============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 4 0.840 4.123 41.702 137.303 -99.200 -91.000 HIS 12 0.900 4.860 32.664 145.740 -99.200 -91.000 TRP 31 1.040 2.855 43.172 144.258 -99.200 -91.000 TRP6 31 1.020 4.062 41.544 143.033 -99.200 -91.000 HIS 34 0.900 9.897 49.655 150.681 -99.200 -91.000 TRP 42 1.040 19.734 40.696 142.798 -99.200 -91.000 TRP6 42 1.020 21.930 41.544 143.051 -99.200 -91.000 PHE 48 1.000 21.098 31.919 139.473 -99.200 -91.000 HIS 50 0.900 19.673 34.311 147.384 -99.200 -91.000 PHE 68 1.000 13.700 29.376 136.814 -99.200 -91.000 PHE 74 1.000 10.693 27.865 131.712 -99.200 -91.000 TRP 76 1.040 6.379 36.392 137.103 -99.200 -91.000 TRP6 76 1.020 8.209 36.226 138.598 -99.200 -91.000 TRP 83 1.040 12.389 29.701 142.868 -99.200 -91.000 TRP6 83 1.020 11.237 31.749 142.625 -99.200 -91.000 TYR 84 0.840 5.183 22.991 146.620 -99.200 -91.000 PHE 90 1.000 10.901 19.951 153.817 -99.200 -91.000 TYR 92 0.840 6.575 19.516 159.008 -99.200 -91.000 HIS 105 0.900 16.093 28.548 145.450 -99.200 -91.000 TYR 106 0.840 8.834 22.754 150.330 -99.200 -91.000 TRP 111 1.040 9.424 31.213 157.263 -99.200 -91.000 TRP6 111 1.020 10.837 29.417 157.862 -99.200 -91.000 TYR 112 0.840 5.920 30.733 161.030 -99.200 -91.000 HIS 115 0.900 2.473 39.382 156.637 -99.200 -91.000 TYR 129 0.840 14.190 35.283 128.523 -99.200 -91.000 TYR 131 0.840 11.598 34.499 135.076 -99.200 -91.000 TYR 135 0.840 9.293 34.453 148.719 -99.200 -91.000 TYR 149 0.840 3.931 23.207 156.666 -99.200 -91.000 TYR 173 0.840 3.915 45.678 168.583 -99.200 -91.000 PHE 177 1.000 17.854 41.306 171.535 -99.200 -91.000 TRP 193 1.040 16.096 43.938 179.112 -99.200 -91.000 TRP6 193 1.020 16.202 42.182 177.533 -99.200 -91.000 PHE 203 1.000 3.643 44.701 174.044 -99.200 -91.000 HIS 205 0.900 -0.617 38.404 175.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddbB1 LYS 2 HA 0.01 -0.03 0.17 -0.75 4.32 3.73 2ddbB1 LYS 2 HB2 0.01 0.02 0.04 -0.04 1.87 1.89 2ddbB1 LYS 2 HB3 0.01 -0.09 0.07 -0.04 1.79 1.74 2ddbB1 LYS 2 HG2 0.00 -0.02 -0.24 -0.04 1.46 1.16 2ddbB1 LYS 2 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 2ddbB1 LYS 2 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 2ddbB1 LYS 2 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 2ddbB1 LYS 2 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2ddbB1 LYS 2 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2ddbB1 LYS 3 H 0.02 0.12 0.05 -0.55 8.42 8.06 2ddbB1 LYS 3 HA -0.01 0.00 0.50 -0.75 4.32 4.06 2ddbB1 LYS 3 HB2 0.02 -0.01 0.12 -0.04 1.87 1.97 2ddbB1 LYS 3 HB3 -0.00 -0.00 -0.01 -0.04 1.79 1.73 2ddbB1 LYS 3 HG2 -0.01 0.01 0.02 -0.04 1.46 1.45 2ddbB1 LYS 3 HG3 0.00 0.00 0.04 -0.04 1.46 1.47 2ddbB1 LYS 3 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 2ddbB1 LYS 3 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2ddbB1 LYS 3 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2ddbB1 LYS 3 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2ddbB1 ASN 4 H -0.04 0.11 0.22 -0.55 8.53 8.26 2ddbB1 ASN 4 HA 0.00 0.13 0.35 -0.75 4.76 4.49 2ddbB1 ASN 4 HB2 -0.10 0.15 0.19 -0.04 2.88 3.08 2ddbB1 ASN 4 HB3 -0.19 -0.11 0.13 -0.04 2.79 2.58 2ddbB1 ASN 4 HD21 -0.06 0.04 0.08 -0.04 7.03 7.04 2ddbB1 ASN 4 HD22 -0.01 0.13 0.10 -0.04 7.74 7.91 2ddbB1 TYR 5 H 0.15 0.20 0.19 -0.55 8.29 8.28 2ddbB1 TYR 5 HA 0.01 0.10 0.34 -0.75 4.56 4.26 2ddbB1 TYR 5 HB2 0.11 -0.01 0.08 -0.04 3.06 3.20 2ddbB1 TYR 5 HB3 0.13 0.09 0.15 -0.04 2.98 3.31 2ddbB1 TYR 5 HD2 -0.23 -0.00 -0.04 -0.04 7.15 6.83 2ddbB1 TYR 5 HE2 0.04 0.10 0.02 -0.04 6.85 6.97 2ddbB1 GLN 6 H -1.16 0.10 -0.13 -0.55 8.47 6.74 2ddbB1 GLN 6 HA -1.22 0.09 0.42 -0.75 4.36 2.89 2ddbB1 GLN 6 HB2 -0.91 -0.02 0.07 -0.04 2.15 1.25 2ddbB1 GLN 6 HB3 -1.55 0.05 0.03 -0.04 2.02 0.50 2ddbB1 GLN 6 HG2 -2.96 0.05 0.06 -0.04 2.40 -0.49 2ddbB1 GLN 6 HG3 -1.93 -0.06 0.09 -0.04 2.39 0.44 2ddbB1 GLN 6 HE21 -0.29 0.03 0.03 -0.04 6.97 6.70 2ddbB1 GLN 6 HE22 -0.49 0.02 0.04 -0.04 7.69 7.22 2ddbB1 LYS 7 H -0.33 0.12 -0.21 -0.55 8.42 7.45 2ddbB1 LYS 7 HA -0.10 0.08 0.48 -0.75 4.32 4.02 2ddbB1 LYS 7 HB2 -0.13 -0.03 0.09 -0.04 1.87 1.75 2ddbB1 LYS 7 HB3 -0.09 0.09 0.03 -0.04 1.79 1.78 2ddbB1 LYS 7 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.29 2ddbB1 LYS 7 HG3 -0.05 0.02 0.04 -0.04 1.46 1.44 2ddbB1 LYS 7 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 2ddbB1 LYS 7 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 2ddbB1 LYS 7 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2ddbB1 LYS 7 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2ddbB1 GLU 8 H -0.07 0.48 -0.20 -0.55 8.60 8.26 2ddbB1 GLU 8 HA 0.03 0.04 0.37 -0.75 4.29 3.97 2ddbB1 GLU 8 HB2 0.06 0.12 -0.01 -0.04 2.09 2.22 2ddbB1 GLU 8 HB3 0.10 0.08 0.09 -0.04 1.99 2.22 2ddbB1 GLU 8 HG2 0.12 -0.02 -0.16 -0.04 2.34 2.24 2ddbB1 GLU 8 HG3 0.08 0.04 -0.00 -0.04 2.34 2.42 2ddbB1 ILE 9 H -0.03 0.55 -0.21 -0.55 8.25 8.00 2ddbB1 ILE 9 HA 0.18 0.01 0.34 -0.75 4.18 3.95 2ddbB1 ILE 9 HB 0.11 0.08 0.10 -0.04 1.89 2.13 2ddbB1 ILE 9 HG12 -0.24 -0.04 -0.07 -0.04 1.49 1.10 2ddbB1 ILE 9 HG13 -0.17 0.05 0.01 -0.04 1.21 1.06 2ddbB1 ILE 9 HG23 0.20 -0.00 -0.19 -0.04 0.93 0.90 2ddbB1 ILE 9 HD13 -1.09 -0.03 -0.14 -0.04 0.88 -0.42 2ddbB1 VAL 10 H 0.09 0.48 -0.05 -0.55 8.24 8.21 2ddbB1 VAL 10 HA 0.14 0.07 0.34 -0.75 4.13 3.93 2ddbB1 VAL 10 HB 0.06 0.00 0.16 -0.04 2.12 2.30 2ddbB1 VAL 10 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 2ddbB1 VAL 10 HG23 0.22 -0.01 -0.05 -0.04 0.95 1.07 2ddbB1 ASP 11 H 0.05 0.66 -0.09 -0.55 8.40 8.47 2ddbB1 ASP 11 HA 0.05 0.05 0.36 -0.75 4.63 4.34 2ddbB1 ASP 11 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 2ddbB1 ASP 11 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.62 2ddbB1 LYS 12 H 0.09 0.45 -0.28 -0.55 8.42 8.13 2ddbB1 LYS 12 HA 0.01 0.01 0.42 -0.75 4.32 4.00 2ddbB1 LYS 12 HB2 0.05 -0.01 0.10 -0.04 1.87 1.97 2ddbB1 LYS 12 HB3 0.07 0.06 0.12 -0.04 1.79 2.00 2ddbB1 LYS 12 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 2ddbB1 LYS 12 HG3 -0.07 0.04 -0.24 -0.04 1.46 1.15 2ddbB1 LYS 12 HD2 -0.03 0.01 0.06 -0.04 1.69 1.68 2ddbB1 LYS 12 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 2ddbB1 LYS 12 HE2 -0.06 0.08 0.01 -0.04 2.99 2.98 2ddbB1 LYS 12 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.80 2ddbB1 HIS 13 H 0.23 0.55 -0.11 -0.55 8.41 8.53 2ddbB1 HIS 13 HA 0.12 0.00 0.40 -0.75 4.63 4.40 2ddbB1 HIS 13 HB2 0.11 0.09 0.17 -0.04 3.26 3.58 2ddbB1 HIS 13 HB3 0.13 0.09 -0.02 -0.04 3.20 3.36 2ddbB1 HIS 13 HD2 0.32 0.18 0.04 -0.04 6.97 7.46 2ddbB1 HIS 13 HE1 0.34 -0.12 -0.10 -0.04 7.75 7.83 2ddbB1 ASN 14 H 0.14 0.57 -0.13 -0.55 8.53 8.57 2ddbB1 ASN 14 HA 0.08 0.08 0.45 -0.75 4.76 4.62 2ddbB1 ASN 14 HB2 0.06 0.03 0.13 -0.04 2.88 3.06 2ddbB1 ASN 14 HB3 0.04 -0.00 0.04 -0.04 2.79 2.83 2ddbB1 ASN 14 HD21 0.06 0.39 0.13 -0.04 7.03 7.57 2ddbB1 ASN 14 HD22 0.05 -0.10 -0.04 -0.04 7.74 7.61 2ddbB1 ALA 15 H 0.03 0.56 -0.12 -0.55 8.40 8.32 2ddbB1 ALA 15 HA -0.00 0.03 0.43 -0.75 4.34 4.05 2ddbB1 ALA 15 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 2ddbB1 LEU 16 H -0.03 0.48 -0.19 -0.55 8.37 8.08 2ddbB1 LEU 16 HA -0.18 -0.00 0.44 -0.75 4.35 3.85 2ddbB1 LEU 16 HB2 -0.04 0.18 0.11 -0.04 1.64 1.86 2ddbB1 LEU 16 HB3 -0.28 -0.05 -0.06 -0.04 1.64 1.21 2ddbB1 LEU 16 HG -0.18 0.09 0.03 -0.04 1.64 1.54 2ddbB1 LEU 16 HD13 -0.11 -0.04 -0.15 -0.04 0.93 0.59 2ddbB1 LEU 16 HD23 -0.83 -0.02 -0.05 -0.04 0.89 -0.05 2ddbB1 ARG 17 H 0.04 0.56 -0.11 -0.55 8.46 8.41 2ddbB1 ARG 17 HA 0.04 -0.01 0.35 -0.75 4.34 3.97 2ddbB1 ARG 17 HB2 0.06 -0.01 0.14 -0.04 1.90 2.05 2ddbB1 ARG 17 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.75 2ddbB1 ARG 17 HG2 0.11 -0.05 0.01 -0.04 1.67 1.70 2ddbB1 ARG 17 HG3 0.15 -0.01 0.02 -0.04 1.67 1.79 2ddbB1 ARG 17 HD2 0.22 0.06 -0.01 -0.04 3.22 3.45 2ddbB1 ARG 17 HD3 0.15 -0.18 -0.22 -0.04 3.22 2.93 2ddbB1 ARG 18 H 0.00 0.62 -0.14 -0.55 8.46 8.38 2ddbB1 ARG 18 HA -0.03 0.13 0.50 -0.75 4.34 4.18 2ddbB1 ARG 18 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.96 2ddbB1 ARG 18 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 2ddbB1 ARG 18 HG2 -0.00 0.09 0.12 -0.04 1.67 1.84 2ddbB1 ARG 18 HG3 -0.01 -0.05 -0.22 -0.04 1.67 1.35 2ddbB1 ARG 18 HD2 -0.00 -0.14 -0.03 -0.04 3.22 3.01 2ddbB1 ARG 18 HD3 -0.00 -0.07 -0.04 -0.04 3.22 3.07 2ddbB1 SER 19 H -0.01 0.31 -0.65 -0.55 8.46 7.56 2ddbB1 SER 19 HA -0.01 0.13 0.81 -0.75 4.49 4.67 2ddbB1 SER 19 HB2 -0.02 0.09 0.07 -0.04 3.95 4.06 2ddbB1 SER 19 HB3 0.01 -0.13 0.12 -0.04 3.93 3.88 2ddbB1 VAL 20 H -0.04 0.27 -0.20 -0.55 8.24 7.72 2ddbB1 VAL 20 HA 0.15 -0.02 0.32 -0.75 4.13 3.82 2ddbB1 VAL 20 HB 0.06 -0.02 -0.06 -0.04 2.12 2.06 2ddbB1 VAL 20 HG13 0.06 0.03 0.04 -0.04 0.97 1.06 2ddbB1 VAL 20 HG23 -0.56 0.03 -0.02 -0.04 0.95 0.36 2ddbB1 LYS 21 H 0.16 0.17 0.16 -0.55 8.42 8.35 2ddbB1 LYS 21 HA 0.05 -0.01 0.25 -0.75 4.32 3.86 2ddbB1 LYS 21 HB2 0.08 -0.01 0.10 -0.04 1.87 2.00 2ddbB1 LYS 21 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 2ddbB1 LYS 21 HG2 0.05 0.19 -0.27 -0.04 1.46 1.39 2ddbB1 LYS 21 HG3 0.04 -0.06 -0.02 -0.04 1.46 1.37 2ddbB1 LYS 21 HD2 0.02 -0.12 0.05 -0.04 1.69 1.60 2ddbB1 LYS 21 HD3 0.01 0.18 0.06 -0.04 1.68 1.89 2ddbB1 LYS 21 HE2 0.01 0.11 -0.06 -0.04 2.99 3.01 2ddbB1 LYS 21 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 2ddbB1 PRO 22 HA -0.00 -0.00 0.34 -0.51 4.44 4.27 2ddbB1 PRO 22 HB2 -0.16 0.09 -0.04 -0.04 2.28 2.13 2ddbB1 PRO 22 HB3 -0.09 -0.01 0.10 -0.04 2.02 1.97 2ddbB1 PRO 22 HG2 -0.90 0.03 -0.00 -0.04 2.03 1.11 2ddbB1 PRO 22 HG3 -0.48 0.01 0.07 -0.04 2.03 1.59 2ddbB1 PRO 22 HD2 0.03 0.12 0.32 -0.04 3.68 4.10 2ddbB1 PRO 22 HD3 0.01 0.06 0.25 -0.04 3.65 3.93 2ddbB1 THR 23 H -0.01 0.02 0.13 -0.55 8.28 7.88 2ddbB1 THR 23 HA -0.04 0.28 0.44 -0.75 4.39 4.32 2ddbB1 THR 23 HB -0.01 0.03 0.10 -0.04 4.32 4.40 2ddbB1 THR 23 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.18 2ddbB1 ALA 24 H -0.11 0.22 0.21 -0.55 8.40 8.17 2ddbB1 ALA 24 HA 0.09 0.21 0.81 -0.75 4.34 4.69 2ddbB1 ALA 24 HB3 -0.39 -0.00 0.07 -0.04 1.41 1.05 2ddbB1 ARG 25 H 0.05 0.76 0.23 -0.55 8.46 8.95 2ddbB1 ARG 25 HA -0.00 0.10 0.93 -0.75 4.34 4.62 2ddbB1 ARG 25 HB2 0.00 -0.17 0.01 -0.04 1.90 1.70 2ddbB1 ARG 25 HB3 0.01 0.08 -0.23 -0.04 1.80 1.61 2ddbB1 ARG 25 HG2 0.02 0.19 -0.47 -0.04 1.67 1.36 2ddbB1 ARG 25 HG3 -0.01 -0.05 -0.22 -0.04 1.67 1.35 2ddbB1 ARG 25 HD2 0.00 -0.00 -0.14 -0.04 3.22 3.04 2ddbB1 ARG 25 HD3 -0.01 0.02 -0.17 -0.04 3.22 3.03 2ddbB1 ASN 26 H 0.02 0.13 0.00 -0.55 8.53 8.14 2ddbB1 ASN 26 HA 0.03 0.19 0.77 -0.75 4.76 5.00 2ddbB1 ASN 26 HB2 0.07 0.06 0.09 -0.04 2.88 3.06 2ddbB1 ASN 26 HB3 -0.01 0.01 -0.21 -0.04 2.79 2.54 2ddbB1 ASN 26 HD21 -0.77 -0.01 0.01 -0.04 7.03 6.21 2ddbB1 ASN 26 HD22 -0.29 0.08 -0.00 -0.04 7.74 7.49 2ddbB1 MET 27 H -0.00 0.10 -0.13 -0.55 8.47 7.89 2ddbB1 MET 27 HA 0.07 0.12 0.58 -0.75 4.52 4.54 2ddbB1 MET 27 HB2 -0.13 -0.10 0.09 -0.04 2.15 1.97 2ddbB1 MET 27 HB3 -0.05 0.01 0.16 -0.04 2.03 2.11 2ddbB1 MET 27 HG2 -0.06 0.14 -0.08 -0.04 2.63 2.58 2ddbB1 MET 27 HG3 0.01 0.18 -0.28 -0.04 2.56 2.43 2ddbB1 MET 27 HE3 -0.29 0.00 0.03 -0.04 2.10 1.80 2ddbB1 LEU 28 H 0.07 0.54 0.29 -0.55 8.37 8.72 2ddbB1 LEU 28 HA 0.02 0.00 0.53 -0.75 4.35 4.15 2ddbB1 LEU 28 HB2 0.06 0.22 0.02 -0.04 1.64 1.89 2ddbB1 LEU 28 HB3 0.04 0.07 -0.05 -0.04 1.64 1.66 2ddbB1 LEU 28 HG 0.05 0.03 -0.04 -0.04 1.64 1.63 2ddbB1 LEU 28 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 2ddbB1 LEU 28 HD23 -0.05 -0.04 -0.25 -0.04 0.89 0.50 2ddbB1 GLN 29 H 0.02 0.56 0.29 -0.55 8.47 8.79 2ddbB1 GLN 29 HA 0.05 0.02 0.63 -0.75 4.36 4.31 2ddbB1 GLN 29 HB2 0.02 0.06 0.06 -0.04 2.15 2.24 2ddbB1 GLN 29 HB3 0.03 -0.06 0.10 -0.04 2.02 2.04 2ddbB1 GLN 29 HG2 0.04 0.12 -0.07 -0.04 2.40 2.44 2ddbB1 GLN 29 HG3 0.04 -0.03 0.07 -0.04 2.39 2.42 2ddbB1 GLN 29 HE21 0.02 -0.08 -0.03 -0.04 6.97 6.84 2ddbB1 GLN 29 HE22 0.02 0.01 -0.06 -0.04 7.69 7.63 2ddbB1 MET 30 H 0.07 0.06 0.16 -0.55 8.47 8.21 2ddbB1 MET 30 HA 0.07 0.34 0.82 -0.75 4.52 5.00 2ddbB1 MET 30 HB2 0.07 -0.07 0.07 -0.04 2.15 2.17 2ddbB1 MET 30 HB3 -0.01 -0.12 -0.13 -0.04 2.03 1.73 2ddbB1 MET 30 HG2 0.02 -0.02 -0.18 -0.04 2.63 2.41 2ddbB1 MET 30 HG3 0.09 0.17 -0.08 -0.04 2.56 2.70 2ddbB1 MET 30 HE3 0.27 0.03 -0.06 -0.04 2.10 2.30 2ddbB1 LYS 31 H 0.02 0.67 0.39 -0.55 8.42 8.94 2ddbB1 LYS 31 HA 0.07 0.06 0.60 -0.75 4.32 4.30 2ddbB1 LYS 31 HB2 0.07 -0.12 0.18 -0.04 1.87 1.96 2ddbB1 LYS 31 HB3 0.06 0.09 -0.02 -0.04 1.79 1.88 2ddbB1 LYS 31 HG2 0.07 0.20 0.08 -0.04 1.46 1.78 2ddbB1 LYS 31 HG3 0.04 -0.01 -0.15 -0.04 1.46 1.30 2ddbB1 LYS 31 HD2 0.05 -0.07 0.01 -0.04 1.69 1.64 2ddbB1 LYS 31 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2ddbB1 LYS 31 HE2 0.08 -0.07 -0.02 -0.04 2.99 2.94 2ddbB1 LYS 31 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 2ddbB1 TRP 32 H 0.22 0.08 0.17 -0.55 7.97 7.89 2ddbB1 TRP 32 HA -0.11 0.30 0.74 -0.75 4.62 4.80 2ddbB1 TRP 32 HB2 -0.11 -0.00 0.12 -0.04 3.23 3.20 2ddbB1 TRP 32 HB3 -0.08 -0.03 0.11 -0.04 3.23 3.19 2ddbB1 TRP 32 HD1 -0.06 -0.06 -0.23 -0.04 7.22 6.82 2ddbB1 TRP 32 HE1 -0.05 -0.02 -0.05 -0.04 10.20 10.04 2ddbB1 TRP 32 HE3 -0.17 0.07 0.02 -0.04 7.59 7.47 2ddbB1 TRP 32 HZ2 0.03 0.12 0.13 -0.04 7.44 7.67 2ddbB1 TRP 32 HZ3 -0.27 0.02 -0.04 -0.04 7.13 6.80 2ddbB1 TRP 32 HH2 -0.04 0.14 0.08 -0.04 7.19 7.33 2ddbB1 ASN 33 H -0.89 0.70 0.31 -0.55 8.53 8.11 2ddbB1 ASN 33 HA -0.07 0.16 0.83 -0.75 4.76 4.92 2ddbB1 ASN 33 HB2 -0.19 0.17 -0.09 -0.04 2.88 2.73 2ddbB1 ASN 33 HB3 -0.32 -0.03 -0.05 -0.04 2.79 2.35 2ddbB1 ASN 33 HD21 -0.03 0.00 -0.00 -0.04 7.03 6.96 2ddbB1 ASN 33 HD22 -0.06 0.15 0.02 -0.04 7.74 7.81 2ddbB1 SER 34 H 0.05 0.25 0.12 -0.55 8.46 8.34 2ddbB1 SER 34 HA 0.18 0.09 0.38 -0.75 4.49 4.38 2ddbB1 SER 34 HB2 0.10 0.03 0.10 -0.04 3.95 4.14 2ddbB1 SER 34 HB3 0.15 0.05 0.06 -0.04 3.93 4.15 2ddbB1 HIS 35 H 0.08 0.11 -0.08 -0.55 8.41 7.97 2ddbB1 HIS 35 HA -0.01 0.11 0.47 -0.75 4.63 4.45 2ddbB1 HIS 35 HB2 -0.03 0.01 0.09 -0.04 3.26 3.29 2ddbB1 HIS 35 HB3 -0.07 -0.01 0.02 -0.04 3.20 3.10 2ddbB1 HIS 35 HD2 -0.02 -0.07 0.05 -0.04 6.97 6.89 2ddbB1 HIS 35 HE1 -0.02 -0.04 0.04 -0.04 7.75 7.69 2ddbB1 ALA 36 H -0.11 0.07 -0.29 -0.55 8.40 7.53 2ddbB1 ALA 36 HA -0.14 0.13 0.36 -0.75 4.34 3.93 2ddbB1 ALA 36 HB3 -0.31 0.07 -0.08 -0.04 1.41 1.05 2ddbB1 ALA 37 H -0.22 0.34 -0.21 -0.55 8.40 7.76 2ddbB1 ALA 37 HA -0.09 -0.01 0.22 -0.75 4.34 3.71 2ddbB1 ALA 37 HB3 0.10 0.05 0.16 -0.04 1.41 1.68 2ddbB1 GLN 38 H 0.07 0.43 -0.19 -0.55 8.47 8.24 2ddbB1 GLN 38 HA 0.11 0.01 0.45 -0.75 4.36 4.18 2ddbB1 GLN 38 HB2 0.11 0.16 0.20 -0.04 2.15 2.58 2ddbB1 GLN 38 HB3 0.07 -0.01 0.01 -0.04 2.02 2.05 2ddbB1 GLN 38 HG2 0.08 -0.04 0.04 -0.04 2.40 2.44 2ddbB1 GLN 38 HG3 0.08 0.16 0.08 -0.04 2.39 2.68 2ddbB1 GLN 38 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 2ddbB1 GLN 38 HE22 0.03 -0.04 -0.09 -0.04 7.69 7.55 2ddbB1 ASN 39 H 0.08 0.44 -0.12 -0.55 8.53 8.38 2ddbB1 ASN 39 HA 0.09 0.05 0.48 -0.75 4.76 4.63 2ddbB1 ASN 39 HB2 -0.00 0.06 0.14 -0.04 2.88 3.04 2ddbB1 ASN 39 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 2ddbB1 ASN 39 HD21 -0.13 0.18 -0.07 -0.04 7.03 6.97 2ddbB1 ASN 39 HD22 -0.12 -0.11 -0.17 -0.04 7.74 7.31 2ddbB1 ALA 40 H 0.06 0.51 -0.26 -0.55 8.40 8.16 2ddbB1 ALA 40 HA 0.20 0.01 0.29 -0.75 4.34 4.09 2ddbB1 ALA 40 HB3 0.11 0.05 -0.04 -0.04 1.41 1.49 2ddbB1 LYS 41 H 0.15 0.62 -0.19 -0.55 8.42 8.44 2ddbB1 LYS 41 HA 0.15 -0.06 0.39 -0.75 4.32 4.05 2ddbB1 LYS 41 HB2 0.16 0.03 0.13 -0.04 1.87 2.14 2ddbB1 LYS 41 HB3 0.12 0.11 0.16 -0.04 1.79 2.15 2ddbB1 LYS 41 HG2 0.08 -0.01 -0.15 -0.04 1.46 1.34 2ddbB1 LYS 41 HG3 0.10 -0.04 0.04 -0.04 1.46 1.53 2ddbB1 LYS 41 HD2 0.10 -0.04 0.01 -0.04 1.69 1.72 2ddbB1 LYS 41 HD3 0.09 0.03 -0.02 -0.04 1.68 1.74 2ddbB1 LYS 41 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2ddbB1 LYS 41 HE3 0.06 -0.03 0.00 -0.04 2.99 2.99 2ddbB1 ARG 42 H 0.13 0.63 -0.10 -0.55 8.46 8.57 2ddbB1 ARG 42 HA 0.09 -0.02 0.42 -0.75 4.34 4.08 2ddbB1 ARG 42 HB2 0.14 0.17 0.17 -0.04 1.90 2.34 2ddbB1 ARG 42 HB3 0.13 -0.05 0.02 -0.04 1.80 1.86 2ddbB1 ARG 42 HG2 0.07 -0.07 0.04 -0.04 1.67 1.68 2ddbB1 ARG 42 HG3 0.09 0.13 0.07 -0.04 1.67 1.92 2ddbB1 ARG 42 HD2 0.08 -0.01 0.01 -0.04 3.22 3.26 2ddbB1 ARG 42 HD3 0.06 -0.06 -0.00 -0.04 3.22 3.17 2ddbB1 TRP 43 H 0.32 0.47 -0.27 -0.55 7.97 7.94 2ddbB1 TRP 43 HA 0.04 0.05 0.56 -0.75 4.62 4.52 2ddbB1 TRP 43 HB2 0.05 0.02 0.04 -0.04 3.23 3.30 2ddbB1 TRP 43 HB3 0.08 0.07 0.10 -0.04 3.23 3.43 2ddbB1 TRP 43 HD1 0.10 -0.03 -0.10 -0.04 7.22 7.15 2ddbB1 TRP 43 HE1 0.02 0.44 0.08 -0.04 10.20 10.71 2ddbB1 TRP 43 HE3 0.03 0.03 0.00 -0.04 7.59 7.61 2ddbB1 TRP 43 HZ2 -0.00 -0.03 -0.39 -0.04 7.44 6.98 2ddbB1 TRP 43 HZ3 0.02 -0.02 -0.01 -0.04 7.13 7.08 2ddbB1 TRP 43 HH2 0.01 -0.02 -0.10 -0.04 7.19 7.04 2ddbB1 ALA 44 H 0.20 0.73 0.03 -0.55 8.40 8.81 2ddbB1 ALA 44 HA -0.08 -0.01 0.25 -0.75 4.34 3.75 2ddbB1 ALA 44 HB3 0.13 -0.01 -0.11 -0.04 1.41 1.37 2ddbB1 ASP 45 H -0.00 0.62 -0.25 -0.55 8.40 8.23 2ddbB1 ASP 45 HA -0.06 -0.01 0.38 -0.75 4.63 4.19 2ddbB1 ASP 45 HB2 -0.00 0.14 0.05 -0.04 2.71 2.85 2ddbB1 ASP 45 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 2ddbB1 ARG 46 H -0.24 0.43 -0.48 -0.55 8.46 7.61 2ddbB1 ARG 46 HA -0.15 0.06 0.58 -0.75 4.34 4.07 2ddbB1 ARG 46 HB2 -0.76 0.13 0.07 -0.04 1.90 1.31 2ddbB1 ARG 46 HB3 -0.33 -0.09 0.09 -0.04 1.80 1.43 2ddbB1 ARG 46 HG2 -0.08 -0.08 0.01 -0.04 1.67 1.49 2ddbB1 ARG 46 HG3 -0.11 0.33 0.14 -0.04 1.67 1.99 2ddbB1 ARG 46 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 2ddbB1 ARG 46 HD3 -0.02 -0.08 0.02 -0.04 3.22 3.10 2ddbB1 CYS 47 H -0.25 0.44 -0.33 -0.55 8.50 7.81 2ddbB1 CYS 47 HA -0.15 0.01 0.22 -0.75 4.58 3.90 2ddbB1 CYS 47 HB2 -0.12 0.11 -0.38 -0.04 2.97 2.54 2ddbB1 CYS 47 HB3 -0.10 -0.09 0.14 -0.04 2.97 2.87 2ddbB1 THR 48 H -0.43 0.19 -0.26 -0.55 8.28 7.23 2ddbB1 THR 48 HA -0.05 0.15 0.86 -0.75 4.39 4.59 2ddbB1 THR 48 HB -0.42 -0.01 -0.03 -0.04 4.32 3.81 2ddbB1 THR 48 HG23 0.06 -0.01 -0.22 -0.04 1.22 1.00 2ddbB1 PHE 49 H 0.16 0.18 -0.02 -0.55 8.34 8.11 2ddbB1 PHE 49 HA 0.07 0.12 0.57 -0.75 4.62 4.63 2ddbB1 PHE 49 HB2 0.00 -0.00 -0.02 -0.04 3.15 3.09 2ddbB1 PHE 49 HB3 0.01 -0.00 0.14 -0.04 3.06 3.17 2ddbB1 PHE 49 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 2ddbB1 PHE 49 HE2 0.08 -0.02 -0.22 -0.04 7.38 7.17 2ddbB1 PHE 49 HZ 0.08 0.02 -0.08 -0.04 7.32 7.29 2ddbB1 ALA 50 H 0.20 0.62 0.14 -0.55 8.40 8.82 2ddbB1 ALA 50 HA -0.26 0.03 0.36 -0.75 4.34 3.72 2ddbB1 ALA 50 HB3 0.17 0.02 -0.13 -0.04 1.41 1.43 2ddbB1 HIS 51 H -0.01 0.09 0.07 -0.55 8.41 8.02 2ddbB1 HIS 51 HA -0.10 0.06 0.62 -0.75 4.63 4.45 2ddbB1 HIS 51 HB2 -0.12 -0.06 0.09 -0.04 3.26 3.14 2ddbB1 HIS 51 HB3 -0.20 0.18 -0.06 -0.04 3.20 3.08 2ddbB1 HIS 51 HD2 -0.08 -0.02 0.00 -0.04 6.97 6.83 2ddbB1 HIS 51 HE1 -0.02 0.21 -0.17 -0.04 7.75 7.73 2ddbB1 SER 52 H -0.76 0.08 0.08 -0.55 8.46 7.32 2ddbB1 SER 52 HA -1.98 0.11 0.52 -0.75 4.49 2.39 2ddbB1 SER 52 HB2 -0.90 0.03 -0.00 -0.04 3.95 3.04 2ddbB1 SER 52 HB3 -2.38 -0.00 0.04 -0.04 3.93 1.55 2ddbB1 PRO 53 HA -0.18 0.14 0.49 -0.51 4.44 4.38 2ddbB1 PRO 53 HB2 -0.12 -0.11 0.04 -0.04 2.28 2.04 2ddbB1 PRO 53 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 2ddbB1 PRO 53 HG2 -0.07 0.04 0.06 -0.04 2.03 2.02 2ddbB1 PRO 53 HG3 -0.11 0.08 0.06 -0.04 2.03 2.02 2ddbB1 PRO 53 HD2 -0.41 0.08 0.16 -0.04 3.68 3.47 2ddbB1 PRO 53 HD3 -0.56 0.20 0.17 -0.04 3.65 3.43 2ddbB1 PRO 54 HA -0.16 0.18 0.34 -0.51 4.44 4.29 2ddbB1 PRO 54 HB2 -0.10 -0.02 0.04 -0.04 2.28 2.16 2ddbB1 PRO 54 HB3 -0.13 0.07 0.09 -0.04 2.02 2.01 2ddbB1 PRO 54 HG2 -0.11 0.02 0.08 -0.04 2.03 1.98 2ddbB1 PRO 54 HG3 -0.16 0.10 0.10 -0.04 2.03 2.03 2ddbB1 PRO 54 HD2 -0.11 0.05 0.19 -0.04 3.68 3.76 2ddbB1 PRO 54 HD3 -0.15 0.19 0.22 -0.04 3.65 3.87 2ddbB1 ASN 55 H -0.09 0.08 -0.35 -0.55 8.53 7.62 2ddbB1 ASN 55 HA -0.07 0.11 0.26 -0.75 4.76 4.30 2ddbB1 ASN 55 HB2 -0.04 0.03 0.05 -0.04 2.88 2.87 2ddbB1 ASN 55 HB3 -0.05 -0.02 0.03 -0.04 2.79 2.71 2ddbB1 ASN 55 HD21 -0.02 0.00 -0.13 -0.04 7.03 6.84 2ddbB1 ASN 55 HD22 -0.02 0.01 -0.20 -0.04 7.74 7.49 2ddbB1 THR 56 H -0.10 0.44 -0.39 -0.55 8.28 7.68 2ddbB1 THR 56 HA -0.02 0.07 0.53 -0.75 4.39 4.22 2ddbB1 THR 56 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 2ddbB1 THR 56 HG23 -0.03 -0.04 -0.01 -0.04 1.22 1.10 2ddbB1 ARG 57 H -0.10 0.40 -0.56 -0.55 8.46 7.66 2ddbB1 ARG 57 HA -0.07 0.14 0.80 -0.75 4.34 4.45 2ddbB1 ARG 57 HB2 -0.11 -0.06 0.07 -0.04 1.90 1.77 2ddbB1 ARG 57 HB3 -0.09 -0.02 -0.18 -0.04 1.80 1.47 2ddbB1 ARG 57 HG2 -0.17 0.04 -0.21 -0.04 1.67 1.30 2ddbB1 ARG 57 HG3 -0.14 0.10 0.12 -0.04 1.67 1.72 2ddbB1 ARG 57 HD2 -0.13 0.14 -0.14 -0.04 3.22 3.04 2ddbB1 ARG 57 HD3 -0.13 -0.08 -0.17 -0.04 3.22 2.80 2ddbB1 THR 58 H -0.09 0.22 -0.13 -0.55 8.28 7.73 2ddbB1 THR 58 HA -0.13 0.17 0.98 -0.75 4.39 4.65 2ddbB1 THR 58 HB -0.09 0.15 -0.09 -0.04 4.32 4.25 2ddbB1 THR 58 HG23 -0.08 -0.02 -0.09 -0.04 1.22 0.99 2ddbB1 VAL 59 H -0.18 0.61 -0.02 -0.55 8.24 8.10 2ddbB1 VAL 59 HA -0.71 0.10 0.75 -0.75 4.13 3.52 2ddbB1 VAL 59 HB -0.23 0.04 0.01 -0.04 2.12 1.90 2ddbB1 VAL 59 HG13 -0.19 -0.03 -0.10 -0.04 0.97 0.61 2ddbB1 VAL 59 HG23 -0.45 -0.01 -0.36 -0.04 0.95 0.09 2ddbB1 GLY 60 H -0.07 0.18 -0.05 -0.55 8.43 7.95 2ddbB1 GLY 60 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 2ddbB1 GLY 60 HA3 -0.01 -0.01 0.43 -0.51 4.01 3.91 2ddbB1 LYS 61 H -0.03 0.13 0.24 -0.55 8.42 8.21 2ddbB1 LYS 61 HA -0.02 0.11 0.47 -0.75 4.32 4.12 2ddbB1 LYS 61 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 2ddbB1 LYS 61 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.81 2ddbB1 LYS 61 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.26 2ddbB1 LYS 61 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2ddbB1 LYS 61 HD2 -0.03 -0.04 0.19 -0.04 1.69 1.78 2ddbB1 LYS 61 HD3 -0.01 0.08 0.03 -0.04 1.68 1.74 2ddbB1 LYS 61 HE2 -0.01 0.05 0.05 -0.04 2.99 3.04 2ddbB1 LYS 61 HE3 -0.01 -0.07 0.10 -0.04 2.99 2.96 2ddbB1 LEU 62 H -0.07 0.41 -0.21 -0.55 8.37 7.96 2ddbB1 LEU 62 HA -0.06 0.11 0.58 -0.75 4.35 4.22 2ddbB1 LEU 62 HB2 -0.11 0.03 0.07 -0.04 1.64 1.59 2ddbB1 LEU 62 HB3 -0.09 0.05 -0.01 -0.04 1.64 1.54 2ddbB1 LEU 62 HG -0.04 -0.10 -0.03 -0.04 1.64 1.44 2ddbB1 LEU 62 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.72 2ddbB1 LEU 62 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.83 2ddbB1 ARG 63 H -0.08 0.14 0.23 -0.55 8.46 8.20 2ddbB1 ARG 63 HA -0.10 0.16 0.81 -0.75 4.34 4.46 2ddbB1 ARG 63 HB2 -0.08 0.01 0.11 -0.04 1.90 1.90 2ddbB1 ARG 63 HB3 -0.10 -0.07 0.12 -0.04 1.80 1.71 2ddbB1 ARG 63 HG2 -0.10 0.09 0.06 -0.04 1.67 1.67 2ddbB1 ARG 63 HG3 -0.10 -0.06 -0.00 -0.04 1.67 1.47 2ddbB1 ARG 63 HD2 -0.13 -0.10 -0.15 -0.04 3.22 2.79 2ddbB1 ARG 63 HD3 -0.13 0.20 -0.25 -0.04 3.22 3.00 2ddbB1 CYS 64 H -0.12 0.57 0.32 -0.55 8.50 8.71 2ddbB1 CYS 64 HA -0.12 0.17 1.11 -0.75 4.58 4.98 2ddbB1 CYS 64 HB2 -0.12 0.10 0.02 -0.04 2.97 2.92 2ddbB1 CYS 64 HB3 -0.12 -0.05 -0.16 -0.04 2.97 2.61 2ddbB1 GLY 65 H -0.10 0.57 0.32 -0.55 8.43 8.67 2ddbB1 GLY 65 HA2 -0.18 0.17 0.78 -0.51 4.01 4.26 2ddbB1 GLY 65 HA3 -0.19 -0.08 0.45 -0.51 4.01 3.68 2ddbB1 GLU 66 H -0.14 0.23 0.18 -0.55 8.60 8.32 2ddbB1 GLU 66 HA 0.13 0.33 1.04 -0.75 4.29 5.03 2ddbB1 GLU 66 HB2 -0.04 0.08 -0.39 -0.04 2.09 1.70 2ddbB1 GLU 66 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.91 2ddbB1 GLU 66 HG2 0.21 -0.01 -0.24 -0.04 2.34 2.26 2ddbB1 GLU 66 HG3 0.11 0.07 -0.03 -0.04 2.34 2.45 2ddbB1 ASN 67 H 0.10 0.61 0.34 -0.55 8.53 9.03 2ddbB1 ASN 67 HA 0.00 0.13 0.79 -0.75 4.76 4.93 2ddbB1 ASN 67 HB2 -1.02 -0.04 0.09 -0.04 2.88 1.87 2ddbB1 ASN 67 HB3 -2.57 0.03 -0.04 -0.04 2.79 0.17 2ddbB1 ASN 67 HD21 -0.35 0.15 0.01 -0.04 7.03 6.80 2ddbB1 ASN 67 HD22 -0.53 -0.03 -0.07 -0.04 7.74 7.07 2ddbB1 ILE 68 H 0.08 0.19 0.14 -0.55 8.25 8.12 2ddbB1 ILE 68 HA 0.56 0.36 1.10 -0.75 4.18 5.44 2ddbB1 ILE 68 HB 0.37 0.02 -0.03 -0.04 1.89 2.21 2ddbB1 ILE 68 HG12 -0.19 -0.05 -0.05 -0.04 1.49 1.15 2ddbB1 ILE 68 HG13 0.17 -0.01 -0.05 -0.04 1.21 1.27 2ddbB1 ILE 68 HG23 0.19 0.03 -0.21 -0.04 0.93 0.90 2ddbB1 ILE 68 HD13 -0.71 0.01 -0.32 -0.04 0.88 -0.18 2ddbB1 PHE 69 H 0.71 0.62 0.37 -0.55 8.34 9.49 2ddbB1 PHE 69 HA 0.31 0.12 0.69 -0.75 4.62 4.98 2ddbB1 PHE 69 HB2 -0.02 0.06 -0.14 -0.04 3.15 3.01 2ddbB1 PHE 69 HB3 0.03 -0.07 0.00 -0.04 3.06 2.99 2ddbB1 PHE 69 HD2 -0.20 -0.01 -0.13 -0.04 7.28 6.90 2ddbB1 PHE 69 HE2 -0.23 -0.00 -0.11 -0.04 7.38 6.99 2ddbB1 PHE 69 HZ -0.56 -0.01 -0.10 -0.04 7.32 6.61 2ddbB1 MET 70 H -0.85 0.26 0.17 -0.55 8.47 7.51 2ddbB1 MET 70 HA -0.10 0.42 0.97 -0.75 4.52 5.05 2ddbB1 MET 70 HB2 -0.42 -0.03 -0.09 -0.04 2.15 1.57 2ddbB1 MET 70 HB3 -0.93 -0.03 0.05 -0.04 2.03 1.08 2ddbB1 MET 70 HG2 -0.24 -0.01 -0.21 -0.04 2.63 2.13 2ddbB1 MET 70 HG3 -0.12 0.07 -0.05 -0.04 2.56 2.41 2ddbB1 MET 70 HE3 -0.31 -0.00 -0.05 -0.04 2.10 1.69 2ddbB1 SER 71 H 0.02 0.51 0.32 -0.55 8.46 8.75 2ddbB1 SER 71 HA -0.14 0.13 0.73 -0.75 4.49 4.46 2ddbB1 SER 71 HB2 0.36 -0.10 0.11 -0.04 3.95 4.28 2ddbB1 SER 71 HB3 0.02 0.04 -0.07 -0.04 3.93 3.87 2ddbB1 SER 72 H 0.06 0.14 0.13 -0.55 8.46 8.25 2ddbB1 SER 72 HA 0.10 0.18 0.32 -0.75 4.49 4.32 2ddbB1 SER 72 HB2 0.03 0.00 0.14 -0.04 3.95 4.09 2ddbB1 SER 72 HB3 0.01 0.05 0.08 -0.04 3.93 4.02 2ddbB1 GLN 73 H 0.09 0.04 -0.09 -0.55 8.47 7.97 2ddbB1 GLN 73 HA -0.10 0.26 0.68 -0.75 4.36 4.44 2ddbB1 GLN 73 HB2 -0.33 -0.05 -0.02 -0.04 2.15 1.71 2ddbB1 GLN 73 HB3 -0.32 0.08 0.05 -0.04 2.02 1.79 2ddbB1 GLN 73 HG2 -0.02 -0.13 -0.23 -0.04 2.40 1.97 2ddbB1 GLN 73 HG3 -0.09 -0.01 -0.03 -0.04 2.39 2.22 2ddbB1 GLN 73 HE21 -0.06 -0.02 0.04 -0.04 6.97 6.89 2ddbB1 GLN 73 HE22 -0.13 -0.01 0.03 -0.04 7.69 7.53 2ddbB1 PRO 74 HA -0.48 0.04 0.41 -0.51 4.44 3.90 2ddbB1 PRO 74 HB2 -0.37 0.02 -0.11 -0.04 2.28 1.78 2ddbB1 PRO 74 HB3 -0.99 0.02 0.01 -0.04 2.02 1.02 2ddbB1 PRO 74 HG2 -0.38 0.02 0.01 -0.04 2.03 1.64 2ddbB1 PRO 74 HG3 -0.39 0.04 0.02 -0.04 2.03 1.66 2ddbB1 PRO 74 HD2 -0.38 0.09 0.18 -0.04 3.68 3.53 2ddbB1 PRO 74 HD3 -0.73 0.20 0.09 -0.04 3.65 3.17 2ddbB1 PHE 75 H 0.06 0.16 0.09 -0.55 8.34 8.10 2ddbB1 PHE 75 HA -0.19 0.24 0.82 -0.75 4.62 4.73 2ddbB1 PHE 75 HB2 -0.51 -0.04 -0.07 -0.04 3.15 2.48 2ddbB1 PHE 75 HB3 -0.41 0.02 -0.08 -0.04 3.06 2.54 2ddbB1 PHE 75 HD2 -0.05 -0.02 -0.09 -0.04 7.28 7.08 2ddbB1 PHE 75 HE2 -0.02 -0.06 -0.05 -0.04 7.38 7.21 2ddbB1 PHE 75 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.18 2ddbB1 PRO 76 HA -0.03 0.12 0.59 -0.51 4.44 4.60 2ddbB1 PRO 76 HB2 0.03 -0.12 0.02 -0.04 2.28 2.17 2ddbB1 PRO 76 HB3 0.01 0.13 0.11 -0.04 2.02 2.23 2ddbB1 PRO 76 HG2 0.00 -0.15 0.08 -0.04 2.03 1.92 2ddbB1 PRO 76 HG3 0.01 0.14 0.06 -0.04 2.03 2.19 2ddbB1 PRO 76 HD2 0.15 0.13 0.20 -0.04 3.68 4.12 2ddbB1 PRO 76 HD3 -0.06 0.21 0.09 -0.04 3.65 3.85 2ddbB1 TRP 77 H 0.19 0.19 0.13 -0.55 7.97 7.94 2ddbB1 TRP 77 HA -0.13 0.10 0.35 -0.75 4.62 4.19 2ddbB1 TRP 77 HB2 0.09 -0.01 0.09 -0.04 3.23 3.35 2ddbB1 TRP 77 HB3 0.11 0.05 -0.12 -0.04 3.23 3.23 2ddbB1 TRP 77 HD1 0.16 -0.01 0.04 -0.04 7.22 7.36 2ddbB1 TRP 77 HE1 0.01 0.00 -0.06 -0.04 10.20 10.10 2ddbB1 TRP 77 HE3 0.07 -0.06 -0.04 -0.04 7.59 7.52 2ddbB1 TRP 77 HZ2 0.27 -0.08 -0.48 -0.04 7.44 7.11 2ddbB1 TRP 77 HZ3 0.44 0.03 -0.22 -0.04 7.13 7.34 2ddbB1 TRP 77 HH2 0.45 0.07 -0.14 -0.04 7.19 7.53 2ddbB1 SER 78 H 0.14 0.08 -0.29 -0.55 8.46 7.84 2ddbB1 SER 78 HA 0.05 0.11 0.38 -0.75 4.49 4.28 2ddbB1 SER 78 HB2 0.03 -0.06 0.00 -0.04 3.95 3.89 2ddbB1 SER 78 HB3 -0.00 0.08 -0.11 -0.04 3.93 3.86 2ddbB1 GLY 79 H -0.09 0.18 -0.31 -0.55 8.43 7.67 2ddbB1 GLY 79 HA2 -0.17 0.09 0.43 -0.51 4.01 3.84 2ddbB1 GLY 79 HA3 -0.20 0.07 0.22 -0.51 4.01 3.59 2ddbB1 VAL 80 H -0.45 0.33 -0.26 -0.55 8.24 7.31 2ddbB1 VAL 80 HA -1.42 0.06 0.35 -0.75 4.13 2.37 2ddbB1 VAL 80 HB -0.59 0.07 0.05 -0.04 2.12 1.60 2ddbB1 VAL 80 HG13 -1.43 -0.01 -0.21 -0.04 0.97 -0.72 2ddbB1 VAL 80 HG23 -1.52 0.04 -0.17 -0.04 0.95 -0.74 2ddbB1 VAL 81 H -0.20 0.57 -0.10 -0.55 8.24 7.97 2ddbB1 VAL 81 HA 0.11 0.03 0.39 -0.75 4.13 3.91 2ddbB1 VAL 81 HB -0.03 0.06 0.04 -0.04 2.12 2.14 2ddbB1 VAL 81 HG13 -0.25 0.01 -0.19 -0.04 0.97 0.50 2ddbB1 VAL 81 HG23 0.31 0.03 -0.03 -0.04 0.95 1.22 2ddbB1 GLN 82 H -0.14 0.48 -0.24 -0.55 8.47 8.03 2ddbB1 GLN 82 HA 0.04 0.04 0.45 -0.75 4.36 4.13 2ddbB1 GLN 82 HB2 -0.08 0.09 0.11 -0.04 2.15 2.24 2ddbB1 GLN 82 HB3 -0.13 0.08 0.08 -0.04 2.02 2.00 2ddbB1 GLN 82 HG2 -0.04 -0.03 -0.04 -0.04 2.40 2.26 2ddbB1 GLN 82 HG3 0.01 -0.03 -0.11 -0.04 2.39 2.22 2ddbB1 GLN 82 HE21 0.03 0.05 -0.04 -0.04 6.97 6.97 2ddbB1 GLN 82 HE22 0.15 -0.04 -0.02 -0.04 7.69 7.74 2ddbB1 ALA 83 H -0.36 0.41 -0.39 -0.55 8.40 7.52 2ddbB1 ALA 83 HA -0.09 0.02 0.39 -0.75 4.34 3.90 2ddbB1 ALA 83 HB3 -0.49 0.03 0.08 -0.04 1.41 0.99 2ddbB1 TRP 84 H -0.19 0.44 -0.14 -0.55 7.97 7.54 2ddbB1 TRP 84 HA 0.12 -0.00 0.47 -0.75 4.62 4.45 2ddbB1 TRP 84 HB2 0.13 0.16 0.08 -0.04 3.23 3.56 2ddbB1 TRP 84 HB3 0.20 -0.05 -0.20 -0.04 3.23 3.14 2ddbB1 TRP 84 HD1 -0.17 -0.03 -0.03 -0.04 7.22 6.95 2ddbB1 TRP 84 HE1 0.02 0.45 -0.22 -0.04 10.20 10.41 2ddbB1 TRP 84 HE3 0.25 0.05 -0.06 -0.04 7.59 7.79 2ddbB1 TRP 84 HZ2 0.35 0.03 -0.55 -0.04 7.44 7.22 2ddbB1 TRP 84 HZ3 0.47 -0.03 -0.17 -0.04 7.13 7.37 2ddbB1 TRP 84 HH2 0.56 -0.06 -0.32 -0.04 7.19 7.34 2ddbB1 TYR 85 H 0.39 0.59 -0.15 -0.55 8.29 8.57 2ddbB1 TYR 85 HA 0.38 -0.00 0.41 -0.75 4.56 4.60 2ddbB1 TYR 85 HB2 0.16 0.04 0.06 -0.04 3.06 3.29 2ddbB1 TYR 85 HB3 0.11 0.09 0.11 -0.04 2.98 3.24 2ddbB1 TYR 85 HD2 0.15 0.01 -0.13 -0.04 7.15 7.13 2ddbB1 TYR 85 HE2 0.16 0.03 -0.09 -0.04 6.85 6.92 2ddbB1 ASP 86 H 0.20 0.50 -0.34 -0.55 8.40 8.21 2ddbB1 ASP 86 HA 0.07 0.02 0.29 -0.75 4.63 4.26 2ddbB1 ASP 86 HB2 0.07 0.12 0.14 -0.04 2.71 3.00 2ddbB1 ASP 86 HB3 0.05 -0.07 0.11 -0.04 2.70 2.75 2ddbB1 GLU 87 H 0.14 0.40 -0.55 -0.55 8.60 8.04 2ddbB1 GLU 87 HA 0.07 0.05 0.60 -0.75 4.29 4.25 2ddbB1 GLU 87 HB2 0.20 0.06 0.12 -0.04 2.09 2.43 2ddbB1 GLU 87 HB3 0.12 -0.02 0.19 -0.04 1.99 2.24 2ddbB1 GLU 87 HG2 0.18 0.04 0.14 -0.04 2.34 2.65 2ddbB1 GLU 87 HG3 0.24 0.12 0.10 -0.04 2.34 2.76 2ddbB1 ILE 88 H -0.30 0.58 -0.21 -0.55 8.25 7.77 2ddbB1 ILE 88 HA -0.67 -0.01 0.39 -0.75 4.18 3.14 2ddbB1 ILE 88 HB -1.18 0.16 0.15 -0.04 1.89 0.99 2ddbB1 ILE 88 HG12 -0.21 0.02 0.10 -0.04 1.49 1.36 2ddbB1 ILE 88 HG13 -1.14 -0.04 0.05 -0.04 1.21 0.03 2ddbB1 ILE 88 HG23 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2ddbB1 ILE 88 HD13 -0.08 0.01 0.01 -0.04 0.88 0.78 2ddbB1 LYS 89 H -0.06 0.46 -0.37 -0.55 8.42 7.88 2ddbB1 LYS 89 HA -0.01 0.05 0.46 -0.75 4.32 4.06 2ddbB1 LYS 89 HB2 0.01 0.08 0.12 -0.04 1.87 2.04 2ddbB1 LYS 89 HB3 0.01 -0.05 0.09 -0.04 1.79 1.81 2ddbB1 LYS 89 HG2 0.02 -0.05 0.07 -0.04 1.46 1.46 2ddbB1 LYS 89 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 2ddbB1 LYS 89 HD2 0.03 0.17 0.11 -0.04 1.69 1.96 2ddbB1 LYS 89 HD3 0.02 -0.06 0.05 -0.04 1.68 1.65 2ddbB1 LYS 89 HE2 0.03 -0.04 0.03 -0.04 2.99 2.96 2ddbB1 LYS 89 HE3 0.04 -0.00 0.04 -0.04 2.99 3.02 2ddbB1 ASN 90 H 0.01 0.48 -0.40 -0.55 8.53 8.07 2ddbB1 ASN 90 HA 0.02 0.28 0.90 -0.75 4.76 5.21 2ddbB1 ASN 90 HB2 0.06 0.09 0.05 -0.04 2.88 3.03 2ddbB1 ASN 90 HB3 0.05 -0.10 0.08 -0.04 2.79 2.78 2ddbB1 ASN 90 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 2ddbB1 ASN 90 HD22 0.06 0.01 0.03 -0.04 7.74 7.79 2ddbB1 PHE 91 H 0.07 0.56 -0.18 -0.55 8.34 8.23 2ddbB1 PHE 91 HA -0.02 0.20 0.90 -0.75 4.62 4.95 2ddbB1 PHE 91 HB2 -0.10 -0.05 -0.15 -0.04 3.15 2.81 2ddbB1 PHE 91 HB3 -0.28 0.08 0.13 -0.04 3.06 2.95 2ddbB1 PHE 91 HD2 0.03 -0.02 -0.19 -0.04 7.28 7.06 2ddbB1 PHE 91 HE2 0.18 0.02 -0.03 -0.04 7.38 7.51 2ddbB1 PHE 91 HZ -0.01 0.09 -0.10 -0.04 7.32 7.26 2ddbB1 VAL 92 H -0.63 0.67 0.25 -0.55 8.24 7.97 2ddbB1 VAL 92 HA -0.22 0.19 0.86 -0.75 4.13 4.20 2ddbB1 VAL 92 HB -0.21 -0.05 0.06 -0.04 2.12 1.88 2ddbB1 VAL 92 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.75 2ddbB1 VAL 92 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.68 2ddbB1 TYR 93 H -0.01 0.20 0.12 -0.55 8.29 8.06 2ddbB1 TYR 93 HA -0.17 0.13 0.50 -0.75 4.56 4.27 2ddbB1 TYR 93 HB2 0.17 0.08 0.18 -0.04 3.06 3.46 2ddbB1 TYR 93 HB3 0.00 -0.03 0.19 -0.04 2.98 3.10 2ddbB1 TYR 93 HD2 -0.04 -0.01 -0.10 -0.04 7.15 6.96 2ddbB1 TYR 93 HE2 -0.56 -0.04 -0.03 -0.04 6.85 6.18 2ddbB1 GLY 94 H -0.61 0.76 0.34 -0.55 8.43 8.37 2ddbB1 GLY 94 HA2 -0.35 -0.06 0.26 -0.51 4.01 3.36 2ddbB1 GLY 94 HA3 -0.16 0.12 0.63 -0.51 4.01 4.08 2ddbB1 ILE 95 H -0.31 0.55 -0.18 -0.55 8.25 7.77 2ddbB1 ILE 95 HA -0.11 0.12 0.85 -0.75 4.18 4.29 2ddbB1 ILE 95 HB -0.21 0.08 0.05 -0.04 1.89 1.77 2ddbB1 ILE 95 HG12 -0.11 0.05 -0.24 -0.04 1.49 1.15 2ddbB1 ILE 95 HG13 -0.08 -0.03 -0.08 -0.04 1.21 0.98 2ddbB1 ILE 95 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.58 2ddbB1 ILE 95 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 2ddbB1 GLY 96 H -0.47 0.63 0.31 -0.55 8.43 8.34 2ddbB1 GLY 96 HA2 -0.02 0.04 0.31 -0.51 4.01 3.82 2ddbB1 GLY 96 HA3 -0.01 0.08 0.82 -0.51 4.01 4.39 2ddbB1 ALA 97 H 0.05 0.08 0.11 -0.55 8.40 8.09 2ddbB1 ALA 97 HA 0.08 0.24 0.47 -0.75 4.34 4.37 2ddbB1 ALA 97 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 2ddbB1 LYS 98 H 0.01 0.81 0.14 -0.55 8.42 8.83 2ddbB1 LYS 98 HA -0.01 -0.09 0.41 -0.75 4.32 3.87 2ddbB1 LYS 98 HB2 -0.07 0.03 -0.31 -0.04 1.87 1.48 2ddbB1 LYS 98 HB3 -0.04 0.03 -0.03 -0.04 1.79 1.71 2ddbB1 LYS 98 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.30 2ddbB1 LYS 98 HG3 -0.04 -0.00 -0.02 -0.04 1.46 1.35 2ddbB1 LYS 98 HD2 -0.05 -0.00 -0.08 -0.04 1.69 1.52 2ddbB1 LYS 98 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 2ddbB1 LYS 98 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.87 2ddbB1 LYS 98 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2ddbB1 PRO 99 HA -0.00 0.12 0.32 -0.51 4.44 4.38 2ddbB1 PRO 99 HB2 0.01 -0.09 -0.02 -0.04 2.28 2.14 2ddbB1 PRO 99 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2ddbB1 PRO 99 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2ddbB1 PRO 99 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2ddbB1 PRO 99 HD2 0.02 0.05 0.24 -0.04 3.68 3.94 2ddbB1 PRO 99 HD3 0.01 0.21 0.42 -0.04 3.65 4.25 2ddbB1 PRO 100 HA 0.01 0.28 0.14 -0.51 4.44 4.35 2ddbB1 PRO 100 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 2ddbB1 PRO 100 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 2ddbB1 PRO 100 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2ddbB1 PRO 100 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2ddbB1 PRO 100 HD2 0.00 0.06 0.14 -0.04 3.68 3.84 2ddbB1 PRO 100 HD3 -0.00 0.10 0.21 -0.04 3.65 3.92 2ddbB1 GLY 101 H 0.01 0.04 -0.30 -0.55 8.43 7.63 2ddbB1 GLY 101 HA2 0.02 0.11 0.55 -0.51 4.01 4.18 2ddbB1 GLY 101 HA3 0.02 -0.04 0.25 -0.51 4.01 3.73 2ddbB1 SER 102 H 0.03 0.40 -0.34 -0.55 8.46 8.00 2ddbB1 SER 102 HA 0.05 -0.02 0.48 -0.75 4.49 4.24 2ddbB1 SER 102 HB2 0.05 0.02 -0.04 -0.04 3.95 3.94 2ddbB1 SER 102 HB3 0.06 0.02 -0.07 -0.04 3.93 3.91 2ddbB1 VAL 103 H 0.07 0.13 0.18 -0.55 8.24 8.07 2ddbB1 VAL 103 HA 0.04 0.10 0.82 -0.75 4.13 4.34 2ddbB1 VAL 103 HB 0.10 0.03 0.21 -0.04 2.12 2.42 2ddbB1 VAL 103 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.87 2ddbB1 VAL 103 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 2ddbB1 ILE 104 H 0.06 0.15 0.18 -0.55 8.25 8.08 2ddbB1 ILE 104 HA 0.13 0.26 0.86 -0.75 4.18 4.67 2ddbB1 ILE 104 HB 0.24 -0.02 -0.01 -0.04 1.89 2.06 2ddbB1 ILE 104 HG12 0.16 0.11 -0.06 -0.04 1.49 1.65 2ddbB1 ILE 104 HG13 0.11 -0.08 -0.00 -0.04 1.21 1.19 2ddbB1 ILE 104 HG23 0.20 0.07 -0.35 -0.04 0.93 0.80 2ddbB1 ILE 104 HD13 0.33 -0.01 -0.14 -0.04 0.88 1.02 2ddbB1 GLY 105 H -0.03 0.08 0.10 -0.55 8.43 8.03 2ddbB1 GLY 105 HA2 -0.07 0.08 0.31 -0.51 4.01 3.81 2ddbB1 GLY 105 HA3 -0.16 0.10 0.31 -0.51 4.01 3.75 2ddbB1 HIS 106 H -0.09 0.10 -0.23 -0.55 8.41 7.64 2ddbB1 HIS 106 HA -0.20 0.14 0.73 -0.75 4.63 4.54 2ddbB1 HIS 106 HB2 0.21 0.09 0.10 -0.04 3.26 3.62 2ddbB1 HIS 106 HB3 -0.12 -0.01 0.04 -0.04 3.20 3.06 2ddbB1 HIS 106 HD2 -0.28 0.00 0.16 -0.04 6.97 6.80 2ddbB1 HIS 106 HE1 0.20 0.02 0.03 -0.04 7.75 7.96 2ddbB1 TYR 107 H 0.25 0.10 -0.12 -0.55 8.29 7.96 2ddbB1 TYR 107 HA 0.08 0.04 0.33 -0.75 4.56 4.26 2ddbB1 TYR 107 HB2 -0.07 0.07 0.11 -0.04 3.06 3.13 2ddbB1 TYR 107 HB3 -0.08 0.07 0.08 -0.04 2.98 3.00 2ddbB1 TYR 107 HD2 -0.59 0.00 -0.01 -0.04 7.15 6.51 2ddbB1 TYR 107 HE2 -1.16 0.01 -0.08 -0.04 6.85 5.58 2ddbB1 THR 108 H -0.04 0.45 -0.10 -0.55 8.28 8.04 2ddbB1 THR 108 HA -0.47 0.10 0.28 -0.75 4.39 3.55 2ddbB1 THR 108 HB 0.22 -0.03 -0.00 -0.04 4.32 4.47 2ddbB1 THR 108 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 2ddbB1 GLN 109 H -0.16 0.28 -0.43 -0.55 8.47 7.62 2ddbB1 GLN 109 HA -0.18 -0.03 0.59 -0.75 4.36 3.98 2ddbB1 GLN 109 HB2 -0.37 0.02 0.09 -0.04 2.15 1.84 2ddbB1 GLN 109 HB3 -0.41 0.10 0.09 -0.04 2.02 1.76 2ddbB1 GLN 109 HG2 -0.72 -0.06 -0.17 -0.04 2.40 1.40 2ddbB1 GLN 109 HG3 -1.79 0.06 -0.27 -0.04 2.39 0.35 2ddbB1 GLN 109 HE21 -0.21 0.04 0.03 -0.04 6.97 6.80 2ddbB1 GLN 109 HE22 -0.36 0.13 0.11 -0.04 7.69 7.53 2ddbB1 VAL 110 H -0.09 0.46 -0.19 -0.55 8.24 7.88 2ddbB1 VAL 110 HA 0.27 -0.03 0.37 -0.75 4.13 3.99 2ddbB1 VAL 110 HB 0.18 0.14 0.10 -0.04 2.12 2.49 2ddbB1 VAL 110 HG13 0.31 -0.02 -0.14 -0.04 0.97 1.09 2ddbB1 VAL 110 HG23 0.39 0.02 -0.04 -0.04 0.95 1.28 2ddbB1 VAL 111 H -0.12 0.35 -0.34 -0.55 8.24 7.57 2ddbB1 VAL 111 HA 0.11 0.22 0.68 -0.75 4.13 4.38 2ddbB1 VAL 111 HB 0.09 -0.03 0.05 -0.04 2.12 2.20 2ddbB1 VAL 111 HG13 0.19 -0.01 -0.17 -0.04 0.97 0.94 2ddbB1 VAL 111 HG23 -0.43 0.04 -0.12 -0.04 0.95 0.40 2ddbB1 TRP 112 H 0.20 0.29 -0.50 -0.55 7.97 7.42 2ddbB1 TRP 112 HA 0.07 0.09 0.43 -0.75 4.62 4.46 2ddbB1 TRP 112 HB2 -0.13 0.04 0.25 -0.04 3.23 3.36 2ddbB1 TRP 112 HB3 -0.09 -0.02 0.14 -0.04 3.23 3.21 2ddbB1 TRP 112 HD1 -0.21 -0.12 -0.14 -0.04 7.22 6.71 2ddbB1 TRP 112 HE1 -0.11 0.13 -0.02 -0.04 10.20 10.16 2ddbB1 TRP 112 HE3 -0.05 0.27 -0.02 -0.04 7.59 7.74 2ddbB1 TRP 112 HZ2 0.12 0.34 -0.28 -0.04 7.44 7.58 2ddbB1 TRP 112 HZ3 -0.01 0.00 -0.16 -0.04 7.13 6.93 2ddbB1 TRP 112 HH2 0.03 -0.04 -0.76 -0.04 7.19 6.38 2ddbB1 TYR 113 H -0.35 0.61 0.42 -0.55 8.29 8.42 2ddbB1 TYR 113 HA -0.05 0.04 0.27 -0.75 4.56 4.06 2ddbB1 TYR 113 HB2 -0.07 0.10 0.03 -0.04 3.06 3.08 2ddbB1 TYR 113 HB3 -0.17 -0.03 0.32 -0.04 2.98 3.07 2ddbB1 TYR 113 HD2 -0.60 0.19 0.02 -0.04 7.15 6.72 2ddbB1 TYR 113 HE2 -0.14 0.03 -0.04 -0.04 6.85 6.66 2ddbB1 LYS 114 H -0.86 0.01 -0.29 -0.55 8.42 6.72 2ddbB1 LYS 114 HA -0.26 0.10 0.36 -0.75 4.32 3.76 2ddbB1 LYS 114 HB2 -1.48 -0.03 0.00 -0.04 1.87 0.32 2ddbB1 LYS 114 HB3 -0.18 0.04 -0.03 -0.04 1.79 1.58 2ddbB1 LYS 114 HG2 -0.02 -0.06 0.00 -0.04 1.46 1.34 2ddbB1 LYS 114 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 2ddbB1 LYS 114 HD2 -0.02 0.05 0.11 -0.04 1.69 1.80 2ddbB1 LYS 114 HD3 -0.02 -0.13 -0.09 -0.04 1.68 1.41 2ddbB1 LYS 114 HE2 0.11 0.00 0.14 -0.04 2.99 3.20 2ddbB1 LYS 114 HE3 0.06 0.11 0.23 -0.04 2.99 3.35 2ddbB1 SER 115 H 0.24 0.14 -0.28 -0.55 8.46 8.01 2ddbB1 SER 115 HA 0.03 0.07 0.21 -0.75 4.49 4.05 2ddbB1 SER 115 HB2 0.20 0.17 0.09 -0.04 3.95 4.36 2ddbB1 SER 115 HB3 0.15 -0.15 -0.11 -0.04 3.93 3.79 2ddbB1 HIS 116 H -0.18 0.29 0.37 -0.55 8.41 8.35 2ddbB1 HIS 116 HA 0.01 0.24 0.69 -0.75 4.63 4.82 2ddbB1 HIS 116 HB2 -0.00 0.13 0.17 -0.04 3.26 3.51 2ddbB1 HIS 116 HB3 -0.00 0.02 -0.10 -0.04 3.20 3.07 2ddbB1 HIS 116 HD2 -0.02 0.31 0.24 -0.04 6.97 7.46 2ddbB1 HIS 116 HE1 -0.02 -0.10 -0.04 -0.04 7.75 7.54 2ddbB1 LEU 117 H -0.30 0.45 0.19 -0.55 8.37 8.17 2ddbB1 LEU 117 HA -0.16 0.28 1.06 -0.75 4.35 4.78 2ddbB1 LEU 117 HB2 -0.30 -0.04 0.16 -0.04 1.64 1.43 2ddbB1 LEU 117 HB3 -0.23 -0.13 -0.02 -0.04 1.64 1.22 2ddbB1 LEU 117 HG -0.76 0.05 -0.14 -0.04 1.64 0.76 2ddbB1 LEU 117 HD13 -0.19 -0.04 -0.07 -0.04 0.93 0.59 2ddbB1 LEU 117 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 2ddbB1 ILE 118 H -0.28 0.61 0.34 -0.55 8.25 8.37 2ddbB1 ILE 118 HA -0.50 0.40 1.12 -0.75 4.18 4.44 2ddbB1 ILE 118 HB -0.46 0.10 -0.24 -0.04 1.89 1.25 2ddbB1 ILE 118 HG12 -0.56 -0.16 -0.27 -0.04 1.49 0.46 2ddbB1 ILE 118 HG13 -0.90 0.18 -0.04 -0.04 1.21 0.41 2ddbB1 ILE 118 HG23 -0.24 0.00 -0.18 -0.04 0.93 0.47 2ddbB1 ILE 118 HD13 -0.84 0.00 -0.18 -0.04 0.88 -0.18 2ddbB1 GLY 119 H -0.56 0.71 0.30 -0.55 8.43 8.34 2ddbB1 GLY 119 HA2 -1.93 0.04 0.65 -0.51 4.01 2.27 2ddbB1 GLY 119 HA3 -0.74 -0.05 0.24 -0.51 4.01 2.95 2ddbB1 CYS 120 H -0.58 0.17 0.21 -0.55 8.50 7.76 2ddbB1 CYS 120 HA 0.05 0.32 1.14 -0.75 4.58 5.34 2ddbB1 CYS 120 HB2 -0.17 -0.10 -0.06 -0.04 2.97 2.60 2ddbB1 CYS 120 HB3 -0.03 0.13 0.07 -0.04 2.97 3.10 2ddbB1 ALA 121 H 0.42 0.69 0.39 -0.55 8.40 9.36 2ddbB1 ALA 121 HA 0.39 0.03 0.55 -0.75 4.34 4.55 2ddbB1 ALA 121 HB3 0.23 0.06 -0.08 -0.04 1.41 1.58 2ddbB1 SER 122 H 0.26 0.18 0.21 -0.55 8.46 8.56 2ddbB1 SER 122 HA 0.04 0.37 1.07 -0.75 4.49 5.22 2ddbB1 SER 122 HB2 -0.65 0.06 0.06 -0.04 3.95 3.39 2ddbB1 SER 122 HB3 -0.07 -0.06 -0.01 -0.04 3.93 3.75 2ddbB1 ALA 123 H -0.18 0.69 0.35 -0.55 8.40 8.71 2ddbB1 ALA 123 HA -0.05 0.12 0.80 -0.75 4.34 4.45 2ddbB1 ALA 123 HB3 -0.06 0.01 -0.14 -0.04 1.41 1.17 2ddbB1 LYS 124 H -0.07 0.18 0.08 -0.55 8.42 8.06 2ddbB1 LYS 124 HA -0.36 0.13 0.96 -0.75 4.32 4.30 2ddbB1 LYS 124 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 2ddbB1 LYS 124 HB3 -0.07 -0.01 0.17 -0.04 1.79 1.84 2ddbB1 LYS 124 HG2 -0.26 -0.02 -0.32 -0.04 1.46 0.82 2ddbB1 LYS 124 HG3 -0.65 0.11 -0.05 -0.04 1.46 0.82 2ddbB1 LYS 124 HD2 0.13 -0.02 -0.05 -0.04 1.69 1.70 2ddbB1 LYS 124 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.55 2ddbB1 LYS 124 HE2 -0.07 -0.04 -0.22 -0.04 2.99 2.61 2ddbB1 LYS 124 HE3 -0.07 0.05 -0.29 -0.04 2.99 2.64 2ddbB1 CYS 125 H -0.30 0.52 0.30 -0.55 8.50 8.48 2ddbB1 CYS 125 HA -0.13 0.10 0.57 -0.75 4.58 4.36 2ddbB1 CYS 125 HB2 -0.17 0.04 0.12 -0.04 2.97 2.92 2ddbB1 CYS 125 HB3 -0.12 0.00 0.03 -0.04 2.97 2.84 2ddbB1 SER 126 H -0.34 0.42 0.23 -0.55 8.46 8.23 2ddbB1 SER 126 HA -0.15 0.16 0.18 -0.75 4.49 3.92 2ddbB1 SER 126 HB2 -0.09 -0.06 0.21 -0.04 3.95 3.96 2ddbB1 SER 126 HB3 -0.11 0.22 0.06 -0.04 3.93 4.06 2ddbB1 SER 127 H -0.10 0.18 0.12 -0.55 8.46 8.12 2ddbB1 SER 127 HA -0.04 0.12 0.54 -0.75 4.49 4.36 2ddbB1 SER 127 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 2ddbB1 SER 127 HB3 -0.02 0.00 0.12 -0.04 3.93 4.00 2ddbB1 SER 128 H -0.11 -0.03 -0.40 -0.55 8.46 7.37 2ddbB1 SER 128 HA 0.05 0.54 0.98 -0.75 4.49 5.30 2ddbB1 SER 128 HB2 -0.01 -0.00 0.20 -0.04 3.95 4.10 2ddbB1 SER 128 HB3 -0.01 -0.01 -0.06 -0.04 3.93 3.81 2ddbB1 LYS 129 H -0.35 0.33 -0.28 -0.55 8.42 7.57 2ddbB1 LYS 129 HA -0.06 0.19 0.55 -0.75 4.32 4.25 2ddbB1 LYS 129 HB2 -0.09 0.13 -0.18 -0.04 1.87 1.69 2ddbB1 LYS 129 HB3 -0.16 -0.14 -0.01 -0.04 1.79 1.44 2ddbB1 LYS 129 HG2 -0.11 -0.05 -0.24 -0.04 1.46 1.01 2ddbB1 LYS 129 HG3 -0.09 0.03 -0.07 -0.04 1.46 1.29 2ddbB1 LYS 129 HD2 -0.06 0.00 -0.05 -0.04 1.69 1.54 2ddbB1 LYS 129 HD3 -0.09 -0.02 -0.07 -0.04 1.68 1.46 2ddbB1 LYS 129 HE2 -0.06 0.00 -0.09 -0.04 2.99 2.79 2ddbB1 LYS 129 HE3 -0.03 -0.07 -0.12 -0.04 2.99 2.73 2ddbB1 TYR 130 H 0.13 0.66 0.24 -0.55 8.29 8.76 2ddbB1 TYR 130 HA -0.14 0.22 1.11 -0.75 4.56 5.00 2ddbB1 TYR 130 HB2 0.12 0.02 -0.01 -0.04 3.06 3.15 2ddbB1 TYR 130 HB3 -0.21 -0.03 -0.06 -0.04 2.98 2.65 2ddbB1 TYR 130 HD2 -0.07 0.04 -0.33 -0.04 7.15 6.76 2ddbB1 TYR 130 HE2 -0.05 0.16 -0.17 -0.04 6.85 6.74 2ddbB1 LEU 131 H -0.16 0.64 0.38 -0.55 8.37 8.68 2ddbB1 LEU 131 HA 0.10 0.28 1.07 -0.75 4.35 5.04 2ddbB1 LEU 131 HB2 -0.05 -0.00 0.07 -0.04 1.64 1.61 2ddbB1 LEU 131 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 2ddbB1 LEU 131 HG 0.08 -0.05 -0.18 -0.04 1.64 1.45 2ddbB1 LEU 131 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.63 2ddbB1 LEU 131 HD23 0.35 0.04 -0.05 -0.04 0.89 1.19 2ddbB1 TYR 132 H 0.43 0.74 0.42 -0.55 8.29 9.34 2ddbB1 TYR 132 HA 0.26 0.20 1.07 -0.75 4.56 5.34 2ddbB1 TYR 132 HB2 0.22 -0.03 0.08 -0.04 3.06 3.28 2ddbB1 TYR 132 HB3 -0.13 -0.02 -0.04 -0.04 2.98 2.75 2ddbB1 TYR 132 HD2 -0.81 0.07 -0.18 -0.04 7.15 6.19 2ddbB1 TYR 132 HE2 -0.28 0.04 -0.12 -0.04 6.85 6.44 2ddbB1 VAL 133 H 0.68 0.66 0.35 -0.55 8.24 9.38 2ddbB1 VAL 133 HA 0.54 0.33 1.14 -0.75 4.13 5.39 2ddbB1 VAL 133 HB 0.37 -0.07 0.16 -0.04 2.12 2.54 2ddbB1 VAL 133 HG13 0.32 0.01 -0.10 -0.04 0.97 1.15 2ddbB1 VAL 133 HG23 0.43 -0.00 -0.18 -0.04 0.95 1.15 2ddbB1 CYS 134 H 0.36 0.59 0.31 -0.55 8.50 9.22 2ddbB1 CYS 134 HA 0.06 0.15 0.95 -0.75 4.58 5.00 2ddbB1 CYS 134 HB2 0.21 -0.02 0.06 -0.04 2.97 3.18 2ddbB1 CYS 134 HB3 -0.33 0.07 -0.10 -0.04 2.97 2.56 2ddbB1 GLN 135 H -0.24 0.76 0.34 -0.55 8.47 8.78 2ddbB1 GLN 135 HA 0.01 0.30 1.08 -0.75 4.36 5.00 2ddbB1 GLN 135 HB2 -0.14 -0.03 0.10 -0.04 2.15 2.05 2ddbB1 GLN 135 HB3 -0.10 0.05 0.03 -0.04 2.02 1.95 2ddbB1 GLN 135 HG2 -0.01 0.10 -0.05 -0.04 2.40 2.40 2ddbB1 GLN 135 HG3 0.04 -0.13 -0.36 -0.04 2.39 1.90 2ddbB1 GLN 135 HE21 0.03 0.06 -0.34 -0.04 6.97 6.68 2ddbB1 GLN 135 HE22 0.02 -0.03 -0.16 -0.04 7.69 7.48 2ddbB1 TYR 136 H 0.05 0.52 0.12 -0.55 8.29 8.43 2ddbB1 TYR 136 HA -0.19 0.30 0.85 -0.75 4.56 4.77 2ddbB1 TYR 136 HB2 -0.16 -0.22 -0.00 -0.04 3.06 2.64 2ddbB1 TYR 136 HB3 -0.13 0.16 -0.12 -0.04 2.98 2.85 2ddbB1 TYR 136 HD2 -0.12 0.09 -0.29 -0.04 7.15 6.78 2ddbB1 TYR 136 HE2 -0.14 0.00 -0.16 -0.04 6.85 6.51 2ddbB1 CYS 137 H -0.16 0.77 0.31 -0.55 8.50 8.87 2ddbB1 CYS 137 HA -0.12 0.08 0.87 -0.75 4.58 4.66 2ddbB1 CYS 137 HB2 -0.22 -0.03 -0.02 -0.04 2.97 2.66 2ddbB1 CYS 137 HB3 -0.16 0.02 -0.09 -0.04 2.97 2.70 2ddbB1 PRO 138 HA -0.10 0.15 0.47 -0.51 4.44 4.46 2ddbB1 PRO 138 HB2 -0.02 0.11 -0.05 -0.04 2.28 2.28 2ddbB1 PRO 138 HB3 -0.03 -0.03 0.14 -0.04 2.02 2.06 2ddbB1 PRO 138 HG2 0.03 0.03 -0.14 -0.04 2.03 1.91 2ddbB1 PRO 138 HG3 0.05 0.04 0.10 -0.04 2.03 2.17 2ddbB1 PRO 138 HD2 -0.09 0.22 0.76 -0.04 3.68 4.53 2ddbB1 PRO 138 HD3 -0.08 0.04 0.10 -0.04 3.65 3.67 2ddbB1 ALA 139 H -0.12 0.30 0.22 -0.55 8.40 8.25 2ddbB1 ALA 139 HA -0.19 -0.06 0.48 -0.75 4.34 3.81 2ddbB1 ALA 139 HB3 -0.20 -0.01 -0.15 -0.04 1.41 1.01 2ddbB1 GLY 140 H -0.44 0.00 0.17 -0.55 8.43 7.61 2ddbB1 GLY 140 HA2 -2.18 0.20 0.69 -0.51 4.01 2.21 2ddbB1 GLY 140 HA3 -1.11 0.06 0.35 -0.51 4.01 2.80 2ddbB1 ASN 141 H -3.37 0.21 0.03 -0.55 8.53 4.85 2ddbB1 ASN 141 HA -0.71 -0.01 0.18 -0.75 4.76 3.47 2ddbB1 ASN 141 HB2 -0.43 0.18 -0.04 -0.04 2.88 2.56 2ddbB1 ASN 141 HB3 -0.27 -0.06 0.15 -0.04 2.79 2.57 2ddbB1 ASN 141 HD21 -0.25 0.29 0.08 -0.04 7.03 7.11 2ddbB1 ASN 141 HD22 -0.28 -0.00 -0.03 -0.04 7.74 7.39 2ddbB1 ILE 142 H -0.92 0.21 -0.47 -0.55 8.25 6.52 2ddbB1 ILE 142 HA -0.11 0.05 0.64 -0.75 4.18 4.01 2ddbB1 ILE 142 HB -0.35 0.23 -0.45 -0.04 1.89 1.28 2ddbB1 ILE 142 HG12 -0.11 -0.04 -0.07 -0.04 1.49 1.23 2ddbB1 ILE 142 HG13 -0.10 -0.08 0.03 -0.04 1.21 1.02 2ddbB1 ILE 142 HG23 -0.09 0.01 -0.27 -0.04 0.93 0.53 2ddbB1 ILE 142 HD13 -0.19 0.01 -0.13 -0.04 0.88 0.52 2ddbB1 ARG 143 H 0.05 0.07 0.10 -0.55 8.46 8.13 2ddbB1 ARG 143 HA 0.12 -0.06 0.36 -0.75 4.34 4.00 2ddbB1 ARG 143 HB2 0.20 0.18 -0.09 -0.04 1.90 2.14 2ddbB1 ARG 143 HB3 0.16 -0.02 0.17 -0.04 1.80 2.06 2ddbB1 ARG 143 HG2 0.04 -0.06 -0.07 -0.04 1.67 1.54 2ddbB1 ARG 143 HG3 0.06 0.05 -0.06 -0.04 1.67 1.68 2ddbB1 ARG 143 HD2 0.08 -0.00 -0.00 -0.04 3.22 3.25 2ddbB1 ARG 143 HD3 0.07 -0.06 0.06 -0.04 3.22 3.25 2ddbB1 GLY 144 H 0.17 0.10 -0.08 -0.55 8.43 8.08 2ddbB1 GLY 144 HA2 0.14 -0.02 0.31 -0.51 4.01 3.93 2ddbB1 GLY 144 HA3 0.33 0.25 0.37 -0.51 4.01 4.45 2ddbB1 SER 145 H 0.09 0.22 0.06 -0.55 8.46 8.28 2ddbB1 SER 145 HA 0.14 0.17 0.77 -0.75 4.49 4.82 2ddbB1 SER 145 HB2 0.00 0.08 0.08 -0.04 3.95 4.07 2ddbB1 SER 145 HB3 0.02 -0.15 -0.04 -0.04 3.93 3.72 2ddbB1 ILE 146 H 0.13 0.20 0.10 -0.55 8.25 8.13 2ddbB1 ILE 146 HA 0.43 0.12 0.31 -0.75 4.18 4.28 2ddbB1 ILE 146 HB 0.07 0.08 0.09 -0.04 1.89 2.09 2ddbB1 ILE 146 HG12 0.16 0.01 -0.05 -0.04 1.49 1.56 2ddbB1 ILE 146 HG13 0.12 -0.00 0.03 -0.04 1.21 1.32 2ddbB1 ILE 146 HG23 0.08 0.00 -0.03 -0.04 0.93 0.94 2ddbB1 ILE 146 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 2ddbB1 ALA 147 H 0.07 0.03 -0.32 -0.55 8.40 7.62 2ddbB1 ALA 147 HA 0.15 0.08 0.42 -0.75 4.34 4.24 2ddbB1 ALA 147 HB3 -0.08 0.01 -0.36 -0.04 1.41 0.93 2ddbB1 THR 148 H -0.04 0.24 -0.61 -0.55 8.28 7.32 2ddbB1 THR 148 HA -0.68 0.14 0.79 -0.75 4.39 3.89 2ddbB1 THR 148 HB -0.29 0.13 0.16 -0.04 4.32 4.27 2ddbB1 THR 148 HG23 -0.52 -0.02 -0.14 -0.04 1.22 0.50 2ddbB1 PRO 149 HA -0.74 0.03 0.30 -0.51 4.44 3.52 2ddbB1 PRO 149 HB2 0.02 0.14 -0.16 -0.04 2.28 2.24 2ddbB1 PRO 149 HB3 0.21 -0.06 0.04 -0.04 2.02 2.16 2ddbB1 PRO 149 HG2 -0.03 0.07 -0.09 -0.04 2.03 1.93 2ddbB1 PRO 149 HG3 -0.16 0.01 -0.07 -0.04 2.03 1.76 2ddbB1 PRO 149 HD2 -0.02 0.11 -0.04 -0.04 3.68 3.68 2ddbB1 PRO 149 HD3 0.15 0.25 -0.34 -0.04 3.65 3.67 2ddbB1 TYR 150 H -0.37 0.21 -0.38 -0.55 8.29 7.20 2ddbB1 TYR 150 HA -0.28 0.06 0.47 -0.75 4.56 4.04 2ddbB1 TYR 150 HB2 -0.03 -0.14 0.05 -0.04 3.06 2.90 2ddbB1 TYR 150 HB3 -0.03 0.24 0.02 -0.04 2.98 3.16 2ddbB1 TYR 150 HD2 0.00 0.07 -0.41 -0.04 7.15 6.77 2ddbB1 TYR 150 HE2 -0.02 0.07 -0.26 -0.04 6.85 6.59 2ddbB1 LYS 151 H -0.04 0.09 0.09 -0.55 8.42 8.01 2ddbB1 LYS 151 HA 0.01 0.16 0.85 -0.75 4.32 4.59 2ddbB1 LYS 151 HB2 -0.18 0.02 0.06 -0.04 1.87 1.73 2ddbB1 LYS 151 HB3 -0.04 -0.10 0.04 -0.04 1.79 1.64 2ddbB1 LYS 151 HG2 -0.00 0.19 -0.05 -0.04 1.46 1.55 2ddbB1 LYS 151 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 2ddbB1 LYS 151 HD2 -0.04 -0.00 -0.07 -0.04 1.69 1.54 2ddbB1 LYS 151 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.58 2ddbB1 LYS 151 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 2ddbB1 LYS 151 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.78 2ddbB1 SER 152 H 0.11 0.12 0.14 -0.55 8.46 8.29 2ddbB1 SER 152 HA 0.10 0.35 0.69 -0.75 4.49 4.87 2ddbB1 SER 152 HB2 -0.13 0.05 0.00 -0.04 3.95 3.84 2ddbB1 SER 152 HB3 -0.49 0.00 -0.01 -0.04 3.93 3.39 2ddbB1 GLY 153 H 0.01 0.67 0.08 -0.55 8.43 8.64 2ddbB1 GLY 153 HA2 0.00 -0.01 0.16 -0.51 4.01 3.65 2ddbB1 GLY 153 HA3 0.01 0.08 0.48 -0.51 4.01 4.07 2ddbB1 PRO 154 HA -0.00 0.09 0.50 -0.51 4.44 4.51 2ddbB1 PRO 154 HB2 -0.00 -0.00 -0.03 -0.04 2.28 2.21 2ddbB1 PRO 154 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 2ddbB1 PRO 154 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 2ddbB1 PRO 154 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2ddbB1 PRO 154 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 2ddbB1 PRO 154 HD3 0.00 0.10 0.13 -0.04 3.65 3.84 2ddbB1 PRO 155 HA -0.02 0.36 0.39 -0.51 4.44 4.67 2ddbB1 PRO 155 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 2ddbB1 PRO 155 HB3 -0.01 0.07 0.16 -0.04 2.02 2.19 2ddbB1 PRO 155 HG2 -0.00 0.00 0.10 -0.04 2.03 2.08 2ddbB1 PRO 155 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2ddbB1 PRO 155 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 2ddbB1 PRO 155 HD3 -0.01 0.13 0.22 -0.04 3.65 3.95 2ddbB1 CYS 156 H -0.01 0.36 0.24 -0.55 8.50 8.54 2ddbB1 CYS 156 HA -0.00 0.06 0.18 -0.75 4.58 4.06 2ddbB1 CYS 156 HB2 -0.00 0.17 -0.49 -0.04 2.97 2.60 2ddbB1 CYS 156 HB3 0.00 -0.05 -0.04 -0.04 2.97 2.84 2ddbB1 ALA 157 H 0.00 0.39 -0.27 -0.55 8.40 7.97 2ddbB1 ALA 157 HA 0.00 0.05 0.24 -0.75 4.34 3.87 2ddbB1 ALA 157 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 2ddbB1 ASP 158 H 0.01 0.48 -0.33 -0.55 8.40 8.01 2ddbB1 ASP 158 HA 0.01 0.17 0.79 -0.75 4.63 4.85 2ddbB1 ASP 158 HB2 0.01 0.07 -0.07 -0.04 2.71 2.68 2ddbB1 ASP 158 HB3 0.02 0.00 0.06 -0.04 2.70 2.74 2ddbB1 CYS 159 H 0.01 0.65 -0.37 -0.55 8.50 8.25 2ddbB1 CYS 159 HA 0.01 0.16 0.43 -0.75 4.58 4.42 2ddbB1 CYS 159 HB2 0.01 -0.11 0.08 -0.04 2.97 2.90 2ddbB1 CYS 159 HB3 0.01 0.10 -0.17 -0.04 2.97 2.87 2ddbB1 PRO 160 HA 0.00 0.13 0.15 -0.51 4.44 4.22 2ddbB1 PRO 160 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 2ddbB1 PRO 160 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2ddbB1 PRO 160 HG2 0.01 -0.03 0.00 -0.04 2.03 1.97 2ddbB1 PRO 160 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 2ddbB1 PRO 160 HD2 0.01 0.13 -0.11 -0.04 3.68 3.66 2ddbB1 PRO 160 HD3 0.01 0.29 -0.13 -0.04 3.65 3.79 2ddbB1 SER 161 H 0.01 0.08 -0.47 -0.55 8.46 7.53 2ddbB1 SER 161 HA 0.00 0.21 0.91 -0.75 4.49 4.86 2ddbB1 SER 161 HB2 0.01 0.01 0.00 -0.04 3.95 3.92 2ddbB1 SER 161 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 2ddbB1 ALA 162 H 0.00 0.61 -0.11 -0.55 8.40 8.36 2ddbB1 ALA 162 HA 0.00 0.18 0.71 -0.75 4.34 4.47 2ddbB1 ALA 162 HB3 0.00 -0.01 0.00 -0.04 1.41 1.37 2ddbB1 CYS 163 H 0.00 0.15 -0.07 -0.55 8.50 8.03 2ddbB1 CYS 163 HA 0.00 0.24 0.67 -0.75 4.58 4.74 2ddbB1 CYS 163 HB2 0.00 0.12 -0.05 -0.04 2.97 3.00 2ddbB1 CYS 163 HB3 0.00 -0.02 0.03 -0.04 2.97 2.94 2ddbB1 VAL 164 H 0.00 0.87 0.24 -0.55 8.24 8.80 2ddbB1 VAL 164 HA 0.00 0.08 0.75 -0.75 4.13 4.20 2ddbB1 VAL 164 HB 0.00 0.04 -0.11 -0.04 2.12 2.01 2ddbB1 VAL 164 HG13 0.01 0.03 -0.01 -0.04 0.97 0.95 2ddbB1 VAL 164 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.81 2ddbB1 ASN 165 H 0.00 0.15 0.07 -0.55 8.53 8.21 2ddbB1 ASN 165 HA 0.00 0.01 0.32 -0.75 4.76 4.34 2ddbB1 ASN 165 HB2 0.01 0.14 -0.02 -0.04 2.88 2.96 2ddbB1 ASN 165 HB3 0.00 0.03 0.17 -0.04 2.79 2.95 2ddbB1 ASN 165 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.94 2ddbB1 ASN 165 HD22 0.01 0.05 -0.10 -0.04 7.74 7.66 2ddbB1 ARG 166 H -0.00 0.02 -0.25 -0.55 8.46 7.68 2ddbB1 ARG 166 HA -0.01 -0.05 0.17 -0.75 4.34 3.71 2ddbB1 ARG 166 HB2 -0.01 0.23 0.00 -0.04 1.90 2.08 2ddbB1 ARG 166 HB3 -0.02 0.04 0.20 -0.04 1.80 1.98 2ddbB1 ARG 166 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.61 2ddbB1 ARG 166 HG3 -0.00 -0.16 -0.13 -0.04 1.67 1.33 2ddbB1 ARG 166 HD2 -0.00 -0.09 -0.09 -0.04 3.22 3.00 2ddbB1 ARG 166 HD3 -0.00 0.04 -0.26 -0.04 3.22 2.96 2ddbB1 LEU 167 H 0.00 0.34 -0.62 -0.55 8.37 7.54 2ddbB1 LEU 167 HA -0.00 0.23 0.91 -0.75 4.35 4.73 2ddbB1 LEU 167 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 2ddbB1 LEU 167 HB3 0.02 0.05 -0.10 -0.04 1.64 1.56 2ddbB1 LEU 167 HG 0.00 0.05 -0.27 -0.04 1.64 1.39 2ddbB1 LEU 167 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 2ddbB1 LEU 167 HD23 0.00 0.03 -0.28 -0.04 0.89 0.60 2ddbB1 CYS 168 H 0.01 0.71 0.17 -0.55 8.50 8.83 2ddbB1 CYS 168 HA 0.00 0.13 0.64 -0.75 4.58 4.61 2ddbB1 CYS 168 HB2 0.02 0.09 -0.35 -0.04 2.97 2.69 2ddbB1 CYS 168 HB3 0.01 -0.12 -0.08 -0.04 2.97 2.73 2ddbB1 THR 169 H -0.00 0.23 0.21 -0.55 8.28 8.17 2ddbB1 THR 169 HA -0.02 0.18 0.95 -0.75 4.39 4.74 2ddbB1 THR 169 HB -0.01 -0.06 0.23 -0.04 4.32 4.44 2ddbB1 THR 169 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2ddbB1 ASN 170 H -0.02 0.07 -0.06 -0.55 8.53 7.97 2ddbB1 ASN 170 HA -0.04 0.27 0.97 -0.75 4.76 5.22 2ddbB1 ASN 170 HB2 -0.00 0.01 0.21 -0.04 2.88 3.06 2ddbB1 ASN 170 HB3 -0.00 0.00 0.01 -0.04 2.79 2.75 2ddbB1 ASN 170 HD21 0.02 0.30 0.17 -0.04 7.03 7.47 2ddbB1 ASN 170 HD22 0.02 0.26 0.21 -0.04 7.74 8.19 2ddbB1 PRO 171 HA -0.09 0.09 0.50 -0.51 4.44 4.43 2ddbB1 PRO 171 HB2 -0.42 0.07 -0.09 -0.04 2.28 1.80 2ddbB1 PRO 171 HB3 -0.68 0.09 0.09 -0.04 2.02 1.48 2ddbB1 PRO 171 HG2 -0.23 -0.04 0.02 -0.04 2.03 1.73 2ddbB1 PRO 171 HG3 -0.56 0.06 0.01 -0.04 2.03 1.50 2ddbB1 PRO 171 HD2 -0.11 0.29 -0.08 -0.04 3.68 3.73 2ddbB1 PRO 171 HD3 -0.17 0.08 -0.23 -0.04 3.65 3.28 2ddbB1 CYS 172 H 0.01 0.61 0.30 -0.55 8.50 8.87 2ddbB1 CYS 172 HA 0.03 0.01 0.75 -0.75 4.58 4.61 2ddbB1 CYS 172 HB2 0.06 0.00 -0.10 -0.04 2.97 2.89 2ddbB1 CYS 172 HB3 0.07 0.10 0.12 -0.04 2.97 3.22 2ddbB1 ASN 173 H -0.01 0.10 0.12 -0.55 8.53 8.19 2ddbB1 ASN 173 HA 0.03 0.24 0.72 -0.75 4.76 4.99 2ddbB1 ASN 173 HB2 -0.10 -0.03 0.05 -0.04 2.88 2.76 2ddbB1 ASN 173 HB3 -0.07 -0.05 0.10 -0.04 2.79 2.73 2ddbB1 ASN 173 HD21 -0.05 0.04 -0.05 -0.04 7.03 6.93 2ddbB1 ASN 173 HD22 -0.05 -0.04 -0.01 -0.04 7.74 7.60 2ddbB1 TYR 174 H 0.11 -0.03 -0.10 -0.55 8.29 7.72 2ddbB1 TYR 174 HA 0.04 0.14 0.71 -0.75 4.56 4.69 2ddbB1 TYR 174 HB2 0.06 -0.03 -0.09 -0.04 3.06 2.96 2ddbB1 TYR 174 HB3 0.07 -0.09 -0.26 -0.04 2.98 2.65 2ddbB1 TYR 174 HD2 0.09 -0.01 -0.03 -0.04 7.15 7.15 2ddbB1 TYR 174 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 2ddbB1 ASN 175 H 0.21 0.22 0.08 -0.55 8.53 8.50 2ddbB1 ASN 175 HA 0.07 0.16 0.82 -0.75 4.76 5.06 2ddbB1 ASN 175 HB2 0.04 0.03 -0.12 -0.04 2.88 2.79 2ddbB1 ASN 175 HB3 0.04 -0.02 0.07 -0.04 2.79 2.84 2ddbB1 ASN 175 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 2ddbB1 ASN 175 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.56 2ddbB1 ASN 176 H 0.04 0.16 0.10 -0.55 8.53 8.29 2ddbB1 ASN 176 HA 0.00 0.10 0.78 -0.75 4.76 4.89 2ddbB1 ASN 176 HB2 0.04 0.07 0.12 -0.04 2.88 3.07 2ddbB1 ASN 176 HB3 0.04 0.01 0.11 -0.04 2.79 2.92 2ddbB1 ASN 176 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 2ddbB1 ASN 176 HD22 0.05 0.11 0.01 -0.04 7.74 7.86 2ddbB1 ASP 177 H -0.08 0.70 0.45 -0.55 8.40 8.92 2ddbB1 ASP 177 HA -0.20 0.16 0.64 -0.75 4.63 4.47 2ddbB1 ASP 177 HB2 -0.53 0.03 0.25 -0.04 2.71 2.42 2ddbB1 ASP 177 HB3 -0.79 -0.07 0.10 -0.04 2.70 1.90 2ddbB1 PHE 178 H 0.02 0.08 0.04 -0.55 8.34 7.94 2ddbB1 PHE 178 HA 0.03 0.26 0.93 -0.75 4.62 5.09 2ddbB1 PHE 178 HB2 0.10 -0.06 -0.03 -0.04 3.15 3.11 2ddbB1 PHE 178 HB3 0.06 -0.07 0.01 -0.04 3.06 3.02 2ddbB1 PHE 178 HD2 0.13 -0.01 -0.05 -0.04 7.28 7.31 2ddbB1 PHE 178 HE2 0.10 0.02 -0.04 -0.04 7.38 7.42 2ddbB1 PHE 178 HZ -0.06 0.02 -0.04 -0.04 7.32 7.21 2ddbB1 SER 179 H 0.18 0.21 0.15 -0.55 8.46 8.46 2ddbB1 SER 179 HA 0.09 0.15 0.40 -0.75 4.49 4.38 2ddbB1 SER 179 HB2 0.08 0.00 0.09 -0.04 3.95 4.08 2ddbB1 SER 179 HB3 0.07 0.03 0.10 -0.04 3.93 4.08 2ddbB1 ASN 180 H 0.14 0.08 -0.25 -0.55 8.53 7.96 2ddbB1 ASN 180 HA 0.06 0.26 0.91 -0.75 4.76 5.23 2ddbB1 ASN 180 HB2 0.04 -0.02 0.18 -0.04 2.88 3.03 2ddbB1 ASN 180 HB3 0.04 0.07 0.02 -0.04 2.79 2.89 2ddbB1 ASN 180 HD21 -0.00 0.04 -0.03 -0.04 7.03 6.99 2ddbB1 ASN 180 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 2ddbB1 CYS 181 H 0.11 0.44 -0.42 -0.55 8.50 8.08 2ddbB1 CYS 181 HA 0.08 0.03 0.32 -0.75 4.58 4.26 2ddbB1 CYS 181 HB2 0.07 0.16 0.14 -0.04 2.97 3.30 2ddbB1 CYS 181 HB3 0.02 -0.02 0.03 -0.04 2.97 2.97 2ddbB1 LYS 182 H 0.03 0.19 -0.16 -0.55 8.42 7.93 2ddbB1 LYS 182 HA -0.01 0.12 0.41 -0.75 4.32 4.07 2ddbB1 LYS 182 HB2 0.02 0.05 0.08 -0.04 1.87 1.99 2ddbB1 LYS 182 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2ddbB1 LYS 182 HG2 -0.00 -0.02 -0.20 -0.04 1.46 1.20 2ddbB1 LYS 182 HG3 -0.00 0.06 0.04 -0.04 1.46 1.52 2ddbB1 LYS 182 HD2 0.01 0.06 -0.00 -0.04 1.69 1.71 2ddbB1 LYS 182 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2ddbB1 LYS 182 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2ddbB1 LYS 182 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2ddbB1 SER 183 H 0.01 0.11 -0.25 -0.55 8.46 7.79 2ddbB1 SER 183 HA -0.01 0.10 0.48 -0.75 4.49 4.31 2ddbB1 SER 183 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 2ddbB1 SER 183 HB3 0.01 0.08 0.11 -0.04 3.93 4.09 2ddbB1 LEU 184 H -0.00 0.42 -0.12 -0.55 8.37 8.12 2ddbB1 LEU 184 HA -0.05 0.03 0.41 -0.75 4.35 3.98 2ddbB1 LEU 184 HB2 -0.03 0.08 0.16 -0.04 1.64 1.81 2ddbB1 LEU 184 HB3 -0.17 -0.06 -0.03 -0.04 1.64 1.34 2ddbB1 LEU 184 HG 0.05 0.13 -0.00 -0.04 1.64 1.77 2ddbB1 LEU 184 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.90 2ddbB1 LEU 184 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 2ddbB1 ALA 185 H -0.07 0.66 -0.09 -0.55 8.40 8.35 2ddbB1 ALA 185 HA -0.15 -0.11 0.35 -0.75 4.34 3.68 2ddbB1 ALA 185 HB3 -0.11 0.06 -0.06 -0.04 1.41 1.25 2ddbB1 LYS 186 H -0.04 0.42 -0.24 -0.55 8.42 8.00 2ddbB1 LYS 186 HA -0.03 0.07 0.35 -0.75 4.32 3.96 2ddbB1 LYS 186 HB2 -0.02 0.05 0.22 -0.04 1.87 2.08 2ddbB1 LYS 186 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 2ddbB1 LYS 186 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 2ddbB1 LYS 186 HG3 -0.01 0.11 0.04 -0.04 1.46 1.55 2ddbB1 LYS 186 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2ddbB1 LYS 186 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2ddbB1 LYS 186 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.86 2ddbB1 LYS 186 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2ddbB1 LYS 187 H -0.04 0.47 -0.09 -0.55 8.42 8.21 2ddbB1 LYS 187 HA -0.03 0.11 0.43 -0.75 4.32 4.08 2ddbB1 LYS 187 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.85 2ddbB1 LYS 187 HB3 -0.02 0.00 0.10 -0.04 1.79 1.84 2ddbB1 LYS 187 HG2 -0.05 0.13 0.17 -0.04 1.46 1.66 2ddbB1 LYS 187 HG3 -0.03 -0.06 -0.11 -0.04 1.46 1.21 2ddbB1 LYS 187 HD2 -0.01 0.08 -0.11 -0.04 1.69 1.61 2ddbB1 LYS 187 HD3 -0.01 -0.10 -0.07 -0.04 1.68 1.47 2ddbB1 LYS 187 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2ddbB1 LYS 187 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2ddbB1 SER 188 H -0.08 0.45 -0.11 -0.55 8.46 8.17 2ddbB1 SER 188 HA -0.07 0.14 0.62 -0.75 4.49 4.43 2ddbB1 SER 188 HB2 -0.16 -0.17 0.14 -0.04 3.95 3.72 2ddbB1 SER 188 HB3 -0.15 0.03 0.11 -0.04 3.93 3.88 2ddbB1 LYS 189 H -0.06 0.30 -0.51 -0.55 8.42 7.59 2ddbB1 LYS 189 HA -0.05 0.19 0.30 -0.75 4.32 4.01 2ddbB1 LYS 189 HB2 -0.04 0.03 0.03 -0.04 1.87 1.85 2ddbB1 LYS 189 HB3 -0.03 -0.02 0.20 -0.04 1.79 1.90 2ddbB1 LYS 189 HG2 -0.03 0.18 0.07 -0.04 1.46 1.64 2ddbB1 LYS 189 HG3 -0.03 0.00 -0.12 -0.04 1.46 1.27 2ddbB1 LYS 189 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 2ddbB1 LYS 189 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 2ddbB1 LYS 189 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 2ddbB1 LYS 189 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2ddbB1 CYS 190 H -0.13 0.05 -0.37 -0.55 8.50 7.51 2ddbB1 CYS 190 HA -0.20 -0.13 0.16 -0.75 4.58 3.66 2ddbB1 CYS 190 HB2 -0.12 0.23 -0.09 -0.04 2.97 2.95 2ddbB1 CYS 190 HB3 -0.22 -0.05 0.13 -0.04 2.97 2.79 2ddbB1 GLN 191 H -0.10 0.52 -0.31 -0.55 8.47 8.03 2ddbB1 GLN 191 HA -0.05 0.16 0.57 -0.75 4.36 4.29 2ddbB1 GLN 191 HB2 -0.06 0.16 0.11 -0.04 2.15 2.32 2ddbB1 GLN 191 HB3 -0.04 -0.10 0.09 -0.04 2.02 1.93 2ddbB1 GLN 191 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.29 2ddbB1 GLN 191 HG3 -0.04 0.22 -0.10 -0.04 2.39 2.43 2ddbB1 GLN 191 HE21 -0.02 -0.06 0.00 -0.04 6.97 6.86 2ddbB1 GLN 191 HE22 -0.02 0.05 0.01 -0.04 7.69 7.70 2ddbB1 THR 192 H -0.18 0.02 -0.17 -0.55 8.28 7.40 2ddbB1 THR 192 HA -0.09 0.15 0.71 -0.75 4.39 4.40 2ddbB1 THR 192 HB -0.49 -0.11 0.04 -0.04 4.32 3.72 2ddbB1 THR 192 HG23 -0.21 -0.03 -0.02 -0.04 1.22 0.92 2ddbB1 GLU 193 H -0.03 0.19 0.14 -0.55 8.60 8.35 2ddbB1 GLU 193 HA -0.02 0.17 0.25 -0.75 4.29 3.94 2ddbB1 GLU 193 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 2ddbB1 GLU 193 HB3 0.09 -0.05 0.10 -0.04 1.99 2.09 2ddbB1 GLU 193 HG2 0.06 0.02 -0.01 -0.04 2.34 2.37 2ddbB1 GLU 193 HG3 0.08 -0.02 -0.13 -0.04 2.34 2.23 2ddbB1 TRP 194 H 0.13 0.11 -0.05 -0.55 7.97 7.61 2ddbB1 TRP 194 HA 0.04 0.13 0.40 -0.75 4.62 4.44 2ddbB1 TRP 194 HB2 0.05 0.05 0.06 -0.04 3.23 3.35 2ddbB1 TRP 194 HB3 0.03 0.03 0.08 -0.04 3.23 3.33 2ddbB1 TRP 194 HD1 0.00 0.01 0.01 -0.04 7.22 7.21 2ddbB1 TRP 194 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.16 2ddbB1 TRP 194 HE3 0.14 -0.03 -0.35 -0.04 7.59 7.31 2ddbB1 TRP 194 HZ2 -0.06 0.04 -0.05 -0.04 7.44 7.33 2ddbB1 TRP 194 HZ3 0.07 -0.02 -0.12 -0.04 7.13 7.02 2ddbB1 TRP 194 HH2 -0.14 -0.00 -0.07 -0.04 7.19 6.94 2ddbB1 ILE 195 H -0.88 0.10 -0.42 -0.55 8.25 6.50 2ddbB1 ILE 195 HA -0.51 0.01 0.37 -0.75 4.18 3.29 2ddbB1 ILE 195 HB -0.56 0.14 0.00 -0.04 1.89 1.43 2ddbB1 ILE 195 HG12 -1.90 -0.01 -0.06 -0.04 1.49 -0.53 2ddbB1 ILE 195 HG13 -2.36 -0.10 -0.06 -0.04 1.21 -1.35 2ddbB1 ILE 195 HG23 -0.33 0.02 -0.22 -0.04 0.93 0.35 2ddbB1 ILE 195 HD13 -0.52 0.02 -0.04 -0.04 0.88 0.30 2ddbB1 LYS 196 H -0.20 0.47 -0.13 -0.55 8.42 8.00 2ddbB1 LYS 196 HA -0.26 0.04 0.34 -0.75 4.32 3.69 2ddbB1 LYS 196 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 2ddbB1 LYS 196 HB3 0.14 -0.02 -0.07 -0.04 1.79 1.79 2ddbB1 LYS 196 HG2 -0.13 -0.04 0.03 -0.04 1.46 1.28 2ddbB1 LYS 196 HG3 -0.12 0.08 -0.00 -0.04 1.46 1.38 2ddbB1 LYS 196 HD2 0.14 -0.08 -0.03 -0.04 1.69 1.68 2ddbB1 LYS 196 HD3 0.06 0.09 0.02 -0.04 1.68 1.80 2ddbB1 LYS 196 HE2 -0.03 0.08 -0.35 -0.04 2.99 2.65 2ddbB1 LYS 196 HE3 0.01 -0.10 -0.13 -0.04 2.99 2.74 2ddbB1 LYS 197 H 0.04 0.26 -0.45 -0.55 8.42 7.72 2ddbB1 LYS 197 HA 0.09 0.08 0.45 -0.75 4.32 4.18 2ddbB1 LYS 197 HB2 0.11 0.04 0.07 -0.04 1.87 2.04 2ddbB1 LYS 197 HB3 0.17 0.04 0.13 -0.04 1.79 2.09 2ddbB1 LYS 197 HG2 0.09 0.00 -0.05 -0.04 1.46 1.46 2ddbB1 LYS 197 HG3 0.08 -0.00 0.03 -0.04 1.46 1.53 2ddbB1 LYS 197 HD2 0.09 -0.02 -0.03 -0.04 1.69 1.69 2ddbB1 LYS 197 HD3 0.13 -0.04 -0.02 -0.04 1.68 1.71 2ddbB1 LYS 197 HE2 0.06 0.01 -0.01 -0.04 2.99 3.00 2ddbB1 LYS 197 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.97 2ddbB1 LYS 198 H 0.15 0.45 0.04 -0.55 8.42 8.51 2ddbB1 LYS 198 HA 0.06 0.23 0.80 -0.75 4.32 4.65 2ddbB1 LYS 198 HB2 0.58 -0.01 0.07 -0.04 1.87 2.47 2ddbB1 LYS 198 HB3 0.08 -0.09 0.15 -0.04 1.79 1.88 2ddbB1 LYS 198 HG2 0.15 0.04 -0.18 -0.04 1.46 1.43 2ddbB1 LYS 198 HG3 0.39 0.08 0.04 -0.04 1.46 1.94 2ddbB1 LYS 198 HD2 0.39 -0.05 -0.02 -0.04 1.69 1.97 2ddbB1 LYS 198 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 2ddbB1 LYS 198 HE2 0.08 0.04 -0.02 -0.04 2.99 3.04 2ddbB1 LYS 198 HE3 0.15 -0.03 -0.01 -0.04 2.99 3.05 2ddbB1 CYS 199 H -0.00 0.62 -0.09 -0.55 8.50 8.48 2ddbB1 CYS 199 HA 0.00 -0.00 0.92 -0.75 4.58 4.74 2ddbB1 CYS 199 HB2 -0.12 0.21 0.15 -0.04 2.97 3.17 2ddbB1 CYS 199 HB3 -0.06 -0.12 0.18 -0.04 2.97 2.93 2ddbB1 PRO 200 HA -0.45 0.16 0.27 -0.51 4.44 3.92 2ddbB1 PRO 200 HB2 -1.02 -0.05 -0.05 -0.04 2.28 1.11 2ddbB1 PRO 200 HB3 -0.13 0.19 0.09 -0.04 2.02 2.12 2ddbB1 PRO 200 HG2 0.04 -0.11 -0.08 -0.04 2.03 1.85 2ddbB1 PRO 200 HG3 0.04 0.14 0.05 -0.04 2.03 2.21 2ddbB1 PRO 200 HD2 -0.01 0.14 -0.19 -0.04 3.68 3.59 2ddbB1 PRO 200 HD3 -0.01 0.24 -0.48 -0.04 3.65 3.36 2ddbB1 ALA 201 H -0.04 0.13 -0.44 -0.55 8.40 7.50 2ddbB1 ALA 201 HA 0.09 0.06 0.36 -0.75 4.34 4.10 2ddbB1 ALA 201 HB3 0.07 0.02 -0.17 -0.04 1.41 1.29 2ddbB1 SER 202 H -0.09 0.04 -0.23 -0.55 8.46 7.63 2ddbB1 SER 202 HA -0.08 0.14 0.33 -0.75 4.49 4.13 2ddbB1 SER 202 HB2 -0.11 0.08 -0.04 -0.04 3.95 3.83 2ddbB1 SER 202 HB3 -0.07 0.04 -0.05 -0.04 3.93 3.80 2ddbB1 CYS 203 H -0.40 0.25 -0.40 -0.55 8.50 7.41 2ddbB1 CYS 203 HA -0.35 0.10 0.45 -0.75 4.58 4.02 2ddbB1 CYS 203 HB2 -1.17 0.05 0.02 -0.04 2.97 1.83 2ddbB1 CYS 203 HB3 -1.06 0.02 -0.02 -0.04 2.97 1.88 2ddbB1 PHE 204 H -0.36 0.26 -0.18 -0.55 8.34 7.51 2ddbB1 PHE 204 HA -0.23 0.23 0.98 -0.75 4.62 4.83 2ddbB1 PHE 204 HB2 -0.14 0.03 0.04 -0.04 3.15 3.03 2ddbB1 PHE 204 HB3 0.01 -0.06 0.05 -0.04 3.06 3.02 2ddbB1 PHE 204 HD2 -0.45 0.02 -0.02 -0.04 7.28 6.78 2ddbB1 PHE 204 HE2 -0.17 0.07 -0.00 -0.04 7.38 7.23 2ddbB1 PHE 204 HZ -0.10 -0.04 -0.03 -0.04 7.32 7.11 2ddbB1 CYS 205 H -0.07 0.45 0.08 -0.55 8.50 8.40 2ddbB1 CYS 205 HA 0.06 0.08 0.73 -0.75 4.58 4.69 2ddbB1 CYS 205 HB2 0.03 0.20 0.21 -0.04 2.97 3.36 2ddbB1 CYS 205 HB3 0.05 -0.05 0.09 -0.04 2.97 3.02 2ddbB1 HIS 206 H -0.01 0.36 -0.08 -0.55 8.41 8.14 2ddbB1 HIS 206 HA 0.02 0.14 0.29 -0.75 4.63 4.32 2ddbB1 HIS 206 HB2 0.04 -0.03 0.05 -0.04 3.26 3.28 2ddbB1 HIS 206 HB3 0.02 -0.00 0.01 -0.04 3.20 3.18 2ddbB1 HIS 206 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.83 2ddbB1 HIS 206 HE1 0.07 0.00 0.07 -0.04 7.75 7.84 2ddbB1 ASN 207 H 0.10 0.02 -0.15 -0.55 8.53 7.95 2ddbB1 ASN 207 HA 0.06 0.28 0.85 -0.75 4.76 5.20 2ddbB1 ASN 207 HB2 0.06 -0.05 0.03 -0.04 2.88 2.88 2ddbB1 ASN 207 HB3 0.04 0.01 0.16 -0.04 2.79 2.96 2ddbB1 ASN 207 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 2ddbB1 ASN 207 HD22 0.04 0.04 0.05 -0.04 7.74 7.82 2ddbB1 LYS 208 H 0.05 0.19 -0.30 -0.55 8.42 7.81 2ddbB1 LYS 208 HA 0.03 0.25 0.85 -0.75 4.32 4.70 2ddbB1 LYS 208 HB2 0.04 -0.07 -0.06 -0.04 1.87 1.74 2ddbB1 LYS 208 HB3 0.02 0.12 -0.19 -0.04 1.79 1.70 2ddbB1 LYS 208 HG2 0.05 -0.19 -0.14 -0.04 1.46 1.14 2ddbB1 LYS 208 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.35 2ddbB1 LYS 208 HD2 0.01 0.19 -0.11 -0.04 1.69 1.74 2ddbB1 LYS 208 HD3 0.03 0.04 -0.34 -0.04 1.68 1.37 2ddbB1 LYS 208 HE2 0.01 0.00 -0.06 -0.04 2.99 2.91 2ddbB1 LYS 208 HE3 0.03 -0.08 -0.06 -0.04 2.99 2.83 2ddbB1 ILE 209 H 0.02 0.63 0.20 -0.55 8.25 8.55 2ddbB1 ILE 209 HA 0.08 0.11 0.65 -0.75 4.18 4.27 2ddbB1 ILE 209 HB 0.04 -0.07 0.06 -0.04 1.89 1.87 2ddbB1 ILE 209 HG12 0.03 0.03 -0.07 -0.04 1.49 1.44 2ddbB1 ILE 209 HG13 0.05 -0.03 -0.17 -0.04 1.21 1.01 2ddbB1 ILE 209 HG23 0.23 0.02 -0.12 -0.04 0.93 1.01 2ddbB1 ILE 209 HD13 0.05 0.01 -0.14 -0.04 0.88 0.77 2ddbB1 ILE 210 H 0.12 0.26 0.09 -0.55 8.25 8.17 2ddbB1 ILE 210 HA 0.11 0.23 0.72 -0.75 4.18 4.48 2ddbB1 ILE 210 HB 0.08 0.02 0.05 -0.04 1.89 2.00 2ddbB1 ILE 210 HG12 0.06 -0.07 -0.16 -0.04 1.49 1.27 2ddbB1 ILE 210 HG13 0.05 0.16 -0.24 -0.04 1.21 1.15 2ddbB1 ILE 210 HG23 0.08 -0.02 -0.02 -0.04 0.93 0.92 2ddbB1 ILE 210 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70