============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 3 1.000 15.845 15.418 33.030 -99.200 -91.000 HIS 12 0.900 11.295 -5.076 18.020 -99.200 -91.000 PHE 25 1.000 21.206 13.926 19.794 -99.200 -91.000 TYR 36 0.840 30.051 12.361 12.633 -99.200 -91.000 PHE 42 1.000 21.019 4.111 16.476 -99.200 -91.000 HIS 45 0.900 34.576 3.172 20.921 -99.200 -91.000 HIS 46 0.900 30.114 8.238 20.376 -99.200 -91.000 PHE 64 1.000 27.090 10.056 28.118 -99.200 -91.000 TYR 67 0.840 37.455 9.189 24.654 -99.200 -91.000 PHE 72 1.000 39.436 12.463 27.860 -99.200 -91.000 PHE 77 1.000 26.011 14.049 17.298 -99.200 -91.000 TYR 89 0.840 10.999 20.361 29.576 -99.200 -91.000 PHE 97 1.000 26.943 14.305 30.188 -99.200 -91.000 HIS 100 0.900 25.605 8.768 34.055 -99.200 -91.000 TYR 108 0.840 39.607 18.111 33.986 -99.200 -91.000 TYR 112 0.840 36.681 19.837 18.969 -99.200 -91.000 PHE 116 1.000 23.543 27.961 19.114 -99.200 -91.000 TYR 120 0.840 23.219 25.327 26.228 -99.200 -91.000 PHE 121 1.000 28.035 23.041 24.830 -99.200 -91.000 PHE 126 1.000 30.714 21.952 29.062 -99.200 -91.000 HIS 130 0.900 40.792 23.145 26.675 -99.200 -91.000 TRP 137 1.040 42.721 17.646 24.896 -99.200 -91.000 TRP6 137 1.020 42.952 17.996 22.571 -99.200 -91.000 TYR 140 0.840 43.500 8.508 24.947 -99.200 -91.000 TYR 144 0.840 37.492 17.337 14.478 -99.200 -91.000 TYR 153 0.840 37.592 19.956 38.532 -99.200 -91.000 HIS 155 0.900 35.743 19.870 43.798 -99.200 -91.000 TYR 157 0.840 34.726 17.787 48.005 -99.200 -91.000 TYR 160 0.840 28.772 19.607 39.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2cA1 LEU 49 HA -0.22 0.10 0.37 -0.75 4.35 3.85 1q2cA1 LEU 49 HB2 -0.07 -0.03 0.08 -0.04 1.64 1.58 1q2cA1 LEU 49 HB3 -0.04 -0.00 0.10 -0.04 1.64 1.66 1q2cA1 LEU 49 HG -0.11 0.00 -0.05 -0.04 1.64 1.44 1q2cA1 LEU 49 HD13 -0.52 0.01 -0.25 -0.04 0.93 0.13 1q2cA1 LEU 49 HD23 -0.47 0.00 -0.07 -0.04 0.89 0.31 1q2cA1 ASP 50 H -0.26 0.54 0.33 -0.55 8.40 8.46 1q2cA1 ASP 50 HA -0.07 0.24 0.96 -0.75 4.63 5.01 1q2cA1 ASP 50 HB2 -0.10 -0.09 0.05 -0.04 2.71 2.53 1q2cA1 ASP 50 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.60 1q2cA1 PHE 51 H 0.16 0.23 0.05 -0.55 8.34 8.23 1q2cA1 PHE 51 HA 0.00 0.43 1.01 -0.75 4.62 5.31 1q2cA1 PHE 51 HB2 0.03 -0.00 0.18 -0.04 3.15 3.32 1q2cA1 PHE 51 HB3 0.04 0.01 -0.01 -0.04 3.06 3.06 1q2cA1 PHE 51 HD2 0.03 0.01 -0.13 -0.04 7.28 7.15 1q2cA1 PHE 51 HE2 0.04 0.01 -0.16 -0.04 7.38 7.23 1q2cA1 PHE 51 HZ 0.06 -0.02 -0.14 -0.04 7.32 7.18 1q2cA1 ASP 52 H 0.01 0.28 0.05 -0.55 8.40 8.18 1q2cA1 ASP 52 HA 0.05 0.25 1.10 -0.75 4.63 5.27 1q2cA1 ASP 52 HB2 -0.00 -0.04 -0.06 -0.04 2.71 2.56 1q2cA1 ASP 52 HB3 0.01 0.11 0.02 -0.04 2.70 2.80 1q2cA1 ILE 53 H 0.01 0.16 0.19 -0.55 8.25 8.06 1q2cA1 ILE 53 HA 0.05 0.15 0.67 -0.75 4.18 4.29 1q2cA1 ILE 53 HB 0.01 -0.04 0.16 -0.04 1.89 1.98 1q2cA1 ILE 53 HG12 -0.20 -0.03 0.05 -0.04 1.49 1.27 1q2cA1 ILE 53 HG13 -0.21 0.04 0.01 -0.04 1.21 1.01 1q2cA1 ILE 53 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 1q2cA1 ILE 53 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.66 1q2cA1 LEU 54 H 0.02 1.00 0.43 -0.55 8.37 9.27 1q2cA1 LEU 54 HA -0.01 0.05 0.80 -0.75 4.35 4.44 1q2cA1 LEU 54 HB2 -0.02 -0.02 -0.05 -0.04 1.64 1.52 1q2cA1 LEU 54 HB3 -0.04 0.00 0.11 -0.04 1.64 1.68 1q2cA1 LEU 54 HG -0.04 0.05 -0.20 -0.04 1.64 1.40 1q2cA1 LEU 54 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1q2cA1 LEU 54 HD23 -0.07 -0.04 -0.25 -0.04 0.89 0.50 1q2cA1 THR 55 H -0.00 0.15 0.14 -0.55 8.28 8.01 1q2cA1 THR 55 HA -0.02 0.17 0.62 -0.75 4.39 4.41 1q2cA1 THR 55 HB 0.00 -0.07 0.13 -0.04 4.32 4.34 1q2cA1 THR 55 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1q2cA1 ASN 56 H -0.02 0.30 0.12 -0.55 8.53 8.39 1q2cA1 ASN 56 HA 0.00 0.01 0.55 -0.75 4.76 4.57 1q2cA1 ASN 56 HB2 -0.06 0.11 0.10 -0.04 2.88 2.98 1q2cA1 ASN 56 HB3 -0.02 0.09 0.22 -0.04 2.79 3.05 1q2cA1 ASN 56 HD21 0.13 0.05 0.08 -0.04 7.03 7.26 1q2cA1 ASN 56 HD22 0.03 0.17 -0.01 -0.04 7.74 7.88 1q2cA1 ASP 57 H 0.00 0.29 -0.18 -0.55 8.40 7.97 1q2cA1 ASP 57 HA 0.00 0.31 0.72 -0.75 4.63 4.91 1q2cA1 ASP 57 HB2 -0.00 0.05 0.15 -0.04 2.71 2.87 1q2cA1 ASP 57 HB3 0.00 0.03 -0.05 -0.04 2.70 2.64 1q2cA1 GLY 58 H 0.02 0.12 -0.30 -0.55 8.43 7.72 1q2cA1 GLY 58 HA2 -0.01 0.04 0.25 -0.51 4.01 3.77 1q2cA1 GLY 58 HA3 -0.02 0.15 0.41 -0.51 4.01 4.03 1q2cA1 THR 59 H -0.01 -0.04 -0.32 -0.55 8.28 7.36 1q2cA1 THR 59 HA -0.09 0.25 0.73 -0.75 4.39 4.53 1q2cA1 THR 59 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 1q2cA1 THR 59 HG23 -0.00 0.08 -0.05 -0.04 1.22 1.20 1q2cA1 HIS 60 H -0.05 0.23 0.15 -0.55 8.41 8.19 1q2cA1 HIS 60 HA 0.01 0.11 0.35 -0.75 4.63 4.34 1q2cA1 HIS 60 HB2 0.00 -0.03 0.12 -0.04 3.26 3.31 1q2cA1 HIS 60 HB3 0.00 0.05 0.02 -0.04 3.20 3.23 1q2cA1 HIS 60 HD2 -0.00 -0.01 0.08 -0.04 6.97 7.00 1q2cA1 HIS 60 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 1q2cA1 ARG 61 H 0.09 0.07 -0.19 -0.55 8.46 7.88 1q2cA1 ARG 61 HA 0.04 0.13 0.40 -0.75 4.34 4.16 1q2cA1 ARG 61 HB2 0.04 0.04 0.09 -0.04 1.90 2.03 1q2cA1 ARG 61 HB3 0.03 -0.09 0.10 -0.04 1.80 1.80 1q2cA1 ARG 61 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 1q2cA1 ARG 61 HG3 0.01 0.00 -0.28 -0.04 1.67 1.36 1q2cA1 ARG 61 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 1q2cA1 ARG 61 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1q2cA1 ASN 62 H 0.02 0.06 -0.08 -0.55 8.53 7.99 1q2cA1 ASN 62 HA 0.00 0.08 0.45 -0.75 4.76 4.54 1q2cA1 ASN 62 HB2 0.01 -0.16 0.16 -0.04 2.88 2.85 1q2cA1 ASN 62 HB3 -0.00 0.27 0.10 -0.04 2.79 3.12 1q2cA1 ASN 62 HD21 0.00 -0.01 0.09 -0.04 7.03 7.07 1q2cA1 ASN 62 HD22 -0.00 0.40 0.20 -0.04 7.74 8.30 1q2cA1 MET 63 H 0.03 0.56 -0.18 -0.55 8.47 8.34 1q2cA1 MET 63 HA 0.14 0.03 0.32 -0.75 4.52 4.26 1q2cA1 MET 63 HB2 0.04 0.14 0.04 -0.04 2.15 2.33 1q2cA1 MET 63 HB3 0.06 -0.00 -0.13 -0.04 2.03 1.92 1q2cA1 MET 63 HG2 0.03 -0.14 -0.10 -0.04 2.63 2.38 1q2cA1 MET 63 HG3 -0.01 0.03 -0.18 -0.04 2.56 2.36 1q2cA1 MET 63 HE3 0.18 -0.01 -0.04 -0.04 2.10 2.18 1q2cA1 LYS 64 H 0.05 0.53 -0.24 -0.55 8.42 8.21 1q2cA1 LYS 64 HA 0.05 0.01 0.45 -0.75 4.32 4.07 1q2cA1 LYS 64 HB2 0.04 0.03 0.14 -0.04 1.87 2.04 1q2cA1 LYS 64 HB3 0.03 0.16 0.19 -0.04 1.79 2.12 1q2cA1 LYS 64 HG2 0.00 -0.03 -0.23 -0.04 1.46 1.16 1q2cA1 LYS 64 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1q2cA1 LYS 64 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 1q2cA1 LYS 64 HD3 0.00 0.04 0.01 -0.04 1.68 1.68 1q2cA1 LYS 64 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1q2cA1 LYS 64 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1q2cA1 LEU 65 H 0.01 0.47 -0.11 -0.55 8.37 8.19 1q2cA1 LEU 65 HA -0.03 -0.00 0.43 -0.75 4.35 3.99 1q2cA1 LEU 65 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 1q2cA1 LEU 65 HB3 -0.04 -0.07 -0.01 -0.04 1.64 1.47 1q2cA1 LEU 65 HG -0.01 0.34 0.11 -0.04 1.64 2.04 1q2cA1 LEU 65 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1q2cA1 LEU 65 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 1q2cA1 LEU 66 H -0.00 0.64 -0.19 -0.55 8.37 8.27 1q2cA1 LEU 66 HA -0.14 0.01 0.35 -0.75 4.35 3.81 1q2cA1 LEU 66 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1q2cA1 LEU 66 HB3 -0.51 -0.02 -0.12 -0.04 1.64 0.95 1q2cA1 LEU 66 HG -0.28 0.03 -0.12 -0.04 1.64 1.22 1q2cA1 LEU 66 HD13 -0.21 0.01 -0.09 -0.04 0.93 0.59 1q2cA1 LEU 66 HD23 -0.05 -0.04 -0.27 -0.04 0.89 0.49 1q2cA1 ILE 67 H 0.10 0.54 -0.20 -0.55 8.25 8.14 1q2cA1 ILE 67 HA 0.22 0.02 0.42 -0.75 4.18 4.09 1q2cA1 ILE 67 HB 0.06 0.11 0.17 -0.04 1.89 2.19 1q2cA1 ILE 67 HG12 0.14 -0.06 -0.00 -0.04 1.49 1.53 1q2cA1 ILE 67 HG13 0.25 0.25 0.08 -0.04 1.21 1.75 1q2cA1 ILE 67 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1q2cA1 ILE 67 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 1q2cA1 ASP 68 H -0.01 0.64 -0.10 -0.55 8.40 8.38 1q2cA1 ASP 68 HA -0.03 0.01 0.41 -0.75 4.63 4.27 1q2cA1 ASP 68 HB2 -0.06 0.12 0.18 -0.04 2.71 2.91 1q2cA1 ASP 68 HB3 -0.06 -0.04 0.05 -0.04 2.70 2.61 1q2cA1 LEU 69 H -0.12 0.53 -0.29 -0.55 8.37 7.94 1q2cA1 LEU 69 HA -0.31 -0.04 0.29 -0.75 4.35 3.54 1q2cA1 LEU 69 HB2 -0.21 0.06 0.04 -0.04 1.64 1.50 1q2cA1 LEU 69 HB3 -0.26 0.18 0.07 -0.04 1.64 1.59 1q2cA1 LEU 69 HG -0.24 -0.00 -0.15 -0.04 1.64 1.20 1q2cA1 LEU 69 HD13 -0.46 0.00 -0.30 -0.04 0.93 0.13 1q2cA1 LEU 69 HD23 -0.71 -0.04 -0.25 -0.04 0.89 -0.15 1q2cA1 LYS 70 H -0.12 0.62 -0.21 -0.55 8.42 8.15 1q2cA1 LYS 70 HA -0.04 -0.00 0.33 -0.75 4.32 3.85 1q2cA1 LYS 70 HB2 0.08 0.06 0.03 -0.04 1.87 2.00 1q2cA1 LYS 70 HB3 0.09 0.12 0.14 -0.04 1.79 2.10 1q2cA1 LYS 70 HG2 0.06 -0.09 -0.10 -0.04 1.46 1.30 1q2cA1 LYS 70 HG3 0.21 -0.01 -0.12 -0.04 1.46 1.49 1q2cA1 LYS 70 HD2 0.03 -0.00 -0.65 -0.04 1.69 1.02 1q2cA1 LYS 70 HD3 0.05 -0.05 -0.14 -0.04 1.68 1.50 1q2cA1 LYS 70 HE2 0.11 -0.03 -0.05 -0.04 2.99 2.99 1q2cA1 LYS 70 HE3 0.08 0.18 0.02 -0.04 2.99 3.23 1q2cA1 ASN 71 H -0.05 0.57 -0.33 -0.55 8.53 8.17 1q2cA1 ASN 71 HA -0.00 -0.00 0.46 -0.75 4.76 4.46 1q2cA1 ASN 71 HB2 -0.03 0.16 0.15 -0.04 2.88 3.11 1q2cA1 ASN 71 HB3 -0.02 -0.07 -0.00 -0.04 2.79 2.66 1q2cA1 ASN 71 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1q2cA1 ASN 71 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.61 1q2cA1 ILE 72 H -0.13 0.46 -0.25 -0.55 8.25 7.78 1q2cA1 ILE 72 HA -0.02 -0.01 0.40 -0.75 4.18 3.80 1q2cA1 ILE 72 HB -0.23 0.16 0.01 -0.04 1.89 1.79 1q2cA1 ILE 72 HG12 -0.04 -0.10 -0.06 -0.04 1.49 1.25 1q2cA1 ILE 72 HG13 -0.09 0.25 -0.01 -0.04 1.21 1.32 1q2cA1 ILE 72 HG23 0.00 -0.04 -0.40 -0.04 0.93 0.45 1q2cA1 ILE 72 HD13 -0.09 0.01 -0.31 -0.04 0.88 0.45 1q2cA1 PHE 73 H -0.11 0.57 -0.28 -0.55 8.34 7.97 1q2cA1 PHE 73 HA -0.04 -0.01 0.22 -0.75 4.62 4.04 1q2cA1 PHE 73 HB2 -0.17 0.19 0.11 -0.04 3.15 3.24 1q2cA1 PHE 73 HB3 -0.33 -0.03 -0.11 -0.04 3.06 2.54 1q2cA1 PHE 73 HD2 -0.08 -0.01 -0.20 -0.04 7.28 6.95 1q2cA1 PHE 73 HE2 0.09 0.03 -0.24 -0.04 7.38 7.22 1q2cA1 PHE 73 HZ 0.10 -0.07 -0.44 -0.04 7.32 6.87 1q2cA1 SER 74 H 0.05 0.49 -0.15 -0.55 8.46 8.31 1q2cA1 SER 74 HA -0.01 0.14 0.36 -0.75 4.49 4.22 1q2cA1 SER 74 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 1q2cA1 SER 74 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 1q2cA1 ARG 75 H 0.02 0.49 -0.24 -0.55 8.46 8.18 1q2cA1 ARG 75 HA 0.01 0.02 0.41 -0.75 4.34 4.02 1q2cA1 ARG 75 HB2 0.01 0.24 0.18 -0.04 1.90 2.28 1q2cA1 ARG 75 HB3 0.01 -0.02 0.02 -0.04 1.80 1.78 1q2cA1 ARG 75 HG2 0.00 -0.09 0.03 -0.04 1.67 1.57 1q2cA1 ARG 75 HG3 0.00 -0.00 0.10 -0.04 1.67 1.73 1q2cA1 ARG 75 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1q2cA1 ARG 75 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1q2cA1 GLN 76 H 0.06 0.46 -0.35 -0.55 8.47 8.09 1q2cA1 GLN 76 HA 0.03 0.08 0.71 -0.75 4.36 4.42 1q2cA1 GLN 76 HB2 0.11 0.13 0.06 -0.04 2.15 2.41 1q2cA1 GLN 76 HB3 0.07 -0.09 0.14 -0.04 2.02 2.10 1q2cA1 GLN 76 HG2 0.04 0.01 -0.03 -0.04 2.40 2.37 1q2cA1 GLN 76 HG3 0.06 -0.02 -0.07 -0.04 2.39 2.31 1q2cA1 GLN 76 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1q2cA1 GLN 76 HE22 0.01 -0.04 -0.08 -0.04 7.69 7.54 1q2cA1 LEU 77 H 0.04 0.33 -0.40 -0.55 8.37 7.79 1q2cA1 LEU 77 HA 0.06 0.07 0.82 -0.75 4.35 4.54 1q2cA1 LEU 77 HB2 -0.00 0.08 0.16 -0.04 1.64 1.84 1q2cA1 LEU 77 HB3 0.06 -0.13 0.14 -0.04 1.64 1.67 1q2cA1 LEU 77 HG 0.07 0.04 -0.21 -0.04 1.64 1.49 1q2cA1 LEU 77 HD13 0.01 -0.04 0.00 -0.04 0.93 0.86 1q2cA1 LEU 77 HD23 0.10 0.06 0.06 -0.04 0.89 1.06 1q2cA1 PRO 78 HA 0.01 0.18 0.45 -0.51 4.44 4.57 1q2cA1 PRO 78 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1q2cA1 PRO 78 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1q2cA1 PRO 78 HG2 0.02 -0.08 0.04 -0.04 2.03 1.97 1q2cA1 PRO 78 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1q2cA1 PRO 78 HD2 0.03 0.14 -0.05 -0.04 3.68 3.76 1q2cA1 PRO 78 HD3 0.02 0.27 -0.22 -0.04 3.65 3.67 1q2cA1 LYS 79 H 0.03 0.08 -0.27 -0.55 8.42 7.71 1q2cA1 LYS 79 HA 0.01 0.09 0.46 -0.75 4.32 4.13 1q2cA1 LYS 79 HB2 0.03 0.00 -0.04 -0.04 1.87 1.82 1q2cA1 LYS 79 HB3 0.00 -0.01 0.08 -0.04 1.79 1.83 1q2cA1 LYS 79 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1q2cA1 LYS 79 HG3 0.03 -0.02 0.01 -0.04 1.46 1.43 1q2cA1 LYS 79 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1q2cA1 LYS 79 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 1q2cA1 LYS 79 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1q2cA1 LYS 79 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1q2cA1 MET 80 H 0.03 0.48 -0.43 -0.55 8.47 7.99 1q2cA1 MET 80 HA 0.03 0.11 0.69 -0.75 4.52 4.60 1q2cA1 MET 80 HB2 0.06 -0.04 0.06 -0.04 2.15 2.18 1q2cA1 MET 80 HB3 0.00 0.02 -0.01 -0.04 2.03 2.00 1q2cA1 MET 80 HG2 0.21 -0.02 -0.07 -0.04 2.63 2.70 1q2cA1 MET 80 HG3 0.26 -0.00 -0.08 -0.04 2.56 2.70 1q2cA1 MET 80 HE3 0.31 -0.01 -0.04 -0.04 2.10 2.32 1q2cA1 PRO 81 HA 0.03 0.08 0.45 -0.51 4.44 4.50 1q2cA1 PRO 81 HB2 0.12 -0.20 0.11 -0.04 2.28 2.27 1q2cA1 PRO 81 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 1q2cA1 PRO 81 HG2 -0.07 0.03 0.10 -0.04 2.03 2.05 1q2cA1 PRO 81 HG3 -0.02 0.12 0.09 -0.04 2.03 2.18 1q2cA1 PRO 81 HD2 0.02 0.02 0.18 -0.04 3.68 3.86 1q2cA1 PRO 81 HD3 -0.03 0.28 0.30 -0.04 3.65 4.16 1q2cA1 LYS 82 H 0.03 0.20 0.23 -0.55 8.42 8.33 1q2cA1 LYS 82 HA 0.01 0.14 0.39 -0.75 4.32 4.11 1q2cA1 LYS 82 HB2 0.01 0.12 0.15 -0.04 1.87 2.12 1q2cA1 LYS 82 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 1q2cA1 LYS 82 HG2 0.01 -0.04 -0.19 -0.04 1.46 1.21 1q2cA1 LYS 82 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1q2cA1 LYS 82 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 1q2cA1 LYS 82 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1q2cA1 LYS 82 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1q2cA1 LYS 82 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 1q2cA1 GLU 83 H 0.05 0.12 -0.15 -0.55 8.60 8.07 1q2cA1 GLU 83 HA 0.03 0.10 0.40 -0.75 4.29 4.06 1q2cA1 GLU 83 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 1q2cA1 GLU 83 HB3 0.04 -0.01 0.08 -0.04 1.99 2.07 1q2cA1 GLU 83 HG2 0.10 0.03 -0.51 -0.04 2.34 1.92 1q2cA1 GLU 83 HG3 0.05 0.04 -0.07 -0.04 2.34 2.33 1q2cA1 TYR 84 H 0.18 0.20 -0.46 -0.55 8.29 7.66 1q2cA1 TYR 84 HA 0.05 0.05 0.44 -0.75 4.56 4.35 1q2cA1 TYR 84 HB2 0.04 -0.06 0.07 -0.04 3.06 3.07 1q2cA1 TYR 84 HB3 0.05 0.25 0.07 -0.04 2.98 3.30 1q2cA1 TYR 84 HD2 0.13 0.02 -0.07 -0.04 7.15 7.18 1q2cA1 TYR 84 HE2 0.11 0.02 -0.04 -0.04 6.85 6.90 1q2cA1 ILE 85 H 0.05 0.38 -0.22 -0.55 8.25 7.91 1q2cA1 ILE 85 HA -0.25 0.03 0.39 -0.75 4.18 3.60 1q2cA1 ILE 85 HB -0.08 0.14 0.11 -0.04 1.89 2.01 1q2cA1 ILE 85 HG12 -0.77 -0.04 -0.10 -0.04 1.49 0.55 1q2cA1 ILE 85 HG13 -0.08 0.17 -0.13 -0.04 1.21 1.12 1q2cA1 ILE 85 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.45 1q2cA1 ILE 85 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.45 1q2cA1 VAL 86 H 0.03 0.47 -0.18 -0.55 8.24 8.01 1q2cA1 VAL 86 HA 0.26 0.00 0.32 -0.75 4.13 3.96 1q2cA1 VAL 86 HB 0.03 0.07 0.17 -0.04 2.12 2.36 1q2cA1 VAL 86 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 1q2cA1 VAL 86 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 1q2cA1 LYS 87 H 0.02 0.55 -0.17 -0.55 8.42 8.26 1q2cA1 LYS 87 HA 0.04 0.00 0.29 -0.75 4.32 3.90 1q2cA1 LYS 87 HB2 0.02 0.04 0.13 -0.04 1.87 2.01 1q2cA1 LYS 87 HB3 -0.11 0.08 0.15 -0.04 1.79 1.87 1q2cA1 LYS 87 HG2 -0.03 0.00 -0.21 -0.04 1.46 1.18 1q2cA1 LYS 87 HG3 0.02 -0.03 0.00 -0.04 1.46 1.41 1q2cA1 LYS 87 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.67 1q2cA1 LYS 87 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.68 1q2cA1 LYS 87 HE2 0.11 0.01 0.01 -0.04 2.99 3.08 1q2cA1 LYS 87 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 1q2cA1 LEU 88 H -0.20 0.48 -0.17 -0.55 8.37 7.94 1q2cA1 LEU 88 HA -0.35 -0.00 0.42 -0.75 4.35 3.67 1q2cA1 LEU 88 HB2 -0.06 0.06 0.10 -0.04 1.64 1.70 1q2cA1 LEU 88 HB3 -0.74 -0.04 -0.04 -0.04 1.64 0.78 1q2cA1 LEU 88 HG -0.84 0.17 0.05 -0.04 1.64 0.98 1q2cA1 LEU 88 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.61 1q2cA1 LEU 88 HD23 -0.24 -0.03 -0.06 -0.04 0.89 0.52 1q2cA1 VAL 89 H 0.01 0.58 -0.06 -0.55 8.24 8.22 1q2cA1 VAL 89 HA -0.04 -0.03 0.29 -0.75 4.13 3.59 1q2cA1 VAL 89 HB -0.08 0.08 0.07 -0.04 2.12 2.15 1q2cA1 VAL 89 HG13 -0.53 -0.02 -0.18 -0.04 0.97 0.20 1q2cA1 VAL 89 HG23 0.20 -0.00 -0.01 -0.04 0.95 1.09 1q2cA1 PHE 90 H 0.20 0.47 -0.29 -0.55 8.34 8.17 1q2cA1 PHE 90 HA -0.01 0.16 0.80 -0.75 4.62 4.81 1q2cA1 PHE 90 HB2 -0.03 0.08 0.02 -0.04 3.15 3.18 1q2cA1 PHE 90 HB3 -0.02 -0.08 0.13 -0.04 3.06 3.04 1q2cA1 PHE 90 HD2 -0.02 0.23 0.04 -0.04 7.28 7.49 1q2cA1 PHE 90 HE2 -0.02 -0.05 -0.06 -0.04 7.38 7.21 1q2cA1 PHE 90 HZ -0.02 -0.06 -0.25 -0.04 7.32 6.95 1q2cA1 ASP 91 H 0.01 0.36 -0.26 -0.55 8.40 7.96 1q2cA1 ASP 91 HA 0.03 0.08 0.64 -0.75 4.63 4.62 1q2cA1 ASP 91 HB2 0.02 -0.14 0.18 -0.04 2.71 2.72 1q2cA1 ASP 91 HB3 0.00 0.31 0.17 -0.04 2.70 3.15 1q2cA1 ARG 92 H -0.09 0.07 0.19 -0.55 8.46 8.08 1q2cA1 ARG 92 HA -0.07 0.15 0.39 -0.75 4.34 4.06 1q2cA1 ARG 92 HB2 -0.36 -0.05 0.12 -0.04 1.90 1.57 1q2cA1 ARG 92 HB3 -0.17 0.02 0.10 -0.04 1.80 1.71 1q2cA1 ARG 92 HG2 -0.06 0.05 0.08 -0.04 1.67 1.70 1q2cA1 ARG 92 HG3 -0.07 -0.03 0.14 -0.04 1.67 1.66 1q2cA1 ARG 92 HD2 -0.10 -0.01 0.05 -0.04 3.22 3.11 1q2cA1 ARG 92 HD3 -0.06 0.01 0.04 -0.04 3.22 3.17 1q2cA1 HIS 93 H -0.07 -0.03 -0.22 -0.55 8.41 7.55 1q2cA1 HIS 93 HA -0.06 0.18 0.78 -0.75 4.63 4.77 1q2cA1 HIS 93 HB2 0.07 -0.03 0.05 -0.04 3.26 3.31 1q2cA1 HIS 93 HB3 -0.19 0.02 0.07 -0.04 3.20 3.06 1q2cA1 HIS 93 HD2 -0.06 0.07 -0.01 -0.04 6.97 6.92 1q2cA1 HIS 93 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 1q2cA1 HIS 94 H 0.27 0.10 -0.08 -0.55 8.41 8.15 1q2cA1 HIS 94 HA -0.13 0.18 0.87 -0.75 4.63 4.80 1q2cA1 HIS 94 HB2 -0.05 0.28 0.11 -0.04 3.26 3.56 1q2cA1 HIS 94 HB3 -0.10 -0.07 0.01 -0.04 3.20 3.01 1q2cA1 HIS 94 HD2 -0.06 -0.08 -0.24 -0.04 6.97 6.54 1q2cA1 HIS 94 HE1 0.08 -0.03 -0.05 -0.04 7.75 7.71 1q2cA1 GLU 95 H -0.46 0.65 0.50 -0.55 8.60 8.75 1q2cA1 GLU 95 HA -0.19 0.20 0.90 -0.75 4.29 4.43 1q2cA1 GLU 95 HB2 -1.36 -0.06 0.03 -0.04 2.09 0.67 1q2cA1 GLU 95 HB3 -0.28 -0.05 0.04 -0.04 1.99 1.66 1q2cA1 GLU 95 HG2 -0.10 0.04 -0.04 -0.04 2.34 2.19 1q2cA1 GLU 95 HG3 -0.20 0.09 -0.26 -0.04 2.34 1.93 1q2cA1 SER 96 H -0.10 0.30 0.27 -0.55 8.46 8.39 1q2cA1 SER 96 HA 0.08 0.37 1.21 -0.75 4.49 5.39 1q2cA1 SER 96 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 1q2cA1 SER 96 HB3 0.04 -0.03 -0.09 -0.04 3.93 3.80 1q2cA1 MET 97 H 0.25 0.52 0.33 -0.55 8.47 9.02 1q2cA1 MET 97 HA 0.12 0.21 0.85 -0.75 4.52 4.94 1q2cA1 MET 97 HB2 0.26 0.02 -0.07 -0.04 2.15 2.32 1q2cA1 MET 97 HB3 0.20 -0.06 0.09 -0.04 2.03 2.22 1q2cA1 MET 97 HG2 0.19 0.02 -0.42 -0.04 2.63 2.38 1q2cA1 MET 97 HG3 0.11 -0.01 -0.45 -0.04 2.56 2.17 1q2cA1 MET 97 HE3 0.02 0.06 -0.19 -0.04 2.10 1.95 1q2cA1 VAL 98 H 0.04 0.75 0.24 -0.55 8.24 8.73 1q2cA1 VAL 98 HA 0.02 0.20 1.18 -0.75 4.13 4.78 1q2cA1 VAL 98 HB -0.07 0.01 -0.01 -0.04 2.12 2.02 1q2cA1 VAL 98 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.70 1q2cA1 VAL 98 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.79 1q2cA1 ILE 99 H -0.06 0.54 0.15 -0.55 8.25 8.33 1q2cA1 ILE 99 HA -0.46 0.26 0.78 -0.75 4.18 4.01 1q2cA1 ILE 99 HB -0.15 -0.18 0.08 -0.04 1.89 1.60 1q2cA1 ILE 99 HG12 0.22 0.07 -0.18 -0.04 1.49 1.56 1q2cA1 ILE 99 HG13 0.08 -0.01 -0.35 -0.04 1.21 0.88 1q2cA1 ILE 99 HG23 -0.55 0.01 -0.17 -0.04 0.93 0.19 1q2cA1 ILE 99 HD13 0.13 -0.01 -0.18 -0.04 0.88 0.78 1q2cA1 LEU 100 H -0.32 0.96 0.29 -0.55 8.37 8.75 1q2cA1 LEU 100 HA -0.14 0.22 0.80 -0.75 4.35 4.47 1q2cA1 LEU 100 HB2 -0.12 0.02 -0.11 -0.04 1.64 1.40 1q2cA1 LEU 100 HB3 -0.12 -0.10 0.02 -0.04 1.64 1.39 1q2cA1 LEU 100 HG -0.07 -0.14 -0.36 -0.04 1.64 1.02 1q2cA1 LEU 100 HD13 -0.07 0.04 -0.39 -0.04 0.93 0.47 1q2cA1 LEU 100 HD23 -0.05 0.02 -0.20 -0.04 0.89 0.63 1q2cA1 LYS 101 H -0.12 0.97 0.33 -0.55 8.42 9.05 1q2cA1 LYS 101 HA -0.15 0.17 0.91 -0.75 4.32 4.50 1q2cA1 LYS 101 HB2 -0.16 -0.00 0.01 -0.04 1.87 1.67 1q2cA1 LYS 101 HB3 -0.09 -0.00 0.15 -0.04 1.79 1.80 1q2cA1 LYS 101 HG2 -0.06 -0.00 -0.10 -0.04 1.46 1.26 1q2cA1 LYS 101 HG3 -0.10 0.03 0.06 -0.04 1.46 1.41 1q2cA1 LYS 101 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.54 1q2cA1 LYS 101 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.54 1q2cA1 LYS 101 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1q2cA1 LYS 101 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1q2cA1 ASN 102 H -0.07 0.32 0.16 -0.55 8.53 8.40 1q2cA1 ASN 102 HA -0.04 0.11 0.32 -0.75 4.76 4.39 1q2cA1 ASN 102 HB2 -0.04 0.11 -0.02 -0.04 2.88 2.89 1q2cA1 ASN 102 HB3 -0.03 0.03 0.18 -0.04 2.79 2.93 1q2cA1 ASN 102 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 1q2cA1 ASN 102 HD22 -0.02 0.03 0.05 -0.04 7.74 7.76 1q2cA1 LYS 103 H -0.06 0.12 -0.35 -0.55 8.42 7.58 1q2cA1 LYS 103 HA -0.05 -0.02 0.11 -0.75 4.32 3.60 1q2cA1 LYS 103 HB2 -0.02 0.12 -0.21 -0.04 1.87 1.71 1q2cA1 LYS 103 HB3 -0.02 0.00 0.15 -0.04 1.79 1.88 1q2cA1 LYS 103 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 1q2cA1 LYS 103 HG3 -0.04 -0.01 -0.03 -0.04 1.46 1.33 1q2cA1 LYS 103 HD2 -0.02 -0.05 -0.29 -0.04 1.69 1.28 1q2cA1 LYS 103 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 1q2cA1 LYS 103 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 1q2cA1 LYS 103 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1q2cA1 GLN 104 H -0.05 0.09 -0.55 -0.55 8.47 7.41 1q2cA1 GLN 104 HA -0.03 0.08 0.58 -0.75 4.36 4.24 1q2cA1 GLN 104 HB2 -0.03 0.11 -0.06 -0.04 2.15 2.13 1q2cA1 GLN 104 HB3 -0.02 -0.07 -0.01 -0.04 2.02 1.87 1q2cA1 GLN 104 HG2 -0.02 -0.09 0.10 -0.04 2.40 2.35 1q2cA1 GLN 104 HG3 -0.02 0.24 -0.31 -0.04 2.39 2.27 1q2cA1 GLN 104 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1q2cA1 GLN 104 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1q2cA1 LYS 105 H -0.06 0.49 0.17 -0.55 8.42 8.47 1q2cA1 LYS 105 HA -0.04 0.21 1.10 -0.75 4.32 4.83 1q2cA1 LYS 105 HB2 -0.04 0.02 -0.01 -0.04 1.87 1.80 1q2cA1 LYS 105 HB3 -0.05 -0.01 0.14 -0.04 1.79 1.83 1q2cA1 LYS 105 HG2 -0.05 0.06 -0.28 -0.04 1.46 1.16 1q2cA1 LYS 105 HG3 -0.04 0.00 0.03 -0.04 1.46 1.42 1q2cA1 LYS 105 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1q2cA1 LYS 105 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.53 1q2cA1 LYS 105 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 1q2cA1 LYS 105 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1q2cA1 VAL 106 H -0.06 0.19 0.17 -0.55 8.24 7.99 1q2cA1 VAL 106 HA -0.10 0.19 0.69 -0.75 4.13 4.16 1q2cA1 VAL 106 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 1q2cA1 VAL 106 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.73 1q2cA1 VAL 106 HG23 -0.07 0.06 0.02 -0.04 0.95 0.91 1q2cA1 ILE 107 H -0.11 0.54 0.40 -0.55 8.25 8.53 1q2cA1 ILE 107 HA -0.05 0.20 0.97 -0.75 4.18 4.55 1q2cA1 ILE 107 HB -0.02 -0.06 0.14 -0.04 1.89 1.92 1q2cA1 ILE 107 HG12 -0.20 0.15 -0.06 -0.04 1.49 1.33 1q2cA1 ILE 107 HG13 -0.13 -0.06 -0.26 -0.04 1.21 0.72 1q2cA1 ILE 107 HG23 -0.07 0.04 -0.22 -0.04 0.93 0.64 1q2cA1 ILE 107 HD13 -0.38 0.00 -0.08 -0.04 0.88 0.38 1q2cA1 GLY 108 H -0.08 0.24 0.29 -0.55 8.43 8.33 1q2cA1 GLY 108 HA2 -0.01 0.13 0.43 -0.51 4.01 4.05 1q2cA1 GLY 108 HA3 0.03 0.03 0.62 -0.51 4.01 4.18 1q2cA1 GLY 109 H 0.11 0.56 0.39 -0.55 8.43 8.95 1q2cA1 GLY 109 HA2 0.11 0.10 0.49 -0.51 4.01 4.20 1q2cA1 GLY 109 HA3 0.02 0.08 0.59 -0.51 4.01 4.20 1q2cA1 ILE 110 H 0.19 0.54 0.34 -0.55 8.25 8.76 1q2cA1 ILE 110 HA 0.28 0.31 1.07 -0.75 4.18 5.07 1q2cA1 ILE 110 HB 0.02 -0.06 -0.07 -0.04 1.89 1.75 1q2cA1 ILE 110 HG12 -0.22 -0.01 -0.31 -0.04 1.49 0.91 1q2cA1 ILE 110 HG13 -0.04 0.17 0.06 -0.04 1.21 1.35 1q2cA1 ILE 110 HG23 -0.10 -0.00 0.03 -0.04 0.93 0.82 1q2cA1 ILE 110 HD13 -0.53 -0.02 -0.11 -0.04 0.88 0.18 1q2cA1 CYS 111 H 0.19 0.72 0.40 -0.55 8.50 9.25 1q2cA1 CYS 111 HA 0.16 0.32 1.06 -0.75 4.58 5.37 1q2cA1 CYS 111 HB2 0.52 -0.02 0.02 -0.04 2.97 3.46 1q2cA1 CYS 111 HB3 0.18 -0.20 0.21 -0.04 2.97 3.11 1q2cA1 PHE 112 H -0.28 0.80 0.48 -0.55 8.34 8.78 1q2cA1 PHE 112 HA 0.02 0.13 1.09 -0.75 4.62 5.11 1q2cA1 PHE 112 HB2 0.20 0.02 -0.05 -0.04 3.15 3.27 1q2cA1 PHE 112 HB3 -0.08 -0.05 -0.24 -0.04 3.06 2.66 1q2cA1 PHE 112 HD2 0.08 -0.01 -0.28 -0.04 7.28 7.03 1q2cA1 PHE 112 HE2 0.18 -0.03 -0.19 -0.04 7.38 7.30 1q2cA1 PHE 112 HZ 0.22 -0.00 -0.16 -0.04 7.32 7.33 1q2cA1 ARG 113 H 0.19 0.56 0.31 -0.55 8.46 8.97 1q2cA1 ARG 113 HA -0.24 0.26 1.00 -0.75 4.34 4.60 1q2cA1 ARG 113 HB2 -1.05 -0.02 -0.15 -0.04 1.90 0.64 1q2cA1 ARG 113 HB3 -0.13 -0.07 0.11 -0.04 1.80 1.66 1q2cA1 ARG 113 HG2 -0.64 0.07 -0.33 -0.04 1.67 0.74 1q2cA1 ARG 113 HG3 -0.38 0.20 -0.05 -0.04 1.67 1.40 1q2cA1 ARG 113 HD2 -0.27 -0.07 -0.09 -0.04 3.22 2.75 1q2cA1 ARG 113 HD3 -0.07 -0.04 -0.07 -0.04 3.22 3.00 1q2cA1 GLN 114 H -0.04 0.25 0.18 -0.55 8.47 8.32 1q2cA1 GLN 114 HA 0.13 0.11 0.78 -0.75 4.36 4.62 1q2cA1 GLN 114 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 1q2cA1 GLN 114 HB3 0.01 0.02 -0.02 -0.04 2.02 2.00 1q2cA1 GLN 114 HG2 0.22 0.01 -0.10 -0.04 2.40 2.49 1q2cA1 GLN 114 HG3 0.38 -0.04 -0.04 -0.04 2.39 2.65 1q2cA1 GLN 114 HE21 0.18 0.02 -0.03 -0.04 6.97 7.09 1q2cA1 GLN 114 HE22 0.35 -0.03 -0.04 -0.04 7.69 7.93 1q2cA1 TYR 115 H -0.02 0.70 0.22 -0.55 8.29 8.63 1q2cA1 TYR 115 HA -0.18 0.14 0.78 -0.75 4.56 4.54 1q2cA1 TYR 115 HB2 -1.30 0.09 0.19 -0.04 3.06 2.00 1q2cA1 TYR 115 HB3 -0.70 -0.06 0.13 -0.04 2.98 2.32 1q2cA1 TYR 115 HD2 0.07 0.02 -0.06 -0.04 7.15 7.14 1q2cA1 TYR 115 HE2 0.16 -0.01 -0.05 -0.04 6.85 6.90 1q2cA1 LYS 116 H -0.11 0.21 -0.14 -0.55 8.42 7.83 1q2cA1 LYS 116 HA -0.08 0.09 0.37 -0.75 4.32 3.95 1q2cA1 LYS 116 HB2 -0.05 -0.01 0.14 -0.04 1.87 1.91 1q2cA1 LYS 116 HB3 -0.04 0.05 -0.02 -0.04 1.79 1.74 1q2cA1 LYS 116 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.34 1q2cA1 LYS 116 HG3 -0.02 0.01 0.03 -0.04 1.46 1.43 1q2cA1 LYS 116 HD2 -0.04 0.06 0.03 -0.04 1.69 1.70 1q2cA1 LYS 116 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.55 1q2cA1 LYS 116 HE2 0.00 -0.08 0.00 -0.04 2.99 2.87 1q2cA1 LYS 116 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1q2cA1 PRO 117 HA -0.04 0.08 0.43 -0.51 4.44 4.40 1q2cA1 PRO 117 HB2 -0.06 0.01 0.03 -0.04 2.28 2.23 1q2cA1 PRO 117 HB3 -0.02 0.03 0.07 -0.04 2.02 2.07 1q2cA1 PRO 117 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1q2cA1 PRO 117 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1q2cA1 PRO 117 HD2 -0.06 0.05 -0.04 -0.04 3.68 3.59 1q2cA1 PRO 117 HD3 -0.04 0.07 0.13 -0.04 3.65 3.77 1q2cA1 GLN 118 H -0.24 0.07 -0.31 -0.55 8.47 7.44 1q2cA1 GLN 118 HA -0.11 0.06 0.48 -0.75 4.36 4.03 1q2cA1 GLN 118 HB2 -0.95 0.04 0.06 -0.04 2.15 1.26 1q2cA1 GLN 118 HB3 -0.22 -0.02 0.01 -0.04 2.02 1.76 1q2cA1 GLN 118 HG2 -0.95 0.08 0.02 -0.04 2.40 1.51 1q2cA1 GLN 118 HG3 -0.35 0.01 0.01 -0.04 2.39 2.02 1q2cA1 GLN 118 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1q2cA1 GLN 118 HE22 -0.14 0.05 -0.08 -0.04 7.69 7.48 1q2cA1 ARG 119 H -0.16 0.33 -0.15 -0.55 8.46 7.93 1q2cA1 ARG 119 HA -0.06 0.07 0.42 -0.75 4.34 4.03 1q2cA1 ARG 119 HB2 0.06 0.16 0.09 -0.04 1.90 2.17 1q2cA1 ARG 119 HB3 0.02 -0.17 0.35 -0.04 1.80 1.96 1q2cA1 ARG 119 HG2 -0.04 0.20 0.10 -0.04 1.67 1.89 1q2cA1 ARG 119 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.51 1q2cA1 ARG 119 HD2 -0.04 0.50 0.20 -0.04 3.22 3.85 1q2cA1 ARG 119 HD3 -0.02 -0.09 0.07 -0.04 3.22 3.14 1q2cA1 PHE 120 H -0.26 0.38 0.09 -0.55 8.34 8.00 1q2cA1 PHE 120 HA 0.06 0.17 0.66 -0.75 4.62 4.75 1q2cA1 PHE 120 HB2 0.06 -0.01 -0.02 -0.04 3.15 3.13 1q2cA1 PHE 120 HB3 0.10 0.10 -0.17 -0.04 3.06 3.05 1q2cA1 PHE 120 HD2 0.02 0.08 -0.50 -0.04 7.28 6.84 1q2cA1 PHE 120 HE2 -0.50 0.14 -0.19 -0.04 7.38 6.79 1q2cA1 PHE 120 HZ -0.43 -0.00 -0.03 -0.04 7.32 6.82 1q2cA1 ALA 121 H 0.29 0.57 0.36 -0.55 8.40 9.08 1q2cA1 ALA 121 HA 0.42 0.24 1.00 -0.75 4.34 5.24 1q2cA1 ALA 121 HB3 0.24 -0.02 -0.13 -0.04 1.41 1.46 1q2cA1 GLU 122 H 0.35 0.63 0.33 -0.55 8.60 9.36 1q2cA1 GLU 122 HA 0.12 0.33 1.13 -0.75 4.29 5.12 1q2cA1 GLU 122 HB2 0.17 -0.02 -0.04 -0.04 2.09 2.15 1q2cA1 GLU 122 HB3 0.26 -0.02 0.11 -0.04 1.99 2.31 1q2cA1 GLU 122 HG2 0.07 0.04 -0.49 -0.04 2.34 1.92 1q2cA1 GLU 122 HG3 0.00 0.01 -0.09 -0.04 2.34 2.23 1q2cA1 VAL 123 H 0.04 0.68 0.39 -0.55 8.24 8.80 1q2cA1 VAL 123 HA 0.09 0.08 0.75 -0.75 4.13 4.30 1q2cA1 VAL 123 HB -0.11 -0.02 0.14 -0.04 2.12 2.09 1q2cA1 VAL 123 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.62 1q2cA1 VAL 123 HG23 0.10 0.01 -0.10 -0.04 0.95 0.93 1q2cA1 ALA 124 H -0.04 0.76 0.45 -0.55 8.40 9.03 1q2cA1 ALA 124 HA -0.32 0.09 0.70 -0.75 4.34 4.05 1q2cA1 ALA 124 HB3 -0.41 -0.02 -0.02 -0.04 1.41 0.91 1q2cA1 PHE 125 H -0.21 0.33 0.32 -0.55 8.34 8.24 1q2cA1 PHE 125 HA -0.24 0.21 0.83 -0.75 4.62 4.67 1q2cA1 PHE 125 HB2 -1.72 -0.08 -0.02 -0.04 3.15 1.29 1q2cA1 PHE 125 HB3 -1.20 0.04 -0.01 -0.04 3.06 1.86 1q2cA1 PHE 125 HD2 -0.22 0.01 -0.03 -0.04 7.28 6.99 1q2cA1 PHE 125 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.22 1q2cA1 PHE 125 HZ -0.12 -0.00 -0.15 -0.04 7.32 7.01 1q2cA1 LEU 126 H -0.01 0.33 0.17 -0.55 8.37 8.31 1q2cA1 LEU 126 HA 0.19 0.26 0.99 -0.75 4.35 5.04 1q2cA1 LEU 126 HB2 0.10 0.04 -0.06 -0.04 1.64 1.68 1q2cA1 LEU 126 HB3 0.11 -0.01 0.03 -0.04 1.64 1.73 1q2cA1 LEU 126 HG -0.01 -0.04 -0.29 -0.04 1.64 1.27 1q2cA1 LEU 126 HD13 0.12 0.01 -0.01 -0.04 0.93 1.01 1q2cA1 LEU 126 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.85 1q2cA1 ALA 127 H 0.29 0.55 0.32 -0.55 8.40 9.00 1q2cA1 ALA 127 HA 0.09 0.02 0.40 -0.75 4.34 4.10 1q2cA1 ALA 127 HB3 0.28 0.08 -0.12 -0.04 1.41 1.61 1q2cA1 VAL 128 H 0.06 0.31 0.18 -0.55 8.24 8.24 1q2cA1 VAL 128 HA 0.07 0.19 1.03 -0.75 4.13 4.67 1q2cA1 VAL 128 HB 0.07 -0.06 0.07 -0.04 2.12 2.16 1q2cA1 VAL 128 HG13 0.14 0.10 -0.14 -0.04 0.97 1.03 1q2cA1 VAL 128 HG23 0.13 -0.07 -0.12 -0.04 0.95 0.85 1q2cA1 THR 129 H 0.03 0.60 0.14 -0.55 8.28 8.51 1q2cA1 THR 129 HA 0.02 0.06 0.39 -0.75 4.39 4.11 1q2cA1 THR 129 HB -0.01 0.05 0.07 -0.04 4.32 4.39 1q2cA1 THR 129 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 1q2cA1 ALA 130 H 0.01 0.17 0.18 -0.55 8.40 8.21 1q2cA1 ALA 130 HA 0.01 0.09 0.42 -0.75 4.34 4.10 1q2cA1 ALA 130 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1q2cA1 ASN 131 H 0.01 0.09 -0.11 -0.55 8.53 7.97 1q2cA1 ASN 131 HA 0.01 0.12 0.41 -0.75 4.76 4.54 1q2cA1 ASN 131 HB2 0.01 0.05 0.16 -0.04 2.88 3.06 1q2cA1 ASN 131 HB3 0.01 -0.01 0.10 -0.04 2.79 2.84 1q2cA1 ASN 131 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 1q2cA1 ASN 131 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1q2cA1 GLU 132 H 0.04 0.44 -0.70 -0.55 8.60 7.84 1q2cA1 GLU 132 HA 0.09 0.23 0.90 -0.75 4.29 4.75 1q2cA1 GLU 132 HB2 0.11 0.07 -0.00 -0.04 2.09 2.23 1q2cA1 GLU 132 HB3 0.31 -0.09 0.12 -0.04 1.99 2.28 1q2cA1 GLU 132 HG2 0.06 -0.06 -0.57 -0.04 2.34 1.72 1q2cA1 GLU 132 HG3 0.05 -0.05 -0.08 -0.04 2.34 2.23 1q2cA1 GLN 133 H 0.03 0.39 0.06 -0.55 8.47 8.40 1q2cA1 GLN 133 HA 0.03 -0.09 0.55 -0.75 4.36 4.11 1q2cA1 GLN 133 HB2 0.00 0.14 0.11 -0.04 2.15 2.36 1q2cA1 GLN 133 HB3 0.00 -0.13 0.13 -0.04 2.02 1.98 1q2cA1 GLN 133 HG2 0.03 -0.14 -0.05 -0.04 2.40 2.21 1q2cA1 GLN 133 HG3 0.03 0.23 -0.13 -0.04 2.39 2.48 1q2cA1 GLN 133 HE21 -0.00 -0.02 0.06 -0.04 6.97 6.96 1q2cA1 GLN 133 HE22 0.02 0.44 0.05 -0.04 7.69 8.16 1q2cA1 VAL 134 H -0.01 0.03 0.18 -0.55 8.24 7.89 1q2cA1 VAL 134 HA -0.02 -0.05 0.37 -0.75 4.13 3.68 1q2cA1 VAL 134 HB -0.03 0.24 0.15 -0.04 2.12 2.44 1q2cA1 VAL 134 HG13 -0.02 0.00 0.10 -0.04 0.97 1.01 1q2cA1 VAL 134 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 1q2cA1 ARG 135 H -0.15 -0.22 0.04 -0.55 8.46 7.58 1q2cA1 ARG 135 HA -0.17 0.24 0.67 -0.75 4.34 4.32 1q2cA1 ARG 135 HB2 -0.88 -0.03 -0.04 -0.04 1.90 0.90 1q2cA1 ARG 135 HB3 -0.47 0.01 0.11 -0.04 1.80 1.42 1q2cA1 ARG 135 HG2 -0.12 0.09 -0.18 -0.04 1.67 1.41 1q2cA1 ARG 135 HG3 -0.14 0.16 -1.00 -0.04 1.67 0.65 1q2cA1 ARG 135 HD2 -0.03 0.06 -0.14 -0.04 3.22 3.07 1q2cA1 ARG 135 HD3 -0.06 0.05 -0.09 -0.04 3.22 3.08 1q2cA1 GLY 136 H -0.09 -0.08 0.12 -0.55 8.43 7.84 1q2cA1 GLY 136 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 1q2cA1 GLY 136 HA3 -0.02 0.29 0.56 -0.51 4.01 4.34 1q2cA1 TYR 137 H -0.17 0.12 -0.25 -0.55 8.29 7.43 1q2cA1 TYR 137 HA 0.19 0.16 0.37 -0.75 4.56 4.52 1q2cA1 TYR 137 HB2 0.08 -0.05 0.09 -0.04 3.06 3.14 1q2cA1 TYR 137 HB3 0.13 0.02 -0.06 -0.04 2.98 3.03 1q2cA1 TYR 137 HD2 0.09 0.03 -0.05 -0.04 7.15 7.17 1q2cA1 TYR 137 HE2 0.03 0.04 -0.01 -0.04 6.85 6.87 1q2cA1 GLY 138 H 0.19 0.07 -0.05 -0.55 8.43 8.10 1q2cA1 GLY 138 HA2 0.18 0.09 0.28 -0.51 4.01 4.05 1q2cA1 GLY 138 HA3 0.14 0.07 0.23 -0.51 4.01 3.94 1q2cA1 THR 139 H 0.14 0.04 -0.43 -0.55 8.28 7.49 1q2cA1 THR 139 HA 0.12 0.12 0.48 -0.75 4.39 4.36 1q2cA1 THR 139 HB 0.07 0.08 0.05 -0.04 4.32 4.48 1q2cA1 THR 139 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 1q2cA1 ARG 140 H 0.13 0.43 -0.10 -0.55 8.46 8.38 1q2cA1 ARG 140 HA -0.04 0.04 0.46 -0.75 4.34 4.04 1q2cA1 ARG 140 HB2 0.23 0.07 0.19 -0.04 1.90 2.35 1q2cA1 ARG 140 HB3 -0.15 -0.03 -0.03 -0.04 1.80 1.56 1q2cA1 ARG 140 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 1q2cA1 ARG 140 HG3 0.08 0.00 0.04 -0.04 1.67 1.75 1q2cA1 ARG 140 HD2 0.14 0.00 -0.03 -0.04 3.22 3.29 1q2cA1 ARG 140 HD3 0.28 -0.01 -0.14 -0.04 3.22 3.31 1q2cA1 LEU 141 H 0.15 0.62 -0.19 -0.55 8.37 8.40 1q2cA1 LEU 141 HA -0.11 0.04 0.31 -0.75 4.35 3.83 1q2cA1 LEU 141 HB2 0.35 -0.03 -0.07 -0.04 1.64 1.85 1q2cA1 LEU 141 HB3 0.19 0.10 0.07 -0.04 1.64 1.95 1q2cA1 LEU 141 HG 0.14 0.03 -0.37 -0.04 1.64 1.40 1q2cA1 LEU 141 HD13 0.26 -0.00 -0.19 -0.04 0.93 0.95 1q2cA1 LEU 141 HD23 0.16 -0.03 -0.23 -0.04 0.89 0.75 1q2cA1 MET 142 H 0.12 0.47 -0.16 -0.55 8.47 8.35 1q2cA1 MET 142 HA 0.21 -0.00 0.30 -0.75 4.52 4.28 1q2cA1 MET 142 HB2 0.18 0.01 0.10 -0.04 2.15 2.39 1q2cA1 MET 142 HB3 0.12 0.12 0.11 -0.04 2.03 2.34 1q2cA1 MET 142 HG2 0.17 0.02 -0.02 -0.04 2.63 2.75 1q2cA1 MET 142 HG3 0.20 0.03 -0.18 -0.04 2.56 2.57 1q2cA1 MET 142 HE3 0.24 -0.01 -0.07 -0.04 2.10 2.22 1q2cA1 ASN 143 H 0.03 0.45 -0.35 -0.55 8.53 8.11 1q2cA1 ASN 143 HA 0.07 0.07 0.43 -0.75 4.76 4.58 1q2cA1 ASN 143 HB2 -0.03 0.11 0.12 -0.04 2.88 3.04 1q2cA1 ASN 143 HB3 0.02 -0.12 -0.09 -0.04 2.79 2.56 1q2cA1 ASN 143 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 1q2cA1 ASN 143 HD22 0.01 -0.06 -0.05 -0.04 7.74 7.60 1q2cA1 LYS 144 H -0.12 0.56 -0.14 -0.55 8.42 8.17 1q2cA1 LYS 144 HA -0.05 -0.03 0.46 -0.75 4.32 3.94 1q2cA1 LYS 144 HB2 -0.20 0.13 0.16 -0.04 1.87 1.92 1q2cA1 LYS 144 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 1q2cA1 LYS 144 HG2 -0.49 0.07 0.07 -0.04 1.46 1.07 1q2cA1 LYS 144 HG3 -1.36 -0.05 -0.03 -0.04 1.46 -0.02 1q2cA1 LYS 144 HD2 -0.02 0.05 0.06 -0.04 1.69 1.74 1q2cA1 LYS 144 HD3 -0.08 -0.09 0.07 -0.04 1.68 1.54 1q2cA1 LYS 144 HE2 -0.14 -0.03 -0.01 -0.04 2.99 2.77 1q2cA1 LYS 144 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.87 1q2cA1 PHE 145 H 0.16 0.56 -0.26 -0.55 8.34 8.25 1q2cA1 PHE 145 HA -0.05 0.00 0.36 -0.75 4.62 4.19 1q2cA1 PHE 145 HB2 0.00 -0.02 -0.02 -0.04 3.15 3.06 1q2cA1 PHE 145 HB3 -0.01 0.16 0.10 -0.04 3.06 3.27 1q2cA1 PHE 145 HD2 -0.14 0.02 -0.10 -0.04 7.28 7.01 1q2cA1 PHE 145 HE2 -1.24 -0.00 -0.17 -0.04 7.38 5.94 1q2cA1 PHE 145 HZ -0.33 -0.03 -0.21 -0.04 7.32 6.71 1q2cA1 LYS 146 H -0.02 0.54 -0.15 -0.55 8.42 8.24 1q2cA1 LYS 146 HA -0.50 0.02 0.32 -0.75 4.32 3.40 1q2cA1 LYS 146 HB2 -0.19 0.05 0.12 -0.04 1.87 1.81 1q2cA1 LYS 146 HB3 -0.89 -0.00 -0.04 -0.04 1.79 0.82 1q2cA1 LYS 146 HG2 -0.25 -0.04 -0.05 -0.04 1.46 1.07 1q2cA1 LYS 146 HG3 0.01 0.15 0.04 -0.04 1.46 1.62 1q2cA1 LYS 146 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 1q2cA1 LYS 146 HD3 -0.38 0.01 -0.05 -0.04 1.68 1.22 1q2cA1 LYS 146 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1q2cA1 LYS 146 HE3 0.19 -0.09 -0.06 -0.04 2.99 3.00 1q2cA1 ASP 147 H -0.08 0.49 -0.23 -0.55 8.40 8.03 1q2cA1 ASP 147 HA -0.03 0.05 0.45 -0.75 4.63 4.35 1q2cA1 ASP 147 HB2 0.04 0.25 0.19 -0.04 2.71 3.15 1q2cA1 ASP 147 HB3 0.00 0.01 0.19 -0.04 2.70 2.87 1q2cA1 HIS 148 H -0.02 0.54 -0.20 -0.55 8.41 8.19 1q2cA1 HIS 148 HA -0.07 0.02 0.42 -0.75 4.63 4.24 1q2cA1 HIS 148 HB2 -0.02 0.01 0.11 -0.04 3.26 3.32 1q2cA1 HIS 148 HB3 -0.17 0.10 0.14 -0.04 3.20 3.23 1q2cA1 HIS 148 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 1q2cA1 HIS 148 HE1 0.22 -0.02 -0.10 -0.04 7.75 7.80 1q2cA1 MET 149 H -0.42 0.61 -0.20 -0.55 8.47 7.92 1q2cA1 MET 149 HA -0.41 -0.02 0.34 -0.75 4.52 3.67 1q2cA1 MET 149 HB2 -0.56 0.12 0.07 -0.04 2.15 1.74 1q2cA1 MET 149 HB3 -0.41 -0.02 -0.14 -0.04 2.03 1.42 1q2cA1 MET 149 HG2 -1.49 0.20 -0.05 -0.04 2.63 1.25 1q2cA1 MET 149 HG3 -1.11 -0.07 -0.16 -0.04 2.56 1.17 1q2cA1 MET 149 HE3 -0.10 -0.01 -0.17 -0.04 2.10 1.78 1q2cA1 GLN 150 H -0.29 0.55 -0.22 -0.55 8.47 7.97 1q2cA1 GLN 150 HA -0.22 0.13 0.40 -0.75 4.36 3.92 1q2cA1 GLN 150 HB2 -0.21 0.01 0.08 -0.04 2.15 1.99 1q2cA1 GLN 150 HB3 -0.10 0.10 0.19 -0.04 2.02 2.16 1q2cA1 GLN 150 HG2 -0.06 -0.04 -0.16 -0.04 2.40 2.10 1q2cA1 GLN 150 HG3 -0.10 -0.01 -0.04 -0.04 2.39 2.20 1q2cA1 GLN 150 HE21 0.14 0.23 0.00 -0.04 6.97 7.30 1q2cA1 GLN 150 HE22 0.07 0.38 -0.00 -0.04 7.69 8.09 1q2cA1 LYS 151 H -0.17 0.50 -0.17 -0.55 8.42 8.03 1q2cA1 LYS 151 HA -0.08 0.03 0.49 -0.75 4.32 4.01 1q2cA1 LYS 151 HB2 -0.14 0.11 0.18 -0.04 1.87 1.97 1q2cA1 LYS 151 HB3 -0.08 -0.09 0.06 -0.04 1.79 1.64 1q2cA1 LYS 151 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 1q2cA1 LYS 151 HG3 -0.04 0.12 0.08 -0.04 1.46 1.57 1q2cA1 LYS 151 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.60 1q2cA1 LYS 151 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1q2cA1 LYS 151 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1q2cA1 LYS 151 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1q2cA1 GLN 152 H -0.28 0.32 -0.47 -0.55 8.47 7.49 1q2cA1 GLN 152 HA -0.14 0.05 0.55 -0.75 4.36 4.06 1q2cA1 GLN 152 HB2 -0.29 0.04 0.09 -0.04 2.15 1.95 1q2cA1 GLN 152 HB3 -0.14 -0.10 0.12 -0.04 2.02 1.86 1q2cA1 GLN 152 HG2 -0.69 0.15 -0.03 -0.04 2.40 1.80 1q2cA1 GLN 152 HG3 -0.53 -0.11 -0.08 -0.04 2.39 1.63 1q2cA1 GLN 152 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.83 1q2cA1 GLN 152 HE22 -0.13 0.03 -0.12 -0.04 7.69 7.43 1q2cA1 ASN 153 H -0.13 0.38 -0.74 -0.55 8.53 7.49 1q2cA1 ASN 153 HA -0.10 0.08 0.27 -0.75 4.76 4.26 1q2cA1 ASN 153 HB2 -0.06 -0.03 -0.14 -0.04 2.88 2.62 1q2cA1 ASN 153 HB3 -0.06 0.12 -0.03 -0.04 2.79 2.77 1q2cA1 ASN 153 HD21 -0.03 -0.05 0.06 -0.04 7.03 6.96 1q2cA1 ASN 153 HD22 -0.04 -0.00 0.06 -0.04 7.74 7.72 1q2cA1 ILE 154 H -0.16 0.61 -0.16 -0.55 8.25 7.98 1q2cA1 ILE 154 HA -0.06 0.04 0.65 -0.75 4.18 4.05 1q2cA1 ILE 154 HB -0.20 0.06 -0.07 -0.04 1.89 1.63 1q2cA1 ILE 154 HG12 -0.11 0.16 -0.25 -0.04 1.49 1.26 1q2cA1 ILE 154 HG13 -0.08 -0.12 -0.16 -0.04 1.21 0.81 1q2cA1 ILE 154 HG23 -0.05 -0.07 -0.36 -0.04 0.93 0.41 1q2cA1 ILE 154 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1q2cA1 GLU 155 H 0.00 0.51 0.19 -0.55 8.60 8.76 1q2cA1 GLU 155 HA -0.26 0.27 0.86 -0.75 4.29 4.40 1q2cA1 GLU 155 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1q2cA1 GLU 155 HB3 0.13 0.11 0.19 -0.04 1.99 2.39 1q2cA1 GLU 155 HG2 -0.53 -0.13 -0.01 -0.04 2.34 1.63 1q2cA1 GLU 155 HG3 -0.12 0.06 0.11 -0.04 2.34 2.34 1q2cA1 TYR 156 H 0.17 0.31 0.29 -0.55 8.29 8.50 1q2cA1 TYR 156 HA -0.07 0.29 1.01 -0.75 4.56 5.05 1q2cA1 TYR 156 HB2 0.04 -0.02 0.02 -0.04 3.06 3.06 1q2cA1 TYR 156 HB3 -0.09 -0.01 -0.04 -0.04 2.98 2.80 1q2cA1 TYR 156 HD2 0.05 0.05 -0.12 -0.04 7.15 7.09 1q2cA1 TYR 156 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.74 1q2cA1 LEU 157 H -0.08 0.54 0.32 -0.55 8.37 8.60 1q2cA1 LEU 157 HA 0.08 0.19 0.96 -0.75 4.35 4.82 1q2cA1 LEU 157 HB2 -0.35 -0.05 0.12 -0.04 1.64 1.32 1q2cA1 LEU 157 HB3 0.17 -0.00 -0.03 -0.04 1.64 1.74 1q2cA1 LEU 157 HG -0.21 0.05 -0.27 -0.04 1.64 1.17 1q2cA1 LEU 157 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1q2cA1 LEU 157 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.66 1q2cA1 LEU 158 H 0.05 0.75 0.46 -0.55 8.37 9.09 1q2cA1 LEU 158 HA -0.19 0.38 1.12 -0.75 4.35 4.91 1q2cA1 LEU 158 HB2 -0.23 -0.02 0.00 -0.04 1.64 1.35 1q2cA1 LEU 158 HB3 -0.47 -0.03 0.00 -0.04 1.64 1.11 1q2cA1 LEU 158 HG -0.35 -0.04 -0.34 -0.04 1.64 0.87 1q2cA1 LEU 158 HD13 -0.84 -0.01 -0.14 -0.04 0.93 -0.10 1q2cA1 LEU 158 HD23 -0.60 0.02 -0.09 -0.04 0.89 0.18 1q2cA1 THR 159 H -0.28 0.58 0.32 -0.55 8.28 8.34 1q2cA1 THR 159 HA -0.20 0.09 0.59 -0.75 4.39 4.12 1q2cA1 THR 159 HB -0.27 0.00 -0.16 -0.04 4.32 3.85 1q2cA1 THR 159 HG23 -1.12 -0.01 -0.24 -0.04 1.22 -0.19 1q2cA1 TYR 160 H -0.05 0.21 0.17 -0.55 8.29 8.07 1q2cA1 TYR 160 HA -0.13 0.22 0.75 -0.75 4.56 4.66 1q2cA1 TYR 160 HB2 -0.09 0.03 0.11 -0.04 3.06 3.06 1q2cA1 TYR 160 HB3 -0.08 -0.03 -0.09 -0.04 2.98 2.74 1q2cA1 TYR 160 HD2 -0.01 -0.03 -0.23 -0.04 7.15 6.84 1q2cA1 TYR 160 HE2 0.03 0.15 -0.06 -0.04 6.85 6.93 1q2cA1 ALA 161 H 0.04 0.57 0.30 -0.55 8.40 8.77 1q2cA1 ALA 161 HA 0.02 0.16 0.80 -0.75 4.34 4.57 1q2cA1 ALA 161 HB3 0.01 -0.01 -0.20 -0.04 1.41 1.17 1q2cA1 ASP 162 H 0.00 0.23 0.15 -0.55 8.40 8.23 1q2cA1 ASP 162 HA 0.03 0.21 0.93 -0.75 4.63 5.05 1q2cA1 ASP 162 HB2 0.02 0.05 -0.13 -0.04 2.71 2.61 1q2cA1 ASP 162 HB3 0.04 -0.02 0.02 -0.04 2.70 2.70 1q2cA1 ASN 163 H 0.05 0.21 0.13 -0.55 8.53 8.37 1q2cA1 ASN 163 HA 0.07 0.10 0.36 -0.75 4.76 4.53 1q2cA1 ASN 163 HB2 0.18 0.08 -0.07 -0.04 2.88 3.02 1q2cA1 ASN 163 HB3 0.15 -0.02 0.23 -0.04 2.79 3.12 1q2cA1 ASN 163 HD21 0.05 0.06 0.01 -0.04 7.03 7.11 1q2cA1 ASN 163 HD22 0.09 0.01 0.01 -0.04 7.74 7.81 1q2cA1 PHE 164 H 0.34 0.15 0.23 -0.55 8.34 8.51 1q2cA1 PHE 164 HA 0.03 0.06 0.43 -0.75 4.62 4.39 1q2cA1 PHE 164 HB2 0.01 0.04 0.12 -0.04 3.15 3.29 1q2cA1 PHE 164 HB3 0.01 0.01 0.21 -0.04 3.06 3.26 1q2cA1 PHE 164 HD2 0.01 -0.01 0.04 -0.04 7.28 7.27 1q2cA1 PHE 164 HE2 -0.06 0.03 0.03 -0.04 7.38 7.34 1q2cA1 PHE 164 HZ -0.09 0.07 0.05 -0.04 7.32 7.31 1q2cA1 ALA 165 H -0.79 0.22 0.03 -0.55 8.40 7.32 1q2cA1 ALA 165 HA -0.93 -0.00 0.31 -0.75 4.34 2.96 1q2cA1 ALA 165 HB3 -0.18 0.01 0.13 -0.04 1.41 1.33 1q2cA1 ILE 166 H -0.04 0.27 -0.58 -0.55 8.25 7.35 1q2cA1 ILE 166 HA 0.10 0.02 0.27 -0.75 4.18 3.82 1q2cA1 ILE 166 HB 0.03 0.09 0.01 -0.04 1.89 1.98 1q2cA1 ILE 166 HG12 0.04 0.00 -0.19 -0.04 1.49 1.30 1q2cA1 ILE 166 HG13 0.02 -0.04 -0.36 -0.04 1.21 0.79 1q2cA1 ILE 166 HG23 0.05 0.00 -0.16 -0.04 0.93 0.78 1q2cA1 ILE 166 HD13 0.04 0.01 -0.05 -0.04 0.88 0.83 1q2cA1 GLY 167 H 0.01 0.49 -0.03 -0.55 8.43 8.36 1q2cA1 GLY 167 HA2 0.03 0.01 0.37 -0.51 4.01 3.92 1q2cA1 GLY 167 HA3 0.04 0.04 0.31 -0.51 4.01 3.90 1q2cA1 TYR 168 H -0.05 0.31 -0.35 -0.55 8.29 7.65 1q2cA1 TYR 168 HA -0.13 0.03 0.40 -0.75 4.56 4.10 1q2cA1 TYR 168 HB2 -0.29 -0.06 0.02 -0.04 3.06 2.69 1q2cA1 TYR 168 HB3 -0.67 0.16 0.11 -0.04 2.98 2.54 1q2cA1 TYR 168 HD2 -0.84 0.02 -0.11 -0.04 7.15 6.18 1q2cA1 TYR 168 HE2 -0.21 -0.02 -0.11 -0.04 6.85 6.47 1q2cA1 PHE 169 H -0.13 0.49 -0.04 -0.55 8.34 8.10 1q2cA1 PHE 169 HA -0.38 0.05 0.43 -0.75 4.62 3.96 1q2cA1 PHE 169 HB2 -0.20 0.09 -0.02 -0.04 3.15 2.99 1q2cA1 PHE 169 HB3 -0.59 -0.02 -0.11 -0.04 3.06 2.30 1q2cA1 PHE 169 HD2 -0.69 0.03 -0.15 -0.04 7.28 6.43 1q2cA1 PHE 169 HE2 -0.18 -0.03 -0.09 -0.04 7.38 7.03 1q2cA1 PHE 169 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.07 1q2cA1 LYS 170 H 0.03 0.45 -0.28 -0.55 8.42 8.06 1q2cA1 LYS 170 HA 0.12 0.41 0.52 -0.75 4.32 4.61 1q2cA1 LYS 170 HB2 0.02 0.09 0.13 -0.04 1.87 2.08 1q2cA1 LYS 170 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 1q2cA1 LYS 170 HG2 0.07 0.02 0.04 -0.04 1.46 1.56 1q2cA1 LYS 170 HG3 0.07 0.15 -0.03 -0.04 1.46 1.61 1q2cA1 LYS 170 HD2 0.04 -0.04 -0.09 -0.04 1.69 1.56 1q2cA1 LYS 170 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 1q2cA1 LYS 170 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.93 1q2cA1 LYS 170 HE3 0.05 -0.02 -0.12 -0.04 2.99 2.86 1q2cA1 LYS 171 H -0.10 0.37 -0.25 -0.55 8.42 7.89 1q2cA1 LYS 171 HA -0.03 0.05 0.50 -0.75 4.32 4.09 1q2cA1 LYS 171 HB2 -0.21 0.15 0.17 -0.04 1.87 1.94 1q2cA1 LYS 171 HB3 -0.11 -0.07 0.07 -0.04 1.79 1.63 1q2cA1 LYS 171 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 1q2cA1 LYS 171 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1q2cA1 LYS 171 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.61 1q2cA1 LYS 171 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.67 1q2cA1 LYS 171 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1q2cA1 LYS 171 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1q2cA1 GLN 172 H -0.13 0.15 -0.58 -0.55 8.47 7.36 1q2cA1 GLN 172 HA -0.03 0.10 0.67 -0.75 4.36 4.35 1q2cA1 GLN 172 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 1q2cA1 GLN 172 HB3 0.15 -0.04 0.11 -0.04 2.02 2.20 1q2cA1 GLN 172 HG2 -1.06 0.28 -0.06 -0.04 2.40 1.52 1q2cA1 GLN 172 HG3 -0.42 -0.09 -0.08 -0.04 2.39 1.76 1q2cA1 GLN 172 HE21 -0.16 -0.07 -0.10 -0.04 6.97 6.60 1q2cA1 GLN 172 HE22 -0.82 0.04 -0.12 -0.04 7.69 6.75 1q2cA1 GLY 173 H 0.09 0.35 -0.59 -0.55 8.43 7.73 1q2cA1 GLY 173 HA2 0.09 0.01 0.27 -0.51 4.01 3.87 1q2cA1 GLY 173 HA3 0.10 0.06 0.52 -0.51 4.01 4.19 1q2cA1 PHE 174 H 0.45 0.70 0.00 -0.55 8.34 8.93 1q2cA1 PHE 174 HA 0.03 0.24 0.61 -0.75 4.62 4.74 1q2cA1 PHE 174 HB2 0.13 -0.08 -0.30 -0.04 3.15 2.85 1q2cA1 PHE 174 HB3 -0.01 -0.07 -0.28 -0.04 3.06 2.65 1q2cA1 PHE 174 HD2 -0.04 0.04 -0.47 -0.04 7.28 6.78 1q2cA1 PHE 174 HE2 0.00 0.01 -0.27 -0.04 7.38 7.08 1q2cA1 PHE 174 HZ 0.12 -0.03 -0.17 -0.04 7.32 7.20 1q2cA1 THR 175 H 0.08 0.63 0.35 -0.55 8.28 8.80 1q2cA1 THR 175 HA 0.10 0.17 0.98 -0.75 4.39 4.88 1q2cA1 THR 175 HB 0.06 -0.18 0.14 -0.04 4.32 4.30 1q2cA1 THR 175 HG23 0.06 0.04 -0.18 -0.04 1.22 1.10 1q2cA1 LYS 176 H 0.07 0.12 0.16 -0.55 8.42 8.21 1q2cA1 LYS 176 HA 0.10 0.19 0.56 -0.75 4.32 4.41 1q2cA1 LYS 176 HB2 0.04 -0.04 0.11 -0.04 1.87 1.94 1q2cA1 LYS 176 HB3 0.02 0.02 0.03 -0.04 1.79 1.83 1q2cA1 LYS 176 HG2 0.05 0.03 -0.05 -0.04 1.46 1.45 1q2cA1 LYS 176 HG3 0.05 -0.01 0.01 -0.04 1.46 1.46 1q2cA1 LYS 176 HD2 0.03 0.00 0.00 -0.04 1.69 1.68 1q2cA1 LYS 176 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1q2cA1 LYS 176 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1q2cA1 LYS 176 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1q2cA1 GLU 177 H 0.07 0.01 -0.02 -0.55 8.60 8.11 1q2cA1 GLU 177 HA -0.02 0.09 0.62 -0.75 4.29 4.22 1q2cA1 GLU 177 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 1q2cA1 GLU 177 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 1q2cA1 GLU 177 HG2 0.02 0.16 -0.16 -0.04 2.34 2.32 1q2cA1 GLU 177 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.30 1q2cA1 HIS 178 H -0.02 0.14 0.17 -0.55 8.41 8.16 1q2cA1 HIS 178 HA -0.03 0.13 0.67 -0.75 4.63 4.65 1q2cA1 HIS 178 HB2 0.00 0.01 0.04 -0.04 3.26 3.27 1q2cA1 HIS 178 HB3 -0.07 -0.08 0.04 -0.04 3.20 3.05 1q2cA1 HIS 178 HD2 -0.04 -0.08 -0.69 -0.04 6.97 6.11 1q2cA1 HIS 178 HE1 -0.31 -0.09 -0.07 -0.04 7.75 7.23 1q2cA1 ARG 179 H 0.02 0.09 0.16 -0.55 8.46 8.18 1q2cA1 ARG 179 HA 0.01 0.19 0.78 -0.75 4.34 4.56 1q2cA1 ARG 179 HB2 -0.02 0.01 0.08 -0.04 1.90 1.93 1q2cA1 ARG 179 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 1q2cA1 ARG 179 HG2 0.20 -0.04 -0.02 -0.04 1.67 1.77 1q2cA1 ARG 179 HG3 0.12 0.04 -0.37 -0.04 1.67 1.41 1q2cA1 ARG 179 HD2 -0.44 0.02 -0.05 -0.04 3.22 2.72 1q2cA1 ARG 179 HD3 -0.16 -0.00 -0.03 -0.04 3.22 2.99 1q2cA1 MET 180 H -0.16 -0.09 0.03 -0.55 8.47 7.70 1q2cA1 MET 180 HA -0.28 0.20 0.56 -0.75 4.52 4.25 1q2cA1 MET 180 HB2 -1.59 -0.00 0.01 -0.04 2.15 0.53 1q2cA1 MET 180 HB3 -0.41 -0.07 0.01 -0.04 2.03 1.52 1q2cA1 MET 180 HG2 -0.19 0.10 -0.28 -0.04 2.63 2.21 1q2cA1 MET 180 HG3 -0.47 0.07 -0.03 -0.04 2.56 2.09 1q2cA1 MET 180 HE3 -0.07 0.02 -0.22 -0.04 2.10 1.79 1q2cA1 PRO 181 HA -0.04 0.01 0.37 -0.51 4.44 4.26 1q2cA1 PRO 181 HB2 -0.05 -0.00 0.08 -0.04 2.28 2.26 1q2cA1 PRO 181 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 1q2cA1 PRO 181 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 1q2cA1 PRO 181 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 1q2cA1 PRO 181 HD2 -0.07 0.11 0.18 -0.04 3.68 3.86 1q2cA1 PRO 181 HD3 -0.06 0.29 0.30 -0.04 3.65 4.14 1q2cA1 GLN 182 H -0.06 0.16 0.18 -0.55 8.47 8.20 1q2cA1 GLN 182 HA -0.16 0.11 0.37 -0.75 4.36 3.93 1q2cA1 GLN 182 HB2 -0.04 0.07 0.15 -0.04 2.15 2.29 1q2cA1 GLN 182 HB3 -0.18 -0.04 0.12 -0.04 2.02 1.89 1q2cA1 GLN 182 HG2 -0.77 -0.04 -0.20 -0.04 2.40 1.34 1q2cA1 GLN 182 HG3 -0.18 0.03 0.04 -0.04 2.39 2.24 1q2cA1 GLN 182 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1q2cA1 GLN 182 HE22 0.10 0.02 0.00 -0.04 7.69 7.77 1q2cA1 GLU 183 H -0.19 0.10 -0.18 -0.55 8.60 7.77 1q2cA1 GLU 183 HA -0.32 0.03 0.36 -0.75 4.29 3.60 1q2cA1 GLU 183 HB2 -0.10 0.07 0.09 -0.04 2.09 2.11 1q2cA1 GLU 183 HB3 -0.14 -0.04 0.07 -0.04 1.99 1.84 1q2cA1 GLU 183 HG2 -0.07 0.11 -0.28 -0.04 2.34 2.05 1q2cA1 GLU 183 HG3 -0.06 0.03 -0.06 -0.04 2.34 2.21 1q2cA1 LYS 184 H -0.20 0.47 -0.78 -0.55 8.42 7.35 1q2cA1 LYS 184 HA 0.01 0.10 0.53 -0.75 4.32 4.21 1q2cA1 LYS 184 HB2 -0.03 0.08 0.01 -0.04 1.87 1.89 1q2cA1 LYS 184 HB3 0.08 0.02 -0.03 -0.04 1.79 1.82 1q2cA1 LYS 184 HG2 -0.05 -0.09 -0.02 -0.04 1.46 1.26 1q2cA1 LYS 184 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1q2cA1 LYS 184 HD2 0.02 0.06 0.00 -0.04 1.69 1.74 1q2cA1 LYS 184 HD3 -0.00 0.01 -0.15 -0.04 1.68 1.50 1q2cA1 LYS 184 HE2 -0.02 -0.10 -0.07 -0.04 2.99 2.77 1q2cA1 LYS 184 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1q2cA1 TRP 185 H -0.35 0.26 0.02 -0.55 7.97 7.36 1q2cA1 TRP 185 HA -0.11 0.18 0.74 -0.75 4.62 4.68 1q2cA1 TRP 185 HB2 -0.44 -0.09 0.01 -0.04 3.23 2.67 1q2cA1 TRP 185 HB3 -0.83 0.02 -0.05 -0.04 3.23 2.32 1q2cA1 TRP 185 HD1 -0.28 0.02 -0.08 -0.04 7.22 6.83 1q2cA1 TRP 185 HE1 0.02 -0.03 -0.01 -0.04 10.20 10.13 1q2cA1 TRP 185 HE3 -0.07 -0.05 -0.36 -0.04 7.59 7.07 1q2cA1 TRP 185 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 1q2cA1 TRP 185 HZ3 -0.01 0.02 -0.20 -0.04 7.13 6.90 1q2cA1 TRP 185 HH2 0.01 -0.05 -0.04 -0.04 7.19 7.08 1q2cA1 LYS 186 H -0.78 0.35 -0.04 -0.55 8.42 7.39 1q2cA1 LYS 186 HA -0.45 0.00 0.34 -0.75 4.32 3.46 1q2cA1 LYS 186 HB2 -0.66 0.07 0.06 -0.04 1.87 1.30 1q2cA1 LYS 186 HB3 -0.27 0.05 -0.06 -0.04 1.79 1.46 1q2cA1 LYS 186 HG2 -0.33 -0.02 -0.05 -0.04 1.46 1.02 1q2cA1 LYS 186 HG3 -0.33 -0.03 0.01 -0.04 1.46 1.07 1q2cA1 LYS 186 HD2 -2.02 0.02 -0.02 -0.04 1.69 -0.37 1q2cA1 LYS 186 HD3 -0.80 -0.05 -0.10 -0.04 1.68 0.68 1q2cA1 LYS 186 HE2 -0.24 -0.01 -0.03 -0.04 2.99 2.67 1q2cA1 LYS 186 HE3 -0.22 -0.01 -0.03 -0.04 2.99 2.69 1q2cA1 GLY 187 H -0.00 0.11 0.09 -0.55 8.43 8.08 1q2cA1 GLY 187 HA2 -0.09 -0.05 0.29 -0.51 4.01 3.65 1q2cA1 GLY 187 HA3 -0.16 0.19 0.60 -0.51 4.01 4.13 1q2cA1 TYR 188 H 0.27 0.60 -0.30 -0.55 8.29 8.31 1q2cA1 TYR 188 HA 0.09 0.14 0.86 -0.75 4.56 4.90 1q2cA1 TYR 188 HB2 0.11 0.08 0.08 -0.04 3.06 3.28 1q2cA1 TYR 188 HB3 -0.37 -0.08 -0.03 -0.04 2.98 2.47 1q2cA1 TYR 188 HD2 0.16 0.05 -0.21 -0.04 7.15 7.11 1q2cA1 TYR 188 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 1q2cA1 ILE 189 H 0.33 0.55 0.14 -0.55 8.25 8.73 1q2cA1 ILE 189 HA 0.15 0.11 0.78 -0.75 4.18 4.47 1q2cA1 ILE 189 HB 0.15 -0.02 0.02 -0.04 1.89 1.99 1q2cA1 ILE 189 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 1q2cA1 ILE 189 HG13 -0.10 0.00 -0.16 -0.04 1.21 0.91 1q2cA1 ILE 189 HG23 -0.06 0.04 -0.19 -0.04 0.93 0.67 1q2cA1 ILE 189 HD13 -0.31 -0.01 -0.15 -0.04 0.88 0.37 1q2cA1 LYS 190 H 0.14 0.14 0.04 -0.55 8.42 8.18 1q2cA1 LYS 190 HA -0.01 0.01 0.27 -0.75 4.32 3.83 1q2cA1 LYS 190 HB2 -0.00 0.04 0.07 -0.04 1.87 1.94 1q2cA1 LYS 190 HB3 -0.69 -0.03 -0.08 -0.04 1.79 0.94 1q2cA1 LYS 190 HG2 -0.56 0.00 -0.11 -0.04 1.46 0.75 1q2cA1 LYS 190 HG3 -0.13 0.02 -0.02 -0.04 1.46 1.29 1q2cA1 LYS 190 HD2 0.06 0.03 -0.03 -0.04 1.69 1.71 1q2cA1 LYS 190 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.50 1q2cA1 LYS 190 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1q2cA1 LYS 190 HE3 0.08 -0.00 -0.03 -0.04 2.99 2.99 1q2cA1 ASP 191 H -0.05 0.13 0.09 -0.55 8.40 8.02 1q2cA1 ASP 191 HA 0.27 0.18 0.77 -0.75 4.63 5.10 1q2cA1 ASP 191 HB2 0.39 0.04 0.05 -0.04 2.71 3.15 1q2cA1 ASP 191 HB3 0.09 -0.04 0.19 -0.04 2.70 2.90 1q2cA1 TYR 192 H 0.10 0.28 0.03 -0.55 8.29 8.15 1q2cA1 TYR 192 HA -0.04 0.15 0.85 -0.75 4.56 4.77 1q2cA1 TYR 192 HB2 -0.50 0.02 0.05 -0.04 3.06 2.58 1q2cA1 TYR 192 HB3 -0.19 -0.09 -0.00 -0.04 2.98 2.66 1q2cA1 TYR 192 HD2 -0.73 0.02 -0.07 -0.04 7.15 6.33 1q2cA1 TYR 192 HE2 -0.10 0.03 -0.07 -0.04 6.85 6.67 1q2cA1 ASP 193 H 0.09 0.18 0.16 -0.55 8.40 8.28 1q2cA1 ASP 193 HA 0.10 0.17 0.52 -0.75 4.63 4.66 1q2cA1 ASP 193 HB2 0.05 -0.02 0.09 -0.04 2.71 2.78 1q2cA1 ASP 193 HB3 0.05 0.03 0.09 -0.04 2.70 2.83 1q2cA1 GLY 194 H 0.06 -0.02 -0.17 -0.55 8.43 7.76 1q2cA1 GLY 194 HA2 0.02 0.13 0.43 -0.51 4.01 4.08 1q2cA1 GLY 194 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 1q2cA1 GLY 195 H 0.07 0.28 -0.46 -0.55 8.43 7.77 1q2cA1 GLY 195 HA2 0.05 0.19 0.94 -0.51 4.01 4.68 1q2cA1 GLY 195 HA3 0.05 -0.04 0.18 -0.51 4.01 3.69 1q2cA1 THR 196 H 0.11 0.44 0.26 -0.55 8.28 8.53 1q2cA1 THR 196 HA 0.08 0.16 0.81 -0.75 4.39 4.69 1q2cA1 THR 196 HB 0.04 -0.01 0.19 -0.04 4.32 4.50 1q2cA1 THR 196 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 1q2cA1 LEU 197 H 0.01 0.21 0.19 -0.55 8.37 8.22 1q2cA1 LEU 197 HA -0.58 0.08 0.63 -0.75 4.35 3.73 1q2cA1 LEU 197 HB2 -0.43 -0.00 0.07 -0.04 1.64 1.24 1q2cA1 LEU 197 HB3 -0.10 0.00 0.18 -0.04 1.64 1.68 1q2cA1 LEU 197 HG -0.55 0.03 -0.24 -0.04 1.64 0.84 1q2cA1 LEU 197 HD13 -1.12 0.01 -0.10 -0.04 0.93 -0.32 1q2cA1 LEU 197 HD23 -1.30 -0.01 -0.06 -0.04 0.89 -0.51 1q2cA1 MET 198 H -0.29 0.64 0.38 -0.55 8.47 8.64 1q2cA1 MET 198 HA 0.02 0.33 0.96 -0.75 4.52 5.08 1q2cA1 MET 198 HB2 -0.11 0.00 -0.04 -0.04 2.15 1.96 1q2cA1 MET 198 HB3 0.11 -0.03 -0.19 -0.04 2.03 1.89 1q2cA1 MET 198 HG2 0.03 0.03 -0.39 -0.04 2.63 2.26 1q2cA1 MET 198 HG3 -0.05 0.10 -0.32 -0.04 2.56 2.24 1q2cA1 MET 198 HE3 0.11 0.00 -0.36 -0.04 2.10 1.80 1q2cA1 GLU 199 H -0.05 0.53 0.30 -0.55 8.60 8.83 1q2cA1 GLU 199 HA -0.18 0.39 1.20 -0.75 4.29 4.95 1q2cA1 GLU 199 HB2 -0.22 0.02 0.05 -0.04 2.09 1.90 1q2cA1 GLU 199 HB3 -0.63 -0.03 -0.18 -0.04 1.99 1.12 1q2cA1 GLU 199 HG2 -0.32 0.08 -0.09 -0.04 2.34 1.96 1q2cA1 GLU 199 HG3 -0.08 0.01 -0.06 -0.04 2.34 2.17 1q2cA1 CYS 200 H -0.37 0.59 0.33 -0.55 8.50 8.51 1q2cA1 CYS 200 HA -0.28 0.23 1.00 -0.75 4.58 4.78 1q2cA1 CYS 200 HB2 -2.07 -0.04 -0.23 -0.04 2.97 0.59 1q2cA1 CYS 200 HB3 -1.07 -0.10 0.05 -0.04 2.97 1.80 1q2cA1 TYR 201 H 0.04 0.16 0.16 -0.55 8.29 8.11 1q2cA1 TYR 201 HA -0.37 0.16 0.70 -0.75 4.56 4.30 1q2cA1 TYR 201 HB2 -0.02 -0.07 0.09 -0.04 3.06 3.02 1q2cA1 TYR 201 HB3 -0.07 -0.02 0.14 -0.04 2.98 2.99 1q2cA1 TYR 201 HD2 -0.61 0.02 -0.00 -0.04 7.15 6.51 1q2cA1 TYR 201 HE2 -0.10 -0.02 -0.03 -0.04 6.85 6.67 1q2cA1 ILE 202 H -0.68 0.87 0.27 -0.55 8.25 8.16 1q2cA1 ILE 202 HA -0.45 0.07 0.80 -0.75 4.18 3.84 1q2cA1 ILE 202 HB -0.41 0.14 0.08 -0.04 1.89 1.65 1q2cA1 ILE 202 HG12 -0.35 -0.00 -0.38 -0.04 1.49 0.72 1q2cA1 ILE 202 HG13 -0.37 -0.04 -0.31 -0.04 1.21 0.45 1q2cA1 ILE 202 HG23 -0.43 -0.01 -0.18 -0.04 0.93 0.26 1q2cA1 ILE 202 HD13 -0.56 0.01 -0.17 -0.04 0.88 0.12 1q2cA1 HIS 203 H -0.18 0.13 -0.01 -0.55 8.41 7.80 1q2cA1 HIS 203 HA -0.70 0.13 0.51 -0.75 4.63 3.81 1q2cA1 HIS 203 HB2 -0.22 0.03 0.05 -0.04 3.26 3.08 1q2cA1 HIS 203 HB3 -0.19 -0.07 0.07 -0.04 3.20 2.96 1q2cA1 HIS 203 HD2 -0.58 -0.12 -0.30 -0.04 6.97 5.92 1q2cA1 HIS 203 HE1 -0.15 0.00 -0.01 -0.04 7.75 7.56 1q2cA1 PRO 204 HA -0.17 0.16 0.37 -0.51 4.44 4.29 1q2cA1 PRO 204 HB2 -0.05 0.01 0.01 -0.04 2.28 2.20 1q2cA1 PRO 204 HB3 -0.18 0.07 0.13 -0.04 2.02 2.00 1q2cA1 PRO 204 HG2 -0.90 -0.05 0.04 -0.04 2.03 1.08 1q2cA1 PRO 204 HG3 -0.35 0.03 0.07 -0.04 2.03 1.75 1q2cA1 PRO 204 HD2 -1.52 -0.00 0.22 -0.04 3.68 2.34 1q2cA1 PRO 204 HD3 -0.45 0.22 0.24 -0.04 3.65 3.62 1q2cA1 TYR 205 H -0.45 0.00 -0.39 -0.55 8.29 6.90 1q2cA1 TYR 205 HA 0.00 0.32 0.79 -0.75 4.56 4.92 1q2cA1 TYR 205 HB2 0.01 -0.03 0.15 -0.04 3.06 3.15 1q2cA1 TYR 205 HB3 -0.02 0.09 -0.12 -0.04 2.98 2.89 1q2cA1 TYR 205 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 1q2cA1 TYR 205 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1q2cA1 VAL 206 H 0.05 0.42 -0.09 -0.55 8.24 8.07 1q2cA1 VAL 206 HA -0.09 0.09 0.70 -0.75 4.13 4.07 1q2cA1 VAL 206 HB -0.31 0.07 0.04 -0.04 2.12 1.89 1q2cA1 VAL 206 HG13 -0.63 0.00 -0.18 -0.04 0.97 0.13 1q2cA1 VAL 206 HG23 -0.16 -0.03 -0.04 -0.04 0.95 0.68 1q2cA1 ASP 207 H -0.18 0.12 0.06 -0.55 8.40 7.85 1q2cA1 ASP 207 HA -0.06 0.19 0.72 -0.75 4.63 4.73 1q2cA1 ASP 207 HB2 -0.04 0.01 -0.01 -0.04 2.71 2.63 1q2cA1 ASP 207 HB3 -0.08 -0.05 0.12 -0.04 2.70 2.64 1q2cA1 TYR 208 H 0.10 0.28 0.04 -0.55 8.29 8.16 1q2cA1 TYR 208 HA -0.03 0.12 0.80 -0.75 4.56 4.69 1q2cA1 TYR 208 HB2 -0.06 -0.01 0.04 -0.04 3.06 2.98 1q2cA1 TYR 208 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.91 1q2cA1 TYR 208 HD2 -0.06 0.03 -0.06 -0.04 7.15 7.01 1q2cA1 TYR 208 HE2 -0.11 0.13 -0.02 -0.04 6.85 6.80 1q2cA1 GLY 209 H 0.04 0.14 0.05 -0.55 8.43 8.11 1q2cA1 GLY 209 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1q2cA1 GLY 209 HA3 0.01 -0.05 0.25 -0.51 4.01 3.70 1q2cA1 ARG 210 H 0.00 0.07 0.11 -0.55 8.46 8.09 1q2cA1 ARG 210 HA 0.02 0.11 0.17 -0.75 4.34 3.89 1q2cA1 ARG 210 HB2 0.01 0.32 -0.11 -0.04 1.90 2.08 1q2cA1 ARG 210 HB3 0.01 -0.06 -0.13 -0.04 1.80 1.58 1q2cA1 ARG 210 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 1q2cA1 ARG 210 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 1q2cA1 ARG 210 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1q2cA1 ARG 210 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18