============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 4 1.000 -1.392 19.607 -8.194 -99.200 -91.000 TRP 5 1.040 -0.638 21.305 -12.944 -99.200 -91.000 TRP6 5 1.020 0.923 22.469 -11.593 -99.200 -91.000 TYR 10 0.840 -5.970 22.717 -2.676 -99.200 -91.000 TYR 21 0.840 -5.737 9.101 12.343 -99.200 -91.000 TYR 41 0.840 -5.268 -24.495 14.273 -99.200 -91.000 TRP 48 1.040 -9.936 -32.829 19.094 -99.200 -91.000 TRP6 48 1.020 -7.727 -33.659 19.027 -99.200 -91.000 TRP 52 1.040 -11.644 -36.282 21.430 -99.200 -91.000 TRP6 52 1.020 -12.843 -38.283 21.188 -99.200 -91.000 TYR 62 0.840 -4.732 -52.508 28.415 -99.200 -91.000 TRP 69 1.040 -5.643 -44.525 21.425 -99.200 -91.000 TRP6 69 1.020 -7.890 -44.063 20.873 -99.200 -91.000 HIS 83 0.900 -1.421 -21.642 14.803 -99.200 -91.000 TRP 100 1.040 5.042 5.783 11.590 -99.200 -91.000 TRP6 100 1.020 3.362 6.571 10.134 -99.200 -91.000 TYR 105 0.840 -1.255 10.503 10.100 -99.200 -91.000 HIS 106 0.900 1.387 15.494 15.661 -99.200 -91.000 HIS 107 0.900 -6.627 13.707 15.440 -99.200 -91.000 PHE 121 1.000 -1.379 21.518 -2.426 -99.200 -91.000 TRP 128 1.040 -2.599 30.428 -11.959 -99.200 -91.000 TRP6 128 1.020 -4.417 28.978 -12.240 -99.200 -91.000 TYR 142 0.840 -13.666 38.968 -27.823 -99.200 -91.000 HIS 143 0.900 -16.387 34.521 -25.985 -99.200 -91.000 HIS 154 0.900 -24.587 54.938 -38.424 -99.200 -91.000 TYR 171 0.840 -10.154 36.614 -23.968 -99.200 -91.000 TYR 181 0.840 1.257 34.312 -9.564 -99.200 -91.000 TYR 185 0.840 -1.071 27.694 -9.975 -99.200 -91.000 PHE 192 1.000 2.353 16.215 -5.792 -99.200 -91.000 PHE 198 1.000 2.624 12.977 6.955 -99.200 -91.000 PHE 205 1.000 5.082 2.368 10.818 -99.200 -91.000 PHE 206 1.000 0.516 1.739 6.479 -99.200 -91.000 PHE 211 1.000 10.110 -6.902 4.292 -99.200 -91.000 HIS 214 0.900 7.892 -13.069 6.007 -99.200 -91.000 TYR 229 0.840 4.039 -31.931 14.300 -99.200 -91.000 PHE 232 1.000 1.574 -37.106 17.474 -99.200 -91.000 HIS 234 0.900 11.701 -40.223 19.367 -99.200 -91.000 TRP 247 1.040 -1.357 -53.969 33.445 -99.200 -91.000 TRP6 247 1.020 -3.650 -53.668 33.041 -99.200 -91.000 TRP 248 1.040 -6.455 -58.752 29.249 -99.200 -91.000 TRP6 248 1.020 -7.855 -56.881 29.486 -99.200 -91.000 HIS 252 0.900 -8.535 -57.004 33.867 -99.200 -91.000 TRP 258 1.040 -5.655 -73.725 41.452 -99.200 -91.000 TRP6 258 1.020 -6.721 -73.729 39.335 -99.200 -91.000 PHE 261 1.000 -12.078 -81.941 54.286 -99.200 -91.000 TYR 264 0.840 -19.553 -77.837 61.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i2wA1 SER 14 HA 0.04 -0.01 0.17 -0.75 4.49 3.94 3i2wA1 SER 14 HB2 0.06 -0.11 0.13 -0.04 3.95 3.99 3i2wA1 SER 14 HB3 0.06 0.06 0.08 -0.04 3.93 4.09 3i2wA1 ASP 15 H 0.04 0.10 0.08 -0.55 8.40 8.07 3i2wA1 ASP 15 HA 0.03 0.29 0.90 -0.75 4.63 5.09 3i2wA1 ASP 15 HB2 0.02 -0.00 0.16 -0.04 2.71 2.85 3i2wA1 ASP 15 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 3i2wA1 SER 16 H 0.08 0.06 -0.32 -0.55 8.46 7.72 3i2wA1 SER 16 HA 0.09 0.06 0.43 -0.75 4.49 4.32 3i2wA1 SER 16 HB2 0.14 0.05 0.07 -0.04 3.95 4.17 3i2wA1 SER 16 HB3 0.16 0.07 0.03 -0.04 3.93 4.15 3i2wA1 PHE 17 H 0.12 0.14 0.17 -0.55 8.34 8.23 3i2wA1 PHE 17 HA -0.18 0.10 0.18 -0.75 4.62 3.97 3i2wA1 PHE 17 HB2 -0.30 0.03 0.09 -0.04 3.15 2.93 3i2wA1 PHE 17 HB3 -0.48 -0.05 0.09 -0.04 3.06 2.58 3i2wA1 PHE 17 HD2 -1.32 -0.00 -0.13 -0.04 7.28 5.79 3i2wA1 PHE 17 HE2 -1.21 0.02 -0.04 -0.04 7.38 6.11 3i2wA1 PHE 17 HZ -0.27 0.01 -0.06 -0.04 7.32 6.95 3i2wA1 TRP 18 H 0.22 -0.08 -0.65 -0.55 7.97 6.91 3i2wA1 TRP 18 HA -0.43 0.15 0.39 -0.75 4.62 3.98 3i2wA1 TRP 18 HB2 -0.00 -0.05 -0.05 -0.04 3.23 3.09 3i2wA1 TRP 18 HB3 -0.11 0.03 -0.04 -0.04 3.23 3.08 3i2wA1 TRP 18 HD1 0.05 -0.06 -0.03 -0.04 7.22 7.14 3i2wA1 TRP 18 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.11 3i2wA1 TRP 18 HE3 -0.68 0.00 -0.05 -0.04 7.59 6.83 3i2wA1 TRP 18 HZ2 -0.09 -0.01 -0.01 -0.04 7.44 7.29 3i2wA1 TRP 18 HZ3 -0.64 0.09 -0.15 -0.04 7.13 6.39 3i2wA1 TRP 18 HH2 -0.12 0.19 0.06 -0.04 7.19 7.28 3i2wA1 GLU 19 H 0.12 0.26 -0.25 -0.55 8.60 8.19 3i2wA1 GLU 19 HA 0.28 0.06 0.50 -0.75 4.29 4.37 3i2wA1 GLU 19 HB2 0.07 0.08 -0.03 -0.04 2.09 2.17 3i2wA1 GLU 19 HB3 0.12 0.05 0.05 -0.04 1.99 2.18 3i2wA1 GLU 19 HG2 0.18 -0.22 -0.03 -0.04 2.34 2.23 3i2wA1 GLU 19 HG3 0.11 -0.00 -0.03 -0.04 2.34 2.37 3i2wA1 PRO 20 HA 0.13 0.05 0.29 -0.51 4.44 4.40 3i2wA1 PRO 20 HB2 0.12 0.02 -0.01 -0.04 2.28 2.36 3i2wA1 PRO 20 HB3 0.25 0.03 0.09 -0.04 2.02 2.36 3i2wA1 PRO 20 HG2 0.13 0.03 0.10 -0.04 2.03 2.25 3i2wA1 PRO 20 HG3 0.21 0.04 0.09 -0.04 2.03 2.32 3i2wA1 PRO 20 HD2 0.28 0.08 0.22 -0.04 3.68 4.22 3i2wA1 PRO 20 HD3 0.68 0.16 0.16 -0.04 3.65 4.61 3i2wA1 GLY 21 H 0.01 0.12 0.09 -0.55 8.43 8.10 3i2wA1 GLY 21 HA2 -0.23 -0.01 0.40 -0.51 4.01 3.67 3i2wA1 GLY 21 HA3 -0.11 0.25 0.79 -0.51 4.01 4.43 3i2wA1 ASN 22 H -0.15 0.60 -0.39 -0.55 8.53 8.04 3i2wA1 ASN 22 HA -0.17 -0.02 -0.01 -0.75 4.76 3.80 3i2wA1 ASN 22 HB2 -0.12 0.26 -0.07 -0.04 2.88 2.91 3i2wA1 ASN 22 HB3 -0.05 -0.10 -0.07 -0.04 2.79 2.53 3i2wA1 ASN 22 HD21 0.01 0.15 -0.05 -0.04 7.03 7.10 3i2wA1 ASN 22 HD22 0.02 0.30 -0.54 -0.04 7.74 7.48 3i2wA1 TYR 23 H -0.44 0.13 -0.37 -0.55 8.29 7.06 3i2wA1 TYR 23 HA -0.28 0.11 0.59 -0.75 4.56 4.22 3i2wA1 TYR 23 HB2 -1.80 -0.03 0.12 -0.04 3.06 1.31 3i2wA1 TYR 23 HB3 -1.09 0.11 0.07 -0.04 2.98 2.03 3i2wA1 TYR 23 HD2 -0.24 -0.02 -0.18 -0.04 7.15 6.67 3i2wA1 TYR 23 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.80 3i2wA1 LYS 24 H -0.36 0.25 -0.52 -0.55 8.42 7.24 3i2wA1 LYS 24 HA -0.07 0.04 0.04 -0.75 4.32 3.58 3i2wA1 LYS 24 HB2 -0.18 0.05 0.06 -0.04 1.87 1.76 3i2wA1 LYS 24 HB3 -0.10 -0.06 0.02 -0.04 1.79 1.61 3i2wA1 LYS 24 HG2 -0.65 -0.10 0.01 -0.04 1.46 0.68 3i2wA1 LYS 24 HG3 -0.52 0.49 0.20 -0.04 1.46 1.59 3i2wA1 LYS 24 HD2 -0.11 0.00 0.02 -0.04 1.69 1.56 3i2wA1 LYS 24 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.53 3i2wA1 LYS 24 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 3i2wA1 LYS 24 HE3 -0.20 -0.02 0.04 -0.04 2.99 2.77 3i2wA1 ARG 25 H -0.04 0.32 -0.12 -0.55 8.46 8.07 3i2wA1 ARG 25 HA 0.02 0.04 0.50 -0.75 4.34 4.14 3i2wA1 ARG 25 HB2 0.04 0.06 0.04 -0.04 1.90 2.00 3i2wA1 ARG 25 HB3 0.02 0.00 0.08 -0.04 1.80 1.87 3i2wA1 ARG 25 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 3i2wA1 ARG 25 HG3 -0.01 0.10 0.09 -0.04 1.67 1.81 3i2wA1 ARG 25 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 3i2wA1 ARG 25 HD3 0.00 0.02 0.02 -0.04 3.22 3.21 3i2wA1 THR 26 H 0.10 0.26 -0.28 -0.55 8.28 7.82 3i2wA1 THR 26 HA 0.11 0.07 0.56 -0.75 4.39 4.37 3i2wA1 THR 26 HB 0.27 0.22 0.14 -0.04 4.32 4.90 3i2wA1 THR 26 HG23 0.19 -0.01 0.00 -0.04 1.22 1.36 3i2wA1 THR 27 H 0.14 0.24 -0.38 -0.55 8.28 7.73 3i2wA1 THR 27 HA 0.17 0.02 0.53 -0.75 4.39 4.36 3i2wA1 THR 27 HB 0.16 0.05 0.23 -0.04 4.32 4.71 3i2wA1 THR 27 HG23 0.11 -0.01 -0.00 -0.04 1.22 1.28 3i2wA1 LYS 28 H 0.06 0.81 0.20 -0.55 8.42 8.94 3i2wA1 LYS 28 HA 0.06 -0.02 0.43 -0.75 4.32 4.03 3i2wA1 LYS 28 HB2 0.03 0.07 0.15 -0.04 1.87 2.08 3i2wA1 LYS 28 HB3 0.04 0.08 0.05 -0.04 1.79 1.92 3i2wA1 LYS 28 HG2 0.04 -0.06 0.04 -0.04 1.46 1.44 3i2wA1 LYS 28 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 3i2wA1 LYS 28 HD2 0.02 0.01 0.00 -0.04 1.69 1.67 3i2wA1 LYS 28 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 3i2wA1 LYS 28 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3i2wA1 LYS 28 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 3i2wA1 ARG 29 H 0.08 0.40 -0.59 -0.55 8.46 7.80 3i2wA1 ARG 29 HA 0.06 -0.05 0.24 -0.75 4.34 3.83 3i2wA1 ARG 29 HB2 0.05 0.01 0.09 -0.04 1.90 2.01 3i2wA1 ARG 29 HB3 0.07 0.25 0.13 -0.04 1.80 2.20 3i2wA1 ARG 29 HG2 0.04 -0.00 -0.14 -0.04 1.67 1.53 3i2wA1 ARG 29 HG3 0.02 -0.07 0.05 -0.04 1.67 1.63 3i2wA1 ARG 29 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3i2wA1 ARG 29 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3i2wA1 ILE 30 H 0.13 0.46 -0.20 -0.55 8.25 8.08 3i2wA1 ILE 30 HA 0.26 0.02 0.44 -0.75 4.18 4.14 3i2wA1 ILE 30 HB 0.15 0.04 0.18 -0.04 1.89 2.22 3i2wA1 ILE 30 HG12 0.24 -0.03 0.09 -0.04 1.49 1.74 3i2wA1 ILE 30 HG13 0.16 0.13 0.21 -0.04 1.21 1.67 3i2wA1 ILE 30 HG23 0.34 -0.03 -0.09 -0.04 0.93 1.11 3i2wA1 ILE 30 HD13 0.11 -0.01 0.08 -0.04 0.88 1.02 3i2wA1 GLU 31 H 0.11 0.35 -0.07 -0.55 8.60 8.44 3i2wA1 GLU 31 HA 0.08 -0.00 0.37 -0.75 4.29 3.99 3i2wA1 GLU 31 HB2 0.04 -0.06 0.12 -0.04 2.09 2.14 3i2wA1 GLU 31 HB3 0.06 0.11 0.20 -0.04 1.99 2.32 3i2wA1 GLU 31 HG2 0.05 0.03 -0.09 -0.04 2.34 2.29 3i2wA1 GLU 31 HG3 0.07 -0.06 -0.09 -0.04 2.34 2.21 3i2wA1 ASP 32 H 0.08 0.64 0.04 -0.55 8.40 8.61 3i2wA1 ASP 32 HA 0.06 -0.04 0.54 -0.75 4.63 4.44 3i2wA1 ASP 32 HB2 0.05 0.12 0.10 -0.04 2.71 2.94 3i2wA1 ASP 32 HB3 0.04 -0.04 0.00 -0.04 2.70 2.66 3i2wA1 GLY 33 H 0.11 0.70 -0.16 -0.55 8.43 8.54 3i2wA1 GLY 33 HA2 0.03 -0.04 0.49 -0.51 4.01 3.98 3i2wA1 GLY 33 HA3 0.19 0.10 0.37 -0.51 4.01 4.16 3i2wA1 TYR 34 H 0.06 0.38 -0.06 -0.55 8.29 8.12 3i2wA1 TYR 34 HA -0.39 0.01 0.42 -0.75 4.56 3.84 3i2wA1 TYR 34 HB2 -1.14 -0.01 0.16 -0.04 3.06 2.03 3i2wA1 TYR 34 HB3 -0.25 0.17 0.23 -0.04 2.98 3.09 3i2wA1 TYR 34 HD2 -0.53 0.02 -0.06 -0.04 7.15 6.54 3i2wA1 TYR 34 HE2 0.05 0.04 -0.07 -0.04 6.85 6.83 3i2wA1 LYS 35 H 0.12 0.59 0.02 -0.55 8.42 8.60 3i2wA1 LYS 35 HA -0.00 -0.01 0.56 -0.75 4.32 4.12 3i2wA1 LYS 35 HB2 0.07 0.08 0.24 -0.04 1.87 2.22 3i2wA1 LYS 35 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.76 3i2wA1 LYS 35 HG2 0.07 -0.04 0.07 -0.04 1.46 1.52 3i2wA1 LYS 35 HG3 0.14 0.01 0.04 -0.04 1.46 1.61 3i2wA1 LYS 35 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.68 3i2wA1 LYS 35 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.67 3i2wA1 LYS 35 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 3i2wA1 LYS 35 HE3 0.09 0.01 -0.05 -0.04 2.99 2.99 3i2wA1 LEU 36 H 0.06 0.72 -0.18 -0.55 8.37 8.43 3i2wA1 LEU 36 HA 0.08 -0.03 0.49 -0.75 4.35 4.13 3i2wA1 LEU 36 HB2 0.11 0.21 0.20 -0.04 1.64 2.12 3i2wA1 LEU 36 HB3 0.28 -0.09 0.06 -0.04 1.64 1.85 3i2wA1 LEU 36 HG 0.04 0.13 0.03 -0.04 1.64 1.80 3i2wA1 LEU 36 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 3i2wA1 LEU 36 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.87 3i2wA1 CYS 37 H 0.11 0.46 -0.14 -0.55 8.50 8.39 3i2wA1 CYS 37 HA 0.12 -0.02 0.35 -0.75 4.58 4.28 3i2wA1 CYS 37 HB2 -0.09 0.17 0.12 -0.04 2.97 3.14 3i2wA1 CYS 37 HB3 0.09 -0.07 0.00 -0.04 2.97 2.96 3i2wA1 ASN 38 H -0.10 0.37 -0.28 -0.55 8.53 7.98 3i2wA1 ASN 38 HA -0.06 0.04 0.47 -0.75 4.76 4.45 3i2wA1 ASN 38 HB2 -0.06 0.16 0.21 -0.04 2.88 3.15 3i2wA1 ASN 38 HB3 -0.03 -0.04 0.00 -0.04 2.79 2.67 3i2wA1 ASN 38 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 3i2wA1 ASN 38 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 3i2wA1 ASP 39 H -0.00 0.58 0.03 -0.55 8.40 8.46 3i2wA1 ASP 39 HA -0.01 -0.01 0.53 -0.75 4.63 4.39 3i2wA1 ASP 39 HB2 0.03 0.12 0.20 -0.04 2.71 3.03 3i2wA1 ASP 39 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 3i2wA1 LEU 40 H -0.02 0.70 -0.14 -0.55 8.37 8.36 3i2wA1 LEU 40 HA -0.08 -0.01 0.43 -0.75 4.35 3.94 3i2wA1 LEU 40 HB2 -0.19 0.02 0.10 -0.04 1.64 1.53 3i2wA1 LEU 40 HB3 -0.22 0.08 0.17 -0.04 1.64 1.63 3i2wA1 LEU 40 HG -0.23 -0.02 -0.12 -0.04 1.64 1.22 3i2wA1 LEU 40 HD13 -0.16 -0.02 0.05 -0.04 0.93 0.76 3i2wA1 LEU 40 HD23 -0.78 -0.00 -0.00 -0.04 0.89 0.06 3i2wA1 GLN 41 H -0.06 0.59 -0.08 -0.55 8.47 8.38 3i2wA1 GLN 41 HA -0.05 -0.04 0.36 -0.75 4.36 3.87 3i2wA1 GLN 41 HB2 -0.03 0.14 0.21 -0.04 2.15 2.44 3i2wA1 GLN 41 HB3 -0.02 -0.07 0.06 -0.04 2.02 1.95 3i2wA1 GLN 41 HG2 -0.02 -0.06 0.16 -0.04 2.40 2.45 3i2wA1 GLN 41 HG3 -0.04 -0.01 0.13 -0.04 2.39 2.43 3i2wA1 GLN 41 HE21 -0.02 -0.06 -0.12 -0.04 6.97 6.73 3i2wA1 GLN 41 HE22 -0.03 0.51 -0.07 -0.04 7.69 8.06 3i2wA1 GLN 42 H -0.03 0.57 -0.20 -0.55 8.47 8.26 3i2wA1 GLN 42 HA -0.01 -0.02 0.44 -0.75 4.36 4.01 3i2wA1 GLN 42 HB2 -0.01 0.12 0.13 -0.04 2.15 2.35 3i2wA1 GLN 42 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 3i2wA1 GLN 42 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 3i2wA1 GLN 42 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 3i2wA1 GLN 42 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3i2wA1 GLN 42 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 3i2wA1 LEU 43 H -0.03 0.69 0.01 -0.55 8.37 8.50 3i2wA1 LEU 43 HA -0.02 -0.04 0.44 -0.75 4.35 3.97 3i2wA1 LEU 43 HB2 -0.03 0.06 0.17 -0.04 1.64 1.80 3i2wA1 LEU 43 HB3 -0.05 0.08 0.21 -0.04 1.64 1.84 3i2wA1 LEU 43 HG -0.03 -0.05 0.02 -0.04 1.64 1.54 3i2wA1 LEU 43 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.86 3i2wA1 LEU 43 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 3i2wA1 ILE 44 H -0.05 0.56 -0.01 -0.55 8.25 8.20 3i2wA1 ILE 44 HA -0.03 -0.04 0.54 -0.75 4.18 3.89 3i2wA1 ILE 44 HB -0.05 0.10 0.16 -0.04 1.89 2.06 3i2wA1 ILE 44 HG12 -0.06 -0.03 0.06 -0.04 1.49 1.41 3i2wA1 ILE 44 HG13 -0.07 -0.04 0.07 -0.04 1.21 1.14 3i2wA1 ILE 44 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3i2wA1 ILE 44 HD13 -0.11 0.01 -0.06 -0.04 0.88 0.68 3i2wA1 GLN 45 H -0.02 0.70 0.04 -0.55 8.47 8.65 3i2wA1 GLN 45 HA -0.01 -0.06 0.47 -0.75 4.36 4.01 3i2wA1 GLN 45 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 3i2wA1 GLN 45 HB3 -0.01 0.15 0.19 -0.04 2.02 2.31 3i2wA1 GLN 45 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 3i2wA1 GLN 45 HG3 -0.00 -0.03 -0.14 -0.04 2.39 2.18 3i2wA1 GLN 45 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 3i2wA1 GLN 45 HE22 -0.00 0.04 0.02 -0.04 7.69 7.71 3i2wA1 GLU 46 H -0.01 0.74 -0.14 -0.55 8.60 8.65 3i2wA1 GLU 46 HA -0.00 -0.04 0.53 -0.75 4.29 4.02 3i2wA1 GLU 46 HB2 -0.01 0.16 0.19 -0.04 2.09 2.39 3i2wA1 GLU 46 HB3 -0.01 -0.09 0.08 -0.04 1.99 1.93 3i2wA1 GLU 46 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 3i2wA1 GLU 46 HG3 -0.01 0.15 0.04 -0.04 2.34 2.48 3i2wA1 ARG 47 H -0.01 0.52 -0.05 -0.55 8.46 8.36 3i2wA1 ARG 47 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 3i2wA1 ARG 47 HB2 -0.02 0.02 0.14 -0.04 1.90 2.00 3i2wA1 ARG 47 HB3 -0.02 0.07 0.29 -0.04 1.80 2.10 3i2wA1 ARG 47 HG2 -0.02 -0.00 0.02 -0.04 1.67 1.63 3i2wA1 ARG 47 HG3 -0.00 -0.01 -0.13 -0.04 1.67 1.48 3i2wA1 ARG 47 HD2 -0.01 -0.06 0.10 -0.04 3.22 3.21 3i2wA1 ARG 47 HD3 -0.02 0.00 0.03 -0.04 3.22 3.19 3i2wA1 ALA 48 H -0.00 0.63 0.14 -0.55 8.40 8.62 3i2wA1 ALA 48 HA 0.02 -0.04 0.46 -0.75 4.34 4.02 3i2wA1 ALA 48 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 3i2wA1 ASP 49 H 0.00 0.44 -0.55 -0.55 8.40 7.75 3i2wA1 ASP 49 HA 0.01 0.02 0.39 -0.75 4.63 4.30 3i2wA1 ASP 49 HB2 0.00 0.14 0.17 -0.04 2.71 2.98 3i2wA1 ASP 49 HB3 0.01 -0.07 -0.00 -0.04 2.70 2.60 3i2wA1 ILE 50 H 0.01 0.52 0.06 -0.55 8.25 8.28 3i2wA1 ILE 50 HA 0.01 -0.01 0.64 -0.75 4.18 4.06 3i2wA1 ILE 50 HB -0.00 0.24 0.30 -0.04 1.89 2.39 3i2wA1 ILE 50 HG12 -0.01 -0.07 0.11 -0.04 1.49 1.47 3i2wA1 ILE 50 HG13 -0.00 0.07 0.16 -0.04 1.21 1.40 3i2wA1 ILE 50 HG23 -0.03 -0.03 -0.01 -0.04 0.93 0.82 3i2wA1 ILE 50 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 3i2wA1 GLU 51 H 0.04 0.53 -0.14 -0.55 8.60 8.48 3i2wA1 GLU 51 HA 0.09 0.02 0.44 -0.75 4.29 4.08 3i2wA1 GLU 51 HB2 0.07 0.11 0.23 -0.04 2.09 2.47 3i2wA1 GLU 51 HB3 0.18 0.01 0.16 -0.04 1.99 2.30 3i2wA1 GLU 51 HG2 0.05 0.15 -0.09 -0.04 2.34 2.40 3i2wA1 GLU 51 HG3 0.07 -0.01 -0.05 -0.04 2.34 2.31 3i2wA1 LYS 52 H 0.05 0.52 -0.12 -0.55 8.42 8.31 3i2wA1 LYS 52 HA 0.05 0.02 0.39 -0.75 4.32 4.03 3i2wA1 LYS 52 HB2 0.03 0.06 0.19 -0.04 1.87 2.11 3i2wA1 LYS 52 HB3 0.03 0.21 0.16 -0.04 1.79 2.14 3i2wA1 LYS 52 HG2 0.02 -0.07 0.11 -0.04 1.46 1.48 3i2wA1 LYS 52 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 3i2wA1 LYS 52 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 3i2wA1 LYS 52 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3i2wA1 LYS 52 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3i2wA1 LYS 52 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3i2wA1 GLY 53 H 0.04 0.25 -0.82 -0.55 8.43 7.36 3i2wA1 GLY 53 HA2 0.03 0.04 0.47 -0.51 4.01 4.03 3i2wA1 GLY 53 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 3i2wA1 TYR 54 H 0.11 0.49 0.05 -0.55 8.29 8.40 3i2wA1 TYR 54 HA -0.09 -0.01 0.46 -0.75 4.56 4.17 3i2wA1 TYR 54 HB2 -0.15 0.04 0.21 -0.04 3.06 3.12 3i2wA1 TYR 54 HB3 -0.22 0.17 0.23 -0.04 2.98 3.12 3i2wA1 TYR 54 HD2 -0.70 0.01 0.05 -0.04 7.15 6.46 3i2wA1 TYR 54 HE2 -0.28 -0.01 -0.01 -0.04 6.85 6.51 3i2wA1 ALA 55 H 0.03 0.49 -0.21 -0.55 8.40 8.16 3i2wA1 ALA 55 HA -0.17 -0.02 0.38 -0.75 4.34 3.77 3i2wA1 ALA 55 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 3i2wA1 LYS 56 H 0.00 0.43 -0.28 -0.55 8.42 8.02 3i2wA1 LYS 56 HA 0.01 0.04 0.38 -0.75 4.32 3.98 3i2wA1 LYS 56 HB2 0.02 0.16 0.27 -0.04 1.87 2.28 3i2wA1 LYS 56 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 3i2wA1 LYS 56 HG2 0.01 -0.04 0.06 -0.04 1.46 1.44 3i2wA1 LYS 56 HG3 0.02 0.10 0.09 -0.04 1.46 1.63 3i2wA1 LYS 56 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3i2wA1 LYS 56 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3i2wA1 LYS 56 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3i2wA1 LYS 56 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3i2wA1 SER 57 H 0.00 0.64 0.01 -0.55 8.46 8.57 3i2wA1 SER 57 HA 0.05 -0.04 0.48 -0.75 4.49 4.22 3i2wA1 SER 57 HB2 -0.01 0.18 0.23 -0.04 3.95 4.30 3i2wA1 SER 57 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.81 3i2wA1 LEU 58 H -0.14 0.61 -0.16 -0.55 8.37 8.13 3i2wA1 LEU 58 HA -0.05 -0.02 0.44 -0.75 4.35 3.97 3i2wA1 LEU 58 HB2 -0.18 0.13 0.20 -0.04 1.64 1.74 3i2wA1 LEU 58 HB3 -0.10 -0.01 0.05 -0.04 1.64 1.54 3i2wA1 LEU 58 HG -0.58 0.18 0.13 -0.04 1.64 1.34 3i2wA1 LEU 58 HD13 -0.81 -0.01 -0.04 -0.04 0.93 0.02 3i2wA1 LEU 58 HD23 -0.37 -0.03 0.03 -0.04 0.89 0.47 3i2wA1 ARG 59 H 0.02 0.53 -0.22 -0.55 8.46 8.23 3i2wA1 ARG 59 HA 0.09 -0.00 0.34 -0.75 4.34 4.01 3i2wA1 ARG 59 HB2 0.03 0.18 0.22 -0.04 1.90 2.28 3i2wA1 ARG 59 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 3i2wA1 ARG 59 HG2 0.02 -0.06 0.04 -0.04 1.67 1.62 3i2wA1 ARG 59 HG3 0.00 0.09 0.10 -0.04 1.67 1.82 3i2wA1 ARG 59 HD2 0.01 0.04 -0.00 -0.04 3.22 3.22 3i2wA1 ARG 59 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 3i2wA1 THR 60 H 0.09 0.55 -0.01 -0.55 8.28 8.36 3i2wA1 THR 60 HA 0.05 0.01 0.52 -0.75 4.39 4.22 3i2wA1 THR 60 HB 0.12 0.11 0.18 -0.04 4.32 4.69 3i2wA1 THR 60 HG23 0.06 -0.02 -0.00 -0.04 1.22 1.21 3i2wA1 TRP 61 H 0.33 0.58 -0.23 -0.55 7.97 8.11 3i2wA1 TRP 61 HA 0.17 -0.03 0.33 -0.75 4.62 4.34 3i2wA1 TRP 61 HB2 0.09 0.03 0.13 -0.04 3.23 3.44 3i2wA1 TRP 61 HB3 0.06 0.24 0.22 -0.04 3.23 3.71 3i2wA1 TRP 61 HD1 0.27 -0.01 0.02 -0.04 7.22 7.46 3i2wA1 TRP 61 HE1 -0.09 -0.01 -0.01 -0.04 10.20 10.04 3i2wA1 TRP 61 HE3 0.03 0.15 -0.06 -0.04 7.59 7.66 3i2wA1 TRP 61 HZ2 -0.27 -0.01 -0.04 -0.04 7.44 7.09 3i2wA1 TRP 61 HZ3 -0.04 0.03 -0.18 -0.04 7.13 6.89 3i2wA1 TRP 61 HH2 -0.09 -0.04 -0.09 -0.04 7.19 6.93 3i2wA1 SER 62 H 0.33 0.57 -0.02 -0.55 8.46 8.79 3i2wA1 SER 62 HA -0.09 -0.03 0.42 -0.75 4.49 4.04 3i2wA1 SER 62 HB2 0.23 0.08 0.12 -0.04 3.95 4.34 3i2wA1 SER 62 HB3 0.09 0.09 0.15 -0.04 3.93 4.22 3i2wA1 LYS 63 H 0.03 0.53 -0.29 -0.55 8.42 8.14 3i2wA1 LYS 63 HA -0.03 0.02 0.38 -0.75 4.32 3.92 3i2wA1 LYS 63 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 3i2wA1 LYS 63 HB3 -0.01 0.09 0.21 -0.04 1.79 2.03 3i2wA1 LYS 63 HG2 -0.05 -0.01 -0.13 -0.04 1.46 1.23 3i2wA1 LYS 63 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 3i2wA1 LYS 63 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 3i2wA1 LYS 63 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 3i2wA1 LYS 63 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3i2wA1 LYS 63 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3i2wA1 LYS 64 H -0.08 0.60 -0.02 -0.55 8.42 8.36 3i2wA1 LYS 64 HA -0.24 0.01 0.44 -0.75 4.32 3.78 3i2wA1 LYS 64 HB2 -0.14 0.18 0.19 -0.04 1.87 2.06 3i2wA1 LYS 64 HB3 -0.43 0.05 0.20 -0.04 1.79 1.57 3i2wA1 LYS 64 HG2 -0.75 -0.05 -0.11 -0.04 1.46 0.51 3i2wA1 LYS 64 HG3 -0.28 -0.02 0.05 -0.04 1.46 1.16 3i2wA1 LYS 64 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.55 3i2wA1 LYS 64 HD3 -0.13 0.01 0.00 -0.04 1.68 1.52 3i2wA1 LYS 64 HE2 -0.76 -0.01 -0.05 -0.04 2.99 2.13 3i2wA1 LYS 64 HE3 -0.28 -0.01 -0.01 -0.04 2.99 2.65 3i2wA1 TRP 65 H -0.27 0.62 -0.03 -0.55 7.97 7.74 3i2wA1 TRP 65 HA -0.18 -0.01 0.43 -0.75 4.62 4.10 3i2wA1 TRP 65 HB2 -0.73 0.12 0.08 -0.04 3.23 2.67 3i2wA1 TRP 65 HB3 -0.29 -0.04 0.03 -0.04 3.23 2.89 3i2wA1 TRP 65 HD1 -1.37 0.21 0.10 -0.04 7.22 6.12 3i2wA1 TRP 65 HE1 -0.03 -0.01 -0.00 -0.04 10.20 10.11 3i2wA1 TRP 65 HE3 -0.01 -0.02 -0.02 -0.04 7.59 7.49 3i2wA1 TRP 65 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.44 3i2wA1 TRP 65 HZ3 0.08 0.02 -0.04 -0.04 7.13 7.15 3i2wA1 TRP 65 HH2 0.06 -0.00 -0.02 -0.04 7.19 7.19 3i2wA1 GLY 66 H -0.08 0.45 -0.35 -0.55 8.43 7.90 3i2wA1 GLY 66 HA2 -0.01 -0.01 0.46 -0.51 4.01 3.94 3i2wA1 GLY 66 HA3 -0.04 0.10 0.35 -0.51 4.01 3.91 3i2wA1 GLU 67 H -0.12 0.45 -0.21 -0.55 8.60 8.18 3i2wA1 GLU 67 HA -0.08 0.04 0.56 -0.75 4.29 4.06 3i2wA1 GLU 67 HB2 -0.14 0.21 0.25 -0.04 2.09 2.36 3i2wA1 GLU 67 HB3 -0.13 -0.03 -0.03 -0.04 1.99 1.76 3i2wA1 GLU 67 HG2 -0.07 -0.03 0.06 -0.04 2.34 2.26 3i2wA1 GLU 67 HG3 -0.07 0.04 0.05 -0.04 2.34 2.31 3i2wA1 LEU 68 H -0.23 0.47 0.06 -0.55 8.37 8.12 3i2wA1 LEU 68 HA -0.14 0.02 0.37 -0.75 4.35 3.84 3i2wA1 LEU 68 HB2 -0.36 -0.01 0.12 -0.04 1.64 1.35 3i2wA1 LEU 68 HB3 -0.17 -0.03 0.00 -0.04 1.64 1.40 3i2wA1 LEU 68 HG -0.51 0.14 0.06 -0.04 1.64 1.29 3i2wA1 LEU 68 HD13 -1.32 -0.02 -0.04 -0.04 0.93 -0.50 3i2wA1 LEU 68 HD23 -0.23 -0.01 0.01 -0.04 0.89 0.61 3i2wA1 ILE 69 H -0.01 0.51 -0.40 -0.55 8.25 7.80 3i2wA1 ILE 69 HA -0.17 0.02 0.66 -0.75 4.18 3.93 3i2wA1 ILE 69 HB -0.02 0.15 0.15 -0.04 1.89 2.14 3i2wA1 ILE 69 HG12 -0.32 -0.08 -0.02 -0.04 1.49 1.03 3i2wA1 ILE 69 HG13 0.22 -0.07 -0.04 -0.04 1.21 1.27 3i2wA1 ILE 69 HG23 -0.24 -0.02 -0.17 -0.04 0.93 0.46 3i2wA1 ILE 69 HD13 0.28 0.01 -0.11 -0.04 0.88 1.01 3i2wA1 GLU 70 H -0.07 0.39 0.06 -0.55 8.60 8.43 3i2wA1 GLU 70 HA -0.07 -0.01 0.44 -0.75 4.29 3.89 3i2wA1 GLU 70 HB2 -0.06 0.12 0.25 -0.04 2.09 2.36 3i2wA1 GLU 70 HB3 -0.05 -0.01 -0.08 -0.04 1.99 1.82 3i2wA1 GLU 70 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.27 3i2wA1 GLU 70 HG3 -0.04 -0.03 0.09 -0.04 2.34 2.32 3i2wA1 LYS 71 H -0.07 0.48 -0.18 -0.55 8.42 8.10 3i2wA1 LYS 71 HA -0.04 -0.01 0.39 -0.75 4.32 3.91 3i2wA1 LYS 71 HB2 -0.07 0.06 0.06 -0.04 1.87 1.88 3i2wA1 LYS 71 HB3 -0.05 -0.08 -0.05 -0.04 1.79 1.58 3i2wA1 LYS 71 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 3i2wA1 LYS 71 HG3 -0.06 0.04 0.03 -0.04 1.46 1.44 3i2wA1 LYS 71 HD2 -0.07 -0.03 -0.05 -0.04 1.69 1.51 3i2wA1 LYS 71 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 3i2wA1 LYS 71 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 3i2wA1 LYS 71 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 3i2wA1 GLY 72 H -0.09 0.27 -0.38 -0.55 8.43 7.68 3i2wA1 GLY 72 HA2 -0.04 -0.02 0.48 -0.51 4.01 3.92 3i2wA1 GLY 72 HA3 -0.09 -0.06 0.39 -0.51 4.01 3.74 3i2wA1 PRO 73 HA 0.05 0.13 0.29 -0.51 4.44 4.41 3i2wA1 PRO 73 HB2 0.04 -0.04 -0.07 -0.04 2.28 2.17 3i2wA1 PRO 73 HB3 0.05 0.02 0.11 -0.04 2.02 2.15 3i2wA1 PRO 73 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.03 3i2wA1 PRO 73 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 3i2wA1 PRO 73 HD2 -0.05 0.07 0.23 -0.04 3.68 3.89 3i2wA1 PRO 73 HD3 -0.01 0.14 0.24 -0.04 3.65 3.98 3i2wA1 GLU 74 H -0.19 0.08 -0.30 -0.55 8.60 7.65 3i2wA1 GLU 74 HA -0.02 -0.04 0.41 -0.75 4.29 3.88 3i2wA1 GLU 74 HB2 -0.48 -0.04 0.05 -0.04 2.09 1.58 3i2wA1 GLU 74 HB3 -0.60 0.08 0.02 -0.04 1.99 1.46 3i2wA1 GLU 74 HG2 -0.65 -0.02 -0.19 -0.04 2.34 1.45 3i2wA1 GLU 74 HG3 -0.26 0.02 -0.18 -0.04 2.34 1.88 3i2wA1 TYR 75 H -0.28 0.06 0.24 -0.55 8.29 7.76 3i2wA1 TYR 75 HA -0.15 0.33 0.92 -0.75 4.56 4.90 3i2wA1 TYR 75 HB2 -0.37 -0.11 0.17 -0.04 3.06 2.71 3i2wA1 TYR 75 HB3 -0.06 0.21 -0.09 -0.04 2.98 3.00 3i2wA1 TYR 75 HD2 -0.30 0.11 0.05 -0.04 7.15 6.97 3i2wA1 TYR 75 HE2 0.28 0.07 0.05 -0.04 6.85 7.21 3i2wA1 GLY 76 H -0.18 0.24 0.17 -0.55 8.43 8.11 3i2wA1 GLY 76 HA2 -0.24 0.13 0.34 -0.51 4.01 3.73 3i2wA1 GLY 76 HA3 -0.33 0.00 0.51 -0.51 4.01 3.69 3i2wA1 THR 77 H -0.11 0.14 0.25 -0.55 8.28 8.01 3i2wA1 THR 77 HA -0.04 0.16 0.66 -0.75 4.39 4.43 3i2wA1 THR 77 HB -0.01 0.25 0.08 -0.04 4.32 4.61 3i2wA1 THR 77 HG23 -0.02 0.02 0.12 -0.04 1.22 1.30 3i2wA1 THR 78 H -0.13 0.12 0.09 -0.55 8.28 7.81 3i2wA1 THR 78 HA 0.05 0.08 0.49 -0.75 4.39 4.25 3i2wA1 THR 78 HB -0.14 0.13 0.17 -0.04 4.32 4.44 3i2wA1 THR 78 HG23 0.17 0.02 -0.07 -0.04 1.22 1.30 3i2wA1 GLU 79 H -0.15 0.31 -0.58 -0.55 8.60 7.63 3i2wA1 GLU 79 HA -0.19 0.03 0.23 -0.75 4.29 3.59 3i2wA1 GLU 79 HB2 -0.20 -0.00 -0.57 -0.04 2.09 1.28 3i2wA1 GLU 79 HB3 -0.13 0.13 -0.31 -0.04 1.99 1.64 3i2wA1 GLU 79 HG2 -0.11 -0.08 -0.30 -0.04 2.34 1.81 3i2wA1 GLU 79 HG3 -0.26 0.02 -0.16 -0.04 2.34 1.90 3i2wA1 ALA 80 H -0.02 0.18 -0.42 -0.55 8.40 7.59 3i2wA1 ALA 80 HA 0.03 0.04 0.37 -0.75 4.34 4.02 3i2wA1 ALA 80 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3i2wA1 ALA 81 H 0.09 0.50 -0.26 -0.55 8.40 8.19 3i2wA1 ALA 81 HA 0.12 0.02 0.41 -0.75 4.34 4.14 3i2wA1 ALA 81 HB3 0.09 0.03 0.15 -0.04 1.41 1.64 3i2wA1 TRP 82 H 0.48 0.51 -0.04 -0.55 7.97 8.37 3i2wA1 TRP 82 HA 0.04 -0.04 0.32 -0.75 4.62 4.18 3i2wA1 TRP 82 HB2 -0.00 0.18 0.08 -0.04 3.23 3.45 3i2wA1 TRP 82 HB3 -0.00 -0.05 -0.04 -0.04 3.23 3.09 3i2wA1 TRP 82 HD1 -0.03 0.23 -0.03 -0.04 7.22 7.35 3i2wA1 TRP 82 HE1 -0.03 -0.05 -0.05 -0.04 10.20 10.03 3i2wA1 TRP 82 HE3 -0.04 -0.00 -0.03 -0.04 7.59 7.48 3i2wA1 TRP 82 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.36 3i2wA1 TRP 82 HZ3 -0.06 -0.01 -0.02 -0.04 7.13 7.00 3i2wA1 TRP 82 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 3i2wA1 LYS 83 H 0.20 0.38 -0.57 -0.55 8.42 7.87 3i2wA1 LYS 83 HA 0.11 -0.03 0.42 -0.75 4.32 4.06 3i2wA1 LYS 83 HB2 0.07 0.18 0.09 -0.04 1.87 2.17 3i2wA1 LYS 83 HB3 0.04 -0.09 0.06 -0.04 1.79 1.76 3i2wA1 LYS 83 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 3i2wA1 LYS 83 HG3 0.05 0.09 -0.01 -0.04 1.46 1.55 3i2wA1 LYS 83 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.55 3i2wA1 LYS 83 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 3i2wA1 LYS 83 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 3i2wA1 LYS 83 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.87 3i2wA1 GLY 84 H 0.18 0.54 -0.28 -0.55 8.43 8.33 3i2wA1 GLY 84 HA2 0.12 -0.01 0.51 -0.51 4.01 4.11 3i2wA1 GLY 84 HA3 0.39 0.07 0.33 -0.51 4.01 4.29 3i2wA1 VAL 85 H 0.22 0.34 -0.09 -0.55 8.24 8.16 3i2wA1 VAL 85 HA -0.58 -0.01 0.39 -0.75 4.13 3.18 3i2wA1 VAL 85 HB 0.14 0.10 0.11 -0.04 2.12 2.43 3i2wA1 VAL 85 HG13 0.42 -0.02 -0.11 -0.04 0.97 1.22 3i2wA1 VAL 85 HG23 0.28 0.01 0.07 -0.04 0.95 1.27 3i2wA1 LEU 86 H 0.03 0.27 -0.17 -0.55 8.37 7.96 3i2wA1 LEU 86 HA 0.13 -0.01 0.42 -0.75 4.35 4.14 3i2wA1 LEU 86 HB2 0.01 0.16 0.11 -0.04 1.64 1.87 3i2wA1 LEU 86 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.68 3i2wA1 LEU 86 HG 0.02 0.05 0.08 -0.04 1.64 1.76 3i2wA1 LEU 86 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 3i2wA1 LEU 86 HD23 -0.24 -0.00 -0.04 -0.04 0.89 0.57 3i2wA1 THR 87 H -0.06 0.54 -0.21 -0.55 8.28 8.00 3i2wA1 THR 87 HA -0.04 0.03 0.56 -0.75 4.39 4.19 3i2wA1 THR 87 HB -0.08 0.21 0.20 -0.04 4.32 4.61 3i2wA1 THR 87 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 3i2wA1 GLU 88 H -0.34 0.54 0.02 -0.55 8.60 8.27 3i2wA1 GLU 88 HA -0.28 0.01 0.37 -0.75 4.29 3.64 3i2wA1 GLU 88 HB2 -0.50 -0.06 0.06 -0.04 2.09 1.55 3i2wA1 GLU 88 HB3 -0.96 0.04 0.09 -0.04 1.99 1.13 3i2wA1 GLU 88 HG2 -0.74 -0.07 0.07 -0.04 2.34 1.56 3i2wA1 GLU 88 HG3 -0.26 0.26 0.14 -0.04 2.34 2.45 3i2wA1 SER 89 H -0.05 0.50 -0.41 -0.55 8.46 7.94 3i2wA1 SER 89 HA -0.06 -0.01 0.24 -0.75 4.49 3.90 3i2wA1 SER 89 HB2 0.10 -0.07 0.07 -0.04 3.95 4.01 3i2wA1 SER 89 HB3 0.27 0.07 0.08 -0.04 3.93 4.31 3i2wA1 GLU 90 H -0.01 0.39 -0.28 -0.55 8.60 8.15 3i2wA1 GLU 90 HA 0.00 0.00 0.37 -0.75 4.29 3.91 3i2wA1 GLU 90 HB2 -0.01 0.11 0.24 -0.04 2.09 2.38 3i2wA1 GLU 90 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 3i2wA1 GLU 90 HG2 0.01 -0.05 0.04 -0.04 2.34 2.31 3i2wA1 GLU 90 HG3 0.04 -0.00 0.01 -0.04 2.34 2.35 3i2wA1 ARG 91 H -0.07 0.47 -0.25 -0.55 8.46 8.06 3i2wA1 ARG 91 HA -0.03 0.04 0.44 -0.75 4.34 4.03 3i2wA1 ARG 91 HB2 -0.12 0.07 0.19 -0.04 1.90 2.01 3i2wA1 ARG 91 HB3 -0.07 -0.06 0.08 -0.04 1.80 1.71 3i2wA1 ARG 91 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.58 3i2wA1 ARG 91 HG3 -0.05 0.05 0.01 -0.04 1.67 1.64 3i2wA1 ARG 91 HD2 -0.04 -0.02 0.00 -0.04 3.22 3.13 3i2wA1 ARG 91 HD3 -0.08 0.03 -0.00 -0.04 3.22 3.13 3i2wA1 ILE 92 H -0.06 0.67 -0.07 -0.55 8.25 8.25 3i2wA1 ILE 92 HA 0.06 -0.03 0.35 -0.75 4.18 3.81 3i2wA1 ILE 92 HB -0.04 0.15 0.21 -0.04 1.89 2.17 3i2wA1 ILE 92 HG12 0.10 0.00 0.01 -0.04 1.49 1.56 3i2wA1 ILE 92 HG13 0.19 -0.04 0.03 -0.04 1.21 1.35 3i2wA1 ILE 92 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.88 3i2wA1 ILE 92 HD13 0.05 -0.00 -0.01 -0.04 0.88 0.87 3i2wA1 SER 93 H -0.05 0.61 -0.11 -0.55 8.46 8.37 3i2wA1 SER 93 HA -0.04 -0.08 0.40 -0.75 4.49 4.03 3i2wA1 SER 93 HB2 -0.03 -0.03 0.15 -0.04 3.95 4.00 3i2wA1 SER 93 HB3 -0.06 0.02 0.18 -0.04 3.93 4.03 3i2wA1 ASP 94 H 0.00 0.44 -0.35 -0.55 8.40 7.95 3i2wA1 ASP 94 HA 0.01 0.02 0.49 -0.75 4.63 4.40 3i2wA1 ASP 94 HB2 -0.01 0.09 0.14 -0.04 2.71 2.89 3i2wA1 ASP 94 HB3 -0.00 -0.08 0.09 -0.04 2.70 2.67 3i2wA1 VAL 95 H 0.02 0.39 -0.06 -0.55 8.24 8.04 3i2wA1 VAL 95 HA -0.04 -0.00 0.47 -0.75 4.13 3.81 3i2wA1 VAL 95 HB -0.04 0.12 0.19 -0.04 2.12 2.35 3i2wA1 VAL 95 HG13 -0.17 -0.03 -0.08 -0.04 0.97 0.65 3i2wA1 VAL 95 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 3i2wA1 HIS 96 H 0.15 0.46 -0.18 -0.55 8.41 8.30 3i2wA1 HIS 96 HA 0.04 0.03 0.30 -0.75 4.63 4.25 3i2wA1 HIS 96 HB2 0.05 0.12 0.16 -0.04 3.26 3.55 3i2wA1 HIS 96 HB3 0.09 -0.05 0.16 -0.04 3.20 3.35 3i2wA1 HIS 96 HD2 0.09 0.28 -0.04 -0.04 6.97 7.25 3i2wA1 HIS 96 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 3i2wA1 LYS 98 HA 0.00 -0.16 0.35 -0.75 4.32 3.76 3i2wA1 LYS 98 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.97 3i2wA1 LYS 98 HB3 -0.02 0.22 0.15 -0.04 1.79 2.09 3i2wA1 LYS 98 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 3i2wA1 LYS 98 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.34 3i2wA1 LYS 98 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 3i2wA1 LYS 98 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 3i2wA1 LYS 98 HE2 -0.00 -0.07 0.07 -0.04 2.99 2.94 3i2wA1 LYS 98 HE3 -0.00 0.00 0.09 -0.04 2.99 3.04 3i2wA1 ILE 99 H -0.00 0.30 -1.85 -0.55 8.25 6.14 3i2wA1 ILE 99 HA -0.02 0.11 0.61 -0.75 4.18 4.13 3i2wA1 ILE 99 HB 0.01 0.03 0.21 -0.04 1.89 2.10 3i2wA1 ILE 99 HG12 -0.07 0.13 0.03 -0.04 1.49 1.54 3i2wA1 ILE 99 HG13 -0.12 0.38 0.03 -0.04 1.21 1.46 3i2wA1 ILE 99 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 3i2wA1 ILE 99 HD13 -0.18 -0.06 -0.02 -0.04 0.88 0.58 3i2wA1 LYS 100 H 0.04 0.68 0.32 -0.55 8.42 8.90 3i2wA1 LYS 100 HA 0.02 -0.04 0.64 -0.75 4.32 4.18 3i2wA1 LYS 100 HB2 0.04 0.07 0.21 -0.04 1.87 2.15 3i2wA1 LYS 100 HB3 0.03 -0.00 0.08 -0.04 1.79 1.86 3i2wA1 LYS 100 HG2 0.01 -0.11 -0.02 -0.04 1.46 1.31 3i2wA1 LYS 100 HG3 0.02 0.14 0.05 -0.04 1.46 1.63 3i2wA1 LYS 100 HD2 0.02 0.01 -0.02 -0.04 1.69 1.67 3i2wA1 LYS 100 HD3 0.02 0.01 -0.09 -0.04 1.68 1.57 3i2wA1 LYS 100 HE2 0.01 -0.08 -0.15 -0.04 2.99 2.73 3i2wA1 LYS 100 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 3i2wA1 ASP 101 H 0.01 0.20 -0.33 -0.55 8.40 7.73 3i2wA1 ASP 101 HA 0.01 -0.03 0.26 -0.75 4.63 4.12 3i2wA1 ASP 101 HB2 0.00 0.11 0.13 -0.04 2.71 2.91 3i2wA1 ASP 101 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.63 3i2wA1 ASN 102 H -0.00 0.71 -0.04 -0.55 8.53 8.65 3i2wA1 ASN 102 HA 0.00 -0.01 0.42 -0.75 4.76 4.41 3i2wA1 ASN 102 HB2 -0.01 0.13 0.22 -0.04 2.88 3.18 3i2wA1 ASN 102 HB3 -0.01 -0.07 0.03 -0.04 2.79 2.70 3i2wA1 ASN 102 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.94 3i2wA1 ASN 102 HD22 -0.01 0.04 0.05 -0.04 7.74 7.77 3i2wA1 LEU 103 H -0.01 0.70 -0.12 -0.55 8.37 8.40 3i2wA1 LEU 103 HA -0.02 -0.04 0.50 -0.75 4.35 4.04 3i2wA1 LEU 103 HB2 -0.00 0.19 0.24 -0.04 1.64 2.02 3i2wA1 LEU 103 HB3 -0.01 -0.11 0.03 -0.04 1.64 1.50 3i2wA1 LEU 103 HG -0.01 0.16 0.09 -0.04 1.64 1.84 3i2wA1 LEU 103 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3i2wA1 LEU 103 HD23 -0.03 -0.02 0.05 -0.04 0.89 0.86 3i2wA1 CYS 104 H 0.00 0.67 -0.04 -0.55 8.50 8.58 3i2wA1 CYS 104 HA -0.00 -0.03 0.42 -0.75 4.58 4.22 3i2wA1 CYS 104 HB2 0.01 0.06 0.22 -0.04 2.97 3.22 3i2wA1 CYS 104 HB3 0.01 -0.04 0.00 -0.04 2.97 2.90 3i2wA1 ASN 105 H 0.01 0.70 0.18 -0.55 8.53 8.87 3i2wA1 ASN 105 HA 0.01 0.02 0.15 -0.75 4.76 4.19 3i2wA1 ASN 105 HB2 0.01 0.08 0.09 -0.04 2.88 3.01 3i2wA1 ASN 105 HB3 0.01 -0.03 0.16 -0.04 2.79 2.89 3i2wA1 ASN 105 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3i2wA1 ASN 105 HD22 0.01 0.02 -0.11 -0.04 7.74 7.62 3i2wA1 ASP 106 H 0.01 0.15 -1.11 -0.55 8.40 6.89 3i2wA1 ASP 106 HA 0.02 0.16 1.01 -0.75 4.63 5.07 3i2wA1 ASP 106 HB2 0.01 -0.07 -0.20 -0.04 2.71 2.41 3i2wA1 ASP 106 HB3 0.00 0.42 0.24 -0.04 2.70 3.32 3i2wA1 VAL 107 H -0.01 0.57 0.23 -0.55 8.24 8.49 3i2wA1 VAL 107 HA -0.02 0.03 0.63 -0.75 4.13 4.02 3i2wA1 VAL 107 HB -0.03 0.15 0.31 -0.04 2.12 2.51 3i2wA1 VAL 107 HG13 -0.08 -0.03 -0.05 -0.04 0.97 0.77 3i2wA1 VAL 107 HG23 -0.03 -0.00 -0.07 -0.04 0.95 0.81 3i2wA1 ASN 108 H -0.01 0.65 0.21 -0.55 8.53 8.84 3i2wA1 ASN 108 HA -0.01 -0.01 0.36 -0.75 4.76 4.34 3i2wA1 ASN 108 HB2 -0.00 0.16 0.28 -0.04 2.88 3.28 3i2wA1 ASN 108 HB3 0.00 -0.04 0.08 -0.04 2.79 2.79 3i2wA1 ASN 108 HD21 -0.02 0.18 0.22 -0.04 7.03 7.37 3i2wA1 ASN 108 HD22 -0.01 -0.00 0.07 -0.04 7.74 7.75 3i2wA1 SER 109 H 0.02 0.27 -0.41 -0.55 8.46 7.80 3i2wA1 SER 109 HA 0.05 0.03 0.38 -0.75 4.49 4.19 3i2wA1 SER 109 HB2 0.04 -0.05 0.04 -0.04 3.95 3.94 3i2wA1 SER 109 HB3 0.03 0.00 -0.00 -0.04 3.93 3.92 3i2wA1 GLN 110 H 0.06 0.48 -0.35 -0.55 8.47 8.12 3i2wA1 GLN 110 HA 0.14 0.09 0.75 -0.75 4.36 4.59 3i2wA1 GLN 110 HB2 0.16 -0.07 0.15 -0.04 2.15 2.35 3i2wA1 GLN 110 HB3 0.08 0.09 0.10 -0.04 2.02 2.26 3i2wA1 GLN 110 HG2 0.04 0.24 0.26 -0.04 2.40 2.90 3i2wA1 GLN 110 HG3 0.14 -0.08 -0.05 -0.04 2.39 2.36 3i2wA1 GLN 110 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.94 3i2wA1 GLN 110 HE22 0.14 -0.04 0.00 -0.04 7.69 7.75 3i2wA1 ILE 111 H 0.10 0.39 -0.16 -0.55 8.25 8.04 3i2wA1 ILE 111 HA 0.44 0.03 0.57 -0.75 4.18 4.47 3i2wA1 ILE 111 HB 0.04 0.15 0.24 -0.04 1.89 2.28 3i2wA1 ILE 111 HG12 -0.05 -0.05 0.04 -0.04 1.49 1.38 3i2wA1 ILE 111 HG13 -0.03 0.10 0.07 -0.04 1.21 1.32 3i2wA1 ILE 111 HG23 0.09 -0.01 -0.09 -0.04 0.93 0.88 3i2wA1 ILE 111 HD13 -0.17 -0.02 -0.04 -0.04 0.88 0.61 3i2wA1 LYS 112 H 0.09 0.58 0.08 -0.55 8.42 8.62 3i2wA1 LYS 112 HA 0.08 -0.02 0.44 -0.75 4.32 4.07 3i2wA1 LYS 112 HB2 0.05 0.07 0.15 -0.04 1.87 2.10 3i2wA1 LYS 112 HB3 0.07 0.11 0.13 -0.04 1.79 2.05 3i2wA1 LYS 112 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 3i2wA1 LYS 112 HG3 0.05 -0.03 -0.05 -0.04 1.46 1.39 3i2wA1 LYS 112 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 3i2wA1 LYS 112 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 3i2wA1 LYS 112 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 3i2wA1 LYS 112 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 3i2wA1 THR 113 H 0.12 0.51 -0.40 -0.55 8.28 7.96 3i2wA1 THR 113 HA 0.06 0.03 0.49 -0.75 4.39 4.22 3i2wA1 THR 113 HB 0.13 0.12 0.20 -0.04 4.32 4.74 3i2wA1 THR 113 HG23 0.07 -0.02 -0.17 -0.04 1.22 1.06 3i2wA1 TRP 114 H 0.27 0.56 -0.02 -0.55 7.97 8.23 3i2wA1 TRP 114 HA -0.17 -0.01 0.40 -0.75 4.62 4.10 3i2wA1 TRP 114 HB2 -0.51 0.07 0.19 -0.04 3.23 2.94 3i2wA1 TRP 114 HB3 -0.44 0.05 0.21 -0.04 3.23 3.01 3i2wA1 TRP 114 HD1 -0.57 0.01 0.02 -0.04 7.22 6.65 3i2wA1 TRP 114 HE1 -0.27 0.01 -0.04 -0.04 10.20 9.86 3i2wA1 TRP 114 HE3 -0.02 0.08 -0.31 -0.04 7.59 7.30 3i2wA1 TRP 114 HZ2 -0.19 -0.04 -0.23 -0.04 7.44 6.93 3i2wA1 TRP 114 HZ3 0.33 -0.00 -0.09 -0.04 7.13 7.33 3i2wA1 TRP 114 HH2 -0.20 -0.04 -0.02 -0.04 7.19 6.89 3i2wA1 GLN 115 H 0.31 0.85 -0.07 -0.55 8.47 9.01 3i2wA1 GLN 115 HA 0.40 -0.05 0.38 -0.75 4.36 4.34 3i2wA1 GLN 115 HB2 0.20 -0.02 0.05 -0.04 2.15 2.34 3i2wA1 GLN 115 HB3 0.13 0.18 0.13 -0.04 2.02 2.42 3i2wA1 GLN 115 HG2 0.18 0.02 -0.16 -0.04 2.40 2.40 3i2wA1 GLN 115 HG3 0.03 -0.08 0.06 -0.04 2.39 2.37 3i2wA1 GLN 115 HE21 -0.63 -0.04 -0.03 -0.04 6.97 6.22 3i2wA1 GLN 115 HE22 -1.76 -0.03 0.02 -0.04 7.69 5.87 3i2wA1 LYS 116 H 0.05 0.48 -0.30 -0.55 8.42 8.10 3i2wA1 LYS 116 HA 0.01 0.07 0.50 -0.75 4.32 4.15 3i2wA1 LYS 116 HB2 0.06 -0.08 0.10 -0.04 1.87 1.91 3i2wA1 LYS 116 HB3 0.03 0.18 0.23 -0.04 1.79 2.19 3i2wA1 LYS 116 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 3i2wA1 LYS 116 HG3 0.02 -0.07 0.09 -0.04 1.46 1.47 3i2wA1 LYS 116 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 3i2wA1 LYS 116 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 3i2wA1 LYS 116 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 3i2wA1 LYS 116 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 3i2wA1 GLU 117 H -0.19 0.37 -0.21 -0.55 8.60 8.03 3i2wA1 GLU 117 HA -0.14 0.13 0.88 -0.75 4.29 4.40 3i2wA1 GLU 117 HB2 -0.28 0.02 0.15 -0.04 2.09 1.93 3i2wA1 GLU 117 HB3 -0.17 -0.08 0.11 -0.04 1.99 1.80 3i2wA1 GLU 117 HG2 -0.05 -0.01 -0.03 -0.04 2.34 2.20 3i2wA1 GLU 117 HG3 -0.06 0.18 -0.05 -0.04 2.34 2.37 3i2wA1 ASN 118 H -0.46 0.33 -0.13 -0.55 8.53 7.72 3i2wA1 ASN 118 HA -0.33 0.18 0.89 -0.75 4.76 4.75 3i2wA1 ASN 118 HB2 -1.45 0.06 0.03 -0.04 2.88 1.48 3i2wA1 ASN 118 HB3 -0.74 -0.10 0.11 -0.04 2.79 2.02 3i2wA1 ASN 118 HD21 -0.45 -0.02 -0.04 -0.04 7.03 6.48 3i2wA1 ASN 118 HD22 -0.35 -0.04 0.01 -0.04 7.74 7.32 3i2wA1 TYR 119 H -0.17 0.47 0.09 -0.55 8.29 8.13 3i2wA1 TYR 119 HA -0.09 0.06 0.86 -0.75 4.56 4.64 3i2wA1 TYR 119 HB2 0.11 0.19 0.16 -0.04 3.06 3.49 3i2wA1 TYR 119 HB3 -0.16 -0.11 0.09 -0.04 2.98 2.76 3i2wA1 TYR 119 HD2 0.07 0.02 0.08 -0.04 7.15 7.27 3i2wA1 TYR 119 HE2 0.38 0.00 -0.03 -0.04 6.85 7.15 3i2wA1 HIS 120 H 0.04 0.08 0.24 -0.55 8.41 8.22 3i2wA1 HIS 120 HA 0.07 0.22 0.70 -0.75 4.63 4.87 3i2wA1 HIS 120 HB2 -0.05 -0.13 -0.04 -0.04 3.26 3.00 3i2wA1 HIS 120 HB3 0.00 0.05 0.08 -0.04 3.20 3.29 3i2wA1 HIS 120 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 3i2wA1 HIS 120 HE1 -0.15 0.08 -0.18 -0.04 7.75 7.46 3i2wA1 HIS 121 H 0.23 0.25 0.19 -0.55 8.41 8.53 3i2wA1 HIS 121 HA -0.01 0.01 1.18 -0.75 4.63 5.06 3i2wA1 HIS 121 HB2 -0.00 -0.09 0.09 -0.04 3.26 3.22 3i2wA1 HIS 121 HB3 -0.02 0.46 -0.03 -0.04 3.20 3.57 3i2wA1 HIS 121 HD2 -0.10 0.10 -0.16 -0.04 6.97 6.76 3i2wA1 HIS 121 HE1 -0.15 0.02 -0.11 -0.04 7.75 7.46 3i2wA1 THR 122 H 0.03 0.24 0.05 -0.55 8.28 8.05 3i2wA1 THR 122 HA 0.04 0.10 0.85 -0.75 4.39 4.62 3i2wA1 THR 122 HB 0.02 0.00 -0.11 -0.04 4.32 4.18 3i2wA1 THR 122 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 3i2wA1 LEU 123 H 0.03 0.10 -0.04 -0.55 8.37 7.91 3i2wA1 LEU 123 HA 0.02 0.02 0.22 -0.75 4.35 3.85 3i2wA1 LEU 123 HB2 0.02 0.17 0.02 -0.04 1.64 1.81 3i2wA1 LEU 123 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 3i2wA1 LEU 123 HG 0.02 -0.10 -0.16 -0.04 1.64 1.35 3i2wA1 LEU 123 HD13 0.01 0.00 -0.04 -0.04 0.93 0.87 3i2wA1 LEU 123 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 3i2wA1 GLN 125 HA 0.03 -0.10 0.31 -0.75 4.36 3.85 3i2wA1 GLN 125 HB2 0.02 0.08 0.06 -0.04 2.15 2.27 3i2wA1 GLN 125 HB3 0.01 -0.06 0.01 -0.04 2.02 1.93 3i2wA1 GLN 125 HG2 0.03 0.01 0.13 -0.04 2.40 2.52 3i2wA1 GLN 125 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 3i2wA1 GLN 125 HE21 0.02 0.00 0.03 -0.04 6.97 6.99 3i2wA1 GLN 125 HE22 0.02 0.01 0.05 -0.04 7.69 7.73 3i2wA1 ILE 126 H -0.08 0.08 0.15 -0.55 8.25 7.86 3i2wA1 ILE 126 HA -0.46 0.23 0.84 -0.75 4.18 4.04 3i2wA1 ILE 126 HB -0.11 -0.05 0.21 -0.04 1.89 1.90 3i2wA1 ILE 126 HG12 -0.90 0.09 0.01 -0.04 1.49 0.64 3i2wA1 ILE 126 HG13 -0.31 0.00 0.04 -0.04 1.21 0.90 3i2wA1 ILE 126 HG23 -0.03 -0.08 -0.06 -0.04 0.93 0.73 3i2wA1 ILE 126 HD13 -0.42 0.00 0.05 -0.04 0.88 0.47 3i2wA1 LYS 127 H -0.11 0.89 0.52 -0.55 8.42 9.17 3i2wA1 LYS 127 HA -0.04 0.03 0.24 -0.75 4.32 3.80 3i2wA1 LYS 127 HB2 -0.01 0.01 -0.11 -0.04 1.87 1.72 3i2wA1 LYS 127 HB3 -0.01 0.08 0.05 -0.04 1.79 1.86 3i2wA1 LYS 127 HG2 -0.08 0.06 -0.10 -0.04 1.46 1.30 3i2wA1 LYS 127 HG3 -0.07 -0.09 -0.17 -0.04 1.46 1.09 3i2wA1 LYS 127 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.56 3i2wA1 LYS 127 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.59 3i2wA1 LYS 127 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.84 3i2wA1 LYS 127 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 3i2wA1 GLU 128 H -0.05 0.19 -0.01 -0.55 8.60 8.19 3i2wA1 GLU 128 HA -0.16 0.08 0.28 -0.75 4.29 3.74 3i2wA1 GLU 128 HB2 -0.11 0.00 0.14 -0.04 2.09 2.08 3i2wA1 GLU 128 HB3 -0.43 0.03 0.11 -0.04 1.99 1.66 3i2wA1 GLU 128 HG2 -0.55 0.14 0.10 -0.04 2.34 1.99 3i2wA1 GLU 128 HG3 -0.25 -0.02 0.04 -0.04 2.34 2.07 3i2wA1 ARG 129 H -0.02 0.19 -0.44 -0.55 8.46 7.64 3i2wA1 ARG 129 HA 0.04 0.11 0.56 -0.75 4.34 4.29 3i2wA1 ARG 129 HB2 0.06 -0.05 0.06 -0.04 1.90 1.93 3i2wA1 ARG 129 HB3 0.02 0.12 0.12 -0.04 1.80 2.01 3i2wA1 ARG 129 HG2 0.08 -0.05 -0.06 -0.04 1.67 1.60 3i2wA1 ARG 129 HG3 0.09 0.14 0.08 -0.04 1.67 1.95 3i2wA1 ARG 129 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 3i2wA1 ARG 129 HD3 0.04 0.02 -0.04 -0.04 3.22 3.19 3i2wA1 LYS 130 H -0.01 0.40 0.01 -0.55 8.42 8.27 3i2wA1 LYS 130 HA 0.03 0.03 0.53 -0.75 4.32 4.16 3i2wA1 LYS 130 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 3i2wA1 LYS 130 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.71 3i2wA1 LYS 130 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 3i2wA1 LYS 130 HG3 0.01 0.05 -0.03 -0.04 1.46 1.44 3i2wA1 LYS 130 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3i2wA1 LYS 130 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3i2wA1 LYS 130 HE2 0.02 0.08 -0.02 -0.04 2.99 3.03 3i2wA1 LYS 130 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 3i2wA1 ASP 131 H -0.04 0.74 -0.03 -0.55 8.40 8.52 3i2wA1 ASP 131 HA -0.04 0.02 0.40 -0.75 4.63 4.25 3i2wA1 ASP 131 HB2 -0.10 0.09 0.14 -0.04 2.71 2.79 3i2wA1 ASP 131 HB3 -0.09 -0.02 0.01 -0.04 2.70 2.56 3i2wA1 LEU 132 H -0.05 0.44 -0.20 -0.55 8.37 8.01 3i2wA1 LEU 132 HA -0.13 0.00 0.38 -0.75 4.35 3.85 3i2wA1 LEU 132 HB2 -0.01 0.13 0.18 -0.04 1.64 1.90 3i2wA1 LEU 132 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 3i2wA1 LEU 132 HG -0.14 -0.03 0.05 -0.04 1.64 1.48 3i2wA1 LEU 132 HD13 -0.11 0.03 0.02 -0.04 0.93 0.83 3i2wA1 LEU 132 HD23 -0.18 -0.01 0.04 -0.04 0.89 0.70 3i2wA1 GLU 133 H 0.06 0.55 -0.17 -0.55 8.60 8.49 3i2wA1 GLU 133 HA 0.26 -0.02 0.55 -0.75 4.29 4.33 3i2wA1 GLU 133 HB2 0.11 0.17 0.25 -0.04 2.09 2.58 3i2wA1 GLU 133 HB3 0.14 -0.02 0.01 -0.04 1.99 2.08 3i2wA1 GLU 133 HG2 0.31 -0.05 0.05 -0.04 2.34 2.62 3i2wA1 GLU 133 HG3 0.28 -0.04 0.05 -0.04 2.34 2.59 3i2wA1 ASP 134 H 0.01 0.58 -0.25 -0.55 8.40 8.20 3i2wA1 ASP 134 HA 0.03 -0.00 0.47 -0.75 4.63 4.37 3i2wA1 ASP 134 HB2 -0.02 0.24 0.26 -0.04 2.71 3.16 3i2wA1 ASP 134 HB3 -0.01 -0.07 -0.00 -0.04 2.70 2.57 3i2wA1 LEU 135 H -0.08 0.54 0.08 -0.55 8.37 8.37 3i2wA1 LEU 135 HA -0.07 0.01 0.42 -0.75 4.35 3.96 3i2wA1 LEU 135 HB2 -0.21 0.06 0.18 -0.04 1.64 1.62 3i2wA1 LEU 135 HB3 -0.19 -0.02 0.07 -0.04 1.64 1.46 3i2wA1 LEU 135 HG -0.09 0.10 0.06 -0.04 1.64 1.68 3i2wA1 LEU 135 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 3i2wA1 LEU 135 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 3i2wA1 PHE 136 H -0.12 0.50 -0.33 -0.55 8.34 7.83 3i2wA1 PHE 136 HA -0.22 0.03 0.35 -0.75 4.62 4.02 3i2wA1 PHE 136 HB2 -0.69 0.14 0.19 -0.04 3.15 2.75 3i2wA1 PHE 136 HB3 -1.73 -0.06 -0.04 -0.04 3.06 1.19 3i2wA1 PHE 136 HD2 -0.14 0.03 -0.02 -0.04 7.28 7.11 3i2wA1 PHE 136 HE2 0.15 0.01 -0.09 -0.04 7.38 7.40 3i2wA1 PHE 136 HZ 0.38 -0.04 -0.09 -0.04 7.32 7.53 3i2wA1 LYS 137 H -0.06 0.49 -0.17 -0.55 8.42 8.12 3i2wA1 LYS 137 HA 0.08 -0.05 0.29 -0.75 4.32 3.90 3i2wA1 LYS 137 HB2 0.08 0.22 0.21 -0.04 1.87 2.34 3i2wA1 LYS 137 HB3 0.05 0.09 0.13 -0.04 1.79 2.02 3i2wA1 LYS 137 HG2 0.08 -0.01 -0.04 -0.04 1.46 1.45 3i2wA1 LYS 137 HG3 0.14 -0.07 0.05 -0.04 1.46 1.54 3i2wA1 LYS 137 HD2 0.13 -0.04 0.01 -0.04 1.69 1.75 3i2wA1 LYS 137 HD3 0.18 0.05 0.02 -0.04 1.68 1.89 3i2wA1 LYS 137 HE2 0.07 0.03 -0.00 -0.04 2.99 3.05 3i2wA1 LYS 137 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.98 3i2wA1 LYS 138 H 0.01 0.49 -0.15 -0.55 8.42 8.22 3i2wA1 LYS 138 HA 0.05 -0.01 0.41 -0.75 4.32 4.02 3i2wA1 LYS 138 HB2 0.00 0.12 0.23 -0.04 1.87 2.18 3i2wA1 LYS 138 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 3i2wA1 LYS 138 HG2 0.02 -0.05 0.06 -0.04 1.46 1.46 3i2wA1 LYS 138 HG3 0.01 0.08 0.02 -0.04 1.46 1.53 3i2wA1 LYS 138 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3i2wA1 LYS 138 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 3i2wA1 LYS 138 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 3i2wA1 LYS 138 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 3i2wA1 ALA 139 H 0.04 0.46 0.04 -0.55 8.40 8.39 3i2wA1 ALA 139 HA 0.15 -0.03 0.50 -0.75 4.34 4.21 3i2wA1 ALA 139 HB3 0.10 0.01 0.18 -0.04 1.41 1.65 3i2wA1 GLN 140 H 0.13 0.64 -0.09 -0.55 8.47 8.61 3i2wA1 GLN 140 HA 0.34 0.02 0.40 -0.75 4.36 4.37 3i2wA1 GLN 140 HB2 0.17 0.04 0.02 -0.04 2.15 2.35 3i2wA1 GLN 140 HB3 0.20 -0.01 0.06 -0.04 2.02 2.22 3i2wA1 GLN 140 HG2 0.28 -0.07 0.02 -0.04 2.40 2.59 3i2wA1 GLN 140 HG3 0.27 0.05 0.01 -0.04 2.39 2.68 3i2wA1 GLN 140 HE21 0.06 -0.04 -0.17 -0.04 6.97 6.78 3i2wA1 GLN 140 HE22 0.12 0.17 -0.21 -0.04 7.69 7.73 3i2wA1 LYS 141 H 0.13 0.65 -0.20 -0.55 8.42 8.45 3i2wA1 LYS 141 HA 0.12 -0.10 0.08 -0.75 4.32 3.66 3i2wA1 LYS 141 HB2 0.08 0.12 0.15 -0.04 1.87 2.17 3i2wA1 LYS 141 HB3 0.07 0.06 0.17 -0.04 1.79 2.04 3i2wA1 LYS 141 HG2 0.03 -0.04 -0.18 -0.04 1.46 1.23 3i2wA1 LYS 141 HG3 0.05 -0.08 0.02 -0.04 1.46 1.41 3i2wA1 LYS 141 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 3i2wA1 LYS 141 HD3 0.05 0.02 -0.01 -0.04 1.68 1.69 3i2wA1 LYS 141 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 3i2wA1 LYS 141 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3i2wA1 PRO 142 HA -0.07 0.02 0.50 -0.51 4.44 4.38 3i2wA1 PRO 142 HB2 -0.07 0.01 0.13 -0.04 2.28 2.31 3i2wA1 PRO 142 HB3 -0.19 0.00 0.13 -0.04 2.02 1.92 3i2wA1 PRO 142 HG2 0.31 0.08 0.10 -0.04 2.03 2.48 3i2wA1 PRO 142 HG3 0.10 -0.00 0.11 -0.04 2.03 2.20 3i2wA1 PRO 142 HD2 0.18 0.36 -0.02 -0.04 3.68 4.17 3i2wA1 PRO 142 HD3 0.10 0.11 0.21 -0.04 3.65 4.02 3i2wA1 TRP 143 H 0.32 0.37 -0.15 -0.55 7.97 7.96 3i2wA1 TRP 143 HA -0.17 -0.05 0.30 -0.75 4.62 3.95 3i2wA1 TRP 143 HB2 -0.00 -0.00 0.13 -0.04 3.23 3.32 3i2wA1 TRP 143 HB3 -0.45 0.27 0.14 -0.04 3.23 3.15 3i2wA1 TRP 143 HD1 0.19 -0.05 -0.04 -0.04 7.22 7.28 3i2wA1 TRP 143 HE1 0.04 -0.04 -0.03 -0.04 10.20 10.13 3i2wA1 TRP 143 HE3 -0.26 0.09 -0.18 -0.04 7.59 7.19 3i2wA1 TRP 143 HZ2 0.06 -0.03 -0.04 -0.04 7.44 7.39 3i2wA1 TRP 143 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.09 3i2wA1 TRP 143 HH2 0.08 -0.02 -0.01 -0.04 7.19 7.20 3i2wA1 ALA 144 H 0.15 0.51 -0.23 -0.55 8.40 8.28 3i2wA1 ALA 144 HA -0.05 0.02 0.38 -0.75 4.34 3.93 3i2wA1 ALA 144 HB3 0.12 0.05 0.05 -0.04 1.41 1.59 3i2wA1 LYS 145 H -0.08 0.59 -0.18 -0.55 8.42 8.20 3i2wA1 LYS 145 HA -0.08 0.03 0.52 -0.75 4.32 4.04 3i2wA1 LYS 145 HB2 -0.07 0.28 0.29 -0.04 1.87 2.32 3i2wA1 LYS 145 HB3 -0.12 -0.02 0.13 -0.04 1.79 1.73 3i2wA1 LYS 145 HG2 -0.06 -0.08 0.07 -0.04 1.46 1.36 3i2wA1 LYS 145 HG3 -0.04 0.01 0.04 -0.04 1.46 1.44 3i2wA1 LYS 145 HD2 -0.06 0.04 0.04 -0.04 1.69 1.67 3i2wA1 LYS 145 HD3 -0.07 -0.03 0.00 -0.04 1.68 1.54 3i2wA1 LYS 145 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 3i2wA1 LYS 145 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 3i2wA1 LEU 146 H -0.24 0.45 0.08 -0.55 8.37 8.12 3i2wA1 LEU 146 HA -0.19 -0.01 0.54 -0.75 4.35 3.93 3i2wA1 LEU 146 HB2 -0.44 0.15 0.14 -0.04 1.64 1.44 3i2wA1 LEU 146 HB3 -0.25 -0.07 0.13 -0.04 1.64 1.41 3i2wA1 LEU 146 HG -0.32 0.14 0.03 -0.04 1.64 1.46 3i2wA1 LEU 146 HD13 -0.23 -0.01 -0.06 -0.04 0.93 0.59 3i2wA1 LEU 146 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.65 3i2wA1 LEU 147 H -0.42 0.30 -0.59 -0.55 8.37 7.12 3i2wA1 LEU 147 HA -0.41 -0.01 0.29 -0.75 4.35 3.47 3i2wA1 LEU 147 HB2 -1.13 0.07 0.10 -0.04 1.64 0.64 3i2wA1 LEU 147 HB3 -0.38 0.15 0.10 -0.04 1.64 1.47 3i2wA1 LEU 147 HG -0.24 -0.08 0.12 -0.04 1.64 1.40 3i2wA1 LEU 147 HD13 -0.35 -0.01 0.01 -0.04 0.93 0.55 3i2wA1 LEU 147 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.73 3i2wA1 ALA 148 H -0.18 0.27 -0.37 -0.55 8.40 7.57 3i2wA1 ALA 148 HA -0.07 0.02 0.45 -0.75 4.34 3.99 3i2wA1 ALA 148 HB3 -0.06 0.05 0.19 -0.04 1.41 1.54 3i2wA1 LYS 149 H -0.11 0.57 0.01 -0.55 8.42 8.34 3i2wA1 LYS 149 HA -0.05 -0.03 0.56 -0.75 4.32 4.05 3i2wA1 LYS 149 HB2 -0.11 0.11 0.23 -0.04 1.87 2.05 3i2wA1 LYS 149 HB3 -0.06 -0.07 0.08 -0.04 1.79 1.70 3i2wA1 LYS 149 HG2 -0.06 -0.05 0.08 -0.04 1.46 1.38 3i2wA1 LYS 149 HG3 -0.10 0.22 0.08 -0.04 1.46 1.62 3i2wA1 LYS 149 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 3i2wA1 LYS 149 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 3i2wA1 LYS 149 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 3i2wA1 LYS 149 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.91 3i2wA1 VAL 150 H -0.13 0.67 0.00 -0.55 8.24 8.23 3i2wA1 VAL 150 HA -0.05 -0.12 0.23 -0.75 4.13 3.44 3i2wA1 VAL 150 HB -0.14 0.17 0.13 -0.04 2.12 2.24 3i2wA1 VAL 150 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 3i2wA1 VAL 150 HG23 -0.17 0.00 -0.04 -0.04 0.95 0.70 3i2wA1 GLU 151 H -0.05 0.37 -0.66 -0.55 8.60 7.71 3i2wA1 GLU 151 HA 0.03 -0.04 0.27 -0.75 4.29 3.80 3i2wA1 GLU 151 HB2 -0.03 0.15 0.24 -0.04 2.09 2.41 3i2wA1 GLU 151 HB3 0.00 -0.08 0.03 -0.04 1.99 1.91 3i2wA1 GLU 151 HG2 -0.05 0.22 0.08 -0.04 2.34 2.55 3i2wA1 GLU 151 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 3i2wA1 LYS 152 H -0.01 0.62 0.16 -0.55 8.42 8.63 3i2wA1 LYS 152 HA 0.01 0.01 0.62 -0.75 4.32 4.20 3i2wA1 LYS 152 HB2 -0.00 -0.03 0.14 -0.04 1.87 1.94 3i2wA1 LYS 152 HB3 -0.01 0.19 0.26 -0.04 1.79 2.18 3i2wA1 LYS 152 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 3i2wA1 LYS 152 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 3i2wA1 LYS 152 HD2 -0.02 0.08 0.23 -0.04 1.69 1.94 3i2wA1 LYS 152 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 3i2wA1 LYS 152 HE2 -0.02 0.07 0.00 -0.04 2.99 2.99 3i2wA1 LYS 152 HE3 -0.03 -0.03 0.04 -0.04 2.99 2.92 3i2wA1 ALA 153 H 0.02 0.37 0.03 -0.55 8.40 8.27 3i2wA1 ALA 153 HA 0.03 -0.07 0.29 -0.75 4.34 3.84 3i2wA1 ALA 153 HB3 0.08 -0.00 0.03 -0.04 1.41 1.47 3i2wA1 LYS 154 H 0.10 0.57 -0.43 -0.55 8.42 8.11 3i2wA1 LYS 154 HA -0.51 -0.01 0.72 -0.75 4.32 3.77 3i2wA1 LYS 154 HB2 0.27 -0.08 0.11 -0.04 1.87 2.13 3i2wA1 LYS 154 HB3 0.14 0.25 0.17 -0.04 1.79 2.31 3i2wA1 LYS 154 HG2 0.09 0.11 0.00 -0.04 1.46 1.63 3i2wA1 LYS 154 HG3 0.09 -0.08 -0.38 -0.04 1.46 1.05 3i2wA1 LYS 154 HD2 0.16 -0.01 -0.02 -0.04 1.69 1.78 3i2wA1 LYS 154 HD3 0.21 -0.05 -0.01 -0.04 1.68 1.79 3i2wA1 LYS 154 HE2 0.27 -0.04 0.00 -0.04 2.99 3.18 3i2wA1 LYS 154 HE3 0.15 0.06 -0.03 -0.04 2.99 3.13 3i2wA1 ALA 155 H 0.02 0.59 0.10 -0.55 8.40 8.56 3i2wA1 ALA 155 HA 0.07 0.02 0.54 -0.75 4.34 4.20 3i2wA1 ALA 155 HB3 0.02 0.01 0.17 -0.04 1.41 1.57 3i2wA1 ASP 156 H 0.00 0.54 0.01 -0.55 8.40 8.41 3i2wA1 ASP 156 HA -0.01 0.05 0.44 -0.75 4.63 4.36 3i2wA1 ASP 156 HB2 0.01 0.02 0.07 -0.04 2.71 2.78 3i2wA1 ASP 156 HB3 0.01 -0.01 -0.06 -0.04 2.70 2.60 3i2wA1 TYR 157 H -0.00 0.50 -0.27 -0.55 8.29 7.97 3i2wA1 TYR 157 HA -0.11 -0.04 0.37 -0.75 4.56 4.02 3i2wA1 TYR 157 HB2 -0.23 -0.10 -0.02 -0.04 3.06 2.68 3i2wA1 TYR 157 HB3 -0.55 0.22 0.17 -0.04 2.98 2.78 3i2wA1 TYR 157 HD2 -0.51 -0.05 -0.01 -0.04 7.15 6.54 3i2wA1 TYR 157 HE2 -0.12 0.03 0.01 -0.04 6.85 6.73 3i2wA1 HIS 158 H -0.08 0.54 -0.22 -0.55 8.41 8.10 3i2wA1 HIS 158 HA -0.31 0.01 0.44 -0.75 4.63 4.02 3i2wA1 HIS 158 HB2 -0.06 0.13 0.21 -0.04 3.26 3.51 3i2wA1 HIS 158 HB3 -0.08 -0.06 0.11 -0.04 3.20 3.13 3i2wA1 HIS 158 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.87 3i2wA1 HIS 158 HE1 0.07 -0.02 0.01 -0.04 7.75 7.77 3i2wA1 SER 159 H -0.04 0.50 -0.37 -0.55 8.46 8.00 3i2wA1 SER 159 HA -0.05 -0.03 0.94 -0.75 4.49 4.59 3i2wA1 SER 159 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 3i2wA1 SER 159 HB3 -0.02 0.18 0.09 -0.04 3.93 4.15 3i2wA1 ALA 160 H -0.13 0.42 -0.04 -0.55 8.40 8.11 3i2wA1 ALA 160 HA -0.07 0.09 0.65 -0.75 4.34 4.26 3i2wA1 ALA 160 HB3 -0.08 0.01 -0.00 -0.04 1.41 1.30 3i2wA1 CYS 161 H -0.24 0.33 -0.06 -0.55 8.50 7.98 3i2wA1 CYS 161 HA -0.17 0.11 0.60 -0.75 4.58 4.37 3i2wA1 CYS 161 HB2 -0.15 0.18 0.09 -0.04 2.97 3.04 3i2wA1 CYS 161 HB3 -0.11 -0.00 -0.07 -0.04 2.97 2.74 3i2wA1 LYS 162 H -0.09 0.17 -0.18 -0.55 8.42 7.77 3i2wA1 LYS 162 HA -0.05 0.09 0.44 -0.75 4.32 4.04 3i2wA1 LYS 162 HB2 -0.05 0.14 0.21 -0.04 1.87 2.12 3i2wA1 LYS 162 HB3 -0.04 0.06 0.13 -0.04 1.79 1.90 3i2wA1 LYS 162 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.34 3i2wA1 LYS 162 HG3 -0.04 -0.00 0.08 -0.04 1.46 1.46 3i2wA1 LYS 162 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 3i2wA1 LYS 162 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 3i2wA1 LYS 162 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 3i2wA1 LYS 162 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.94 3i2wA1 THR 163 H -0.06 0.31 -0.40 -0.55 8.28 7.58 3i2wA1 THR 163 HA -0.03 0.12 0.71 -0.75 4.39 4.42 3i2wA1 THR 163 HB -0.03 -0.03 0.20 -0.04 4.32 4.42 3i2wA1 THR 163 HG23 -0.03 0.01 0.04 -0.04 1.22 1.20 3i2wA1 GLU 164 H -0.05 0.19 -0.72 -0.55 8.60 7.47 3i2wA1 GLU 164 HA -0.04 0.12 0.52 -0.75 4.29 4.14 3i2wA1 GLU 164 HB2 -0.05 0.07 -0.04 -0.04 2.09 2.03 3i2wA1 GLU 164 HB3 -0.05 0.06 0.05 -0.04 1.99 2.01 3i2wA1 GLU 164 HG2 -0.04 -0.05 0.10 -0.04 2.34 2.31 3i2wA1 GLU 164 HG3 -0.04 -0.08 -0.08 -0.04 2.34 2.10 3i2wA1 ARG 165 H -0.04 0.15 -0.09 -0.55 8.46 7.93 3i2wA1 ARG 165 HA -0.03 0.18 0.88 -0.75 4.34 4.62 3i2wA1 ARG 165 HB2 -0.04 0.08 0.22 -0.04 1.90 2.12 3i2wA1 ARG 165 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.72 3i2wA1 ARG 165 HG2 -0.05 0.26 0.05 -0.04 1.67 1.88 3i2wA1 ARG 165 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.56 3i2wA1 ARG 165 HD2 -0.02 -0.04 0.09 -0.04 3.22 3.20 3i2wA1 ARG 165 HD3 -0.03 0.05 0.12 -0.04 3.22 3.32 3i2wA1 SER 166 H -0.03 0.26 0.07 -0.55 8.46 8.21 3i2wA1 SER 166 HA -0.02 0.20 0.82 -0.75 4.49 4.73 3i2wA1 SER 166 HB2 -0.02 0.02 0.15 -0.04 3.95 4.05 3i2wA1 SER 166 HB3 -0.02 0.01 0.09 -0.04 3.93 3.98 3i2wA1 ALA 167 H -0.03 0.01 -0.54 -0.55 8.40 7.30 3i2wA1 ALA 167 HA -0.03 0.16 0.69 -0.75 4.34 4.41 3i2wA1 ALA 167 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 3i2wA1 THR 168 H -0.02 0.05 -0.73 -0.55 8.28 7.03 3i2wA1 THR 168 HA -0.01 0.15 0.45 -0.75 4.39 4.22 3i2wA1 THR 168 HB -0.02 0.15 0.01 -0.04 4.32 4.42 3i2wA1 THR 168 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.21 3i2wA1 HIS 189 HA -0.00 0.02 0.18 -0.75 4.63 4.07 3i2wA1 HIS 189 HB2 -0.00 0.03 0.07 -0.04 3.26 3.32 3i2wA1 HIS 189 HB3 -0.00 -0.00 -0.00 -0.04 3.20 3.15 3i2wA1 HIS 189 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.95 3i2wA1 HIS 189 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 3i2wA1 ASP 190 H 0.03 0.29 0.14 -0.55 8.40 8.31 3i2wA1 ASP 190 HA 0.00 0.11 0.71 -0.75 4.63 4.70 3i2wA1 ASP 190 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 3i2wA1 ASP 190 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 3i2wA1 ARG 191 H -0.04 0.20 -0.08 -0.55 8.46 7.99 3i2wA1 ARG 191 HA -0.04 0.12 0.78 -0.75 4.34 4.44 3i2wA1 ARG 191 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.86 3i2wA1 ARG 191 HB3 -0.04 0.08 0.14 -0.04 1.80 1.95 3i2wA1 ARG 191 HG2 -0.03 0.02 0.14 -0.04 1.67 1.76 3i2wA1 ARG 191 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 3i2wA1 ARG 191 HD2 -0.02 0.03 0.04 -0.04 3.22 3.23 3i2wA1 ARG 191 HD3 -0.02 0.02 0.04 -0.04 3.22 3.22 3i2wA1 VAL 192 H -0.12 0.08 -0.46 -0.55 8.24 7.19 3i2wA1 VAL 192 HA -0.11 0.32 0.94 -0.75 4.13 4.53 3i2wA1 VAL 192 HB -0.47 0.06 0.02 -0.04 2.12 1.70 3i2wA1 VAL 192 HG13 -0.19 0.02 -0.05 -0.04 0.97 0.71 3i2wA1 VAL 192 HG23 -0.31 0.01 -0.12 -0.04 0.95 0.49 3i2wA1 GLN 193 H -0.08 0.10 0.09 -0.55 8.47 8.03 3i2wA1 GLN 193 HA -0.04 0.25 1.00 -0.75 4.36 4.82 3i2wA1 GLN 193 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 3i2wA1 GLN 193 HB3 -0.02 0.09 0.03 -0.04 2.02 2.07 3i2wA1 GLN 193 HG2 0.01 0.06 0.03 -0.04 2.40 2.45 3i2wA1 GLN 193 HG3 -0.05 0.03 0.09 -0.04 2.39 2.42 3i2wA1 GLN 193 HE21 -0.00 0.04 0.13 -0.04 6.97 7.09 3i2wA1 GLN 193 HE22 -0.01 0.18 0.18 -0.04 7.69 7.99 3i2wA1 LYS 194 H -0.03 0.19 0.10 -0.55 8.42 8.13 3i2wA1 LYS 194 HA -0.01 0.16 0.78 -0.75 4.32 4.49 3i2wA1 LYS 194 HB2 -0.01 0.03 0.17 -0.04 1.87 2.01 3i2wA1 LYS 194 HB3 -0.01 0.05 0.16 -0.04 1.79 1.95 3i2wA1 LYS 194 HG2 -0.02 0.32 0.22 -0.04 1.46 1.95 3i2wA1 LYS 194 HG3 -0.02 -0.04 -0.16 -0.04 1.46 1.21 3i2wA1 LYS 194 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 3i2wA1 LYS 194 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 3i2wA1 LYS 194 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 3i2wA1 LYS 194 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.88 3i2wA1 THR 195 H -0.03 0.12 -0.43 -0.55 8.28 7.39 3i2wA1 THR 195 HA -0.02 0.13 0.87 -0.75 4.39 4.61 3i2wA1 THR 195 HB -0.03 0.06 0.10 -0.04 4.32 4.41 3i2wA1 THR 195 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 3i2wA1 LYS 196 H -0.02 0.10 -0.31 -0.55 8.42 7.63 3i2wA1 LYS 196 HA -0.01 0.18 0.73 -0.75 4.32 4.48 3i2wA1 LYS 196 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 3i2wA1 LYS 196 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 3i2wA1 LYS 196 HG2 -0.02 0.02 0.07 -0.04 1.46 1.49 3i2wA1 LYS 196 HG3 -0.03 0.22 0.09 -0.04 1.46 1.70 3i2wA1 LYS 196 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 3i2wA1 LYS 196 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 3i2wA1 LYS 196 HE2 -0.03 -0.09 0.16 -0.04 2.99 3.00 3i2wA1 LYS 196 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.93 3i2wA1 ASP 197 H -0.01 0.13 -0.20 -0.55 8.40 7.77 3i2wA1 ASP 197 HA 0.00 0.14 0.66 -0.75 4.63 4.68 3i2wA1 ASP 197 HB2 -0.01 0.13 0.29 -0.04 2.71 3.08 3i2wA1 ASP 197 HB3 -0.00 0.12 0.00 -0.04 2.70 2.78 3i2wA1 GLN 198 H -0.01 0.00 -0.45 -0.55 8.47 7.47 3i2wA1 GLN 198 HA 0.00 0.09 0.50 -0.75 4.36 4.21 3i2wA1 GLN 198 HB2 -0.01 0.20 0.21 -0.04 2.15 2.51 3i2wA1 GLN 198 HB3 -0.02 0.06 0.14 -0.04 2.02 2.16 3i2wA1 GLN 198 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 3i2wA1 GLN 198 HG3 -0.01 -0.04 -0.14 -0.04 2.39 2.16 3i2wA1 GLN 198 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 3i2wA1 GLN 198 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 3i2wA1 VAL 199 H 0.00 0.27 -0.39 -0.55 8.24 7.57 3i2wA1 VAL 199 HA 0.06 0.02 0.58 -0.75 4.13 4.04 3i2wA1 VAL 199 HB 0.01 0.05 0.05 -0.04 2.12 2.20 3i2wA1 VAL 199 HG13 0.09 -0.00 0.02 -0.04 0.97 1.03 3i2wA1 VAL 199 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 3i2wA1 GLN 200 H 0.02 0.06 -0.89 -0.55 8.47 7.12 3i2wA1 GLN 200 HA 0.03 0.13 0.67 -0.75 4.36 4.43 3i2wA1 GLN 200 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 3i2wA1 GLN 200 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3i2wA1 GLN 200 HG2 0.01 -0.01 0.01 -0.04 2.40 2.36 3i2wA1 GLN 200 HG3 0.01 0.00 -0.19 -0.04 2.39 2.17 3i2wA1 GLN 200 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3i2wA1 GLN 200 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 3i2wA1 LYS 201 H 0.02 0.33 -0.14 -0.55 8.42 8.07 3i2wA1 LYS 201 HA 0.01 0.12 0.49 -0.75 4.32 4.19 3i2wA1 LYS 201 HB2 0.01 0.19 0.15 -0.04 1.87 2.18 3i2wA1 LYS 201 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 3i2wA1 LYS 201 HG2 0.00 0.00 0.02 -0.04 1.46 1.45 3i2wA1 LYS 201 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 3i2wA1 LYS 201 HD2 0.01 0.01 -0.13 -0.04 1.69 1.53 3i2wA1 LYS 201 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 3i2wA1 LYS 201 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3i2wA1 LYS 201 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3i2wA1 CYS 202 H 0.06 0.36 -0.21 -0.55 8.50 8.16 3i2wA1 CYS 202 HA 0.05 0.08 0.70 -0.75 4.58 4.66 3i2wA1 CYS 202 HB2 0.11 0.22 0.20 -0.04 2.97 3.46 3i2wA1 CYS 202 HB3 0.26 -0.01 0.03 -0.04 2.97 3.20 3i2wA1 ARG 203 H 0.18 0.27 -0.03 -0.55 8.46 8.32 3i2wA1 ARG 203 HA -0.27 -0.00 0.37 -0.75 4.34 3.69 3i2wA1 ARG 203 HB2 0.15 0.15 0.17 -0.04 1.90 2.33 3i2wA1 ARG 203 HB3 0.01 0.08 -0.04 -0.04 1.80 1.82 3i2wA1 ARG 203 HG2 -0.46 -0.06 0.08 -0.04 1.67 1.19 3i2wA1 ARG 203 HG3 0.05 0.02 0.05 -0.04 1.67 1.74 3i2wA1 ARG 203 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 3i2wA1 ARG 203 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 3i2wA1 GLU 204 H 0.02 0.08 -0.95 -0.55 8.60 7.20 3i2wA1 GLU 204 HA -0.01 0.08 0.51 -0.75 4.29 4.12 3i2wA1 GLU 204 HB2 0.00 0.12 0.08 -0.04 2.09 2.25 3i2wA1 GLU 204 HB3 0.01 -0.03 0.07 -0.04 1.99 1.99 3i2wA1 GLU 204 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 3i2wA1 GLU 204 HG3 -0.00 -0.02 -0.33 -0.04 2.34 1.94 3i2wA1 LYS 205 H 0.02 0.32 -0.15 -0.55 8.42 8.05 3i2wA1 LYS 205 HA -0.01 0.03 0.34 -0.75 4.32 3.94 3i2wA1 LYS 205 HB2 0.02 0.34 0.32 -0.04 1.87 2.50 3i2wA1 LYS 205 HB3 0.03 -0.09 0.15 -0.04 1.79 1.84 3i2wA1 LYS 205 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 3i2wA1 LYS 205 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 3i2wA1 LYS 205 HD2 0.00 0.08 0.06 -0.04 1.69 1.79 3i2wA1 LYS 205 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 3i2wA1 LYS 205 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.89 3i2wA1 LYS 205 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3i2wA1 TYR 206 H 0.10 0.58 0.07 -0.55 8.29 8.49 3i2wA1 TYR 206 HA -0.09 -0.06 0.36 -0.75 4.56 4.02 3i2wA1 TYR 206 HB2 -0.15 0.09 -0.01 -0.04 3.06 2.95 3i2wA1 TYR 206 HB3 -0.24 0.08 -0.02 -0.04 2.98 2.76 3i2wA1 TYR 206 HD2 -0.26 -0.01 -0.18 -0.04 7.15 6.67 3i2wA1 TYR 206 HE2 -0.15 0.02 -0.00 -0.04 6.85 6.69 3i2wA1 GLU 207 H -0.02 0.38 -0.73 -0.55 8.60 7.69 3i2wA1 GLU 207 HA -0.23 -0.00 0.39 -0.75 4.29 3.69 3i2wA1 GLU 207 HB2 -0.05 0.25 0.13 -0.04 2.09 2.38 3i2wA1 GLU 207 HB3 -0.08 -0.08 0.22 -0.04 1.99 2.01 3i2wA1 GLU 207 HG2 -0.11 -0.10 0.02 -0.04 2.34 2.11 3i2wA1 GLU 207 HG3 -0.04 0.06 0.07 -0.04 2.34 2.38 3i2wA1 GLN 208 H -0.09 0.19 -0.41 -0.55 8.47 7.61 3i2wA1 GLN 208 HA -0.06 0.14 0.96 -0.75 4.36 4.65 3i2wA1 GLN 208 HB2 -0.04 0.22 -0.08 -0.04 2.15 2.21 3i2wA1 GLN 208 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 3i2wA1 GLN 208 HG2 -0.03 -0.06 0.00 -0.04 2.40 2.27 3i2wA1 GLN 208 HG3 -0.03 0.01 0.07 -0.04 2.39 2.40 3i2wA1 GLN 208 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3i2wA1 GLN 208 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3i2wA1 ALA 209 H -0.09 0.34 0.17 -0.55 8.40 8.27 3i2wA1 ALA 209 HA -0.08 0.09 0.65 -0.75 4.34 4.24 3i2wA1 ALA 209 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 3i2wA1 ILE 210 H -0.21 0.49 0.14 -0.55 8.25 8.12 3i2wA1 ILE 210 HA -0.16 0.03 0.52 -0.75 4.18 3.82 3i2wA1 ILE 210 HB -0.26 0.05 0.12 -0.04 1.89 1.76 3i2wA1 ILE 210 HG12 -0.27 -0.06 0.09 -0.04 1.49 1.21 3i2wA1 ILE 210 HG13 -0.55 0.18 0.16 -0.04 1.21 0.97 3i2wA1 ILE 210 HG23 -0.14 0.01 -0.19 -0.04 0.93 0.57 3i2wA1 ILE 210 HD13 -0.45 0.00 -0.00 -0.04 0.88 0.38 3i2wA1 ALA 211 H -0.10 0.18 -0.52 -0.55 8.40 7.41 3i2wA1 ALA 211 HA -0.05 0.02 0.24 -0.75 4.34 3.80 3i2wA1 ALA 211 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 3i2wA1 GLU 212 H -0.07 0.21 -0.91 -0.55 8.60 7.29 3i2wA1 GLU 212 HA -0.01 0.07 0.27 -0.75 4.29 3.87 3i2wA1 GLU 212 HB2 -0.05 0.26 0.23 -0.04 2.09 2.49 3i2wA1 GLU 212 HB3 -0.07 -0.03 0.13 -0.04 1.99 1.98 3i2wA1 GLU 212 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.30 3i2wA1 GLU 212 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 3i2wA1 ILE 213 H -0.08 0.68 0.16 -0.55 8.25 8.46 3i2wA1 ILE 213 HA -0.03 -0.00 0.58 -0.75 4.18 3.97 3i2wA1 ILE 213 HB -0.20 0.07 0.12 -0.04 1.89 1.85 3i2wA1 ILE 213 HG12 -0.19 -0.06 0.01 -0.04 1.49 1.20 3i2wA1 ILE 213 HG13 -0.44 -0.04 0.06 -0.04 1.21 0.75 3i2wA1 ILE 213 HG23 -0.09 0.04 0.08 -0.04 0.93 0.91 3i2wA1 ILE 213 HD13 -0.84 0.03 -0.12 -0.04 0.88 -0.09 3i2wA1 THR 214 H -0.02 0.73 -0.04 -0.55 8.28 8.40 3i2wA1 THR 214 HA 0.06 -0.07 0.23 -0.75 4.39 3.86 3i2wA1 THR 214 HB -0.01 0.13 0.05 -0.04 4.32 4.44 3i2wA1 THR 214 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.16 3i2wA1 LYS 215 H 0.05 0.25 -0.88 -0.55 8.42 7.29 3i2wA1 LYS 215 HA 0.05 0.01 0.49 -0.75 4.32 4.11 3i2wA1 LYS 215 HB2 0.03 0.22 0.22 -0.04 1.87 2.30 3i2wA1 LYS 215 HB3 0.08 -0.02 0.03 -0.04 1.79 1.84 3i2wA1 LYS 215 HG2 0.03 -0.06 0.11 -0.04 1.46 1.51 3i2wA1 LYS 215 HG3 0.02 0.00 0.05 -0.04 1.46 1.48 3i2wA1 LYS 215 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 3i2wA1 LYS 215 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 3i2wA1 LYS 215 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 3i2wA1 LYS 215 HE3 0.03 -0.03 0.03 -0.04 2.99 2.99 3i2wA1 TYR 216 H 0.22 0.73 0.11 -0.55 8.29 8.80 3i2wA1 TYR 216 HA 0.09 0.08 0.68 -0.75 4.56 4.66 3i2wA1 TYR 216 HB2 0.06 0.08 0.17 -0.04 3.06 3.33 3i2wA1 TYR 216 HB3 0.17 0.01 0.19 -0.04 2.98 3.32 3i2wA1 TYR 216 HD2 0.27 0.04 0.02 -0.04 7.15 7.43 3i2wA1 TYR 216 HE2 0.15 0.02 0.04 -0.04 6.85 7.02 3i2wA1 ASN 217 H 0.24 0.46 -0.10 -0.55 8.53 8.58 3i2wA1 ASN 217 HA 0.27 -0.04 0.35 -0.75 4.76 4.58 3i2wA1 ASN 217 HB2 0.07 0.11 0.13 -0.04 2.88 3.15 3i2wA1 ASN 217 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 3i2wA1 ASN 217 HD21 0.13 -0.06 -0.09 -0.04 7.03 6.97 3i2wA1 ASN 217 HD22 0.07 0.04 0.04 -0.04 7.74 7.85 3i2wA1 SER 218 H 0.00 0.23 -0.15 -0.55 8.46 7.99 3i2wA1 SER 218 HA -0.06 -0.01 0.29 -0.75 4.49 3.95 3i2wA1 SER 218 HB2 -0.03 -0.02 0.08 -0.04 3.95 3.94 3i2wA1 SER 218 HB3 -0.02 0.06 0.09 -0.04 3.93 4.02 3i2wA1 VAL 219 H -0.17 0.61 -0.25 -0.55 8.24 7.88 3i2wA1 VAL 219 HA -0.11 0.01 0.39 -0.75 4.13 3.66 3i2wA1 VAL 219 HB -0.95 -0.01 0.10 -0.04 2.12 1.21 3i2wA1 VAL 219 HG13 -0.08 -0.02 0.03 -0.04 0.97 0.86 3i2wA1 VAL 219 HG23 -0.15 0.02 0.13 -0.04 0.95 0.91 3i2wA1 TYR 220 H -0.23 0.41 0.07 -0.55 8.29 8.00 3i2wA1 TYR 220 HA -0.08 0.02 0.52 -0.75 4.56 4.27 3i2wA1 TYR 220 HB2 0.01 -0.07 0.10 -0.04 3.06 3.06 3i2wA1 TYR 220 HB3 -0.20 0.06 0.19 -0.04 2.98 2.99 3i2wA1 TYR 220 HD2 -0.43 0.00 0.01 -0.04 7.15 6.69 3i2wA1 TYR 220 HE2 -0.74 -0.01 -0.05 -0.04 6.85 6.01 3i2wA1 ILE 221 H -0.15 0.43 -0.01 -0.55 8.25 7.96 3i2wA1 ILE 221 HA -0.09 -0.05 0.36 -0.75 4.18 3.65 3i2wA1 ILE 221 HB -0.11 0.14 0.02 -0.04 1.89 1.89 3i2wA1 ILE 221 HG12 -0.73 -0.05 0.01 -0.04 1.49 0.68 3i2wA1 ILE 221 HG13 -0.23 0.17 -0.12 -0.04 1.21 0.99 3i2wA1 ILE 221 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.70 3i2wA1 ILE 221 HD13 -0.29 -0.03 -0.08 -0.04 0.88 0.44 3i2wA1 GLU 222 H -0.05 0.34 -0.54 -0.55 8.60 7.81 3i2wA1 GLU 222 HA 0.02 -0.06 0.23 -0.75 4.29 3.73 3i2wA1 GLU 222 HB2 -0.02 0.04 0.17 -0.04 2.09 2.23 3i2wA1 GLU 222 HB3 -0.02 0.12 0.24 -0.04 1.99 2.29 3i2wA1 GLU 222 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.17 3i2wA1 GLU 222 HG3 0.01 -0.05 0.10 -0.04 2.34 2.35 3i2wA1 ASP 223 H 0.01 0.58 -0.01 -0.55 8.40 8.43 3i2wA1 ASP 223 HA 0.02 0.02 0.36 -0.75 4.63 4.27 3i2wA1 ASP 223 HB2 0.09 0.05 0.23 -0.04 2.71 3.03 3i2wA1 ASP 223 HB3 0.04 -0.11 0.18 -0.04 2.70 2.77 3i2wA1 THR 225 HA 0.11 -0.14 0.33 -0.75 4.39 3.93 3i2wA1 THR 225 HB 0.08 0.25 0.12 -0.04 4.32 4.73 3i2wA1 THR 225 HG23 0.07 -0.05 -0.08 -0.04 1.22 1.13 3i2wA1 SER 226 H 0.04 0.38 -1.14 -0.55 8.46 7.20 3i2wA1 SER 226 HA 0.02 0.01 0.27 -0.75 4.49 4.03 3i2wA1 SER 226 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 3i2wA1 SER 226 HB3 -0.01 0.10 0.22 -0.04 3.93 4.20 3i2wA1 VAL 227 H -0.06 0.61 0.27 -0.55 8.24 8.51 3i2wA1 VAL 227 HA -0.22 0.03 0.49 -0.75 4.13 3.68 3i2wA1 VAL 227 HB -0.53 0.07 0.06 -0.04 2.12 1.68 3i2wA1 VAL 227 HG13 -1.26 -0.03 -0.08 -0.04 0.97 -0.44 3i2wA1 VAL 227 HG23 -0.24 0.06 -0.00 -0.04 0.95 0.73 3i2wA1 PHE 228 H 0.18 0.28 -0.29 -0.55 8.34 7.96 3i2wA1 PHE 228 HA 0.17 0.01 0.32 -0.75 4.62 4.37 3i2wA1 PHE 228 HB2 0.19 0.01 0.06 -0.04 3.15 3.37 3i2wA1 PHE 228 HB3 -0.02 0.17 0.11 -0.04 3.06 3.28 3i2wA1 PHE 228 HD2 -0.05 0.03 -0.07 -0.04 7.28 7.16 3i2wA1 PHE 228 HE2 -0.17 -0.01 -0.02 -0.04 7.38 7.14 3i2wA1 PHE 228 HZ -0.17 -0.00 -0.02 -0.04 7.32 7.09 3i2wA1 GLU 229 H 0.09 0.54 -0.21 -0.55 8.60 8.47 3i2wA1 GLU 229 HA -0.10 -0.02 0.46 -0.75 4.29 3.88 3i2wA1 GLU 229 HB2 0.01 0.19 0.17 -0.04 2.09 2.43 3i2wA1 GLU 229 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.96 3i2wA1 GLU 229 HG2 0.12 0.28 0.11 -0.04 2.34 2.81 3i2wA1 GLU 229 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 3i2wA1 LYS 230 H -0.10 0.36 -0.35 -0.55 8.42 7.78 3i2wA1 LYS 230 HA -0.06 0.02 0.51 -0.75 4.32 4.04 3i2wA1 LYS 230 HB2 -0.14 0.16 0.26 -0.04 1.87 2.12 3i2wA1 LYS 230 HB3 -0.12 -0.05 0.05 -0.04 1.79 1.63 3i2wA1 LYS 230 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.36 3i2wA1 LYS 230 HG3 -0.07 0.02 0.03 -0.04 1.46 1.40 3i2wA1 LYS 230 HD2 -0.12 0.03 0.05 -0.04 1.69 1.60 3i2wA1 LYS 230 HD3 -0.11 -0.05 0.03 -0.04 1.68 1.51 3i2wA1 LYS 230 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.87 3i2wA1 LYS 230 HE3 -0.06 0.06 -0.01 -0.04 2.99 2.93 3i2wA1 CYS 231 H -0.13 0.45 0.03 -0.55 8.50 8.29 3i2wA1 CYS 231 HA 0.01 -0.02 0.63 -0.75 4.58 4.44 3i2wA1 CYS 231 HB2 -0.31 0.21 0.16 -0.04 2.97 2.99 3i2wA1 CYS 231 HB3 -0.06 -0.03 0.05 -0.04 2.97 2.88 3i2wA1 GLN 232 H -0.31 0.49 -0.19 -0.55 8.47 7.91 3i2wA1 GLN 232 HA -0.20 0.05 0.68 -0.75 4.36 4.14 3i2wA1 GLN 232 HB2 -0.19 0.07 0.16 -0.04 2.15 2.15 3i2wA1 GLN 232 HB3 -0.14 -0.05 0.05 -0.04 2.02 1.84 3i2wA1 GLN 232 HG2 -1.10 0.05 -0.01 -0.04 2.40 1.30 3i2wA1 GLN 232 HG3 -0.54 -0.01 -0.04 -0.04 2.39 1.76 3i2wA1 GLN 232 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.95 3i2wA1 GLN 232 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 3i2wA1 THR 233 H -0.06 0.66 0.01 -0.55 8.28 8.34 3i2wA1 THR 233 HA -0.01 -0.00 0.34 -0.75 4.39 3.97 3i2wA1 THR 233 HB 0.00 0.13 0.24 -0.04 4.32 4.65 3i2wA1 THR 233 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.08 3i2wA1 PHE 234 H 0.12 0.50 -0.18 -0.55 8.34 8.23 3i2wA1 PHE 234 HA -0.03 0.06 0.53 -0.75 4.62 4.43 3i2wA1 PHE 234 HB2 -0.07 0.05 0.15 -0.04 3.15 3.23 3i2wA1 PHE 234 HB3 -0.05 0.05 0.20 -0.04 3.06 3.21 3i2wA1 PHE 234 HD2 -0.06 0.00 0.06 -0.04 7.28 7.24 3i2wA1 PHE 234 HE2 -0.19 0.00 0.06 -0.04 7.38 7.21 3i2wA1 PHE 234 HZ -0.93 0.16 0.07 -0.04 7.32 6.57 3i2wA1 GLU 235 H 0.03 0.53 -0.09 -0.55 8.60 8.52 3i2wA1 GLU 235 HA -0.18 -0.04 0.27 -0.75 4.29 3.59 3i2wA1 GLU 235 HB2 -0.04 0.03 0.18 -0.04 2.09 2.22 3i2wA1 GLU 235 HB3 -0.07 0.14 0.23 -0.04 1.99 2.24 3i2wA1 GLU 235 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 3i2wA1 GLU 235 HG3 -0.09 -0.05 -0.28 -0.04 2.34 1.88 3i2wA1 LYS 236 H -0.05 0.61 -0.34 -0.55 8.42 8.09 3i2wA1 LYS 236 HA -0.05 -0.06 0.43 -0.75 4.32 3.90 3i2wA1 LYS 236 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 3i2wA1 LYS 236 HB3 -0.01 0.26 0.11 -0.04 1.79 2.11 3i2wA1 LYS 236 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.21 3i2wA1 LYS 236 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.38 3i2wA1 LYS 236 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 3i2wA1 LYS 236 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 3i2wA1 LYS 236 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3i2wA1 LYS 236 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3i2wA1 THR 237 H -0.05 0.64 -0.24 -0.55 8.28 8.09 3i2wA1 THR 237 HA 0.09 -0.00 0.40 -0.75 4.39 4.13 3i2wA1 THR 237 HB -0.05 0.20 0.29 -0.04 4.32 4.71 3i2wA1 THR 237 HG23 0.36 -0.02 -0.05 -0.04 1.22 1.46 3i2wA1 ARG 238 H -0.05 0.34 -0.04 -0.55 8.46 8.16 3i2wA1 ARG 238 HA -0.34 0.01 0.46 -0.75 4.34 3.71 3i2wA1 ARG 238 HB2 -0.07 0.04 0.14 -0.04 1.90 1.96 3i2wA1 ARG 238 HB3 -0.24 0.13 0.08 -0.04 1.80 1.73 3i2wA1 ARG 238 HG2 -0.89 -0.08 0.00 -0.04 1.67 0.66 3i2wA1 ARG 238 HG3 0.08 0.01 0.02 -0.04 1.67 1.74 3i2wA1 ARG 238 HD2 -0.03 0.01 0.06 -0.04 3.22 3.21 3i2wA1 ARG 238 HD3 -0.12 0.03 0.05 -0.04 3.22 3.14 3i2wA1 LEU 239 H -0.12 0.51 -0.13 -0.55 8.37 8.09 3i2wA1 LEU 239 HA -0.20 0.00 0.45 -0.75 4.35 3.85 3i2wA1 LEU 239 HB2 -0.06 0.10 0.11 -0.04 1.64 1.74 3i2wA1 LEU 239 HB3 -0.08 -0.05 0.06 -0.04 1.64 1.53 3i2wA1 LEU 239 HG -0.11 0.30 0.01 -0.04 1.64 1.80 3i2wA1 LEU 239 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 3i2wA1 LEU 239 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.60 3i2wA1 GLN 240 H -0.01 0.59 -0.15 -0.55 8.47 8.34 3i2wA1 GLN 240 HA 0.00 0.03 0.61 -0.75 4.36 4.25 3i2wA1 GLN 240 HB2 0.06 0.24 0.20 -0.04 2.15 2.61 3i2wA1 GLN 240 HB3 0.06 -0.07 0.08 -0.04 2.02 2.05 3i2wA1 GLN 240 HG2 0.02 -0.07 0.06 -0.04 2.40 2.37 3i2wA1 GLN 240 HG3 0.01 0.09 0.09 -0.04 2.39 2.54 3i2wA1 GLN 240 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 3i2wA1 GLN 240 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 3i2wA1 PHE 241 H 0.03 0.26 -0.35 -0.55 8.34 7.73 3i2wA1 PHE 241 HA -0.15 0.06 0.39 -0.75 4.62 4.16 3i2wA1 PHE 241 HB2 -0.49 0.10 0.10 -0.04 3.15 2.81 3i2wA1 PHE 241 HB3 -0.73 0.05 0.22 -0.04 3.06 2.56 3i2wA1 PHE 241 HD2 -0.49 0.01 -0.02 -0.04 7.28 6.74 3i2wA1 PHE 241 HE2 -0.14 -0.01 0.00 -0.04 7.38 7.19 3i2wA1 PHE 241 HZ -0.01 0.10 -0.17 -0.04 7.32 7.20 3i2wA1 PHE 242 H 0.18 0.71 0.07 -0.55 8.34 8.74 3i2wA1 PHE 242 HA -0.40 -0.02 0.52 -0.75 4.62 3.97 3i2wA1 PHE 242 HB2 -0.15 0.11 0.18 -0.04 3.15 3.24 3i2wA1 PHE 242 HB3 -0.17 -0.04 0.04 -0.04 3.06 2.84 3i2wA1 PHE 242 HD2 -0.16 -0.05 0.01 -0.04 7.28 7.05 3i2wA1 PHE 242 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.19 3i2wA1 PHE 242 HZ 0.01 -0.02 -0.15 -0.04 7.32 7.12 3i2wA1 LYS 243 H -0.05 0.44 -0.36 -0.55 8.42 7.89 3i2wA1 LYS 243 HA -0.20 -0.02 0.37 -0.75 4.32 3.72 3i2wA1 LYS 243 HB2 -0.05 0.20 0.20 -0.04 1.87 2.18 3i2wA1 LYS 243 HB3 -0.02 0.08 0.09 -0.04 1.79 1.89 3i2wA1 LYS 243 HG2 -0.27 -0.06 0.06 -0.04 1.46 1.15 3i2wA1 LYS 243 HG3 -0.12 -0.01 0.06 -0.04 1.46 1.35 3i2wA1 LYS 243 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3i2wA1 LYS 243 HD3 0.11 0.01 -0.01 -0.04 1.68 1.75 3i2wA1 LYS 243 HE2 0.14 -0.02 -0.01 -0.04 2.99 3.07 3i2wA1 LYS 243 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.86 3i2wA1 GLU 244 H -0.13 0.45 -0.18 -0.55 8.60 8.19 3i2wA1 GLU 244 HA 0.10 -0.01 0.35 -0.75 4.29 3.97 3i2wA1 GLU 244 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 3i2wA1 GLU 244 HB3 -0.24 0.16 0.26 -0.04 1.99 2.14 3i2wA1 GLU 244 HG2 -0.18 0.00 -0.23 -0.04 2.34 1.90 3i2wA1 GLU 244 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.25 3i2wA1 ILE 245 H -0.50 0.54 -0.10 -0.55 8.25 7.64 3i2wA1 ILE 245 HA -0.27 0.01 0.41 -0.75 4.18 3.58 3i2wA1 ILE 245 HB -0.59 0.07 0.18 -0.04 1.89 1.50 3i2wA1 ILE 245 HG12 -1.43 0.15 0.05 -0.04 1.49 0.22 3i2wA1 ILE 245 HG13 -0.89 -0.04 -0.01 -0.04 1.21 0.22 3i2wA1 ILE 245 HG23 -0.32 -0.02 -0.09 -0.04 0.93 0.46 3i2wA1 ILE 245 HD13 -0.28 -0.00 -0.01 -0.04 0.88 0.55 3i2wA1 LEU 246 H -0.26 0.78 0.01 -0.55 8.37 8.36 3i2wA1 LEU 246 HA -0.15 -0.03 0.57 -0.75 4.35 3.99 3i2wA1 LEU 246 HB2 -0.30 0.13 0.17 -0.04 1.64 1.60 3i2wA1 LEU 246 HB3 -0.22 -0.07 0.06 -0.04 1.64 1.37 3i2wA1 LEU 246 HG -0.20 0.27 0.10 -0.04 1.64 1.78 3i2wA1 LEU 246 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 3i2wA1 LEU 246 HD23 -0.15 -0.03 0.01 -0.04 0.89 0.67 3i2wA1 PHE 247 H -0.15 0.62 -0.16 -0.55 8.34 8.09 3i2wA1 PHE 247 HA -0.09 -0.02 0.54 -0.75 4.62 4.30 3i2wA1 PHE 247 HB2 -0.10 0.23 0.20 -0.04 3.15 3.44 3i2wA1 PHE 247 HB3 -0.07 -0.06 0.03 -0.04 3.06 2.92 3i2wA1 PHE 247 HD2 -0.17 -0.01 0.00 -0.04 7.28 7.07 3i2wA1 PHE 247 HE2 -0.14 -0.02 -0.02 -0.04 7.38 7.16 3i2wA1 PHE 247 HZ -0.08 -0.02 -0.01 -0.04 7.32 7.17 3i2wA1 ASN 248 H -0.01 0.42 -0.31 -0.55 8.53 8.10 3i2wA1 ASN 248 HA 0.05 0.04 0.41 -0.75 4.76 4.50 3i2wA1 ASN 248 HB2 -0.06 0.11 0.20 -0.04 2.88 3.09 3i2wA1 ASN 248 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 3i2wA1 ASN 248 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 3i2wA1 ASN 248 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 3i2wA1 VAL 249 H -0.03 0.49 -0.03 -0.55 8.24 8.12 3i2wA1 VAL 249 HA -0.02 0.01 0.36 -0.75 4.13 3.72 3i2wA1 VAL 249 HB -0.04 0.14 0.24 -0.04 2.12 2.42 3i2wA1 VAL 249 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.78 3i2wA1 VAL 249 HG23 -0.09 0.04 0.06 -0.04 0.95 0.92 3i2wA1 HIS 250 H 0.13 0.55 -0.28 -0.55 8.41 8.26 3i2wA1 HIS 250 HA -0.01 -0.03 0.31 -0.75 4.63 4.15 3i2wA1 HIS 250 HB2 0.01 -0.01 0.11 -0.04 3.26 3.33 3i2wA1 HIS 250 HB3 0.10 0.20 0.24 -0.04 3.20 3.69 3i2wA1 HIS 250 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 3i2wA1 HIS 250 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.65 3i2wA1 SER 251 H 0.19 0.62 -0.05 -0.55 8.46 8.68 3i2wA1 SER 251 HA 0.07 -0.05 0.32 -0.75 4.49 4.08 3i2wA1 SER 251 HB2 0.04 0.09 -0.00 -0.04 3.95 4.03 3i2wA1 SER 251 HB3 0.04 -0.06 0.11 -0.04 3.93 3.98 3i2wA1 CYS 252 H -0.00 0.39 -0.86 -0.55 8.50 7.48 3i2wA1 CYS 252 HA -0.02 0.04 0.43 -0.75 4.58 4.27 3i2wA1 CYS 252 HB2 -0.02 0.25 0.22 -0.04 2.97 3.38 3i2wA1 CYS 252 HB3 -0.02 -0.10 -0.05 -0.04 2.97 2.75 3i2wA1 LEU 253 H -0.08 0.54 -0.04 -0.55 8.37 8.24 3i2wA1 LEU 253 HA -0.06 0.09 0.51 -0.75 4.35 4.14 3i2wA1 LEU 253 HB2 -0.08 0.15 0.13 -0.04 1.64 1.80 3i2wA1 LEU 253 HB3 -0.08 -0.11 0.07 -0.04 1.64 1.48 3i2wA1 LEU 253 HG -0.03 -0.04 0.02 -0.04 1.64 1.54 3i2wA1 LEU 253 HD13 -0.03 0.06 -0.14 -0.04 0.93 0.78 3i2wA1 LEU 253 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 3i2wA1 ASP 254 H -0.12 0.30 -0.38 -0.55 8.40 7.65 3i2wA1 ASP 254 HA -0.17 0.00 0.16 -0.75 4.63 3.86 3i2wA1 ASP 254 HB2 -0.42 0.13 -0.00 -0.04 2.71 2.38 3i2wA1 ASP 254 HB3 -0.12 0.07 0.13 -0.04 2.70 2.75 3i2wA1 LEU 255 H -0.07 0.27 0.33 -0.55 8.37 8.34 3i2wA1 LEU 255 HA -0.05 0.10 0.29 -0.75 4.35 3.93 3i2wA1 LEU 255 HB2 -0.03 -0.03 0.17 -0.04 1.64 1.70 3i2wA1 LEU 255 HB3 -0.02 -0.00 0.08 -0.04 1.64 1.66 3i2wA1 LEU 255 HG -0.05 0.19 0.17 -0.04 1.64 1.91 3i2wA1 LEU 255 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3i2wA1 LEU 255 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 3i2wA1 THR 256 H -0.04 0.08 -0.23 -0.55 8.28 7.55 3i2wA1 THR 256 HA -0.01 0.04 0.15 -0.75 4.39 3.82 3i2wA1 THR 256 HB -0.00 0.02 0.10 -0.04 4.32 4.40 3i2wA1 THR 256 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 3i2wA1 LYS 257 H -0.03 0.39 -0.71 -0.55 8.42 7.51 3i2wA1 LYS 257 HA -0.01 0.16 0.85 -0.75 4.32 4.57 3i2wA1 LYS 257 HB2 -0.02 0.10 0.03 -0.04 1.87 1.93 3i2wA1 LYS 257 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.84 3i2wA1 LYS 257 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3i2wA1 LYS 257 HG3 0.00 0.01 -0.28 -0.04 1.46 1.15 3i2wA1 LYS 257 HD2 0.03 0.01 -0.04 -0.04 1.69 1.66 3i2wA1 LYS 257 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 3i2wA1 LYS 257 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3i2wA1 LYS 257 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3i2wA1 VAL 258 H -0.02 0.48 0.02 -0.55 8.24 8.17 3i2wA1 VAL 258 HA -0.02 0.05 0.71 -0.75 4.13 4.12 3i2wA1 VAL 258 HB -0.01 0.03 0.22 -0.04 2.12 2.33 3i2wA1 VAL 258 HG13 -0.02 -0.05 -0.11 -0.04 0.97 0.76 3i2wA1 VAL 258 HG23 -0.05 0.03 0.03 -0.04 0.95 0.92 3i2wA1 GLN 259 H -0.00 0.24 0.19 -0.55 8.47 8.34 3i2wA1 GLN 259 HA 0.01 0.10 0.30 -0.75 4.36 4.01 3i2wA1 GLN 259 HB2 0.00 -0.07 0.17 -0.04 2.15 2.21 3i2wA1 GLN 259 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 3i2wA1 GLN 259 HG2 -0.00 0.16 0.19 -0.04 2.40 2.71 3i2wA1 GLN 259 HG3 -0.00 -0.00 0.10 -0.04 2.39 2.44 3i2wA1 GLN 259 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 3i2wA1 GLN 259 HE22 -0.00 0.02 0.05 -0.04 7.69 7.72 3i2wA1 SER 260 H -0.00 0.12 -0.08 -0.55 8.46 7.96 3i2wA1 SER 260 HA 0.01 0.04 0.21 -0.75 4.49 3.98 3i2wA1 SER 260 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 3i2wA1 SER 260 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 3i2wA1 LEU 261 H 0.03 0.58 -0.49 -0.55 8.37 7.94 3i2wA1 LEU 261 HA 0.05 0.02 0.05 -0.75 4.35 3.72 3i2wA1 LEU 261 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.58 3i2wA1 LEU 261 HB3 0.05 0.22 0.11 -0.04 1.64 1.98 3i2wA1 LEU 261 HG 0.16 -0.05 -0.10 -0.04 1.64 1.61 3i2wA1 LEU 261 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.97 3i2wA1 LEU 261 HD23 0.04 0.01 0.00 -0.04 0.89 0.89 3i2wA1 PRO 262 HA 0.10 0.07 0.52 -0.51 4.44 4.61 3i2wA1 PRO 262 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 3i2wA1 PRO 262 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 3i2wA1 PRO 262 HG2 0.02 0.09 0.11 -0.04 2.03 2.21 3i2wA1 PRO 262 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 3i2wA1 PRO 262 HD2 0.03 0.40 0.23 -0.04 3.68 4.30 3i2wA1 PRO 262 HD3 0.04 0.23 0.23 -0.04 3.65 4.11 3i2wA1 GLN 263 H 0.04 0.23 -0.64 -0.55 8.47 7.55 3i2wA1 GLN 263 HA 0.04 0.06 0.29 -0.75 4.36 3.99 3i2wA1 GLN 263 HB2 0.02 0.01 -0.02 -0.04 2.15 2.12 3i2wA1 GLN 263 HB3 0.02 0.17 -0.03 -0.04 2.02 2.14 3i2wA1 GLN 263 HG2 0.00 0.04 -0.58 -0.04 2.40 1.82 3i2wA1 GLN 263 HG3 0.02 -0.07 -0.02 -0.04 2.39 2.29 3i2wA1 GLN 263 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 3i2wA1 GLN 263 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.59 3i2wA1 ILE 264 H -0.01 0.47 0.10 -0.55 8.25 8.26 3i2wA1 ILE 264 HA -0.10 0.03 0.59 -0.75 4.18 3.96 3i2wA1 ILE 264 HB -0.19 0.18 0.18 -0.04 1.89 2.02 3i2wA1 ILE 264 HG12 -0.11 -0.04 0.08 -0.04 1.49 1.37 3i2wA1 ILE 264 HG13 -0.06 0.20 0.13 -0.04 1.21 1.45 3i2wA1 ILE 264 HG23 -0.62 -0.01 -0.13 -0.04 0.93 0.13 3i2wA1 ILE 264 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 3i2wA1 TYR 265 H 0.10 0.38 -0.36 -0.55 8.29 7.86 3i2wA1 TYR 265 HA 0.16 0.08 0.57 -0.75 4.56 4.62 3i2wA1 TYR 265 HB2 0.03 0.12 0.09 -0.04 3.06 3.26 3i2wA1 TYR 265 HB3 0.04 -0.03 0.10 -0.04 2.98 3.05 3i2wA1 TYR 265 HD2 0.16 0.11 0.03 -0.04 7.15 7.41 3i2wA1 TYR 265 HE2 0.10 -0.00 -0.02 -0.04 6.85 6.88 3i2wA1 GLU 266 H 0.05 0.28 -0.15 -0.55 8.60 8.24 3i2wA1 GLU 266 HA -0.11 0.20 1.27 -0.75 4.29 4.91 3i2wA1 GLU 266 HB2 -0.11 -0.01 -0.07 -0.04 2.09 1.86 3i2wA1 GLU 266 HB3 -0.11 0.00 0.11 -0.04 1.99 1.96 3i2wA1 GLU 266 HG2 0.03 0.21 0.12 -0.04 2.34 2.66 3i2wA1 GLU 266 HG3 0.03 0.04 0.17 -0.04 2.34 2.53 3i2wA1 GLU 267 H 0.01 0.64 0.04 -0.55 8.60 8.75 3i2wA1 GLU 267 HA 0.08 0.01 0.45 -0.75 4.29 4.07 3i2wA1 GLU 267 HB2 0.03 0.02 0.16 -0.04 2.09 2.26 3i2wA1 GLU 267 HB3 0.00 0.15 0.20 -0.04 1.99 2.30 3i2wA1 GLU 267 HG2 0.05 -0.03 -0.05 -0.04 2.34 2.27 3i2wA1 GLU 267 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 3i2wA1 PHE 268 H 0.12 0.30 -0.47 -0.55 8.34 7.73 3i2wA1 PHE 268 HA -0.01 0.02 0.30 -0.75 4.62 4.17 3i2wA1 PHE 268 HB2 -0.10 0.12 0.10 -0.04 3.15 3.22 3i2wA1 PHE 268 HB3 0.01 0.06 0.13 -0.04 3.06 3.22 3i2wA1 PHE 268 HD2 0.11 -0.01 0.00 -0.04 7.28 7.34 3i2wA1 PHE 268 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 3i2wA1 PHE 268 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.30 3i2wA1 SER 269 H -0.04 0.40 -0.13 -0.55 8.46 8.14 3i2wA1 SER 269 HA -0.25 -0.02 0.23 -0.75 4.49 3.69 3i2wA1 SER 269 HB2 -0.14 -0.05 0.09 -0.04 3.95 3.80 3i2wA1 SER 269 HB3 -0.15 0.03 0.16 -0.04 3.93 3.93 3i2wA1 HIS 270 H -0.18 0.65 -0.28 -0.55 8.41 8.05 3i2wA1 HIS 270 HA 0.01 -0.00 0.45 -0.75 4.63 4.32 3i2wA1 HIS 270 HB2 0.03 0.06 0.09 -0.04 3.26 3.40 3i2wA1 HIS 270 HB3 0.02 -0.04 0.01 -0.04 3.20 3.14 3i2wA1 HIS 270 HD2 0.02 -0.03 -0.11 -0.04 6.97 6.81 3i2wA1 HIS 270 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 3i2wA1 THR 271 H 0.12 0.47 -0.11 -0.55 8.28 8.21 3i2wA1 THR 271 HA 0.09 -0.02 0.37 -0.75 4.39 4.07 3i2wA1 THR 271 HB 0.20 0.10 0.24 -0.04 4.32 4.82 3i2wA1 THR 271 HG23 0.11 -0.04 -0.14 -0.04 1.22 1.11 3i2wA1 ILE 272 H 0.02 0.49 -0.00 -0.55 8.25 8.20 3i2wA1 ILE 272 HA 0.02 -0.06 0.57 -0.75 4.18 3.96 3i2wA1 ILE 272 HB -0.13 0.13 0.16 -0.04 1.89 2.01 3i2wA1 ILE 272 HG12 -0.05 -0.03 0.06 -0.04 1.49 1.43 3i2wA1 ILE 272 HG13 -0.18 0.09 0.07 -0.04 1.21 1.15 3i2wA1 ILE 272 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.71 3i2wA1 ILE 272 HD13 -0.44 -0.02 -0.02 -0.04 0.88 0.35 3i2wA1 ASN 273 H 0.01 0.63 -0.17 -0.55 8.53 8.46 3i2wA1 ASN 273 HA 0.01 -0.04 0.37 -0.75 4.76 4.34 3i2wA1 ASN 273 HB2 0.06 0.15 0.18 -0.04 2.88 3.24 3i2wA1 ASN 273 HB3 0.09 0.04 0.06 -0.04 2.79 2.94 3i2wA1 ASN 273 HD21 0.04 -0.06 0.03 -0.04 7.03 7.00 3i2wA1 ASN 273 HD22 0.12 -0.00 0.01 -0.04 7.74 7.83 3i2wA1 ASN 274 H 0.04 0.46 -0.54 -0.55 8.53 7.95 3i2wA1 ASN 274 HA 0.02 0.09 0.76 -0.75 4.76 4.89 3i2wA1 ASN 274 HB2 0.04 0.23 0.10 -0.04 2.88 3.21 3i2wA1 ASN 274 HB3 0.02 -0.16 0.08 -0.04 2.79 2.68 3i2wA1 ASN 274 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.90 3i2wA1 ASN 274 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 3i2wA1 ALA 275 H 0.02 0.64 -0.16 -0.55 8.40 8.34 3i2wA1 ALA 275 HA 0.01 -0.15 0.27 -0.75 4.34 3.71 3i2wA1 ALA 275 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 3i2wA1 ASP 276 H -0.00 0.05 0.18 -0.55 8.40 8.08 3i2wA1 ASP 276 HA 0.02 0.23 0.88 -0.75 4.63 5.00 3i2wA1 ASP 276 HB2 0.02 0.30 -0.01 -0.04 2.71 2.98 3i2wA1 ASP 276 HB3 0.02 -0.16 0.27 -0.04 2.70 2.79 3i2wA1 GLN 277 H 0.02 0.31 0.12 -0.55 8.47 8.37 3i2wA1 GLN 277 HA 0.01 0.07 0.36 -0.75 4.36 4.04 3i2wA1 GLN 277 HB2 0.02 0.04 0.09 -0.04 2.15 2.26 3i2wA1 GLN 277 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 3i2wA1 GLN 277 HG2 0.01 0.08 0.03 -0.04 2.40 2.48 3i2wA1 GLN 277 HG3 0.02 -0.01 0.13 -0.04 2.39 2.48 3i2wA1 GLN 277 HE21 0.03 0.04 -0.00 -0.04 6.97 7.00 3i2wA1 GLN 277 HE22 0.02 0.04 0.04 -0.04 7.69 7.75 3i2wA1 GLN 278 H 0.04 0.11 -0.09 -0.55 8.47 7.98 3i2wA1 GLN 278 HA 0.07 0.13 0.42 -0.75 4.36 4.22 3i2wA1 GLN 278 HB2 0.04 0.02 0.13 -0.04 2.15 2.29 3i2wA1 GLN 278 HB3 0.05 0.02 0.03 -0.04 2.02 2.07 3i2wA1 GLN 278 HG2 0.06 0.03 -0.07 -0.04 2.40 2.38 3i2wA1 GLN 278 HG3 0.06 0.00 0.09 -0.04 2.39 2.50 3i2wA1 GLN 278 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 3i2wA1 GLN 278 HE22 0.04 0.01 -0.01 -0.04 7.69 7.70 3i2wA1 LYS 279 H 0.06 0.16 -0.23 -0.55 8.42 7.85 3i2wA1 LYS 279 HA 0.13 0.14 0.56 -0.75 4.32 4.39 3i2wA1 LYS 279 HB2 0.07 0.02 0.09 -0.04 1.87 2.01 3i2wA1 LYS 279 HB3 0.11 0.05 0.10 -0.04 1.79 2.00 3i2wA1 LYS 279 HG2 0.06 0.02 -0.00 -0.04 1.46 1.50 3i2wA1 LYS 279 HG3 0.05 -0.06 0.07 -0.04 1.46 1.48 3i2wA1 LYS 279 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 3i2wA1 LYS 279 HD3 0.04 0.05 0.05 -0.04 1.68 1.77 3i2wA1 LYS 279 HE2 0.06 -0.04 0.02 -0.04 2.99 2.98 3i2wA1 LYS 279 HE3 0.08 -0.01 0.04 -0.04 2.99 3.06 3i2wA1 ASP 280 H 0.08 0.38 -0.05 -0.55 8.40 8.26 3i2wA1 ASP 280 HA 0.25 0.06 0.55 -0.75 4.63 4.75 3i2wA1 ASP 280 HB2 -0.00 0.06 0.20 -0.04 2.71 2.93 3i2wA1 ASP 280 HB3 -0.15 0.07 0.08 -0.04 2.70 2.66 3i2wA1 LEU 281 H 0.16 0.62 -0.07 -0.55 8.37 8.54 3i2wA1 LEU 281 HA 0.32 0.05 0.59 -0.75 4.35 4.56 3i2wA1 LEU 281 HB2 0.12 0.10 0.17 -0.04 1.64 1.99 3i2wA1 LEU 281 HB3 0.14 -0.02 0.02 -0.04 1.64 1.73 3i2wA1 LEU 281 HG 0.08 0.08 0.11 -0.04 1.64 1.87 3i2wA1 LEU 281 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 3i2wA1 LEU 281 HD23 0.06 -0.01 0.01 -0.04 0.89 0.92 3i2wA1 LYS 282 H 0.20 0.39 -0.18 -0.55 8.42 8.28 3i2wA1 LYS 282 HA 0.15 0.04 0.50 -0.75 4.32 4.25 3i2wA1 LYS 282 HB2 0.11 -0.01 0.13 -0.04 1.87 2.06 3i2wA1 LYS 282 HB3 0.15 0.03 0.26 -0.04 1.79 2.20 3i2wA1 LYS 282 HG2 0.14 0.02 -0.11 -0.04 1.46 1.48 3i2wA1 LYS 282 HG3 0.09 -0.03 -0.04 -0.04 1.46 1.45 3i2wA1 LYS 282 HD2 0.08 -0.03 0.01 -0.04 1.69 1.72 3i2wA1 LYS 282 HD3 0.07 0.01 -0.01 -0.04 1.68 1.71 3i2wA1 LYS 282 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 3i2wA1 LYS 282 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 3i2wA1 TRP 283 H 0.44 0.64 -0.11 -0.55 7.97 8.39 3i2wA1 TRP 283 HA 0.09 0.03 0.37 -0.75 4.62 4.36 3i2wA1 TRP 283 HB2 0.16 0.01 0.18 -0.04 3.23 3.55 3i2wA1 TRP 283 HB3 0.34 0.14 0.20 -0.04 3.23 3.86 3i2wA1 TRP 283 HD1 0.07 -0.01 0.04 -0.04 7.22 7.28 3i2wA1 TRP 283 HE1 0.02 0.02 0.01 -0.04 10.20 10.20 3i2wA1 TRP 283 HE3 0.30 0.07 -0.13 -0.04 7.59 7.79 3i2wA1 TRP 283 HZ2 -0.02 0.03 -0.00 -0.04 7.44 7.40 3i2wA1 TRP 283 HZ3 -0.46 0.03 -0.03 -0.04 7.13 6.62 3i2wA1 TRP 283 HH2 -0.04 0.06 -0.02 -0.04 7.19 7.15 3i2wA1 TRP 284 H 0.65 0.35 -0.32 -0.55 7.97 8.11 3i2wA1 TRP 284 HA -0.16 0.05 0.37 -0.75 4.62 4.12 3i2wA1 TRP 284 HB2 0.35 0.06 0.15 -0.04 3.23 3.74 3i2wA1 TRP 284 HB3 0.15 0.09 0.13 -0.04 3.23 3.55 3i2wA1 TRP 284 HD1 0.04 -0.03 -0.26 -0.04 7.22 6.93 3i2wA1 TRP 284 HE1 0.01 0.04 -0.08 -0.04 10.20 10.13 3i2wA1 TRP 284 HE3 -0.22 -0.02 0.01 -0.04 7.59 7.32 3i2wA1 TRP 284 HZ2 -0.15 0.02 -0.00 -0.04 7.44 7.27 3i2wA1 TRP 284 HZ3 -0.37 0.05 0.01 -0.04 7.13 6.77 3i2wA1 TRP 284 HH2 -0.30 0.02 0.01 -0.04 7.19 6.88 3i2wA1 SER 285 H 0.23 0.55 -0.09 -0.55 8.46 8.60 3i2wA1 SER 285 HA 0.09 -0.06 0.43 -0.75 4.49 4.19 3i2wA1 SER 285 HB2 0.15 0.03 0.16 -0.04 3.95 4.24 3i2wA1 SER 285 HB3 0.07 0.17 0.16 -0.04 3.93 4.29 3i2wA1 ASN 286 H -0.14 0.46 -0.33 -0.55 8.53 7.97 3i2wA1 ASN 286 HA -0.16 0.07 0.51 -0.75 4.76 4.42 3i2wA1 ASN 286 HB2 -0.31 0.11 0.11 -0.04 2.88 2.75 3i2wA1 ASN 286 HB3 -0.21 -0.01 0.01 -0.04 2.79 2.54 3i2wA1 ASN 286 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.88 3i2wA1 ASN 286 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.61 3i2wA1 ASN 287 H -0.72 0.21 -0.08 -0.55 8.53 7.40 3i2wA1 ASN 287 HA -0.63 0.20 0.81 -0.75 4.76 4.39 3i2wA1 ASN 287 HB2 -1.71 -0.01 0.11 -0.04 2.88 1.24 3i2wA1 ASN 287 HB3 -1.23 -0.03 0.07 -0.04 2.79 1.56 3i2wA1 ASN 287 HD21 -0.20 -0.06 -0.01 -0.04 7.03 6.73 3i2wA1 ASN 287 HD22 -0.41 0.01 0.03 -0.04 7.74 7.33 3i2wA1 HIS 288 H -0.66 0.42 0.08 -0.55 8.41 7.71 3i2wA1 HIS 288 HA -0.49 0.23 1.03 -0.75 4.63 4.65 3i2wA1 HIS 288 HB2 -2.35 0.01 0.08 -0.04 3.26 0.96 3i2wA1 HIS 288 HB3 -0.88 -0.06 0.11 -0.04 3.20 2.32 3i2wA1 HIS 288 HD2 -1.50 -0.06 -0.06 -0.04 6.97 5.30 3i2wA1 HIS 288 HE1 -0.25 -0.03 -0.01 -0.04 7.75 7.43 3i2wA1 GLY 289 H -0.26 0.21 -0.02 -0.55 8.43 7.80 3i2wA1 GLY 289 HA2 -0.00 0.23 1.00 -0.51 4.01 4.72 3i2wA1 GLY 289 HA3 0.06 -0.18 0.32 -0.51 4.01 3.70 3i2wA1 ILE 290 H 0.06 0.02 0.18 -0.55 8.25 7.96 3i2wA1 ILE 290 HA 0.03 0.11 0.06 -0.75 4.18 3.62 3i2wA1 ILE 290 HB 0.06 0.02 0.09 -0.04 1.89 2.02 3i2wA1 ILE 290 HG12 0.07 -0.06 0.11 -0.04 1.49 1.56 3i2wA1 ILE 290 HG13 0.04 0.05 -0.06 -0.04 1.21 1.20 3i2wA1 ILE 290 HG23 0.06 -0.01 0.09 -0.04 0.93 1.03 3i2wA1 ILE 290 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 3i2wA1 ASN 291 H -0.01 0.10 -0.27 -0.55 8.53 7.80 3i2wA1 ASN 291 HA 0.01 0.09 0.53 -0.75 4.76 4.63 3i2wA1 ASN 291 HB2 -0.04 0.05 -0.10 -0.04 2.88 2.75 3i2wA1 ASN 291 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.80 3i2wA1 ASN 291 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.93 3i2wA1 ASN 291 HD22 0.00 0.04 -0.13 -0.04 7.74 7.62 3i2wA1 ALA 293 HA 0.01 -0.03 -0.05 -0.75 4.34 3.52 3i2wA1 ALA 293 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 3i2wA1 ASN 295 HA -0.09 -0.12 0.28 -0.75 4.76 4.08 3i2wA1 ASN 295 HB2 -0.17 -0.03 0.13 -0.04 2.88 2.77 3i2wA1 ASN 295 HB3 -0.08 0.04 -0.06 -0.04 2.79 2.65 3i2wA1 ASN 295 HD21 -0.07 -0.02 -0.01 -0.04 7.03 6.90 3i2wA1 ASN 295 HD22 -0.09 -0.01 0.01 -0.04 7.74 7.61 3i2wA1 TRP 296 H 0.25 0.01 0.09 -0.55 7.97 7.77 3i2wA1 TRP 296 HA -0.00 0.24 0.95 -0.75 4.62 5.05 3i2wA1 TRP 296 HB2 0.00 -0.05 0.08 -0.04 3.23 3.22 3i2wA1 TRP 296 HB3 0.00 0.01 0.16 -0.04 3.23 3.36 3i2wA1 TRP 296 HD1 -0.01 -0.05 0.04 -0.04 7.22 7.16 3i2wA1 TRP 296 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.10 3i2wA1 TRP 296 HE3 -0.00 -0.00 0.04 -0.04 7.59 7.58 3i2wA1 TRP 296 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 3i2wA1 TRP 296 HZ3 -0.00 -0.04 -0.01 -0.04 7.13 7.03 3i2wA1 TRP 296 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 3i2wA1 PRO 297 HA 0.05 0.07 0.33 -0.51 4.44 4.39 3i2wA1 PRO 297 HB2 0.09 -0.03 0.01 -0.04 2.28 2.31 3i2wA1 PRO 297 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 3i2wA1 PRO 297 HG2 0.12 -0.00 0.08 -0.04 2.03 2.19 3i2wA1 PRO 297 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 3i2wA1 PRO 297 HD2 0.27 0.05 0.20 -0.04 3.68 4.15 3i2wA1 PRO 297 HD3 0.34 0.15 0.25 -0.04 3.65 4.35 3i2wA1 SER 298 H 0.05 0.27 0.23 -0.55 8.46 8.46 3i2wA1 SER 298 HA 0.11 0.08 0.68 -0.75 4.49 4.60 3i2wA1 SER 298 HB2 0.08 0.02 -0.10 -0.04 3.95 3.92 3i2wA1 SER 298 HB3 0.08 0.06 -0.09 -0.04 3.93 3.94 3i2wA1 PHE 299 H 0.23 0.12 0.11 -0.55 8.34 8.24 3i2wA1 PHE 299 HA 0.02 0.06 0.56 -0.75 4.62 4.51 3i2wA1 PHE 299 HB2 0.02 0.01 0.12 -0.04 3.15 3.25 3i2wA1 PHE 299 HB3 0.02 -0.02 0.16 -0.04 3.06 3.18 3i2wA1 PHE 299 HD2 0.02 -0.03 -0.16 -0.04 7.28 7.06 3i2wA1 PHE 299 HE2 0.02 -0.05 -0.10 -0.04 7.38 7.22 3i2wA1 PHE 299 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 3i2wA1 VAL 300 H -0.28 0.19 0.24 -0.55 8.24 7.85 3i2wA1 VAL 300 HA 0.00 0.14 1.06 -0.75 4.13 4.58 3i2wA1 VAL 300 HB -0.04 0.03 0.04 -0.04 2.12 2.11 3i2wA1 VAL 300 HG13 -0.11 0.01 0.11 -0.04 0.97 0.94 3i2wA1 VAL 300 HG23 -0.04 0.04 -0.05 -0.04 0.95 0.87 3i2wA1 GLU 301 H 0.06 0.11 0.06 -0.55 8.60 8.29 3i2wA1 GLU 301 HA 0.09 0.08 0.40 -0.75 4.29 4.10 3i2wA1 GLU 301 HB2 0.18 0.02 0.10 -0.04 2.09 2.35 3i2wA1 GLU 301 HB3 0.08 0.06 0.01 -0.04 1.99 2.10 3i2wA1 GLU 301 HG2 0.14 0.02 0.06 -0.04 2.34 2.53 3i2wA1 GLU 301 HG3 0.13 0.06 0.14 -0.04 2.34 2.63 3i2wA1 TYR 302 H 0.18 0.13 0.15 -0.55 8.29 8.20 3i2wA1 TYR 302 HA -0.02 0.20 0.80 -0.75 4.56 4.78 3i2wA1 TYR 302 HB2 -0.00 0.04 0.03 -0.04 3.06 3.09 3i2wA1 TYR 302 HB3 0.02 -0.01 0.12 -0.04 2.98 3.07 3i2wA1 TYR 302 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.11 3i2wA1 TYR 302 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 3i2wA1 THR 303 H -0.57 0.19 0.06 -0.55 8.28 7.41 3i2wA1 THR 303 HA -0.24 0.09 0.26 -0.75 4.39 3.74 3i2wA1 THR 303 HB -0.73 -0.01 0.08 -0.04 4.32 3.62 3i2wA1 THR 303 HG23 -0.23 0.01 0.01 -0.04 1.22 0.97