============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 10 1.040 92.633 -2.296 70.392 -99.200 -91.000 TRP6 10 1.020 90.630 -1.125 70.862 -99.200 -91.000 TYR 14 0.840 100.315 -4.211 69.421 -99.200 -91.000 TRP 16 1.040 94.486 0.982 68.866 -99.200 -91.000 TRP6 16 1.020 93.322 0.780 66.823 -99.200 -91.000 HIS 22 0.900 80.023 7.582 68.271 -99.200 -91.000 TYR 29 0.840 68.175 5.617 71.057 -99.200 -91.000 TYR 31 0.840 72.678 6.790 72.291 -99.200 -91.000 PHE 34 1.000 84.142 0.753 70.663 -99.200 -91.000 TYR 38 0.840 99.404 3.992 70.698 -99.200 -91.000 TRP 40 1.040 91.144 9.259 70.684 -99.200 -91.000 TRP6 40 1.020 89.290 9.546 69.239 -99.200 -91.000 TRP 43 1.040 92.593 15.550 60.424 -99.200 -91.000 TRP6 43 1.020 91.551 13.469 59.985 -99.200 -91.000 TYR 48 0.840 100.033 3.621 65.527 -99.200 -91.000 HIS 54 0.900 82.019 -10.056 63.643 -99.200 -91.000 HIS 70 0.900 78.977 -15.736 63.272 -99.200 -91.000 TRP 74 1.040 74.858 -11.329 66.706 -99.200 -91.000 TRP6 74 1.020 74.043 -9.250 67.479 -99.200 -91.000 TYR 78 0.840 85.494 -3.548 61.391 -99.200 -91.000 TYR 79 0.840 82.844 6.363 56.982 -99.200 -91.000 HIS 80 0.900 85.728 8.219 59.976 -99.200 -91.000 TYR 101 0.840 93.565 4.773 63.900 -99.200 -91.000 HIS 119 0.900 87.385 9.289 64.565 -99.200 -91.000 HIS 121 0.900 81.458 5.617 63.166 -99.200 -91.000 PHE 122 1.000 83.698 -2.419 66.379 -99.200 -91.000 TYR 126 0.840 70.408 -10.479 64.497 -99.200 -91.000 PHE 130 1.000 74.851 1.065 60.802 -99.200 -91.000 PHE 138 1.000 82.477 -4.699 71.506 -99.200 -91.000 TYR 141 0.840 88.199 -4.971 78.254 -99.200 -91.000 TYR 150 0.840 79.670 11.520 68.897 -99.200 -91.000 TYR 157 0.840 81.414 4.695 76.568 -99.200 -91.000 TYR 158 0.840 80.013 1.230 83.332 -99.200 -91.000 PHE 159 1.000 84.260 -0.345 76.011 -99.200 -91.000 TYR 160 0.840 81.815 -5.666 85.474 -99.200 -91.000 HIS 168 0.900 89.440 -1.792 82.220 -99.200 -91.000 PHE 171 1.000 88.154 10.756 74.668 -99.200 -91.000 TYR 175 0.840 96.407 -6.287 76.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3it5G1 PRO 2 HA -0.16 -0.00 0.21 -0.51 4.44 3.98 3it5G1 PRO 2 HB2 0.05 -0.02 0.15 -0.04 2.28 2.42 3it5G1 PRO 2 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 3it5G1 PRO 2 HG2 0.30 -0.03 0.03 -0.04 2.03 2.29 3it5G1 PRO 2 HG3 0.08 -0.01 0.03 -0.04 2.03 2.09 3it5G1 PRO 2 HD2 0.91 -0.03 0.00 -0.04 3.68 4.52 3it5G1 PRO 2 HD3 0.04 0.04 0.00 -0.04 3.65 3.69 3it5G1 PRO 3 HA -0.10 -0.03 0.14 -0.51 4.44 3.94 3it5G1 PRO 3 HB2 -0.17 -0.03 0.14 -0.04 2.28 2.17 3it5G1 PRO 3 HB3 -0.07 0.03 0.09 -0.04 2.02 2.03 3it5G1 PRO 3 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 3it5G1 PRO 3 HG3 0.01 0.05 0.12 -0.04 2.03 2.16 3it5G1 PRO 3 HD2 -0.49 0.10 0.05 -0.04 3.68 3.30 3it5G1 PRO 3 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 3it5G1 SER 4 H -0.09 0.10 0.11 -0.55 8.46 8.04 3it5G1 SER 4 HA -0.14 0.19 0.42 -0.75 4.49 4.20 3it5G1 SER 4 HB2 -0.07 0.04 0.14 -0.04 3.95 4.02 3it5G1 SER 4 HB3 -0.07 0.03 0.13 -0.04 3.93 3.97 3it5G1 ASN 5 H -0.10 -0.02 -0.49 -0.55 8.53 7.37 3it5G1 ASN 5 HA -0.06 0.33 0.80 -0.75 4.76 5.07 3it5G1 ASN 5 HB2 -0.04 0.04 0.12 -0.04 2.88 2.96 3it5G1 ASN 5 HB3 -0.04 -0.02 -0.04 -0.04 2.79 2.64 3it5G1 ASN 5 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 3it5G1 ASN 5 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 3it5G1 LEU 6 H -0.15 0.37 -0.12 -0.55 8.37 7.92 3it5G1 LEU 6 HA -0.10 0.07 0.59 -0.75 4.35 4.15 3it5G1 LEU 6 HB2 -0.25 -0.10 0.08 -0.04 1.64 1.33 3it5G1 LEU 6 HB3 -0.30 0.18 0.15 -0.04 1.64 1.63 3it5G1 LEU 6 HG -0.23 -0.00 -0.24 -0.04 1.64 1.13 3it5G1 LEU 6 HD13 -0.52 -0.02 0.05 -0.04 0.93 0.40 3it5G1 LEU 6 HD23 -0.51 -0.00 -0.03 -0.04 0.89 0.30 3it5G1 MET 7 H -0.13 0.17 0.09 -0.55 8.47 8.05 3it5G1 MET 7 HA 0.10 0.32 0.76 -0.75 4.52 4.95 3it5G1 MET 7 HB2 -0.20 0.23 0.12 -0.04 2.15 2.26 3it5G1 MET 7 HB3 0.22 0.05 0.03 -0.04 2.03 2.29 3it5G1 MET 7 HG2 0.12 -0.03 -0.30 -0.04 2.63 2.38 3it5G1 MET 7 HG3 -0.25 -0.03 -0.09 -0.04 2.56 2.14 3it5G1 MET 7 HE3 -0.53 0.03 -0.04 -0.04 2.10 1.51 3it5G1 GLN 8 H 0.09 0.49 0.32 -0.55 8.47 8.83 3it5G1 GLN 8 HA 0.02 0.02 0.52 -0.75 4.36 4.16 3it5G1 GLN 8 HB2 -0.16 -0.10 0.06 -0.04 2.15 1.92 3it5G1 GLN 8 HB3 -0.06 -0.03 -0.29 -0.04 2.02 1.60 3it5G1 GLN 8 HG2 -0.06 0.16 0.04 -0.04 2.40 2.50 3it5G1 GLN 8 HG3 -0.21 0.30 -0.29 -0.04 2.39 2.15 3it5G1 GLN 8 HE21 -0.15 -0.18 -0.02 -0.04 6.97 6.58 3it5G1 GLN 8 HE22 -0.26 0.39 -0.03 -0.04 7.69 7.75 3it5G1 LEU 9 H -0.33 0.10 0.06 -0.55 8.37 7.65 3it5G1 LEU 9 HA -0.71 0.13 0.52 -0.75 4.35 3.54 3it5G1 LEU 9 HB2 -1.41 -0.03 0.05 -0.04 1.64 0.22 3it5G1 LEU 9 HB3 -2.59 0.01 -0.02 -0.04 1.64 -1.00 3it5G1 LEU 9 HG -0.36 -0.06 0.00 -0.04 1.64 1.19 3it5G1 LEU 9 HD13 -0.50 0.00 -0.08 -0.04 0.93 0.31 3it5G1 LEU 9 HD23 -0.69 0.01 -0.05 -0.04 0.89 0.12 3it5G1 PRO 10 HA -0.28 0.23 0.13 -0.51 4.44 4.01 3it5G1 PRO 10 HB2 -0.01 -0.06 0.14 -0.04 2.28 2.32 3it5G1 PRO 10 HB3 -0.54 -0.00 0.08 -0.04 2.02 1.52 3it5G1 PRO 10 HG2 -0.16 -0.01 -0.08 -0.04 2.03 1.75 3it5G1 PRO 10 HG3 -1.86 0.03 0.01 -0.04 2.03 0.17 3it5G1 PRO 10 HD2 -0.83 0.08 0.06 -0.04 3.68 2.94 3it5G1 PRO 10 HD3 -1.08 0.16 0.18 -0.04 3.65 2.86 3it5G1 TRP 11 H -1.07 0.15 -0.81 -0.55 7.97 5.68 3it5G1 TRP 11 HA -0.60 0.19 0.70 -0.75 4.62 4.15 3it5G1 TRP 11 HB2 -1.51 -0.06 0.03 -0.04 3.23 1.65 3it5G1 TRP 11 HB3 -2.82 -0.00 -0.10 -0.04 3.23 0.27 3it5G1 TRP 11 HD1 -0.50 0.13 -0.37 -0.04 7.22 6.44 3it5G1 TRP 11 HE1 -0.26 0.29 0.07 -0.04 10.20 10.26 3it5G1 TRP 11 HE3 -0.38 -0.01 -0.33 -0.04 7.59 6.84 3it5G1 TRP 11 HZ2 -0.24 0.27 0.05 -0.04 7.44 7.48 3it5G1 TRP 11 HZ3 0.18 0.02 -0.17 -0.04 7.13 7.12 3it5G1 TRP 11 HH2 -0.18 0.05 -0.10 -0.04 7.19 6.92 3it5G1 ARG 12 H -0.15 0.14 0.03 -0.55 8.46 7.93 3it5G1 ARG 12 HA -0.09 0.03 0.30 -0.75 4.34 3.84 3it5G1 ARG 12 HB2 -0.10 -0.08 0.06 -0.04 1.90 1.74 3it5G1 ARG 12 HB3 0.18 0.16 -0.11 -0.04 1.80 1.98 3it5G1 ARG 12 HG2 -0.03 0.07 -0.01 -0.04 1.67 1.66 3it5G1 ARG 12 HG3 -0.08 -0.01 -0.04 -0.04 1.67 1.50 3it5G1 ARG 12 HD2 -0.23 -0.08 0.02 -0.04 3.22 2.90 3it5G1 ARG 12 HD3 -0.43 0.02 -0.03 -0.04 3.22 2.74 3it5G1 GLN 13 H -0.10 0.10 0.17 -0.55 8.47 8.10 3it5G1 GLN 13 HA -0.21 0.11 0.57 -0.75 4.36 4.08 3it5G1 GLN 13 HB2 -0.11 -0.05 0.04 -0.04 2.15 1.99 3it5G1 GLN 13 HB3 -0.05 -0.03 0.11 -0.04 2.02 2.01 3it5G1 GLN 13 HG2 -0.05 0.03 -0.28 -0.04 2.40 2.06 3it5G1 GLN 13 HG3 -0.08 -0.06 -0.37 -0.04 2.39 1.83 3it5G1 GLN 13 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3it5G1 GLN 13 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.61 3it5G1 GLY 14 H -0.42 0.60 0.41 -0.55 8.43 8.47 3it5G1 GLY 14 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 3it5G1 GLY 14 HA3 -0.10 0.12 0.76 -0.51 4.01 4.28 3it5G1 TYR 15 H 0.01 0.46 0.10 -0.55 8.29 8.32 3it5G1 TYR 15 HA 0.10 0.16 0.83 -0.75 4.56 4.90 3it5G1 TYR 15 HB2 0.04 0.13 -0.02 -0.04 3.06 3.18 3it5G1 TYR 15 HB3 0.04 -0.07 0.02 -0.04 2.98 2.93 3it5G1 TYR 15 HD2 -0.02 0.04 -0.19 -0.04 7.15 6.93 3it5G1 TYR 15 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.73 3it5G1 SER 16 H 0.31 0.21 0.09 -0.55 8.46 8.53 3it5G1 SER 16 HA 0.28 0.40 0.85 -0.75 4.49 5.27 3it5G1 SER 16 HB2 0.20 0.00 -0.10 -0.04 3.95 4.01 3it5G1 SER 16 HB3 0.22 -0.02 -0.58 -0.04 3.93 3.52 3it5G1 TRP 17 H -0.70 0.36 0.16 -0.55 7.97 7.24 3it5G1 TRP 17 HA -0.37 0.21 0.88 -0.75 4.62 4.59 3it5G1 TRP 17 HB2 -2.89 0.01 -0.11 -0.04 3.23 0.20 3it5G1 TRP 17 HB3 -0.85 0.01 -0.22 -0.04 3.23 2.13 3it5G1 TRP 17 HD1 -0.25 0.27 -0.57 -0.04 7.22 6.62 3it5G1 TRP 17 HE1 -0.20 -0.01 -0.12 -0.04 10.20 9.82 3it5G1 TRP 17 HE3 -0.26 -0.01 -0.30 -0.04 7.59 6.98 3it5G1 TRP 17 HZ2 0.12 -0.11 -0.39 -0.04 7.44 7.02 3it5G1 TRP 17 HZ3 0.23 0.01 -0.17 -0.04 7.13 7.16 3it5G1 TRP 17 HH2 0.31 0.02 -0.48 -0.04 7.19 7.00 3it5G1 GLN 18 H -0.11 0.71 0.28 -0.55 8.47 8.80 3it5G1 GLN 18 HA 0.06 0.32 0.76 -0.75 4.36 4.74 3it5G1 GLN 18 HB2 0.46 -0.04 0.04 -0.04 2.15 2.57 3it5G1 GLN 18 HB3 0.26 -0.06 -0.11 -0.04 2.02 2.06 3it5G1 GLN 18 HG2 0.09 -0.06 -0.53 -0.04 2.40 1.86 3it5G1 GLN 18 HG3 0.01 0.09 -0.13 -0.04 2.39 2.31 3it5G1 GLN 18 HE21 0.12 0.01 -0.14 -0.04 6.97 6.91 3it5G1 GLN 18 HE22 -0.01 0.24 -0.11 -0.04 7.69 7.77 3it5G1 PRO 19 HA 0.37 0.34 0.90 -0.51 4.44 5.54 3it5G1 PRO 19 HB2 0.23 0.12 0.01 -0.04 2.28 2.59 3it5G1 PRO 19 HB3 0.09 -0.03 0.04 -0.04 2.02 2.09 3it5G1 PRO 19 HG2 0.17 -0.00 -0.00 -0.04 2.03 2.16 3it5G1 PRO 19 HG3 -0.16 0.03 0.01 -0.04 2.03 1.87 3it5G1 PRO 19 HD2 0.07 0.13 0.32 -0.04 3.68 4.16 3it5G1 PRO 19 HD3 0.03 0.26 0.29 -0.04 3.65 4.20 3it5G1 ASN 20 H 0.34 0.37 0.23 -0.55 8.53 8.93 3it5G1 ASN 20 HA -0.74 0.11 0.86 -0.75 4.76 4.24 3it5G1 ASN 20 HB2 -0.30 -0.05 0.19 -0.04 2.88 2.68 3it5G1 ASN 20 HB3 -0.46 0.03 0.03 -0.04 2.79 2.35 3it5G1 ASN 20 HD21 0.25 -0.01 -0.02 -0.04 7.03 7.21 3it5G1 ASN 20 HD22 -0.01 0.00 0.01 -0.04 7.74 7.69 3it5G1 GLY 21 H -0.13 0.13 0.10 -0.55 8.43 7.98 3it5G1 GLY 21 HA2 -1.45 0.05 0.39 -0.51 4.01 2.49 3it5G1 GLY 21 HA3 -0.39 0.15 -0.04 -0.51 4.01 3.22 3it5G1 ALA 22 H -1.09 0.09 0.19 -0.55 8.40 7.04 3it5G1 ALA 22 HA -0.01 0.33 0.64 -0.75 4.34 4.55 3it5G1 ALA 22 HB3 0.04 -0.03 0.11 -0.04 1.41 1.50 3it5G1 HIS 23 H -0.31 0.75 0.39 -0.55 8.41 8.70 3it5G1 HIS 23 HA -0.31 -0.01 0.60 -0.75 4.63 4.16 3it5G1 HIS 23 HB2 -0.65 -0.11 0.10 -0.04 3.26 2.56 3it5G1 HIS 23 HB3 -1.06 -0.07 -0.02 -0.04 3.20 2.01 3it5G1 HIS 23 HD2 0.03 0.16 -0.21 -0.04 6.97 6.92 3it5G1 HIS 23 HE1 0.25 -0.21 -0.15 -0.04 7.75 7.60 3it5G1 SER 24 H 0.13 0.10 -0.02 -0.55 8.46 8.13 3it5G1 SER 24 HA 0.01 0.22 0.64 -0.75 4.49 4.61 3it5G1 SER 24 HB2 0.01 0.09 -0.07 -0.04 3.95 3.94 3it5G1 SER 24 HB3 0.16 0.24 -0.41 -0.04 3.93 3.88 3it5G1 ASN 25 H -0.16 0.19 0.11 -0.55 8.53 8.12 3it5G1 ASN 25 HA 0.02 0.18 0.36 -0.75 4.76 4.56 3it5G1 ASN 25 HB2 -1.05 0.05 0.07 -0.04 2.88 1.91 3it5G1 ASN 25 HB3 -0.57 -0.07 0.09 -0.04 2.79 2.20 3it5G1 ASN 25 HD21 -0.32 0.03 -0.11 -0.04 7.03 6.59 3it5G1 ASN 25 HD22 -0.53 -0.04 -0.08 -0.04 7.74 7.05 3it5G1 THR 26 H -0.04 -0.11 -0.13 -0.55 8.28 7.45 3it5G1 THR 26 HA -0.02 0.28 0.70 -0.75 4.39 4.59 3it5G1 THR 26 HB 0.02 0.07 -0.01 -0.04 4.32 4.36 3it5G1 THR 26 HG23 -0.06 0.03 -0.05 -0.04 1.22 1.10 3it5G1 GLY 27 H 0.11 -0.18 -0.22 -0.55 8.43 7.59 3it5G1 GLY 27 HA2 0.18 0.06 0.21 -0.51 4.01 3.95 3it5G1 GLY 27 HA3 0.28 0.31 0.78 -0.51 4.01 4.87 3it5G1 SER 28 H 0.11 -0.13 -0.00 -0.55 8.46 7.89 3it5G1 SER 28 HA 0.15 0.24 0.84 -0.75 4.49 4.97 3it5G1 SER 28 HB2 0.09 0.04 0.12 -0.04 3.95 4.16 3it5G1 SER 28 HB3 0.10 0.07 -0.14 -0.04 3.93 3.92 3it5G1 GLY 29 H 0.09 -0.30 0.07 -0.55 8.43 7.75 3it5G1 GLY 29 HA2 0.08 0.22 0.43 -0.51 4.01 4.24 3it5G1 GLY 29 HA3 0.06 -0.05 0.39 -0.51 4.01 3.90 3it5G1 TYR 30 H 0.08 0.36 0.15 -0.55 8.29 8.33 3it5G1 TYR 30 HA -0.19 -0.06 0.35 -0.75 4.56 3.90 3it5G1 TYR 30 HB2 -0.08 0.14 -0.31 -0.04 3.06 2.76 3it5G1 TYR 30 HB3 -0.08 0.04 -0.04 -0.04 2.98 2.86 3it5G1 TYR 30 HD2 -0.32 0.06 -0.04 -0.04 7.15 6.81 3it5G1 TYR 30 HE2 -0.36 0.03 -0.02 -0.04 6.85 6.46 3it5G1 PRO 31 HA -1.43 0.08 0.31 -0.51 4.44 2.89 3it5G1 PRO 31 HB2 -0.29 -0.02 -0.11 -0.04 2.28 1.82 3it5G1 PRO 31 HB3 -0.39 0.10 0.07 -0.04 2.02 1.76 3it5G1 PRO 31 HG2 -0.04 -0.01 -0.26 -0.04 2.03 1.68 3it5G1 PRO 31 HG3 -0.05 0.13 0.13 -0.04 2.03 2.20 3it5G1 PRO 31 HD2 -0.01 0.02 0.06 -0.04 3.68 3.71 3it5G1 PRO 31 HD3 -0.01 0.22 0.56 -0.04 3.65 4.38 3it5G1 TYR 32 H -0.77 0.20 0.01 -0.55 8.29 7.18 3it5G1 TYR 32 HA -0.13 0.05 0.00 -0.75 4.56 3.73 3it5G1 TYR 32 HB2 -0.09 -0.02 0.15 -0.04 3.06 3.06 3it5G1 TYR 32 HB3 -0.08 0.04 -0.14 -0.04 2.98 2.76 3it5G1 TYR 32 HD2 -0.03 -0.04 -0.18 -0.04 7.15 6.86 3it5G1 TYR 32 HE2 0.17 0.12 -0.10 -0.04 6.85 7.00 3it5G1 SER 33 H -0.02 0.28 0.23 -0.55 8.46 8.41 3it5G1 SER 33 HA 0.05 0.11 0.51 -0.75 4.49 4.41 3it5G1 SER 33 HB2 0.15 0.21 0.20 -0.04 3.95 4.46 3it5G1 SER 33 HB3 0.08 -0.07 -0.30 -0.04 3.93 3.60 3it5G1 SER 34 H -0.12 0.42 0.00 -0.55 8.46 8.22 3it5G1 SER 34 HA -0.22 0.30 1.19 -0.75 4.49 5.00 3it5G1 SER 34 HB2 -0.53 0.03 -0.24 -0.04 3.95 3.18 3it5G1 SER 34 HB3 -0.53 0.11 -0.10 -0.04 3.93 3.37 3it5G1 PHE 35 H -0.22 0.51 0.30 -0.55 8.34 8.38 3it5G1 PHE 35 HA 0.04 0.13 0.30 -0.75 4.62 4.33 3it5G1 PHE 35 HB2 0.26 0.14 0.02 -0.04 3.15 3.52 3it5G1 PHE 35 HB3 0.17 -0.05 -0.05 -0.04 3.06 3.09 3it5G1 PHE 35 HD2 0.28 0.10 -0.24 -0.04 7.28 7.38 3it5G1 PHE 35 HE2 -0.08 -0.01 -0.16 -0.04 7.38 7.09 3it5G1 PHE 35 HZ -0.52 -0.03 -0.08 -0.04 7.32 6.65 3it5G1 ASP 36 H 0.60 0.14 0.09 -0.55 8.40 8.68 3it5G1 ASP 36 HA 0.38 0.29 1.06 -0.75 4.63 5.60 3it5G1 ASP 36 HB2 0.58 -0.09 0.06 -0.04 2.71 3.22 3it5G1 ASP 36 HB3 0.37 0.08 0.06 -0.04 2.70 3.17 3it5G1 ALA 37 H 0.13 0.62 0.35 -0.55 8.40 8.96 3it5G1 ALA 37 HA 0.14 0.33 0.76 -0.75 4.34 4.81 3it5G1 ALA 37 HB3 0.48 -0.00 -0.16 -0.04 1.41 1.69 3it5G1 SER 38 H -0.52 0.60 0.24 -0.55 8.46 8.24 3it5G1 SER 38 HA -1.53 0.05 0.58 -0.75 4.49 2.84 3it5G1 SER 38 HB2 -1.67 0.17 0.12 -0.04 3.95 2.52 3it5G1 SER 38 HB3 -2.36 0.02 0.05 -0.04 3.93 1.59 3it5G1 TYR 39 H -0.64 0.17 0.15 -0.55 8.29 7.42 3it5G1 TYR 39 HA -0.52 0.10 0.70 -0.75 4.56 4.08 3it5G1 TYR 39 HB2 -0.80 -0.01 0.09 -0.04 3.06 2.29 3it5G1 TYR 39 HB3 -0.28 -0.03 0.14 -0.04 2.98 2.77 3it5G1 TYR 39 HD2 -0.05 0.11 0.04 -0.04 7.15 7.21 3it5G1 TYR 39 HE2 -0.03 -0.00 0.00 -0.04 6.85 6.78 3it5G1 ASP 40 H -0.18 0.00 0.02 -0.55 8.40 7.69 3it5G1 ASP 40 HA -0.19 0.26 0.80 -0.75 4.63 4.75 3it5G1 ASP 40 HB2 -0.05 0.04 0.07 -0.04 2.71 2.72 3it5G1 ASP 40 HB3 -0.27 0.03 -0.15 -0.04 2.70 2.27 3it5G1 TRP 41 H -0.36 -0.09 -0.13 -0.55 7.97 6.85 3it5G1 TRP 41 HA -0.12 0.13 0.27 -0.75 4.62 4.15 3it5G1 TRP 41 HB2 -0.03 0.05 -0.13 -0.04 3.23 3.08 3it5G1 TRP 41 HB3 -0.06 0.02 0.08 -0.04 3.23 3.24 3it5G1 TRP 41 HD1 0.03 0.01 -0.22 -0.04 7.22 7.00 3it5G1 TRP 41 HE1 -0.09 0.26 -0.13 -0.04 10.20 10.19 3it5G1 TRP 41 HE3 -0.09 0.06 -0.19 -0.04 7.59 7.33 3it5G1 TRP 41 HZ2 -0.09 0.00 -0.25 -0.04 7.44 7.07 3it5G1 TRP 41 HZ3 -0.39 -0.04 -0.15 -0.04 7.13 6.51 3it5G1 TRP 41 HH2 -0.29 -0.06 -0.11 -0.04 7.19 6.69 3it5G1 PRO 42 HA -0.00 0.14 0.36 -0.51 4.44 4.43 3it5G1 PRO 42 HB2 -0.03 0.11 0.09 -0.04 2.28 2.40 3it5G1 PRO 42 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.96 3it5G1 PRO 42 HG2 -0.10 0.09 -0.09 -0.04 2.03 1.89 3it5G1 PRO 42 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.97 3it5G1 PRO 42 HD2 -0.18 0.29 0.09 -0.04 3.68 3.84 3it5G1 PRO 42 HD3 -0.12 -0.21 0.04 -0.04 3.65 3.32 3it5G1 ARG 43 H -0.04 0.06 0.16 -0.55 8.46 8.09 3it5G1 ARG 43 HA -0.18 0.14 0.77 -0.75 4.34 4.31 3it5G1 ARG 43 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 3it5G1 ARG 43 HB3 0.03 -0.00 0.15 -0.04 1.80 1.94 3it5G1 ARG 43 HG2 -0.03 0.07 0.07 -0.04 1.67 1.74 3it5G1 ARG 43 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 3it5G1 ARG 43 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 3it5G1 ARG 43 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 3it5G1 TRP 44 H -0.04 0.08 0.17 -0.55 7.97 7.63 3it5G1 TRP 44 HA -0.01 0.16 0.50 -0.75 4.62 4.51 3it5G1 TRP 44 HB2 -0.00 -0.01 0.13 -0.04 3.23 3.30 3it5G1 TRP 44 HB3 -0.01 -0.05 0.13 -0.04 3.23 3.26 3it5G1 TRP 44 HD1 0.01 0.02 0.05 -0.04 7.22 7.25 3it5G1 TRP 44 HE1 0.01 0.10 -0.17 -0.04 10.20 10.10 3it5G1 TRP 44 HE3 -0.03 0.25 -0.40 -0.04 7.59 7.38 3it5G1 TRP 44 HZ2 -0.02 0.03 -0.30 -0.04 7.44 7.10 3it5G1 TRP 44 HZ3 -0.08 0.13 -0.51 -0.04 7.13 6.62 3it5G1 TRP 44 HH2 -0.18 0.05 -0.26 -0.04 7.19 6.77 3it5G1 GLY 45 H 0.25 0.81 0.36 -0.55 8.43 9.30 3it5G1 GLY 45 HA2 0.08 -0.08 0.34 -0.51 4.01 3.84 3it5G1 GLY 45 HA3 0.08 0.10 0.64 -0.51 4.01 4.32 3it5G1 SER 46 H 0.03 0.32 -0.31 -0.55 8.46 7.95 3it5G1 SER 46 HA -0.01 0.03 0.54 -0.75 4.49 4.30 3it5G1 SER 46 HB2 -0.03 0.10 0.04 -0.04 3.95 4.03 3it5G1 SER 46 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.95 3it5G1 ALA 47 H -0.07 0.06 0.16 -0.55 8.40 8.00 3it5G1 ALA 47 HA -0.21 0.02 0.45 -0.75 4.34 3.85 3it5G1 ALA 47 HB3 -0.20 0.01 0.11 -0.04 1.41 1.29 3it5G1 THR 48 H -0.45 0.09 0.18 -0.55 8.28 7.56 3it5G1 THR 48 HA -0.76 0.17 0.87 -0.75 4.39 3.91 3it5G1 THR 48 HB -1.23 -0.12 0.12 -0.04 4.32 3.05 3it5G1 THR 48 HG23 -0.20 0.05 -0.34 -0.04 1.22 0.69 3it5G1 TYR 49 H -1.20 0.16 0.18 -0.55 8.29 6.88 3it5G1 TYR 49 HA -0.17 0.24 0.92 -0.75 4.56 4.80 3it5G1 TYR 49 HB2 -0.22 -0.04 -0.03 -0.04 3.06 2.73 3it5G1 TYR 49 HB3 0.06 -0.02 0.05 -0.04 2.98 3.04 3it5G1 TYR 49 HD2 -0.21 -0.07 -0.04 -0.04 7.15 6.80 3it5G1 TYR 49 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.69 3it5G1 SER 50 H 0.25 0.12 0.13 -0.55 8.46 8.41 3it5G1 SER 50 HA 0.10 0.20 0.35 -0.75 4.49 4.40 3it5G1 SER 50 HB2 0.02 -0.07 0.13 -0.04 3.95 3.99 3it5G1 SER 50 HB3 0.02 0.08 0.01 -0.04 3.93 4.00 3it5G1 VAL 51 H 0.18 0.63 0.42 -0.55 8.24 8.92 3it5G1 VAL 51 HA 0.27 0.24 0.87 -0.75 4.13 4.75 3it5G1 VAL 51 HB 0.14 -0.13 -0.16 -0.04 2.12 1.93 3it5G1 VAL 51 HG13 0.20 0.02 -0.18 -0.04 0.97 0.97 3it5G1 VAL 51 HG23 0.49 -0.01 -0.17 -0.04 0.95 1.21 3it5G1 VAL 52 H -0.04 0.89 0.11 -0.55 8.24 8.65 3it5G1 VAL 52 HA -0.09 0.07 0.82 -0.75 4.13 4.17 3it5G1 VAL 52 HB -0.09 -0.00 -0.56 -0.04 2.12 1.43 3it5G1 VAL 52 HG13 -0.08 -0.02 -0.47 -0.04 0.97 0.37 3it5G1 VAL 52 HG23 -0.17 0.02 -0.62 -0.04 0.95 0.14 3it5G1 ALA 53 H -0.13 0.72 0.01 -0.55 8.40 8.46 3it5G1 ALA 53 HA -0.19 -0.03 0.40 -0.75 4.34 3.77 3it5G1 ALA 53 HB3 -0.09 0.08 -0.10 -0.04 1.41 1.25 3it5G1 ALA 54 H 0.16 0.10 0.11 -0.55 8.40 8.24 3it5G1 ALA 54 HA -0.03 0.17 0.39 -0.75 4.34 4.12 3it5G1 ALA 54 HB3 0.25 0.02 0.08 -0.04 1.41 1.72 3it5G1 HIS 55 H -0.29 0.15 -0.13 -0.55 8.41 7.59 3it5G1 HIS 55 HA 0.04 0.18 0.66 -0.75 4.63 4.76 3it5G1 HIS 55 HB2 0.04 0.00 0.07 -0.04 3.26 3.33 3it5G1 HIS 55 HB3 0.02 0.12 -0.24 -0.04 3.20 3.06 3it5G1 HIS 55 HD2 0.15 0.03 -0.22 -0.04 6.97 6.88 3it5G1 HIS 55 HE1 0.18 0.11 -0.25 -0.04 7.75 7.75 3it5G1 ALA 56 H 0.21 0.20 0.16 -0.55 8.40 8.42 3it5G1 ALA 56 HA 0.12 0.13 0.50 -0.75 4.34 4.33 3it5G1 ALA 56 HB3 0.16 -0.00 0.18 -0.04 1.41 1.71 3it5G1 GLY 57 H 0.11 0.52 0.28 -0.55 8.43 8.79 3it5G1 GLY 57 HA2 0.08 -0.02 0.30 -0.51 4.01 3.86 3it5G1 GLY 57 HA3 0.20 0.13 0.43 -0.51 4.01 4.26 3it5G1 THR 58 H 0.09 0.63 0.35 -0.55 8.28 8.80 3it5G1 THR 58 HA 0.03 0.41 0.96 -0.75 4.39 5.04 3it5G1 THR 58 HB 0.03 -0.06 0.10 -0.04 4.32 4.34 3it5G1 THR 58 HG23 0.02 0.05 -0.11 -0.04 1.22 1.13 3it5G1 VAL 59 H 0.02 0.59 0.31 -0.55 8.24 8.61 3it5G1 VAL 59 HA 0.04 0.26 0.81 -0.75 4.13 4.49 3it5G1 VAL 59 HB 0.01 0.00 0.24 -0.04 2.12 2.33 3it5G1 VAL 59 HG13 0.01 -0.07 -0.30 -0.04 0.97 0.56 3it5G1 VAL 59 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 3it5G1 ARG 60 H 0.05 0.79 0.42 -0.55 8.46 9.17 3it5G1 ARG 60 HA 0.03 0.03 0.55 -0.75 4.34 4.19 3it5G1 ARG 60 HB2 0.03 0.06 0.05 -0.04 1.90 1.99 3it5G1 ARG 60 HB3 0.04 -0.03 0.13 -0.04 1.80 1.90 3it5G1 ARG 60 HG2 0.03 -0.00 -0.12 -0.04 1.67 1.53 3it5G1 ARG 60 HG3 0.03 0.02 -0.30 -0.04 1.67 1.38 3it5G1 ARG 60 HD2 0.02 -0.03 0.07 -0.04 3.22 3.25 3it5G1 ARG 60 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 3it5G1 VAL 61 H 0.03 0.15 -0.02 -0.55 8.24 7.85 3it5G1 VAL 61 HA 0.05 0.14 0.90 -0.75 4.13 4.48 3it5G1 VAL 61 HB 0.03 -0.02 0.15 -0.04 2.12 2.24 3it5G1 VAL 61 HG13 0.03 0.03 -0.05 -0.04 0.97 0.94 3it5G1 VAL 61 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 3it5G1 LEU 62 H 0.08 0.25 0.10 -0.55 8.37 8.24 3it5G1 LEU 62 HA 0.05 0.04 0.32 -0.75 4.35 4.00 3it5G1 LEU 62 HB2 0.11 -0.03 -0.09 -0.04 1.64 1.58 3it5G1 LEU 62 HB3 0.08 -0.00 -0.06 -0.04 1.64 1.61 3it5G1 LEU 62 HG 0.07 -0.01 -0.14 -0.04 1.64 1.53 3it5G1 LEU 62 HD13 0.08 -0.00 -0.16 -0.04 0.93 0.81 3it5G1 LEU 62 HD23 0.04 0.00 -0.08 -0.04 0.89 0.82 3it5G1 SER 63 H 0.08 0.48 0.11 -0.55 8.46 8.59 3it5G1 SER 63 HA 0.05 0.20 0.45 -0.75 4.49 4.44 3it5G1 SER 63 HB2 0.07 -0.02 0.16 -0.04 3.95 4.12 3it5G1 SER 63 HB3 0.09 0.19 -0.17 -0.04 3.93 4.00 3it5G1 ARG 64 H 0.04 0.22 0.13 -0.55 8.46 8.30 3it5G1 ARG 64 HA 0.03 0.13 0.53 -0.75 4.34 4.27 3it5G1 ARG 64 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 3it5G1 ARG 64 HB3 0.01 0.05 0.01 -0.04 1.80 1.84 3it5G1 ARG 64 HG2 0.01 -0.05 0.15 -0.04 1.67 1.74 3it5G1 ARG 64 HG3 0.01 0.03 0.06 -0.04 1.67 1.74 3it5G1 ARG 64 HD2 0.00 0.02 0.03 -0.04 3.22 3.24 3it5G1 ARG 64 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 3it5G1 CYS 65 H 0.06 -0.05 -0.38 -0.55 8.50 7.59 3it5G1 CYS 65 HA 0.02 0.30 0.71 -0.75 4.58 4.86 3it5G1 CYS 65 HB2 -0.15 -0.11 0.31 -0.04 2.97 2.98 3it5G1 CYS 65 HB3 -0.03 0.23 0.03 -0.04 2.97 3.16 3it5G1 GLN 66 H 0.10 0.25 -0.16 -0.55 8.47 8.12 3it5G1 GLN 66 HA 0.23 0.47 1.05 -0.75 4.36 5.36 3it5G1 GLN 66 HB2 0.36 -0.04 -0.23 -0.04 2.15 2.19 3it5G1 GLN 66 HB3 0.18 -0.11 -0.04 -0.04 2.02 2.01 3it5G1 GLN 66 HG2 0.21 0.03 -0.09 -0.04 2.40 2.51 3it5G1 GLN 66 HG3 0.43 0.07 -0.01 -0.04 2.39 2.84 3it5G1 GLN 66 HE21 -0.02 0.03 -0.09 -0.04 6.97 6.85 3it5G1 GLN 66 HE22 0.23 -0.07 -0.12 -0.04 7.69 7.70 3it5G1 VAL 67 H 0.24 0.56 0.35 -0.55 8.24 8.84 3it5G1 VAL 67 HA 0.11 0.15 1.06 -0.75 4.13 4.70 3it5G1 VAL 67 HB 0.10 -0.02 0.00 -0.04 2.12 2.16 3it5G1 VAL 67 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3it5G1 VAL 67 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 3it5G1 ARG 68 H 0.11 0.68 0.42 -0.55 8.46 9.12 3it5G1 ARG 68 HA 0.20 0.27 1.02 -0.75 4.34 5.08 3it5G1 ARG 68 HB2 0.08 -0.04 -0.05 -0.04 1.90 1.84 3it5G1 ARG 68 HB3 0.07 -0.05 0.12 -0.04 1.80 1.90 3it5G1 ARG 68 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.51 3it5G1 ARG 68 HG3 0.07 0.03 -0.18 -0.04 1.67 1.55 3it5G1 ARG 68 HD2 -0.04 -0.04 -0.23 -0.04 3.22 2.87 3it5G1 ARG 68 HD3 0.04 0.13 -0.08 -0.04 3.22 3.27 3it5G1 VAL 69 H 0.23 0.73 0.33 -0.55 8.24 8.97 3it5G1 VAL 69 HA 0.11 0.44 0.94 -0.75 4.13 4.87 3it5G1 VAL 69 HB 0.10 -0.09 0.04 -0.04 2.12 2.13 3it5G1 VAL 69 HG13 0.08 0.03 -0.41 -0.04 0.97 0.63 3it5G1 VAL 69 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.63 3it5G1 THR 70 H 0.13 0.54 0.26 -0.55 8.28 8.66 3it5G1 THR 70 HA 0.21 0.19 1.11 -0.75 4.39 5.16 3it5G1 THR 70 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 3it5G1 THR 70 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 3it5G1 HIS 71 H 0.24 0.80 0.40 -0.55 8.41 9.30 3it5G1 HIS 71 HA 0.09 0.14 0.82 -0.75 4.63 4.93 3it5G1 HIS 71 HB2 0.01 0.21 0.13 -0.04 3.26 3.57 3it5G1 HIS 71 HB3 0.04 -0.02 0.22 -0.04 3.20 3.40 3it5G1 HIS 71 HD2 0.08 0.09 0.04 -0.04 6.97 7.13 3it5G1 HIS 71 HE1 0.07 0.03 0.02 -0.04 7.75 7.83 3it5G1 PRO 72 HA -0.07 0.10 0.34 -0.51 4.44 4.30 3it5G1 PRO 72 HB2 -0.19 0.02 0.01 -0.04 2.28 2.08 3it5G1 PRO 72 HB3 -0.10 0.04 0.12 -0.04 2.02 2.05 3it5G1 PRO 72 HG2 -0.22 0.05 0.09 -0.04 2.03 1.91 3it5G1 PRO 72 HG3 -0.13 0.06 0.10 -0.04 2.03 2.02 3it5G1 PRO 72 HD2 -1.33 0.10 0.20 -0.04 3.68 2.61 3it5G1 PRO 72 HD3 -0.27 0.16 0.28 -0.04 3.65 3.78 3it5G1 SER 73 H 0.29 0.07 -0.32 -0.55 8.46 7.95 3it5G1 SER 73 HA 0.08 0.20 0.80 -0.75 4.49 4.83 3it5G1 SER 73 HB2 0.47 -0.04 0.08 -0.04 3.95 4.43 3it5G1 SER 73 HB3 0.24 0.03 0.15 -0.04 3.93 4.30 3it5G1 GLY 74 H 0.09 0.55 -0.14 -0.55 8.43 8.39 3it5G1 GLY 74 HA2 -0.17 0.01 0.30 -0.51 4.01 3.64 3it5G1 GLY 74 HA3 -0.35 0.17 0.75 -0.51 4.01 4.07 3it5G1 TRP 75 H 0.26 0.01 -0.10 -0.55 7.97 7.59 3it5G1 TRP 75 HA 0.13 0.21 0.88 -0.75 4.62 5.09 3it5G1 TRP 75 HB2 -0.14 -0.10 0.11 -0.04 3.23 3.07 3it5G1 TRP 75 HB3 -0.17 0.07 0.05 -0.04 3.23 3.13 3it5G1 TRP 75 HD1 -0.05 -0.07 -0.01 -0.04 7.22 7.05 3it5G1 TRP 75 HE1 -0.16 -0.01 0.02 -0.04 10.20 10.00 3it5G1 TRP 75 HE3 0.03 0.10 0.09 -0.04 7.59 7.77 3it5G1 TRP 75 HZ2 -0.29 -0.00 -0.01 -0.04 7.44 7.10 3it5G1 TRP 75 HZ3 -0.01 -0.01 -0.17 -0.04 7.13 6.90 3it5G1 TRP 75 HH2 -0.15 0.02 -0.06 -0.04 7.19 6.96 3it5G1 ALA 76 H 0.35 0.60 0.46 -0.55 8.40 9.26 3it5G1 ALA 76 HA 0.31 0.18 0.94 -0.75 4.34 5.02 3it5G1 ALA 76 HB3 0.06 -0.02 -0.10 -0.04 1.41 1.31 3it5G1 THR 77 H 0.29 0.65 0.41 -0.55 8.28 9.08 3it5G1 THR 77 HA -0.10 0.31 1.07 -0.75 4.39 4.91 3it5G1 THR 77 HB -0.33 0.04 0.13 -0.04 4.32 4.11 3it5G1 THR 77 HG23 0.24 0.02 -0.05 -0.04 1.22 1.39 3it5G1 ASN 78 H -0.42 0.48 0.34 -0.55 8.53 8.39 3it5G1 ASN 78 HA 0.09 0.24 1.12 -0.75 4.76 5.47 3it5G1 ASN 78 HB2 -0.05 -0.03 -0.15 -0.04 2.88 2.61 3it5G1 ASN 78 HB3 0.00 -0.02 0.00 -0.04 2.79 2.73 3it5G1 ASN 78 HD21 0.15 -0.04 -0.15 -0.04 7.03 6.95 3it5G1 ASN 78 HD22 0.15 0.01 -0.23 -0.04 7.74 7.63 3it5G1 TYR 79 H 0.31 0.57 0.32 -0.55 8.29 8.94 3it5G1 TYR 79 HA 0.21 0.28 1.01 -0.75 4.56 5.31 3it5G1 TYR 79 HB2 0.14 -0.12 0.13 -0.04 3.06 3.17 3it5G1 TYR 79 HB3 0.18 0.02 -0.05 -0.04 2.98 3.10 3it5G1 TYR 79 HD2 0.16 0.09 -0.17 -0.04 7.15 7.19 3it5G1 TYR 79 HE2 0.07 0.08 -0.13 -0.04 6.85 6.83 3it5G1 TYR 80 H 0.30 0.70 0.40 -0.55 8.29 9.14 3it5G1 TYR 80 HA 0.07 0.24 1.12 -0.75 4.56 5.24 3it5G1 TYR 80 HB2 0.13 -0.04 0.02 -0.04 3.06 3.13 3it5G1 TYR 80 HB3 -0.01 0.01 0.13 -0.04 2.98 3.07 3it5G1 TYR 80 HD2 -0.34 -0.01 0.05 -0.04 7.15 6.81 3it5G1 TYR 80 HE2 0.01 0.01 0.03 -0.04 6.85 6.87 3it5G1 HIS 81 H -1.01 0.23 0.39 -0.55 8.41 7.48 3it5G1 HIS 81 HA -0.29 0.19 0.63 -0.75 4.63 4.40 3it5G1 HIS 81 HB2 -0.07 0.22 0.61 -0.04 3.26 3.99 3it5G1 HIS 81 HB3 -0.09 -0.16 0.37 -0.04 3.20 3.28 3it5G1 HIS 81 HD2 -0.06 0.01 -0.15 -0.04 6.97 6.73 3it5G1 HIS 81 HE1 0.17 -0.00 -0.11 -0.04 7.75 7.77 3it5G1 MET 82 H 0.02 0.49 0.04 -0.55 8.47 8.47 3it5G1 MET 82 HA 0.13 0.18 0.58 -0.75 4.52 4.65 3it5G1 MET 82 HB2 0.08 -0.16 -0.38 -0.04 2.15 1.65 3it5G1 MET 82 HB3 0.07 0.00 -0.12 -0.04 2.03 1.94 3it5G1 MET 82 HG2 0.20 0.08 -0.39 -0.04 2.63 2.48 3it5G1 MET 82 HG3 0.15 -0.08 -0.22 -0.04 2.56 2.37 3it5G1 MET 82 HE3 0.05 0.00 -0.31 -0.04 2.10 1.81 3it5G1 ASP 83 H 0.04 0.68 0.24 -0.55 8.40 8.82 3it5G1 ASP 83 HA 0.01 0.20 0.42 -0.75 4.63 4.50 3it5G1 ASP 83 HB2 0.01 0.01 -0.23 -0.04 2.71 2.46 3it5G1 ASP 83 HB3 -0.02 0.01 -0.20 -0.04 2.70 2.45 3it5G1 GLN 84 H -0.01 0.15 0.12 -0.55 8.47 8.19 3it5G1 GLN 84 HA -0.01 0.07 0.33 -0.75 4.36 3.99 3it5G1 GLN 84 HB2 -0.03 0.03 -0.05 -0.04 2.15 2.06 3it5G1 GLN 84 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 3it5G1 GLN 84 HG2 -0.02 0.04 0.04 -0.04 2.40 2.42 3it5G1 GLN 84 HG3 -0.03 -0.10 -0.06 -0.04 2.39 2.16 3it5G1 GLN 84 HE21 -0.05 0.02 -0.04 -0.04 6.97 6.86 3it5G1 GLN 84 HE22 -0.04 -0.05 -0.04 -0.04 7.69 7.52 3it5G1 ILE 85 H 0.01 0.02 -0.22 -0.55 8.25 7.51 3it5G1 ILE 85 HA 0.00 0.18 0.55 -0.75 4.18 4.16 3it5G1 ILE 85 HB 0.01 -0.02 0.05 -0.04 1.89 1.89 3it5G1 ILE 85 HG12 0.03 -0.00 -0.19 -0.04 1.49 1.29 3it5G1 ILE 85 HG13 0.03 -0.09 -0.26 -0.04 1.21 0.85 3it5G1 ILE 85 HG23 0.01 0.03 -0.10 -0.04 0.93 0.84 3it5G1 ILE 85 HD13 0.05 -0.02 -0.29 -0.04 0.88 0.58 3it5G1 GLN 86 H -0.01 0.68 0.32 -0.55 8.47 8.91 3it5G1 GLN 86 HA -0.01 0.18 0.91 -0.75 4.36 4.69 3it5G1 GLN 86 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.15 3it5G1 GLN 86 HB3 -0.01 0.07 -0.09 -0.04 2.02 1.95 3it5G1 GLN 86 HG2 -0.02 0.02 -0.38 -0.04 2.40 1.98 3it5G1 GLN 86 HG3 -0.01 0.01 -0.22 -0.04 2.39 2.13 3it5G1 GLN 86 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3it5G1 GLN 86 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 3it5G1 VAL 87 H -0.01 0.05 0.06 -0.55 8.24 7.79 3it5G1 VAL 87 HA -0.01 0.19 0.82 -0.75 4.13 4.38 3it5G1 VAL 87 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 3it5G1 VAL 87 HG13 -0.03 0.03 -0.02 -0.04 0.97 0.91 3it5G1 VAL 87 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 3it5G1 SER 88 H -0.00 0.16 0.12 -0.55 8.46 8.20 3it5G1 SER 88 HA 0.01 0.19 0.82 -0.75 4.49 4.76 3it5G1 SER 88 HB2 0.00 0.03 -0.05 -0.04 3.95 3.89 3it5G1 SER 88 HB3 0.00 -0.01 0.08 -0.04 3.93 3.97 3it5G1 ASN 89 H 0.01 0.15 0.12 -0.55 8.53 8.26 3it5G1 ASN 89 HA 0.02 0.02 0.46 -0.75 4.76 4.51 3it5G1 ASN 89 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 3it5G1 ASN 89 HB3 0.01 0.07 0.04 -0.04 2.79 2.87 3it5G1 ASN 89 HD21 0.02 0.12 0.06 -0.04 7.03 7.19 3it5G1 ASN 89 HD22 0.01 0.01 0.07 -0.04 7.74 7.79 3it5G1 GLY 90 H 0.01 0.68 0.40 -0.55 8.43 8.98 3it5G1 GLY 90 HA2 0.01 0.01 0.39 -0.51 4.01 3.90 3it5G1 GLY 90 HA3 0.01 0.04 0.44 -0.51 4.01 3.99 3it5G1 GLN 91 H 0.01 0.28 -0.21 -0.55 8.47 8.00 3it5G1 GLN 91 HA 0.01 0.08 0.47 -0.75 4.36 4.17 3it5G1 GLN 91 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 3it5G1 GLN 91 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 3it5G1 GLN 91 HG2 0.00 0.14 -0.16 -0.04 2.40 2.33 3it5G1 GLN 91 HG3 0.00 -0.00 0.07 -0.04 2.39 2.42 3it5G1 GLN 91 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 3it5G1 GLN 91 HE22 -0.00 0.08 0.01 -0.04 7.69 7.74 3it5G1 GLN 92 H 0.01 0.15 0.23 -0.55 8.47 8.31 3it5G1 GLN 92 HA 0.02 0.30 1.07 -0.75 4.36 4.99 3it5G1 GLN 92 HB2 0.01 -0.04 0.20 -0.04 2.15 2.28 3it5G1 GLN 92 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 3it5G1 GLN 92 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 3it5G1 GLN 92 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 3it5G1 GLN 92 HE21 0.01 -0.06 -0.11 -0.04 6.97 6.76 3it5G1 GLN 92 HE22 0.01 -0.02 0.00 -0.04 7.69 7.63 3it5G1 VAL 93 H 0.03 0.57 0.33 -0.55 8.24 8.62 3it5G1 VAL 93 HA 0.01 0.17 0.86 -0.75 4.13 4.42 3it5G1 VAL 93 HB -0.02 0.01 0.07 -0.04 2.12 2.14 3it5G1 VAL 93 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.68 3it5G1 VAL 93 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.71 3it5G1 SER 94 H 0.00 0.20 0.14 -0.55 8.46 8.26 3it5G1 SER 94 HA 0.05 0.05 0.74 -0.75 4.49 4.58 3it5G1 SER 94 HB2 0.01 0.04 0.00 -0.04 3.95 3.96 3it5G1 SER 94 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 3it5G1 ALA 95 H 0.04 0.07 -0.10 -0.55 8.40 7.86 3it5G1 ALA 95 HA -0.02 0.16 -0.03 -0.75 4.34 3.71 3it5G1 ALA 95 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 3it5G1 ASP 96 H -0.07 0.69 0.05 -0.55 8.40 8.53 3it5G1 ASP 96 HA -0.09 0.03 0.17 -0.75 4.63 3.98 3it5G1 ASP 96 HB2 -0.05 -0.05 -0.44 -0.04 2.71 2.13 3it5G1 ASP 96 HB3 -0.03 0.08 0.05 -0.04 2.70 2.75 3it5G1 THR 97 H -0.04 0.53 -0.62 -0.55 8.28 7.61 3it5G1 THR 97 HA -0.03 0.01 0.47 -0.75 4.39 4.09 3it5G1 THR 97 HB -0.04 -0.04 0.08 -0.04 4.32 4.28 3it5G1 THR 97 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.17 3it5G1 LYS 98 H -0.03 0.10 0.18 -0.55 8.42 8.11 3it5G1 LYS 98 HA -0.05 0.13 0.46 -0.75 4.32 4.10 3it5G1 LYS 98 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 3it5G1 LYS 98 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.80 3it5G1 LYS 98 HG2 -0.02 -0.04 -0.30 -0.04 1.46 1.06 3it5G1 LYS 98 HG3 -0.01 0.14 0.13 -0.04 1.46 1.68 3it5G1 LYS 98 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 3it5G1 LYS 98 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3it5G1 LYS 98 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.84 3it5G1 LYS 98 HE3 0.00 0.16 -0.11 -0.04 2.99 3.00 3it5G1 LEU 99 H -0.06 0.65 0.31 -0.55 8.37 8.72 3it5G1 LEU 99 HA -0.07 0.12 0.80 -0.75 4.35 4.44 3it5G1 LEU 99 HB2 -0.14 0.03 -0.16 -0.04 1.64 1.34 3it5G1 LEU 99 HB3 -0.13 -0.07 -0.09 -0.04 1.64 1.31 3it5G1 LEU 99 HG -0.25 -0.01 -0.28 -0.04 1.64 1.05 3it5G1 LEU 99 HD13 -0.85 -0.01 -0.28 -0.04 0.93 -0.26 3it5G1 LEU 99 HD23 -0.15 0.02 -0.21 -0.04 0.89 0.51 3it5G1 GLY 100 H -0.00 0.40 0.23 -0.55 8.43 8.51 3it5G1 GLY 100 HA2 -0.01 0.13 0.29 -0.51 4.01 3.92 3it5G1 GLY 100 HA3 0.01 0.12 0.42 -0.51 4.01 4.05 3it5G1 VAL 101 H -0.00 0.57 0.17 -0.55 8.24 8.42 3it5G1 VAL 101 HA 0.03 0.15 0.90 -0.75 4.13 4.46 3it5G1 VAL 101 HB -0.30 0.02 -0.08 -0.04 2.12 1.72 3it5G1 VAL 101 HG13 -0.09 -0.01 -0.33 -0.04 0.97 0.50 3it5G1 VAL 101 HG23 -0.12 0.03 -0.31 -0.04 0.95 0.51 3it5G1 TYR 102 H -0.20 0.24 0.14 -0.55 8.29 7.92 3it5G1 TYR 102 HA 0.05 0.22 0.81 -0.75 4.56 4.89 3it5G1 TYR 102 HB2 -0.05 0.19 -0.27 -0.04 3.06 2.89 3it5G1 TYR 102 HB3 0.07 -0.04 -0.02 -0.04 2.98 2.94 3it5G1 TYR 102 HD2 -0.14 0.11 -0.22 -0.04 7.15 6.86 3it5G1 TYR 102 HE2 -1.24 0.07 -0.09 -0.04 6.85 5.55 3it5G1 ALA 103 H 0.15 0.97 0.22 -0.55 8.40 9.19 3it5G1 ALA 103 HA 0.02 -0.07 0.08 -0.75 4.34 3.62 3it5G1 ALA 103 HB3 0.09 0.02 -0.10 -0.04 1.41 1.38 3it5G1 GLY 104 H 0.01 0.08 0.13 -0.55 8.43 8.11 3it5G1 GLY 104 HA2 0.07 0.22 0.62 -0.51 4.01 4.40 3it5G1 GLY 104 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 3it5G1 ASN 105 H 0.12 0.07 -0.05 -0.55 8.53 8.13 3it5G1 ASN 105 HA 0.20 0.22 0.80 -0.75 4.76 5.23 3it5G1 ASN 105 HB2 -0.03 -0.00 0.02 -0.04 2.88 2.83 3it5G1 ASN 105 HB3 -0.13 -0.09 0.06 -0.04 2.79 2.59 3it5G1 ASN 105 HD21 0.02 0.10 -0.05 -0.04 7.03 7.06 3it5G1 ASN 105 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 3it5G1 ILE 106 H -0.77 0.21 0.11 -0.55 8.25 7.25 3it5G1 ILE 106 HA -1.09 0.12 0.11 -0.75 4.18 2.57 3it5G1 ILE 106 HB -2.08 0.04 0.05 -0.04 1.89 -0.14 3it5G1 ILE 106 HG12 -0.34 0.04 -0.15 -0.04 1.49 1.00 3it5G1 ILE 106 HG13 -0.54 -0.02 -0.04 -0.04 1.21 0.57 3it5G1 ILE 106 HG23 -0.46 0.02 -0.03 -0.04 0.93 0.41 3it5G1 ILE 106 HD13 -0.22 0.02 -0.04 -0.04 0.88 0.61 3it5G1 ASN 107 H -0.27 0.08 -0.07 -0.55 8.53 7.72 3it5G1 ASN 107 HA -0.12 0.16 0.27 -0.75 4.76 4.30 3it5G1 ASN 107 HB2 -0.10 -0.04 -0.01 -0.04 2.88 2.69 3it5G1 ASN 107 HB3 -0.07 0.09 -0.03 -0.04 2.79 2.74 3it5G1 ASN 107 HD21 -0.08 0.02 -0.02 -0.04 7.03 6.91 3it5G1 ASN 107 HD22 -0.07 0.05 -0.02 -0.04 7.74 7.66 3it5G1 THR 108 H -0.11 0.02 -0.35 -0.55 8.28 7.30 3it5G1 THR 108 HA -0.03 0.11 0.50 -0.75 4.39 4.21 3it5G1 THR 108 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 3it5G1 THR 108 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.20 3it5G1 ALA 109 H -0.05 0.37 -0.06 -0.55 8.40 8.11 3it5G1 ALA 109 HA 0.04 0.02 0.46 -0.75 4.34 4.10 3it5G1 ALA 109 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 3it5G1 LEU 110 H -0.06 0.50 -0.40 -0.55 8.37 7.86 3it5G1 LEU 110 HA 0.08 0.17 0.71 -0.75 4.35 4.55 3it5G1 LEU 110 HB2 -0.02 0.08 -0.04 -0.04 1.64 1.62 3it5G1 LEU 110 HB3 0.08 -0.05 -0.05 -0.04 1.64 1.58 3it5G1 LEU 110 HG 0.03 -0.06 -0.25 -0.04 1.64 1.32 3it5G1 LEU 110 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 3it5G1 LEU 110 HD23 0.29 0.01 -0.49 -0.04 0.89 0.65 3it5G1 CYS 111 H -0.03 0.42 -0.50 -0.55 8.50 7.83 3it5G1 CYS 111 HA 0.01 0.12 0.29 -0.75 4.58 4.25 3it5G1 CYS 111 HB2 0.01 -0.07 0.14 -0.04 2.97 3.01 3it5G1 CYS 111 HB3 -0.01 0.16 0.22 -0.04 2.97 3.30 3it5G1 GLU 112 H 0.18 -0.03 -0.59 -0.55 8.60 7.62 3it5G1 GLU 112 HA 0.09 0.20 0.98 -0.75 4.29 4.81 3it5G1 GLU 112 HB2 0.36 -0.03 0.03 -0.04 2.09 2.40 3it5G1 GLU 112 HB3 0.12 0.01 -0.05 -0.04 1.99 2.03 3it5G1 GLU 112 HG2 0.10 0.09 0.01 -0.04 2.34 2.50 3it5G1 GLU 112 HG3 0.17 -0.14 -0.17 -0.04 2.34 2.16 3it5G1 GLY 113 H 0.30 0.10 0.08 -0.55 8.43 8.36 3it5G1 GLY 113 HA2 0.10 0.11 0.30 -0.51 4.01 4.01 3it5G1 GLY 113 HA3 0.09 0.06 0.55 -0.51 4.01 4.19 3it5G1 GLY 114 H 0.08 0.14 0.17 -0.55 8.43 8.27 3it5G1 GLY 114 HA2 0.09 0.01 0.34 -0.51 4.01 3.94 3it5G1 GLY 114 HA3 0.16 0.16 0.82 -0.51 4.01 4.64 3it5G1 SER 115 H 0.20 0.34 0.21 -0.55 8.46 8.66 3it5G1 SER 115 HA 0.11 0.11 0.74 -0.75 4.49 4.70 3it5G1 SER 115 HB2 0.08 0.06 -0.13 -0.04 3.95 3.91 3it5G1 SER 115 HB3 0.09 -0.02 -0.07 -0.04 3.93 3.89 3it5G1 SER 116 H 0.17 0.26 0.15 -0.55 8.46 8.49 3it5G1 SER 116 HA 0.26 0.19 0.78 -0.75 4.49 4.97 3it5G1 SER 116 HB2 -0.10 0.11 -0.15 -0.04 3.95 3.77 3it5G1 SER 116 HB3 0.33 -0.04 -0.07 -0.04 3.93 4.10 3it5G1 THR 117 H 0.27 0.21 0.12 -0.55 8.28 8.34 3it5G1 THR 117 HA 0.14 0.17 0.78 -0.75 4.39 4.73 3it5G1 THR 117 HB -0.00 0.03 0.10 -0.04 4.32 4.40 3it5G1 THR 117 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.06 3it5G1 GLY 118 H 0.02 0.05 -0.09 -0.55 8.43 7.87 3it5G1 GLY 118 HA2 -2.11 -0.06 0.24 -0.51 4.01 1.57 3it5G1 GLY 118 HA3 -0.55 0.30 0.43 -0.51 4.01 3.68 3it5G1 PRO 119 HA -0.31 0.04 0.31 -0.51 4.44 3.97 3it5G1 PRO 119 HB2 -0.12 -0.07 0.06 -0.04 2.28 2.11 3it5G1 PRO 119 HB3 0.01 0.17 0.00 -0.04 2.02 2.16 3it5G1 PRO 119 HG2 -0.19 0.12 -0.14 -0.04 2.03 1.78 3it5G1 PRO 119 HG3 -0.13 -0.01 -0.03 -0.04 2.03 1.81 3it5G1 PRO 119 HD2 -0.61 0.53 -0.15 -0.04 3.68 3.41 3it5G1 PRO 119 HD3 -1.93 -0.08 -0.04 -0.04 3.65 1.57 3it5G1 HIS 120 H -0.43 0.26 0.27 -0.55 8.41 7.96 3it5G1 HIS 120 HA -1.27 0.03 0.57 -0.75 4.63 3.20 3it5G1 HIS 120 HB2 -0.80 0.01 -0.01 -0.04 3.26 2.42 3it5G1 HIS 120 HB3 -1.19 0.06 -0.17 -0.04 3.20 1.86 3it5G1 HIS 120 HD2 0.29 0.15 -0.44 -0.04 6.97 6.93 3it5G1 HIS 120 HE1 0.04 -0.28 0.10 -0.04 7.75 7.58 3it5G1 LEU 121 H -0.62 0.55 0.37 -0.55 8.37 8.12 3it5G1 LEU 121 HA 0.20 0.23 0.88 -0.75 4.35 4.90 3it5G1 LEU 121 HB2 0.37 -0.05 0.08 -0.04 1.64 2.00 3it5G1 LEU 121 HB3 0.23 0.01 0.17 -0.04 1.64 2.00 3it5G1 LEU 121 HG 0.28 -0.03 -0.42 -0.04 1.64 1.42 3it5G1 LEU 121 HD13 0.40 0.02 -0.05 -0.04 0.93 1.27 3it5G1 LEU 121 HD23 0.42 -0.01 -0.08 -0.04 0.89 1.18 3it5G1 HIS 122 H 0.36 0.65 0.28 -0.55 8.41 9.15 3it5G1 HIS 122 HA 0.37 0.11 0.84 -0.75 4.63 5.19 3it5G1 HIS 122 HB2 0.53 0.03 -0.01 -0.04 3.26 3.77 3it5G1 HIS 122 HB3 0.14 -0.10 0.16 -0.04 3.20 3.35 3it5G1 HIS 122 HD2 0.08 -0.11 -0.07 -0.04 6.97 6.82 3it5G1 HIS 122 HE1 0.22 0.05 -0.15 -0.04 7.75 7.83 3it5G1 PHE 123 H -0.04 0.61 0.25 -0.55 8.34 8.61 3it5G1 PHE 123 HA -0.32 0.28 0.97 -0.75 4.62 4.80 3it5G1 PHE 123 HB2 -0.23 -0.07 -0.02 -0.04 3.15 2.78 3it5G1 PHE 123 HB3 -0.77 0.14 0.17 -0.04 3.06 2.55 3it5G1 PHE 123 HD2 -0.94 -0.02 -0.02 -0.04 7.28 6.26 3it5G1 PHE 123 HE2 -0.23 -0.05 -0.04 -0.04 7.38 7.01 3it5G1 PHE 123 HZ 0.17 -0.01 -0.02 -0.04 7.32 7.42 3it5G1 SER 124 H -0.87 0.38 0.42 -0.55 8.46 7.85 3it5G1 SER 124 HA -0.38 0.31 1.02 -0.75 4.49 4.69 3it5G1 SER 124 HB2 0.01 -0.10 -0.04 -0.04 3.95 3.78 3it5G1 SER 124 HB3 0.13 0.03 -0.02 -0.04 3.93 4.02 3it5G1 LEU 125 H -0.07 0.58 0.37 -0.55 8.37 8.71 3it5G1 LEU 125 HA -0.08 0.21 1.10 -0.75 4.35 4.83 3it5G1 LEU 125 HB2 0.05 -0.03 0.07 -0.04 1.64 1.68 3it5G1 LEU 125 HB3 0.09 0.11 0.15 -0.04 1.64 1.95 3it5G1 LEU 125 HG 0.34 -0.05 -0.15 -0.04 1.64 1.74 3it5G1 LEU 125 HD13 0.04 0.02 0.07 -0.04 0.93 1.02 3it5G1 LEU 125 HD23 0.06 0.03 -0.10 -0.04 0.89 0.84 3it5G1 LEU 126 H 0.10 0.70 0.37 -0.55 8.37 8.99 3it5G1 LEU 126 HA -0.01 0.12 0.72 -0.75 4.35 4.42 3it5G1 LEU 126 HB2 -0.15 -0.09 -0.21 -0.04 1.64 1.15 3it5G1 LEU 126 HB3 -0.28 0.00 -0.47 -0.04 1.64 0.85 3it5G1 LEU 126 HG -0.65 0.12 -0.55 -0.04 1.64 0.52 3it5G1 LEU 126 HD13 -0.24 0.01 -0.42 -0.04 0.93 0.23 3it5G1 LEU 126 HD23 -1.20 -0.03 -0.39 -0.04 0.89 -0.76 3it5G1 TYR 127 H 0.00 0.58 0.21 -0.55 8.29 8.53 3it5G1 TYR 127 HA -0.41 0.25 0.91 -0.75 4.56 4.55 3it5G1 TYR 127 HB2 -1.19 0.02 0.02 -0.04 3.06 1.86 3it5G1 TYR 127 HB3 -0.41 -0.00 0.11 -0.04 2.98 2.64 3it5G1 TYR 127 HD2 -1.06 -0.03 -0.15 -0.04 7.15 5.87 3it5G1 TYR 127 HE2 -0.46 0.06 -0.03 -0.04 6.85 6.38 3it5G1 ASN 128 H -0.67 0.74 0.23 -0.55 8.53 8.28 3it5G1 ASN 128 HA -0.37 0.04 0.35 -0.75 4.76 4.03 3it5G1 ASN 128 HB2 -0.50 0.09 -0.04 -0.04 2.88 2.39 3it5G1 ASN 128 HB3 -0.30 -0.01 0.21 -0.04 2.79 2.65 3it5G1 ASN 128 HD21 -0.52 0.03 0.01 -0.04 7.03 6.51 3it5G1 ASN 128 HD22 -0.51 -0.00 -0.04 -0.04 7.74 7.16 3it5G1 GLY 129 H -0.19 0.13 -0.21 -0.55 8.43 7.61 3it5G1 GLY 129 HA2 -0.17 -0.02 0.15 -0.51 4.01 3.45 3it5G1 GLY 129 HA3 -0.13 0.06 0.28 -0.51 4.01 3.71 3it5G1 ALA 130 H -0.17 0.33 -0.90 -0.55 8.40 7.11 3it5G1 ALA 130 HA -0.06 0.10 0.90 -0.75 4.34 4.52 3it5G1 ALA 130 HB3 -0.04 0.06 0.03 -0.04 1.41 1.42 3it5G1 PHE 131 H 0.15 0.12 0.12 -0.55 8.34 8.19 3it5G1 PHE 131 HA -0.00 0.20 0.57 -0.75 4.62 4.63 3it5G1 PHE 131 HB2 -0.01 -0.04 0.19 -0.04 3.15 3.25 3it5G1 PHE 131 HB3 -0.02 -0.02 0.03 -0.04 3.06 3.01 3it5G1 PHE 131 HD2 -0.03 0.06 0.02 -0.04 7.28 7.29 3it5G1 PHE 131 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.22 3it5G1 PHE 131 HZ -0.03 0.00 -0.10 -0.04 7.32 7.15 3it5G1 VAL 132 H 0.12 0.46 0.28 -0.55 8.24 8.55 3it5G1 VAL 132 HA 0.06 0.12 0.93 -0.75 4.13 4.48 3it5G1 VAL 132 HB 0.11 0.02 0.00 -0.04 2.12 2.21 3it5G1 VAL 132 HG13 0.05 0.05 -0.15 -0.04 0.97 0.88 3it5G1 VAL 132 HG23 0.25 -0.00 -0.14 -0.04 0.95 1.01 3it5G1 SER 133 H -0.01 0.09 0.06 -0.55 8.46 8.06 3it5G1 SER 133 HA -0.03 -0.04 -0.16 -0.75 4.49 3.50 3it5G1 SER 133 HB2 -0.18 -0.09 0.07 -0.04 3.95 3.71 3it5G1 SER 133 HB3 -0.03 0.10 0.07 -0.04 3.93 4.02 3it5G1 LEU 134 H 0.06 0.57 0.26 -0.55 8.37 8.71 3it5G1 LEU 134 HA 0.11 0.14 0.54 -0.75 4.35 4.38 3it5G1 LEU 134 HB2 0.14 0.02 0.11 -0.04 1.64 1.87 3it5G1 LEU 134 HB3 0.22 -0.03 -0.05 -0.04 1.64 1.73 3it5G1 LEU 134 HG 0.14 0.01 -0.11 -0.04 1.64 1.64 3it5G1 LEU 134 HD13 0.31 -0.02 -0.34 -0.04 0.93 0.83 3it5G1 LEU 134 HD23 0.44 0.00 -0.07 -0.04 0.89 1.23 3it5G1 GLN 135 H 0.04 -0.06 -0.17 -0.55 8.47 7.74 3it5G1 GLN 135 HA -0.01 0.02 0.32 -0.75 4.36 3.94 3it5G1 GLN 135 HB2 0.03 -0.07 0.13 -0.04 2.15 2.19 3it5G1 GLN 135 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 3it5G1 GLN 135 HG2 0.01 -0.01 0.01 -0.04 2.40 2.36 3it5G1 GLN 135 HG3 -0.01 0.08 -0.14 -0.04 2.39 2.28 3it5G1 GLN 135 HE21 -0.07 0.05 0.13 -0.04 6.97 7.03 3it5G1 GLN 135 HE22 -0.03 0.00 0.05 -0.04 7.69 7.68 3it5G1 GLY 136 H -0.04 0.44 0.32 -0.55 8.43 8.61 3it5G1 GLY 136 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 3it5G1 GLY 136 HA3 -0.03 0.01 0.46 -0.51 4.01 3.94 3it5G1 ALA 137 H -0.04 0.52 -0.19 -0.55 8.40 8.14 3it5G1 ALA 137 HA -0.24 0.11 0.76 -0.75 4.34 4.22 3it5G1 ALA 137 HB3 -0.23 -0.00 0.07 -0.04 1.41 1.20 3it5G1 SER 138 H -0.36 0.21 0.15 -0.55 8.46 7.92 3it5G1 SER 138 HA -0.07 0.29 0.99 -0.75 4.49 4.94 3it5G1 SER 138 HB2 -0.16 -0.00 0.06 -0.04 3.95 3.80 3it5G1 SER 138 HB3 -0.09 0.15 -0.21 -0.04 3.93 3.75 3it5G1 PHE 139 H 0.20 0.70 0.03 -0.55 8.34 8.71 3it5G1 PHE 139 HA 0.00 0.12 0.48 -0.75 4.62 4.46 3it5G1 PHE 139 HB2 0.08 0.01 0.07 -0.04 3.15 3.27 3it5G1 PHE 139 HB3 -0.07 -0.12 -0.28 -0.04 3.06 2.55 3it5G1 PHE 139 HD2 0.21 0.10 -0.22 -0.04 7.28 7.33 3it5G1 PHE 139 HE2 0.40 -0.02 -0.14 -0.04 7.38 7.58 3it5G1 PHE 139 HZ 0.36 -0.02 -0.14 -0.04 7.32 7.49 3it5G1 GLY 140 H 0.00 0.61 0.14 -0.55 8.43 8.64 3it5G1 GLY 140 HA2 -0.05 -0.11 0.47 -0.51 4.01 3.81 3it5G1 GLY 140 HA3 -0.04 0.14 0.64 -0.51 4.01 4.24 3it5G1 PRO 141 HA -0.15 0.15 0.64 -0.51 4.44 4.57 3it5G1 PRO 141 HB2 -0.37 -0.23 0.12 -0.04 2.28 1.76 3it5G1 PRO 141 HB3 -0.22 0.04 0.10 -0.04 2.02 1.90 3it5G1 PRO 141 HG2 -1.14 0.06 0.05 -0.04 2.03 0.96 3it5G1 PRO 141 HG3 -0.35 0.04 0.06 -0.04 2.03 1.74 3it5G1 PRO 141 HD2 -0.23 0.21 0.34 -0.04 3.68 3.95 3it5G1 PRO 141 HD3 -0.16 0.14 0.13 -0.04 3.65 3.72 3it5G1 TYR 142 H -0.02 0.60 -0.19 -0.55 8.29 8.12 3it5G1 TYR 142 HA 0.05 0.15 0.39 -0.75 4.56 4.40 3it5G1 TYR 142 HB2 0.15 0.05 0.16 -0.04 3.06 3.37 3it5G1 TYR 142 HB3 0.29 -0.04 -0.15 -0.04 2.98 3.04 3it5G1 TYR 142 HD2 -0.12 0.10 -0.05 -0.04 7.15 7.04 3it5G1 TYR 142 HE2 -0.57 0.02 0.08 -0.04 6.85 6.33 3it5G1 ARG 143 H 0.19 0.62 0.32 -0.55 8.46 9.04 3it5G1 ARG 143 HA 0.10 0.24 0.85 -0.75 4.34 4.78 3it5G1 ARG 143 HB2 0.10 -0.01 0.04 -0.04 1.90 1.99 3it5G1 ARG 143 HB3 0.21 -0.05 0.13 -0.04 1.80 2.05 3it5G1 ARG 143 HG2 0.03 -0.00 -0.25 -0.04 1.67 1.41 3it5G1 ARG 143 HG3 0.00 0.12 -0.29 -0.04 1.67 1.45 3it5G1 ARG 143 HD2 0.06 -0.06 -0.03 -0.04 3.22 3.14 3it5G1 ARG 143 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 3it5G1 ILE 144 H 0.06 0.77 0.28 -0.55 8.25 8.81 3it5G1 ILE 144 HA -0.41 0.19 0.68 -0.75 4.18 3.89 3it5G1 ILE 144 HB 0.12 0.03 -0.00 -0.04 1.89 1.99 3it5G1 ILE 144 HG12 -0.19 -0.13 -0.31 -0.04 1.49 0.81 3it5G1 ILE 144 HG13 -0.99 0.11 -0.07 -0.04 1.21 0.23 3it5G1 ILE 144 HG23 0.10 0.00 -0.03 -0.04 0.93 0.96 3it5G1 ILE 144 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.74 3it5G1 ASN 145 H -0.59 0.76 0.35 -0.55 8.53 8.51 3it5G1 ASN 145 HA -0.22 0.01 0.90 -0.75 4.76 4.70 3it5G1 ASN 145 HB2 -0.67 -0.03 0.01 -0.04 2.88 2.15 3it5G1 ASN 145 HB3 -1.35 -0.01 0.15 -0.04 2.79 1.55 3it5G1 ASN 145 HD21 -0.08 -0.14 0.04 -0.04 7.03 6.81 3it5G1 ASN 145 HD22 -0.33 0.70 0.04 -0.04 7.74 8.11 3it5G1 VAL 146 H -0.06 0.04 0.08 -0.55 8.24 7.75 3it5G1 VAL 146 HA 0.22 0.00 0.57 -0.75 4.13 4.17 3it5G1 VAL 146 HB 0.10 0.00 0.13 -0.04 2.12 2.31 3it5G1 VAL 146 HG13 0.16 0.05 -0.00 -0.04 0.97 1.14 3it5G1 VAL 146 HG23 0.10 -0.01 0.00 -0.04 0.95 1.00 3it5G1 GLY 147 H 0.04 0.05 0.14 -0.55 8.43 8.11 3it5G1 GLY 147 HA2 0.06 0.18 0.37 -0.51 4.01 4.11 3it5G1 GLY 147 HA3 0.02 -0.03 0.31 -0.51 4.01 3.80 3it5G1 THR 148 H 0.02 0.08 0.07 -0.55 8.28 7.91 3it5G1 THR 148 HA 0.16 0.25 0.85 -0.75 4.39 4.90 3it5G1 THR 148 HB 0.08 0.02 0.20 -0.04 4.32 4.58 3it5G1 THR 148 HG23 0.08 0.02 -0.12 -0.04 1.22 1.16 3it5G1 SER 149 H -0.17 0.29 -0.11 -0.55 8.46 7.92 3it5G1 SER 149 HA 0.13 0.07 0.30 -0.75 4.49 4.24 3it5G1 SER 149 HB2 0.04 0.03 0.13 -0.04 3.95 4.12 3it5G1 SER 149 HB3 0.05 0.25 0.28 -0.04 3.93 4.47 3it5G1 ASN 150 H 0.05 0.18 0.12 -0.55 8.53 8.34 3it5G1 ASN 150 HA -0.38 0.01 0.59 -0.75 4.76 4.22 3it5G1 ASN 150 HB2 0.14 0.04 0.20 -0.04 2.88 3.22 3it5G1 ASN 150 HB3 0.02 0.13 0.05 -0.04 2.79 2.94 3it5G1 ASN 150 HD21 0.32 0.39 -0.27 -0.04 7.03 7.42 3it5G1 ASN 150 HD22 0.22 0.04 0.03 -0.04 7.74 7.99 3it5G1 TYR 151 H -0.34 0.53 0.30 -0.55 8.29 8.22 3it5G1 TYR 151 HA -0.10 0.18 0.11 -0.75 4.56 3.99 3it5G1 TYR 151 HB2 -0.08 0.17 0.08 -0.04 3.06 3.19 3it5G1 TYR 151 HB3 -0.11 -0.07 0.14 -0.04 2.98 2.89 3it5G1 TYR 151 HD2 -0.17 0.06 -0.19 -0.04 7.15 6.81 3it5G1 TYR 151 HE2 -0.36 0.09 0.00 -0.04 6.85 6.54 3it5G1 ASP 152 H -0.13 0.43 -0.55 -0.55 8.40 7.60 3it5G1 ASP 152 HA -0.01 -0.01 0.42 -0.75 4.63 4.27 3it5G1 ASP 152 HB2 -0.05 0.07 -0.01 -0.04 2.71 2.68 3it5G1 ASP 152 HB3 -0.11 -0.04 0.18 -0.04 2.70 2.68 3it5G1 ASN 153 H 0.02 0.11 0.25 -0.55 8.53 8.36 3it5G1 ASN 153 HA 0.02 0.19 0.88 -0.75 4.76 5.10 3it5G1 ASN 153 HB2 0.13 -0.01 0.16 -0.04 2.88 3.12 3it5G1 ASN 153 HB3 -0.03 0.01 0.01 -0.04 2.79 2.74 3it5G1 ASN 153 HD21 0.08 -0.01 0.03 -0.04 7.03 7.09 3it5G1 ASN 153 HD22 0.13 0.03 0.10 -0.04 7.74 7.95 3it5G1 ASP 154 H 0.08 0.02 0.04 -0.55 8.40 7.99 3it5G1 ASP 154 HA 0.10 0.14 0.70 -0.75 4.63 4.81 3it5G1 ASP 154 HB2 0.05 0.05 0.14 -0.04 2.71 2.91 3it5G1 ASP 154 HB3 0.07 -0.04 0.16 -0.04 2.70 2.85 3it5G1 CYS 155 H 0.11 0.17 0.21 -0.55 8.50 8.45 3it5G1 CYS 155 HA 0.22 0.54 0.18 -0.75 4.58 4.76 3it5G1 CYS 155 HB2 0.12 0.01 0.17 -0.04 2.97 3.22 3it5G1 CYS 155 HB3 0.07 -0.02 0.03 -0.04 2.97 3.00 3it5G1 ARG 156 H 0.10 -0.02 -0.39 -0.55 8.46 7.59 3it5G1 ARG 156 HA 0.07 0.15 0.58 -0.75 4.34 4.38 3it5G1 ARG 156 HB2 0.07 -0.03 -0.06 -0.04 1.90 1.84 3it5G1 ARG 156 HB3 0.05 0.04 0.06 -0.04 1.80 1.91 3it5G1 ARG 156 HG2 0.03 0.06 -0.02 -0.04 1.67 1.69 3it5G1 ARG 156 HG3 0.05 -0.12 -0.02 -0.04 1.67 1.54 3it5G1 ARG 156 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 3it5G1 ARG 156 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 3it5G1 ARG 157 H 0.17 0.34 -0.12 -0.55 8.46 8.29 3it5G1 ARG 157 HA 0.13 0.22 0.84 -0.75 4.34 4.78 3it5G1 ARG 157 HB2 0.09 -0.07 0.07 -0.04 1.90 1.96 3it5G1 ARG 157 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.80 3it5G1 ARG 157 HG2 0.07 0.11 -0.09 -0.04 1.67 1.73 3it5G1 ARG 157 HG3 0.08 -0.08 -0.30 -0.04 1.67 1.32 3it5G1 ARG 157 HD2 0.06 -0.12 -0.02 -0.04 3.22 3.10 3it5G1 ARG 157 HD3 0.06 0.04 -0.05 -0.04 3.22 3.23 3it5G1 TYR 158 H 0.21 0.48 0.07 -0.55 8.29 8.50 3it5G1 TYR 158 HA -0.20 0.57 0.88 -0.75 4.56 5.05 3it5G1 TYR 158 HB2 -0.06 -0.12 0.05 -0.04 3.06 2.89 3it5G1 TYR 158 HB3 0.01 -0.15 -0.05 -0.04 2.98 2.75 3it5G1 TYR 158 HD2 -0.07 -0.08 0.02 -0.04 7.15 6.98 3it5G1 TYR 158 HE2 -0.09 -0.00 -0.17 -0.04 6.85 6.54 3it5G1 TYR 159 H -0.90 0.57 0.30 -0.55 8.29 7.72 3it5G1 TYR 159 HA -0.44 0.05 0.42 -0.75 4.56 3.83 3it5G1 TYR 159 HB2 0.01 0.01 -0.02 -0.04 3.06 3.02 3it5G1 TYR 159 HB3 -0.05 0.13 -0.06 -0.04 2.98 2.96 3it5G1 TYR 159 HD2 0.03 0.01 -0.68 -0.04 7.15 6.46 3it5G1 TYR 159 HE2 -0.00 0.03 -0.26 -0.04 6.85 6.57 3it5G1 PHE 160 H 0.30 0.86 0.31 -0.55 8.34 9.25 3it5G1 PHE 160 HA 0.07 0.24 0.80 -0.75 4.62 4.98 3it5G1 PHE 160 HB2 -0.01 0.01 0.13 -0.04 3.15 3.23 3it5G1 PHE 160 HB3 0.09 -0.05 -0.11 -0.04 3.06 2.95 3it5G1 PHE 160 HD2 -0.05 0.07 -0.22 -0.04 7.28 7.03 3it5G1 PHE 160 HE2 -0.20 0.02 -0.14 -0.04 7.38 7.01 3it5G1 PHE 160 HZ -1.35 -0.03 -0.11 -0.04 7.32 5.79 3it5G1 TYR 161 H 0.38 0.83 0.19 -0.55 8.29 9.13 3it5G1 TYR 161 HA 0.27 0.17 0.91 -0.75 4.56 5.15 3it5G1 TYR 161 HB2 0.32 0.01 -0.03 -0.04 3.06 3.32 3it5G1 TYR 161 HB3 0.18 0.03 0.16 -0.04 2.98 3.31 3it5G1 TYR 161 HD2 0.07 -0.02 -0.15 -0.04 7.15 7.00 3it5G1 TYR 161 HE2 0.03 0.05 -0.15 -0.04 6.85 6.73 3it5G1 ASN 162 H 0.10 0.68 0.28 -0.55 8.53 9.04 3it5G1 ASN 162 HA -0.30 0.13 0.44 -0.75 4.76 4.28 3it5G1 ASN 162 HB2 -0.02 0.10 0.09 -0.04 2.88 3.00 3it5G1 ASN 162 HB3 -0.02 -0.14 0.26 -0.04 2.79 2.85 3it5G1 ASN 162 HD21 -0.17 0.03 0.00 -0.04 7.03 6.85 3it5G1 ASN 162 HD22 -0.01 0.07 0.00 -0.04 7.74 7.77 3it5G1 GLN 163 H -0.25 0.91 0.49 -0.55 8.47 9.07 3it5G1 GLN 163 HA -0.43 0.04 0.25 -0.75 4.36 3.47 3it5G1 GLN 163 HB2 -0.09 0.01 0.20 -0.04 2.15 2.24 3it5G1 GLN 163 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 3it5G1 GLN 163 HG2 0.23 -0.05 0.06 -0.04 2.40 2.60 3it5G1 GLN 163 HG3 0.06 0.18 0.22 -0.04 2.39 2.81 3it5G1 GLN 163 HE21 -0.02 -0.00 -0.12 -0.04 6.97 6.79 3it5G1 GLN 163 HE22 -0.02 0.27 -0.18 -0.04 7.69 7.72 3it5G1 SER 164 H -0.20 0.04 -0.18 -0.55 8.46 7.57 3it5G1 SER 164 HA -0.07 0.16 0.62 -0.75 4.49 4.45 3it5G1 SER 164 HB2 -0.07 0.03 0.05 -0.04 3.95 3.92 3it5G1 SER 164 HB3 -0.11 -0.01 0.08 -0.04 3.93 3.86 3it5G1 ALA 165 H -0.14 0.02 -0.07 -0.55 8.40 7.66 3it5G1 ALA 165 HA -0.04 0.17 0.59 -0.75 4.34 4.30 3it5G1 ALA 165 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 3it5G1 GLY 166 H -0.20 0.37 -0.20 -0.55 8.43 7.85 3it5G1 GLY 166 HA2 -0.10 0.03 0.20 -0.51 4.01 3.63 3it5G1 GLY 166 HA3 0.03 0.04 0.42 -0.51 4.01 4.00 3it5G1 THR 167 H -0.07 0.05 -0.16 -0.55 8.28 7.55 3it5G1 THR 167 HA 0.03 0.19 0.77 -0.75 4.39 4.63 3it5G1 THR 167 HB -0.08 0.04 -0.01 -0.04 4.32 4.23 3it5G1 THR 167 HG23 0.02 0.04 -0.14 -0.04 1.22 1.10 3it5G1 THR 168 H -0.01 0.19 0.15 -0.55 8.28 8.06 3it5G1 THR 168 HA 0.25 0.19 0.97 -0.75 4.39 5.05 3it5G1 THR 168 HB -0.06 -0.03 0.11 -0.04 4.32 4.30 3it5G1 THR 168 HG23 -0.27 0.00 -0.22 -0.04 1.22 0.68 3it5G1 HIS 169 H 0.42 0.75 0.34 -0.55 8.41 9.37 3it5G1 HIS 169 HA 0.10 0.13 0.86 -0.75 4.63 4.96 3it5G1 HIS 169 HB2 0.17 -0.01 0.16 -0.04 3.26 3.54 3it5G1 HIS 169 HB3 0.07 0.09 0.02 -0.04 3.20 3.33 3it5G1 HIS 169 HD2 0.19 0.14 -0.21 -0.04 6.97 7.04 3it5G1 HIS 169 HE1 0.15 -0.01 -0.03 -0.04 7.75 7.82 3it5G1 CYS 170 H 0.13 0.16 0.17 -0.55 8.50 8.41 3it5G1 CYS 170 HA 0.16 0.15 0.76 -0.75 4.58 4.91 3it5G1 CYS 170 HB2 0.11 0.07 0.05 -0.04 2.97 3.16 3it5G1 CYS 170 HB3 0.14 -0.05 0.17 -0.04 2.97 3.19 3it5G1 ALA 171 H 0.23 0.11 0.12 -0.55 8.40 8.31 3it5G1 ALA 171 HA 0.13 0.19 0.46 -0.75 4.34 4.38 3it5G1 ALA 171 HB3 0.11 -0.01 0.06 -0.04 1.41 1.53 3it5G1 PHE 172 H -0.31 0.70 0.25 -0.55 8.34 8.43 3it5G1 PHE 172 HA 0.06 -0.01 0.24 -0.75 4.62 4.15 3it5G1 PHE 172 HB2 -0.04 0.07 -0.18 -0.04 3.15 2.96 3it5G1 PHE 172 HB3 -0.08 -0.01 0.14 -0.04 3.06 3.07 3it5G1 PHE 172 HD2 -0.27 0.02 -0.10 -0.04 7.28 6.88 3it5G1 PHE 172 HE2 -1.08 -0.02 -0.02 -0.04 7.38 6.22 3it5G1 PHE 172 HZ -0.62 -0.03 -0.00 -0.04 7.32 6.63 3it5G1 ARG 173 H 0.11 0.29 -0.21 -0.55 8.46 8.09 3it5G1 ARG 173 HA 0.09 0.12 0.62 -0.75 4.34 4.42 3it5G1 ARG 173 HB2 0.11 0.06 -0.04 -0.04 1.90 1.99 3it5G1 ARG 173 HB3 0.08 -0.02 0.02 -0.04 1.80 1.84 3it5G1 ARG 173 HG2 0.08 -0.02 -0.01 -0.04 1.67 1.68 3it5G1 ARG 173 HG3 0.12 0.23 -0.54 -0.04 1.67 1.44 3it5G1 ARG 173 HD2 0.09 -0.15 -0.03 -0.04 3.22 3.09 3it5G1 ARG 173 HD3 0.05 -0.03 0.00 -0.04 3.22 3.20 3it5G1 PRO 174 HA 0.05 0.04 0.04 -0.51 4.44 4.06 3it5G1 PRO 174 HB2 0.10 -0.03 0.02 -0.04 2.28 2.33 3it5G1 PRO 174 HB3 0.08 0.04 -0.08 -0.04 2.02 2.02 3it5G1 PRO 174 HG2 0.03 0.01 0.04 -0.04 2.03 2.07 3it5G1 PRO 174 HG3 -0.01 0.09 -0.00 -0.04 2.03 2.07 3it5G1 PRO 174 HD2 0.06 0.08 0.15 -0.04 3.68 3.93 3it5G1 PRO 174 HD3 0.05 0.16 0.09 -0.04 3.65 3.92 3it5G1 LEU 175 H 0.06 0.65 0.23 -0.55 8.37 8.77 3it5G1 LEU 175 HA 0.08 0.08 0.86 -0.75 4.35 4.62 3it5G1 LEU 175 HB2 -0.06 0.12 0.11 -0.04 1.64 1.76 3it5G1 LEU 175 HB3 0.16 0.01 0.27 -0.04 1.64 2.04 3it5G1 LEU 175 HG -0.51 0.04 -0.17 -0.04 1.64 0.96 3it5G1 LEU 175 HD13 -0.81 -0.02 -0.00 -0.04 0.93 0.06 3it5G1 LEU 175 HD23 -0.92 -0.02 -0.04 -0.04 0.89 -0.13 3it5G1 TYR 176 H 0.26 0.15 0.09 -0.55 8.29 8.23 3it5G1 TYR 176 HA 0.21 0.12 0.37 -0.75 4.56 4.50 3it5G1 TYR 176 HB2 0.12 0.02 -0.00 -0.04 3.06 3.15 3it5G1 TYR 176 HB3 0.14 -0.03 0.02 -0.04 2.98 3.08 3it5G1 TYR 176 HD2 0.08 -0.02 -0.28 -0.04 7.15 6.88 3it5G1 TYR 176 HE2 -0.01 0.08 -0.17 -0.04 6.85 6.70 3it5G1 ASN 177 H -0.55 0.40 0.25 -0.55 8.53 8.08 3it5G1 ASN 177 HA -0.12 0.23 0.98 -0.75 4.76 5.09 3it5G1 ASN 177 HB2 -0.67 0.04 -0.01 -0.04 2.88 2.20 3it5G1 ASN 177 HB3 -0.35 0.09 0.16 -0.04 2.79 2.65 3it5G1 ASN 177 HD21 -0.42 0.02 0.01 -0.04 7.03 6.60 3it5G1 ASN 177 HD22 -0.62 0.19 -0.41 -0.04 7.74 6.86 3it5G1 PRO 178 HA -0.03 0.13 0.76 -0.51 4.44 4.79 3it5G1 PRO 178 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 3it5G1 PRO 178 HB3 0.17 0.00 0.03 -0.04 2.02 2.18 3it5G1 PRO 178 HG2 -0.07 0.06 -0.01 -0.04 2.03 1.97 3it5G1 PRO 178 HG3 0.01 0.00 0.02 -0.04 2.03 2.02 3it5G1 PRO 178 HD2 0.02 0.12 0.24 -0.04 3.68 4.02 3it5G1 PRO 178 HD3 0.20 0.33 0.13 -0.04 3.65 4.28 3it5G1 GLY 179 H -0.16 0.00 -0.23 -0.55 8.43 7.50 3it5G1 GLY 179 HA2 -0.12 0.01 0.27 -0.51 4.01 3.66 3it5G1 GLY 179 HA3 -0.07 0.10 0.56 -0.51 4.01 4.08 3it5G1 LEU 180 H -0.04 0.09 0.12 -0.55 8.37 7.99 3it5G1 LEU 180 HA -0.05 0.14 0.55 -0.75 4.35 4.25 3it5G1 LEU 180 HB2 -0.03 -0.06 0.05 -0.04 1.64 1.56 3it5G1 LEU 180 HB3 -0.03 0.16 -0.04 -0.04 1.64 1.68 3it5G1 LEU 180 HG -0.03 -0.13 -0.03 -0.04 1.64 1.41 3it5G1 LEU 180 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 3it5G1 LEU 180 HD23 -0.01 0.02 -0.48 -0.04 0.89 0.38 3it5G1 ALA 181 H -0.06 0.22 0.11 -0.55 8.40 8.12 3it5G1 ALA 181 HA -0.05 0.16 0.48 -0.75 4.34 4.18 3it5G1 ALA 181 HB3 -0.07 0.03 -0.07 -0.04 1.41 1.27