TYR 161 H 0.24 0.35 -0.65 -0.55 8.29 7.68 2dvwA1 TYR 161 HA 0.08 0.13 0.80 -0.75 4.56 4.82 2dvwA1 TYR 161 HB2 0.05 0.05 0.12 -0.04 3.06 3.24 2dvwA1 TYR 161 HB3 0.04 -0.04 0.20 -0.04 2.98 3.13 2dvwA1 TYR 161 HD2 0.06 0.16 -0.02 -0.04 7.15 7.32 2dvwA1 TYR 161 HE2 0.05 -0.04 -0.07 -0.04 6.85 6.75 2dvwA1 LYS 162 H 0.12 0.42 -0.35 -0.55 8.42 8.05 2dvwA1 LYS 162 HA 0.08 0.18 0.36 -0.75 4.32 4.17 2dvwA1 LYS 162 HB2 0.07 0.10 -0.23 -0.04 1.87 1.78 2dvwA1 LYS 162 HB3 0.05 -0.08 0.16 -0.04 1.79 1.88 2dvwA1 LYS 162 HG2 0.04 0.02 -0.17 -0.04 1.46 1.32 2dvwA1 LYS 162 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.34 2dvwA1 LYS 162 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 2dvwA1 LYS 162 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2dvwA1 LYS 162 HE2 0.09 0.26 0.18 -0.04 2.99 3.48 2dvwA1 LYS 162 HE3 0.07 -0.05 0.03 -0.04 2.99 2.99 2dvwA1 ALA 163 H 0.09 0.50 -0.15 -0.55 8.40 8.29 2dvwA1 ALA 163 HA 0.03 -0.05 0.34 -0.75 4.34 3.91 2dvwA1 ALA 163 HB3 0.03 -0.03 -0.11 -0.04 1.41 1.26 2dvwA1 SER 164 H 0.02 0.04 0.13 -0.55 8.46 8.11 2dvwA1 SER 164 HA 0.01 0.19 0.58 -0.75 4.49 4.52 2dvwA1 SER 164 HB2 0.02 -0.06 0.08 -0.04 3.95 3.96 2dvwA1 SER 164 HB3 0.02 -0.08 0.06 -0.04 3.93 3.88 2dvwA1 THR 165 H -0.01 0.23 0.15 -0.55 8.28 8.11 2dvwA1 THR 165 HA -0.04 0.14 0.68 -0.75 4.39 4.41 2dvwA1 THR 165 HB -0.05 -0.11 0.11 -0.04 4.32 4.22 2dvwA1 THR 165 HG23 -0.05 0.06 -0.05 -0.04 1.22 1.14 2dvwA1 ASN 166 H 0.01 0.10 -0.10 -0.55 8.53 7.99 2dvwA1 ASN 166 HA 0.02 0.23 1.04 -0.75 4.76 5.29 2dvwA1 ASN 166 HB2 0.02 0.05 0.09 -0.04 2.88 2.99 2dvwA1 ASN 166 HB3 0.04 0.03 0.17 -0.04 2.79 2.99 2dvwA1 ASN 166 HD21 -0.00 0.22 -0.03 -0.04 7.03 7.17 2dvwA1 ASN 166 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 2dvwA1 ILE 167 H 0.04 0.10 -0.29 -0.55 8.25 7.55 2dvwA1 ILE 167 HA 0.07 0.10 0.53 -0.75 4.18 4.13 2dvwA1 ILE 167 HB 0.14 -0.06 0.04 -0.04 1.89 1.97 2dvwA1 ILE 167 HG12 0.05 0.06 -0.00 -0.04 1.49 1.56 2dvwA1 ILE 167 HG13 0.05 -0.14 -0.07 -0.04 1.21 1.01 2dvwA1 ILE 167 HG23 0.14 0.02 -0.18 -0.04 0.93 0.87 2dvwA1 ILE 167 HD13 0.05 0.02 0.02 -0.04 0.88 0.93 2dvwA1 GLN 168 H 0.08 0.16 0.15 -0.55 8.47 8.31 2dvwA1 GLN 168 HA 0.17 0.28 0.60 -0.75 4.36 4.65 2dvwA1 GLN 168 HB2 0.05 -0.02 0.06 -0.04 2.15 2.19 2dvwA1 GLN 168 HB3 0.04 -0.06 -0.17 -0.04 2.02 1.78 2dvwA1 GLN 168 HG2 0.08 0.04 -0.38 -0.04 2.40 2.10 2dvwA1 GLN 168 HG3 0.08 0.05 -0.24 -0.04 2.39 2.24 2dvwA1 GLN 168 HE21 0.03 0.04 0.04 -0.04 6.97 7.05 2dvwA1 GLN 168 HE22 0.02 0.46 0.06 -0.04 7.69 8.18 2dvwA1 ASP 169 H 0.07 0.40 0.17 -0.55 8.40 8.49 2dvwA1 ASP 169 HA -0.07 0.31 0.55 -0.75 4.63 4.67 2dvwA1 ASP 169 HB2 -0.10 0.10 0.08 -0.04 2.71 2.75 2dvwA1 ASP 169 HB3 -0.44 0.00 -0.05 -0.04 2.70 2.17 2dvwA1 THR 170 H 0.02 0.62 0.23 -0.55 8.28 8.60 2dvwA1 THR 170 HA 0.01 0.14 0.26 -0.75 4.39 4.05 2dvwA1 THR 170 HB 0.04 0.02 0.11 -0.04 4.32 4.44 2dvwA1 THR 170 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2dvwA1 GLU 171 H -0.01 0.00 -0.45 -0.55 8.60 7.60 2dvwA1 GLU 171 HA -0.01 0.24 0.73 -0.75 4.29 4.50 2dvwA1 GLU 171 HB2 -0.02 -0.06 0.02 -0.04 2.09 1.99 2dvwA1 GLU 171 HB3 -0.03 -0.00 0.12 -0.04 1.99 2.03 2dvwA1 GLU 171 HG2 -0.00 0.09 -0.05 -0.04 2.34 2.33 2dvwA1 GLU 171 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.19 2dvwA1 GLY 172 H -0.02 0.70 -0.27 -0.55 8.43 8.29 2dvwA1 GLY 172 HA2 -0.01 0.16 0.22 -0.51 4.01 3.87 2dvwA1 GLY 172 HA3 -0.05 -0.01 0.57 -0.51 4.01 4.01 2dvwA1 ASN 173 H -0.04 -0.06 -0.22 -0.55 8.53 7.66 2dvwA1 ASN 173 HA -0.45 0.18 0.66 -0.75 4.76 4.39 2dvwA1 ASN 173 HB2 0.04 -0.09 0.01 -0.04 2.88 2.79 2dvwA1 ASN 173 HB3 0.08 0.10 -0.07 -0.04 2.79 2.86 2dvwA1 ASN 173 HD21 -0.03 0.07 -0.08 -0.04 7.03 6.95 2dvwA1 ASN 173 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 2dvwA1 THR 174 H 0.63 0.07 0.17 -0.55 8.28 8.60 2dvwA1 THR 174 HA 0.15 0.58 0.72 -0.75 4.39 5.09 2dvwA1 THR 174 HB 0.02 0.25 0.22 -0.04 4.32 4.76 2dvwA1 THR 174 HG23 0.17 0.04 -0.14 -0.04 1.22 1.26 2dvwA1 PRO 175 HA -0.15 0.06 0.43 -0.51 4.44 4.26 2dvwA1 PRO 175 HB2 -0.13 0.07 0.03 -0.04 2.28 2.20 2dvwA1 PRO 175 HB3 -0.16 0.12 -0.11 -0.04 2.02 1.83 2dvwA1 PRO 175 HG2 -0.28 0.09 -0.02 -0.04 2.03 1.78 2dvwA1 PRO 175 HG3 -0.99 -0.09 -0.11 -0.04 2.03 0.79 2dvwA1 PRO 175 HD2 -0.16 0.44 0.24 -0.04 3.68 4.15 2dvwA1 PRO 175 HD3 -0.45 0.37 0.20 -0.04 3.65 3.72 2dvwA1 LEU 176 H -0.07 0.25 -0.14 -0.55 8.37 7.87 2dvwA1 LEU 176 HA -0.05 0.06 0.37 -0.75 4.35 3.98 2dvwA1 LEU 176 HB2 -0.09 0.05 0.02 -0.04 1.64 1.58 2dvwA1 LEU 176 HB3 -0.15 0.04 0.02 -0.04 1.64 1.51 2dvwA1 LEU 176 HG -0.14 -0.05 -0.21 -0.04 1.64 1.21 2dvwA1 LEU 176 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.82 2dvwA1 LEU 176 HD23 -0.15 0.05 -0.23 -0.04 0.89 0.53 2dvwA1 HIS 177 H 0.02 0.10 -0.29 -0.55 8.41 7.70 2dvwA1 HIS 177 HA -0.01 0.04 0.32 -0.75 4.63 4.24 2dvwA1 HIS 177 HB2 0.03 0.21 0.13 -0.04 3.26 3.59 2dvwA1 HIS 177 HB3 0.02 0.04 -0.13 -0.04 3.20 3.09 2dvwA1 HIS 177 HD2 0.01 0.03 -0.26 -0.04 6.97 6.70 2dvwA1 HIS 177 HE1 0.02 0.12 -0.09 -0.04 7.75 7.75 2dvwA1 LEU 178 H 0.10 0.28 -0.38 -0.55 8.37 7.82 2dvwA1 LEU 178 HA 0.07 0.06 0.43 -0.75 4.35 4.15 2dvwA1 LEU 178 HB2 0.06 0.04 0.13 -0.04 1.64 1.83 2dvwA1 LEU 178 HB3 0.05 0.02 -0.10 -0.04 1.64 1.56 2dvwA1 LEU 178 HG 0.07 0.03 -0.01 -0.04 1.64 1.68 2dvwA1 LEU 178 HD13 0.10 0.01 -0.12 -0.04 0.93 0.88 2dvwA1 LEU 178 HD23 0.19 0.04 -0.05 -0.04 0.89 1.03 2dvwA1 ALA 179 H 0.01 0.59 -0.06 -0.55 8.40 8.39 2dvwA1 ALA 179 HA 0.01 0.19 0.33 -0.75 4.34 4.11 2dvwA1 ALA 179 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 2dvwA1 CYS 180 H -0.01 0.72 -0.23 -0.55 8.50 8.44 2dvwA1 CYS 180 HA -0.01 -0.08 0.31 -0.75 4.58 4.05 2dvwA1 CYS 180 HB2 -0.01 0.09 0.10 -0.04 2.97 3.10 2dvwA1 CYS 180 HB3 -0.01 0.01 -0.17 -0.04 2.97 2.76 2dvwA1 ASP 181 H 0.03 0.57 -0.11 -0.55 8.40 8.34 2dvwA1 ASP 181 HA 0.02 0.21 0.38 -0.75 4.63 4.49 2dvwA1 ASP 181 HB2 0.05 -0.01 0.12 -0.04 2.71 2.82 2dvwA1 ASP 181 HB3 0.04 0.01 0.12 -0.04 2.70 2.82 2dvwA1 GLU 182 H 0.02 0.40 -0.45 -0.55 8.60 8.01 2dvwA1 GLU 182 HA 0.01 0.16 0.87 -0.75 4.29 4.57 2dvwA1 GLU 182 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 2dvwA1 GLU 182 HB3 0.01 -0.04 0.19 -0.04 1.99 2.10 2dvwA1 GLU 182 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.18 2dvwA1 GLU 182 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 2dvwA1 GLU 183 H 0.01 0.46 -0.41 -0.55 8.60 8.11 2dvwA1 GLU 183 HA 0.00 -0.04 0.33 -0.75 4.29 3.82 2dvwA1 GLU 183 HB2 0.00 0.03 -0.14 -0.04 2.09 1.95 2dvwA1 GLU 183 HB3 0.00 0.20 0.04 -0.04 1.99 2.20 2dvwA1 GLU 183 HG2 0.00 -0.09 0.22 -0.04 2.34 2.43 2dvwA1 GLU 183 HG3 0.00 -0.09 0.11 -0.04 2.34 2.32 2dvwA1 ARG 184 H 0.00 0.79 -0.07 -0.55 8.46 8.63 2dvwA1 ARG 184 HA 0.00 0.12 0.70 -0.75 4.34 4.41 2dvwA1 ARG 184 HB2 0.00 -0.14 0.25 -0.04 1.90 1.97 2dvwA1 ARG 184 HB3 -0.00 -0.16 0.13 -0.04 1.80 1.73 2dvwA1 ARG 184 HG2 0.01 0.07 -0.03 -0.04 1.67 1.68 2dvwA1 ARG 184 HG3 0.00 0.29 0.07 -0.04 1.67 1.99 2dvwA1 ARG 184 HD2 -0.00 -0.16 -0.03 -0.04 3.22 2.98 2dvwA1 ARG 184 HD3 0.00 0.09 -0.20 -0.04 3.22 3.06 2dvwA1 VAL 185 H 0.00 0.41 0.04 -0.55 8.24 8.15 2dvwA1 VAL 185 HA 0.01 0.06 0.25 -0.75 4.13 3.70 2dvwA1 VAL 185 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 2dvwA1 VAL 185 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 2dvwA1 VAL 185 HG23 0.00 0.07 0.05 -0.04 0.95 1.03 2dvwA1 GLU 186 H 0.01 0.18 0.02 -0.55 8.60 8.26 2dvwA1 GLU 186 HA 0.05 0.09 0.39 -0.75 4.29 4.06 2dvwA1 GLU 186 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 2dvwA1 GLU 186 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 2dvwA1 GLU 186 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 2dvwA1 GLU 186 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2dvwA1 GLU 187 H 0.01 0.09 -0.48 -0.55 8.60 7.68 2dvwA1 GLU 187 HA 0.06 0.05 0.36 -0.75 4.29 4.00 2dvwA1 GLU 187 HB2 0.01 0.16 0.09 -0.04 2.09 2.31 2dvwA1 GLU 187 HB3 0.01 0.00 -0.05 -0.04 1.99 1.92 2dvwA1 GLU 187 HG2 -0.02 0.12 -0.04 -0.04 2.34 2.36 2dvwA1 GLU 187 HG3 -0.05 -0.04 -0.14 -0.04 2.34 2.06 2dvwA1 ALA 188 H 0.02 0.66 -0.04 -0.55 8.40 8.49 2dvwA1 ALA 188 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 2dvwA1 ALA 188 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 2dvwA1 LYS 189 H 0.03 0.65 -0.10 -0.55 8.42 8.45 2dvwA1 LYS 189 HA 0.00 0.01 0.37 -0.75 4.32 3.95 2dvwA1 LYS 189 HB2 0.07 0.03 0.09 -0.04 1.87 2.02 2dvwA1 LYS 189 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 2dvwA1 LYS 189 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 2dvwA1 LYS 189 HG3 0.02 0.18 -0.06 -0.04 1.46 1.57 2dvwA1 LYS 189 HD2 0.02 0.03 -0.05 -0.04 1.69 1.64 2dvwA1 LYS 189 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.55 2dvwA1 LYS 189 HE2 0.02 -0.07 -0.12 -0.04 2.99 2.79 2dvwA1 LYS 189 HE3 0.04 0.02 -0.06 -0.04 2.99 2.94 2dvwA1 PHE 190 H 0.20 0.59 -0.17 -0.55 8.34 8.40 2dvwA1 PHE 190 HA 0.02 0.02 0.37 -0.75 4.62 4.28 2dvwA1 PHE 190 HB2 0.09 -0.01 0.10 -0.04 3.15 3.29 2dvwA1 PHE 190 HB3 0.03 0.08 0.14 -0.04 3.06 3.26 2dvwA1 PHE 190 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.13 2dvwA1 PHE 190 HE2 -0.05 0.05 -0.12 -0.04 7.38 7.23 2dvwA1 PHE 190 HZ -0.38 0.04 -0.02 -0.04 7.32 6.91 2dvwA1 LEU 191 H 0.07 0.65 -0.17 -0.55 8.37 8.37 2dvwA1 LEU 191 HA -0.21 0.04 0.36 -0.75 4.35 3.79 2dvwA1 LEU 191 HB2 -0.03 0.11 0.13 -0.04 1.64 1.80 2dvwA1 LEU 191 HB3 -0.07 -0.11 -0.03 -0.04 1.64 1.39 2dvwA1 LEU 191 HG 0.08 0.10 -0.04 -0.04 1.64 1.74 2dvwA1 LEU 191 HD13 -0.02 -0.05 -0.21 -0.04 0.93 0.61 2dvwA1 LEU 191 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 2dvwA1 VAL 192 H -0.07 0.61 -0.10 -0.55 8.24 8.13 2dvwA1 VAL 192 HA -0.10 0.13 0.39 -0.75 4.13 3.80 2dvwA1 VAL 192 HB -0.06 0.04 0.11 -0.04 2.12 2.16 2dvwA1 VAL 192 HG13 -0.07 0.04 -0.21 -0.04 0.97 0.69 2dvwA1 VAL 192 HG23 -0.09 0.00 -0.07 -0.04 0.95 0.75 2dvwA1 THR 193 H -0.10 0.67 -0.08 -0.55 8.28 8.21 2dvwA1 THR 193 HA -0.07 0.05 0.40 -0.75 4.39 4.02 2dvwA1 THR 193 HB -0.11 0.07 0.14 -0.04 4.32 4.38 2dvwA1 THR 193 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.01 2dvwA1 GLN 194 H -0.30 0.28 -0.59 -0.55 8.47 7.31 2dvwA1 GLN 194 HA -0.19 0.10 0.64 -0.75 4.36 4.15 2dvwA1 GLN 194 HB2 -0.90 0.29 0.12 -0.04 2.15 1.62 2dvwA1 GLN 194 HB3 -0.34 -0.09 0.09 -0.04 2.02 1.64 2dvwA1 GLN 194 HG2 -0.51 -0.09 -0.01 -0.04 2.40 1.75 2dvwA1 GLN 194 HG3 -0.15 -0.01 0.09 -0.04 2.39 2.29 2dvwA1 GLN 194 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.97 2dvwA1 GLN 194 HE22 0.04 0.00 0.01 -0.04 7.69 7.71 2dvwA1 GLY 195 H -0.11 0.51 -0.52 -0.55 8.43 7.76 2dvwA1 GLY 195 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 2dvwA1 GLY 195 HA3 -0.05 0.11 0.73 -0.51 4.01 4.29 2dvwA1 ALA 196 H -0.10 0.64 -0.04 -0.55 8.40 8.35 2dvwA1 ALA 196 HA -0.05 -0.08 0.34 -0.75 4.34 3.80 2dvwA1 ALA 196 HB3 -0.08 -0.04 -0.13 -0.04 1.41 1.11 2dvwA1 SER 197 H -0.03 0.05 0.15 -0.55 8.46 8.08 2dvwA1 SER 197 HA -0.04 0.21 0.64 -0.75 4.49 4.54 2dvwA1 SER 197 HB2 0.05 0.15 0.13 -0.04 3.95 4.24 2dvwA1 SER 197 HB3 0.02 -0.02 0.19 -0.04 3.93 4.07 2dvwA1 ILE 198 H -0.41 0.28 0.16 -0.55 8.25 7.73 2dvwA1 ILE 198 HA -0.25 0.12 0.66 -0.75 4.18 3.96 2dvwA1 ILE 198 HB -0.32 -0.08 0.10 -0.04 1.89 1.55 2dvwA1 ILE 198 HG12 -1.01 0.03 0.04 -0.04 1.49 0.52 2dvwA1 ILE 198 HG13 -1.62 0.01 -0.38 -0.04 1.21 -0.81 2dvwA1 ILE 198 HG23 -0.21 0.05 -0.11 -0.04 0.93 0.62 2dvwA1 ILE 198 HD13 -0.34 0.02 -0.03 -0.04 0.88 0.48 2dvwA1 TYR 199 H -0.11 -0.01 -0.28 -0.55 8.29 7.34 2dvwA1 TYR 199 HA -0.01 0.21 0.87 -0.75 4.56 4.88 2dvwA1 TYR 199 HB2 -0.00 0.02 -0.01 -0.04 3.06 3.02 2dvwA1 TYR 199 HB3 0.00 0.05 0.06 -0.04 2.98 3.05 2dvwA1 TYR 199 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.11 2dvwA1 TYR 199 HE2 -0.01 0.06 -0.04 -0.04 6.85 6.82 2dvwA1 ILE 200 H 0.05 0.06 -0.14 -0.55 8.25 7.66 2dvwA1 ILE 200 HA 0.11 0.08 0.48 -0.75 4.18 4.09 2dvwA1 ILE 200 HB 0.13 -0.07 0.10 -0.04 1.89 2.01 2dvwA1 ILE 200 HG12 0.08 0.07 0.01 -0.04 1.49 1.61 2dvwA1 ILE 200 HG13 0.08 -0.15 0.03 -0.04 1.21 1.12 2dvwA1 ILE 200 HG23 0.15 0.03 -0.22 -0.04 0.93 0.85 2dvwA1 ILE 200 HD13 0.06 0.01 0.04 -0.04 0.88 0.96 2dvwA1 GLU 201 H 0.09 0.12 0.16 -0.55 8.60 8.43 2dvwA1 GLU 201 HA 0.14 0.11 0.14 -0.75 4.29 3.92 2dvwA1 GLU 201 HB2 0.05 -0.02 0.07 -0.04 2.09 2.16 2dvwA1 GLU 201 HB3 0.05 -0.03 -0.11 -0.04 1.99 1.85 2dvwA1 GLU 201 HG2 0.07 -0.03 -0.31 -0.04 2.34 2.03 2dvwA1 GLU 201 HG3 0.07 0.04 -0.03 -0.04 2.34 2.37 2dvwA1 ASN 202 H 0.03 0.41 0.20 -0.55 8.53 8.63 2dvwA1 ASN 202 HA -0.11 0.41 0.69 -0.75 4.76 4.98 2dvwA1 ASN 202 HB2 -0.21 0.04 -0.01 -0.04 2.88 2.67 2dvwA1 ASN 202 HB3 -0.70 0.02 -0.12 -0.04 2.79 1.95 2dvwA1 ASN 202 HD21 -0.03 0.02 -0.07 -0.04 7.03 6.91 2dvwA1 ASN 202 HD22 -0.20 -0.02 -0.09 -0.04 7.74 7.39 2dvwA1 LYS 203 H -0.06 0.71 0.31 -0.55 8.42 8.82 2dvwA1 LYS 203 HA -0.01 0.15 0.46 -0.75 4.32 4.17 2dvwA1 LYS 203 HB2 -0.02 0.09 0.09 -0.04 1.87 1.99 2dvwA1 LYS 203 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 2dvwA1 LYS 203 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.35 2dvwA1 LYS 203 HG3 -0.02 -0.06 -0.38 -0.04 1.46 0.96 2dvwA1 LYS 203 HD2 -0.00 0.13 0.06 -0.04 1.69 1.83 2dvwA1 LYS 203 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.59 2dvwA1 LYS 203 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2dvwA1 LYS 203 HE3 -0.00 -0.06 -0.15 -0.04 2.99 2.74 2dvwA1 GLU 204 H -0.03 0.07 -0.24 -0.55 8.60 7.86 2dvwA1 GLU 204 HA -0.00 0.17 0.61 -0.75 4.29 4.32 2dvwA1 GLU 204 HB2 -0.00 -0.06 -0.02 -0.04 2.09 1.97 2dvwA1 GLU 204 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 2dvwA1 GLU 204 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2dvwA1 GLU 204 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.22 2dvwA1 GLU 205 H 0.00 0.35 -0.75 -0.55 8.60 7.65 2dvwA1 GLU 205 HA 0.02 0.12 0.19 -0.75 4.29 3.87 2dvwA1 GLU 205 HB2 0.02 0.12 -0.09 -0.04 2.09 2.09 2dvwA1 GLU 205 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 2dvwA1 GLU 205 HG2 0.01 0.06 -0.05 -0.04 2.34 2.33 2dvwA1 GLU 205 HG3 0.01 0.05 -0.25 -0.04 2.34 2.11 2dvwA1 LYS 206 H 0.03 -0.02 -0.22 -0.55 8.42 7.65 2dvwA1 LYS 206 HA 0.05 0.18 0.83 -0.75 4.32 4.63 2dvwA1 LYS 206 HB2 0.06 -0.11 -0.07 -0.04 1.87 1.71 2dvwA1 LYS 206 HB3 0.07 0.05 -0.10 -0.04 1.79 1.76 2dvwA1 LYS 206 HG2 0.02 0.11 -0.36 -0.04 1.46 1.20 2dvwA1 LYS 206 HG3 0.03 -0.01 -0.12 -0.04 1.46 1.32 2dvwA1 LYS 206 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 2dvwA1 LYS 206 HD3 0.03 0.11 -0.10 -0.04 1.68 1.68 2dvwA1 LYS 206 HE2 0.02 0.07 -0.05 -0.04 2.99 2.99 2dvwA1 LYS 206 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 2dvwA1 THR 207 H 0.07 0.09 0.07 -0.55 8.28 7.96 2dvwA1 THR 207 HA 0.18 0.50 0.42 -0.75 4.39 4.73 2dvwA1 THR 207 HB -0.02 0.22 -0.02 -0.04 4.32 4.46 2dvwA1 THR 207 HG23 0.08 0.04 -0.15 -0.04 1.22 1.15 2dvwA1 PRO 208 HA -0.20 0.08 0.36 -0.51 4.44 4.17 2dvwA1 PRO 208 HB2 -0.22 0.04 -0.01 -0.04 2.28 2.05 2dvwA1 PRO 208 HB3 -0.27 -0.01 -0.19 -0.04 2.02 1.52 2dvwA1 PRO 208 HG2 -0.38 0.22 0.08 -0.04 2.03 1.91 2dvwA1 PRO 208 HG3 -1.33 -0.08 -0.00 -0.04 2.03 0.57 2dvwA1 PRO 208 HD2 -0.20 0.14 -0.13 -0.04 3.68 3.44 2dvwA1 PRO 208 HD3 -0.30 0.53 0.10 -0.04 3.65 3.94 2dvwA1 LEU 209 H -0.10 0.24 -0.23 -0.55 8.37 7.74 2dvwA1 LEU 209 HA -0.05 0.04 0.36 -0.75 4.35 3.95 2dvwA1 LEU 209 HB2 -0.05 0.05 0.09 -0.04 1.64 1.68 2dvwA1 LEU 209 HB3 -0.02 0.05 -0.10 -0.04 1.64 1.53 2dvwA1 LEU 209 HG -0.05 -0.01 0.01 -0.04 1.64 1.56 2dvwA1 LEU 209 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.73 2dvwA1 LEU 209 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 2dvwA1 GLN 210 H 0.00 0.07 -0.26 -0.55 8.47 7.73 2dvwA1 GLN 210 HA 0.01 0.08 0.35 -0.75 4.36 4.05 2dvwA1 GLN 210 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2dvwA1 GLN 210 HB3 0.03 0.06 0.04 -0.04 2.02 2.10 2dvwA1 GLN 210 HG2 0.02 0.05 0.03 -0.04 2.40 2.45 2dvwA1 GLN 210 HG3 0.02 -0.09 0.02 -0.04 2.39 2.30 2dvwA1 GLN 210 HE21 0.03 0.10 0.06 -0.04 6.97 7.12 2dvwA1 GLN 210 HE22 0.02 -0.01 0.03 -0.04 7.69 7.70 2dvwA1 VAL 211 H 0.02 0.18 -0.64 -0.55 8.24 7.25 2dvwA1 VAL 211 HA 0.03 0.11 0.60 -0.75 4.13 4.12 2dvwA1 VAL 211 HB 0.07 0.04 0.06 -0.04 2.12 2.25 2dvwA1 VAL 211 HG13 0.05 0.00 -0.14 -0.04 0.97 0.85 2dvwA1 VAL 211 HG23 0.11 -0.03 -0.11 -0.04 0.95 0.88 2dvwA1 ALA 212 H -0.00 0.25 -0.31 -0.55 8.40 7.79 2dvwA1 ALA 212 HA 0.00 0.25 0.46 -0.75 4.34 4.30 2dvwA1 ALA 212 HB3 -0.02 -0.06 0.03 -0.04 1.41 1.32 2dvwA1 LYS 213 H -0.00 0.08 0.15 -0.55 8.42 8.09 2dvwA1 LYS 213 HA 0.00 0.15 0.48 -0.75 4.32 4.20 2dvwA1 LYS 213 HB2 -0.00 -0.10 0.16 -0.04 1.87 1.88 2dvwA1 LYS 213 HB3 0.00 -0.11 0.03 -0.04 1.79 1.68 2dvwA1 LYS 213 HG2 0.00 0.13 0.09 -0.04 1.46 1.64 2dvwA1 LYS 213 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 2dvwA1 LYS 213 HD2 0.00 -0.08 0.08 -0.04 1.69 1.65 2dvwA1 LYS 213 HD3 0.00 0.06 0.08 -0.04 1.68 1.79 2dvwA1 LYS 213 HE2 0.00 0.09 0.03 -0.04 2.99 3.07 2dvwA1 LYS 213 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2dvwA1 GLY 214 H 0.00 0.18 0.16 -0.55 8.43 8.23 2dvwA1 GLY 214 HA2 0.00 0.15 0.34 -0.51 4.01 4.00 2dvwA1 GLY 214 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2dvwA1 GLY 215 H 0.00 0.10 -0.11 -0.55 8.43 7.88 2dvwA1 GLY 215 HA2 -0.00 0.07 0.33 -0.51 4.01 3.89 2dvwA1 GLY 215 HA3 -0.00 0.06 0.27 -0.51 4.01 3.83 2dvwA1 LEU 216 H -0.00 0.10 -0.24 -0.55 8.37 7.68 2dvwA1 LEU 216 HA -0.01 0.01 0.38 -0.75 4.35 3.98 2dvwA1 LEU 216 HB2 -0.00 -0.06 0.13 -0.04 1.64 1.67 2dvwA1 LEU 216 HB3 -0.01 0.10 0.00 -0.04 1.64 1.69 2dvwA1 LEU 216 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 2dvwA1 LEU 216 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2dvwA1 LEU 216 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2dvwA1 GLY 217 H -0.01 0.67 -0.27 -0.55 8.43 8.28 2dvwA1 GLY 217 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.80 2dvwA1 GLY 217 HA3 -0.02 0.18 0.28 -0.51 4.01 3.94 2dvwA1 LEU 218 H -0.01 0.43 -0.08 -0.55 8.37 8.17 2dvwA1 LEU 218 HA -0.01 0.00 0.38 -0.75 4.35 3.97 2dvwA1 LEU 218 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 2dvwA1 LEU 218 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.61 2dvwA1 LEU 218 HG -0.00 0.17 0.05 -0.04 1.64 1.81 2dvwA1 LEU 218 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2dvwA1 LEU 218 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2dvwA1 ILE 219 H -0.01 0.48 -0.25 -0.55 8.25 7.93 2dvwA1 ILE 219 HA -0.01 0.04 0.46 -0.75 4.18 3.91 2dvwA1 ILE 219 HB -0.01 0.09 0.17 -0.04 1.89 2.10 2dvwA1 ILE 219 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 2dvwA1 ILE 219 HG13 -0.00 0.25 0.02 -0.04 1.21 1.44 2dvwA1 ILE 219 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 2dvwA1 ILE 219 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2dvwA1 LEU 220 H -0.03 0.67 0.02 -0.55 8.37 8.48 2dvwA1 LEU 220 HA -0.04 -0.01 0.34 -0.75 4.35 3.89 2dvwA1 LEU 220 HB2 -0.06 0.11 0.08 -0.04 1.64 1.73 2dvwA1 LEU 220 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.44 2dvwA1 LEU 220 HG -0.03 0.22 0.05 -0.04 1.64 1.83 2dvwA1 LEU 220 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2dvwA1 LEU 220 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.59 2dvwA1 LYS 221 H -0.04 0.57 -0.28 -0.55 8.42 8.12 2dvwA1 LYS 221 HA -0.07 -0.02 0.38 -0.75 4.32 3.87 2dvwA1 LYS 221 HB2 -0.02 0.20 0.15 -0.04 1.87 2.15 2dvwA1 LYS 221 HB3 -0.01 0.06 0.07 -0.04 1.79 1.87 2dvwA1 LYS 221 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.37 2dvwA1 LYS 221 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.38 2dvwA1 LYS 221 HD2 0.02 0.02 -0.13 -0.04 1.69 1.55 2dvwA1 LYS 221 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 2dvwA1 LYS 221 HE2 0.06 0.00 -0.03 -0.04 2.99 2.98 2dvwA1 LYS 221 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2dvwA1 ARG 222 H -0.01 0.51 -0.10 -0.55 8.46 8.30 2dvwA1 ARG 222 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 2dvwA1 ARG 222 HB2 -0.01 0.20 0.26 -0.04 1.90 2.31 2dvwA1 ARG 222 HB3 -0.01 0.01 0.06 -0.04 1.80 1.83 2dvwA1 ARG 222 HG2 0.00 -0.02 0.06 -0.04 1.67 1.66 2dvwA1 ARG 222 HG3 0.00 -0.02 0.03 -0.04 1.67 1.63 2dvwA1 ARG 222 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2dvwA1 ARG 222 HD3 -0.00 0.01 -0.12 -0.04 3.22 3.07 2dvwA1 LEU 223 H -0.02 0.61 -0.06 -0.55 8.37 8.35 2dvwA1 LEU 223 HA -0.01 0.01 0.41 -0.75 4.35 4.01 2dvwA1 LEU 223 HB2 -0.03 0.05 0.07 -0.04 1.64 1.69 2dvwA1 LEU 223 HB3 -0.02 -0.00 -0.00 -0.04 1.64 1.58 2dvwA1 LEU 223 HG -0.01 0.14 -0.03 -0.04 1.64 1.71 2dvwA1 LEU 223 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 2dvwA1 LEU 223 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 2dvwA1 ALA 224 H -0.04 0.59 -0.24 -0.55 8.40 8.16 2dvwA1 ALA 224 HA -0.04 0.12 0.47 -0.75 4.34 4.14 2dvwA1 ALA 224 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 2dvwA1 GLU 225 H 0.00 0.53 -0.04 -0.55 8.60 8.55 2dvwA1 GLU 225 HA 0.04 0.02 0.49 -0.75 4.29 4.08 2dvwA1 GLU 225 HB2 0.02 0.11 0.12 -0.04 2.09 2.29 2dvwA1 GLU 225 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 2dvwA1 GLU 225 HG2 0.08 -0.07 0.03 -0.04 2.34 2.33 2dvwA1 GLU 225 HG3 0.03 0.41 0.16 -0.04 2.34 2.90 2dvwA1 GLY 226 H 0.00 0.33 -0.40 -0.55 8.43 7.82 2dvwA1 GLY 226 HA2 0.00 -0.02 0.47 -0.51 4.01 3.95 2dvwA1 GLY 226 HA3 -0.00 0.04 0.30 -0.51 4.01 3.83 2dvwA1 GLU 227 H -0.00 0.36 -0.20 -0.55 8.60 8.21 2dvwA1 GLU 227 HA -0.01 0.02 0.46 -0.75 4.29 4.01 2dvwA1 GLU 227 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 2dvwA1 GLU 227 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 2dvwA1 GLU 227 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 2dvwA1 GLU 227 HG3 -0.04 0.07 0.08 -0.04 2.34 2.42 2dvwA1 GLU 228 H 0.02 0.17 -0.36 -0.55 8.60 7.87 2dvwA1 GLU 228 HA 0.02 0.07 0.45 -0.75 4.29 4.07 2dvwA1 GLU 228 HB2 0.03 -0.00 0.23 -0.04 2.09 2.30 2dvwA1 GLU 228 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.89 2dvwA1 GLU 228 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 2dvwA1 GLU 228 HG3 0.06 0.11 0.01 -0.04 2.34 2.48 2dvwA1 ALA 229 H 0.01 0.54 0.00 -0.55 8.40 8.41 2dvwA1 ALA 229 HA 0.00 -0.09 0.30 -0.75 4.34 3.80 2dvwA1 ALA 229 HB3 0.00 -0.01 0.13 -0.04 1.41 1.50 2dvwA1 SER 230 H 0.00 0.40 -0.13 -0.55 8.46 8.19 2dvwA1 SER 230 HA -0.00 -0.08 0.57 -0.75 4.49 4.23 2dvwA1 SER 230 HB2 -0.00 -0.08 0.02 -0.04 3.95 3.85 2dvwA1 SER 230 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.89 2dvwA1 MET 231 H -0.00 0.02 0.12 -0.55 8.47 8.05 2dvwA1 MET 231 HA -0.00 -0.07 0.21 -0.75 4.52 3.91 2dvwA1 MET 231 HB2 -0.00 0.51 0.41 -0.04 2.15 3.03 2dvwA1 MET 231 HB3 -0.00 -0.09 0.11 -0.04 2.03 2.01 2dvwA1 MET 231 HG2 -0.00 -0.08 -0.05 -0.04 2.63 2.45 2dvwA1 MET 231 HG3 -0.00 -0.16 -0.51 -0.04 2.56 1.84 2dvwA1 MET 231 HE3 -0.01 -0.02 -0.00 -0.04 2.10 2.03