============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 3 0.900 38.186 31.578 -23.575 -99.200 -91.000 TYR 22 0.840 30.619 30.568 -2.670 -99.200 -91.000 TYR 23 0.840 25.449 26.098 3.167 -99.200 -91.000 HIS 27 0.900 26.281 16.536 -9.388 -99.200 -91.000 TRP 29 1.040 27.162 5.857 -6.870 -99.200 -91.000 TRP6 29 1.020 26.891 4.597 -4.883 -99.200 -91.000 HIS 31 0.900 19.691 9.382 -1.666 -99.200 -91.000 TYR 68 0.840 48.436 35.390 -5.435 -99.200 -91.000 PHE 72 1.000 33.706 37.937 -9.867 -99.200 -91.000 PHE 83 1.000 34.682 23.056 8.155 -99.200 -91.000 TRP 94 1.040 42.774 29.605 7.150 -99.200 -91.000 TRP6 94 1.020 41.164 30.337 5.583 -99.200 -91.000 TRP 95 1.040 38.480 22.521 5.441 -99.200 -91.000 TRP6 95 1.020 37.353 21.604 3.572 -99.200 -91.000 PHE 121 1.000 42.412 21.809 0.402 -99.200 -91.000 PHE 123 1.000 36.937 24.106 -5.267 -99.200 -91.000 HIS 128 0.900 28.431 16.768 -15.229 -99.200 -91.000 HIS 132 0.900 28.781 26.258 -14.294 -99.200 -91.000 TYR 134 0.840 33.609 23.906 -10.584 -99.200 -91.000 TYR 138 0.840 47.481 17.746 -0.431 -99.200 -91.000 HIS 141 0.900 57.282 21.022 1.077 -99.200 -91.000 TYR 151 0.840 41.831 14.524 -9.306 -99.200 -91.000 HIS 155 0.900 38.810 4.661 4.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i2aA1 GLY 0 HA2 -0.37 -0.15 0.18 -0.51 4.01 3.15 3i2aA1 GLY 0 HA3 -0.51 -0.01 0.11 -0.51 4.01 3.10 3i2aA1 SER 1 H -0.21 0.02 0.07 -0.55 8.46 7.80 3i2aA1 SER 1 HA -0.08 0.15 0.52 -0.75 4.49 4.31 3i2aA1 HIS 2 H 0.04 -0.01 0.03 -0.55 8.41 7.93 3i2aA1 HIS 2 HA 0.00 -0.07 0.42 -0.75 4.63 4.23 3i2aA1 HIS 2 HB2 0.01 0.41 -0.18 -0.04 3.26 3.47 3i2aA1 HIS 2 HB3 0.01 -0.21 -0.03 -0.04 3.20 2.93 3i2aA1 HIS 2 HD2 0.00 -0.05 0.02 -0.04 6.97 6.90 3i2aA1 HIS 2 HE1 0.01 0.04 -0.06 -0.04 7.75 7.70 3i2aA1 MET 3 H 0.07 0.16 0.15 -0.55 8.47 8.31 3i2aA1 MET 3 HA 0.02 0.12 0.45 -0.75 4.52 4.36 3i2aA1 MET 3 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 3i2aA1 MET 3 HB3 -0.01 -0.02 0.11 -0.04 2.03 2.08 3i2aA1 MET 3 HG2 -0.06 0.06 -0.15 -0.04 2.63 2.44 3i2aA1 MET 3 HG3 -0.08 0.01 0.06 -0.04 2.56 2.51 3i2aA1 MET 3 HE3 -0.04 0.01 -0.06 -0.04 2.10 1.97 3i2aA1 ASP 4 H 0.05 -0.03 -0.30 -0.55 8.40 7.57 3i2aA1 ASP 4 HA 0.01 0.12 0.36 -0.75 4.63 4.37 3i2aA1 ASP 4 HB2 0.04 0.06 -0.08 -0.04 2.71 2.70 3i2aA1 ASP 4 HB3 0.02 0.05 0.08 -0.04 2.70 2.82 3i2aA1 ASP 5 H 0.06 0.25 -0.76 -0.55 8.40 7.41 3i2aA1 ASP 5 HA 0.07 0.13 0.71 -0.75 4.63 4.79 3i2aA1 ASP 5 HB2 0.05 0.19 0.11 -0.04 2.71 3.02 3i2aA1 ASP 5 HB3 0.04 -0.11 0.11 -0.04 2.70 2.70 3i2aA1 ASP 6 H -0.00 0.26 -0.14 -0.55 8.40 7.96 3i2aA1 ASP 6 HA -0.02 0.06 0.59 -0.75 4.63 4.51 3i2aA1 ASP 6 HB2 -0.10 0.08 0.07 -0.04 2.71 2.72 3i2aA1 ASP 6 HB3 -0.09 0.05 -0.04 -0.04 2.70 2.58 3i2aA1 LEU 7 H -0.11 0.64 0.28 -0.55 8.37 8.63 3i2aA1 LEU 7 HA -0.15 0.07 0.40 -0.75 4.35 3.91 3i2aA1 LEU 7 HB2 -0.33 -0.08 0.07 -0.04 1.64 1.25 3i2aA1 LEU 7 HB3 -0.62 -0.01 -0.03 -0.04 1.64 0.95 3i2aA1 LEU 7 HG -0.20 0.24 -0.09 -0.04 1.64 1.54 3i2aA1 LEU 7 HD13 -0.56 -0.02 -0.11 -0.04 0.93 0.20 3i2aA1 LEU 7 HD23 -0.59 -0.00 -0.11 -0.04 0.89 0.14 3i2aA1 VAL 8 H -0.01 0.23 0.16 -0.55 8.24 8.07 3i2aA1 VAL 8 HA -0.18 0.15 0.73 -0.75 4.13 4.08 3i2aA1 VAL 8 HB -0.92 -0.01 -0.03 -0.04 2.12 1.12 3i2aA1 VAL 8 HG13 -0.24 0.05 -0.30 -0.04 0.97 0.44 3i2aA1 VAL 8 HG23 -0.32 0.05 -0.30 -0.04 0.95 0.34 3i2aA1 ASP 9 H -0.05 0.64 0.19 -0.55 8.40 8.63 3i2aA1 ASP 9 HA 0.02 0.21 0.85 -0.75 4.63 4.95 3i2aA1 ASP 9 HB2 0.15 0.03 0.15 -0.04 2.71 3.00 3i2aA1 ASP 9 HB3 0.13 0.04 -0.03 -0.04 2.70 2.81 3i2aA1 ALA 10 H 0.09 0.94 0.49 -0.55 8.40 9.37 3i2aA1 ALA 10 HA 0.06 0.07 0.44 -0.75 4.34 4.17 3i2aA1 ALA 10 HB3 0.07 -0.01 0.12 -0.04 1.41 1.55 3i2aA1 GLU 11 H 0.06 -0.06 -0.57 -0.55 8.60 7.47 3i2aA1 GLU 11 HA 0.04 0.26 0.88 -0.75 4.29 4.72 3i2aA1 GLU 11 HB2 0.04 -0.08 0.04 -0.04 2.09 2.04 3i2aA1 GLU 11 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 3i2aA1 GLU 11 HG2 0.03 0.06 0.01 -0.04 2.34 2.41 3i2aA1 GLU 11 HG3 0.05 -0.05 -0.15 -0.04 2.34 2.14 3i2aA1 GLY 12 H 0.04 0.66 -0.09 -0.55 8.43 8.49 3i2aA1 GLY 12 HA2 0.01 0.06 0.26 -0.51 4.01 3.84 3i2aA1 GLY 12 HA3 0.02 0.12 0.56 -0.51 4.01 4.20 3i2aA1 ASN 13 H -0.00 -0.06 -0.15 -0.55 8.53 7.78 3i2aA1 ASN 13 HA -0.06 0.23 0.96 -0.75 4.76 5.13 3i2aA1 ASN 13 HB2 0.03 -0.11 -0.01 -0.04 2.88 2.75 3i2aA1 ASN 13 HB3 0.01 0.09 -0.02 -0.04 2.79 2.83 3i2aA1 ASN 13 HD21 0.01 0.04 -0.07 -0.04 7.03 6.98 3i2aA1 ASN 13 HD22 0.02 -0.08 -0.06 -0.04 7.74 7.58 3i2aA1 LEU 14 H -0.17 0.11 0.12 -0.55 8.37 7.89 3i2aA1 LEU 14 HA -0.21 0.21 0.47 -0.75 4.35 4.07 3i2aA1 LEU 14 HB2 -0.60 -0.07 0.07 -0.04 1.64 1.00 3i2aA1 LEU 14 HB3 -0.65 0.09 -0.03 -0.04 1.64 1.00 3i2aA1 LEU 14 HG -0.37 -0.04 0.06 -0.04 1.64 1.26 3i2aA1 LEU 14 HD13 -1.19 -0.02 0.00 -0.04 0.93 -0.32 3i2aA1 LEU 14 HD23 -0.30 0.02 -0.05 -0.04 0.89 0.52 3i2aA1 VAL 15 H -0.15 0.71 0.18 -0.55 8.24 8.43 3i2aA1 VAL 15 HA -0.06 -0.00 0.42 -0.75 4.13 3.74 3i2aA1 VAL 15 HB -0.26 -0.01 0.03 -0.04 2.12 1.85 3i2aA1 VAL 15 HG13 -0.63 -0.00 -0.24 -0.04 0.97 0.06 3i2aA1 VAL 15 HG23 -0.46 -0.02 -0.36 -0.04 0.95 0.07 3i2aA1 GLU 16 H 0.35 0.09 0.15 -0.55 8.60 8.64 3i2aA1 GLU 16 HA 0.20 0.27 1.10 -0.75 4.29 5.11 3i2aA1 GLU 16 HB2 0.19 -0.10 0.12 -0.04 2.09 2.26 3i2aA1 GLU 16 HB3 0.08 0.13 0.04 -0.04 1.99 2.20 3i2aA1 GLU 16 HG2 0.30 0.04 -0.08 -0.04 2.34 2.56 3i2aA1 GLU 16 HG3 0.29 0.11 -0.15 -0.04 2.34 2.55 3i2aA1 ASN 17 H 0.01 0.64 0.25 -0.55 8.53 8.88 3i2aA1 ASN 17 HA 0.02 0.06 0.48 -0.75 4.76 4.57 3i2aA1 ASN 17 HB2 -0.00 -0.05 -0.14 -0.04 2.88 2.65 3i2aA1 ASN 17 HB3 -0.03 0.09 0.19 -0.04 2.79 3.00 3i2aA1 ASN 17 HD21 -0.00 0.47 0.17 -0.04 7.03 7.62 3i2aA1 ASN 17 HD22 -0.01 0.22 0.15 -0.04 7.74 8.06 3i2aA1 GLY 18 H 0.06 0.66 0.44 -0.55 8.43 9.05 3i2aA1 GLY 18 HA2 0.09 -0.06 0.29 -0.51 4.01 3.82 3i2aA1 GLY 18 HA3 0.05 0.07 0.54 -0.51 4.01 4.15 3i2aA1 GLY 19 H 0.13 0.51 -0.47 -0.55 8.43 8.06 3i2aA1 GLY 19 HA2 0.01 0.04 0.46 -0.51 4.01 4.00 3i2aA1 GLY 19 HA3 0.17 -0.04 0.30 -0.51 4.01 3.93 3i2aA1 THR 20 H -0.22 0.13 0.21 -0.55 8.28 7.85 3i2aA1 THR 20 HA -0.03 0.33 0.87 -0.75 4.39 4.81 3i2aA1 THR 20 HB -0.15 -0.06 -0.04 -0.04 4.32 4.03 3i2aA1 THR 20 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 3i2aA1 TYR 21 H 0.05 0.98 0.45 -0.55 8.29 9.22 3i2aA1 TYR 21 HA -0.19 0.05 1.07 -0.75 4.56 4.74 3i2aA1 TYR 21 HB2 -0.07 0.03 -0.07 -0.04 3.06 2.91 3i2aA1 TYR 21 HB3 -0.05 -0.01 -0.05 -0.04 2.98 2.83 3i2aA1 TYR 21 HD2 -0.06 0.04 -0.45 -0.04 7.15 6.64 3i2aA1 TYR 21 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.73 3i2aA1 TYR 22 H 0.10 0.70 0.38 -0.55 8.29 8.91 3i2aA1 TYR 22 HA 0.13 0.25 0.84 -0.75 4.56 5.03 3i2aA1 TYR 22 HB2 0.08 -0.13 0.14 -0.04 3.06 3.11 3i2aA1 TYR 22 HB3 0.09 0.25 0.07 -0.04 2.98 3.34 3i2aA1 TYR 22 HD2 0.06 0.08 -0.31 -0.04 7.15 6.93 3i2aA1 TYR 22 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 3i2aA1 LEU 23 H 0.28 0.24 0.21 -0.55 8.37 8.55 3i2aA1 LEU 23 HA 0.17 0.18 0.90 -0.75 4.35 4.85 3i2aA1 LEU 23 HB2 0.27 -0.01 0.18 -0.04 1.64 2.05 3i2aA1 LEU 23 HB3 0.23 0.01 -0.01 -0.04 1.64 1.83 3i2aA1 LEU 23 HG 0.21 0.01 -0.11 -0.04 1.64 1.71 3i2aA1 LEU 23 HD13 0.11 0.02 -0.34 -0.04 0.93 0.68 3i2aA1 LEU 23 HD23 0.23 -0.00 -0.12 -0.04 0.89 0.97 3i2aA1 LEU 24 H 0.14 0.61 0.23 -0.55 8.37 8.81 3i2aA1 LEU 24 HA 0.10 0.27 0.99 -0.75 4.35 4.96 3i2aA1 LEU 24 HB2 0.10 -0.08 0.09 -0.04 1.64 1.71 3i2aA1 LEU 24 HB3 0.07 0.12 -0.06 -0.04 1.64 1.73 3i2aA1 LEU 24 HG 0.15 -0.04 -0.27 -0.04 1.64 1.44 3i2aA1 LEU 24 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 3i2aA1 LEU 24 HD23 0.05 0.04 -0.17 -0.04 0.89 0.77 3i2aA1 PRO 25 HA 0.09 0.18 0.53 -0.51 4.44 4.73 3i2aA1 PRO 25 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 3i2aA1 PRO 25 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 3i2aA1 PRO 25 HG2 0.03 0.11 0.05 -0.04 2.03 2.17 3i2aA1 PRO 25 HG3 0.06 -0.05 0.01 -0.04 2.03 2.01 3i2aA1 PRO 25 HD2 0.05 0.30 0.16 -0.04 3.68 4.15 3i2aA1 PRO 25 HD3 0.10 0.22 0.16 -0.04 3.65 4.08 3i2aA1 HIS 26 H 0.13 0.74 0.11 -0.55 8.41 8.84 3i2aA1 HIS 26 HA -0.00 0.19 0.79 -0.75 4.63 4.85 3i2aA1 HIS 26 HB2 -0.00 0.00 -0.19 -0.04 3.26 3.03 3i2aA1 HIS 26 HB3 -0.01 -0.09 -0.02 -0.04 3.20 3.04 3i2aA1 HIS 26 HD2 -0.11 -0.03 -0.06 -0.04 6.97 6.72 3i2aA1 HIS 26 HE1 -0.05 -0.02 -0.07 -0.04 7.75 7.56 3i2aA1 ILE 27 H -0.08 0.41 -0.17 -0.55 8.25 7.86 3i2aA1 ILE 27 HA -0.06 0.15 0.69 -0.75 4.18 4.20 3i2aA1 ILE 27 HB -0.34 -0.11 0.12 -0.04 1.89 1.52 3i2aA1 ILE 27 HG12 -0.11 0.02 -0.16 -0.04 1.49 1.20 3i2aA1 ILE 27 HG13 -0.26 0.02 -0.30 -0.04 1.21 0.63 3i2aA1 ILE 27 HG23 -0.05 0.01 -0.17 -0.04 0.93 0.68 3i2aA1 ILE 27 HD13 -0.24 0.00 -0.05 -0.04 0.88 0.55 3i2aA1 TRP 28 H -0.20 0.10 0.10 -0.55 7.97 7.43 3i2aA1 TRP 28 HA -0.00 0.15 0.35 -0.75 4.62 4.37 3i2aA1 TRP 28 HB2 0.00 0.00 0.05 -0.04 3.23 3.25 3i2aA1 TRP 28 HB3 -0.00 0.00 0.07 -0.04 3.23 3.25 3i2aA1 TRP 28 HD1 0.00 0.02 0.05 -0.04 7.22 7.25 3i2aA1 TRP 28 HE1 0.01 0.02 0.01 -0.04 10.20 10.20 3i2aA1 TRP 28 HE3 -0.01 0.02 -0.53 -0.04 7.59 7.03 3i2aA1 TRP 28 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.40 3i2aA1 TRP 28 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 3i2aA1 TRP 28 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 3i2aA1 ALA 29 H -0.71 -0.02 -0.18 -0.55 8.40 6.95 3i2aA1 ALA 29 HA 0.19 -0.02 0.45 -0.75 4.34 4.22 3i2aA1 ALA 29 HB3 -0.50 0.01 0.03 -0.04 1.41 0.91 3i2aA1 HIS 30 H 0.20 0.01 0.20 -0.55 8.41 8.27 3i2aA1 HIS 30 HA 0.01 0.13 0.48 -0.75 4.63 4.50 3i2aA1 HIS 30 HB2 0.04 -0.07 0.14 -0.04 3.26 3.34 3i2aA1 HIS 30 HB3 0.02 0.01 0.05 -0.04 3.20 3.23 3i2aA1 HIS 30 HD2 0.08 0.19 -0.04 -0.04 6.97 7.15 3i2aA1 HIS 30 HE1 0.03 -0.04 0.02 -0.04 7.75 7.71 3i2aA1 GLY 31 H 0.00 0.29 0.23 -0.55 8.43 8.40 3i2aA1 GLY 31 HA2 0.02 0.07 0.08 -0.51 4.01 3.67 3i2aA1 GLY 31 HA3 0.00 0.12 0.42 -0.51 4.01 4.04 3i2aA1 GLY 32 H -0.00 0.57 0.10 -0.55 8.43 8.55 3i2aA1 GLY 32 HA2 -0.02 0.15 0.98 -0.51 4.01 4.61 3i2aA1 GLY 32 HA3 -0.02 0.02 0.44 -0.51 4.01 3.94 3i2aA1 GLY 33 H -0.01 0.24 0.03 -0.55 8.43 8.14 3i2aA1 GLY 33 HA2 0.07 0.22 0.57 -0.51 4.01 4.37 3i2aA1 GLY 33 HA3 0.07 0.22 -0.02 -0.51 4.01 3.77 3i2aA1 ILE 34 H 0.19 0.24 0.33 -0.55 8.25 8.46 3i2aA1 ILE 34 HA 0.10 0.19 0.92 -0.75 4.18 4.63 3i2aA1 ILE 34 HB 0.38 -0.05 0.17 -0.04 1.89 2.35 3i2aA1 ILE 34 HG12 0.21 0.23 0.18 -0.04 1.49 2.07 3i2aA1 ILE 34 HG13 0.27 -0.06 -0.02 -0.04 1.21 1.36 3i2aA1 ILE 34 HG23 0.09 0.02 -0.05 -0.04 0.93 0.95 3i2aA1 ILE 34 HD13 0.08 -0.00 -0.16 -0.04 0.88 0.75 3i2aA1 GLU 35 H 0.06 0.86 0.43 -0.55 8.60 9.41 3i2aA1 GLU 35 HA -0.03 0.09 0.72 -0.75 4.29 4.32 3i2aA1 GLU 35 HB2 -0.11 -0.12 0.22 -0.04 2.09 2.04 3i2aA1 GLU 35 HB3 -0.00 -0.07 -0.09 -0.04 1.99 1.78 3i2aA1 GLU 35 HG2 0.00 -0.00 -0.13 -0.04 2.34 2.17 3i2aA1 GLU 35 HG3 -0.04 0.12 -0.24 -0.04 2.34 2.14 3i2aA1 THR 36 H -0.22 0.12 0.18 -0.55 8.28 7.81 3i2aA1 THR 36 HA -0.10 0.38 1.11 -0.75 4.39 5.03 3i2aA1 THR 36 HB -0.12 -0.01 -0.01 -0.04 4.32 4.14 3i2aA1 THR 36 HG23 -0.52 0.00 -0.11 -0.04 1.22 0.55 3i2aA1 ALA 37 H -0.07 0.44 0.25 -0.55 8.40 8.48 3i2aA1 ALA 37 HA -0.05 0.06 0.50 -0.75 4.34 4.10 3i2aA1 ALA 37 HB3 -0.04 0.04 -0.15 -0.04 1.41 1.22 3i2aA1 LYS 38 H -0.03 0.22 0.09 -0.55 8.42 8.14 3i2aA1 LYS 38 HA -0.02 0.01 0.75 -0.75 4.32 4.31 3i2aA1 LYS 38 HB2 -0.02 -0.10 -0.29 -0.04 1.87 1.41 3i2aA1 LYS 38 HB3 -0.02 0.00 0.04 -0.04 1.79 1.77 3i2aA1 LYS 38 HG2 -0.01 0.09 -0.42 -0.04 1.46 1.07 3i2aA1 LYS 38 HG3 -0.01 -0.07 -0.35 -0.04 1.46 0.98 3i2aA1 LYS 38 HD2 -0.01 -0.10 -0.14 -0.04 1.69 1.39 3i2aA1 LYS 38 HD3 -0.01 0.34 -0.08 -0.04 1.68 1.88 3i2aA1 LYS 38 HE2 -0.01 -0.02 -0.53 -0.04 2.99 2.39 3i2aA1 LYS 38 HE3 -0.02 -0.11 -0.14 -0.04 2.99 2.68 3i2aA1 THR 39 H -0.02 0.16 0.15 -0.55 8.28 8.03 3i2aA1 THR 39 HA -0.01 0.19 0.91 -0.75 4.39 4.72 3i2aA1 THR 39 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 3i2aA1 THR 39 HG23 -0.02 0.02 -0.23 -0.04 1.22 0.95 3i2aA1 GLY 40 H -0.01 0.08 0.09 -0.55 8.43 8.05 3i2aA1 GLY 40 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 3i2aA1 GLY 40 HA3 -0.00 -0.08 0.36 -0.51 4.01 3.78 3i2aA1 ASN 41 H -0.00 0.02 0.17 -0.55 8.53 8.17 3i2aA1 ASN 41 HA -0.00 0.03 0.37 -0.75 4.76 4.41 3i2aA1 ASN 41 HB2 0.00 -0.03 0.16 -0.04 2.88 2.97 3i2aA1 ASN 41 HB3 0.00 -0.08 0.20 -0.04 2.79 2.87 3i2aA1 ASN 41 HD21 0.00 0.00 -0.08 -0.04 7.03 6.91 3i2aA1 ASN 41 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.62 3i2aA1 GLU 42 H -0.00 -0.00 0.03 -0.55 8.60 8.08 3i2aA1 GLU 42 HA -0.00 0.01 0.39 -0.75 4.29 3.94 3i2aA1 GLU 42 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 3i2aA1 GLU 42 HB3 -0.00 0.15 0.19 -0.04 1.99 2.29 3i2aA1 GLU 42 HG2 -0.00 0.01 0.13 -0.04 2.34 2.44 3i2aA1 GLU 42 HG3 -0.00 0.07 0.15 -0.04 2.34 2.52 3i2aA1 PRO 43 HA -0.00 0.15 0.56 -0.51 4.44 4.63 3i2aA1 PRO 43 HB2 -0.00 -0.00 0.12 -0.04 2.28 2.35 3i2aA1 PRO 43 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 3i2aA1 PRO 43 HG2 0.00 0.03 -0.10 -0.04 2.03 1.92 3i2aA1 PRO 43 HG3 0.00 0.02 0.02 -0.04 2.03 2.04 3i2aA1 PRO 43 HD2 0.00 0.05 0.18 -0.04 3.68 3.88 3i2aA1 PRO 43 HD3 0.00 0.11 0.05 -0.04 3.65 3.78 3i2aA1 CYS 44 H -0.01 0.19 -0.47 -0.55 8.50 7.66 3i2aA1 CYS 44 HA -0.01 0.10 0.36 -0.75 4.58 4.27 3i2aA1 CYS 44 HB2 -0.01 -0.02 -0.05 -0.04 2.97 2.85 3i2aA1 CYS 44 HB3 -0.01 0.19 -0.08 -0.04 2.97 3.03 3i2aA1 PRO 45 HA -0.03 0.05 -0.01 -0.51 4.44 3.94 3i2aA1 PRO 45 HB2 -0.07 0.06 0.11 -0.04 2.28 2.35 3i2aA1 PRO 45 HB3 -0.06 -0.05 -0.21 -0.04 2.02 1.65 3i2aA1 PRO 45 HG2 -0.05 0.08 0.02 -0.04 2.03 2.04 3i2aA1 PRO 45 HG3 -0.04 0.00 -0.02 -0.04 2.03 1.93 3i2aA1 PRO 45 HD2 -0.03 0.09 0.10 -0.04 3.68 3.80 3i2aA1 PRO 45 HD3 -0.03 0.16 0.16 -0.04 3.65 3.90 3i2aA1 LEU 46 H -0.01 0.20 0.41 -0.55 8.37 8.41 3i2aA1 LEU 46 HA 0.02 0.20 0.83 -0.75 4.35 4.64 3i2aA1 LEU 46 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 3i2aA1 LEU 46 HB3 0.02 0.07 0.15 -0.04 1.64 1.84 3i2aA1 LEU 46 HG 0.01 0.05 -0.33 -0.04 1.64 1.33 3i2aA1 LEU 46 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 3i2aA1 LEU 46 HD23 0.03 0.03 -0.34 -0.04 0.89 0.57 3i2aA1 THR 47 H -0.03 0.29 0.21 -0.55 8.28 8.20 3i2aA1 THR 47 HA -0.05 0.22 1.02 -0.75 4.39 4.82 3i2aA1 THR 47 HB -0.04 0.14 0.15 -0.04 4.32 4.53 3i2aA1 THR 47 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.98 3i2aA1 VAL 48 H -0.15 0.57 0.37 -0.55 8.24 8.48 3i2aA1 VAL 48 HA -0.12 0.18 0.74 -0.75 4.13 4.18 3i2aA1 VAL 48 HB -0.46 0.04 0.18 -0.04 2.12 1.83 3i2aA1 VAL 48 HG13 -0.94 -0.00 -0.10 -0.04 0.97 -0.11 3i2aA1 VAL 48 HG23 -0.74 -0.01 -0.16 -0.04 0.95 -0.00 3i2aA1 VAL 49 H -0.07 0.74 0.36 -0.55 8.24 8.72 3i2aA1 VAL 49 HA -0.07 0.14 0.93 -0.75 4.13 4.38 3i2aA1 VAL 49 HB -0.04 0.04 -0.21 -0.04 2.12 1.87 3i2aA1 VAL 49 HG13 -0.05 -0.03 -0.57 -0.04 0.97 0.28 3i2aA1 VAL 49 HG23 -0.04 -0.02 -0.48 -0.04 0.95 0.36 3i2aA1 ARG 50 H -0.03 0.60 0.22 -0.55 8.46 8.70 3i2aA1 ARG 50 HA 0.02 0.12 0.78 -0.75 4.34 4.51 3i2aA1 ARG 50 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 3i2aA1 ARG 50 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.82 3i2aA1 ARG 50 HG2 -0.03 -0.12 -0.06 -0.04 1.67 1.41 3i2aA1 ARG 50 HG3 -0.01 0.13 -0.58 -0.04 1.67 1.16 3i2aA1 ARG 50 HD2 -0.00 0.28 0.05 -0.04 3.22 3.50 3i2aA1 ARG 50 HD3 0.00 -0.08 0.00 -0.04 3.22 3.11 3i2aA1 SER 51 H 0.01 0.80 0.20 -0.55 8.46 8.93 3i2aA1 SER 51 HA -0.02 0.01 0.38 -0.75 4.49 4.11 3i2aA1 SER 51 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 3i2aA1 SER 51 HB3 -0.00 0.07 0.03 -0.04 3.93 3.99 3i2aA1 PRO 52 HA -0.01 0.20 0.65 -0.51 4.44 4.78 3i2aA1 PRO 52 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 3i2aA1 PRO 52 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 3i2aA1 PRO 52 HG2 -0.01 -0.04 0.06 -0.04 2.03 1.99 3i2aA1 PRO 52 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 3i2aA1 PRO 52 HD2 -0.02 0.01 0.25 -0.04 3.68 3.88 3i2aA1 PRO 52 HD3 -0.02 0.20 0.19 -0.04 3.65 3.98 3i2aA1 ASN 53 H -0.01 0.05 -0.05 -0.55 8.53 7.97 3i2aA1 ASN 53 HA -0.00 0.08 0.48 -0.75 4.76 4.56 3i2aA1 ASN 53 HB2 -0.01 0.05 0.09 -0.04 2.88 2.97 3i2aA1 ASN 53 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.72 3i2aA1 ASN 53 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.00 3i2aA1 ASN 53 HD22 -0.01 0.04 0.01 -0.04 7.74 7.73 3i2aA1 GLU 54 H -0.00 0.08 0.14 -0.55 8.60 8.28 3i2aA1 GLU 54 HA -0.02 0.48 0.41 -0.75 4.29 4.40 3i2aA1 GLU 54 HB2 0.01 0.04 0.01 -0.04 2.09 2.11 3i2aA1 GLU 54 HB3 -0.00 -0.08 0.08 -0.04 1.99 1.94 3i2aA1 GLU 54 HG2 -0.07 -0.04 -0.05 -0.04 2.34 2.15 3i2aA1 GLU 54 HG3 -0.10 0.19 0.17 -0.04 2.34 2.56 3i2aA1 VAL 55 H -0.02 -0.02 -0.02 -0.55 8.24 7.63 3i2aA1 VAL 55 HA -0.04 0.21 0.60 -0.75 4.13 4.15 3i2aA1 VAL 55 HB -0.03 0.03 0.10 -0.04 2.12 2.19 3i2aA1 VAL 55 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.91 3i2aA1 VAL 55 HG23 -0.02 -0.02 -0.10 -0.04 0.95 0.77 3i2aA1 SER 56 H -0.04 0.06 -0.48 -0.55 8.46 7.45 3i2aA1 SER 56 HA -0.08 0.18 0.80 -0.75 4.49 4.63 3i2aA1 SER 56 HB2 -0.04 0.00 -0.03 -0.04 3.95 3.84 3i2aA1 SER 56 HB3 -0.03 0.06 0.00 -0.04 3.93 3.92 3i2aA1 LYS 57 H -0.22 0.22 0.15 -0.55 8.42 8.02 3i2aA1 LYS 57 HA -0.14 0.16 0.61 -0.75 4.32 4.20 3i2aA1 LYS 57 HB2 -1.17 0.07 0.01 -0.04 1.87 0.74 3i2aA1 LYS 57 HB3 -0.60 -0.03 0.10 -0.04 1.79 1.21 3i2aA1 LYS 57 HG2 -0.19 0.06 -0.09 -0.04 1.46 1.20 3i2aA1 LYS 57 HG3 -0.28 0.01 0.02 -0.04 1.46 1.17 3i2aA1 LYS 57 HD2 -0.64 -0.00 -0.02 -0.04 1.69 0.99 3i2aA1 LYS 57 HD3 -0.14 -0.02 -0.03 -0.04 1.68 1.45 3i2aA1 LYS 57 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3i2aA1 LYS 57 HE3 -0.07 0.03 -0.02 -0.04 2.99 2.89 3i2aA1 GLY 58 H -0.08 -0.08 -0.40 -0.55 8.43 7.33 3i2aA1 GLY 58 HA2 0.03 -0.03 0.06 -0.51 4.01 3.55 3i2aA1 GLY 58 HA3 0.10 0.15 0.31 -0.51 4.01 4.06 3i2aA1 GLU 59 H 0.21 0.83 0.38 -0.55 8.60 9.48 3i2aA1 GLU 59 HA 0.16 0.09 0.66 -0.75 4.29 4.45 3i2aA1 GLU 59 HB2 0.31 0.05 0.16 -0.04 2.09 2.57 3i2aA1 GLU 59 HB3 0.16 0.06 0.02 -0.04 1.99 2.19 3i2aA1 GLU 59 HG2 -0.08 -0.11 0.09 -0.04 2.34 2.19 3i2aA1 GLU 59 HG3 -0.54 -0.09 0.10 -0.04 2.34 1.77 3i2aA1 PRO 60 HA -0.11 0.09 0.37 -0.51 4.44 4.28 3i2aA1 PRO 60 HB2 -0.05 0.00 -0.03 -0.04 2.28 2.17 3i2aA1 PRO 60 HB3 -0.14 0.04 0.03 -0.04 2.02 1.91 3i2aA1 PRO 60 HG2 0.08 -0.08 0.09 -0.04 2.03 2.09 3i2aA1 PRO 60 HG3 0.06 0.07 0.04 -0.04 2.03 2.15 3i2aA1 PRO 60 HD2 0.14 0.05 0.25 -0.04 3.68 4.08 3i2aA1 PRO 60 HD3 0.28 0.17 0.15 -0.04 3.65 4.20 3i2aA1 ILE 61 H 0.01 0.59 0.41 -0.55 8.25 8.71 3i2aA1 ILE 61 HA 0.02 0.17 1.14 -0.75 4.18 4.76 3i2aA1 ILE 61 HB 0.06 0.07 0.14 -0.04 1.89 2.12 3i2aA1 ILE 61 HG12 0.13 -0.06 -0.22 -0.04 1.49 1.30 3i2aA1 ILE 61 HG13 0.34 0.32 -0.38 -0.04 1.21 1.45 3i2aA1 ILE 61 HG23 -0.36 -0.02 -0.18 -0.04 0.93 0.33 3i2aA1 ILE 61 HD13 0.43 -0.06 -0.01 -0.04 0.88 1.20 3i2aA1 ARG 62 H -0.11 0.81 0.35 -0.55 8.46 8.95 3i2aA1 ARG 62 HA 0.05 0.40 0.93 -0.75 4.34 4.97 3i2aA1 ARG 62 HB2 -0.07 -0.02 -0.02 -0.04 1.90 1.74 3i2aA1 ARG 62 HB3 0.16 -0.06 -0.16 -0.04 1.80 1.70 3i2aA1 ARG 62 HG2 0.07 0.04 -0.12 -0.04 1.67 1.61 3i2aA1 ARG 62 HG3 0.02 0.15 -0.28 -0.04 1.67 1.52 3i2aA1 ARG 62 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.12 3i2aA1 ARG 62 HD3 -0.04 -0.10 -0.15 -0.04 3.22 2.89 3i2aA1 ILE 63 H 0.10 0.46 0.17 -0.55 8.25 8.43 3i2aA1 ILE 63 HA -0.00 0.21 0.82 -0.75 4.18 4.45 3i2aA1 ILE 63 HB -0.06 0.01 0.11 -0.04 1.89 1.91 3i2aA1 ILE 63 HG12 -0.04 0.02 -0.17 -0.04 1.49 1.26 3i2aA1 ILE 63 HG13 -0.01 0.05 -0.18 -0.04 1.21 1.03 3i2aA1 ILE 63 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 3i2aA1 ILE 63 HD13 -0.52 -0.02 -0.15 -0.04 0.88 0.16 3i2aA1 SER 64 H 0.02 0.70 0.22 -0.55 8.46 8.86 3i2aA1 SER 64 HA 0.02 0.06 1.15 -0.75 4.49 4.97 3i2aA1 SER 64 HB2 0.16 0.01 -0.23 -0.04 3.95 3.86 3i2aA1 SER 64 HB3 -0.06 0.01 -0.07 -0.04 3.93 3.77 3i2aA1 SER 65 H -0.01 0.24 0.17 -0.55 8.46 8.31 3i2aA1 SER 65 HA -0.02 0.23 0.93 -0.75 4.49 4.88 3i2aA1 SER 65 HB2 0.04 0.06 0.00 -0.04 3.95 4.01 3i2aA1 SER 65 HB3 0.04 0.03 0.11 -0.04 3.93 4.06 3i2aA1 PRO 66 HA -0.17 0.08 0.41 -0.51 4.44 4.24 3i2aA1 PRO 66 HB2 -0.43 0.00 -0.01 -0.04 2.28 1.80 3i2aA1 PRO 66 HB3 -0.25 0.00 0.08 -0.04 2.02 1.81 3i2aA1 PRO 66 HG2 -0.77 -0.04 0.08 -0.04 2.03 1.26 3i2aA1 PRO 66 HG3 -0.25 0.05 0.06 -0.04 2.03 1.84 3i2aA1 PRO 66 HD2 0.04 0.18 0.23 -0.04 3.68 4.09 3i2aA1 PRO 66 HD3 -0.13 0.14 0.13 -0.04 3.65 3.75 3i2aA1 TYR 67 H -0.06 0.05 -0.20 -0.55 8.29 7.52 3i2aA1 TYR 67 HA -0.03 0.03 0.40 -0.75 4.56 4.20 3i2aA1 TYR 67 HB2 -0.03 0.03 -0.00 -0.04 3.06 3.01 3i2aA1 TYR 67 HB3 -0.03 -0.02 0.01 -0.04 2.98 2.91 3i2aA1 TYR 67 HD2 -0.03 0.01 0.03 -0.04 7.15 7.11 3i2aA1 TYR 67 HE2 -0.04 0.02 0.01 -0.04 6.85 6.80 3i2aA1 ARG 68 H 0.08 0.08 0.10 -0.55 8.46 8.16 3i2aA1 ARG 68 HA -0.00 0.23 0.54 -0.75 4.34 4.35 3i2aA1 ARG 68 HB2 0.00 0.00 0.15 -0.04 1.90 2.01 3i2aA1 ARG 68 HB3 0.01 -0.05 0.22 -0.04 1.80 1.95 3i2aA1 ARG 68 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.65 3i2aA1 ARG 68 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 3i2aA1 ARG 68 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 3i2aA1 ARG 68 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 3i2aA1 ILE 69 H 0.02 0.59 -0.14 -0.55 8.25 8.17 3i2aA1 ILE 69 HA -0.04 0.11 0.90 -0.75 4.18 4.40 3i2aA1 ILE 69 HB -0.01 -0.02 0.05 -0.04 1.89 1.88 3i2aA1 ILE 69 HG12 0.06 0.07 -0.11 -0.04 1.49 1.47 3i2aA1 ILE 69 HG13 0.01 0.02 -0.17 -0.04 1.21 1.03 3i2aA1 ILE 69 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 3i2aA1 ILE 69 HD13 0.03 0.02 -0.01 -0.04 0.88 0.89 3i2aA1 ARG 70 H -0.18 0.09 0.17 -0.55 8.46 7.99 3i2aA1 ARG 70 HA -0.24 0.17 0.60 -0.75 4.34 4.11 3i2aA1 ARG 70 HB2 -0.35 0.01 0.11 -0.04 1.90 1.63 3i2aA1 ARG 70 HB3 -0.79 -0.05 0.14 -0.04 1.80 1.06 3i2aA1 ARG 70 HG2 -1.03 -0.02 -0.02 -0.04 1.67 0.55 3i2aA1 ARG 70 HG3 -1.21 0.01 -0.12 -0.04 1.67 0.31 3i2aA1 ARG 70 HD2 -0.24 0.06 0.08 -0.04 3.22 3.08 3i2aA1 ARG 70 HD3 -0.23 -0.02 0.02 -0.04 3.22 2.95 3i2aA1 PHE 71 H -0.12 0.04 0.04 -0.55 8.34 7.75 3i2aA1 PHE 71 HA -0.02 0.30 1.03 -0.75 4.62 5.17 3i2aA1 PHE 71 HB2 -0.02 -0.06 -0.01 -0.04 3.15 3.02 3i2aA1 PHE 71 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 3i2aA1 PHE 71 HD2 -0.01 0.12 -0.13 -0.04 7.28 7.22 3i2aA1 PHE 71 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 3i2aA1 PHE 71 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.24 3i2aA1 ILE 72 H 0.09 0.35 0.10 -0.55 8.25 8.24 3i2aA1 ILE 72 HA 0.03 0.23 0.80 -0.75 4.18 4.48 3i2aA1 ILE 72 HB -0.10 -0.09 0.05 -0.04 1.89 1.71 3i2aA1 ILE 72 HG12 -0.00 -0.04 -0.30 -0.04 1.49 1.10 3i2aA1 ILE 72 HG13 -0.05 -0.00 -0.24 -0.04 1.21 0.87 3i2aA1 ILE 72 HG23 -0.00 0.03 -0.25 -0.04 0.93 0.67 3i2aA1 ILE 72 HD13 0.02 0.02 -0.20 -0.04 0.88 0.67 3i2aA1 PRO 73 HA 0.01 0.05 0.48 -0.51 4.44 4.47 3i2aA1 PRO 73 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 3i2aA1 PRO 73 HB3 0.01 0.03 0.00 -0.04 2.02 2.03 3i2aA1 PRO 73 HG2 0.00 -0.00 0.02 -0.04 2.03 2.01 3i2aA1 PRO 73 HG3 0.04 -0.02 -0.08 -0.04 2.03 1.92 3i2aA1 PRO 73 HD2 0.01 0.06 0.19 -0.04 3.68 3.91 3i2aA1 PRO 73 HD3 0.04 0.48 0.34 -0.04 3.65 4.47 3i2aA1 ARG 74 H 0.03 0.73 0.30 -0.55 8.46 8.97 3i2aA1 ARG 74 HA 0.04 0.01 0.51 -0.75 4.34 4.15 3i2aA1 ARG 74 HB2 0.07 0.01 0.18 -0.04 1.90 2.12 3i2aA1 ARG 74 HB3 0.11 -0.05 0.15 -0.04 1.80 1.97 3i2aA1 ARG 74 HG2 0.20 -0.11 -0.01 -0.04 1.67 1.70 3i2aA1 ARG 74 HG3 0.05 0.02 -0.03 -0.04 1.67 1.67 3i2aA1 ARG 74 HD2 0.26 -0.05 -0.05 -0.04 3.22 3.34 3i2aA1 ARG 74 HD3 0.11 0.13 0.07 -0.04 3.22 3.49 3i2aA1 GLY 75 H 0.07 0.31 0.22 -0.55 8.43 8.49 3i2aA1 GLY 75 HA2 0.02 -0.03 0.30 -0.51 4.01 3.80 3i2aA1 GLY 75 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 3i2aA1 SER 76 H 0.02 0.31 -0.60 -0.55 8.46 7.65 3i2aA1 SER 76 HA -0.02 0.07 0.80 -0.75 4.49 4.59 3i2aA1 SER 76 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.87 3i2aA1 SER 76 HB3 -0.02 -0.00 -0.05 -0.04 3.93 3.82 3i2aA1 LEU 77 H -0.01 0.05 0.12 -0.55 8.37 7.99 3i2aA1 LEU 77 HA -0.00 0.29 0.52 -0.75 4.35 4.40 3i2aA1 LEU 77 HB2 0.02 -0.10 0.12 -0.04 1.64 1.63 3i2aA1 LEU 77 HB3 -0.02 0.04 -0.05 -0.04 1.64 1.57 3i2aA1 LEU 77 HG -0.03 -0.06 0.00 -0.04 1.64 1.50 3i2aA1 LEU 77 HD13 -0.04 0.03 0.02 -0.04 0.93 0.90 3i2aA1 LEU 77 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.60 3i2aA1 VAL 78 H 0.03 0.62 0.33 -0.55 8.24 8.66 3i2aA1 VAL 78 HA -0.01 0.21 0.80 -0.75 4.13 4.38 3i2aA1 VAL 78 HB 0.04 -0.02 -0.05 -0.04 2.12 2.05 3i2aA1 VAL 78 HG13 0.06 0.01 -0.38 -0.04 0.97 0.62 3i2aA1 VAL 78 HG23 0.12 -0.01 -0.29 -0.04 0.95 0.73 3i2aA1 ALA 79 H -0.09 0.70 0.37 -0.55 8.40 8.83 3i2aA1 ALA 79 HA 0.06 0.28 0.81 -0.75 4.34 4.73 3i2aA1 ALA 79 HB3 -0.53 -0.02 -0.02 -0.04 1.41 0.80 3i2aA1 LEU 80 H 0.11 0.29 0.25 -0.55 8.37 8.47 3i2aA1 LEU 80 HA -0.26 0.38 1.01 -0.75 4.35 4.73 3i2aA1 LEU 80 HB2 -1.18 -0.03 0.06 -0.04 1.64 0.45 3i2aA1 LEU 80 HB3 -1.74 0.01 -0.02 -0.04 1.64 -0.15 3i2aA1 LEU 80 HG -0.34 -0.03 -0.41 -0.04 1.64 0.82 3i2aA1 LEU 80 HD13 -1.00 -0.01 -0.14 -0.04 0.93 -0.26 3i2aA1 LEU 80 HD23 -0.16 0.03 -0.08 -0.04 0.89 0.65 3i2aA1 GLY 81 H -0.41 0.47 0.27 -0.55 8.43 8.22 3i2aA1 GLY 81 HA2 -0.57 0.15 0.58 -0.51 4.01 3.67 3i2aA1 GLY 81 HA3 -0.41 -0.01 0.04 -0.51 4.01 3.12 3i2aA1 PHE 82 H -0.06 0.50 0.22 -0.55 8.34 8.45 3i2aA1 PHE 82 HA 0.03 0.24 0.82 -0.75 4.62 4.96 3i2aA1 PHE 82 HB2 0.05 0.03 0.09 -0.04 3.15 3.27 3i2aA1 PHE 82 HB3 0.05 -0.06 -0.16 -0.04 3.06 2.85 3i2aA1 PHE 82 HD2 0.19 0.11 -0.08 -0.04 7.28 7.47 3i2aA1 PHE 82 HE2 0.12 0.05 -0.18 -0.04 7.38 7.32 3i2aA1 PHE 82 HZ -0.08 0.07 -0.20 -0.04 7.32 7.08 3i2aA1 ALA 83 H 0.09 0.49 0.17 -0.55 8.40 8.61 3i2aA1 ALA 83 HA -0.08 0.07 0.37 -0.75 4.34 3.94 3i2aA1 ALA 83 HB3 -0.02 -0.00 -0.00 -0.04 1.41 1.35 3i2aA1 ASN 84 H 0.11 -0.00 -0.64 -0.55 8.53 7.45 3i2aA1 ASN 84 HA -0.00 0.19 0.59 -0.75 4.76 4.78 3i2aA1 ASN 84 HB2 0.01 0.04 -0.15 -0.04 2.88 2.73 3i2aA1 ASN 84 HB3 0.01 -0.07 0.09 -0.04 2.79 2.78 3i2aA1 ASN 84 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 3i2aA1 ASN 84 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.67 3i2aA1 PRO 85 HA -0.01 0.06 0.54 -0.51 4.44 4.52 3i2aA1 PRO 85 HB2 0.07 0.09 -0.05 -0.04 2.28 2.35 3i2aA1 PRO 85 HB3 0.17 -0.03 0.10 -0.04 2.02 2.22 3i2aA1 PRO 85 HG2 -0.01 0.07 -0.19 -0.04 2.03 1.86 3i2aA1 PRO 85 HG3 -0.05 -0.01 -0.17 -0.04 2.03 1.75 3i2aA1 PRO 85 HD2 -0.02 0.09 -0.08 -0.04 3.68 3.64 3i2aA1 PRO 85 HD3 -0.01 0.45 -0.16 -0.04 3.65 3.90 3i2aA1 PRO 86 HA -0.03 0.01 0.41 -0.51 4.44 4.33 3i2aA1 PRO 86 HB2 -0.01 -0.07 -0.01 -0.04 2.28 2.15 3i2aA1 PRO 86 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.01 3i2aA1 PRO 86 HG2 -0.04 0.48 0.16 -0.04 2.03 2.58 3i2aA1 PRO 86 HG3 -0.09 -0.01 0.12 -0.04 2.03 2.01 3i2aA1 PRO 86 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 3i2aA1 PRO 86 HD3 -0.08 0.10 0.23 -0.04 3.65 3.86 3i2aA1 SER 87 H -0.01 0.10 0.15 -0.55 8.46 8.16 3i2aA1 SER 87 HA -0.01 0.16 0.28 -0.75 4.49 4.17 3i2aA1 SER 87 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 3i2aA1 SER 87 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 3i2aA1 CYS 88 H -0.00 -0.08 -0.79 -0.55 8.50 7.08 3i2aA1 CYS 88 HA 0.01 0.15 0.58 -0.75 4.58 4.57 3i2aA1 CYS 88 HB2 0.01 -0.02 -0.04 -0.04 2.97 2.88 3i2aA1 CYS 88 HB3 -0.00 -0.04 -0.10 -0.04 2.97 2.79 3i2aA1 ALA 89 H 0.01 0.68 -0.14 -0.55 8.40 8.41 3i2aA1 ALA 89 HA 0.04 0.01 0.47 -0.75 4.34 4.10 3i2aA1 ALA 89 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 3i2aA1 ALA 90 H 0.05 0.53 0.38 -0.55 8.40 8.81 3i2aA1 ALA 90 HA 0.03 0.08 0.31 -0.75 4.34 4.00 3i2aA1 ALA 90 HB3 0.05 0.02 -0.49 -0.04 1.41 0.95 3i2aA1 SER 91 H 0.06 0.19 -0.05 -0.55 8.46 8.11 3i2aA1 SER 91 HA -0.04 0.25 0.70 -0.75 4.49 4.65 3i2aA1 SER 91 HB2 0.06 0.02 0.11 -0.04 3.95 4.10 3i2aA1 SER 91 HB3 0.14 -0.04 -0.14 -0.04 3.93 3.85 3i2aA1 PRO 92 HA -0.10 0.13 0.58 -0.51 4.44 4.54 3i2aA1 PRO 92 HB2 -0.65 -0.10 -0.07 -0.04 2.28 1.41 3i2aA1 PRO 92 HB3 -0.33 0.19 0.09 -0.04 2.02 1.93 3i2aA1 PRO 92 HG2 -2.48 -0.03 -0.02 -0.04 2.03 -0.54 3i2aA1 PRO 92 HG3 -0.80 0.06 -0.02 -0.04 2.03 1.23 3i2aA1 PRO 92 HD2 -0.48 0.05 0.19 -0.04 3.68 3.39 3i2aA1 PRO 92 HD3 -0.28 0.19 0.10 -0.04 3.65 3.62 3i2aA1 TRP 93 H -0.47 0.01 -0.24 -0.55 7.97 6.73 3i2aA1 TRP 93 HA 0.01 0.13 0.56 -0.75 4.62 4.56 3i2aA1 TRP 93 HB2 0.08 -0.05 0.01 -0.04 3.23 3.23 3i2aA1 TRP 93 HB3 0.07 0.12 0.06 -0.04 3.23 3.44 3i2aA1 TRP 93 HD1 0.03 -0.03 -0.01 -0.04 7.22 7.18 3i2aA1 TRP 93 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 3i2aA1 TRP 93 HE3 -0.13 0.20 -0.58 -0.04 7.59 7.04 3i2aA1 TRP 93 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.30 3i2aA1 TRP 93 HZ3 -0.12 0.10 -0.37 -0.04 7.13 6.69 3i2aA1 TRP 93 HH2 -0.04 0.01 -0.18 -0.04 7.19 6.93 3i2aA1 TRP 94 H 0.35 0.63 0.45 -0.55 7.97 8.85 3i2aA1 TRP 94 HA 0.13 0.14 0.53 -0.75 4.62 4.66 3i2aA1 TRP 94 HB2 0.26 -0.04 0.07 -0.04 3.23 3.48 3i2aA1 TRP 94 HB3 0.16 -0.05 0.03 -0.04 3.23 3.34 3i2aA1 TRP 94 HD1 -0.16 0.07 -0.10 -0.04 7.22 7.00 3i2aA1 TRP 94 HE1 -2.11 -0.03 -0.16 -0.04 10.20 7.85 3i2aA1 TRP 94 HE3 -0.53 0.01 -0.10 -0.04 7.59 6.93 3i2aA1 TRP 94 HZ2 -0.39 0.03 -0.14 -0.04 7.44 6.89 3i2aA1 TRP 94 HZ3 -0.31 -0.01 -0.11 -0.04 7.13 6.66 3i2aA1 TRP 94 HH2 -0.08 -0.01 -0.09 -0.04 7.19 6.96 3i2aA1 THR 95 H 0.29 0.51 0.43 -0.55 8.28 8.96 3i2aA1 THR 95 HA 0.18 0.16 0.67 -0.75 4.39 4.65 3i2aA1 THR 95 HB 0.18 0.06 -0.28 -0.04 4.32 4.24 3i2aA1 THR 95 HG23 0.10 0.02 -0.22 -0.04 1.22 1.09 3i2aA1 VAL 96 H -0.00 0.23 0.17 -0.55 8.24 8.09 3i2aA1 VAL 96 HA -0.07 0.40 1.08 -0.75 4.13 4.78 3i2aA1 VAL 96 HB -0.52 -0.01 0.09 -0.04 2.12 1.64 3i2aA1 VAL 96 HG13 -0.41 -0.02 -0.28 -0.04 0.97 0.22 3i2aA1 VAL 96 HG23 -0.54 -0.00 -0.21 -0.04 0.95 0.15 3i2aA1 VAL 97 H -0.04 0.67 0.35 -0.55 8.24 8.66 3i2aA1 VAL 97 HA -0.01 0.13 0.90 -0.75 4.13 4.39 3i2aA1 VAL 97 HB -0.00 0.02 -0.02 -0.04 2.12 2.09 3i2aA1 VAL 97 HG13 0.02 0.00 -0.24 -0.04 0.97 0.71 3i2aA1 VAL 97 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 3i2aA1 ASP 98 H -0.01 0.15 0.12 -0.55 8.40 8.11 3i2aA1 ASP 98 HA -0.02 -0.05 0.31 -0.75 4.63 4.12 3i2aA1 ASP 98 HB2 -0.00 -0.00 0.14 -0.04 2.71 2.80 3i2aA1 ASP 98 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.69 3i2aA1 SER 99 H -0.02 0.32 -0.11 -0.55 8.46 8.10 3i2aA1 SER 99 HA -0.01 0.22 0.85 -0.75 4.49 4.81 3i2aA1 SER 99 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.03 3i2aA1 SER 99 HB3 -0.01 0.10 0.07 -0.04 3.93 4.04 3i2aA1 PRO 100 HA -0.00 0.10 0.41 -0.51 4.44 4.44 3i2aA1 PRO 100 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 3i2aA1 PRO 100 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 3i2aA1 PRO 100 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 3i2aA1 PRO 100 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 3i2aA1 PRO 100 HD2 0.00 0.08 0.21 -0.04 3.68 3.94 3i2aA1 PRO 100 HD3 -0.00 0.18 0.23 -0.04 3.65 4.02 3i2aA1 GLN 101 H -0.00 0.04 -0.46 -0.55 8.47 7.50 3i2aA1 GLN 101 HA -0.02 0.16 0.72 -0.75 4.36 4.47 3i2aA1 GLN 101 HB2 0.02 0.02 -0.02 -0.04 2.15 2.14 3i2aA1 GLN 101 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3i2aA1 GLN 101 HG2 0.04 0.04 -0.05 -0.04 2.40 2.40 3i2aA1 GLN 101 HG3 0.03 -0.10 -0.10 -0.04 2.39 2.18 3i2aA1 GLN 101 HE21 0.04 -0.07 0.02 -0.04 6.97 6.92 3i2aA1 GLN 101 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 3i2aA1 GLY 102 H -0.02 0.54 -0.28 -0.55 8.43 8.13 3i2aA1 GLY 102 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 3i2aA1 GLY 102 HA3 -0.04 0.24 0.85 -0.51 4.01 4.55 3i2aA1 PRO 103 HA -0.05 0.04 0.25 -0.51 4.44 4.17 3i2aA1 PRO 103 HB2 -0.05 -0.02 0.15 -0.04 2.28 2.32 3i2aA1 PRO 103 HB3 -0.08 0.04 -0.02 -0.04 2.02 1.92 3i2aA1 PRO 103 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 3i2aA1 PRO 103 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 3i2aA1 PRO 103 HD2 -0.01 0.18 0.21 -0.04 3.68 4.01 3i2aA1 PRO 103 HD3 -0.01 0.10 0.22 -0.04 3.65 3.92 3i2aA1 ALA 104 H -0.05 0.61 0.40 -0.55 8.40 8.81 3i2aA1 ALA 104 HA -0.04 0.15 1.14 -0.75 4.34 4.83 3i2aA1 ALA 104 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 3i2aA1 VAL 105 H -0.06 0.63 0.33 -0.55 8.24 8.60 3i2aA1 VAL 105 HA 0.01 0.19 0.81 -0.75 4.13 4.39 3i2aA1 VAL 105 HB -0.19 0.03 0.23 -0.04 2.12 2.16 3i2aA1 VAL 105 HG13 -0.21 -0.01 -0.10 -0.04 0.97 0.60 3i2aA1 VAL 105 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 3i2aA1 LYS 106 H 0.03 0.78 0.53 -0.55 8.42 9.21 3i2aA1 LYS 106 HA -0.06 0.05 1.06 -0.75 4.32 4.62 3i2aA1 LYS 106 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 3i2aA1 LYS 106 HB3 0.01 0.15 0.28 -0.04 1.79 2.19 3i2aA1 LYS 106 HG2 -0.03 -0.04 0.13 -0.04 1.46 1.48 3i2aA1 LYS 106 HG3 -0.03 -0.09 -0.54 -0.04 1.46 0.76 3i2aA1 LYS 106 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 3i2aA1 LYS 106 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3i2aA1 LYS 106 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 3i2aA1 LYS 106 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 3i2aA1 LEU 107 H 0.04 0.55 0.38 -0.55 8.37 8.79 3i2aA1 LEU 107 HA 0.18 0.28 0.72 -0.75 4.35 4.78 3i2aA1 LEU 107 HB2 0.08 -0.09 0.12 -0.04 1.64 1.71 3i2aA1 LEU 107 HB3 0.13 0.04 0.13 -0.04 1.64 1.90 3i2aA1 LEU 107 HG 0.15 -0.08 -0.12 -0.04 1.64 1.55 3i2aA1 LEU 107 HD13 0.20 0.03 0.03 -0.04 0.93 1.15 3i2aA1 LEU 107 HD23 0.40 0.03 -0.17 -0.04 0.89 1.11 3i2aA1 SER 108 H 0.11 0.28 0.20 -0.55 8.46 8.50 3i2aA1 SER 108 HA 0.06 0.17 0.94 -0.75 4.49 4.90 3i2aA1 SER 108 HB2 0.09 0.09 -0.17 -0.04 3.95 3.91 3i2aA1 SER 108 HB3 0.10 0.09 0.04 -0.04 3.93 4.12 3i2aA1 GLN 109 H 0.04 0.17 0.17 -0.55 8.47 8.29 3i2aA1 GLN 109 HA 0.03 0.20 0.85 -0.75 4.36 4.68 3i2aA1 GLN 109 HB2 0.02 -0.06 0.11 -0.04 2.15 2.18 3i2aA1 GLN 109 HB3 0.02 0.02 0.15 -0.04 2.02 2.18 3i2aA1 GLN 109 HG2 0.02 0.41 0.05 -0.04 2.40 2.83 3i2aA1 GLN 109 HG3 0.02 -0.10 -0.13 -0.04 2.39 2.14 3i2aA1 GLN 109 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 3i2aA1 GLN 109 HE22 0.01 0.09 -0.01 -0.04 7.69 7.75 3i2aA1 GLN 110 H 0.05 0.09 -0.15 -0.55 8.47 7.92 3i2aA1 GLN 110 HA 0.04 0.18 0.90 -0.75 4.36 4.72 3i2aA1 GLN 110 HB2 0.03 0.15 -0.07 -0.04 2.15 2.22 3i2aA1 GLN 110 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 3i2aA1 GLN 110 HG2 0.03 -0.10 0.04 -0.04 2.40 2.33 3i2aA1 GLN 110 HG3 0.02 0.03 -0.02 -0.04 2.39 2.39 3i2aA1 GLN 110 HE21 0.02 0.05 -0.06 -0.04 6.97 6.94 3i2aA1 GLN 110 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3i2aA1 LYS 111 H 0.04 0.11 0.08 -0.55 8.42 8.10 3i2aA1 LYS 111 HA 0.09 0.03 0.30 -0.75 4.32 3.98 3i2aA1 LYS 111 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 3i2aA1 LYS 111 HB3 0.05 0.00 -0.10 -0.04 1.79 1.70 3i2aA1 LYS 111 HG2 0.09 0.03 0.01 -0.04 1.46 1.55 3i2aA1 LYS 111 HG3 0.08 0.05 -0.05 -0.04 1.46 1.50 3i2aA1 LYS 111 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.68 3i2aA1 LYS 111 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 3i2aA1 LYS 111 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.96 3i2aA1 LYS 111 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.00 3i2aA1 LEU 112 H 0.12 0.14 0.15 -0.55 8.37 8.23 3i2aA1 LEU 112 HA 0.05 0.22 0.94 -0.75 4.35 4.80 3i2aA1 LEU 112 HB2 0.11 -0.03 -0.02 -0.04 1.64 1.66 3i2aA1 LEU 112 HB3 0.06 0.01 0.03 -0.04 1.64 1.69 3i2aA1 LEU 112 HG 0.12 0.03 -0.14 -0.04 1.64 1.60 3i2aA1 LEU 112 HD13 0.14 0.00 -0.14 -0.04 0.93 0.89 3i2aA1 LEU 112 HD23 0.06 0.02 -0.14 -0.04 0.89 0.78 3i2aA1 PRO 113 HA -0.01 0.12 0.53 -0.51 4.44 4.57 3i2aA1 PRO 113 HB2 -0.01 -0.07 0.07 -0.04 2.28 2.23 3i2aA1 PRO 113 HB3 -0.00 0.09 0.09 -0.04 2.02 2.15 3i2aA1 PRO 113 HG2 -0.01 -0.12 -0.00 -0.04 2.03 1.86 3i2aA1 PRO 113 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 3i2aA1 PRO 113 HD2 0.02 0.13 0.21 -0.04 3.68 4.00 3i2aA1 PRO 113 HD3 0.01 0.20 0.14 -0.04 3.65 3.96 3i2aA1 GLU 114 H -0.05 0.16 0.17 -0.55 8.60 8.34 3i2aA1 GLU 114 HA -0.13 0.11 0.38 -0.75 4.29 3.89 3i2aA1 GLU 114 HB2 -0.09 0.03 0.17 -0.04 2.09 2.16 3i2aA1 GLU 114 HB3 -0.07 -0.01 0.13 -0.04 1.99 1.99 3i2aA1 GLU 114 HG2 -0.13 0.02 0.01 -0.04 2.34 2.21 3i2aA1 GLU 114 HG3 -0.12 0.02 -0.09 -0.04 2.34 2.11 3i2aA1 LYS 115 H -0.04 0.06 -0.14 -0.55 8.42 7.74 3i2aA1 LYS 115 HA -0.04 0.14 0.33 -0.75 4.32 3.99 3i2aA1 LYS 115 HB2 0.02 0.09 0.06 -0.04 1.87 2.00 3i2aA1 LYS 115 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 3i2aA1 LYS 115 HG2 -0.01 -0.15 -0.03 -0.04 1.46 1.23 3i2aA1 LYS 115 HG3 -0.01 0.07 -0.22 -0.04 1.46 1.26 3i2aA1 LYS 115 HD2 0.06 0.04 -0.02 -0.04 1.69 1.73 3i2aA1 LYS 115 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 3i2aA1 LYS 115 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3i2aA1 LYS 115 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 3i2aA1 ASP 116 H -0.03 0.30 -0.54 -0.55 8.40 7.58 3i2aA1 ASP 116 HA -0.01 0.14 0.66 -0.75 4.63 4.67 3i2aA1 ASP 116 HB2 0.01 0.11 0.03 -0.04 2.71 2.82 3i2aA1 ASP 116 HB3 0.03 0.01 0.02 -0.04 2.70 2.71 3i2aA1 ILE 117 H -0.07 0.28 -0.08 -0.55 8.25 7.84 3i2aA1 ILE 117 HA 0.04 0.31 1.00 -0.75 4.18 4.77 3i2aA1 ILE 117 HB -0.13 -0.05 0.09 -0.04 1.89 1.76 3i2aA1 ILE 117 HG12 -0.21 0.11 0.16 -0.04 1.49 1.50 3i2aA1 ILE 117 HG13 -0.31 0.02 -0.11 -0.04 1.21 0.77 3i2aA1 ILE 117 HG23 0.04 0.03 -0.12 -0.04 0.93 0.83 3i2aA1 ILE 117 HD13 -0.87 -0.03 -0.06 -0.04 0.88 -0.12 3i2aA1 LEU 118 H -0.12 0.44 0.04 -0.55 8.37 8.19 3i2aA1 LEU 118 HA -0.10 0.07 0.29 -0.75 4.35 3.86 3i2aA1 LEU 118 HB2 -0.10 0.07 0.11 -0.04 1.64 1.69 3i2aA1 LEU 118 HB3 -0.07 -0.00 0.17 -0.04 1.64 1.69 3i2aA1 LEU 118 HG -0.18 -0.03 -0.03 -0.04 1.64 1.36 3i2aA1 LEU 118 HD13 -0.08 -0.03 -0.01 -0.04 0.93 0.77 3i2aA1 LEU 118 HD23 -0.06 -0.02 -0.20 -0.04 0.89 0.57 3i2aA1 VAL 119 H -0.21 0.56 0.08 -0.55 8.24 8.13 3i2aA1 VAL 119 HA -0.21 0.28 1.00 -0.75 4.13 4.44 3i2aA1 VAL 119 HB -0.28 -0.20 0.08 -0.04 2.12 1.68 3i2aA1 VAL 119 HG13 -0.09 -0.00 -0.39 -0.04 0.97 0.45 3i2aA1 VAL 119 HG23 -0.63 0.02 -0.11 -0.04 0.95 0.20 3i2aA1 PHE 120 H -0.03 0.37 0.22 -0.55 8.34 8.34 3i2aA1 PHE 120 HA -0.04 0.44 1.15 -0.75 4.62 5.41 3i2aA1 PHE 120 HB2 -0.12 0.12 0.01 -0.04 3.15 3.12 3i2aA1 PHE 120 HB3 -0.24 -0.07 -0.02 -0.04 3.06 2.70 3i2aA1 PHE 120 HD2 0.01 0.10 0.02 -0.04 7.28 7.37 3i2aA1 PHE 120 HE2 0.18 0.03 -0.10 -0.04 7.38 7.44 3i2aA1 PHE 120 HZ 0.31 -0.05 -0.21 -0.04 7.32 7.33 3i2aA1 LYS 121 H -0.03 0.46 0.24 -0.55 8.42 8.54 3i2aA1 LYS 121 HA -0.02 0.20 0.57 -0.75 4.32 4.32 3i2aA1 LYS 121 HB2 -0.04 0.09 -0.47 -0.04 1.87 1.41 3i2aA1 LYS 121 HB3 -0.05 -0.08 -0.16 -0.04 1.79 1.46 3i2aA1 LYS 121 HG2 0.02 0.01 -0.26 -0.04 1.46 1.19 3i2aA1 LYS 121 HG3 0.02 0.10 -0.24 -0.04 1.46 1.29 3i2aA1 LYS 121 HD2 -0.04 -0.06 -0.16 -0.04 1.69 1.39 3i2aA1 LYS 121 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 3i2aA1 LYS 121 HE2 -0.02 0.02 -0.64 -0.04 2.99 2.31 3i2aA1 LYS 121 HE3 -0.05 -0.05 -0.32 -0.04 2.99 2.53 3i2aA1 PHE 122 H 0.16 0.22 0.13 -0.55 8.34 8.29 3i2aA1 PHE 122 HA 0.07 0.31 0.97 -0.75 4.62 5.21 3i2aA1 PHE 122 HB2 -0.18 -0.01 0.08 -0.04 3.15 3.00 3i2aA1 PHE 122 HB3 -0.20 0.01 -0.08 -0.04 3.06 2.75 3i2aA1 PHE 122 HD2 -0.04 0.04 -0.16 -0.04 7.28 7.07 3i2aA1 PHE 122 HE2 -0.08 0.01 -0.21 -0.04 7.38 7.06 3i2aA1 PHE 122 HZ -0.16 0.01 -0.18 -0.04 7.32 6.94 3i2aA1 GLU 123 H 0.31 0.71 0.35 -0.55 8.60 9.42 3i2aA1 GLU 123 HA 0.21 0.12 0.98 -0.75 4.29 4.84 3i2aA1 GLU 123 HB2 0.14 0.01 -0.11 -0.04 2.09 2.09 3i2aA1 GLU 123 HB3 0.27 -0.04 0.08 -0.04 1.99 2.26 3i2aA1 GLU 123 HG2 0.18 0.17 -0.26 -0.04 2.34 2.39 3i2aA1 GLU 123 HG3 0.14 -0.01 -0.00 -0.04 2.34 2.43 3i2aA1 LYS 124 H 0.24 0.13 0.14 -0.55 8.42 8.37 3i2aA1 LYS 124 HA 0.06 0.15 0.52 -0.75 4.32 4.29 3i2aA1 LYS 124 HB2 0.23 0.03 0.10 -0.04 1.87 2.19 3i2aA1 LYS 124 HB3 0.13 -0.04 0.14 -0.04 1.79 1.97 3i2aA1 LYS 124 HG2 0.02 -0.08 -0.44 -0.04 1.46 0.92 3i2aA1 LYS 124 HG3 -0.05 0.08 -0.02 -0.04 1.46 1.43 3i2aA1 LYS 124 HD2 0.11 0.08 -0.00 -0.04 1.69 1.84 3i2aA1 LYS 124 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 3i2aA1 LYS 124 HE2 0.01 0.03 -0.03 -0.04 2.99 2.97 3i2aA1 LYS 124 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 3i2aA1 VAL 125 H -0.13 0.74 0.39 -0.55 8.24 8.70 3i2aA1 VAL 125 HA 0.05 0.10 0.82 -0.75 4.13 4.35 3i2aA1 VAL 125 HB 0.04 -0.04 -0.03 -0.04 2.12 2.05 3i2aA1 VAL 125 HG13 0.16 0.01 -0.11 -0.04 0.97 0.99 3i2aA1 VAL 125 HG23 0.08 0.01 -0.20 -0.04 0.95 0.80 3i2aA1 SER 126 H 0.00 0.13 0.07 -0.55 8.46 8.11 3i2aA1 SER 126 HA -0.02 0.08 0.50 -0.75 4.49 4.30 3i2aA1 SER 126 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 3i2aA1 SER 126 HB3 -0.06 -0.02 0.16 -0.04 3.93 3.96 3i2aA1 HIS 127 H -0.01 0.36 0.34 -0.55 8.41 8.56 3i2aA1 HIS 127 HA -0.05 0.10 0.74 -0.75 4.63 4.67 3i2aA1 HIS 127 HB2 -0.16 0.07 -0.05 -0.04 3.26 3.08 3i2aA1 HIS 127 HB3 -0.09 -0.01 -0.02 -0.04 3.20 3.04 3i2aA1 HIS 127 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.91 3i2aA1 HIS 127 HE1 0.03 -0.02 -0.15 -0.04 7.75 7.55 3i2aA1 SER 128 H 0.01 0.16 0.16 -0.55 8.46 8.24 3i2aA1 SER 128 HA -0.05 0.15 0.86 -0.75 4.49 4.69 3i2aA1 SER 128 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 3i2aA1 SER 128 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 3i2aA1 ASN 129 H -0.07 0.17 0.14 -0.55 8.53 8.23 3i2aA1 ASN 129 HA -0.04 0.00 0.36 -0.75 4.76 4.33 3i2aA1 ASN 129 HB2 -0.02 0.28 0.24 -0.04 2.88 3.34 3i2aA1 ASN 129 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 3i2aA1 ASN 129 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.89 3i2aA1 ASN 129 HD22 0.00 0.03 -0.05 -0.04 7.74 7.68 3i2aA1 ILE 130 H -0.13 0.15 -0.84 -0.55 8.25 6.88 3i2aA1 ILE 130 HA -0.09 0.27 1.01 -0.75 4.18 4.60 3i2aA1 ILE 130 HB -0.17 -0.03 -0.02 -0.04 1.89 1.64 3i2aA1 ILE 130 HG12 -0.06 0.05 -0.14 -0.04 1.49 1.31 3i2aA1 ILE 130 HG13 -0.22 -0.02 -0.34 -0.04 1.21 0.59 3i2aA1 ILE 130 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.72 3i2aA1 ILE 130 HD13 -0.31 0.00 -0.12 -0.04 0.88 0.42 3i2aA1 HIS 131 H -0.05 0.18 0.04 -0.55 8.41 8.03 3i2aA1 HIS 131 HA -0.24 0.20 1.03 -0.75 4.63 4.87 3i2aA1 HIS 131 HB2 -0.01 0.02 0.05 -0.04 3.26 3.28 3i2aA1 HIS 131 HB3 -0.08 0.00 0.02 -0.04 3.20 3.10 3i2aA1 HIS 131 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.92 3i2aA1 HIS 131 HE1 -0.01 -0.01 -0.16 -0.04 7.75 7.52 3i2aA1 VAL 132 H -0.39 0.31 0.19 -0.55 8.24 7.80 3i2aA1 VAL 132 HA -0.24 0.34 1.00 -0.75 4.13 4.47 3i2aA1 VAL 132 HB -0.27 0.02 0.04 -0.04 2.12 1.87 3i2aA1 VAL 132 HG13 -0.13 0.02 -0.06 -0.04 0.97 0.76 3i2aA1 VAL 132 HG23 -0.78 -0.01 -0.24 -0.04 0.95 -0.13 3i2aA1 TYR 133 H 0.09 0.64 0.41 -0.55 8.29 8.88 3i2aA1 TYR 133 HA 0.12 0.26 0.97 -0.75 4.56 5.16 3i2aA1 TYR 133 HB2 0.22 -0.03 -0.12 -0.04 3.06 3.09 3i2aA1 TYR 133 HB3 0.30 -0.03 -0.04 -0.04 2.98 3.17 3i2aA1 TYR 133 HD2 0.03 -0.01 -0.35 -0.04 7.15 6.78 3i2aA1 TYR 133 HE2 -0.01 0.12 -0.08 -0.04 6.85 6.84 3i2aA1 LYS 134 H 0.33 0.60 0.39 -0.55 8.42 9.18 3i2aA1 LYS 134 HA 0.21 0.31 0.86 -0.75 4.32 4.95 3i2aA1 LYS 134 HB2 0.31 -0.02 0.10 -0.04 1.87 2.22 3i2aA1 LYS 134 HB3 0.39 -0.01 0.01 -0.04 1.79 2.13 3i2aA1 LYS 134 HG2 0.06 0.24 0.01 -0.04 1.46 1.73 3i2aA1 LYS 134 HG3 0.12 -0.06 -0.14 -0.04 1.46 1.34 3i2aA1 LYS 134 HD2 0.10 -0.02 -0.07 -0.04 1.69 1.65 3i2aA1 LYS 134 HD3 -0.33 -0.02 -0.06 -0.04 1.68 1.22 3i2aA1 LYS 134 HE2 -0.07 0.06 -0.08 -0.04 2.99 2.86 3i2aA1 LYS 134 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.86 3i2aA1 LEU 135 H 0.22 0.26 0.15 -0.55 8.37 8.46 3i2aA1 LEU 135 HA -0.10 0.21 1.01 -0.75 4.35 4.73 3i2aA1 LEU 135 HB2 0.03 -0.01 -0.11 -0.04 1.64 1.51 3i2aA1 LEU 135 HB3 0.11 -0.03 0.15 -0.04 1.64 1.83 3i2aA1 LEU 135 HG 0.11 0.04 -0.27 -0.04 1.64 1.48 3i2aA1 LEU 135 HD13 -0.63 0.01 -0.11 -0.04 0.93 0.17 3i2aA1 LEU 135 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 3i2aA1 LEU 136 H -0.05 0.89 0.39 -0.55 8.37 9.05 3i2aA1 LEU 136 HA -0.11 0.16 0.94 -0.75 4.35 4.59 3i2aA1 LEU 136 HB2 -0.09 0.04 0.05 -0.04 1.64 1.61 3i2aA1 LEU 136 HB3 -0.17 -0.01 -0.09 -0.04 1.64 1.33 3i2aA1 LEU 136 HG -0.23 -0.07 -0.24 -0.04 1.64 1.06 3i2aA1 LEU 136 HD13 -0.09 -0.01 -0.18 -0.04 0.93 0.62 3i2aA1 LEU 136 HD23 -0.95 0.01 -0.30 -0.04 0.89 -0.40 3i2aA1 TYR 137 H 0.03 0.85 0.40 -0.55 8.29 9.01 3i2aA1 TYR 137 HA -0.12 0.40 0.98 -0.75 4.56 5.07 3i2aA1 TYR 137 HB2 0.07 -0.00 -0.14 -0.04 3.06 2.95 3i2aA1 TYR 137 HB3 -0.00 -0.04 -0.04 -0.04 2.98 2.85 3i2aA1 TYR 137 HD2 -0.23 0.06 -0.06 -0.04 7.15 6.88 3i2aA1 TYR 137 HE2 -0.12 0.01 -0.07 -0.04 6.85 6.63 3i2aA1 CYS 138 H -0.60 0.66 0.18 -0.55 8.50 8.19 3i2aA1 CYS 138 HA -0.44 0.19 1.01 -0.75 4.58 4.58 3i2aA1 CYS 138 HB2 -0.24 0.09 0.08 -0.04 2.97 2.87 3i2aA1 CYS 138 HB3 -0.21 -0.21 -0.50 -0.04 2.97 2.01 3i2aA1 GLN 139 H -0.60 0.07 0.06 -0.55 8.47 7.46 3i2aA1 GLN 139 HA -0.25 0.10 0.32 -0.75 4.36 3.77 3i2aA1 GLN 139 HB2 0.03 -0.12 0.12 -0.04 2.15 2.14 3i2aA1 GLN 139 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 3i2aA1 GLN 139 HG2 -0.19 0.01 0.09 -0.04 2.40 2.28 3i2aA1 GLN 139 HG3 -0.08 -0.02 -0.16 -0.04 2.39 2.08 3i2aA1 GLN 139 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 3i2aA1 GLN 139 HE22 -0.02 -0.01 -0.11 -0.04 7.69 7.52 3i2aA1 HIS 140 H 0.16 0.09 0.06 -0.55 8.41 8.17 3i2aA1 HIS 140 HA -0.08 0.36 0.91 -0.75 4.63 5.07 3i2aA1 HIS 140 HB2 -0.04 0.12 0.11 -0.04 3.26 3.41 3i2aA1 HIS 140 HB3 -0.03 0.02 0.11 -0.04 3.20 3.25 3i2aA1 HIS 140 HD2 -0.02 0.07 0.06 -0.04 6.97 7.03 3i2aA1 HIS 140 HE1 -0.01 -0.00 0.07 -0.04 7.75 7.76 3i2aA1 ASP 141 H -0.10 0.34 -0.31 -0.55 8.40 7.78 3i2aA1 ASP 141 HA -0.16 0.08 0.47 -0.75 4.63 4.26 3i2aA1 ASP 141 HB2 -0.09 -0.01 -0.11 -0.04 2.71 2.46 3i2aA1 ASP 141 HB3 -0.10 0.03 -0.24 -0.04 2.70 2.36 3i2aA1 GLU 142 H -0.73 0.71 -0.51 -0.55 8.60 7.52 3i2aA1 GLU 142 HA -0.33 0.00 0.28 -0.75 4.29 3.49 3i2aA1 GLU 142 HB2 -0.19 -0.02 -0.24 -0.04 2.09 1.60 3i2aA1 GLU 142 HB3 -0.13 0.31 0.12 -0.04 1.99 2.25 3i2aA1 GLU 142 HG2 -0.08 -0.08 0.12 -0.04 2.34 2.26 3i2aA1 GLU 142 HG3 -0.09 0.01 0.02 -0.04 2.34 2.24 3i2aA1 GLU 143 H -0.09 0.04 0.25 -0.55 8.60 8.25 3i2aA1 GLU 143 HA -0.05 0.25 1.05 -0.75 4.29 4.78 3i2aA1 GLU 143 HB2 -0.04 -0.07 0.08 -0.04 2.09 2.01 3i2aA1 GLU 143 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.90 3i2aA1 GLU 143 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 3i2aA1 GLU 143 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 3i2aA1 ASP 144 H -0.06 0.00 0.10 -0.55 8.40 7.89 3i2aA1 ASP 144 HA -0.04 0.06 0.46 -0.75 4.63 4.36 3i2aA1 ASP 144 HB2 -0.05 -0.06 0.24 -0.04 2.71 2.80 3i2aA1 ASP 144 HB3 -0.04 -0.05 0.15 -0.04 2.70 2.71 3i2aA1 VAL 145 H -0.06 0.19 0.19 -0.55 8.24 8.02 3i2aA1 VAL 145 HA -0.08 0.24 0.73 -0.75 4.13 4.26 3i2aA1 VAL 145 HB -0.06 -0.04 -0.01 -0.04 2.12 1.96 3i2aA1 VAL 145 HG13 -0.09 0.01 -0.03 -0.04 0.97 0.82 3i2aA1 VAL 145 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 3i2aA1 LYS 146 H -0.13 0.28 -0.06 -0.55 8.42 7.96 3i2aA1 LYS 146 HA -0.08 0.12 0.61 -0.75 4.32 4.22 3i2aA1 LYS 146 HB2 -0.08 0.08 -0.27 -0.04 1.87 1.57 3i2aA1 LYS 146 HB3 -0.10 -0.06 -0.00 -0.04 1.79 1.59 3i2aA1 LYS 146 HG2 -0.06 -0.03 -0.07 -0.04 1.46 1.27 3i2aA1 LYS 146 HG3 -0.08 -0.05 -0.21 -0.04 1.46 1.08 3i2aA1 LYS 146 HD2 -0.06 0.03 -0.05 -0.04 1.69 1.57 3i2aA1 LYS 146 HD3 -0.05 0.02 0.00 -0.04 1.68 1.61 3i2aA1 LYS 146 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.82 3i2aA1 LYS 146 HE3 -0.04 -0.01 -0.15 -0.04 2.99 2.75 3i2aA1 CYS 147 H -0.09 0.21 -0.01 -0.55 8.50 8.05 3i2aA1 CYS 147 HA -0.18 0.24 0.82 -0.75 4.58 4.72 3i2aA1 CYS 147 HB2 -0.10 0.01 0.09 -0.04 2.97 2.92 3i2aA1 CYS 147 HB3 -0.15 0.02 -0.12 -0.04 2.97 2.68 3i2aA1 ASP 148 H -0.13 0.21 0.28 -0.55 8.40 8.21 3i2aA1 ASP 148 HA -0.09 0.18 0.79 -0.75 4.63 4.76 3i2aA1 ASP 148 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 3i2aA1 ASP 148 HB3 -0.04 0.02 -0.14 -0.04 2.70 2.50 3i2aA1 GLN 149 H -0.12 0.23 0.33 -0.55 8.47 8.36 3i2aA1 GLN 149 HA 0.09 0.21 0.99 -0.75 4.36 4.90 3i2aA1 GLN 149 HB2 0.15 0.03 0.14 -0.04 2.15 2.43 3i2aA1 GLN 149 HB3 0.15 0.05 0.06 -0.04 2.02 2.24 3i2aA1 GLN 149 HG2 0.07 0.08 -0.09 -0.04 2.40 2.41 3i2aA1 GLN 149 HG3 0.02 -0.11 -0.17 -0.04 2.39 2.08 3i2aA1 GLN 149 HE21 0.10 -0.03 -0.04 -0.04 6.97 6.96 3i2aA1 GLN 149 HE22 0.08 0.02 -0.06 -0.04 7.69 7.69 3i2aA1 TYR 150 H 0.30 0.42 0.29 -0.55 8.29 8.75 3i2aA1 TYR 150 HA 0.11 0.22 1.15 -0.75 4.56 5.29 3i2aA1 TYR 150 HB2 0.06 0.00 -0.02 -0.04 3.06 3.06 3i2aA1 TYR 150 HB3 0.07 0.03 0.13 -0.04 2.98 3.17 3i2aA1 TYR 150 HD2 0.06 0.00 -0.14 -0.04 7.15 7.04 3i2aA1 TYR 150 HE2 0.06 0.01 -0.13 -0.04 6.85 6.74 3i2aA1 ILE 151 H 0.25 0.55 0.36 -0.55 8.25 8.85 3i2aA1 ILE 151 HA 0.13 0.23 0.96 -0.75 4.18 4.74 3i2aA1 ILE 151 HB 0.16 -0.05 0.14 -0.04 1.89 2.09 3i2aA1 ILE 151 HG12 0.26 0.02 -0.29 -0.04 1.49 1.44 3i2aA1 ILE 151 HG13 0.30 -0.02 -0.18 -0.04 1.21 1.27 3i2aA1 ILE 151 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.83 3i2aA1 ILE 151 HD13 0.13 0.00 -0.28 -0.04 0.88 0.69 3i2aA1 GLY 152 H 0.07 0.89 0.34 -0.55 8.43 9.19 3i2aA1 GLY 152 HA2 0.05 0.09 0.92 -0.51 4.01 4.56 3i2aA1 GLY 152 HA3 0.05 0.08 0.30 -0.51 4.01 3.93 3i2aA1 ILE 153 H 0.01 0.24 0.16 -0.55 8.25 8.11 3i2aA1 ILE 153 HA 0.02 0.40 1.02 -0.75 4.18 4.87 3i2aA1 ILE 153 HB -0.04 -0.04 0.06 -0.04 1.89 1.84 3i2aA1 ILE 153 HG12 -0.01 0.08 -0.23 -0.04 1.49 1.29 3i2aA1 ILE 153 HG13 -0.01 -0.11 -0.29 -0.04 1.21 0.77 3i2aA1 ILE 153 HG23 -0.04 -0.01 -0.33 -0.04 0.93 0.51 3i2aA1 ILE 153 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 3i2aA1 HIS 154 H 0.06 0.86 0.16 -0.55 8.41 8.95 3i2aA1 HIS 154 HA -0.01 0.14 0.97 -0.75 4.63 4.97 3i2aA1 HIS 154 HB2 -0.01 -0.00 -0.11 -0.04 3.26 3.11 3i2aA1 HIS 154 HB3 -0.01 -0.01 0.07 -0.04 3.20 3.21 3i2aA1 HIS 154 HD2 -0.01 -0.09 -0.09 -0.04 6.97 6.73 3i2aA1 HIS 154 HE1 0.00 -0.05 0.01 -0.04 7.75 7.66 3i2aA1 ARG 155 H -0.16 0.15 0.02 -0.55 8.46 7.91 3i2aA1 ARG 155 HA -0.14 0.08 0.31 -0.75 4.34 3.84 3i2aA1 ARG 155 HB2 -0.11 -0.01 0.10 -0.04 1.90 1.83 3i2aA1 ARG 155 HB3 -0.13 0.03 -0.07 -0.04 1.80 1.58 3i2aA1 ARG 155 HG2 -0.06 0.02 -0.07 -0.04 1.67 1.52 3i2aA1 ARG 155 HG3 -0.08 -0.00 -0.22 -0.04 1.67 1.33 3i2aA1 ARG 155 HD2 -0.06 0.02 -0.06 -0.04 3.22 3.07 3i2aA1 ARG 155 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 3i2aA1 ASP 156 H -0.12 0.22 0.19 -0.55 8.40 8.14 3i2aA1 ASP 156 HA -0.19 0.29 0.90 -0.75 4.63 4.87 3i2aA1 ASP 156 HB2 -0.03 -0.09 0.21 -0.04 2.71 2.76 3i2aA1 ASP 156 HB3 -0.05 0.19 0.10 -0.04 2.70 2.90 3i2aA1 ARG 157 H -0.03 0.00 0.16 -0.55 8.46 8.04 3i2aA1 ARG 157 HA -0.02 0.12 0.34 -0.75 4.34 4.03 3i2aA1 ARG 157 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.91 3i2aA1 ARG 157 HB3 -0.01 0.06 0.07 -0.04 1.80 1.88 3i2aA1 ARG 157 HG2 0.00 0.04 0.07 -0.04 1.67 1.74 3i2aA1 ARG 157 HG3 0.00 0.05 0.10 -0.04 1.67 1.79 3i2aA1 ARG 157 HD2 -0.01 0.00 0.25 -0.04 3.22 3.43 3i2aA1 ARG 157 HD3 0.01 0.02 0.09 -0.04 3.22 3.29 3i2aA1 ASN 158 H -0.03 -0.01 -0.18 -0.55 8.53 7.77 3i2aA1 ASN 158 HA -0.02 0.20 0.63 -0.75 4.76 4.82 3i2aA1 ASN 158 HB2 -0.02 -0.09 0.06 -0.04 2.88 2.79 3i2aA1 ASN 158 HB3 -0.02 0.06 0.04 -0.04 2.79 2.83 3i2aA1 ASN 158 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 3i2aA1 ASN 158 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 3i2aA1 GLY 159 H -0.05 0.39 -0.32 -0.55 8.43 7.92 3i2aA1 GLY 159 HA2 -0.05 0.07 0.24 -0.51 4.01 3.76 3i2aA1 GLY 159 HA3 -0.03 0.20 0.76 -0.51 4.01 4.43 3i2aA1 ASN 160 H -0.04 -0.08 -0.08 -0.55 8.53 7.78 3i2aA1 ASN 160 HA -0.04 0.16 0.49 -0.75 4.76 4.62 3i2aA1 ASN 160 HB2 -0.04 -0.12 0.11 -0.04 2.88 2.80 3i2aA1 ASN 160 HB3 -0.04 0.08 -0.14 -0.04 2.79 2.66 3i2aA1 ASN 160 HD21 -0.02 0.10 -0.04 -0.04 7.03 7.02 3i2aA1 ASN 160 HD22 -0.03 -0.13 -0.01 -0.04 7.74 7.53 3i2aA1 ARG 161 H -0.04 0.30 0.10 -0.55 8.46 8.26 3i2aA1 ARG 161 HA -0.06 0.03 0.34 -0.75 4.34 3.89 3i2aA1 ARG 161 HB2 -0.04 0.07 0.26 -0.04 1.90 2.15 3i2aA1 ARG 161 HB3 -0.05 -0.01 0.02 -0.04 1.80 1.72 3i2aA1 ARG 161 HG2 -0.05 -0.06 -0.07 -0.04 1.67 1.45 3i2aA1 ARG 161 HG3 -0.04 0.06 0.12 -0.04 1.67 1.78 3i2aA1 ARG 161 HD2 -0.03 0.17 -0.10 -0.04 3.22 3.21 3i2aA1 ARG 161 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 3i2aA1 ARG 162 H -0.04 0.52 0.08 -0.55 8.46 8.46 3i2aA1 ARG 162 HA -0.04 0.12 0.52 -0.75 4.34 4.18 3i2aA1 ARG 162 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 3i2aA1 ARG 162 HB3 -0.01 0.07 0.01 -0.04 1.80 1.83 3i2aA1 ARG 162 HG2 -0.03 -0.07 -0.14 -0.04 1.67 1.39 3i2aA1 ARG 162 HG3 -0.03 0.18 0.06 -0.04 1.67 1.85 3i2aA1 ARG 162 HD2 0.04 0.03 -0.01 -0.04 3.22 3.25 3i2aA1 ARG 162 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 3i2aA1 LEU 163 H -0.08 0.62 0.40 -0.55 8.37 8.76 3i2aA1 LEU 163 HA -0.01 0.31 0.81 -0.75 4.35 4.70 3i2aA1 LEU 163 HB2 -0.17 0.10 0.16 -0.04 1.64 1.68 3i2aA1 LEU 163 HB3 -0.08 -0.06 -0.00 -0.04 1.64 1.45 3i2aA1 LEU 163 HG -0.01 0.06 -0.07 -0.04 1.64 1.58 3i2aA1 LEU 163 HD13 -0.05 -0.01 -0.24 -0.04 0.93 0.58 3i2aA1 LEU 163 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.57 3i2aA1 VAL 164 H 0.02 0.67 0.33 -0.55 8.24 8.71 3i2aA1 VAL 164 HA -0.02 0.07 0.98 -0.75 4.13 4.40 3i2aA1 VAL 164 HB -0.01 0.16 0.06 -0.04 2.12 2.29 3i2aA1 VAL 164 HG13 0.03 -0.01 -0.37 -0.04 0.97 0.58 3i2aA1 VAL 164 HG23 0.03 -0.01 -0.38 -0.04 0.95 0.55 3i2aA1 VAL 165 H -0.03 0.63 0.22 -0.55 8.24 8.51 3i2aA1 VAL 165 HA 0.06 0.19 0.69 -0.75 4.13 4.31 3i2aA1 VAL 165 HB -0.01 -0.01 0.15 -0.04 2.12 2.22 3i2aA1 VAL 165 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 3i2aA1 VAL 165 HG23 -0.16 -0.01 -0.12 -0.04 0.95 0.62 3i2aA1 THR 166 H 0.12 0.96 0.37 -0.55 8.28 9.18 3i2aA1 THR 166 HA 0.04 0.16 0.85 -0.75 4.39 4.70 3i2aA1 THR 166 HB 0.05 0.08 -0.23 -0.04 4.32 4.18 3i2aA1 THR 166 HG23 0.09 0.09 -0.58 -0.04 1.22 0.78 3i2aA1 GLU 167 H 0.05 0.11 0.17 -0.55 8.60 8.39 3i2aA1 GLU 167 HA 0.13 0.21 0.91 -0.75 4.29 4.79 3i2aA1 GLU 167 HB2 0.05 0.01 0.00 -0.04 2.09 2.11 3i2aA1 GLU 167 HB3 0.07 0.06 0.14 -0.04 1.99 2.21 3i2aA1 GLU 167 HG2 0.04 -0.06 0.00 -0.04 2.34 2.29 3i2aA1 GLU 167 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 3i2aA1 GLU 168 H 0.04 -0.13 0.07 -0.55 8.60 8.04 3i2aA1 GLU 168 HA 0.02 0.31 1.06 -0.75 4.29 4.93 3i2aA1 GLU 168 HB2 0.03 -0.08 0.01 -0.04 2.09 2.01 3i2aA1 GLU 168 HB3 0.02 0.03 -0.02 -0.04 1.99 1.99 3i2aA1 GLU 168 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.31 3i2aA1 GLU 168 HG3 0.02 0.04 0.09 -0.04 2.34 2.44 3i2aA1 ASN 169 H 0.02 -0.08 -0.05 -0.55 8.53 7.88 3i2aA1 ASN 169 HA -0.01 0.34 1.03 -0.75 4.76 5.37 3i2aA1 ASN 169 HB2 0.02 -0.05 -0.10 -0.04 2.88 2.71 3i2aA1 ASN 169 HB3 0.02 -0.04 0.17 -0.04 2.79 2.90 3i2aA1 ASN 169 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 3i2aA1 ASN 169 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 3i2aA1 PRO 170 HA 0.04 0.10 0.41 -0.51 4.44 4.48 3i2aA1 PRO 170 HB2 -0.09 0.16 0.00 -0.04 2.28 2.31 3i2aA1 PRO 170 HB3 -0.17 -0.06 -0.02 -0.04 2.02 1.72 3i2aA1 PRO 170 HG2 -0.16 0.04 -0.00 -0.04 2.03 1.86 3i2aA1 PRO 170 HG3 -0.54 0.03 -0.06 -0.04 2.03 1.42 3i2aA1 PRO 170 HD2 -0.09 0.22 -0.01 -0.04 3.68 3.76 3i2aA1 PRO 170 HD3 -0.14 0.05 -0.38 -0.04 3.65 3.14 3i2aA1 LEU 171 H 0.07 0.54 0.42 -0.55 8.37 8.86 3i2aA1 LEU 171 HA 0.01 0.03 0.52 -0.75 4.35 4.17 3i2aA1 LEU 171 HB2 0.09 0.13 0.17 -0.04 1.64 1.99 3i2aA1 LEU 171 HB3 0.09 0.03 -0.12 -0.04 1.64 1.59 3i2aA1 LEU 171 HG 0.03 -0.10 -0.06 -0.04 1.64 1.46 3i2aA1 LEU 171 HD13 0.06 0.00 -0.17 -0.04 0.93 0.79 3i2aA1 LEU 171 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 3i2aA1 GLU 172 H 0.06 0.19 0.21 -0.55 8.60 8.51 3i2aA1 GLU 172 HA 0.12 0.27 0.84 -0.75 4.29 4.76 3i2aA1 GLU 172 HB2 0.11 0.14 0.11 -0.04 2.09 2.41 3i2aA1 GLU 172 HB3 0.11 -0.02 0.06 -0.04 1.99 2.10 3i2aA1 GLU 172 HG2 0.08 0.04 -0.09 -0.04 2.34 2.32 3i2aA1 GLU 172 HG3 0.06 0.02 -0.19 -0.04 2.34 2.18 3i2aA1 LEU 173 H 0.16 0.71 0.38 -0.55 8.37 9.07 3i2aA1 LEU 173 HA 0.14 0.21 0.84 -0.75 4.35 4.80 3i2aA1 LEU 173 HB2 0.27 -0.05 -0.19 -0.04 1.64 1.63 3i2aA1 LEU 173 HB3 0.19 0.03 -0.12 -0.04 1.64 1.69 3i2aA1 LEU 173 HG 0.19 -0.05 -0.51 -0.04 1.64 1.23 3i2aA1 LEU 173 HD13 0.30 -0.01 -0.23 -0.04 0.93 0.95 3i2aA1 LEU 173 HD23 0.15 0.01 -0.28 -0.04 0.89 0.73 3i2aA1 VAL 174 H 0.12 0.52 0.28 -0.55 8.24 8.61 3i2aA1 VAL 174 HA 0.08 0.29 0.95 -0.75 4.13 4.70 3i2aA1 VAL 174 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 3i2aA1 VAL 174 HG13 -0.18 0.03 -0.12 -0.04 0.97 0.66 3i2aA1 VAL 174 HG23 0.09 0.05 -0.06 -0.04 0.95 0.99 3i2aA1 LEU 175 H 0.08 0.26 0.22 -0.55 8.37 8.38 3i2aA1 LEU 175 HA 0.09 0.35 1.05 -0.75 4.35 5.08 3i2aA1 LEU 175 HB2 -0.10 -0.03 0.09 -0.04 1.64 1.55 3i2aA1 LEU 175 HB3 -0.14 0.02 -0.05 -0.04 1.64 1.42 3i2aA1 LEU 175 HG -0.10 -0.04 -0.28 -0.04 1.64 1.18 3i2aA1 LEU 175 HD13 -0.77 0.01 -0.16 -0.04 0.93 -0.03 3i2aA1 LEU 175 HD23 -0.17 0.03 -0.19 -0.04 0.89 0.53 3i2aA1 LEU 176 H 0.21 0.70 0.33 -0.55 8.37 9.05 3i2aA1 LEU 176 HA 0.15 -0.01 1.02 -0.75 4.35 4.76 3i2aA1 LEU 176 HB2 0.15 0.03 -0.04 -0.04 1.64 1.74 3i2aA1 LEU 176 HB3 0.30 0.00 0.14 -0.04 1.64 2.04 3i2aA1 LEU 176 HG 0.22 0.14 -0.23 -0.04 1.64 1.73 3i2aA1 LEU 176 HD13 0.09 -0.04 0.05 -0.04 0.93 0.99 3i2aA1 LEU 176 HD23 0.12 0.01 -0.04 -0.04 0.89 0.94 3i2aA1 LYS 177 H 0.10 0.06 0.14 -0.55 8.42 8.16 3i2aA1 LYS 177 HA -0.51 0.13 0.52 -0.75 4.32 3.71 3i2aA1 LYS 177 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.86 3i2aA1 LYS 177 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.79 3i2aA1 LYS 177 HG2 -0.11 -0.04 -0.05 -0.04 1.46 1.21 3i2aA1 LYS 177 HG3 -0.17 0.00 -0.40 -0.04 1.46 0.85 3i2aA1 LYS 177 HD2 -0.81 0.19 0.23 -0.04 1.69 1.26 3i2aA1 LYS 177 HD3 -0.59 -0.09 0.03 -0.04 1.68 0.99 3i2aA1 LYS 177 HE2 -0.18 -0.09 0.03 -0.04 2.99 2.70 3i2aA1 LYS 177 HE3 -0.23 0.21 0.01 -0.04 2.99 2.94 3i2aA1 ALA 178 H -0.51 0.56 0.42 -0.55 8.40 8.32 3i2aA1 ALA 178 HA -0.30 0.03 0.62 -0.75 4.34 3.94 3i2aA1 ALA 178 HB3 -0.72 0.00 -0.05 -0.04 1.41 0.60 3i2aA1 LYS 179 H -0.01 0.11 0.05 -0.55 8.42 8.03 3i2aA1 LYS 179 HA -0.07 0.16 0.33 -0.75 4.32 3.98