============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 11 1.000 81.725 -14.006 -30.737 -99.200 -91.000 TRP 13 1.040 79.024 -5.373 -27.825 -99.200 -91.000 TRP6 13 1.020 78.923 -3.256 -28.864 -99.200 -91.000 HIS 23 0.900 91.574 3.864 -25.359 -99.200 -91.000 TRP 30 1.040 98.910 9.092 -41.652 -99.200 -91.000 TRP6 30 1.020 99.040 9.575 -39.352 -99.200 -91.000 PHE 61 1.000 104.081 10.964 -45.834 -99.200 -91.000 HIS 67 0.900 95.528 -6.549 -40.675 -99.200 -91.000 TYR 68 0.840 94.759 -8.337 -30.300 -99.200 -91.000 PHE 74 1.000 96.095 -17.286 -24.955 -99.200 -91.000 PHE 84 1.000 77.133 -11.104 -32.176 -99.200 -91.000 HIS 100 0.900 88.123 -5.256 -39.263 -99.200 -91.000 PHE 128 1.000 70.217 -0.541 -28.314 -99.200 -91.000 HIS 152 0.900 85.645 25.036 -47.123 -99.200 -91.000 TRP 160 1.040 73.721 14.246 -42.648 -99.200 -91.000 TRP6 160 1.020 75.238 12.643 -41.805 -99.200 -91.000 PHE 175 1.000 65.659 3.901 -28.449 -99.200 -91.000 PHE 183 1.000 68.804 11.869 -36.098 -99.200 -91.000 HIS 196 0.900 83.480 15.237 -37.998 -99.200 -91.000 TRP 197 1.040 89.050 16.765 -31.727 -99.200 -91.000 TRP6 197 1.020 89.492 14.930 -30.323 -99.200 -91.000 PHE 198 1.000 88.171 15.453 -39.230 -99.200 -91.000 PHE 204 1.000 93.989 15.835 -32.960 -99.200 -91.000 PHE 205 1.000 90.578 19.516 -40.807 -99.200 -91.000 TYR 206 0.840 89.109 21.113 -31.927 -99.200 -91.000 PHE 213 1.000 74.810 14.715 -35.772 -99.200 -91.000 TRP 217 1.040 64.679 12.581 -39.593 -99.200 -91.000 TRP6 217 1.020 64.524 12.199 -41.914 -99.200 -91.000 PHE 218 1.000 60.295 8.011 -39.176 -99.200 -91.000 TRP 238 1.040 101.826 15.363 -32.790 -99.200 -91.000 TRP6 238 1.020 103.819 16.418 -33.485 -99.200 -91.000 TYR 246 0.840 104.698 8.493 -36.722 -99.200 -91.000 PHE 279 1.000 67.757 8.675 -30.503 -99.200 -91.000 TRP 290 1.040 90.399 1.847 -30.290 -99.200 -91.000 TRP6 290 1.020 91.679 0.935 -32.043 -99.200 -91.000 TYR 295 0.840 80.590 -5.627 -35.156 -99.200 -91.000 TYR 297 0.840 87.624 -9.287 -35.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3idyA1 GLU 83 HA 0.02 -0.04 0.24 -0.75 4.29 3.75 3idyA1 GLU 83 HB2 0.03 0.30 0.32 -0.04 2.09 2.70 3idyA1 GLU 83 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 3idyA1 GLU 83 HG2 0.03 0.01 0.11 -0.04 2.34 2.45 3idyA1 GLU 83 HG3 0.03 -0.20 0.18 -0.04 2.34 2.31 3idyA1 VAL 84 H 0.03 0.45 0.18 -0.55 8.24 8.35 3idyA1 VAL 84 HA 0.01 0.16 0.96 -0.75 4.13 4.51 3idyA1 VAL 84 HB 0.01 -0.01 -0.00 -0.04 2.12 2.08 3idyA1 VAL 84 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 3idyA1 VAL 84 HG23 0.02 -0.01 0.12 -0.04 0.95 1.04 3idyA1 VAL 85 H 0.01 0.19 0.05 -0.55 8.24 7.94 3idyA1 VAL 85 HA 0.01 -0.02 0.65 -0.75 4.13 4.01 3idyA1 VAL 85 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 3idyA1 VAL 85 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 3idyA1 VAL 85 HG23 0.00 0.04 -0.15 -0.04 0.95 0.80 3idyA1 LEU 86 H 0.01 0.20 0.25 -0.55 8.37 8.28 3idyA1 LEU 86 HA 0.00 0.00 0.48 -0.75 4.35 4.08 3idyA1 LEU 86 HB2 0.00 0.04 0.02 -0.04 1.64 1.66 3idyA1 LEU 86 HB3 -0.01 -0.05 -0.10 -0.04 1.64 1.44 3idyA1 LEU 86 HG -0.00 -0.01 -0.01 -0.04 1.64 1.57 3idyA1 LEU 86 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.80 3idyA1 LEU 86 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 3idyA1 VAL 87 H -0.00 0.14 0.21 -0.55 8.24 8.04 3idyA1 VAL 87 HA -0.01 0.17 0.85 -0.75 4.13 4.38 3idyA1 VAL 87 HB -0.01 0.00 0.02 -0.04 2.12 2.09 3idyA1 VAL 87 HG13 -0.00 0.04 0.00 -0.04 0.97 0.97 3idyA1 VAL 87 HG23 -0.00 -0.00 0.15 -0.04 0.95 1.05 3idyA1 ASN 88 H -0.01 0.23 0.18 -0.55 8.53 8.39 3idyA1 ASN 88 HA -0.01 0.04 0.37 -0.75 4.76 4.40 3idyA1 ASN 88 HB2 -0.01 -0.05 -0.49 -0.04 2.88 2.29 3idyA1 ASN 88 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 3idyA1 ASN 88 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 3idyA1 ASN 88 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 3idyA1 VAL 89 H -0.02 0.02 -1.14 -0.55 8.24 6.55 3idyA1 VAL 89 HA -0.02 0.07 0.48 -0.75 4.13 3.90 3idyA1 VAL 89 HB -0.02 -0.08 -0.12 -0.04 2.12 1.86 3idyA1 VAL 89 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.63 3idyA1 VAL 89 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.93 3idyA1 THR 90 H -0.04 0.17 0.17 -0.55 8.28 8.04 3idyA1 THR 90 HA -0.07 0.32 0.93 -0.75 4.39 4.81 3idyA1 THR 90 HB -0.06 -0.00 -0.12 -0.04 4.32 4.10 3idyA1 THR 90 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.99 3idyA1 GLU 91 H -0.19 0.25 0.17 -0.55 8.60 8.28 3idyA1 GLU 91 HA -0.14 0.20 0.89 -0.75 4.29 4.48 3idyA1 GLU 91 HB2 -0.36 -0.01 -0.05 -0.04 2.09 1.63 3idyA1 GLU 91 HB3 -0.40 0.06 -0.04 -0.04 1.99 1.57 3idyA1 GLU 91 HG2 -0.10 0.04 -0.30 -0.04 2.34 1.94 3idyA1 GLU 91 HG3 -0.11 0.01 -0.13 -0.04 2.34 2.07 3idyA1 ASN 92 H -0.18 0.17 0.12 -0.55 8.53 8.10 3idyA1 ASN 92 HA -0.10 0.19 0.91 -0.75 4.76 5.01 3idyA1 ASN 92 HB2 -0.04 -0.03 0.12 -0.04 2.88 2.89 3idyA1 ASN 92 HB3 0.02 0.04 -0.07 -0.04 2.79 2.73 3idyA1 ASN 92 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 3idyA1 ASN 92 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 3idyA1 PHE 93 H 0.15 0.72 0.31 -0.55 8.34 8.97 3idyA1 PHE 93 HA 0.14 0.13 0.94 -0.75 4.62 5.08 3idyA1 PHE 93 HB2 0.45 0.08 0.09 -0.04 3.15 3.73 3idyA1 PHE 93 HB3 0.34 0.11 0.08 -0.04 3.06 3.56 3idyA1 PHE 93 HD2 -0.14 -0.00 -0.10 -0.04 7.28 6.99 3idyA1 PHE 93 HE2 -0.12 -0.04 -0.16 -0.04 7.38 7.01 3idyA1 PHE 93 HZ -0.06 -0.06 -0.43 -0.04 7.32 6.73 3idyA1 ASN 94 H 0.38 0.23 0.03 -0.55 8.53 8.61 3idyA1 ASN 94 HA 0.35 0.05 0.48 -0.75 4.76 4.88 3idyA1 ASN 94 HB2 0.17 0.09 -0.09 -0.04 2.88 3.01 3idyA1 ASN 94 HB3 0.15 0.07 0.14 -0.04 2.79 3.11 3idyA1 ASN 94 HD21 0.05 0.02 -0.05 -0.04 7.03 7.00 3idyA1 ASN 94 HD22 0.07 0.04 0.01 -0.04 7.74 7.83 3idyA1 TRP 95 H 0.83 0.23 -0.10 -0.55 7.97 8.39 3idyA1 TRP 95 HA 0.08 0.14 0.32 -0.75 4.62 4.41 3idyA1 TRP 95 HB2 0.09 0.01 0.08 -0.04 3.23 3.37 3idyA1 TRP 95 HB3 0.09 0.26 0.20 -0.04 3.23 3.74 3idyA1 TRP 95 HD1 0.02 -0.11 -0.12 -0.04 7.22 6.98 3idyA1 TRP 95 HE1 -0.06 0.06 0.07 -0.04 10.20 10.23 3idyA1 TRP 95 HE3 0.10 0.03 -0.10 -0.04 7.59 7.58 3idyA1 TRP 95 HZ2 -0.11 -0.01 -0.21 -0.04 7.44 7.07 3idyA1 TRP 95 HZ3 0.01 0.03 -0.26 -0.04 7.13 6.88 3idyA1 TRP 95 HH2 -0.08 -0.02 -0.25 -0.04 7.19 6.80 3idyA1 CYS 96 H -0.20 0.07 -0.27 -0.55 8.50 7.55 3idyA1 CYS 96 HA -0.42 0.14 0.59 -0.75 4.58 4.13 3idyA1 CYS 96 HB2 -0.25 0.01 0.05 -0.04 2.97 2.73 3idyA1 CYS 96 HB3 -0.27 0.02 0.15 -0.04 2.97 2.83 3idyA1 LYS 97 H 0.02 0.39 -0.62 -0.55 8.42 7.66 3idyA1 LYS 97 HA -0.01 0.10 0.52 -0.75 4.32 4.17 3idyA1 LYS 97 HB2 0.04 -0.00 0.10 -0.04 1.87 1.97 3idyA1 LYS 97 HB3 0.03 -0.03 0.19 -0.04 1.79 1.94 3idyA1 LYS 97 HG2 -0.00 0.01 0.08 -0.04 1.46 1.50 3idyA1 LYS 97 HG3 -0.02 0.04 -0.25 -0.04 1.46 1.19 3idyA1 LYS 97 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3idyA1 LYS 97 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3idyA1 LYS 97 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3idyA1 LYS 97 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3idyA1 ASN 98 H 0.01 0.25 -0.13 -0.55 8.53 8.10 3idyA1 ASN 98 HA 0.06 0.14 0.96 -0.75 4.76 5.17 3idyA1 ASN 98 HB2 0.15 0.12 0.00 -0.04 2.88 3.11 3idyA1 ASN 98 HB3 0.09 0.11 0.22 -0.04 2.79 3.17 3idyA1 ASN 98 HD21 0.10 -0.00 0.01 -0.04 7.03 7.10 3idyA1 ASN 98 HD22 0.18 0.09 0.11 -0.04 7.74 8.08 3idyA1 ASP 99 H 0.00 0.26 0.15 -0.55 8.40 8.27 3idyA1 ASP 99 HA -0.03 0.06 0.25 -0.75 4.63 4.16 3idyA1 ASP 99 HB2 -0.01 0.07 0.10 -0.04 2.71 2.83 3idyA1 ASP 99 HB3 -0.03 0.04 0.03 -0.04 2.70 2.71 3idyA1 MET 100 H -0.10 0.10 -0.27 -0.55 8.47 7.65 3idyA1 MET 100 HA -0.38 0.06 0.43 -0.75 4.52 3.88 3idyA1 MET 100 HB2 -0.16 0.05 -0.01 -0.04 2.15 1.99 3idyA1 MET 100 HB3 -0.51 0.05 -0.04 -0.04 2.03 1.49 3idyA1 MET 100 HG2 -0.54 0.02 -0.03 -0.04 2.63 2.05 3idyA1 MET 100 HG3 -0.15 -0.10 0.01 -0.04 2.56 2.28 3idyA1 MET 100 HE3 -0.61 0.01 -0.10 -0.04 2.10 1.36 3idyA1 VAL 101 H -0.06 0.26 -0.21 -0.55 8.24 7.69 3idyA1 VAL 101 HA -0.10 0.06 0.22 -0.75 4.13 3.55 3idyA1 VAL 101 HB 0.00 0.15 0.13 -0.04 2.12 2.36 3idyA1 VAL 101 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 3idyA1 VAL 101 HG23 0.12 0.00 -0.07 -0.04 0.95 0.97 3idyA1 GLU 102 H -0.06 0.15 -0.22 -0.55 8.60 7.93 3idyA1 GLU 102 HA 0.02 0.04 0.40 -0.75 4.29 3.99 3idyA1 GLU 102 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.14 3idyA1 GLU 102 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 3idyA1 GLU 102 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 3idyA1 GLU 102 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 3idyA1 GLN 103 H -0.10 0.60 -0.02 -0.55 8.47 8.41 3idyA1 GLN 103 HA -0.08 -0.02 0.46 -0.75 4.36 3.96 3idyA1 GLN 103 HB2 -0.05 0.02 0.20 -0.04 2.15 2.28 3idyA1 GLN 103 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 3idyA1 GLN 103 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.32 3idyA1 GLN 103 HG3 -0.05 0.24 0.10 -0.04 2.39 2.64 3idyA1 GLN 103 HE21 0.03 -0.01 -0.09 -0.04 6.97 6.85 3idyA1 GLN 103 HE22 -0.04 -0.06 -0.22 -0.04 7.69 7.34 3idyA1 MET 104 H -0.26 0.69 0.06 -0.55 8.47 8.42 3idyA1 MET 104 HA -0.36 -0.07 0.21 -0.75 4.52 3.55 3idyA1 MET 104 HB2 -0.69 0.07 -0.03 -0.04 2.15 1.46 3idyA1 MET 104 HB3 -1.56 -0.00 -0.08 -0.04 2.03 0.35 3idyA1 MET 104 HG2 -0.23 -0.05 0.02 -0.04 2.63 2.34 3idyA1 MET 104 HG3 -0.27 -0.08 -0.12 -0.04 2.56 2.05 3idyA1 MET 104 HE3 0.14 0.00 -0.09 -0.04 2.10 2.11 3idyA1 HIS 105 H -0.36 0.16 -0.93 -0.55 8.41 6.74 3idyA1 HIS 105 HA -0.50 0.07 0.54 -0.75 4.63 3.99 3idyA1 HIS 105 HB2 -0.38 -0.07 0.02 -0.04 3.26 2.79 3idyA1 HIS 105 HB3 -0.18 0.08 0.17 -0.04 3.20 3.22 3idyA1 HIS 105 HD2 0.40 0.07 0.02 -0.04 6.97 7.41 3idyA1 HIS 105 HE1 0.08 -0.06 -0.02 -0.04 7.75 7.71 3idyA1 GLU 106 H -0.16 0.44 0.20 -0.55 8.60 8.53 3idyA1 GLU 106 HA -0.25 -0.02 0.60 -0.75 4.29 3.87 3idyA1 GLU 106 HB2 -0.09 0.02 0.25 -0.04 2.09 2.22 3idyA1 GLU 106 HB3 -0.08 -0.07 0.02 -0.04 1.99 1.81 3idyA1 GLU 106 HG2 -0.06 -0.08 0.04 -0.04 2.34 2.20 3idyA1 GLU 106 HG3 -0.13 -0.01 0.07 -0.04 2.34 2.22 3idyA1 ASP 107 H -0.11 0.28 0.04 -0.55 8.40 8.07 3idyA1 ASP 107 HA -0.03 0.03 0.54 -0.75 4.63 4.41 3idyA1 ASP 107 HB2 -0.07 0.06 -0.05 -0.04 2.71 2.60 3idyA1 ASP 107 HB3 -0.04 -0.15 0.13 -0.04 2.70 2.60 3idyA1 ILE 108 H -0.01 -0.06 0.03 -0.55 8.25 7.65 3idyA1 ILE 108 HA 0.02 -0.12 0.40 -0.75 4.18 3.73 3idyA1 ILE 108 HB -0.01 0.62 0.11 -0.04 1.89 2.57 3idyA1 ILE 108 HG12 -0.08 -0.22 -0.24 -0.04 1.49 0.90 3idyA1 ILE 108 HG13 -0.30 0.07 -0.03 -0.04 1.21 0.90 3idyA1 ILE 108 HG23 0.35 -0.04 -0.16 -0.04 0.93 1.04 3idyA1 ILE 108 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 3idyA1 CYS 109 H 0.04 0.05 0.11 -0.55 8.50 8.15 3idyA1 CYS 109 HA 0.12 0.26 0.79 -0.75 4.58 5.01 3idyA1 CYS 109 HB2 0.07 -0.01 0.01 -0.04 2.97 3.00 3idyA1 CYS 109 HB3 0.18 -0.17 0.16 -0.04 2.97 3.10 3idyA1 SER 110 H 0.04 0.01 0.13 -0.55 8.46 8.11 3idyA1 SER 110 HA -0.23 0.25 0.48 -0.75 4.49 4.24 3idyA1 SER 110 HB2 -0.35 -0.15 0.15 -0.04 3.95 3.55 3idyA1 SER 110 HB3 -1.39 0.06 -0.06 -0.04 3.93 2.50 3idyA1 LEU 111 H -0.02 -0.07 0.04 -0.55 8.37 7.78 3idyA1 LEU 111 HA 0.22 -0.09 0.39 -0.75 4.35 4.12 3idyA1 LEU 111 HB2 -0.15 0.34 0.13 -0.04 1.64 1.92 3idyA1 LEU 111 HB3 -0.07 -0.02 -0.04 -0.04 1.64 1.48 3idyA1 LEU 111 HG -0.07 -0.03 -0.60 -0.04 1.64 0.90 3idyA1 LEU 111 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.73 3idyA1 LEU 111 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.59 3idyA1 TRP 112 H 0.62 0.12 0.13 -0.55 7.97 8.29 3idyA1 TRP 112 HA 0.11 0.36 0.95 -0.75 4.62 5.28 3idyA1 TRP 112 HB2 0.20 -0.09 0.01 -0.04 3.23 3.31 3idyA1 TRP 112 HB3 0.33 0.01 -0.19 -0.04 3.23 3.34 3idyA1 TRP 112 HD1 0.08 0.03 -0.63 -0.04 7.22 6.66 3idyA1 TRP 112 HE1 -0.03 0.05 -0.19 -0.04 10.20 9.99 3idyA1 TRP 112 HE3 0.08 -0.03 -0.03 -0.04 7.59 7.57 3idyA1 TRP 112 HZ2 -0.10 -0.01 -0.08 -0.04 7.44 7.22 3idyA1 TRP 112 HZ3 -0.19 -0.02 0.03 -0.04 7.13 6.91 3idyA1 TRP 112 HH2 -0.12 -0.04 0.04 -0.04 7.19 7.02 3idyA1 ASP 113 H 0.19 0.67 0.25 -0.55 8.40 8.96 3idyA1 ASP 113 HA 0.12 0.11 0.96 -0.75 4.63 5.07 3idyA1 ASP 113 HB2 0.04 -0.02 -0.04 -0.04 2.71 2.65 3idyA1 ASP 113 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 3idyA1 GLN 114 H -0.21 0.07 0.14 -0.55 8.47 7.93 3idyA1 GLN 114 HA -0.73 0.16 0.58 -0.75 4.36 3.61 3idyA1 GLN 114 HB2 -0.20 -0.03 0.06 -0.04 2.15 1.93 3idyA1 GLN 114 HB3 -0.32 0.03 0.01 -0.04 2.02 1.70 3idyA1 GLN 114 HG2 -1.19 0.01 -0.03 -0.04 2.40 1.15 3idyA1 GLN 114 HG3 -0.26 -0.03 0.08 -0.04 2.39 2.15 3idyA1 GLN 114 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 3idyA1 GLN 114 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 3idyA1 SER 115 H -0.18 0.53 0.34 -0.55 8.46 8.61 3idyA1 SER 115 HA -0.06 0.09 0.91 -0.75 4.49 4.68 3idyA1 SER 115 HB2 -0.03 0.04 -0.20 -0.04 3.95 3.73 3idyA1 SER 115 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.87 3idyA1 LEU 116 H -0.04 0.17 0.15 -0.55 8.37 8.11 3idyA1 LEU 116 HA -0.03 0.23 0.96 -0.75 4.35 4.76 3idyA1 LEU 116 HB2 -0.02 -0.03 0.17 -0.04 1.64 1.71 3idyA1 LEU 116 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 3idyA1 LEU 116 HG -0.04 -0.07 -0.12 -0.04 1.64 1.37 3idyA1 LEU 116 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 3idyA1 LEU 116 HD23 -0.03 0.04 0.02 -0.04 0.89 0.88 3idyA1 LYS 117 H -0.01 0.32 0.08 -0.55 8.42 8.25 3idyA1 LYS 117 HA -0.01 0.19 0.89 -0.75 4.32 4.63 3idyA1 LYS 117 HB2 -0.00 0.01 0.19 -0.04 1.87 2.03 3idyA1 LYS 117 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 3idyA1 LYS 117 HG2 -0.01 0.03 -0.44 -0.04 1.46 1.01 3idyA1 LYS 117 HG3 -0.00 0.07 -0.15 -0.04 1.46 1.33 3idyA1 LYS 117 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 3idyA1 LYS 117 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 3idyA1 LYS 117 HE2 0.01 0.01 -0.11 -0.04 2.99 2.85 3idyA1 LYS 117 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 3idyA1 PRO 118 HA -0.00 0.04 0.38 -0.51 4.44 4.34 3idyA1 PRO 118 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 3idyA1 PRO 118 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.97 3idyA1 PRO 118 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 3idyA1 PRO 118 HG3 -0.01 0.00 -0.07 -0.04 2.03 1.92 3idyA1 PRO 118 HD2 -0.00 0.08 0.13 -0.04 3.68 3.84 3idyA1 PRO 118 HD3 -0.01 0.42 -0.21 -0.04 3.65 3.81 3idyA1 CYS 119 H -0.00 0.04 0.18 -0.55 8.50 8.18 3idyA1 CYS 119 HA -0.00 0.20 0.65 -0.75 4.58 4.67 3idyA1 CYS 119 HB2 0.00 -0.01 0.15 -0.04 2.97 3.08 3idyA1 CYS 119 HB3 0.00 0.10 -0.04 -0.04 2.97 2.99 3idyA1 VAL 120 H 0.00 0.26 0.18 -0.55 8.24 8.13 3idyA1 VAL 120 HA 0.00 0.10 0.95 -0.75 4.13 4.42 3idyA1 VAL 120 HB 0.00 0.06 -0.08 -0.04 2.12 2.06 3idyA1 VAL 120 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 3idyA1 VAL 120 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.75 3idyA1 LYS 121 H 0.00 0.86 0.35 -0.55 8.42 9.07 3idyA1 LYS 121 HA 0.00 0.15 0.92 -0.75 4.32 4.64 3idyA1 LYS 121 HB2 0.00 0.00 0.15 -0.04 1.87 1.98 3idyA1 LYS 121 HB3 0.00 0.00 0.00 -0.04 1.79 1.76 3idyA1 LYS 121 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 3idyA1 LYS 121 HG3 0.00 -0.06 -0.22 -0.04 1.46 1.13 3idyA1 LYS 121 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 3idyA1 LYS 121 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 3idyA1 LYS 121 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3idyA1 LYS 121 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 3idyA1 LEU 122 H 0.00 0.23 0.05 -0.55 8.37 8.10 3idyA1 LEU 122 HA 0.00 0.29 1.05 -0.75 4.35 4.94 3idyA1 LEU 122 HB2 0.00 -0.02 -0.09 -0.04 1.64 1.49 3idyA1 LEU 122 HB3 0.00 -0.04 -0.06 -0.04 1.64 1.50 3idyA1 LEU 122 HG 0.00 0.02 -0.26 -0.04 1.64 1.36 3idyA1 LEU 122 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 3idyA1 LEU 122 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 3idyA1 THR 123 H 0.00 0.55 0.14 -0.55 8.28 8.42 3idyA1 THR 123 HA 0.00 0.20 0.85 -0.75 4.39 4.69 3idyA1 THR 123 HB 0.00 0.01 0.04 -0.04 4.32 4.33 3idyA1 THR 123 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 3idyA1 PRO 124 HA 0.00 0.07 0.40 -0.51 4.44 4.40 3idyA1 PRO 124 HB2 0.00 -0.02 -0.05 -0.04 2.28 2.17 3idyA1 PRO 124 HB3 0.00 0.11 0.06 -0.04 2.02 2.15 3idyA1 PRO 124 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 3idyA1 PRO 124 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 3idyA1 PRO 124 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 3idyA1 PRO 124 HD3 0.00 0.17 0.30 -0.04 3.65 4.08 3idyA1 LEU 125 H 0.00 0.37 -0.10 -0.55 8.37 8.10 3idyA1 LEU 125 HA 0.00 0.19 0.86 -0.75 4.35 4.65 3idyA1 LEU 125 HB2 0.00 -0.05 -0.10 -0.04 1.64 1.46 3idyA1 LEU 125 HB3 0.00 -0.10 0.02 -0.04 1.64 1.52 3idyA1 LEU 125 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 3idyA1 LEU 125 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 3idyA1 LEU 125 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 3idyA1 CYS 126 H 0.00 0.23 0.01 -0.55 8.50 8.20 3idyA1 CYS 126 HA 0.00 0.22 0.91 -0.75 4.58 4.95 3idyA1 CYS 126 HB2 0.00 -0.02 -0.01 -0.04 2.97 2.90 3idyA1 CYS 126 HB3 0.00 0.10 -0.14 -0.04 2.97 2.89 3idyA1 VAL 127 H 0.00 0.35 0.12 -0.55 8.24 8.17 3idyA1 VAL 127 HA 0.00 0.24 0.72 -0.75 4.13 4.33 3idyA1 VAL 127 HB 0.00 0.01 -0.04 -0.04 2.12 2.05 3idyA1 VAL 127 HG13 0.00 0.03 0.18 -0.04 0.97 1.14 3idyA1 VAL 127 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 3idyA1 SER 195 HA 0.00 -0.03 0.26 -0.75 4.49 3.97 3idyA1 SER 195 HB2 0.00 0.02 0.05 -0.04 3.95 3.97 3idyA1 SER 195 HB3 0.00 0.07 0.35 -0.04 3.93 4.31 3idyA1 CYS 196 H 0.00 0.21 0.01 -0.55 8.50 8.17 3idyA1 CYS 196 HA 0.00 0.14 0.72 -0.75 4.58 4.69 3idyA1 CYS 196 HB2 0.00 0.01 -0.00 -0.04 2.97 2.94 3idyA1 CYS 196 HB3 0.00 0.02 0.15 -0.04 2.97 3.10 3idyA1 ASN 197 H 0.00 0.21 -0.45 -0.55 8.53 7.74 3idyA1 ASN 197 HA 0.00 0.03 0.27 -0.75 4.76 4.31 3idyA1 ASN 197 HB2 0.00 -0.02 0.11 -0.04 2.88 2.93 3idyA1 ASN 197 HB3 0.00 -0.00 -0.02 -0.04 2.79 2.73 3idyA1 ASN 197 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 3idyA1 ASN 197 HD22 0.00 -0.00 0.01 -0.04 7.74 7.70 3idyA1 THR 198 H 0.00 0.11 -0.05 -0.55 8.28 7.79 3idyA1 THR 198 HA 0.00 0.22 0.59 -0.75 4.39 4.45 3idyA1 THR 198 HB 0.00 -0.05 0.16 -0.04 4.32 4.39 3idyA1 THR 198 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 3idyA1 SER 199 H 0.00 0.19 0.07 -0.55 8.46 8.18 3idyA1 SER 199 HA 0.00 -0.01 0.55 -0.75 4.49 4.27 3idyA1 SER 199 HB2 0.00 0.24 -0.17 -0.04 3.95 3.98 3idyA1 SER 199 HB3 0.00 -0.04 -0.19 -0.04 3.93 3.66 3idyA1 VAL 200 H 0.00 0.70 0.16 -0.55 8.24 8.55 3idyA1 VAL 200 HA 0.00 0.13 0.82 -0.75 4.13 4.33 3idyA1 VAL 200 HB 0.00 0.04 0.19 -0.04 2.12 2.31 3idyA1 VAL 200 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 3idyA1 VAL 200 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 3idyA1 ILE 201 H 0.00 0.20 0.18 -0.55 8.25 8.07 3idyA1 ILE 201 HA 0.00 0.18 0.97 -0.75 4.18 4.58 3idyA1 ILE 201 HB 0.00 -0.01 -0.00 -0.04 1.89 1.83 3idyA1 ILE 201 HG12 0.00 0.05 -0.18 -0.04 1.49 1.31 3idyA1 ILE 201 HG13 0.00 -0.02 -0.13 -0.04 1.21 1.03 3idyA1 ILE 201 HG23 0.00 0.00 0.07 -0.04 0.93 0.97 3idyA1 ILE 201 HD13 0.00 -0.01 -0.43 -0.04 0.88 0.40 3idyA1 THR 202 H 0.00 0.78 0.39 -0.55 8.28 8.90 3idyA1 THR 202 HA 0.00 0.13 0.90 -0.75 4.39 4.66 3idyA1 THR 202 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 3idyA1 THR 202 HG23 0.00 0.06 -0.20 -0.04 1.22 1.03 3idyA1 GLN 203 H 0.00 0.17 0.18 -0.55 8.47 8.28 3idyA1 GLN 203 HA 0.00 0.13 1.00 -0.75 4.36 4.74 3idyA1 GLN 203 HB2 -0.00 0.07 0.10 -0.04 2.15 2.28 3idyA1 GLN 203 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 3idyA1 GLN 203 HG2 -0.00 -0.02 0.16 -0.04 2.40 2.50 3idyA1 GLN 203 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 3idyA1 GLN 203 HE21 -0.00 0.03 0.06 -0.04 6.97 7.02 3idyA1 GLN 203 HE22 0.00 -0.02 0.13 -0.04 7.69 7.76 3idyA1 ALA 204 H 0.00 0.26 -0.00 -0.55 8.40 8.11 3idyA1 ALA 204 HA 0.00 0.06 0.57 -0.75 4.34 4.23 3idyA1 ALA 204 HB3 0.00 0.05 -0.07 -0.04 1.41 1.34 3idyA1 CYS 205 H -0.00 0.14 -0.03 -0.55 8.50 8.06 3idyA1 CYS 205 HA 0.00 0.13 0.29 -0.75 4.58 4.25 3idyA1 CYS 205 HB2 -0.00 -0.19 0.26 -0.04 2.97 2.99 3idyA1 CYS 205 HB3 0.00 0.15 0.22 -0.04 2.97 3.30 3idyA1 PRO 206 HA -0.00 0.06 0.29 -0.51 4.44 4.28 3idyA1 PRO 206 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 3idyA1 PRO 206 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 3idyA1 PRO 206 HG2 0.00 0.06 0.03 -0.04 2.03 2.09 3idyA1 PRO 206 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 3idyA1 PRO 206 HD2 0.00 0.12 -0.00 -0.04 3.68 3.76 3idyA1 PRO 206 HD3 0.00 -0.04 -0.27 -0.04 3.65 3.30 3idyA1 LYS 207 H 0.00 0.03 -0.18 -0.55 8.42 7.72 3idyA1 LYS 207 HA 0.01 -0.08 0.29 -0.75 4.32 3.79 3idyA1 LYS 207 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 3idyA1 LYS 207 HB3 0.01 0.09 -0.09 -0.04 1.79 1.76 3idyA1 LYS 207 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 3idyA1 LYS 207 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 3idyA1 LYS 207 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3idyA1 LYS 207 HD3 0.01 0.08 -0.03 -0.04 1.68 1.70 3idyA1 LYS 207 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 3idyA1 LYS 207 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3idyA1 VAL 208 H 0.01 0.01 0.15 -0.55 8.24 7.86 3idyA1 VAL 208 HA -0.03 0.26 1.00 -0.75 4.13 4.61 3idyA1 VAL 208 HB -0.02 0.02 0.11 -0.04 2.12 2.19 3idyA1 VAL 208 HG13 0.04 -0.03 0.08 -0.04 0.97 1.01 3idyA1 VAL 208 HG23 -0.12 0.00 -0.07 -0.04 0.95 0.72 3idyA1 SER 209 H -0.03 0.41 0.31 -0.55 8.46 8.61 3idyA1 SER 209 HA 0.11 0.32 1.01 -0.75 4.49 5.18 3idyA1 SER 209 HB2 0.07 0.05 0.11 -0.04 3.95 4.13 3idyA1 SER 209 HB3 0.03 -0.02 -0.03 -0.04 3.93 3.88 3idyA1 PHE 210 H 0.30 0.42 0.10 -0.55 8.34 8.60 3idyA1 PHE 210 HA 0.08 0.25 0.87 -0.75 4.62 5.07 3idyA1 PHE 210 HB2 -0.10 -0.07 -0.10 -0.04 3.15 2.84 3idyA1 PHE 210 HB3 0.13 0.01 -0.18 -0.04 3.06 2.97 3idyA1 PHE 210 HD2 0.07 0.05 -0.31 -0.04 7.28 7.04 3idyA1 PHE 210 HE2 0.02 0.03 -0.09 -0.04 7.38 7.29 3idyA1 PHE 210 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.23 3idyA1 GLU 211 H 0.18 0.69 0.26 -0.55 8.60 9.19 3idyA1 GLU 211 HA 0.23 0.18 0.91 -0.75 4.29 4.86 3idyA1 GLU 211 HB2 0.06 0.00 0.00 -0.04 2.09 2.11 3idyA1 GLU 211 HB3 0.06 0.08 0.03 -0.04 1.99 2.12 3idyA1 GLU 211 HG2 0.06 -0.08 -0.44 -0.04 2.34 1.84 3idyA1 GLU 211 HG3 0.03 -0.03 -0.11 -0.04 2.34 2.19 3idyA1 PRO 212 HA -0.52 0.14 0.49 -0.51 4.44 4.05 3idyA1 PRO 212 HB2 -0.13 0.01 -0.06 -0.04 2.28 2.06 3idyA1 PRO 212 HB3 -0.33 0.10 0.00 -0.04 2.02 1.75 3idyA1 PRO 212 HG2 0.01 0.04 0.04 -0.04 2.03 2.07 3idyA1 PRO 212 HG3 0.14 -0.00 0.01 -0.04 2.03 2.13 3idyA1 PRO 212 HD2 0.04 0.09 0.18 -0.04 3.68 3.95 3idyA1 PRO 212 HD3 0.17 0.13 0.25 -0.04 3.65 4.16 3idyA1 ILE 213 H -0.27 0.68 0.36 -0.55 8.25 8.47 3idyA1 ILE 213 HA -0.05 0.10 0.77 -0.75 4.18 4.25 3idyA1 ILE 213 HB -0.10 0.08 0.11 -0.04 1.89 1.94 3idyA1 ILE 213 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 3idyA1 ILE 213 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 3idyA1 ILE 213 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.75 3idyA1 ILE 213 HD13 0.01 -0.05 -0.31 -0.04 0.88 0.49 3idyA1 PRO 214 HA -0.09 0.14 0.20 -0.51 4.44 4.18 3idyA1 PRO 214 HB2 0.03 -0.04 -0.04 -0.04 2.28 2.18 3idyA1 PRO 214 HB3 -0.09 -0.06 -0.12 -0.04 2.02 1.71 3idyA1 PRO 214 HG2 0.03 -0.02 0.02 -0.04 2.03 2.02 3idyA1 PRO 214 HG3 -0.02 0.08 -0.05 -0.04 2.03 2.00 3idyA1 PRO 214 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 3idyA1 PRO 214 HD3 -0.03 0.36 0.26 -0.04 3.65 4.20 3idyA1 ILE 215 H -0.11 0.78 0.34 -0.55 8.25 8.71 3idyA1 ILE 215 HA -0.01 0.12 0.95 -0.75 4.18 4.49 3idyA1 ILE 215 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 3idyA1 ILE 215 HG12 -0.05 0.14 0.09 -0.04 1.49 1.62 3idyA1 ILE 215 HG13 0.03 0.00 0.11 -0.04 1.21 1.32 3idyA1 ILE 215 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 3idyA1 ILE 215 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 3idyA1 HIS 216 H 0.12 0.18 0.11 -0.55 8.41 8.27 3idyA1 HIS 216 HA -0.04 0.30 0.88 -0.75 4.63 5.02 3idyA1 HIS 216 HB2 -0.04 -0.07 -0.00 -0.04 3.26 3.11 3idyA1 HIS 216 HB3 -0.04 0.05 -0.13 -0.04 3.20 3.04 3idyA1 HIS 216 HD2 -0.01 0.05 -0.21 -0.04 6.97 6.76 3idyA1 HIS 216 HE1 0.04 -0.10 -0.19 -0.04 7.75 7.46 3idyA1 TYR 217 H 0.05 0.18 0.09 -0.55 8.29 8.05 3idyA1 TYR 217 HA -0.06 0.14 0.80 -0.75 4.56 4.69 3idyA1 TYR 217 HB2 -0.13 0.05 0.03 -0.04 3.06 2.98 3idyA1 TYR 217 HB3 -0.17 -0.07 0.12 -0.04 2.98 2.82 3idyA1 TYR 217 HD2 -0.12 -0.02 -0.29 -0.04 7.15 6.68 3idyA1 TYR 217 HE2 -0.08 -0.04 -0.16 -0.04 6.85 6.53 3idyA1 CYS 218 H -0.42 0.20 0.12 -0.55 8.50 7.85 3idyA1 CYS 218 HA -0.05 0.22 1.08 -0.75 4.58 5.08 3idyA1 CYS 218 HB2 -0.17 -0.06 0.06 -0.04 2.97 2.76 3idyA1 CYS 218 HB3 -0.09 0.12 -0.00 -0.04 2.97 2.97 3idyA1 ALA 219 H 0.02 0.59 0.25 -0.55 8.40 8.72 3idyA1 ALA 219 HA 0.09 -0.03 0.37 -0.75 4.34 4.02 3idyA1 ALA 219 HB3 0.12 -0.02 -0.12 -0.04 1.41 1.35 3idyA1 PRO 220 HA -0.06 0.07 0.33 -0.51 4.44 4.28 3idyA1 PRO 220 HB2 -0.16 0.04 -0.11 -0.04 2.28 2.01 3idyA1 PRO 220 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.97 3idyA1 PRO 220 HG2 -0.35 0.00 0.02 -0.04 2.03 1.66 3idyA1 PRO 220 HG3 -0.16 0.06 0.08 -0.04 2.03 1.97 3idyA1 PRO 220 HD2 -0.02 0.04 0.08 -0.04 3.68 3.74 3idyA1 PRO 220 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 3idyA1 ALA 221 H 0.04 0.10 0.14 -0.55 8.40 8.13 3idyA1 ALA 221 HA 0.07 0.11 0.62 -0.75 4.34 4.38 3idyA1 ALA 221 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 3idyA1 GLY 222 H 0.08 0.23 0.25 -0.55 8.43 8.45 3idyA1 GLY 222 HA2 -0.02 0.00 0.36 -0.51 4.01 3.85 3idyA1 GLY 222 HA3 -0.00 0.13 0.69 -0.51 4.01 4.31 3idyA1 PHE 223 H 0.31 0.40 -0.22 -0.55 8.34 8.27 3idyA1 PHE 223 HA 0.02 0.02 1.05 -0.75 4.62 4.96 3idyA1 PHE 223 HB2 0.03 -0.01 -0.13 -0.04 3.15 3.00 3idyA1 PHE 223 HB3 0.05 0.10 0.11 -0.04 3.06 3.27 3idyA1 PHE 223 HD2 0.03 -0.00 -0.55 -0.04 7.28 6.72 3idyA1 PHE 223 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 3idyA1 PHE 223 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 3idyA1 ALA 224 H 0.20 0.73 0.36 -0.55 8.40 9.14 3idyA1 ALA 224 HA 0.11 0.19 0.71 -0.75 4.34 4.60 3idyA1 ALA 224 HB3 0.07 0.00 -0.08 -0.04 1.41 1.37 3idyA1 ILE 225 H 0.11 0.53 0.27 -0.55 8.25 8.61 3idyA1 ILE 225 HA 0.15 0.19 1.07 -0.75 4.18 4.84 3idyA1 ILE 225 HB 0.12 0.11 -0.02 -0.04 1.89 2.06 3idyA1 ILE 225 HG12 0.14 -0.04 -0.20 -0.04 1.49 1.34 3idyA1 ILE 225 HG13 0.13 -0.07 -0.27 -0.04 1.21 0.96 3idyA1 ILE 225 HG23 0.17 -0.02 -0.24 -0.04 0.93 0.81 3idyA1 ILE 225 HD13 0.09 -0.02 -0.33 -0.04 0.88 0.58 3idyA1 LEU 226 H 0.20 0.74 0.38 -0.55 8.37 9.15 3idyA1 LEU 226 HA 0.15 0.27 1.00 -0.75 4.35 5.01 3idyA1 LEU 226 HB2 0.33 -0.00 0.13 -0.04 1.64 2.05 3idyA1 LEU 226 HB3 0.25 -0.01 -0.04 -0.04 1.64 1.80 3idyA1 LEU 226 HG 0.11 -0.04 -0.15 -0.04 1.64 1.52 3idyA1 LEU 226 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.78 3idyA1 LEU 226 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 3idyA1 LYS 227 H 0.12 0.53 0.29 -0.55 8.42 8.81 3idyA1 LYS 227 HA -0.16 0.42 1.06 -0.75 4.32 4.89 3idyA1 LYS 227 HB2 0.14 -0.01 -0.17 -0.04 1.87 1.78 3idyA1 LYS 227 HB3 0.05 -0.10 -0.00 -0.04 1.79 1.70 3idyA1 LYS 227 HG2 -0.09 -0.01 -0.45 -0.04 1.46 0.86 3idyA1 LYS 227 HG3 -0.32 0.08 -0.07 -0.04 1.46 1.11 3idyA1 LYS 227 HD2 0.16 -0.02 -0.11 -0.04 1.69 1.68 3idyA1 LYS 227 HD3 0.04 -0.05 -0.14 -0.04 1.68 1.49 3idyA1 LYS 227 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.85 3idyA1 LYS 227 HE3 -0.12 0.04 -0.07 -0.04 2.99 2.80 3idyA1 CYS 228 H -0.41 0.58 0.29 -0.55 8.50 8.40 3idyA1 CYS 228 HA -0.06 0.09 0.76 -0.75 4.58 4.62 3idyA1 CYS 228 HB2 -0.68 0.06 0.12 -0.04 2.97 2.43 3idyA1 CYS 228 HB3 -0.31 0.03 0.11 -0.04 2.97 2.76 3idyA1 ASN 229 H -0.07 0.46 0.30 -0.55 8.53 8.67 3idyA1 ASN 229 HA -0.06 0.25 0.81 -0.75 4.76 5.01 3idyA1 ASN 229 HB2 -0.03 -0.00 -0.08 -0.04 2.88 2.73 3idyA1 ASN 229 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.72 3idyA1 ASN 229 HD21 -0.00 0.00 -0.15 -0.04 7.03 6.84 3idyA1 ASN 229 HD22 -0.01 -0.02 -0.14 -0.04 7.74 7.52 3idyA1 ASN 230 H -0.08 0.04 0.07 -0.55 8.53 8.01 3idyA1 ASN 230 HA -0.01 0.03 0.52 -0.75 4.76 4.55 3idyA1 ASN 230 HB2 -0.06 -0.05 0.17 -0.04 2.88 2.90 3idyA1 ASN 230 HB3 -0.04 -0.00 0.13 -0.04 2.79 2.84 3idyA1 ASN 230 HD21 0.09 0.09 -0.07 -0.04 7.03 7.10 3idyA1 ASN 230 HD22 0.09 -0.01 0.00 -0.04 7.74 7.78 3idyA1 LYS 231 H 0.01 0.14 0.23 -0.55 8.42 8.24 3idyA1 LYS 231 HA 0.02 0.13 0.14 -0.75 4.32 3.85 3idyA1 LYS 231 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.88 3idyA1 LYS 231 HB3 -0.00 -0.08 0.15 -0.04 1.79 1.82 3idyA1 LYS 231 HG2 -0.01 0.12 0.09 -0.04 1.46 1.63 3idyA1 LYS 231 HG3 -0.00 -0.02 0.16 -0.04 1.46 1.56 3idyA1 LYS 231 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 3idyA1 LYS 231 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3idyA1 LYS 231 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 3idyA1 LYS 231 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 3idyA1 THR 232 H 0.04 -0.02 -0.59 -0.55 8.28 7.17 3idyA1 THR 232 HA -0.02 0.27 0.85 -0.75 4.39 4.74 3idyA1 THR 232 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 3idyA1 THR 232 HG23 -0.05 0.03 0.04 -0.04 1.22 1.20 3idyA1 PHE 233 H 0.16 0.33 -0.13 -0.55 8.34 8.14 3idyA1 PHE 233 HA -0.04 0.03 0.48 -0.75 4.62 4.34 3idyA1 PHE 233 HB2 -0.01 0.03 0.07 -0.04 3.15 3.20 3idyA1 PHE 233 HB3 0.02 0.07 -0.02 -0.04 3.06 3.08 3idyA1 PHE 233 HD2 -0.04 0.07 -0.06 -0.04 7.28 7.21 3idyA1 PHE 233 HE2 -0.03 0.15 -0.20 -0.04 7.38 7.26 3idyA1 PHE 233 HZ 0.28 0.18 -0.44 -0.04 7.32 7.30 3idyA1 ASN 234 H -0.78 0.11 0.11 -0.55 8.53 7.42 3idyA1 ASN 234 HA -0.50 0.30 0.87 -0.75 4.76 4.67 3idyA1 ASN 234 HB2 -0.16 -0.04 0.20 -0.04 2.88 2.84 3idyA1 ASN 234 HB3 -0.16 0.09 0.03 -0.04 2.79 2.71 3idyA1 ASN 234 HD21 0.00 0.00 0.05 -0.04 7.03 7.04 3idyA1 ASN 234 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 3idyA1 GLY 235 H -2.62 0.06 -0.18 -0.55 8.43 5.14 3idyA1 GLY 235 HA2 -0.77 0.13 0.28 -0.51 4.01 3.14 3idyA1 GLY 235 HA3 -1.60 0.14 0.72 -0.51 4.01 2.76 3idyA1 THR 236 H -0.06 0.28 -0.14 -0.55 8.28 7.80 3idyA1 THR 236 HA 0.29 0.30 0.76 -0.75 4.39 4.99 3idyA1 THR 236 HB 0.16 0.02 0.10 -0.04 4.32 4.56 3idyA1 THR 236 HG23 0.14 0.02 0.01 -0.04 1.22 1.34 3idyA1 GLY 237 H 0.25 0.41 0.31 -0.55 8.43 8.85 3idyA1 GLY 237 HA2 0.15 -0.00 0.35 -0.51 4.01 4.00 3idyA1 GLY 237 HA3 0.23 0.22 0.89 -0.51 4.01 4.84 3idyA1 PRO 238 HA -0.04 0.44 0.88 -0.51 4.44 5.21 3idyA1 PRO 238 HB2 0.00 -0.01 -0.07 -0.04 2.28 2.17 3idyA1 PRO 238 HB3 -0.02 0.05 -0.05 -0.04 2.02 1.96 3idyA1 PRO 238 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 3idyA1 PRO 238 HG3 0.04 0.02 0.03 -0.04 2.03 2.07 3idyA1 PRO 238 HD2 0.11 0.12 0.24 -0.04 3.68 4.10 3idyA1 PRO 238 HD3 0.10 0.07 0.25 -0.04 3.65 4.03 3idyA1 CYS 239 H -0.17 0.35 0.24 -0.55 8.50 8.37 3idyA1 CYS 239 HA -0.11 0.11 0.84 -0.75 4.58 4.66 3idyA1 CYS 239 HB2 -0.11 0.07 0.03 -0.04 2.97 2.92 3idyA1 CYS 239 HB3 -0.04 0.01 0.03 -0.04 2.97 2.94 3idyA1 THR 240 H -0.04 0.15 0.15 -0.55 8.28 7.99 3idyA1 THR 240 HA -0.03 0.19 0.53 -0.75 4.39 4.32 3idyA1 THR 240 HB -0.01 0.02 0.09 -0.04 4.32 4.37 3idyA1 THR 240 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.14 3idyA1 ASN 241 H -0.05 -0.01 -0.17 -0.55 8.53 7.76 3idyA1 ASN 241 HA -0.02 0.25 0.83 -0.75 4.76 5.07 3idyA1 ASN 241 HB2 -0.02 0.05 -0.08 -0.04 2.88 2.78 3idyA1 ASN 241 HB3 -0.03 -0.18 0.09 -0.04 2.79 2.63 3idyA1 ASN 241 HD21 -0.01 0.05 -0.07 -0.04 7.03 6.95 3idyA1 ASN 241 HD22 -0.01 -0.04 -0.09 -0.04 7.74 7.56 3idyA1 VAL 242 H -0.01 0.37 0.13 -0.55 8.24 8.17 3idyA1 VAL 242 HA 0.02 0.26 1.09 -0.75 4.13 4.74 3idyA1 VAL 242 HB -0.01 0.10 -0.04 -0.04 2.12 2.12 3idyA1 VAL 242 HG13 0.04 -0.04 -0.18 -0.04 0.97 0.75 3idyA1 VAL 242 HG23 -0.00 -0.04 -0.27 -0.04 0.95 0.60 3idyA1 SER 243 H 0.04 0.60 0.37 -0.55 8.46 8.93 3idyA1 SER 243 HA 0.02 0.06 0.95 -0.75 4.49 4.77 3idyA1 SER 243 HB2 0.04 -0.00 -0.04 -0.04 3.95 3.90 3idyA1 SER 243 HB3 0.03 0.05 -0.04 -0.04 3.93 3.93 3idyA1 THR 244 H 0.04 0.30 0.06 -0.55 8.28 8.12 3idyA1 THR 244 HA 0.08 0.31 1.05 -0.75 4.39 5.08 3idyA1 THR 244 HB 0.03 0.14 0.21 -0.04 4.32 4.67 3idyA1 THR 244 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.05 3idyA1 VAL 245 H 0.10 0.57 0.24 -0.55 8.24 8.60 3idyA1 VAL 245 HA 0.05 0.19 1.01 -0.75 4.13 4.63 3idyA1 VAL 245 HB 0.08 -0.00 0.07 -0.04 2.12 2.23 3idyA1 VAL 245 HG13 0.08 0.00 -0.09 -0.04 0.97 0.92 3idyA1 VAL 245 HG23 0.18 -0.02 -0.14 -0.04 0.95 0.92 3idyA1 GLN 246 H 0.03 0.18 0.21 -0.55 8.47 8.34 3idyA1 GLN 246 HA 0.04 0.11 0.74 -0.75 4.36 4.50 3idyA1 GLN 246 HB2 -0.00 0.03 0.08 -0.04 2.15 2.21 3idyA1 GLN 246 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 3idyA1 GLN 246 HG2 0.02 0.03 0.03 -0.04 2.40 2.44 3idyA1 GLN 246 HG3 0.02 -0.07 0.05 -0.04 2.39 2.35 3idyA1 GLN 246 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 3idyA1 GLN 246 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 3idyA1 CYS 247 H 0.03 0.12 0.03 -0.55 8.50 8.14 3idyA1 CYS 247 HA 0.01 0.25 0.97 -0.75 4.58 5.06 3idyA1 CYS 247 HB2 -0.03 -0.07 -0.02 -0.04 2.97 2.81 3idyA1 CYS 247 HB3 0.02 0.16 -0.11 -0.04 2.97 3.00 3idyA1 THR 248 H -0.04 0.55 0.22 -0.55 8.28 8.46 3idyA1 THR 248 HA -0.43 0.04 0.50 -0.75 4.39 3.75 3idyA1 THR 248 HB -0.82 -0.04 0.14 -0.04 4.32 3.56 3idyA1 THR 248 HG23 -0.58 0.05 0.04 -0.04 1.22 0.69 3idyA1 HIS 249 H -0.04 0.06 0.08 -0.55 8.41 7.96 3idyA1 HIS 249 HA 0.18 0.12 0.39 -0.75 4.63 4.57 3idyA1 HIS 249 HB2 0.08 -0.06 0.12 -0.04 3.26 3.37 3idyA1 HIS 249 HB3 0.16 0.01 0.07 -0.04 3.20 3.39 3idyA1 HIS 249 HD2 0.00 0.20 -0.47 -0.04 6.97 6.66 3idyA1 HIS 249 HE1 0.15 0.26 0.05 -0.04 7.75 8.17 3idyA1 GLY 250 H 0.21 0.11 0.05 -0.55 8.43 8.26 3idyA1 GLY 250 HA2 -0.80 0.14 0.37 -0.51 4.01 3.22 3idyA1 GLY 250 HA3 -0.11 0.00 0.25 -0.51 4.01 3.63 3idyA1 ILE 251 H -0.25 0.64 0.26 -0.55 8.25 8.35 3idyA1 ILE 251 HA 0.02 0.13 0.79 -0.75 4.18 4.36 3idyA1 ILE 251 HB 0.03 0.11 0.17 -0.04 1.89 2.15 3idyA1 ILE 251 HG12 0.02 0.01 -0.14 -0.04 1.49 1.34 3idyA1 ILE 251 HG13 -0.38 0.03 -0.26 -0.04 1.21 0.56 3idyA1 ILE 251 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.65 3idyA1 ILE 251 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 3idyA1 ARG 252 H -0.06 0.24 0.07 -0.55 8.46 8.16 3idyA1 ARG 252 HA -0.11 0.27 0.82 -0.75 4.34 4.57 3idyA1 ARG 252 HB2 -0.08 0.06 0.17 -0.04 1.90 2.02 3idyA1 ARG 252 HB3 -0.11 0.01 -0.04 -0.04 1.80 1.61 3idyA1 ARG 252 HG2 -0.08 0.06 -0.38 -0.04 1.67 1.23 3idyA1 ARG 252 HG3 -0.05 -0.06 -0.26 -0.04 1.67 1.25 3idyA1 ARG 252 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 3idyA1 ARG 252 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 3idyA1 PRO 253 HA -0.34 -0.05 0.18 -0.51 4.44 3.72 3idyA1 PRO 253 HB2 -0.04 -0.08 -0.10 -0.04 2.28 2.02 3idyA1 PRO 253 HB3 0.06 0.02 -0.08 -0.04 2.02 1.98 3idyA1 PRO 253 HG2 0.09 0.20 -0.01 -0.04 2.03 2.26 3idyA1 PRO 253 HG3 0.27 -0.02 -0.04 -0.04 2.03 2.21 3idyA1 PRO 253 HD2 -0.13 0.23 0.23 -0.04 3.68 3.97 3idyA1 PRO 253 HD3 -0.03 0.44 0.14 -0.04 3.65 4.15 3idyA1 VAL 254 H -0.26 0.16 0.04 -0.55 8.24 7.64 3idyA1 VAL 254 HA -0.08 0.05 0.74 -0.75 4.13 4.09 3idyA1 VAL 254 HB -0.13 0.06 0.08 -0.04 2.12 2.09 3idyA1 VAL 254 HG13 -0.07 -0.04 -0.15 -0.04 0.97 0.67 3idyA1 VAL 254 HG23 -0.07 0.07 -0.22 -0.04 0.95 0.69 3idyA1 VAL 255 H -0.06 0.10 0.08 -0.55 8.24 7.81 3idyA1 VAL 255 HA -0.07 0.07 0.57 -0.75 4.13 3.95 3idyA1 VAL 255 HB -0.13 -0.09 0.08 -0.04 2.12 1.94 3idyA1 VAL 255 HG13 -0.13 0.01 -0.08 -0.04 0.97 0.73 3idyA1 VAL 255 HG23 0.12 0.03 0.03 -0.04 0.95 1.09 3idyA1 SER 256 H -0.06 0.20 0.25 -0.55 8.46 8.30 3idyA1 SER 256 HA -0.23 0.21 0.57 -0.75 4.49 4.29 3idyA1 SER 256 HB2 0.11 0.07 0.24 -0.04 3.95 4.33 3idyA1 SER 256 HB3 -0.03 0.06 -0.20 -0.04 3.93 3.72 3idyA1 SER 257 H 0.26 0.64 0.42 -0.55 8.46 9.23 3idyA1 SER 257 HA 0.17 -0.00 0.87 -0.75 4.49 4.78 3idyA1 SER 257 HB2 0.20 0.24 0.16 -0.04 3.95 4.50 3idyA1 SER 257 HB3 0.33 -0.19 0.10 -0.04 3.93 4.13 3idyA1 GLN 258 H 0.11 0.21 0.08 -0.55 8.47 8.33 3idyA1 GLN 258 HA 0.05 -0.00 0.45 -0.75 4.36 4.11 3idyA1 GLN 258 HB2 0.20 0.17 0.23 -0.04 2.15 2.70 3idyA1 GLN 258 HB3 0.08 -0.07 0.02 -0.04 2.02 2.00 3idyA1 GLN 258 HG2 -0.02 -0.02 -0.20 -0.04 2.40 2.13 3idyA1 GLN 258 HG3 0.13 0.01 -0.40 -0.04 2.39 2.09 3idyA1 GLN 258 HE21 0.10 0.05 -0.84 -0.04 6.97 6.24 3idyA1 GLN 258 HE22 0.08 0.19 -0.58 -0.04 7.69 7.34 3idyA1 LEU 259 H 0.13 0.67 -0.08 -0.55 8.37 8.55 3idyA1 LEU 259 HA 0.04 0.21 1.05 -0.75 4.35 4.90 3idyA1 LEU 259 HB2 -0.51 0.01 0.00 -0.04 1.64 1.10 3idyA1 LEU 259 HB3 -0.18 0.01 -0.08 -0.04 1.64 1.35 3idyA1 LEU 259 HG -0.32 -0.03 -0.12 -0.04 1.64 1.13 3idyA1 LEU 259 HD13 -0.57 -0.01 -0.09 -0.04 0.93 0.22 3idyA1 LEU 259 HD23 0.20 0.05 -0.16 -0.04 0.89 0.95 3idyA1 LEU 260 H 0.02 0.58 -0.02 -0.55 8.37 8.40 3idyA1 LEU 260 HA -0.02 0.16 0.65 -0.75 4.35 4.38 3idyA1 LEU 260 HB2 0.00 -0.15 0.03 -0.04 1.64 1.49 3idyA1 LEU 260 HB3 -0.02 0.10 -0.12 -0.04 1.64 1.56 3idyA1 LEU 260 HG 0.03 -0.09 -0.48 -0.04 1.64 1.06 3idyA1 LEU 260 HD13 0.03 0.01 -0.08 -0.04 0.93 0.86 3idyA1 LEU 260 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.68 3idyA1 LEU 261 H -0.07 0.25 0.07 -0.55 8.37 8.08 3idyA1 LEU 261 HA -0.08 0.21 0.71 -0.75 4.35 4.44 3idyA1 LEU 261 HB2 -0.12 0.08 -0.04 -0.04 1.64 1.51 3idyA1 LEU 261 HB3 -0.15 -0.08 -0.04 -0.04 1.64 1.33 3idyA1 LEU 261 HG -0.09 0.10 -0.29 -0.04 1.64 1.33 3idyA1 LEU 261 HD13 -0.46 0.00 -0.11 -0.04 0.93 0.33 3idyA1 LEU 261 HD23 -0.18 -0.02 -0.34 -0.04 0.89 0.31 3idyA1 ASN 262 H -0.07 0.20 0.24 -0.55 8.53 8.35 3idyA1 ASN 262 HA -0.04 -0.01 0.39 -0.75 4.76 4.34 3idyA1 ASN 262 HB2 -0.07 0.12 -0.14 -0.04 2.88 2.75 3idyA1 ASN 262 HB3 -0.05 0.04 0.19 -0.04 2.79 2.93 3idyA1 ASN 262 HD21 -0.02 0.04 0.00 -0.04 7.03 7.01 3idyA1 ASN 262 HD22 -0.03 0.08 -0.03 -0.04 7.74 7.72 3idyA1 GLY 263 H -0.03 0.04 -0.20 -0.55 8.43 7.69 3idyA1 GLY 263 HA2 -0.02 0.22 0.78 -0.51 4.01 4.48 3idyA1 GLY 263 HA3 -0.02 -0.00 0.05 -0.51 4.01 3.53 3idyA1 SER 264 H 0.02 0.16 0.03 -0.55 8.46 8.12 3idyA1 SER 264 HA -0.04 0.07 0.64 -0.75 4.49 4.41 3idyA1 SER 264 HB2 0.00 0.02 0.09 -0.04 3.95 4.03 3idyA1 SER 264 HB3 -0.10 0.08 -0.02 -0.04 3.93 3.85 3idyA1 LEU 265 H -0.03 0.08 0.11 -0.55 8.37 7.98 3idyA1 LEU 265 HA -0.02 0.17 0.52 -0.75 4.35 4.27 3idyA1 LEU 265 HB2 -0.02 -0.04 0.00 -0.04 1.64 1.53 3idyA1 LEU 265 HB3 -0.02 0.12 -0.09 -0.04 1.64 1.61 3idyA1 LEU 265 HG -0.02 -0.01 -0.05 -0.04 1.64 1.52 3idyA1 LEU 265 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3idyA1 LEU 265 HD23 -0.02 -0.02 -0.30 -0.04 0.89 0.50 3idyA1 ALA 266 H -0.03 0.54 0.13 -0.55 8.40 8.50 3idyA1 ALA 266 HA -0.01 0.02 0.50 -0.75 4.34 4.10 3idyA1 ALA 266 HB3 -0.05 -0.02 -0.04 -0.04 1.41 1.26 3idyA1 GLU 267 H -0.01 0.13 0.17 -0.55 8.60 8.34 3idyA1 GLU 267 HA -0.02 0.13 0.37 -0.75 4.29 4.02 3idyA1 GLU 267 HB2 -0.01 -0.08 0.18 -0.04 2.09 2.14 3idyA1 GLU 267 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 3idyA1 GLU 267 HG2 -0.02 0.10 0.01 -0.04 2.34 2.39 3idyA1 GLU 267 HG3 -0.00 0.03 0.11 -0.04 2.34 2.44 3idyA1 GLU 268 H -0.02 0.09 -0.01 -0.55 8.60 8.11 3idyA1 GLU 268 HA -0.02 0.16 0.67 -0.75 4.29 4.34 3idyA1 GLU 268 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 3idyA1 GLU 268 HB3 -0.02 0.00 0.07 -0.04 1.99 2.00 3idyA1 GLU 268 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.29 3idyA1 GLU 268 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.20 3idyA1 GLU 269 H -0.03 0.06 0.06 -0.55 8.60 8.15 3idyA1 GLU 269 HA -0.04 0.20 0.83 -0.75 4.29 4.53 3idyA1 GLU 269 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 3idyA1 GLU 269 HB3 -0.04 -0.04 0.15 -0.04 1.99 2.01 3idyA1 GLU 269 HG2 -0.03 0.06 -0.06 -0.04 2.34 2.26 3idyA1 GLU 269 HG3 -0.03 -0.07 -0.11 -0.04 2.34 2.09 3idyA1 VAL 270 H -0.06 0.05 0.11 -0.55 8.24 7.80 3idyA1 VAL 270 HA -0.06 0.16 0.43 -0.75 4.13 3.90 3idyA1 VAL 270 HB -0.07 0.01 0.04 -0.04 2.12 2.06 3idyA1 VAL 270 HG13 -0.08 0.00 -0.30 -0.04 0.97 0.56 3idyA1 VAL 270 HG23 -0.09 -0.05 0.03 -0.04 0.95 0.80 3idyA1 VAL 271 H -0.07 0.53 0.31 -0.55 8.24 8.46 3idyA1 VAL 271 HA -0.07 0.17 1.00 -0.75 4.13 4.47 3idyA1 VAL 271 HB -0.14 -0.01 0.14 -0.04 2.12 2.07 3idyA1 VAL 271 HG13 -0.19 0.00 -0.15 -0.04 0.97 0.60 3idyA1 VAL 271 HG23 -0.09 0.05 -0.06 -0.04 0.95 0.80 3idyA1 ILE 272 H -0.02 0.23 0.16 -0.55 8.25 8.08 3idyA1 ILE 272 HA 0.03 0.30 1.01 -0.75 4.18 4.77 3idyA1 ILE 272 HB 0.19 -0.03 -0.04 -0.04 1.89 1.96 3idyA1 ILE 272 HG12 0.03 0.00 0.04 -0.04 1.49 1.52 3idyA1 ILE 272 HG13 0.32 -0.02 -0.28 -0.04 1.21 1.19 3idyA1 ILE 272 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.65 3idyA1 ILE 272 HD13 0.11 0.00 -0.14 -0.04 0.88 0.81 3idyA1 ARG 273 H 0.10 0.48 0.28 -0.55 8.46 8.76 3idyA1 ARG 273 HA 0.16 0.18 0.92 -0.75 4.34 4.84 3idyA1 ARG 273 HB2 0.09 -0.02 0.01 -0.04 1.90 1.94 3idyA1 ARG 273 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 3idyA1 ARG 273 HG2 -0.31 0.11 -0.17 -0.04 1.67 1.25 3idyA1 ARG 273 HG3 -0.24 -0.01 -0.42 -0.04 1.67 0.96 3idyA1 ARG 273 HD2 -0.68 0.01 -0.14 -0.04 3.22 2.36 3idyA1 ARG 273 HD3 -1.41 -0.05 -0.17 -0.04 3.22 1.55 3idyA1 SER 274 H 0.01 0.35 0.19 -0.55 8.46 8.47 3idyA1 SER 274 HA -0.11 0.24 0.59 -0.75 4.49 4.45 3idyA1 SER 274 HB2 -0.74 0.14 -0.22 -0.04 3.95 3.09 3idyA1 SER 274 HB3 -1.84 -0.08 -0.15 -0.04 3.93 1.81 3idyA1 CYS 275 H -0.20 0.27 0.10 -0.55 8.50 8.12 3idyA1 CYS 275 HA -0.20 0.08 0.53 -0.75 4.58 4.23 3idyA1 CYS 275 HB2 -0.20 -0.00 0.11 -0.04 2.97 2.84 3idyA1 CYS 275 HB3 -0.21 0.01 0.12 -0.04 2.97 2.85 3idyA1 ASN 276 H -0.18 0.07 -0.58 -0.55 8.53 7.29 3idyA1 ASN 276 HA 0.03 0.07 0.40 -0.75 4.76 4.51 3idyA1 ASN 276 HB2 -0.02 0.28 -0.07 -0.04 2.88 3.03 3idyA1 ASN 276 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 3idyA1 ASN 276 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 3idyA1 ASN 276 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 3idyA1 PHE 277 H 0.22 0.23 0.05 -0.55 8.34 8.29 3idyA1 PHE 277 HA 0.14 0.14 0.28 -0.75 4.62 4.43 3idyA1 PHE 277 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.15 3idyA1 PHE 277 HB3 0.01 0.09 -0.03 -0.04 3.06 3.09 3idyA1 PHE 277 HD2 0.12 -0.00 -0.02 -0.04 7.28 7.33 3idyA1 PHE 277 HE2 0.06 0.03 -0.09 -0.04 7.38 7.34 3idyA1 PHE 277 HZ 0.01 0.15 -0.30 -0.04 7.32 7.15 3idyA1 THR 278 H 0.15 -0.01 -0.35 -0.55 8.28 7.52 3idyA1 THR 278 HA 0.16 0.17 0.38 -0.75 4.39 4.35 3idyA1 THR 278 HB 0.07 -0.02 -0.04 -0.04 4.32 4.29 3idyA1 THR 278 HG23 0.07 0.00 0.05 -0.04 1.22 1.30 3idyA1 ASP 279 H 0.07 0.30 -0.44 -0.55 8.40 7.78 3idyA1 ASP 279 HA 0.03 0.10 0.83 -0.75 4.63 4.84 3idyA1 ASP 279 HB2 0.02 0.00 0.03 -0.04 2.71 2.72 3idyA1 ASP 279 HB3 0.00 0.11 0.19 -0.04 2.70 2.96 3idyA1 ASN 280 H 0.02 0.17 0.09 -0.55 8.53 8.27 3idyA1 ASN 280 HA 0.02 0.14 0.23 -0.75 4.76 4.40 3idyA1 ASN 280 HB2 -0.05 0.33 0.05 -0.04 2.88 3.16 3idyA1 ASN 280 HB3 -0.02 -0.01 0.04 -0.04 2.79 2.76 3idyA1 ASN 280 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 3idyA1 ASN 280 HD22 -0.01 -0.01 0.11 -0.04 7.74 7.79 3idyA1 ALA 281 H 0.00 -0.08 -0.41 -0.55 8.40 7.36 3idyA1 ALA 281 HA -0.01 0.11 0.48 -0.75 4.34 4.17 3idyA1 ALA 281 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 3idyA1 LYS 282 H -0.01 0.11 -0.11 -0.55 8.42 7.85 3idyA1 LYS 282 HA -0.04 -0.08 0.45 -0.75 4.32 3.90 3idyA1 LYS 282 HB2 -0.04 0.35 0.17 -0.04 1.87 2.31 3idyA1 LYS 282 HB3 -0.08 -0.13 0.02 -0.04 1.79 1.55 3idyA1 LYS 282 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.38 3idyA1 LYS 282 HG3 -0.06 -0.04 -0.02 -0.04 1.46 1.30 3idyA1 LYS 282 HD2 -0.10 -0.04 0.04 -0.04 1.69 1.55 3idyA1 LYS 282 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 3idyA1 LYS 282 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.88 3idyA1 LYS 282 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89 3idyA1 THR 283 H -0.03 -0.03 0.23 -0.55 8.28 7.90 3idyA1 THR 283 HA 0.03 0.19 0.54 -0.75 4.39 4.39 3idyA1 THR 283 HB -0.00 -0.10 0.12 -0.04 4.32 4.30 3idyA1 THR 283 HG23 0.05 0.03 -0.10 -0.04 1.22 1.15 3idyA1 ILE 284 H 0.08 0.73 0.40 -0.55 8.25 8.91 3idyA1 ILE 284 HA 0.02 0.22 0.94 -0.75 4.18 4.61 3idyA1 ILE 284 HB 0.20 -0.04 0.09 -0.04 1.89 2.10 3idyA1 ILE 284 HG12 0.17 -0.02 -0.09 -0.04 1.49 1.51 3idyA1 ILE 284 HG13 0.15 0.10 -0.06 -0.04 1.21 1.35 3idyA1 ILE 284 HG23 0.21 -0.02 -0.25 -0.04 0.93 0.84 3idyA1 ILE 284 HD13 0.51 -0.02 -0.13 -0.04 0.88 1.20 3idyA1 ILE 285 H 0.10 0.74 0.34 -0.55 8.25 8.88 3idyA1 ILE 285 HA 0.08 0.23 1.06 -0.75 4.18 4.80 3idyA1 ILE 285 HB 0.17 -0.06 0.12 -0.04 1.89 2.08 3idyA1 ILE 285 HG12 0.10 0.00 -0.14 -0.04 1.49 1.41 3idyA1 ILE 285 HG13 0.11 0.00 -0.24 -0.04 1.21 1.04 3idyA1 ILE 285 HG23 0.09 0.01 -0.12 -0.04 0.93 0.87 3idyA1 ILE 285 HD13 0.26 -0.02 -0.08 -0.04 0.88 0.99 3idyA1 VAL 286 H 0.06 0.43 0.29 -0.55 8.24 8.47 3idyA1 VAL 286 HA 0.01 0.26 0.99 -0.75 4.13 4.64 3idyA1 VAL 286 HB 0.02 -0.16 0.12 -0.04 2.12 2.06 3idyA1 VAL 286 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 3idyA1 VAL 286 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 3idyA1 GLN 287 H -0.04 0.68 0.30 -0.55 8.47 8.86 3idyA1 GLN 287 HA -0.02 0.22 1.09 -0.75 4.36 4.89 3idyA1 GLN 287 HB2 -0.06 0.02 -0.05 -0.04 2.15 2.01 3idyA1 GLN 287 HB3 -0.10 -0.05 0.21 -0.04 2.02 2.04 3idyA1 GLN 287 HG2 -0.04 -0.08 -0.08 -0.04 2.40 2.16 3idyA1 GLN 287 HG3 -0.02 0.19 0.10 -0.04 2.39 2.61 3idyA1 GLN 287 HE21 0.10 -0.10 -0.18 -0.04 6.97 6.75 3idyA1 GLN 287 HE22 0.02 0.50 -0.28 -0.04 7.69 7.89 3idyA1 LEU 288 H -0.03 0.31 0.04 -0.55 8.37 8.14 3idyA1 LEU 288 HA -0.07 -0.02 0.41 -0.75 4.35 3.92 3idyA1 LEU 288 HB2 -0.04 0.06 -0.13 -0.04 1.64 1.49 3idyA1 LEU 288 HB3 -0.07 -0.04 0.11 -0.04 1.64 1.60 3idyA1 LEU 288 HG -0.03 0.03 -0.39 -0.04 1.64 1.21 3idyA1 LEU 288 HD13 -0.02 0.03 -0.13 -0.04 0.93 0.77 3idyA1 LEU 288 HD23 -0.12 -0.02 -0.16 -0.04 0.89 0.55 3idyA1 ASN 289 H -0.06 0.07 0.12 -0.55 8.53 8.12 3idyA1 ASN 289 HA -0.03 0.27 0.82 -0.75 4.76 5.07 3idyA1 ASN 289 HB2 -0.03 0.24 -0.04 -0.04 2.88 3.00 3idyA1 ASN 289 HB3 -0.04 -0.03 -0.43 -0.04 2.79 2.24 3idyA1 ASN 289 HD21 -0.04 -0.13 0.02 -0.04 7.03 6.84 3idyA1 ASN 289 HD22 -0.03 0.63 0.17 -0.04 7.74 8.47 3idyA1 THR 290 H -0.04 0.05 -0.07 -0.55 8.28 7.67 3idyA1 THR 290 HA -0.02 0.16 0.71 -0.75 4.39 4.49 3idyA1 THR 290 HB -0.04 -0.09 0.03 -0.04 4.32 4.19 3idyA1 THR 290 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 3idyA1 SER 291 H -0.01 0.13 0.06 -0.55 8.46 8.09 3idyA1 SER 291 HA -0.00 0.31 0.55 -0.75 4.49 4.59 3idyA1 SER 291 HB2 -0.01 -0.05 -0.15 -0.04 3.95 3.71 3idyA1 SER 291 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.86 3idyA1 VAL 292 H 0.04 0.49 0.26 -0.55 8.24 8.48 3idyA1 VAL 292 HA 0.05 0.13 0.95 -0.75 4.13 4.50 3idyA1 VAL 292 HB 0.17 -0.06 0.15 -0.04 2.12 2.34 3idyA1 VAL 292 HG13 0.19 0.02 -0.12 -0.04 0.97 1.02 3idyA1 VAL 292 HG23 0.15 0.04 -0.09 -0.04 0.95 1.01 3idyA1 GLU 293 H 0.01 0.14 0.12 -0.55 8.60 8.33 3idyA1 GLU 293 HA -0.03 0.14 0.55 -0.75 4.29 4.21 3idyA1 GLU 293 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 3idyA1 GLU 293 HB3 -0.00 -0.08 0.10 -0.04 1.99 1.96 3idyA1 GLU 293 HG2 -0.01 -0.05 -0.17 -0.04 2.34 2.07 3idyA1 GLU 293 HG3 -0.02 0.12 0.02 -0.04 2.34 2.42 3idyA1 ILE 294 H -0.06 0.59 0.31 -0.55 8.25 8.54 3idyA1 ILE 294 HA -0.06 0.34 1.00 -0.75 4.18 4.71 3idyA1 ILE 294 HB -0.13 0.05 -0.14 -0.04 1.89 1.62 3idyA1 ILE 294 HG12 -0.07 -0.08 -0.36 -0.04 1.49 0.94 3idyA1 ILE 294 HG13 -0.10 0.09 -0.19 -0.04 1.21 0.96 3idyA1 ILE 294 HG23 -0.14 -0.03 -0.01 -0.04 0.93 0.71 3idyA1 ILE 294 HD13 -0.12 -0.01 -0.17 -0.04 0.88 0.54 3idyA1 ASN 295 H -0.02 0.54 0.27 -0.55 8.53 8.78 3idyA1 ASN 295 HA -0.02 0.19 0.82 -0.75 4.76 4.99 3idyA1 ASN 295 HB2 0.02 -0.08 0.18 -0.04 2.88 2.96 3idyA1 ASN 295 HB3 0.01 0.05 -0.03 -0.04 2.79 2.78 3idyA1 ASN 295 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 3idyA1 ASN 295 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.64 3idyA1 CYS 296 H -0.03 0.29 0.13 -0.55 8.50 8.36 3idyA1 CYS 296 HA 0.06 0.35 1.14 -0.75 4.58 5.37 3idyA1 CYS 296 HB2 -0.09 -0.07 -0.01 -0.04 2.97 2.76 3idyA1 CYS 296 HB3 0.11 0.06 -0.17 -0.04 2.97 2.94 3idyA1 THR 297 H -0.09 0.45 0.27 -0.55 8.28 8.36 3idyA1 THR 297 HA 0.02 0.26 0.92 -0.75 4.39 4.84 3idyA1 THR 297 HB -0.07 0.09 0.02 -0.04 4.32 4.32 3idyA1 THR 297 HG23 -0.48 -0.00 0.02 -0.04 1.22 0.71 3idyA1 GLY 298 H 0.04 0.22 0.14 -0.55 8.43 8.28 3idyA1 GLY 298 HA2 0.08 0.11 0.30 -0.51 4.01 4.00 3idyA1 GLY 298 HA3 0.03 0.05 0.29 -0.51 4.01 3.87 3idyA1 ALA 299 H -0.05 -0.02 -0.39 -0.55 8.40 7.39 3idyA1 ALA 299 HA -0.02 0.06 0.34 -0.75 4.34 3.97 3idyA1 ALA 299 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.33 3idyA1 GLY 329 H -0.12 0.25 -0.35 -0.55 8.43 7.67 3idyA1 GLY 329 HA2 -0.12 0.01 0.10 -0.51 4.01 3.50 3idyA1 GLY 329 HA3 -0.02 0.23 0.89 -0.51 4.01 4.60 3idyA1 HIS 330 H -0.17 0.19 0.19 -0.55 8.41 8.07 3idyA1 HIS 330 HA 0.10 0.23 0.55 -0.75 4.63 4.76 3idyA1 HIS 330 HB2 0.05 0.05 0.00 -0.04 3.26 3.33 3idyA1 HIS 330 HB3 0.04 0.10 -0.08 -0.04 3.20 3.22 3idyA1 HIS 330 HD2 0.04 0.03 -0.33 -0.04 6.97 6.66 3idyA1 HIS 330 HE1 0.02 0.00 -0.11 -0.04 7.75 7.62 3idyA1 CYS 331 H 0.20 0.52 0.28 -0.55 8.50 8.94 3idyA1 CYS 331 HA 0.11 0.38 1.04 -0.75 4.58 5.35 3idyA1 CYS 331 HB2 0.13 -0.06 -0.01 -0.04 2.97 2.98 3idyA1 CYS 331 HB3 0.06 0.02 -0.20 -0.04 2.97 2.81 3idyA1 ASN 332 H 0.05 0.62 0.32 -0.55 8.53 8.98 3idyA1 ASN 332 HA 0.02 0.38 1.14 -0.75 4.76 5.54 3idyA1 ASN 332 HB2 0.04 -0.06 0.12 -0.04 2.88 2.94 3idyA1 ASN 332 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.74 3idyA1 ASN 332 HD21 0.23 -0.02 -0.11 -0.04 7.03 7.09 3idyA1 ASN 332 HD22 0.10 -0.02 -0.03 -0.04 7.74 7.75 3idyA1 ILE 333 H -0.04 0.63 0.26 -0.55 8.25 8.55 3idyA1 ILE 333 HA -0.05 0.25 0.86 -0.75 4.18 4.49 3idyA1 ILE 333 HB -0.20 -0.07 -0.02 -0.04 1.89 1.56 3idyA1 ILE 333 HG12 -0.17 0.13 -0.19 -0.04 1.49 1.22 3idyA1 ILE 333 HG13 -0.15 -0.09 -0.65 -0.04 1.21 0.28 3idyA1 ILE 333 HG23 -0.15 0.07 -0.13 -0.04 0.93 0.68 3idyA1 ILE 333 HD13 -0.53 -0.01 -0.17 -0.04 0.88 0.13 3idyA1 ALA 334 H 0.01 0.25 0.14 -0.55 8.40 8.25 3idyA1 ALA 334 HA 0.02 0.11 0.63 -0.75 4.34 4.35 3idyA1 ALA 334 HB3 0.03 0.02 0.19 -0.04 1.41 1.61 3idyA1 ARG 335 H 0.04 0.36 0.29 -0.55 8.46 8.59 3idyA1 ARG 335 HA 0.12 0.07 0.29 -0.75 4.34 4.07 3idyA1 ARG 335 HB2 0.04 -0.08 -0.10 -0.04 1.90 1.72 3idyA1 ARG 335 HB3 0.05 0.07 -0.02 -0.04 1.80 1.86 3idyA1 ARG 335 HG2 0.10 -0.09 -0.14 -0.04 1.67 1.51 3idyA1 ARG 335 HG3 0.09 -0.01 -0.01 -0.04 1.67 1.71 3idyA1 ARG 335 HD2 0.04 0.04 -0.08 -0.04 3.22 3.18 3idyA1 ARG 335 HD3 0.05 0.02 -0.05 -0.04 3.22 3.19 3idyA1 ALA 336 H 0.06 0.19 -0.04 -0.55 8.40 8.05 3idyA1 ALA 336 HA 0.07 0.09 0.45 -0.75 4.34 4.19 3idyA1 ALA 336 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3idyA1 LYS 337 H 0.07 0.09 -0.27 -0.55 8.42 7.75 3idyA1 LYS 337 HA 0.04 0.06 0.39 -0.75 4.32 4.05 3idyA1 LYS 337 HB2 0.09 0.12 0.11 -0.04 1.87 2.15 3idyA1 LYS 337 HB3 0.07 0.03 0.03 -0.04 1.79 1.88 3idyA1 LYS 337 HG2 0.04 -0.09 0.05 -0.04 1.46 1.41 3idyA1 LYS 337 HG3 0.04 -0.01 0.09 -0.04 1.46 1.53 3idyA1 LYS 337 HD2 0.02 0.07 0.04 -0.04 1.69 1.78 3idyA1 LYS 337 HD3 0.02 -0.01 0.00 -0.04 1.68 1.66 3idyA1 LYS 337 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 3idyA1 LYS 337 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 3idyA1 TRP 338 H 0.25 0.39 -0.24 -0.55 7.97 7.83 3idyA1 TRP 338 HA -0.08 0.04 0.45 -0.75 4.62 4.27 3idyA1 TRP 338 HB2 -0.07 0.00 -0.01 -0.04 3.23 3.12 3idyA1 TRP 338 HB3 -0.05 0.06 0.11 -0.04 3.23 3.32 3idyA1 TRP 338 HD1 -0.10 0.05 -0.09 -0.04 7.22 7.04 3idyA1 TRP 338 HE1 -0.42 0.35 0.09 -0.04 10.20 10.18 3idyA1 TRP 338 HE3 -0.12 -0.01 -0.06 -0.04 7.59 7.36 3idyA1 TRP 338 HZ2 -0.74 0.04 -0.11 -0.04 7.44 6.58 3idyA1 TRP 338 HZ3 -0.14 -0.00 -0.08 -0.04 7.13 6.87 3idyA1 TRP 338 HH2 -0.19 0.01 -0.10 -0.04 7.19 6.87 3idyA1 ASN 339 H 0.18 0.72 0.09 -0.55 8.53 8.97 3idyA1 ASN 339 HA 0.10 0.02 0.40 -0.75 4.76 4.53 3idyA1 ASN 339 HB2 0.14 0.04 0.11 -0.04 2.88 3.13 3idyA1 ASN 339 HB3 0.10 0.08 0.16 -0.04 2.79 3.09 3idyA1 ASN 339 HD21 0.18 -0.03 -0.07 -0.04 7.03 7.07 3idyA1 ASN 339 HD22 0.11 0.02 -0.07 -0.04 7.74 7.76 3idyA1 ASN 340 H 0.00 0.51 -0.26 -0.55 8.53 8.23 3idyA1 ASN 340 HA -0.04 -0.01 0.43 -0.75 4.76 4.39 3idyA1 ASN 340 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 3idyA1 ASN 340 HB3 -0.04 0.11 0.08 -0.04 2.79 2.91 3idyA1 ASN 340 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 3idyA1 ASN 340 HD22 0.00 -0.01 0.05 -0.04 7.74 7.73 3idyA1 THR 341 H -0.22 0.45 -0.20 -0.55 8.28 7.76 3idyA1 THR 341 HA -0.26 -0.03 0.45 -0.75 4.39 3.80 3idyA1 THR 341 HB -0.64 0.11 0.20 -0.04 4.32 3.94 3idyA1 THR 341 HG23 -0.46 -0.04 -0.14 -0.04 1.22 0.54 3idyA1 LEU 342 H -0.65 0.68 -0.14 -0.55 8.37 7.72 3idyA1 LEU 342 HA -0.74 -0.01 0.41 -0.75 4.35 3.25 3idyA1 LEU 342 HB2 -0.32 0.19 0.17 -0.04 1.64 1.65 3idyA1 LEU 342 HB3 -0.48 -0.06 -0.07 -0.04 1.64 0.99 3idyA1 LEU 342 HG -1.30 0.05 -0.07 -0.04 1.64 0.27 3idyA1 LEU 342 HD13 0.06 0.04 -0.05 -0.04 0.93 0.95 3idyA1 LEU 342 HD23 -1.16 -0.01 -0.05 -0.04 0.89 -0.38 3idyA1 LYS 343 H -0.65 0.56 -0.06 -0.55 8.42 7.71 3idyA1 LYS 343 HA -1.48 -0.03 0.35 -0.75 4.32 2.42 3idyA1 LYS 343 HB2 -0.34 0.03 0.13 -0.04 1.87 1.65 3idyA1 LYS 343 HB3 -0.25 0.17 0.16 -0.04 1.79 1.83 3idyA1 LYS 343 HG2 -0.11 -0.06 -0.09 -0.04 1.46 1.16 3idyA1 LYS 343 HG3 0.10 -0.03 0.01 -0.04 1.46 1.50 3idyA1 LYS 343 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 3idyA1 LYS 343 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 3idyA1 LYS 343 HE2 -0.11 0.08 -0.12 -0.04 2.99 2.79 3idyA1 LYS 343 HE3 -0.05 -0.05 -0.30 -0.04 2.99 2.55 3idyA1 GLN 344 H -0.30 0.49 -0.22 -0.55 8.47 7.90 3idyA1 GLN 344 HA -0.13 -0.01 0.36 -0.75 4.36 3.82 3idyA1 GLN 344 HB2 -0.20 0.16 0.14 -0.04 2.15 2.21 3idyA1 GLN 344 HB3 -0.13 -0.08 -0.00 -0.04 2.02 1.77 3idyA1 GLN 344 HG2 -0.09 -0.04 0.04 -0.04 2.40 2.27 3idyA1 GLN 344 HG3 -0.12 0.05 0.06 -0.04 2.39 2.34 3idyA1 GLN 344 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.83 3idyA1 GLN 344 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.56 3idyA1 ILE 345 H -0.32 0.50 -0.22 -0.55 8.25 7.66 3idyA1 ILE 345 HA -0.13 -0.00 0.39 -0.75 4.18 3.69 3idyA1 ILE 345 HB -0.25 0.11 0.14 -0.04 1.89 1.85 3idyA1 ILE 345 HG12 -0.16 -0.09 -0.08 -0.04 1.49 1.11 3idyA1 ILE 345 HG13 -0.30 0.34 0.06 -0.04 1.21 1.26 3idyA1 ILE 345 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.61 3idyA1 ILE 345 HD13 -0.31 -0.03 -0.14 -0.04 0.88 0.36 3idyA1 ALA 346 H -0.35 0.84 0.02 -0.55 8.40 8.37 3idyA1 ALA 346 HA -0.24 -0.03 0.28 -0.75 4.34 3.60 3idyA1 ALA 346 HB3 -0.64 0.02 0.03 -0.04 1.41 0.78 3idyA1 SER 347 H -0.09 0.68 -0.24 -0.55 8.46 8.27 3idyA1 SER 347 HA 0.23 0.03 0.40 -0.75 4.49 4.40 3idyA1 SER 347 HB2 0.15 -0.02 0.06 -0.04 3.95 4.11 3idyA1 SER 347 HB3 -0.02 0.11 0.11 -0.04 3.93 4.09 3idyA1 LYS 348 H -0.05 0.52 -0.16 -0.55 8.42 8.17 3idyA1 LYS 348 HA -0.04 0.04 0.46 -0.75 4.32 4.02 3idyA1 LYS 348 HB2 -0.06 0.13 0.09 -0.04 1.87 1.99 3idyA1 LYS 348 HB3 -0.04 -0.07 -0.01 -0.04 1.79 1.63 3idyA1 LYS 348 HG2 -0.05 -0.06 -0.00 -0.04 1.46 1.30 3idyA1 LYS 348 HG3 -0.06 -0.04 -0.03 -0.04 1.46 1.29 3idyA1 LYS 348 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.60 3idyA1 LYS 348 HD3 -0.06 -0.05 0.04 -0.04 1.68 1.57 3idyA1 LYS 348 HE2 -0.05 -0.05 0.04 -0.04 2.99 2.88 3idyA1 LYS 348 HE3 -0.05 0.02 0.04 -0.04 2.99 2.95 3idyA1 LEU 349 H -0.02 0.37 -0.53 -0.55 8.37 7.65 3idyA1 LEU 349 HA 0.14 0.09 0.68 -0.75 4.35 4.52 3idyA1 LEU 349 HB2 -0.14 0.16 0.06 -0.04 1.64 1.68 3idyA1 LEU 349 HB3 -0.02 -0.05 -0.09 -0.04 1.64 1.43 3idyA1 LEU 349 HG -0.12 0.19 -0.18 -0.04 1.64 1.48 3idyA1 LEU 349 HD13 -0.93 -0.03 -0.21 -0.04 0.93 -0.28 3idyA1 LEU 349 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.79 3idyA1 ARG 350 H 0.10 0.72 0.09 -0.55 8.46 8.81 3idyA1 ARG 350 HA 0.17 0.09 0.35 -0.75 4.34 4.20 3idyA1 ARG 350 HB2 0.33 0.05 0.12 -0.04 1.90 2.35 3idyA1 ARG 350 HB3 0.07 0.08 0.10 -0.04 1.80 2.00 3idyA1 ARG 350 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.52 3idyA1 ARG 350 HG3 0.14 0.16 0.07 -0.04 1.67 2.00 3idyA1 ARG 350 HD2 -0.33 0.06 0.08 -0.04 3.22 2.99 3idyA1 ARG 350 HD3 -0.82 -0.10 0.01 -0.04 3.22 2.27 3idyA1 GLU 351 H 0.01 0.20 -0.74 -0.55 8.60 7.52 3idyA1 GLU 351 HA -0.05 0.03 0.44 -0.75 4.29 3.96 3idyA1 GLU 351 HB2 -0.05 0.01 0.03 -0.04 2.09 2.04 3idyA1 GLU 351 HB3 -0.06 0.06 0.02 -0.04 1.99 1.98 3idyA1 GLU 351 HG2 -0.10 0.01 -0.06 -0.04 2.34 2.16 3idyA1 GLU 351 HG3 -0.07 -0.07 0.07 -0.04 2.34 2.23 3idyA1 GLN 352 H -0.04 0.42 -0.58 -0.55 8.47 7.73 3idyA1 GLN 352 HA -0.35 0.14 0.88 -0.75 4.36 4.28 3idyA1 GLN 352 HB2 -0.42 0.05 -0.00 -0.04 2.15 1.74 3idyA1 GLN 352 HB3 -0.43 0.08 0.08 -0.04 2.02 1.70 3idyA1 GLN 352 HG2 -1.19 -0.04 -0.06 -0.04 2.40 1.07 3idyA1 GLN 352 HG3 -1.31 -0.02 -0.04 -0.04 2.39 0.98 3idyA1 GLN 352 HE21 -0.65 -0.04 0.03 -0.04 6.97 6.28 3idyA1 GLN 352 HE22 -0.69 -0.03 0.03 -0.04 7.69 6.96 3idyA1 PHE 353 H 0.10 0.35 -0.22 -0.55 8.34 8.02 3idyA1 PHE 353 HA 0.01 0.14 0.84 -0.75 4.62 4.86 3idyA1 PHE 353 HB2 0.11 0.06 0.05 -0.04 3.15 3.33 3idyA1 PHE 353 HB3 0.07 -0.04 0.10 -0.04 3.06 3.15 3idyA1 PHE 353 HD2 0.11 0.13 -0.06 -0.04 7.28 7.42 3idyA1 PHE 353 HE2 0.23 0.02 -0.09 -0.04 7.38 7.50 3idyA1 PHE 353 HZ 0.44 -0.02 -0.09 -0.04 7.32 7.60 3idyA1 GLY 354 H 0.01 0.10 -0.32 -0.55 8.43 7.67 3idyA1 GLY 354 HA2 0.02 -0.09 0.33 -0.51 4.01 3.76 3idyA1 GLY 354 HA3 0.06 0.12 0.47 -0.51 4.01 4.15 3idyA1 ASN 355 H -0.01 0.05 0.10 -0.55 8.53 8.13 3idyA1 ASN 355 HA -0.02 0.33 0.17 -0.75 4.76 4.48 3idyA1 ASN 355 HB2 -0.03 -0.05 0.06 -0.04 2.88 2.82 3idyA1 ASN 355 HB3 -0.06 -0.00 0.09 -0.04 2.79 2.79 3idyA1 ASN 355 HD21 -0.04 0.01 0.02 -0.04 7.03 6.98 3idyA1 ASN 355 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.66 3idyA1 ASN 356 H 0.01 0.01 -0.56 -0.55 8.53 7.44 3idyA1 ASN 356 HA -0.02 0.23 0.94 -0.75 4.76 5.15 3idyA1 ASN 356 HB2 -0.01 -0.08 -0.06 -0.04 2.88 2.68 3idyA1 ASN 356 HB3 0.01 -0.01 0.15 -0.04 2.79 2.90 3idyA1 ASN 356 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 3idyA1 ASN 356 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.64 3idyA1 LYS 357 H 0.07 0.34 -0.08 -0.55 8.42 8.20 3idyA1 LYS 357 HA 0.08 0.18 0.95 -0.75 4.32 4.78 3idyA1 LYS 357 HB2 0.14 0.15 0.10 -0.04 1.87 2.21 3idyA1 LYS 357 HB3 0.11 -0.09 -0.06 -0.04 1.79 1.71 3idyA1 LYS 357 HG2 0.07 0.02 -0.04 -0.04 1.46 1.47 3idyA1 LYS 357 HG3 0.09 -0.02 0.07 -0.04 1.46 1.55 3idyA1 LYS 357 HD2 0.14 0.17 0.06 -0.04 1.69 2.02 3idyA1 LYS 357 HD3 0.07 -0.13 -0.13 -0.04 1.68 1.44 3idyA1 LYS 357 HE2 0.06 0.03 -0.06 -0.04 2.99 2.98 3idyA1 LYS 357 HE3 0.09 -0.04 -0.09 -0.04 2.99 2.92 3idyA1 THR 358 H 0.09 0.32 0.27 -0.55 8.28 8.41 3idyA1 THR 358 HA 0.21 0.27 0.82 -0.75 4.39 4.94 3idyA1 THR 358 HB 0.06 -0.08 0.21 -0.04 4.32 4.47 3idyA1 THR 358 HG23 0.06 -0.00 -0.21 -0.04 1.22 1.02 3idyA1 ILE 359 H 0.10 0.36 0.27 -0.55 8.25 8.44 3idyA1 ILE 359 HA 0.05 0.18 0.90 -0.75 4.18 4.56 3idyA1 ILE 359 HB -0.15 -0.09 0.14 -0.04 1.89 1.75 3idyA1 ILE 359 HG12 0.19 0.14 -0.10 -0.04 1.49 1.68 3idyA1 ILE 359 HG13 0.00 0.09 0.01 -0.04 1.21 1.27 3idyA1 ILE 359 HG23 -0.55 -0.02 -0.19 -0.04 0.93 0.13 3idyA1 ILE 359 HD13 0.14 0.01 -0.23 -0.04 0.88 0.75 3idyA1 ILE 360 H 0.02 0.68 0.40 -0.55 8.25 8.79 3idyA1 ILE 360 HA 0.02 0.21 1.22 -0.75 4.18 4.87 3idyA1 ILE 360 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 3idyA1 ILE 360 HG12 0.02 -0.05 -0.18 -0.04 1.49 1.24 3idyA1 ILE 360 HG13 0.02 0.07 -0.28 -0.04 1.21 0.98 3idyA1 ILE 360 HG23 0.07 -0.00 -0.20 -0.04 0.93 0.75 3idyA1 ILE 360 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 3idyA1 PHE 361 H 0.23 0.68 0.33 -0.55 8.34 9.03 3idyA1 PHE 361 HA 0.26 0.32 1.05 -0.75 4.62 5.49 3idyA1 PHE 361 HB2 0.26 -0.13 0.13 -0.04 3.15 3.37 3idyA1 PHE 361 HB3 0.38 0.01 -0.03 -0.04 3.06 3.37 3idyA1 PHE 361 HD2 0.33 0.05 -0.09 -0.04 7.28 7.53 3idyA1 PHE 361 HE2 -0.35 -0.02 -0.15 -0.04 7.38 6.82 3idyA1 PHE 361 HZ -0.33 -0.04 -0.15 -0.04 7.32 6.75 3idyA1 LYS 362 H 0.30 0.63 0.31 -0.55 8.42 9.10 3idyA1 LYS 362 HA 0.21 0.19 0.99 -0.75 4.32 4.95 3idyA1 LYS 362 HB2 0.11 -0.04 -0.04 -0.04 1.87 1.86 3idyA1 LYS 362 HB3 0.10 0.09 -0.01 -0.04 1.79 1.92 3idyA1 LYS 362 HG2 0.09 -0.02 0.03 -0.04 1.46 1.51 3idyA1 LYS 362 HG3 0.11 0.00 -0.33 -0.04 1.46 1.21 3idyA1 LYS 362 HD2 0.05 -0.03 -0.13 -0.04 1.69 1.54 3idyA1 LYS 362 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 3idyA1 LYS 362 HE2 0.05 -0.00 -0.10 -0.04 2.99 2.89 3idyA1 LYS 362 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 3idyA1 GLN 363 H 0.15 0.06 0.25 -0.55 8.47 8.38 3idyA1 GLN 363 HA 0.15 0.01 0.50 -0.75 4.36 4.27 3idyA1 GLN 363 HB2 0.09 0.01 0.12 -0.04 2.15 2.32 3idyA1 GLN 363 HB3 0.13 -0.02 0.21 -0.04 2.02 2.29 3idyA1 GLN 363 HG2 0.09 -0.00 0.14 -0.04 2.40 2.59 3idyA1 GLN 363 HG3 0.07 -0.01 -0.03 -0.04 2.39 2.38 3idyA1 GLN 363 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 3idyA1 GLN 363 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.63 3idyA1 SER 364 H 0.04 0.07 0.20 -0.55 8.46 8.22 3idyA1 SER 364 HA -0.00 0.11 0.50 -0.75 4.49 4.34 3idyA1 SER 364 HB2 -0.00 0.21 0.22 -0.04 3.95 4.34 3idyA1 SER 364 HB3 0.03 -0.03 0.21 -0.04 3.93 4.09 3idyA1 SER 365 H 0.01 0.16 0.18 -0.55 8.46 8.27 3idyA1 SER 365 HA 0.02 0.10 0.39 -0.75 4.49 4.25 3idyA1 SER 365 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 3idyA1 SER 365 HB3 0.00 -0.04 0.07 -0.04 3.93 3.93 3idyA1 GLY 366 H 0.01 0.02 -0.44 -0.55 8.43 7.48 3idyA1 GLY 366 HA2 0.01 0.01 0.20 -0.51 4.01 3.72 3idyA1 GLY 366 HA3 0.01 0.19 0.80 -0.51 4.01 4.50 3idyA1 GLY 367 H -0.00 0.24 0.11 -0.55 8.43 8.24 3idyA1 GLY 367 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 3idyA1 GLY 367 HA3 -0.01 0.17 0.65 -0.51 4.01 4.31 3idyA1 ASP 368 H -0.03 0.13 0.10 -0.55 8.40 8.04 3idyA1 ASP 368 HA -0.05 0.13 0.46 -0.75 4.63 4.41 3idyA1 ASP 368 HB2 -0.08 0.01 0.09 -0.04 2.71 2.69 3idyA1 ASP 368 HB3 -0.11 -0.04 0.04 -0.04 2.70 2.55 3idyA1 PRO 369 HA 0.03 0.10 0.27 -0.51 4.44 4.33 3idyA1 PRO 369 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 3idyA1 PRO 369 HB3 -0.09 0.06 0.05 -0.04 2.02 2.00 3idyA1 PRO 369 HG2 -0.15 0.06 0.07 -0.04 2.03 1.97 3idyA1 PRO 369 HG3 -0.09 0.08 0.10 -0.04 2.03 2.08 3idyA1 PRO 369 HD2 -0.11 0.08 0.17 -0.04 3.68 3.78 3idyA1 PRO 369 HD3 -0.07 0.15 0.25 -0.04 3.65 3.94 3idyA1 GLU 370 H -0.17 0.10 -0.26 -0.55 8.60 7.71 3idyA1 GLU 370 HA -0.53 0.07 0.30 -0.75 4.29 3.37 3idyA1 GLU 370 HB2 -0.50 -0.01 -0.02 -0.04 2.09 1.51 3idyA1 GLU 370 HB3 -1.28 0.04 -0.01 -0.04 1.99 0.71 3idyA1 GLU 370 HG2 -1.41 0.04 -0.03 -0.04 2.34 0.90 3idyA1 GLU 370 HG3 -1.64 0.02 -0.04 -0.04 2.34 0.64 3idyA1 ILE 371 H -0.05 0.39 -0.42 -0.55 8.25 7.62 3idyA1 ILE 371 HA 0.09 0.22 0.77 -0.75 4.18 4.50 3idyA1 ILE 371 HB 0.03 0.08 -0.00 -0.04 1.89 1.96 3idyA1 ILE 371 HG12 -0.02 -0.11 -0.04 -0.04 1.49 1.28 3idyA1 ILE 371 HG13 -0.02 0.27 -0.15 -0.04 1.21 1.27 3idyA1 ILE 371 HG23 -0.02 -0.05 -0.13 -0.04 0.93 0.69 3idyA1 ILE 371 HD13 0.01 0.02 -0.33 -0.04 0.88 0.53 3idyA1 VAL 372 H 0.05 0.19 -0.19 -0.55 8.24 7.74 3idyA1 VAL 372 HA 0.05 0.14 0.75 -0.75 4.13 4.31 3idyA1 VAL 372 HB 0.05 0.01 -0.09 -0.04 2.12 2.05 3idyA1 VAL 372 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.81 3idyA1 VAL 372 HG23 0.02 -0.03 -0.31 -0.04 0.95 0.59 3idyA1 THR 373 H 0.14 0.35 0.04 -0.55 8.28 8.27 3idyA1 THR 373 HA 0.18 0.11 0.84 -0.75 4.39 4.77 3idyA1 THR 373 HB 0.25 -0.12 -0.11 -0.04 4.32 4.30 3idyA1 THR 373 HG23 0.17 -0.02 -0.21 -0.04 1.22 1.12 3idyA1 HIS 374 H 0.30 0.61 0.29 -0.55 8.41 9.06 3idyA1 HIS 374 HA 0.20 0.20 0.71 -0.75 4.63 4.99 3idyA1 HIS 374 HB2 0.16 -0.01 0.10 -0.04 3.26 3.47 3idyA1 HIS 374 HB3 0.18 -0.09 0.16 -0.04 3.20 3.41 3idyA1 HIS 374 HD2 0.14 0.33 0.07 -0.04 6.97 7.47 3idyA1 HIS 374 HE1 -0.47 -0.04 -0.15 -0.04 7.75 7.04 3idyA1 TRP 375 H 0.39 0.34 0.24 -0.55 7.97 8.39 3idyA1 TRP 375 HA -0.21 0.41 0.83 -0.75 4.62 4.90 3idyA1 TRP 375 HB2 -0.19 -0.07 0.05 -0.04 3.23 2.98 3idyA1 TRP 375 HB3 -0.02 0.15 0.27 -0.04 3.23 3.59 3idyA1 TRP 375 HD1 -1.36 0.09 -0.17 -0.04 7.22 5.74 3idyA1 TRP 375 HE1 -0.40 -0.02 -0.15 -0.04 10.20 9.58 3idyA1 TRP 375 HE3 0.04 0.06 -0.08 -0.04 7.59 7.57 3idyA1 TRP 375 HZ2 -0.58 0.00 -0.11 -0.04 7.44 6.71 3idyA1 TRP 375 HZ3 0.06 -0.02 -0.11 -0.04 7.13 7.03 3idyA1 TRP 375 HH2 0.02 0.02 -0.08 -0.04 7.19 7.12 3idyA1 PHE 376 H -0.60 0.51 0.37 -0.55 8.34 8.07 3idyA1 PHE 376 HA -0.67 0.18 0.57 -0.75 4.62 3.95 3idyA1 PHE 376 HB2 -0.27 0.10 0.20 -0.04 3.15 3.14 3idyA1 PHE 376 HB3 -0.27 0.04 -0.16 -0.04 3.06 2.63 3idyA1 PHE 376 HD2 -0.62 0.23 -0.25 -0.04 7.28 6.60 3idyA1 PHE 376 HE2 -0.40 -0.03 -0.16 -0.04 7.38 6.75 3idyA1 PHE 376 HZ -0.76 -0.06 -0.15 -0.04 7.32 6.30 3idyA1 ASN 377 H -0.23 0.41 0.25 -0.55 8.53 8.42 3idyA1 ASN 377 HA -0.89 0.22 0.98 -0.75 4.76 4.31 3idyA1 ASN 377 HB2 -0.74 -0.06 0.04 -0.04 2.88 2.08 3idyA1 ASN 377 HB3 -0.80 0.00 0.03 -0.04 2.79 1.98 3idyA1 ASN 377 HD21 0.06 0.11 0.04 -0.04 7.03 7.20 3idyA1 ASN 377 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 3idyA1 CYS 378 H -0.37 0.79 0.07 -0.55 8.50 8.45 3idyA1 CYS 378 HA -0.06 0.16 0.45 -0.75 4.58 4.38 3idyA1 CYS 378 HB2 -0.28 -0.03 -0.08 -0.04 2.97 2.54 3idyA1 CYS 378 HB3 -0.06 -0.00 0.02 -0.04 2.97 2.89 3idyA1 GLY 379 H -0.07 0.08 -0.17 -0.55 8.43 7.72 3idyA1 GLY 379 HA2 -0.38 -0.04 0.35 -0.51 4.01 3.43 3idyA1 GLY 379 HA3 -1.03 0.09 0.35 -0.51 4.01 2.91 3idyA1 GLY 380 H -0.19 0.10 0.02 -0.55 8.43 7.81 3idyA1 GLY 380 HA2 0.25 -0.02 0.36 -0.51 4.01 4.10 3idyA1 GLY 380 HA3 -0.11 0.23 0.51 -0.51 4.01 4.13 3idyA1 GLU 381 H -0.11 0.64 -0.48 -0.55 8.60 8.10 3idyA1 GLU 381 HA 0.16 0.07 0.56 -0.75 4.29 4.32 3idyA1 GLU 381 HB2 -0.00 0.13 -0.03 -0.04 2.09 2.15 3idyA1 GLU 381 HB3 0.06 -0.02 -0.21 -0.04 1.99 1.78 3idyA1 GLU 381 HG2 0.04 -0.06 -0.15 -0.04 2.34 2.13 3idyA1 GLU 381 HG3 0.02 0.05 -0.05 -0.04 2.34 2.32 3idyA1 PHE 382 H 0.30 0.78 0.28 -0.55 8.34 9.15 3idyA1 PHE 382 HA -0.11 0.20 1.07 -0.75 4.62 5.03 3idyA1 PHE 382 HB2 0.29 0.08 0.08 -0.04 3.15 3.56 3idyA1 PHE 382 HB3 0.20 0.00 -0.11 -0.04 3.06 3.11 3idyA1 PHE 382 HD2 -0.30 0.05 -0.22 -0.04 7.28 6.77 3idyA1 PHE 382 HE2 -0.11 0.02 -0.13 -0.04 7.38 7.12 3idyA1 PHE 382 HZ 0.15 0.06 -0.07 -0.04 7.32 7.42 3idyA1 PHE 383 H -0.36 0.60 0.27 -0.55 8.34 8.30 3idyA1 PHE 383 HA -0.06 0.26 0.91 -0.75 4.62 4.98 3idyA1 PHE 383 HB2 -1.86 0.02 0.06 -0.04 3.15 1.33 3idyA1 PHE 383 HB3 -0.34 -0.00 -0.15 -0.04 3.06 2.53 3idyA1 PHE 383 HD2 -0.18 -0.06 -0.32 -0.04 7.28 6.68 3idyA1 PHE 383 HE2 -0.06 0.02 -0.27 -0.04 7.38 7.04 3idyA1 PHE 383 HZ -0.04 -0.05 -0.34 -0.04 7.32 6.86 3idyA1 TYR 384 H 0.26 0.71 0.31 -0.55 8.29 9.03 3idyA1 TYR 384 HA 0.24 0.16 0.70 -0.75 4.56 4.90 3idyA1 TYR 384 HB2 0.06 -0.06 0.16 -0.04 3.06 3.18 3idyA1 TYR 384 HB3 0.09 -0.01 -0.06 -0.04 2.98 2.96 3idyA1 TYR 384 HD2 0.06 0.10 -0.26 -0.04 7.15 7.01 3idyA1 TYR 384 HE2 -0.09 -0.06 -0.19 -0.04 6.85 6.47 3idyA1 CYS 385 H 0.24 0.29 -0.09 -0.55 8.50 8.39 3idyA1 CYS 385 HA 0.19 0.40 1.12 -0.75 4.58 5.54 3idyA1 CYS 385 HB2 0.30 0.10 0.08 -0.04 2.97 3.40 3idyA1 CYS 385 HB3 0.25 -0.03 -0.17 -0.04 2.97 2.97 3idyA1 ASN 386 H 0.14 0.71 0.26 -0.55 8.53 9.09 3idyA1 ASN 386 HA 0.13 0.09 0.55 -0.75 4.76 4.78 3idyA1 ASN 386 HB2 0.09 0.10 0.21 -0.04 2.88 3.23 3idyA1 ASN 386 HB3 0.08 -0.01 0.37 -0.04 2.79 3.19 3idyA1 ASN 386 HD21 0.05 0.02 0.03 -0.04 7.03 7.09 3idyA1 ASN 386 HD22 0.06 0.03 0.06 -0.04 7.74 7.84 3idyA1 SER 387 H 0.18 0.39 0.33 -0.55 8.46 8.81 3idyA1 SER 387 HA 0.10 0.09 0.46 -0.75 4.49 4.38 3idyA1 SER 387 HB2 0.30 -0.02 0.12 -0.04 3.95 4.31 3idyA1 SER 387 HB3 0.25 0.01 0.07 -0.04 3.93 4.22 3idyA1 THR 388 H 0.12 0.25 -0.70 -0.55 8.28 7.40 3idyA1 THR 388 HA 0.19 0.15 0.49 -0.75 4.39 4.46 3idyA1 THR 388 HB 0.10 0.00 0.06 -0.04 4.32 4.44 3idyA1 THR 388 HG23 0.07 0.03 -0.04 -0.04 1.22 1.24 3idyA1 GLN 389 H 0.07 0.16 -0.12 -0.55 8.47 8.03 3idyA1 GLN 389 HA 0.07 0.19 0.47 -0.75 4.36 4.33 3idyA1 GLN 389 HB2 -0.02 -0.01 -0.09 -0.04 2.15 1.99 3idyA1 GLN 389 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3idyA1 GLN 389 HG2 0.04 0.02 -0.00 -0.04 2.40 2.41 3idyA1 GLN 389 HG3 0.04 -0.01 0.10 -0.04 2.39 2.47 3idyA1 GLN 389 HE21 0.01 0.19 0.17 -0.04 6.97 7.30 3idyA1 GLN 389 HE22 0.03 -0.04 0.13 -0.04 7.69 7.78 3idyA1 LEU 390 H 0.03 0.12 -0.56 -0.55 8.37 7.41 3idyA1 LEU 390 HA -0.05 0.11 0.53 -0.75 4.35 4.19 3idyA1 LEU 390 HB2 -0.37 0.14 -0.04 -0.04 1.64 1.34 3idyA1 LEU 390 HB3 -0.62 -0.00 -0.04 -0.04 1.64 0.93 3idyA1 LEU 390 HG -0.26 -0.10 -0.11 -0.04 1.64 1.13 3idyA1 LEU 390 HD13 -0.56 0.00 -0.09 -0.04 0.93 0.24 3idyA1 LEU 390 HD23 -1.11 0.01 -0.18 -0.04 0.89 -0.43 3idyA1 PHE 391 H 0.24 0.19 -0.46 -0.55 8.34 7.76 3idyA1 PHE 391 HA 0.19 0.13 0.71 -0.75 4.62 4.90 3idyA1 PHE 391 HB2 0.14 -0.01 -0.04 -0.04 3.15 3.21 3idyA1 PHE 391 HB3 0.21 0.06 -0.17 -0.04 3.06 3.13 3idyA1 PHE 391 HD2 0.08 0.19 -0.05 -0.04 7.28 7.46 3idyA1 PHE 391 HE2 0.03 -0.05 -0.11 -0.04 7.38 7.22 3idyA1 PHE 391 HZ 0.13 -0.01 -0.12 -0.04 7.32 7.29 3idyA1 ASN 392 H 0.23 0.17 -0.37 -0.55 8.53 8.01 3idyA1 ASN 392 HA 0.19 0.20 0.75 -0.75 4.76 5.14 3idyA1 ASN 392 HB2 0.14 0.20 -0.11 -0.04 2.88 3.07 3idyA1 ASN 392 HB3 0.12 -0.02 0.03 -0.04 2.79 2.87 3idyA1 ASN 392 HD21 0.05 -0.05 0.03 -0.04 7.03 7.02 3idyA1 ASN 392 HD22 0.07 -0.02 0.02 -0.04 7.74 7.77 3idyA1 SER 393 H 0.28 0.52 0.25 -0.55 8.46 8.96 3idyA1 SER 393 HA -0.00 0.10 0.66 -0.75 4.49 4.50 3idyA1 SER 393 HB2 -0.22 0.02 0.05 -0.04 3.95 3.76 3idyA1 SER 393 HB3 0.12 0.11 -0.22 -0.04 3.93 3.90 3idyA1 THR 394 H -0.23 0.20 0.20 -0.55 8.28 7.90 3idyA1 THR 394 HA -0.00 0.25 1.05 -0.75 4.39 4.93 3idyA1 THR 394 HB -0.12 -0.03 0.07 -0.04 4.32 4.20 3idyA1 THR 394 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.00 3idyA1 TRP 395 H 0.04 0.63 0.25 -0.55 7.97 8.34 3idyA1 TRP 395 HA -0.25 0.11 1.05 -0.75 4.62 4.77 3idyA1 TRP 395 HB2 -0.47 0.09 0.14 -0.04 3.23 2.95 3idyA1 TRP 395 HB3 -1.13 -0.01 -0.01 -0.04 3.23 2.04 3idyA1 TRP 395 HD1 -0.06 0.10 -0.29 -0.04 7.22 6.93 3idyA1 TRP 395 HE1 0.17 0.00 -0.18 -0.04 10.20 10.15 3idyA1 TRP 395 HE3 -0.38 -0.04 0.03 -0.04 7.59 7.17 3idyA1 TRP 395 HZ2 -0.09 0.01 -0.01 -0.04 7.44 7.31 3idyA1 TRP 395 HZ3 -0.06 -0.02 0.01 -0.04 7.13 7.03 3idyA1 TRP 395 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.08 3idyA1 PHE 396 H -0.00 0.13 0.16 -0.55 8.34 8.06 3idyA1 PHE 396 HA 0.09 -0.01 0.31 -0.75 4.62 4.25 3idyA1 PHE 396 HB2 0.09 0.22 0.34 -0.04 3.15 3.76 3idyA1 PHE 396 HB3 0.07 -0.02 0.17 -0.04 3.06 3.24 3idyA1 PHE 396 HD2 0.12 0.12 0.04 -0.04 7.28 7.51 3idyA1 PHE 396 HE2 0.07 0.03 -0.11 -0.04 7.38 7.32 3idyA1 PHE 396 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.16 3idyA1 ASN 397 H 0.03 0.10 -0.16 -0.55 8.53 7.95 3idyA1 ASN 397 HA 0.06 0.25 0.90 -0.75 4.76 5.21 3idyA1 ASN 397 HB2 -0.00 -0.00 -0.24 -0.04 2.88 2.59 3idyA1 ASN 397 HB3 -0.04 -0.03 0.07 -0.04 2.79 2.75 3idyA1 ASN 397 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 3idyA1 ASN 397 HD22 -0.00 -0.03 -0.09 -0.04 7.74 7.57 3idyA1 SER 398 H 0.06 0.20 -0.15 -0.55 8.46 8.02 3idyA1 SER 398 HA 0.02 0.21 0.63 -0.75 4.49 4.59 3idyA1 SER 398 HB2 0.04 -0.01 -0.06 -0.04 3.95 3.89 3idyA1 SER 398 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 3idyA1 GLY 410 HA2 0.01 -0.04 0.19 -0.51 4.01 3.65 3idyA1 GLY 410 HA3 0.01 -0.11 0.23 -0.51 4.01 3.63 3idyA1 SER 411 H 0.01 0.05 0.08 -0.55 8.46 8.05 3idyA1 SER 411 HA 0.01 0.07 0.38 -0.75 4.49 4.19 3idyA1 SER 411 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 3idyA1 SER 411 HB3 0.00 0.08 0.06 -0.04 3.93 4.03 3idyA1 ASP 412 H 0.01 0.13 0.19 -0.55 8.40 8.18 3idyA1 ASP 412 HA 0.02 0.19 0.77 -0.75 4.63 4.86 3idyA1 ASP 412 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 3idyA1 ASP 412 HB3 0.01 0.07 0.13 -0.04 2.70 2.87 3idyA1 THR 413 H 0.01 0.13 -0.12 -0.55 8.28 7.75 3idyA1 THR 413 HA 0.01 -0.05 0.87 -0.75 4.39 4.47 3idyA1 THR 413 HB 0.01 0.03 -0.06 -0.04 4.32 4.26 3idyA1 THR 413 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 3idyA1 ILE 414 H -0.01 0.49 0.25 -0.55 8.25 8.43 3idyA1 ILE 414 HA -0.01 0.08 0.60 -0.75 4.18 4.09 3idyA1 ILE 414 HB -0.10 -0.01 0.08 -0.04 1.89 1.81 3idyA1 ILE 414 HG12 0.01 0.06 -0.03 -0.04 1.49 1.48 3idyA1 ILE 414 HG13 0.01 -0.11 0.04 -0.04 1.21 1.10 3idyA1 ILE 414 HG23 -0.07 0.01 -0.18 -0.04 0.93 0.65 3idyA1 ILE 414 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 3idyA1 THR 415 H -0.01 0.19 0.19 -0.55 8.28 8.10 3idyA1 THR 415 HA 0.01 0.33 1.15 -0.75 4.39 5.14 3idyA1 THR 415 HB -0.04 -0.03 0.12 -0.04 4.32 4.34 3idyA1 THR 415 HG23 -0.07 -0.00 -0.25 -0.04 1.22 0.86 3idyA1 LEU 416 H 0.06 0.84 0.32 -0.55 8.37 9.05 3idyA1 LEU 416 HA 0.05 0.20 0.83 -0.75 4.35 4.68 3idyA1 LEU 416 HB2 0.11 -0.10 0.08 -0.04 1.64 1.68 3idyA1 LEU 416 HB3 0.11 0.02 -0.10 -0.04 1.64 1.63 3idyA1 LEU 416 HG -0.04 0.02 -0.18 -0.04 1.64 1.40 3idyA1 LEU 416 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 3idyA1 LEU 416 HD23 -0.01 0.10 -0.10 -0.04 0.89 0.83 3idyA1 PRO 417 HA 0.10 0.18 0.72 -0.51 4.44 4.93 3idyA1 PRO 417 HB2 0.07 -0.06 0.11 -0.04 2.28 2.36 3idyA1 PRO 417 HB3 0.05 0.07 0.15 -0.04 2.02 2.25 3idyA1 PRO 417 HG2 0.05 0.00 0.18 -0.04 2.03 2.22 3idyA1 PRO 417 HG3 0.04 0.08 0.14 -0.04 2.03 2.25 3idyA1 PRO 417 HD2 0.07 0.05 0.40 -0.04 3.68 4.16 3idyA1 PRO 417 HD3 0.05 0.32 0.44 -0.04 3.65 4.42 3idyA1 CYS 418 H 0.09 0.68 0.36 -0.55 8.50 9.08 3idyA1 CYS 418 HA 0.11 0.30 1.07 -0.75 4.58 5.31 3idyA1 CYS 418 HB2 0.06 -0.11 -0.49 -0.04 2.97 2.40 3idyA1 CYS 418 HB3 -0.02 0.03 -0.20 -0.04 2.97 2.73 3idyA1 ARG 419 H 0.08 0.54 0.35 -0.55 8.46 8.88 3idyA1 ARG 419 HA -0.06 0.20 0.87 -0.75 4.34 4.60 3idyA1 ARG 419 HB2 0.01 -0.02 0.14 -0.04 1.90 1.98 3idyA1 ARG 419 HB3 -0.06 -0.01 0.02 -0.04 1.80 1.70 3idyA1 ARG 419 HG2 -0.01 -0.02 -0.08 -0.04 1.67 1.53 3idyA1 ARG 419 HG3 -0.06 -0.03 0.01 -0.04 1.67 1.56 3idyA1 ARG 419 HD2 -0.04 -0.03 0.19 -0.04 3.22 3.29 3idyA1 ARG 419 HD3 -0.02 0.25 0.11 -0.04 3.22 3.52 3idyA1 ILE 420 H -0.11 0.22 0.10 -0.55 8.25 7.92 3idyA1 ILE 420 HA -0.16 0.39 1.10 -0.75 4.18 4.76 3idyA1 ILE 420 HB -0.22 0.01 0.10 -0.04 1.89 1.74 3idyA1 ILE 420 HG12 -1.71 0.01 -0.23 -0.04 1.49 -0.49 3idyA1 ILE 420 HG13 -0.60 -0.11 -0.61 -0.04 1.21 -0.15 3idyA1 ILE 420 HG23 -0.17 -0.02 -0.24 -0.04 0.93 0.46 3idyA1 ILE 420 HD13 -0.49 0.03 -0.09 -0.04 0.88 0.30 3idyA1 LYS 421 H 0.19 0.68 0.29 -0.55 8.42 9.03 3idyA1 LYS 421 HA 0.04 0.15 0.99 -0.75 4.32 4.74 3idyA1 LYS 421 HB2 0.21 0.00 0.01 -0.04 1.87 2.05 3idyA1 LYS 421 HB3 0.06 0.09 0.02 -0.04 1.79 1.92 3idyA1 LYS 421 HG2 -0.04 -0.07 -0.42 -0.04 1.46 0.89 3idyA1 LYS 421 HG3 -0.15 -0.02 -0.09 -0.04 1.46 1.16 3idyA1 LYS 421 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 3idyA1 LYS 421 HD3 -0.03 0.07 0.07 -0.04 1.68 1.76 3idyA1 LYS 421 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.80 3idyA1 LYS 421 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.90 3idyA1 GLN 422 H 0.07 0.13 0.18 -0.55 8.47 8.30 3idyA1 GLN 422 HA 0.26 0.24 0.87 -0.75 4.36 4.98 3idyA1 GLN 422 HB2 0.05 -0.03 0.13 -0.04 2.15 2.25 3idyA1 GLN 422 HB3 0.07 -0.04 -0.04 -0.04 2.02 1.97 3idyA1 GLN 422 HG2 0.17 0.07 -0.15 -0.04 2.40 2.44 3idyA1 GLN 422 HG3 0.08 -0.01 -0.03 -0.04 2.39 2.39 3idyA1 GLN 422 HE21 0.19 0.01 -0.02 -0.04 6.97 7.11 3idyA1 GLN 422 HE22 0.10 0.07 -0.04 -0.04 7.69 7.78 3idyA1 ILE 423 H 0.33 0.47 0.08 -0.55 8.25 8.58 3idyA1 ILE 423 HA -0.04 0.12 0.83 -0.75 4.18 4.32 3idyA1 ILE 423 HB 0.04 0.05 0.10 -0.04 1.89 2.04 3idyA1 ILE 423 HG12 0.03 0.15 -0.33 -0.04 1.49 1.30 3idyA1 ILE 423 HG13 0.24 0.05 -0.57 -0.04 1.21 0.89 3idyA1 ILE 423 HG23 -0.09 -0.04 -0.07 -0.04 0.93 0.69 3idyA1 ILE 423 HD13 -0.33 -0.00 -0.12 -0.04 0.88 0.38 3idyA1 ILE 424 H -0.34 0.20 0.04 -0.55 8.25 7.61 3idyA1 ILE 424 HA -2.02 0.12 0.42 -0.75 4.18 1.95 3idyA1 ILE 424 HB -0.43 -0.02 0.11 -0.04 1.89 1.51 3idyA1 ILE 424 HG12 -0.72 0.04 0.01 -0.04 1.49 0.79 3idyA1 ILE 424 HG13 -2.00 0.04 0.03 -0.04 1.21 -0.77 3idyA1 ILE 424 HG23 -0.49 0.03 -0.14 -0.04 0.93 0.29 3idyA1 ILE 424 HD13 -0.35 -0.02 -0.02 -0.04 0.88 0.45 3idyA1 ASN 425 H -0.16 0.06 -0.15 -0.55 8.53 7.73 3idyA1 ASN 425 HA -0.03 0.13 0.33 -0.75 4.76 4.43 3idyA1 ASN 425 HB2 -0.01 0.06 0.10 -0.04 2.88 2.99 3idyA1 ASN 425 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.74 3idyA1 ASN 425 HD21 -0.02 -0.02 -0.12 -0.04 7.03 6.83 3idyA1 ASN 425 HD22 0.01 0.05 -0.17 -0.04 7.74 7.59 3idyA1 MET 426 H 0.06 0.22 -0.71 -0.55 8.47 7.50 3idyA1 MET 426 HA 0.20 0.18 0.74 -0.75 4.52 4.89 3idyA1 MET 426 HB2 0.26 0.10 0.05 -0.04 2.15 2.52 3idyA1 MET 426 HB3 0.49 -0.04 0.08 -0.04 2.03 2.52 3idyA1 MET 426 HG2 0.09 -0.03 -0.17 -0.04 2.63 2.48 3idyA1 MET 426 HG3 -0.07 -0.05 -0.06 -0.04 2.56 2.34 3idyA1 MET 426 HE3 0.22 0.03 0.05 -0.04 2.10 2.36 3idyA1 TRP 427 H 0.31 0.48 -0.18 -0.55 7.97 8.04 3idyA1 TRP 427 HA 0.12 -0.04 0.61 -0.75 4.62 4.55 3idyA1 TRP 427 HB2 0.07 0.21 0.16 -0.04 3.23 3.62 3idyA1 TRP 427 HB3 0.05 0.05 0.04 -0.04 3.23 3.34 3idyA1 TRP 427 HD1 0.15 -0.01 -0.08 -0.04 7.22 7.24 3idyA1 TRP 427 HE1 0.04 -0.00 0.02 -0.04 10.20 10.22 3idyA1 TRP 427 HE3 0.01 0.02 -0.12 -0.04 7.59 7.46 3idyA1 TRP 427 HZ2 -0.04 0.00 -0.02 -0.04 7.44 7.34 3idyA1 TRP 427 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 3idyA1 TRP 427 HH2 -0.04 -0.00 -0.01 -0.04 7.19 7.10 3idyA1 CYS 428 H 0.22 0.10 0.23 -0.55 8.50 8.51 3idyA1 CYS 428 HA 0.20 0.13 0.46 -0.75 4.58 4.63 3idyA1 CYS 428 HB2 0.27 -0.04 0.19 -0.04 2.97 3.34 3idyA1 CYS 428 HB3 0.35 -0.05 0.22 -0.04 2.97 3.45 3idyA1 LYS 429 H 0.14 0.24 0.09 -0.55 8.42 8.33 3idyA1 LYS 429 HA 0.14 0.26 0.96 -0.75 4.32 4.92 3idyA1 LYS 429 HB2 0.14 0.05 -0.14 -0.04 1.87 1.88 3idyA1 LYS 429 HB3 0.10 -0.01 0.17 -0.04 1.79 2.01 3idyA1 LYS 429 HG2 0.07 -0.07 -0.04 -0.04 1.46 1.37 3idyA1 LYS 429 HG3 0.07 -0.01 -0.19 -0.04 1.46 1.28 3idyA1 LYS 429 HD2 0.09 0.24 -0.45 -0.04 1.69 1.52 3idyA1 LYS 429 HD3 0.12 -0.08 -0.12 -0.04 1.68 1.55 3idyA1 LYS 429 HE2 0.06 0.01 -0.18 -0.04 2.99 2.84 3idyA1 LYS 429 HE3 0.06 -0.09 -0.09 -0.04 2.99 2.83 3idyA1 VAL 430 H 0.09 0.28 -0.04 -0.55 8.24 8.01 3idyA1 VAL 430 HA 0.04 0.15 0.93 -0.75 4.13 4.49 3idyA1 VAL 430 HB 0.04 0.02 -0.01 -0.04 2.12 2.13 3idyA1 VAL 430 HG13 0.05 -0.02 -0.01 -0.04 0.97 0.95 3idyA1 VAL 430 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 3idyA1 GLY 431 H 0.03 0.20 0.06 -0.55 8.43 8.18 3idyA1 GLY 431 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 3idyA1 GLY 431 HA3 0.02 -0.03 0.51 -0.51 4.01 4.01 3idyA1 LYS 432 H 0.03 0.09 0.21 -0.55 8.42 8.19 3idyA1 LYS 432 HA 0.03 0.12 0.48 -0.75 4.32 4.20 3idyA1 LYS 432 HB2 0.02 -0.02 0.08 -0.04 1.87 1.92 3idyA1 LYS 432 HB3 0.03 -0.02 0.13 -0.04 1.79 1.88 3idyA1 LYS 432 HG2 0.04 0.02 -0.24 -0.04 1.46 1.23 3idyA1 LYS 432 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 3idyA1 LYS 432 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 3idyA1 LYS 432 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 3idyA1 LYS 432 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3idyA1 LYS 432 HE3 0.03 0.00 -0.03 -0.04 2.99 2.94 3idyA1 MET 433 H 0.05 0.20 -0.08 -0.55 8.47 8.08 3idyA1 MET 433 HA 0.07 0.06 0.48 -0.75 4.52 4.37 3idyA1 MET 433 HB2 0.05 0.07 0.06 -0.04 2.15 2.30 3idyA1 MET 433 HB3 0.07 0.03 -0.04 -0.04 2.03 2.04 3idyA1 MET 433 HG2 0.03 -0.08 0.06 -0.04 2.63 2.60 3idyA1 MET 433 HG3 0.03 0.01 0.01 -0.04 2.56 2.56 3idyA1 MET 433 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 3idyA1 MET 434 H 0.12 0.16 0.19 -0.55 8.47 8.39 3idyA1 MET 434 HA 0.18 0.33 0.95 -0.75 4.52 5.22 3idyA1 MET 434 HB2 0.15 0.04 -0.02 -0.04 2.15 2.27 3idyA1 MET 434 HB3 0.19 -0.08 0.08 -0.04 2.03 2.18 3idyA1 MET 434 HG2 0.45 -0.06 -0.31 -0.04 2.63 2.67 3idyA1 MET 434 HG3 0.31 0.17 -0.10 -0.04 2.56 2.91 3idyA1 MET 434 HE3 0.29 -0.03 -0.07 -0.04 2.10 2.25 3idyA1 TYR 435 H 0.27 0.72 0.18 -0.55 8.29 8.91 3idyA1 TYR 435 HA 0.02 0.12 0.84 -0.75 4.56 4.78 3idyA1 TYR 435 HB2 0.05 -0.00 -0.05 -0.04 3.06 3.01 3idyA1 TYR 435 HB3 0.06 -0.04 0.17 -0.04 2.98 3.14 3idyA1 TYR 435 HD2 0.04 -0.03 0.00 -0.04 7.15 7.12 3idyA1 TYR 435 HE2 0.13 -0.10 0.01 -0.04 6.85 6.85 3idyA1 ALA 436 H -0.04 0.18 0.14 -0.55 8.40 8.13 3idyA1 ALA 436 HA -1.33 0.11 0.65 -0.75 4.34 3.01 3idyA1 ALA 436 HB3 -0.26 0.01 0.08 -0.04 1.41 1.20 3idyA1 PRO 437 HA -0.82 0.04 0.40 -0.51 4.44 3.55 3idyA1 PRO 437 HB2 -0.86 0.20 -0.29 -0.04 2.28 1.29 3idyA1 PRO 437 HB3 -1.16 -0.05 0.06 -0.04 2.02 0.82 3idyA1 PRO 437 HG2 -0.81 -0.09 0.08 -0.04 2.03 1.17 3idyA1 PRO 437 HG3 -0.64 0.01 0.13 -0.04 2.03 1.49 3idyA1 PRO 437 HD2 -1.94 0.07 0.19 -0.04 3.68 1.97 3idyA1 PRO 437 HD3 -1.80 0.31 0.46 -0.04 3.65 2.59 3idyA1 PRO 438 HA -0.66 0.05 0.40 -0.51 4.44 3.72 3idyA1 PRO 438 HB2 -0.78 0.03 -0.08 -0.04 2.28 1.41 3idyA1 PRO 438 HB3 -1.31 -0.04 0.01 -0.04 2.02 0.65 3idyA1 PRO 438 HG2 -0.68 0.05 -0.06 -0.04 2.03 1.30 3idyA1 PRO 438 HG3 -1.01 0.07 -0.01 -0.04 2.03 1.05 3idyA1 PRO 438 HD2 -1.50 0.08 0.12 -0.04 3.68 2.33 3idyA1 PRO 438 HD3 -0.39 0.12 0.15 -0.04 3.65 3.50 3idyA1 ILE 439 H -0.39 0.02 0.14 -0.55 8.25 7.48 3idyA1 ILE 439 HA -0.21 0.20 0.01 -0.75 4.18 3.42 3idyA1 ILE 439 HB -0.13 -0.11 0.14 -0.04 1.89 1.74 3idyA1 ILE 439 HG12 -0.10 0.01 0.04 -0.04 1.49 1.40 3idyA1 ILE 439 HG13 -0.18 0.11 0.02 -0.04 1.21 1.11 3idyA1 ILE 439 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.79 3idyA1 ILE 439 HD13 -0.25 -0.04 0.11 -0.04 0.88 0.66 3idyA1 SER 440 H -0.16 -0.15 0.07 -0.55 8.46 7.67 3idyA1 SER 440 HA -0.10 0.25 0.42 -0.75 4.49 4.30 3idyA1 SER 440 HB2 -0.05 -0.08 -0.16 -0.04 3.95 3.62 3idyA1 SER 440 HB3 -0.03 -0.07 0.17 -0.04 3.93 3.95 3idyA1 GLY 441 H -0.03 0.17 0.14 -0.55 8.43 8.16 3idyA1 GLY 441 HA2 -0.01 0.13 0.48 -0.51 4.01 4.10 3idyA1 GLY 441 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 3idyA1 GLN 442 H -0.07 -0.37 -0.76 -0.55 8.47 6.72 3idyA1 GLN 442 HA 0.05 0.14 0.45 -0.75 4.36 4.25 3idyA1 GLN 442 HB2 -0.16 -0.42 0.15 -0.04 2.15 1.68 3idyA1 GLN 442 HB3 -0.29 0.09 -0.02 -0.04 2.02 1.76 3idyA1 GLN 442 HG2 -0.52 -0.19 0.08 -0.04 2.40 1.73 3idyA1 GLN 442 HG3 -0.10 0.11 -0.05 -0.04 2.39 2.30 3idyA1 GLN 442 HE21 0.06 0.04 0.01 -0.04 6.97 7.03 3idyA1 GLN 442 HE22 -0.06 -0.00 0.02 -0.04 7.69 7.60 3idyA1 ILE 443 H -0.18 0.10 -0.05 -0.55 8.25 7.57 3idyA1 ILE 443 HA 0.02 0.12 0.73 -0.75 4.18 4.29 3idyA1 ILE 443 HB -0.26 0.12 -0.02 -0.04 1.89 1.69 3idyA1 ILE 443 HG12 -0.48 0.04 -0.12 -0.04 1.49 0.89 3idyA1 ILE 443 HG13 -0.54 -0.22 -0.11 -0.04 1.21 0.30 3idyA1 ILE 443 HG23 -0.02 0.02 -0.27 -0.04 0.93 0.63 3idyA1 ILE 443 HD13 -1.38 0.05 -0.11 -0.04 0.88 -0.60 3idyA1 ARG 444 H 0.04 0.24 0.15 -0.55 8.46 8.34 3idyA1 ARG 444 HA 0.00 0.08 0.70 -0.75 4.34 4.36 3idyA1 ARG 444 HB2 0.03 -0.02 0.12 -0.04 1.90 1.98 3idyA1 ARG 444 HB3 0.03 0.00 0.23 -0.04 1.80 2.01 3idyA1 ARG 444 HG2 -0.00 0.26 -0.03 -0.04 1.67 1.85 3idyA1 ARG 444 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 3idyA1 ARG 444 HD2 0.01 -0.07 0.00 -0.04 3.22 3.12 3idyA1 ARG 444 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 3idyA1 CYS 445 H -0.02 0.16 0.16 -0.55 8.50 8.24 3idyA1 CYS 445 HA -0.08 0.03 0.48 -0.75 4.58 4.26 3idyA1 CYS 445 HB2 -0.03 0.07 0.06 -0.04 2.97 3.02 3idyA1 CYS 445 HB3 -0.30 -0.10 -0.00 -0.04 2.97 2.53 3idyA1 SER 446 H -0.13 0.03 0.09 -0.55 8.46 7.90 3idyA1 SER 446 HA -0.13 -0.06 0.49 -0.75 4.49 4.03 3idyA1 SER 446 HB2 -0.05 0.13 0.57 -0.04 3.95 4.56 3idyA1 SER 446 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 3idyA1 SER 447 H -0.13 0.20 0.22 -0.55 8.46 8.20 3idyA1 SER 447 HA -0.06 0.26 0.85 -0.75 4.49 4.78 3idyA1 SER 447 HB2 -0.09 -0.29 0.21 -0.04 3.95 3.73 3idyA1 SER 447 HB3 -0.09 0.18 -0.15 -0.04 3.93 3.83 3idyA1 ASN 448 H -0.07 0.13 0.18 -0.55 8.53 8.23 3idyA1 ASN 448 HA -0.05 0.20 0.91 -0.75 4.76 5.07 3idyA1 ASN 448 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.88 3idyA1 ASN 448 HB3 -0.02 0.05 -0.16 -0.04 2.79 2.61 3idyA1 ASN 448 HD21 -0.02 0.03 -0.10 -0.04 7.03 6.90 3idyA1 ASN 448 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.60 3idyA1 ILE 449 H -0.03 0.63 0.16 -0.55 8.25 8.46 3idyA1 ILE 449 HA -0.04 0.18 0.62 -0.75 4.18 4.18 3idyA1 ILE 449 HB 0.09 -0.10 0.19 -0.04 1.89 2.03 3idyA1 ILE 449 HG12 -0.13 -0.03 -0.10 -0.04 1.49 1.18 3idyA1 ILE 449 HG13 -0.07 0.22 0.07 -0.04 1.21 1.38 3idyA1 ILE 449 HG23 0.09 -0.01 -0.04 -0.04 0.93 0.93 3idyA1 ILE 449 HD13 -0.20 -0.02 -0.08 -0.04 0.88 0.55 3idyA1 THR 450 H -0.01 0.62 0.38 -0.55 8.28 8.71 3idyA1 THR 450 HA -0.01 0.14 0.80 -0.75 4.39 4.57 3idyA1 THR 450 HB -0.01 0.07 -0.30 -0.04 4.32 4.04 3idyA1 THR 450 HG23 -0.02 0.10 -0.33 -0.04 1.22 0.92 3idyA1 GLY 451 H 0.01 0.21 0.30 -0.55 8.43 8.41 3idyA1 GLY 451 HA2 0.01 0.07 0.63 -0.51 4.01 4.20 3idyA1 GLY 451 HA3 0.01 0.14 0.42 -0.51 4.01 4.07 3idyA1 LEU 452 H 0.04 0.48 0.35 -0.55 8.37 8.69 3idyA1 LEU 452 HA 0.10 0.24 0.91 -0.75 4.35 4.86 3idyA1 LEU 452 HB2 0.08 -0.07 0.01 -0.04 1.64 1.61 3idyA1 LEU 452 HB3 0.18 0.01 0.04 -0.04 1.64 1.83 3idyA1 LEU 452 HG 0.25 0.08 -0.01 -0.04 1.64 1.92 3idyA1 LEU 452 HD13 0.00 -0.05 -0.40 -0.04 0.93 0.44 3idyA1 LEU 452 HD23 0.20 0.00 -0.11 -0.04 0.89 0.94 3idyA1 LEU 453 H 0.10 0.58 0.18 -0.55 8.37 8.69 3idyA1 LEU 453 HA 0.08 0.36 1.02 -0.75 4.35 5.05 3idyA1 LEU 453 HB2 0.07 -0.12 0.03 -0.04 1.64 1.58 3idyA1 LEU 453 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.56 3idyA1 LEU 453 HG 0.06 0.02 -0.48 -0.04 1.64 1.20 3idyA1 LEU 453 HD13 0.06 -0.05 -0.11 -0.04 0.93 0.79 3idyA1 LEU 453 HD23 0.06 0.04 -0.07 -0.04 0.89 0.88 3idyA1 LEU 454 H 0.12 0.40 0.15 -0.55 8.37 8.49 3idyA1 LEU 454 HA 0.09 0.24 0.85 -0.75 4.35 4.77 3idyA1 LEU 454 HB2 0.24 -0.02 -0.02 -0.04 1.64 1.80 3idyA1 LEU 454 HB3 0.34 0.03 -0.03 -0.04 1.64 1.94 3idyA1 LEU 454 HG 0.15 -0.09 -0.15 -0.04 1.64 1.51 3idyA1 LEU 454 HD13 0.18 0.01 -0.16 -0.04 0.93 0.91 3idyA1 LEU 454 HD23 0.27 0.01 -0.25 -0.04 0.89 0.87 3idyA1 THR 455 H 0.11 0.67 0.37 -0.55 8.28 8.89 3idyA1 THR 455 HA 0.07 0.14 0.86 -0.75 4.39 4.71 3idyA1 THR 455 HB 0.01 0.13 0.05 -0.04 4.32 4.47 3idyA1 THR 455 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.10 3idyA1 ARG 456 H -0.02 0.31 0.19 -0.55 8.46 8.39 3idyA1 ARG 456 HA -0.44 0.17 0.72 -0.75 4.34 4.03 3idyA1 ARG 456 HB2 -0.14 -0.03 0.04 -0.04 1.90 1.73 3idyA1 ARG 456 HB3 -0.19 -0.04 0.00 -0.04 1.80 1.53 3idyA1 ARG 456 HG2 -0.71 0.10 -0.01 -0.04 1.67 1.00 3idyA1 ARG 456 HG3 -1.97 -0.04 -0.08 -0.04 1.67 -0.45 3idyA1 ARG 456 HD2 -1.30 -0.01 -0.08 -0.04 3.22 1.79 3idyA1 ARG 456 HD3 -0.40 0.01 -0.08 -0.04 3.22 2.71 3idyA1 ASP 457 H -0.35 0.82 0.44 -0.55 8.40 8.77 3idyA1 ASP 457 HA -0.10 0.02 0.75 -0.75 4.63 4.54 3idyA1 ASP 457 HB2 -0.16 -0.02 0.30 -0.04 2.71 2.80 3idyA1 ASP 457 HB3 -0.09 0.00 0.04 -0.04 2.70 2.62 3idyA1 GLY 458 H -0.07 0.09 0.12 -0.55 8.43 8.03 3idyA1 GLY 458 HA2 -0.08 0.22 0.57 -0.51 4.01 4.21 3idyA1 GLY 458 HA3 -0.04 -0.05 0.36 -0.51 4.01 3.77 3idyA1 GLY 459 H -0.02 0.14 0.15 -0.55 8.43 8.16 3idyA1 GLY 459 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 3idyA1 GLY 459 HA3 -0.02 0.05 0.43 -0.51 4.01 3.96 3idyA1 ASN 460 H -0.02 0.18 0.17 -0.55 8.53 8.32 3idyA1 ASN 460 HA -0.01 0.11 0.58 -0.75 4.76 4.69 3idyA1 ASN 460 HB2 -0.01 -0.04 0.14 -0.04 2.88 2.93 3idyA1 ASN 460 HB3 -0.01 0.04 0.16 -0.04 2.79 2.95 3idyA1 ASN 460 HD21 -0.00 0.00 0.04 -0.04 7.03 7.03 3idyA1 ASN 460 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 3idyA1 SER 461 H -0.03 0.26 -1.05 -0.55 8.46 7.09 3idyA1 SER 461 HA -0.03 0.15 0.78 -0.75 4.49 4.64 3idyA1 SER 461 HB2 -0.06 -0.02 -0.12 -0.04 3.95 3.70 3idyA1 SER 461 HB3 -0.08 0.07 -0.06 -0.04 3.93 3.82 3idyA1 ASN 462 H -0.01 0.12 -0.23 -0.55 8.53 7.87 3idyA1 ASN 462 HA -0.00 0.25 0.88 -0.75 4.76 5.13 3idyA1 ASN 462 HB2 0.00 -0.01 0.03 -0.04 2.88 2.86 3idyA1 ASN 462 HB3 0.01 -0.02 0.21 -0.04 2.79 2.95 3idyA1 ASN 462 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 3idyA1 ASN 462 HD22 0.02 -0.03 0.04 -0.04 7.74 7.72 3idyA1 ASN 463 H 0.01 0.29 -0.12 -0.55 8.53 8.16 3idyA1 ASN 463 HA 0.02 0.07 0.29 -0.75 4.76 4.38 3idyA1 ASN 463 HB2 0.01 -0.04 -0.25 -0.04 2.88 2.56 3idyA1 ASN 463 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 3idyA1 ASN 463 HD21 0.01 -0.04 0.05 -0.04 7.03 7.00 3idyA1 ASN 463 HD22 0.01 -0.05 0.01 -0.04 7.74 7.66 3idyA1 GLU 464 H 0.01 0.14 0.10 -0.55 8.60 8.30 3idyA1 GLU 464 HA 0.02 0.13 0.47 -0.75 4.29 4.15 3idyA1 GLU 464 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 3idyA1 GLU 464 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 3idyA1 GLU 464 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 3idyA1 GLU 464 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3idyA1 SER 465 H 0.01 0.11 -0.14 -0.55 8.46 7.90 3idyA1 SER 465 HA 0.05 0.04 0.73 -0.75 4.49 4.56 3idyA1 SER 465 HB2 0.03 0.19 0.06 -0.04 3.95 4.19 3idyA1 SER 465 HB3 0.03 0.08 -0.23 -0.04 3.93 3.77 3idyA1 GLU 466 H 0.04 0.61 0.35 -0.55 8.60 9.05 3idyA1 GLU 466 HA -0.13 0.26 1.01 -0.75 4.29 4.67 3idyA1 GLU 466 HB2 0.08 -0.01 0.07 -0.04 2.09 2.19 3idyA1 GLU 466 HB3 -0.39 -0.03 0.00 -0.04 1.99 1.53 3idyA1 GLU 466 HG2 -0.03 -0.02 -0.20 -0.04 2.34 2.04 3idyA1 GLU 466 HG3 -0.11 0.02 -0.03 -0.04 2.34 2.17 3idyA1 ILE 467 H -0.30 0.26 0.25 -0.55 8.25 7.92 3idyA1 ILE 467 HA -0.00 0.31 1.24 -0.75 4.18 4.98 3idyA1 ILE 467 HB -0.10 -0.03 0.15 -0.04 1.89 1.86 3idyA1 ILE 467 HG12 0.00 0.06 -0.10 -0.04 1.49 1.41 3idyA1 ILE 467 HG13 -0.04 -0.02 -0.29 -0.04 1.21 0.82 3idyA1 ILE 467 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 3idyA1 ILE 467 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.74 3idyA1 PHE 468 H 0.22 0.81 0.43 -0.55 8.34 9.25 3idyA1 PHE 468 HA 0.01 0.23 1.05 -0.75 4.62 5.16 3idyA1 PHE 468 HB2 0.11 0.00 0.04 -0.04 3.15 3.26 3idyA1 PHE 468 HB3 0.16 -0.04 -0.05 -0.04 3.06 3.08 3idyA1 PHE 468 HD2 -0.09 0.04 -0.20 -0.04 7.28 6.99 3idyA1 PHE 468 HE2 -0.13 0.01 -0.17 -0.04 7.38 7.05 3idyA1 PHE 468 HZ -0.76 0.05 -0.14 -0.04 7.32 6.42 3idyA1 ARG 469 H 0.12 0.58 0.38 -0.55 8.46 8.99 3idyA1 ARG 469 HA 0.10 0.37 1.03 -0.75 4.34 5.08 3idyA1 ARG 469 HB2 0.01 -0.08 0.05 -0.04 1.90 1.84 3idyA1 ARG 469 HB3 0.00 0.07 0.01 -0.04 1.80 1.83 3idyA1 ARG 469 HG2 0.07 0.14 -0.18 -0.04 1.67 1.67 3idyA1 ARG 469 HG3 0.03 -0.12 -0.31 -0.04 1.67 1.23 3idyA1 ARG 469 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.07 3idyA1 ARG 469 HD3 0.02 0.18 -0.01 -0.04 3.22 3.38 3idyA1 PRO 470 HA -0.29 0.02 0.54 -0.51 4.44 4.21 3idyA1 PRO 470 HB2 -0.25 0.07 0.05 -0.04 2.28 2.10 3idyA1 PRO 470 HB3 -0.65 -0.04 0.07 -0.04 2.02 1.37 3idyA1 PRO 470 HG2 -0.54 -0.02 0.08 -0.04 2.03 1.51 3idyA1 PRO 470 HG3 -3.13 0.01 0.03 -0.04 2.03 -1.11 3idyA1 PRO 470 HD2 -0.15 0.04 0.13 -0.04 3.68 3.65 3idyA1 PRO 470 HD3 -0.22 0.35 0.26 -0.04 3.65 4.00 3idyA1 GLY 471 H -0.02 0.77 0.47 -0.55 8.43 9.10 3idyA1 GLY 471 HA2 0.01 0.23 0.85 -0.51 4.01 4.59 3idyA1 GLY 471 HA3 0.02 -0.07 0.29 -0.51 4.01 3.75 3idyA1 GLY 472 H 0.04 0.14 0.15 -0.55 8.43 8.21 3idyA1 GLY 472 HA2 0.06 0.00 0.40 -0.51 4.01 3.96 3idyA1 GLY 472 HA3 0.09 0.01 0.66 -0.51 4.01 4.26 3idyA1 GLY 473 H 0.15 0.22 0.20 -0.55 8.43 8.46 3idyA1 GLY 473 HA2 0.24 0.06 0.29 -0.51 4.01 4.09 3idyA1 GLY 473 HA3 0.10 0.18 0.68 -0.51 4.01 4.46 3idyA1 ASP 474 H 0.08 0.01 -0.46 -0.55 8.40 7.48 3idyA1 ASP 474 HA 0.08 0.20 0.86 -0.75 4.63 5.02 3idyA1 ASP 474 HB2 0.03 0.13 -0.02 -0.04 2.71 2.82 3idyA1 ASP 474 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 3idyA1 MET 475 H 0.09 0.30 0.09 -0.55 8.47 8.40 3idyA1 MET 475 HA 0.05 0.08 0.22 -0.75 4.52 4.12 3idyA1 MET 475 HB2 0.16 0.05 0.10 -0.04 2.15 2.41 3idyA1 MET 475 HB3 0.20 0.09 0.03 -0.04 2.03 2.31 3idyA1 MET 475 HG2 0.23 0.01 -0.02 -0.04 2.63 2.80 3idyA1 MET 475 HG3 0.27 0.10 0.03 -0.04 2.56 2.91 3idyA1 MET 475 HE3 -0.07 0.05 -0.02 -0.04 2.10 2.02 3idyA1 ARG 476 H -0.11 0.08 -0.27 -0.55 8.46 7.61 3idyA1 ARG 476 HA 0.02 0.15 0.42 -0.75 4.34 4.17 3idyA1 ARG 476 HB2 -0.05 -0.04 0.02 -0.04 1.90 1.79 3idyA1 ARG 476 HB3 -0.03 0.03 -0.06 -0.04 1.80 1.70 3idyA1 ARG 476 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.56 3idyA1 ARG 476 HG3 -0.42 0.05 -0.03 -0.04 1.67 1.22 3idyA1 ARG 476 HD2 0.07 0.04 -0.02 -0.04 3.22 3.27 3idyA1 ARG 476 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 3idyA1 ASP 477 H 0.01 0.26 -0.22 -0.55 8.40 7.90 3idyA1 ASP 477 HA 0.02 0.05 0.42 -0.75 4.63 4.36 3idyA1 ASP 477 HB2 0.03 0.19 0.15 -0.04 2.71 3.04 3idyA1 ASP 477 HB3 0.04 0.04 -0.05 -0.04 2.70 2.68 3idyA1 ASN 478 H 0.02 0.15 -0.26 -0.55 8.53 7.90 3idyA1 ASN 478 HA -0.01 0.05 0.40 -0.75 4.76 4.44 3idyA1 ASN 478 HB2 -0.13 0.21 0.21 -0.04 2.88 3.12 3idyA1 ASN 478 HB3 -0.29 0.04 -0.05 -0.04 2.79 2.45 3idyA1 ASN 478 HD21 -0.03 0.08 -0.04 -0.04 7.03 7.01 3idyA1 ASN 478 HD22 -0.13 0.06 0.01 -0.04 7.74 7.64 3idyA1 TRP 479 H 0.14 0.46 -0.08 -0.55 7.97 7.94 3idyA1 TRP 479 HA 0.05 0.06 0.33 -0.75 4.62 4.31 3idyA1 TRP 479 HB2 -0.01 0.05 0.12 -0.04 3.23 3.34 3idyA1 TRP 479 HB3 0.03 -0.08 -0.05 -0.04 3.23 3.10 3idyA1 TRP 479 HD1 -0.09 -0.03 -0.15 -0.04 7.22 6.91 3idyA1 TRP 479 HE1 0.21 0.05 -0.05 -0.04 10.20 10.37 3idyA1 TRP 479 HE3 0.02 -0.10 -0.06 -0.04 7.59 7.40 3idyA1 TRP 479 HZ2 0.06 0.09 -0.07 -0.04 7.44 7.48 3idyA1 TRP 479 HZ3 -0.03 -0.03 -0.10 -0.04 7.13 6.93 3idyA1 TRP 479 HH2 -0.01 0.03 -0.08 -0.04 7.19 7.09 3idyA1 ARG 480 H 0.23 0.52 -0.25 -0.55 8.46 8.41 3idyA1 ARG 480 HA 0.34 -0.03 0.37 -0.75 4.34 4.26 3idyA1 ARG 480 HB2 0.14 0.11 0.11 -0.04 1.90 2.22 3idyA1 ARG 480 HB3 0.44 -0.03 -0.11 -0.04 1.80 2.06 3idyA1 ARG 480 HG2 0.17 0.01 -0.00 -0.04 1.67 1.81 3idyA1 ARG 480 HG3 0.05 0.03 0.00 -0.04 1.67 1.71 3idyA1 ARG 480 HD2 -0.87 -0.04 -0.13 -0.04 3.22 2.13 3idyA1 ARG 480 HD3 -0.40 0.08 -0.10 -0.04 3.22 2.76 3idyA1 SER 481 H 0.20 0.44 -0.40 -0.55 8.46 8.15 3idyA1 SER 481 HA 0.23 -0.02 0.26 -0.75 4.49 4.21 3idyA1 SER 481 HB2 0.09 -0.04 0.04 -0.04 3.95 3.99 3idyA1 SER 481 HB3 0.10 0.03 0.13 -0.04 3.93 4.15 3idyA1 GLU 482 H 0.24 0.34 -0.59 -0.55 8.60 8.05 3idyA1 GLU 482 HA 0.27 0.18 0.81 -0.75 4.29 4.79 3idyA1 GLU 482 HB2 0.19 0.09 0.02 -0.04 2.09 2.35 3idyA1 GLU 482 HB3 0.26 -0.06 -0.01 -0.04 1.99 2.14 3idyA1 GLU 482 HG2 0.06 0.01 -0.21 -0.04 2.34 2.16 3idyA1 GLU 482 HG3 0.01 0.01 -0.08 -0.04 2.34 2.24 3idyA1 LEU 483 H 0.30 0.36 0.02 -0.55 8.37 8.50 3idyA1 LEU 483 HA 0.29 0.13 0.71 -0.75 4.35 4.73 3idyA1 LEU 483 HB2 0.24 0.06 -0.00 -0.04 1.64 1.89 3idyA1 LEU 483 HB3 0.15 -0.11 0.12 -0.04 1.64 1.76 3idyA1 LEU 483 HG 0.31 0.14 -0.09 -0.04 1.64 1.96 3idyA1 LEU 483 HD13 0.02 -0.04 -0.19 -0.04 0.93 0.68 3idyA1 LEU 483 HD23 0.05 0.02 -0.14 -0.04 0.89 0.77 3idyA1 TYR 484 H 0.25 0.32 -0.31 -0.55 8.29 7.99 3idyA1 TYR 484 HA 0.25 -0.01 0.40 -0.75 4.56 4.45 3idyA1 TYR 484 HB2 -0.70 -0.11 -0.06 -0.04 3.06 2.15 3idyA1 TYR 484 HB3 -0.16 0.17 0.00 -0.04 2.98 2.95 3idyA1 TYR 484 HD2 -0.12 0.02 -0.33 -0.04 7.15 6.68 3idyA1 TYR 484 HE2 -0.05 0.04 -0.06 -0.04 6.85 6.73 3idyA1 LYS 485 H -0.89 0.16 -0.33 -0.55 8.42 6.80 3idyA1 LYS 485 HA -0.39 0.13 0.55 -0.75 4.32 3.85 3idyA1 LYS 485 HB2 -0.49 -0.06 0.21 -0.04 1.87 1.49 3idyA1 LYS 485 HB3 -0.77 0.02 -0.02 -0.04 1.79 0.97 3idyA1 LYS 485 HG2 -0.97 0.04 -0.05 -0.04 1.46 0.43 3idyA1 LYS 485 HG3 -1.08 -0.05 -0.10 -0.04 1.46 0.18 3idyA1 LYS 485 HD2 -0.35 0.11 0.00 -0.04 1.69 1.41 3idyA1 LYS 485 HD3 -0.55 0.01 -0.04 -0.04 1.68 1.06 3idyA1 LYS 485 HE2 -0.25 0.07 -0.01 -0.04 2.99 2.77 3idyA1 LYS 485 HE3 -0.23 -0.06 -0.03 -0.04 2.99 2.63 3idyA1 TYR 486 H -0.13 0.38 -0.39 -0.55 8.29 7.61 3idyA1 TYR 486 HA -0.13 0.44 1.13 -0.75 4.56 5.25 3idyA1 TYR 486 HB2 -0.08 0.01 0.02 -0.04 3.06 2.97 3idyA1 TYR 486 HB3 -0.04 -0.07 -0.01 -0.04 2.98 2.83 3idyA1 TYR 486 HD2 -0.04 0.02 -0.08 -0.04 7.15 7.00 3idyA1 TYR 486 HE2 0.03 0.09 -0.04 -0.04 6.85 6.89 3idyA1 LYS 487 H 0.23 0.39 0.27 -0.55 8.42 8.76 3idyA1 LYS 487 HA 0.16 0.00 0.55 -0.75 4.32 4.28 3idyA1 LYS 487 HB2 0.47 0.10 -0.03 -0.04 1.87 2.37 3idyA1 LYS 487 HB3 0.57 -0.03 0.00 -0.04 1.79 2.30 3idyA1 LYS 487 HG2 0.18 0.06 -0.27 -0.04 1.46 1.40 3idyA1 LYS 487 HG3 0.20 -0.04 0.12 -0.04 1.46 1.71 3idyA1 LYS 487 HD2 0.26 0.02 0.11 -0.04 1.69 2.04 3idyA1 LYS 487 HD3 0.11 -0.07 -0.06 -0.04 1.68 1.62 3idyA1 LYS 487 HE2 0.09 -0.01 -0.03 -0.04 2.99 2.99 3idyA1 LYS 487 HE3 0.11 -0.02 0.06 -0.04 2.99 3.10 3idyA1 VAL 488 H 0.10 0.09 0.19 -0.55 8.24 8.06 3idyA1 VAL 488 HA 0.15 0.30 0.99 -0.75 4.13 4.81 3idyA1 VAL 488 HB 0.07 -0.02 0.03 -0.04 2.12 2.15 3idyA1 VAL 488 HG13 0.03 -0.03 0.10 -0.04 0.97 1.03 3idyA1 VAL 488 HG23 0.13 0.03 -0.09 -0.04 0.95 0.99 3idyA1 VAL 489 H 0.19 0.71 0.42 -0.55 8.24 9.00 3idyA1 VAL 489 HA 0.17 0.15 0.90 -0.75 4.13 4.60 3idyA1 VAL 489 HB 0.06 0.03 0.06 -0.04 2.12 2.23 3idyA1 VAL 489 HG13 0.08 -0.01 -0.26 -0.04 0.97 0.74 3idyA1 VAL 489 HG23 0.09 0.00 -0.20 -0.04 0.95 0.80 3idyA1 LYS 490 H 0.03 0.13 0.16 -0.55 8.42 8.19 3idyA1 LYS 490 HA -0.43 0.17 0.85 -0.75 4.32 4.16 3idyA1 LYS 490 HB2 -0.12 -0.05 0.11 -0.04 1.87 1.78 3idyA1 LYS 490 HB3 -0.27 0.09 -0.06 -0.04 1.79 1.51 3idyA1 LYS 490 HG2 -1.24 0.09 -0.01 -0.04 1.46 0.25 3idyA1 LYS 490 HG3 -0.08 -0.06 0.00 -0.04 1.46 1.29 3idyA1 LYS 490 HD2 -0.09 -0.03 -0.00 -0.04 1.69 1.53 3idyA1 LYS 490 HD3 -0.24 0.04 -0.01 -0.04 1.68 1.43 3idyA1 LYS 490 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 3idyA1 LYS 490 HE3 0.11 -0.02 -0.02 -0.04 2.99 3.02 3idyA1 ILE 491 H -0.18 0.47 0.17 -0.55 8.25 8.16 3idyA1 ILE 491 HA -0.03 0.06 0.54 -0.75 4.18 4.00 3idyA1 ILE 491 HB -0.00 0.01 -0.15 -0.04 1.89 1.70 3idyA1 ILE 491 HG12 -0.02 0.01 -0.16 -0.04 1.49 1.28 3idyA1 ILE 491 HG13 -0.00 0.01 -0.10 -0.04 1.21 1.08 3idyA1 ILE 491 HG23 -0.06 0.05 -0.12 -0.04 0.93 0.76 3idyA1 ILE 491 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 3idyA1 GLU 492 H -0.03 0.24 0.07 -0.55 8.60 8.33 3idyA1 GLU 492 HA -0.05 0.18 0.41 -0.75 4.29 4.08 3idyA1 GLU 492 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 3idyA1 GLU 492 HB3 -0.03 0.00 0.04 -0.04 1.99 1.96 3idyA1 GLU 492 HG2 -0.04 0.18 -0.02 -0.04 2.34 2.42 3idyA1 GLU 492 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.26