============================================================================= 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. TRP 11 1.040 18.863 49.057 35.207 -99.200 -91.000 TRP6 11 1.020 20.967 49.171 34.105 -99.200 -91.000 TRP 19 1.040 25.320 36.347 35.519 -99.200 -91.000 TRP6 19 1.020 25.816 37.448 33.451 -99.200 -91.000 HIS 24 0.900 38.603 36.879 30.196 -99.200 -91.000 PHE 40 1.000 11.947 30.879 30.033 -99.200 -91.000 PHE 44 1.000 26.873 37.164 27.543 -99.200 -91.000 TYR 46 0.840 34.933 35.089 25.885 -99.200 -91.000 TYR 54 0.840 39.051 32.162 24.724 -99.200 -91.000 HIS 55 0.900 31.423 28.600 22.118 -99.200 -91.000 PHE 59 1.000 27.026 33.573 32.645 -99.200 -91.000 PHE 71 1.000 26.485 41.251 18.393 -99.200 -91.000 PHE 84 1.000 13.230 46.254 36.417 -99.200 -91.000 TYR 87 0.840 9.348 32.819 35.413 -99.200 -91.000 TYR 88 0.840 5.736 30.617 37.769 -99.200 -91.000 HIS 89 0.900 3.684 34.628 43.565 -99.200 -91.000 PHE 98 1.000 21.609 41.920 24.014 -99.200 -91.000 TYR 105 0.840 21.287 42.203 16.056 -99.200 -91.000 PHE 108 1.000 16.703 38.638 20.869 -99.200 -91.000 PHE 116 1.000 17.394 46.617 31.511 -99.200 -91.000 PHE 125 1.000 27.085 48.022 26.643 -99.200 -91.000 PHE 128 1.000 26.452 42.642 27.808 -99.200 -91.000 PHE 129 1.000 27.029 44.061 36.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c3mA1 ALA 3 HA -0.05 0.08 0.04 -0.75 4.34 3.65 1c3mA1 ALA 3 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.34 1c3mA1 SER 4 H -0.07 0.28 -0.00 -0.55 8.46 8.12 1c3mA1 SER 4 HA -0.08 -0.24 0.23 -0.75 4.49 3.65 1c3mA1 SER 4 HB2 -0.06 0.02 0.07 -0.04 3.95 3.95 1c3mA1 SER 4 HB3 -0.05 0.07 0.14 -0.04 3.93 4.05 1c3mA1 ASP 5 H -0.09 -0.12 -0.76 -0.55 8.40 6.88 1c3mA1 ASP 5 HA -0.09 0.07 0.41 -0.75 4.63 4.26 1c3mA1 ASP 5 HB2 -0.06 0.16 0.02 -0.04 2.71 2.78 1c3mA1 ASP 5 HB3 -0.09 -0.15 0.00 -0.04 2.70 2.42 1c3mA1 ILE 6 H -0.11 0.31 -0.17 -0.55 8.25 7.73 1c3mA1 ILE 6 HA -0.16 0.25 0.62 -0.75 4.18 4.13 1c3mA1 ILE 6 HB -0.19 0.04 0.03 -0.04 1.89 1.73 1c3mA1 ILE 6 HG12 -0.10 -0.02 -0.04 -0.04 1.49 1.29 1c3mA1 ILE 6 HG13 -0.12 0.14 -0.25 -0.04 1.21 0.94 1c3mA1 ILE 6 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.56 1c3mA1 ILE 6 HD13 -0.12 0.00 -0.04 -0.04 0.88 0.68 1c3mA1 ALA 7 H -0.11 -0.03 -0.24 -0.55 8.40 7.48 1c3mA1 ALA 7 HA -0.12 0.23 0.56 -0.75 4.34 4.26 1c3mA1 ALA 7 HB3 -0.08 -0.10 0.11 -0.04 1.41 1.29 1c3mA1 VAL 8 H -0.12 0.16 -0.05 -0.55 8.24 7.68 1c3mA1 VAL 8 HA -0.12 0.24 1.07 -0.75 4.13 4.57 1c3mA1 VAL 8 HB -0.10 0.15 0.20 -0.04 2.12 2.33 1c3mA1 VAL 8 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.73 1c3mA1 VAL 8 HG23 -0.08 -0.02 -0.07 -0.04 0.95 0.75 1c3mA1 GLN 9 H -0.19 0.27 -0.01 -0.55 8.47 7.99 1c3mA1 GLN 9 HA -0.18 0.26 0.93 -0.75 4.36 4.62 1c3mA1 GLN 9 HB2 -0.49 0.01 0.05 -0.04 2.15 1.69 1c3mA1 GLN 9 HB3 -1.40 0.01 -0.16 -0.04 2.02 0.42 1c3mA1 GLN 9 HG2 -0.55 -0.03 -0.28 -0.04 2.40 1.50 1c3mA1 GLN 9 HG3 -0.37 0.02 -0.44 -0.04 2.39 1.56 1c3mA1 GLN 9 HE21 -0.36 -0.05 -0.08 -0.04 6.97 6.43 1c3mA1 GLN 9 HE22 -0.33 0.12 -0.07 -0.04 7.69 7.36 1c3mA1 ALA 10 H 0.11 0.57 0.21 -0.55 8.40 8.74 1c3mA1 ALA 10 HA -0.03 0.11 0.72 -0.75 4.34 4.39 1c3mA1 ALA 10 HB3 0.16 -0.01 0.06 -0.04 1.41 1.58 1c3mA1 GLY 11 H -0.34 0.19 0.19 -0.55 8.43 7.92 1c3mA1 GLY 11 HA2 -1.80 0.07 0.23 -0.51 4.01 2.00 1c3mA1 GLY 11 HA3 -1.39 0.06 0.80 -0.51 4.01 2.97 1c3mA1 PRO 12 HA -0.68 0.15 0.23 -0.51 4.44 3.64 1c3mA1 PRO 12 HB2 -0.42 -0.03 -0.24 -0.04 2.28 1.54 1c3mA1 PRO 12 HB3 -0.86 -0.02 -0.33 -0.04 2.02 0.77 1c3mA1 PRO 12 HG2 -0.33 0.06 -0.22 -0.04 2.03 1.49 1c3mA1 PRO 12 HG3 -0.27 0.01 -0.16 -0.04 2.03 1.57 1c3mA1 PRO 12 HD2 -0.21 0.11 0.24 -0.04 3.68 3.78 1c3mA1 PRO 12 HD3 0.05 0.07 -0.04 -0.04 3.65 3.69 1c3mA1 TRP 13 H -0.21 0.58 0.30 -0.55 7.97 8.09 1c3mA1 TRP 13 HA -0.51 0.17 0.80 -0.75 4.62 4.33 1c3mA1 TRP 13 HB2 -1.52 0.01 0.08 -0.04 3.23 1.77 1c3mA1 TRP 13 HB3 -0.56 0.00 -0.04 -0.04 3.23 2.60 1c3mA1 TRP 13 HD1 0.02 0.03 0.01 -0.04 7.22 7.24 1c3mA1 TRP 13 HE1 0.06 0.02 0.01 -0.04 10.20 10.24 1c3mA1 TRP 13 HE3 -0.61 0.29 0.16 -0.04 7.59 7.39 1c3mA1 TRP 13 HZ2 0.06 0.04 -0.04 -0.04 7.44 7.46 1c3mA1 TRP 13 HZ3 -0.00 -0.04 0.00 -0.04 7.13 7.05 1c3mA1 TRP 13 HH2 0.08 -0.00 -0.18 -0.04 7.19 7.05 1c3mA1 GLY 14 H -0.92 0.23 0.14 -0.55 8.43 7.33 1c3mA1 GLY 14 HA2 -0.36 -0.07 0.20 -0.51 4.01 3.27 1c3mA1 GLY 14 HA3 -0.16 0.25 1.03 -0.51 4.01 4.62 1c3mA1 GLY 15 H -0.02 0.64 0.14 -0.55 8.43 8.65 1c3mA1 GLY 15 HA2 -0.03 0.10 0.63 -0.51 4.01 4.20 1c3mA1 GLY 15 HA3 0.03 0.11 0.44 -0.51 4.01 4.08 1c3mA1 ASN 16 H 0.01 0.04 0.16 -0.55 8.53 8.20 1c3mA1 ASN 16 HA -0.03 0.27 0.75 -0.75 4.76 5.00 1c3mA1 ASN 16 HB2 0.01 -0.06 0.03 -0.04 2.88 2.82 1c3mA1 ASN 16 HB3 -0.00 0.03 0.11 -0.04 2.79 2.89 1c3mA1 ASN 16 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.98 1c3mA1 ASN 16 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1c3mA1 GLY 17 H 0.04 -0.04 -0.06 -0.55 8.43 7.83 1c3mA1 GLY 17 HA2 0.05 0.13 0.54 -0.51 4.01 4.22 1c3mA1 GLY 17 HA3 0.06 -0.07 0.31 -0.51 4.01 3.80 1c3mA1 GLY 18 H 0.07 0.02 0.09 -0.55 8.43 8.06 1c3mA1 GLY 18 HA2 0.09 -0.01 0.28 -0.51 4.01 3.85 1c3mA1 GLY 18 HA3 0.11 -0.03 0.06 -0.51 4.01 3.64 1c3mA1 LYS 19 H 0.14 0.61 0.37 -0.55 8.42 8.99 1c3mA1 LYS 19 HA 0.08 0.18 0.97 -0.75 4.32 4.80 1c3mA1 LYS 19 HB2 0.14 0.03 0.16 -0.04 1.87 2.16 1c3mA1 LYS 19 HB3 0.11 0.06 0.11 -0.04 1.79 2.02 1c3mA1 LYS 19 HG2 0.06 0.05 -0.03 -0.04 1.46 1.50 1c3mA1 LYS 19 HG3 0.08 -0.14 -0.19 -0.04 1.46 1.16 1c3mA1 LYS 19 HD2 0.08 -0.00 0.04 -0.04 1.69 1.77 1c3mA1 LYS 19 HD3 0.08 0.03 0.03 -0.04 1.68 1.78 1c3mA1 LYS 19 HE2 0.05 0.02 -0.00 -0.04 2.99 3.01 1c3mA1 LYS 19 HE3 0.05 -0.05 -0.00 -0.04 2.99 2.95 1c3mA1 ARG 20 H 0.06 0.10 0.19 -0.55 8.46 8.25 1c3mA1 ARG 20 HA -0.02 0.34 0.68 -0.75 4.34 4.58 1c3mA1 ARG 20 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 1c3mA1 ARG 20 HB3 0.02 -0.06 0.16 -0.04 1.80 1.87 1c3mA1 ARG 20 HG2 -0.05 -0.03 -0.04 -0.04 1.67 1.51 1c3mA1 ARG 20 HG3 -0.04 -0.04 -0.26 -0.04 1.67 1.29 1c3mA1 ARG 20 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 1c3mA1 ARG 20 HD3 -0.19 0.14 0.24 -0.04 3.22 3.36 1c3mA1 TRP 21 H -0.42 0.68 0.45 -0.55 7.97 8.14 1c3mA1 TRP 21 HA 0.00 0.15 0.79 -0.75 4.62 4.81 1c3mA1 TRP 21 HB2 -0.34 -0.02 0.01 -0.04 3.23 2.83 1c3mA1 TRP 21 HB3 0.03 0.06 -0.10 -0.04 3.23 3.19 1c3mA1 TRP 21 HD1 0.01 0.10 -0.23 -0.04 7.22 7.06 1c3mA1 TRP 21 HE1 -0.02 0.12 -0.51 -0.04 10.20 9.75 1c3mA1 TRP 21 HE3 -0.81 0.01 -0.48 -0.04 7.59 6.27 1c3mA1 TRP 21 HZ2 0.02 0.06 -0.19 -0.04 7.44 7.30 1c3mA1 TRP 21 HZ3 -0.11 0.01 -0.28 -0.04 7.13 6.71 1c3mA1 TRP 21 HH2 0.27 -0.01 -0.20 -0.04 7.19 7.21 1c3mA1 LEU 22 H 0.23 0.29 0.18 -0.55 8.37 8.52 1c3mA1 LEU 22 HA -0.16 0.19 0.86 -0.75 4.35 4.48 1c3mA1 LEU 22 HB2 -0.11 0.05 -0.18 -0.04 1.64 1.36 1c3mA1 LEU 22 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.55 1c3mA1 LEU 22 HG -0.09 0.12 0.00 -0.04 1.64 1.63 1c3mA1 LEU 22 HD13 -0.22 -0.01 -0.14 -0.04 0.93 0.52 1c3mA1 LEU 22 HD23 -0.09 -0.03 -0.29 -0.04 0.89 0.44 1c3mA1 GLN 23 H 0.07 0.79 0.28 -0.55 8.47 9.06 1c3mA1 GLN 23 HA 0.07 0.12 0.80 -0.75 4.36 4.60 1c3mA1 GLN 23 HB2 0.44 0.02 -0.17 -0.04 2.15 2.40 1c3mA1 GLN 23 HB3 0.08 -0.05 0.09 -0.04 2.02 2.09 1c3mA1 GLN 23 HG2 0.45 -0.07 -0.02 -0.04 2.40 2.72 1c3mA1 GLN 23 HG3 -0.09 0.05 -0.21 -0.04 2.39 2.09 1c3mA1 GLN 23 HE21 0.16 -0.06 0.04 -0.04 6.97 7.07 1c3mA1 GLN 23 HE22 -0.41 0.50 0.09 -0.04 7.69 7.82 1c3mA1 THR 24 H -0.29 0.16 0.10 -0.55 8.28 7.70 1c3mA1 THR 24 HA -0.28 0.33 1.11 -0.75 4.39 4.80 1c3mA1 THR 24 HB -0.28 0.01 0.11 -0.04 4.32 4.12 1c3mA1 THR 24 HG23 -0.21 -0.00 -0.33 -0.04 1.22 0.64 1c3mA1 ALA 25 H -0.25 0.43 0.19 -0.55 8.40 8.22 1c3mA1 ALA 25 HA -0.62 0.20 0.56 -0.75 4.34 3.72 1c3mA1 ALA 25 HB3 0.01 0.05 -0.20 -0.04 1.41 1.22 1c3mA1 HIS 26 H -0.46 0.04 -0.29 -0.55 8.41 7.16 1c3mA1 HIS 26 HA -0.07 0.03 0.27 -0.75 4.63 4.10 1c3mA1 HIS 26 HB2 -0.03 0.10 -0.12 -0.04 3.26 3.17 1c3mA1 HIS 26 HB3 -0.04 0.02 0.17 -0.04 3.20 3.31 1c3mA1 HIS 26 HD2 -0.23 0.08 -0.24 -0.04 6.97 6.54 1c3mA1 HIS 26 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.66 1c3mA1 GLY 27 H -0.05 0.06 -0.18 -0.55 8.43 7.71 1c3mA1 GLY 27 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1c3mA1 GLY 27 HA3 0.04 0.10 0.62 -0.51 4.01 4.26 1c3mA1 GLY 28 H 0.08 0.42 -0.55 -0.55 8.43 7.84 1c3mA1 GLY 28 HA2 0.08 0.10 0.58 -0.51 4.01 4.26 1c3mA1 GLY 28 HA3 0.14 0.38 0.51 -0.51 4.01 4.53 1c3mA1 LYS 29 H 0.17 0.60 0.36 -0.55 8.42 8.99 1c3mA1 LYS 29 HA 0.09 0.14 0.92 -0.75 4.32 4.71 1c3mA1 LYS 29 HB2 0.09 0.00 -0.23 -0.04 1.87 1.69 1c3mA1 LYS 29 HB3 0.12 -0.05 -0.04 -0.04 1.79 1.78 1c3mA1 LYS 29 HG2 0.12 0.07 0.04 -0.04 1.46 1.65 1c3mA1 LYS 29 HG3 0.07 -0.00 0.06 -0.04 1.46 1.55 1c3mA1 LYS 29 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 1c3mA1 LYS 29 HD3 0.10 -0.08 -0.05 -0.04 1.68 1.61 1c3mA1 LYS 29 HE2 0.18 0.05 0.00 -0.04 2.99 3.18 1c3mA1 LYS 29 HE3 0.06 -0.05 0.14 -0.04 2.99 3.10 1c3mA1 ILE 30 H 0.14 0.19 0.18 -0.55 8.25 8.20 1c3mA1 ILE 30 HA 0.27 0.07 0.66 -0.75 4.18 4.44 1c3mA1 ILE 30 HB 0.28 -0.03 0.15 -0.04 1.89 2.25 1c3mA1 ILE 30 HG12 0.08 0.04 -0.00 -0.04 1.49 1.57 1c3mA1 ILE 30 HG13 0.20 -0.02 -0.07 -0.04 1.21 1.29 1c3mA1 ILE 30 HG23 0.41 -0.01 -0.12 -0.04 0.93 1.17 1c3mA1 ILE 30 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.70 1c3mA1 THR 31 H 0.19 0.54 0.44 -0.55 8.28 8.89 1c3mA1 THR 31 HA 0.25 0.23 0.99 -0.75 4.39 5.10 1c3mA1 THR 31 HB 0.04 -0.00 -0.00 -0.04 4.32 4.31 1c3mA1 THR 31 HG23 0.11 0.04 -0.15 -0.04 1.22 1.18 1c3mA1 SER 32 H 0.02 0.38 0.34 -0.55 8.46 8.65 1c3mA1 SER 32 HA -0.48 0.30 0.98 -0.75 4.49 4.53 1c3mA1 SER 32 HB2 -0.14 -0.11 0.03 -0.04 3.95 3.68 1c3mA1 SER 32 HB3 -0.21 0.04 -0.07 -0.04 3.93 3.65 1c3mA1 ILE 33 H -0.46 0.59 0.34 -0.55 8.25 8.17 1c3mA1 ILE 33 HA -0.31 0.27 1.01 -0.75 4.18 4.41 1c3mA1 ILE 33 HB -0.59 -0.06 0.10 -0.04 1.89 1.29 1c3mA1 ILE 33 HG12 0.08 0.08 -0.12 -0.04 1.49 1.49 1c3mA1 ILE 33 HG13 -0.19 -0.06 -0.40 -0.04 1.21 0.52 1c3mA1 ILE 33 HG23 -0.60 0.00 -0.11 -0.04 0.93 0.18 1c3mA1 ILE 33 HD13 -0.53 -0.00 -0.11 -0.04 0.88 0.20 1c3mA1 ILE 34 H -0.36 0.77 0.30 -0.55 8.25 8.41 1c3mA1 ILE 34 HA -0.24 0.22 0.99 -0.75 4.18 4.39 1c3mA1 ILE 34 HB -0.20 -0.03 0.10 -0.04 1.89 1.72 1c3mA1 ILE 34 HG12 -0.12 0.01 -0.12 -0.04 1.49 1.22 1c3mA1 ILE 34 HG13 -0.18 -0.09 -0.43 -0.04 1.21 0.46 1c3mA1 ILE 34 HG23 -0.12 0.01 -0.22 -0.04 0.93 0.55 1c3mA1 ILE 34 HD13 -0.07 0.00 -0.21 -0.04 0.88 0.56 1c3mA1 ILE 35 H -0.28 0.66 0.29 -0.55 8.25 8.37 1c3mA1 ILE 35 HA -0.20 0.29 0.99 -0.75 4.18 4.50 1c3mA1 ILE 35 HB -0.50 -0.01 0.10 -0.04 1.89 1.43 1c3mA1 ILE 35 HG12 -0.22 0.01 -0.12 -0.04 1.49 1.13 1c3mA1 ILE 35 HG13 -0.39 -0.07 -0.42 -0.04 1.21 0.29 1c3mA1 ILE 35 HG23 -0.11 -0.02 -0.24 -0.04 0.93 0.52 1c3mA1 ILE 35 HD13 -0.99 0.01 -0.14 -0.04 0.88 -0.29 1c3mA1 LYS 36 H -0.06 0.70 0.23 -0.55 8.42 8.73 1c3mA1 LYS 36 HA 0.04 0.26 0.97 -0.75 4.32 4.83 1c3mA1 LYS 36 HB2 0.07 -0.06 0.14 -0.04 1.87 1.98 1c3mA1 LYS 36 HB3 0.13 -0.08 -0.01 -0.04 1.79 1.79 1c3mA1 LYS 36 HG2 -0.01 0.09 -0.25 -0.04 1.46 1.25 1c3mA1 LYS 36 HG3 -0.05 -0.06 -0.31 -0.04 1.46 1.00 1c3mA1 LYS 36 HD2 -0.01 0.15 -0.18 -0.04 1.69 1.61 1c3mA1 LYS 36 HD3 -0.01 -0.04 -0.48 -0.04 1.68 1.11 1c3mA1 LYS 36 HE2 -0.04 0.01 -0.24 -0.04 2.99 2.68 1c3mA1 LYS 36 HE3 -0.06 -0.09 -0.23 -0.04 2.99 2.56 1c3mA1 GLY 37 H 0.07 0.27 0.08 -0.55 8.43 8.31 1c3mA1 GLY 37 HA2 -0.20 0.17 1.10 -0.51 4.01 4.56 1c3mA1 GLY 37 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 1c3mA1 GLY 38 H -0.46 0.69 0.20 -0.55 8.43 8.31 1c3mA1 GLY 38 HA2 0.10 0.17 0.62 -0.51 4.01 4.39 1c3mA1 GLY 38 HA3 0.34 -0.07 0.43 -0.51 4.01 4.20 1c3mA1 THR 39 H 0.23 0.12 0.16 -0.55 8.28 8.23 1c3mA1 THR 39 HA 0.04 0.14 0.50 -0.75 4.39 4.31 1c3mA1 THR 39 HB 0.19 0.05 0.13 -0.04 4.32 4.65 1c3mA1 THR 39 HG23 0.19 0.00 0.05 -0.04 1.22 1.42 1c3mA1 CYS 40 H -0.69 0.02 -0.17 -0.55 8.50 7.12 1c3mA1 CYS 40 HA -0.20 0.24 0.61 -0.75 4.58 4.47 1c3mA1 CYS 40 HB2 -0.26 0.23 0.11 -0.04 2.97 3.01 1c3mA1 CYS 40 HB3 -0.29 0.07 -0.15 -0.04 2.97 2.56 1c3mA1 ILE 41 H -0.21 0.71 0.20 -0.55 8.25 8.41 1c3mA1 ILE 41 HA -0.24 0.07 0.75 -0.75 4.18 4.00 1c3mA1 ILE 41 HB -0.03 0.06 0.09 -0.04 1.89 1.97 1c3mA1 ILE 41 HG12 -0.03 0.01 -0.60 -0.04 1.49 0.83 1c3mA1 ILE 41 HG13 0.03 -0.00 -0.33 -0.04 1.21 0.87 1c3mA1 ILE 41 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1c3mA1 ILE 41 HD13 -0.01 0.01 -0.33 -0.04 0.88 0.52 1c3mA1 PHE 42 H -0.28 0.56 0.33 -0.55 8.34 8.40 1c3mA1 PHE 42 HA -0.09 -0.08 0.55 -0.75 4.62 4.25 1c3mA1 PHE 42 HB2 -0.05 0.19 -0.14 -0.04 3.15 3.11 1c3mA1 PHE 42 HB3 -0.05 -0.10 -0.34 -0.04 3.06 2.54 1c3mA1 PHE 42 HD2 -0.09 0.05 -0.21 -0.04 7.28 6.99 1c3mA1 PHE 42 HE2 -0.05 0.03 -0.10 -0.04 7.38 7.22 1c3mA1 PHE 42 HZ 0.05 -0.11 0.07 -0.04 7.32 7.29 1c3mA1 SER 43 H 0.03 0.26 0.10 -0.55 8.46 8.30 1c3mA1 SER 43 HA -0.03 0.30 0.67 -0.75 4.49 4.68 1c3mA1 SER 43 HB2 0.01 0.17 -0.57 -0.04 3.95 3.52 1c3mA1 SER 43 HB3 -0.01 -0.14 -0.13 -0.04 3.93 3.61 1c3mA1 ILE 44 H -0.14 0.65 0.30 -0.55 8.25 8.52 1c3mA1 ILE 44 HA -0.25 0.27 0.91 -0.75 4.18 4.36 1c3mA1 ILE 44 HB -0.08 -0.05 -0.15 -0.04 1.89 1.57 1c3mA1 ILE 44 HG12 -0.86 -0.00 -0.11 -0.04 1.49 0.48 1c3mA1 ILE 44 HG13 -0.36 0.04 0.02 -0.04 1.21 0.86 1c3mA1 ILE 44 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.73 1c3mA1 ILE 44 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 1c3mA1 GLN 45 H -0.50 0.43 0.30 -0.55 8.47 8.16 1c3mA1 GLN 45 HA -0.35 0.17 0.68 -0.75 4.36 4.11 1c3mA1 GLN 45 HB2 -0.25 0.03 -0.24 -0.04 2.15 1.65 1c3mA1 GLN 45 HB3 -0.22 -0.04 -0.01 -0.04 2.02 1.71 1c3mA1 GLN 45 HG2 -0.07 -0.05 -0.18 -0.04 2.40 2.05 1c3mA1 GLN 45 HG3 -0.15 0.20 -0.19 -0.04 2.39 2.22 1c3mA1 GLN 45 HE21 -0.05 -0.09 -0.08 -0.04 6.97 6.71 1c3mA1 GLN 45 HE22 -0.04 0.53 -0.03 -0.04 7.69 8.10 1c3mA1 PHE 46 H 0.14 0.21 0.17 -0.55 8.34 8.31 1c3mA1 PHE 46 HA 0.01 0.32 1.27 -0.75 4.62 5.47 1c3mA1 PHE 46 HB2 0.27 -0.05 0.01 -0.04 3.15 3.34 1c3mA1 PHE 46 HB3 0.21 0.08 0.02 -0.04 3.06 3.33 1c3mA1 PHE 46 HD2 0.27 0.04 -0.04 -0.04 7.28 7.50 1c3mA1 PHE 46 HE2 -0.05 0.01 -0.15 -0.04 7.38 7.15 1c3mA1 PHE 46 HZ 0.23 0.01 -0.14 -0.04 7.32 7.38 1c3mA1 VAL 47 H 0.10 0.62 0.42 -0.55 8.24 8.83 1c3mA1 VAL 47 HA -0.20 0.35 1.13 -0.75 4.13 4.65 1c3mA1 VAL 47 HB -0.11 -0.15 0.17 -0.04 2.12 1.99 1c3mA1 VAL 47 HG13 -0.34 0.02 -0.04 -0.04 0.97 0.57 1c3mA1 VAL 47 HG23 -0.36 0.01 -0.13 -0.04 0.95 0.43 1c3mA1 TYR 48 H -0.23 0.68 0.42 -0.55 8.29 8.60 1c3mA1 TYR 48 HA 0.10 0.03 0.92 -0.75 4.56 4.85 1c3mA1 TYR 48 HB2 0.11 0.11 0.03 -0.04 3.06 3.27 1c3mA1 TYR 48 HB3 0.14 -0.03 -0.21 -0.04 2.98 2.83 1c3mA1 TYR 48 HD2 0.15 0.02 -0.37 -0.04 7.15 6.91 1c3mA1 TYR 48 HE2 -0.04 -0.03 -0.26 -0.04 6.85 6.48 1c3mA1 LYS 49 H 0.26 0.65 0.41 -0.55 8.42 9.19 1c3mA1 LYS 49 HA 0.17 0.44 1.04 -0.75 4.32 5.22 1c3mA1 LYS 49 HB2 0.13 -0.03 0.15 -0.04 1.87 2.07 1c3mA1 LYS 49 HB3 0.11 0.01 0.03 -0.04 1.79 1.90 1c3mA1 LYS 49 HG2 0.03 0.05 -0.28 -0.04 1.46 1.22 1c3mA1 LYS 49 HG3 0.06 -0.08 -0.21 -0.04 1.46 1.18 1c3mA1 LYS 49 HD2 0.06 0.00 -0.04 -0.04 1.69 1.68 1c3mA1 LYS 49 HD3 0.04 0.04 -0.05 -0.04 1.68 1.67 1c3mA1 LYS 49 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 1c3mA1 LYS 49 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1c3mA1 ASP 50 H 0.31 0.30 0.22 -0.55 8.40 8.68 1c3mA1 ASP 50 HA 0.21 0.28 0.67 -0.75 4.63 5.03 1c3mA1 ASP 50 HB2 0.15 0.01 0.20 -0.04 2.71 3.03 1c3mA1 ASP 50 HB3 0.24 0.08 0.09 -0.04 2.70 3.07 1c3mA1 LYS 51 H 0.10 0.24 0.08 -0.55 8.42 8.28 1c3mA1 LYS 51 HA 0.07 0.14 0.31 -0.75 4.32 4.09 1c3mA1 LYS 51 HB2 0.06 -0.04 0.10 -0.04 1.87 1.95 1c3mA1 LYS 51 HB3 0.05 0.02 0.04 -0.04 1.79 1.85 1c3mA1 LYS 51 HG2 0.05 0.14 0.04 -0.04 1.46 1.64 1c3mA1 LYS 51 HG3 0.05 -0.02 0.02 -0.04 1.46 1.46 1c3mA1 LYS 51 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 1c3mA1 LYS 51 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 1c3mA1 LYS 51 HE2 0.02 -0.05 0.05 -0.04 2.99 2.97 1c3mA1 LYS 51 HE3 0.03 0.03 0.07 -0.04 2.99 3.08 1c3mA1 ASP 52 H 0.10 -0.01 -0.43 -0.55 8.40 7.51 1c3mA1 ASP 52 HA 0.05 0.26 0.84 -0.75 4.63 5.02 1c3mA1 ASP 52 HB2 0.06 -0.06 0.01 -0.04 2.71 2.68 1c3mA1 ASP 52 HB3 0.04 0.04 0.15 -0.04 2.70 2.89 1c3mA1 ASN 53 H 0.08 0.51 -0.26 -0.55 8.53 8.32 1c3mA1 ASN 53 HA 0.06 0.06 0.27 -0.75 4.76 4.40 1c3mA1 ASN 53 HB2 0.02 0.20 -0.20 -0.04 2.88 2.86 1c3mA1 ASN 53 HB3 0.02 -0.05 0.19 -0.04 2.79 2.91 1c3mA1 ASN 53 HD21 0.03 0.01 -0.07 -0.04 7.03 6.97 1c3mA1 ASN 53 HD22 0.03 0.02 -0.19 -0.04 7.74 7.55 1c3mA1 ILE 54 H 0.07 -0.05 -0.25 -0.55 8.25 7.47 1c3mA1 ILE 54 HA -0.10 0.13 0.67 -0.75 4.18 4.13 1c3mA1 ILE 54 HB -0.04 -0.11 0.05 -0.04 1.89 1.74 1c3mA1 ILE 54 HG12 -0.05 0.01 0.00 -0.04 1.49 1.41 1c3mA1 ILE 54 HG13 -0.04 0.09 -0.03 -0.04 1.21 1.18 1c3mA1 ILE 54 HG23 -0.52 0.04 -0.08 -0.04 0.93 0.32 1c3mA1 ILE 54 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 1c3mA1 GLU 55 H -0.19 0.14 0.19 -0.55 8.60 8.20 1c3mA1 GLU 55 HA -0.08 0.33 0.94 -0.75 4.29 4.72 1c3mA1 GLU 55 HB2 -0.06 0.03 0.04 -0.04 2.09 2.06 1c3mA1 GLU 55 HB3 -0.08 -0.04 0.12 -0.04 1.99 1.94 1c3mA1 GLU 55 HG2 -0.11 0.00 -0.18 -0.04 2.34 2.01 1c3mA1 GLU 55 HG3 -0.09 0.02 -0.02 -0.04 2.34 2.22 1c3mA1 TYR 56 H -0.21 0.75 0.46 -0.55 8.29 8.74 1c3mA1 TYR 56 HA -0.08 0.18 1.00 -0.75 4.56 4.90 1c3mA1 TYR 56 HB2 -1.57 -0.04 -0.06 -0.04 3.06 1.34 1c3mA1 TYR 56 HB3 -0.27 0.04 -0.01 -0.04 2.98 2.71 1c3mA1 TYR 56 HD2 -0.18 0.08 -0.10 -0.04 7.15 6.91 1c3mA1 TYR 56 HE2 0.01 -0.08 -0.05 -0.04 6.85 6.69 1c3mA1 HIS 57 H 0.22 0.21 0.20 -0.55 8.41 8.50 1c3mA1 HIS 57 HA 0.06 0.25 1.15 -0.75 4.63 5.33 1c3mA1 HIS 57 HB2 0.00 -0.05 0.12 -0.04 3.26 3.29 1c3mA1 HIS 57 HB3 0.00 0.15 0.06 -0.04 3.20 3.36 1c3mA1 HIS 57 HD2 -0.04 0.02 -0.08 -0.04 6.97 6.83 1c3mA1 HIS 57 HE1 -0.06 -0.00 -0.13 -0.04 7.75 7.51 1c3mA1 SER 58 H 0.26 0.60 0.33 -0.55 8.46 9.10 1c3mA1 SER 58 HA 0.29 0.06 0.65 -0.75 4.49 4.74 1c3mA1 SER 58 HB2 0.42 -0.03 0.17 -0.04 3.95 4.47 1c3mA1 SER 58 HB3 0.51 -0.02 0.12 -0.04 3.93 4.51 1c3mA1 GLY 59 H -0.02 0.05 0.14 -0.55 8.43 8.05 1c3mA1 GLY 59 HA2 -0.13 0.13 0.63 -0.51 4.01 4.13 1c3mA1 GLY 59 HA3 -0.21 0.02 0.35 -0.51 4.01 3.67 1c3mA1 LYS 60 H -0.27 0.08 0.13 -0.55 8.42 7.80 1c3mA1 LYS 60 HA -0.45 0.16 0.67 -0.75 4.32 3.94 1c3mA1 LYS 60 HB2 -0.19 -0.09 0.07 -0.04 1.87 1.61 1c3mA1 LYS 60 HB3 -0.20 0.28 -0.09 -0.04 1.79 1.74 1c3mA1 LYS 60 HG2 -0.17 -0.01 -0.09 -0.04 1.46 1.15 1c3mA1 LYS 60 HG3 -0.15 -0.09 0.00 -0.04 1.46 1.19 1c3mA1 LYS 60 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.55 1c3mA1 LYS 60 HD3 -0.10 0.09 -0.08 -0.04 1.68 1.55 1c3mA1 LYS 60 HE2 -0.07 0.04 -0.04 -0.04 2.99 2.88 1c3mA1 LYS 60 HE3 -0.08 -0.02 -0.09 -0.04 2.99 2.75 1c3mA1 PHE 61 H -0.42 0.71 0.29 -0.55 8.34 8.36 1c3mA1 PHE 61 HA -0.30 0.07 0.75 -0.75 4.62 4.38 1c3mA1 PHE 61 HB2 -0.88 -0.04 0.10 -0.04 3.15 2.29 1c3mA1 PHE 61 HB3 -1.21 -0.04 -0.08 -0.04 3.06 1.69 1c3mA1 PHE 61 HD2 -0.51 0.02 -0.13 -0.04 7.28 6.61 1c3mA1 PHE 61 HE2 0.20 -0.05 -0.09 -0.04 7.38 7.39 1c3mA1 PHE 61 HZ 0.19 -0.04 -0.07 -0.04 7.32 7.36 1c3mA1 GLY 62 H -0.01 0.14 -0.12 -0.55 8.43 7.89 1c3mA1 GLY 62 HA2 0.04 -0.04 -0.04 -0.51 4.01 3.45 1c3mA1 GLY 62 HA3 0.02 0.17 0.59 -0.51 4.01 4.28 1c3mA1 VAL 63 H 0.02 0.23 0.30 -0.55 8.24 8.24 1c3mA1 VAL 63 HA -0.05 0.29 1.16 -0.75 4.13 4.79 1c3mA1 VAL 63 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 1c3mA1 VAL 63 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1c3mA1 VAL 63 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1c3mA1 LEU 64 H 0.02 0.47 0.27 -0.55 8.37 8.59 1c3mA1 LEU 64 HA -0.08 0.10 0.53 -0.75 4.35 4.14 1c3mA1 LEU 64 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 1c3mA1 LEU 64 HB3 -0.27 -0.20 0.16 -0.04 1.64 1.29 1c3mA1 LEU 64 HG 0.01 -0.00 0.11 -0.04 1.64 1.71 1c3mA1 LEU 64 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 1c3mA1 LEU 64 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.78 1c3mA1 GLY 65 H -0.35 -0.01 0.06 -0.55 8.43 7.57 1c3mA1 GLY 65 HA2 -0.37 -0.13 0.33 -0.51 4.01 3.33 1c3mA1 GLY 65 HA3 -0.01 0.18 0.48 -0.51 4.01 4.14 1c3mA1 ASP 66 H -0.06 -0.01 0.09 -0.55 8.40 7.87 1c3mA1 ASP 66 HA -0.04 0.24 0.81 -0.75 4.63 4.88 1c3mA1 ASP 66 HB2 -0.02 0.04 0.03 -0.04 2.71 2.71 1c3mA1 ASP 66 HB3 -0.05 0.03 0.02 -0.04 2.70 2.65 1c3mA1 LYS 67 H 0.01 -0.02 0.15 -0.55 8.42 8.01 1c3mA1 LYS 67 HA 0.00 0.10 0.50 -0.75 4.32 4.17 1c3mA1 LYS 67 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 1c3mA1 LYS 67 HB3 0.04 -0.08 0.17 -0.04 1.79 1.88 1c3mA1 LYS 67 HG2 0.03 0.12 -0.18 -0.04 1.46 1.39 1c3mA1 LYS 67 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1c3mA1 LYS 67 HD2 0.08 -0.02 -0.08 -0.04 1.69 1.63 1c3mA1 LYS 67 HD3 0.06 0.02 -0.04 -0.04 1.68 1.68 1c3mA1 LYS 67 HE2 0.05 0.01 0.03 -0.04 2.99 3.04 1c3mA1 LYS 67 HE3 0.06 -0.10 0.07 -0.04 2.99 2.98 1c3mA1 ALA 68 H 0.00 0.16 0.20 -0.55 8.40 8.22 1c3mA1 ALA 68 HA -0.00 0.23 0.95 -0.75 4.34 4.77 1c3mA1 ALA 68 HB3 -0.05 0.02 -0.15 -0.04 1.41 1.19 1c3mA1 GLU 69 H -0.06 0.71 0.38 -0.55 8.60 9.08 1c3mA1 GLU 69 HA 0.01 0.14 0.90 -0.75 4.29 4.58 1c3mA1 GLU 69 HB2 0.05 -0.01 0.16 -0.04 2.09 2.25 1c3mA1 GLU 69 HB3 0.17 0.01 0.04 -0.04 1.99 2.17 1c3mA1 GLU 69 HG2 0.15 0.02 0.06 -0.04 2.34 2.52 1c3mA1 GLU 69 HG3 0.09 0.04 -0.22 -0.04 2.34 2.20 1c3mA1 THR 70 H -0.04 0.25 0.18 -0.55 8.28 8.12 1c3mA1 THR 70 HA -0.22 0.34 1.19 -0.75 4.39 4.94 1c3mA1 THR 70 HB -0.08 -0.03 0.06 -0.04 4.32 4.23 1c3mA1 THR 70 HG23 -0.15 -0.01 -0.25 -0.04 1.22 0.76 1c3mA1 ILE 71 H -0.36 0.61 0.33 -0.55 8.25 8.28 1c3mA1 ILE 71 HA -0.20 0.16 0.88 -0.75 4.18 4.27 1c3mA1 ILE 71 HB -0.79 0.02 0.00 -0.04 1.89 1.08 1c3mA1 ILE 71 HG12 -0.54 0.09 0.16 -0.04 1.49 1.16 1c3mA1 ILE 71 HG13 -0.90 -0.04 -0.01 -0.04 1.21 0.21 1c3mA1 ILE 71 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 1c3mA1 ILE 71 HD13 -0.46 -0.00 -0.09 -0.04 0.88 0.29 1c3mA1 THR 72 H -0.23 0.25 0.10 -0.55 8.28 7.85 1c3mA1 THR 72 HA -0.45 0.28 1.07 -0.75 4.39 4.53 1c3mA1 THR 72 HB -0.10 -0.04 0.08 -0.04 4.32 4.22 1c3mA1 THR 72 HG23 -0.08 0.03 -0.10 -0.04 1.22 1.03 1c3mA1 PHE 73 H -0.41 0.65 0.23 -0.55 8.34 8.26 1c3mA1 PHE 73 HA 0.02 0.01 0.59 -0.75 4.62 4.49 1c3mA1 PHE 73 HB2 0.02 0.13 0.09 -0.04 3.15 3.35 1c3mA1 PHE 73 HB3 0.04 -0.06 0.05 -0.04 3.06 3.06 1c3mA1 PHE 73 HD2 -0.03 0.12 -0.12 -0.04 7.28 7.21 1c3mA1 PHE 73 HE2 -0.32 -0.02 -0.23 -0.04 7.38 6.77 1c3mA1 PHE 73 HZ -0.34 -0.03 -0.16 -0.04 7.32 6.75 1c3mA1 ALA 74 H 0.23 0.02 0.16 -0.55 8.40 8.27 1c3mA1 ALA 74 HA 0.09 0.11 0.50 -0.75 4.34 4.29 1c3mA1 ALA 74 HB3 0.10 -0.00 0.07 -0.04 1.41 1.54 1c3mA1 GLU 75 H 0.07 0.12 0.14 -0.55 8.60 8.39 1c3mA1 GLU 75 HA 0.08 0.21 0.39 -0.75 4.29 4.21 1c3mA1 GLU 75 HB2 0.05 -0.05 0.12 -0.04 2.09 2.17 1c3mA1 GLU 75 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 1c3mA1 GLU 75 HG2 0.05 0.03 0.04 -0.04 2.34 2.42 1c3mA1 GLU 75 HG3 0.06 0.04 0.02 -0.04 2.34 2.42 1c3mA1 ASP 76 H 0.06 0.01 -0.29 -0.55 8.40 7.64 1c3mA1 ASP 76 HA 0.04 0.24 0.74 -0.75 4.63 4.90 1c3mA1 ASP 76 HB2 0.03 0.03 0.15 -0.04 2.71 2.89 1c3mA1 ASP 76 HB3 0.04 0.01 0.00 -0.04 2.70 2.70 1c3mA1 GLU 77 H 0.07 0.47 -0.45 -0.55 8.60 8.14 1c3mA1 GLU 77 HA 0.03 0.09 0.90 -0.75 4.29 4.56 1c3mA1 GLU 77 HB2 0.10 -0.05 -0.05 -0.04 2.09 2.05 1c3mA1 GLU 77 HB3 0.14 0.24 0.10 -0.04 1.99 2.43 1c3mA1 GLU 77 HG2 -0.13 0.07 -0.22 -0.04 2.34 2.01 1c3mA1 GLU 77 HG3 0.03 -0.13 0.03 -0.04 2.34 2.22 1c3mA1 ASP 78 H -0.02 0.09 0.21 -0.55 8.40 8.13 1c3mA1 ASP 78 HA -0.13 0.23 0.89 -0.75 4.63 4.87 1c3mA1 ASP 78 HB2 0.01 -0.04 -0.00 -0.04 2.71 2.63 1c3mA1 ASP 78 HB3 0.03 0.15 -0.04 -0.04 2.70 2.80 1c3mA1 ILE 79 H -0.10 0.16 0.19 -0.55 8.25 7.95 1c3mA1 ILE 79 HA -0.05 0.15 0.65 -0.75 4.18 4.18 1c3mA1 ILE 79 HB 0.07 -0.03 0.17 -0.04 1.89 2.06 1c3mA1 ILE 79 HG12 -0.16 0.00 -0.03 -0.04 1.49 1.26 1c3mA1 ILE 79 HG13 -0.43 -0.05 0.05 -0.04 1.21 0.74 1c3mA1 ILE 79 HG23 -0.08 0.01 -0.02 -0.04 0.93 0.79 1c3mA1 ILE 79 HD13 0.26 0.01 -0.02 -0.04 0.88 1.08 1c3mA1 THR 80 H 0.10 0.68 0.48 -0.55 8.28 8.99 1c3mA1 THR 80 HA 0.23 0.22 0.93 -0.75 4.39 5.02 1c3mA1 THR 80 HB 0.09 0.05 0.09 -0.04 4.32 4.51 1c3mA1 THR 80 HG23 0.06 0.04 -0.17 -0.04 1.22 1.11 1c3mA1 ALA 81 H 0.11 0.28 0.33 -0.55 8.40 8.57 1c3mA1 ALA 81 HA 0.28 0.35 0.68 -0.75 4.34 4.90 1c3mA1 ALA 81 HB3 0.07 0.00 -0.11 -0.04 1.41 1.33 1c3mA1 ILE 82 H 0.09 0.50 0.25 -0.55 8.25 8.53 1c3mA1 ILE 82 HA -0.20 0.29 1.02 -0.75 4.18 4.53 1c3mA1 ILE 82 HB -0.21 0.04 0.10 -0.04 1.89 1.78 1c3mA1 ILE 82 HG12 0.23 0.05 0.06 -0.04 1.49 1.79 1c3mA1 ILE 82 HG13 0.14 -0.05 -0.21 -0.04 1.21 1.04 1c3mA1 ILE 82 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.64 1c3mA1 ILE 82 HD13 0.41 -0.00 -0.16 -0.04 0.88 1.09 1c3mA1 SER 83 H -0.33 0.57 0.41 -0.55 8.46 8.57 1c3mA1 SER 83 HA -0.60 0.11 0.60 -0.75 4.49 3.85 1c3mA1 SER 83 HB2 -0.38 0.14 0.27 -0.04 3.95 3.93 1c3mA1 SER 83 HB3 -0.23 -0.04 -0.04 -0.04 3.93 3.58 1c3mA1 GLY 84 H -1.15 0.58 0.38 -0.55 8.43 7.68 1c3mA1 GLY 84 HA2 -0.38 -0.04 0.21 -0.51 4.01 3.30 1c3mA1 GLY 84 HA3 -0.55 0.20 0.62 -0.51 4.01 3.77 1c3mA1 THR 85 H -0.05 0.46 0.38 -0.55 8.28 8.52 1c3mA1 THR 85 HA -0.08 0.47 1.02 -0.75 4.39 5.04 1c3mA1 THR 85 HB -0.12 0.03 -0.11 -0.04 4.32 4.07 1c3mA1 THR 85 HG23 -0.15 0.01 -0.33 -0.04 1.22 0.71 1c3mA1 PHE 86 H -0.36 0.61 0.37 -0.55 8.34 8.41 1c3mA1 PHE 86 HA 0.10 0.08 0.96 -0.75 4.62 5.00 1c3mA1 PHE 86 HB2 0.11 0.04 0.02 -0.04 3.15 3.28 1c3mA1 PHE 86 HB3 0.19 0.02 -0.10 -0.04 3.06 3.13 1c3mA1 PHE 86 HD2 0.28 -0.02 -0.27 -0.04 7.28 7.23 1c3mA1 PHE 86 HE2 0.22 0.05 -0.14 -0.04 7.38 7.47 1c3mA1 PHE 86 HZ 0.18 0.04 -0.02 -0.04 7.32 7.48 1c3mA1 GLY 87 H 0.22 0.62 0.38 -0.55 8.43 9.10 1c3mA1 GLY 87 HA2 0.09 0.05 0.46 -0.51 4.01 4.09 1c3mA1 GLY 87 HA3 0.04 0.00 0.49 -0.51 4.01 4.03 1c3mA1 ALA 88 H 0.05 0.09 0.18 -0.55 8.40 8.17 1c3mA1 ALA 88 HA 0.11 0.22 0.47 -0.75 4.34 4.40 1c3mA1 ALA 88 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1c3mA1 TYR 89 H 0.21 0.67 0.14 -0.55 8.29 8.76 1c3mA1 TYR 89 HA 0.16 0.10 0.65 -0.75 4.56 4.72 1c3mA1 TYR 89 HB2 0.12 0.09 -0.08 -0.04 3.06 3.15 1c3mA1 TYR 89 HB3 0.15 -0.03 0.09 -0.04 2.98 3.15 1c3mA1 TYR 89 HD2 0.17 0.03 -0.06 -0.04 7.15 7.25 1c3mA1 TYR 89 HE2 0.18 -0.03 -0.07 -0.04 6.85 6.88 1c3mA1 TYR 90 H -0.12 0.17 0.03 -0.55 8.29 7.82 1c3mA1 TYR 90 HA -0.00 0.06 0.32 -0.75 4.56 4.19 1c3mA1 TYR 90 HB2 -0.20 0.24 0.07 -0.04 3.06 3.13 1c3mA1 TYR 90 HB3 0.02 -0.07 0.26 -0.04 2.98 3.14 1c3mA1 TYR 90 HD2 -0.64 -0.06 -0.12 -0.04 7.15 6.29 1c3mA1 TYR 90 HE2 -0.15 0.01 -0.01 -0.04 6.85 6.66 1c3mA1 HIS 91 H 0.34 0.13 0.15 -0.55 8.41 8.48 1c3mA1 HIS 91 HA 0.06 0.33 1.10 -0.75 4.63 5.36 1c3mA1 HIS 91 HB2 0.06 -0.02 0.12 -0.04 3.26 3.39 1c3mA1 HIS 91 HB3 0.04 0.02 0.19 -0.04 3.20 3.42 1c3mA1 HIS 91 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 1c3mA1 HIS 91 HE1 -0.08 0.00 -0.06 -0.04 7.75 7.56 1c3mA1 MET 92 H 0.17 0.43 -0.32 -0.55 8.47 8.20 1c3mA1 MET 92 HA 0.12 0.15 0.78 -0.75 4.52 4.81 1c3mA1 MET 92 HB2 0.15 0.03 -0.02 -0.04 2.15 2.26 1c3mA1 MET 92 HB3 0.13 0.03 0.02 -0.04 2.03 2.16 1c3mA1 MET 92 HG2 0.19 -0.15 0.01 -0.04 2.63 2.64 1c3mA1 MET 92 HG3 0.27 0.11 -0.00 -0.04 2.56 2.89 1c3mA1 MET 92 HE3 0.10 0.00 -0.03 -0.04 2.10 2.13 1c3mA1 THR 93 H 0.11 0.11 0.15 -0.55 8.28 8.10 1c3mA1 THR 93 HA 0.16 0.28 0.65 -0.75 4.39 4.73 1c3mA1 THR 93 HB 0.10 -0.11 0.12 -0.04 4.32 4.39 1c3mA1 THR 93 HG23 0.26 0.00 -0.24 -0.04 1.22 1.20 1c3mA1 VAL 94 H 0.18 0.58 0.33 -0.55 8.24 8.78 1c3mA1 VAL 94 HA 0.10 0.29 1.03 -0.75 4.13 4.80 1c3mA1 VAL 94 HB 0.05 0.17 0.01 -0.04 2.12 2.31 1c3mA1 VAL 94 HG13 0.17 -0.05 -0.38 -0.04 0.97 0.67 1c3mA1 VAL 94 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 1c3mA1 VAL 95 H 0.09 0.63 0.27 -0.55 8.24 8.68 1c3mA1 VAL 95 HA 0.25 0.09 0.76 -0.75 4.13 4.47 1c3mA1 VAL 95 HB 0.09 0.01 0.12 -0.04 2.12 2.31 1c3mA1 VAL 95 HG13 0.20 -0.01 -0.11 -0.04 0.97 1.01 1c3mA1 VAL 95 HG23 0.12 0.02 -0.19 -0.04 0.95 0.87 1c3mA1 THR 96 H 0.14 0.51 0.38 -0.55 8.28 8.76 1c3mA1 THR 96 HA -0.06 -0.00 1.07 -0.75 4.39 4.65 1c3mA1 THR 96 HB -0.01 0.26 0.14 -0.04 4.32 4.67 1c3mA1 THR 96 HG23 0.06 -0.00 -0.09 -0.04 1.22 1.14 1c3mA1 SER 97 H 0.04 0.32 0.28 -0.55 8.46 8.56 1c3mA1 SER 97 HA 0.01 0.35 0.67 -0.75 4.49 4.77 1c3mA1 SER 97 HB2 -0.04 0.06 -0.17 -0.04 3.95 3.76 1c3mA1 SER 97 HB3 -0.03 0.00 -0.82 -0.04 3.93 3.03 1c3mA1 LEU 98 H 0.08 0.39 0.28 -0.55 8.37 8.58 1c3mA1 LEU 98 HA -0.14 0.27 1.03 -0.75 4.35 4.76 1c3mA1 LEU 98 HB2 0.13 -0.07 -0.01 -0.04 1.64 1.65 1c3mA1 LEU 98 HB3 -0.27 0.04 -0.06 -0.04 1.64 1.30 1c3mA1 LEU 98 HG 0.08 -0.05 -0.41 -0.04 1.64 1.21 1c3mA1 LEU 98 HD13 0.12 -0.00 -0.14 -0.04 0.93 0.86 1c3mA1 LEU 98 HD23 0.06 0.03 -0.00 -0.04 0.89 0.93 1c3mA1 THR 99 H -0.34 0.69 0.38 -0.55 8.28 8.47 1c3mA1 THR 99 HA 0.08 0.23 0.96 -0.75 4.39 4.91 1c3mA1 THR 99 HB -0.17 -0.08 -0.05 -0.04 4.32 3.98 1c3mA1 THR 99 HG23 -0.02 0.04 -0.24 -0.04 1.22 0.96 1c3mA1 PHE 100 H 0.43 0.54 0.29 -0.55 8.34 9.04 1c3mA1 PHE 100 HA 0.06 0.27 1.26 -0.75 4.62 5.47 1c3mA1 PHE 100 HB2 0.28 -0.06 0.08 -0.04 3.15 3.40 1c3mA1 PHE 100 HB3 0.14 0.03 0.04 -0.04 3.06 3.23 1c3mA1 PHE 100 HD2 0.12 0.02 -0.08 -0.04 7.28 7.30 1c3mA1 PHE 100 HE2 -0.32 0.00 -0.13 -0.04 7.38 6.89 1c3mA1 PHE 100 HZ -0.17 0.00 -0.12 -0.04 7.32 6.99 1c3mA1 GLN 101 H 0.15 0.68 0.39 -0.55 8.47 9.15 1c3mA1 GLN 101 HA 0.17 0.25 1.17 -0.75 4.36 5.19 1c3mA1 GLN 101 HB2 0.05 -0.02 -0.12 -0.04 2.15 2.01 1c3mA1 GLN 101 HB3 0.07 -0.08 0.08 -0.04 2.02 2.04 1c3mA1 GLN 101 HG2 0.06 0.19 -0.07 -0.04 2.40 2.54 1c3mA1 GLN 101 HG3 0.04 -0.02 -0.06 -0.04 2.39 2.31 1c3mA1 GLN 101 HE21 0.03 -0.01 -0.11 -0.04 6.97 6.83 1c3mA1 GLN 101 HE22 0.04 0.08 -0.16 -0.04 7.69 7.61 1c3mA1 THR 102 H 0.13 0.67 0.35 -0.55 8.28 8.88 1c3mA1 THR 102 HA 0.04 0.25 1.15 -0.75 4.39 5.07 1c3mA1 THR 102 HB -0.03 -0.02 0.11 -0.04 4.32 4.35 1c3mA1 THR 102 HG23 -0.12 0.00 -0.34 -0.04 1.22 0.73 1c3mA1 ASN 103 H 0.02 0.27 0.28 -0.55 8.53 8.57 1c3mA1 ASN 103 HA 0.03 0.14 0.50 -0.75 4.76 4.67 1c3mA1 ASN 103 HB2 0.03 0.04 0.17 -0.04 2.88 3.07 1c3mA1 ASN 103 HB3 0.03 0.06 0.15 -0.04 2.79 2.98 1c3mA1 ASN 103 HD21 0.03 0.50 0.24 -0.04 7.03 7.76 1c3mA1 ASN 103 HD22 0.03 -0.02 0.07 -0.04 7.74 7.78 1c3mA1 LYS 104 H 0.07 -0.13 -0.35 -0.55 8.42 7.46 1c3mA1 LYS 104 HA 0.03 0.25 0.91 -0.75 4.32 4.76 1c3mA1 LYS 104 HB2 0.12 -0.05 0.00 -0.04 1.87 1.90 1c3mA1 LYS 104 HB3 0.06 0.03 -0.00 -0.04 1.79 1.84 1c3mA1 LYS 104 HG2 0.07 -0.10 -0.06 -0.04 1.46 1.33 1c3mA1 LYS 104 HG3 0.09 -0.05 -0.05 -0.04 1.46 1.42 1c3mA1 LYS 104 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 1c3mA1 LYS 104 HD3 0.04 0.12 -0.21 -0.04 1.68 1.59 1c3mA1 LYS 104 HE2 0.04 0.02 -0.04 -0.04 2.99 2.96 1c3mA1 LYS 104 HE3 0.05 0.17 -0.11 -0.04 2.99 3.05 1c3mA1 LYS 105 H 0.06 0.02 0.05 -0.55 8.42 7.99 1c3mA1 LYS 105 HA -0.04 0.13 0.30 -0.75 4.32 3.95 1c3mA1 LYS 105 HB2 -0.17 -0.03 0.21 -0.04 1.87 1.83 1c3mA1 LYS 105 HB3 -0.08 0.26 -0.04 -0.04 1.79 1.89 1c3mA1 LYS 105 HG2 -0.15 -0.05 -0.22 -0.04 1.46 1.00 1c3mA1 LYS 105 HG3 -0.68 -0.08 -0.32 -0.04 1.46 0.35 1c3mA1 LYS 105 HD2 -0.66 0.25 -0.12 -0.04 1.69 1.12 1c3mA1 LYS 105 HD3 -0.23 0.01 0.01 -0.04 1.68 1.42 1c3mA1 LYS 105 HE2 -0.36 -0.06 -0.08 -0.04 2.99 2.45 1c3mA1 LYS 105 HE3 -0.17 0.01 -0.01 -0.04 2.99 2.78 1c3mA1 VAL 106 H -0.14 0.20 0.18 -0.55 8.24 7.93 1c3mA1 VAL 106 HA 0.05 0.20 1.03 -0.75 4.13 4.66 1c3mA1 VAL 106 HB -0.06 0.00 0.08 -0.04 2.12 2.10 1c3mA1 VAL 106 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.73 1c3mA1 VAL 106 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1c3mA1 TYR 107 H 0.33 0.81 0.38 -0.55 8.29 9.26 1c3mA1 TYR 107 HA 0.08 0.17 0.92 -0.75 4.56 4.97 1c3mA1 TYR 107 HB2 0.45 -0.07 0.11 -0.04 3.06 3.51 1c3mA1 TYR 107 HB3 0.47 -0.01 -0.00 -0.04 2.98 3.40 1c3mA1 TYR 107 HD2 0.23 0.07 -0.09 -0.04 7.15 7.31 1c3mA1 TYR 107 HE2 0.17 -0.02 -0.11 -0.04 6.85 6.84 1c3mA1 GLY 108 H -0.23 0.15 0.11 -0.55 8.43 7.92 1c3mA1 GLY 108 HA2 -1.23 0.12 0.03 -0.51 4.01 2.42 1c3mA1 GLY 108 HA3 -0.39 0.13 0.80 -0.51 4.01 4.04 1c3mA1 PRO 109 HA -0.15 0.22 0.41 -0.51 4.44 4.41 1c3mA1 PRO 109 HB2 -0.09 0.06 -0.16 -0.04 2.28 2.05 1c3mA1 PRO 109 HB3 -0.11 -0.01 -0.05 -0.04 2.02 1.81 1c3mA1 PRO 109 HG2 -0.12 0.04 -0.01 -0.04 2.03 1.90 1c3mA1 PRO 109 HG3 -0.10 0.02 0.00 -0.04 2.03 1.91 1c3mA1 PRO 109 HD2 -0.14 0.11 0.09 -0.04 3.68 3.69 1c3mA1 PRO 109 HD3 -0.11 0.07 0.25 -0.04 3.65 3.82 1c3mA1 PHE 110 H 0.09 0.46 0.33 -0.55 8.34 8.66 1c3mA1 PHE 110 HA 0.01 0.16 0.81 -0.75 4.62 4.84 1c3mA1 PHE 110 HB2 0.04 -0.04 0.08 -0.04 3.15 3.18 1c3mA1 PHE 110 HB3 0.01 -0.03 0.00 -0.04 3.06 3.00 1c3mA1 PHE 110 HD2 0.10 0.09 -0.03 -0.04 7.28 7.39 1c3mA1 PHE 110 HE2 0.19 0.00 -0.21 -0.04 7.38 7.32 1c3mA1 PHE 110 HZ 0.15 -0.01 -0.12 -0.04 7.32 7.30 1c3mA1 GLY 111 H 0.09 0.10 0.05 -0.55 8.43 8.13 1c3mA1 GLY 111 HA2 -0.04 0.01 0.23 -0.51 4.01 3.70 1c3mA1 GLY 111 HA3 -0.03 0.18 0.52 -0.51 4.01 4.17 1c3mA1 THR 112 H -0.05 0.53 0.06 -0.55 8.28 8.26 1c3mA1 THR 112 HA -0.02 0.18 0.99 -0.75 4.39 4.78 1c3mA1 THR 112 HB -0.01 0.13 0.06 -0.04 4.32 4.46 1c3mA1 THR 112 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.95 1c3mA1 VAL 113 H -0.04 0.17 -0.00 -0.55 8.24 7.82 1c3mA1 VAL 113 HA -0.06 -0.05 0.33 -0.75 4.13 3.60 1c3mA1 VAL 113 HB -0.05 -0.01 0.13 -0.04 2.12 2.15 1c3mA1 VAL 113 HG13 -0.08 0.02 -0.13 -0.04 0.97 0.74 1c3mA1 VAL 113 HG23 -0.07 0.00 -0.08 -0.04 0.95 0.75 1c3mA1 ALA 114 H -0.05 0.06 0.14 -0.55 8.40 8.01 1c3mA1 ALA 114 HA -0.03 0.11 0.46 -0.75 4.34 4.12 1c3mA1 ALA 114 HB3 -0.03 -0.04 -0.02 -0.04 1.41 1.27 1c3mA1 SER 115 H -0.08 0.06 0.17 -0.55 8.46 8.07 1c3mA1 SER 115 HA -0.08 0.21 0.48 -0.75 4.49 4.35 1c3mA1 SER 115 HB2 -0.05 -0.01 0.12 -0.04 3.95 3.96 1c3mA1 SER 115 HB3 -0.08 -0.03 0.16 -0.04 3.93 3.94 1c3mA1 SER 116 H -0.30 0.22 0.19 -0.55 8.46 8.02 1c3mA1 SER 116 HA -0.23 0.15 0.94 -0.75 4.49 4.60 1c3mA1 SER 116 HB2 -1.29 0.08 0.25 -0.04 3.95 2.95 1c3mA1 SER 116 HB3 -0.98 0.08 0.04 -0.04 3.93 3.02 1c3mA1 SER 117 H -0.13 0.15 0.26 -0.55 8.46 8.19 1c3mA1 SER 117 HA -0.19 0.32 0.98 -0.75 4.49 4.86 1c3mA1 SER 117 HB2 -0.09 -0.05 0.05 -0.04 3.95 3.82 1c3mA1 SER 117 HB3 -0.17 0.01 0.07 -0.04 3.93 3.80 1c3mA1 PHE 118 H -0.45 0.58 0.39 -0.55 8.34 8.30 1c3mA1 PHE 118 HA -0.27 0.10 0.59 -0.75 4.62 4.29 1c3mA1 PHE 118 HB2 -1.83 0.02 0.05 -0.04 3.15 1.36 1c3mA1 PHE 118 HB3 -0.11 0.05 -0.16 -0.04 3.06 2.79 1c3mA1 PHE 118 HD2 -0.38 0.03 -0.39 -0.04 7.28 6.50 1c3mA1 PHE 118 HE2 -0.05 0.04 -0.29 -0.04 7.38 7.04 1c3mA1 PHE 118 HZ -0.03 0.03 -0.19 -0.04 7.32 7.09 1c3mA1 SER 119 H -0.25 0.30 0.17 -0.55 8.46 8.13 1c3mA1 SER 119 HA -0.28 0.13 0.88 -0.75 4.49 4.47 1c3mA1 SER 119 HB2 -0.15 -0.01 -0.15 -0.04 3.95 3.60 1c3mA1 SER 119 HB3 -0.08 0.01 0.07 -0.04 3.93 3.89 1c3mA1 LEU 120 H -0.06 0.71 0.24 -0.55 8.37 8.72 1c3mA1 LEU 120 HA 0.07 0.25 0.92 -0.75 4.35 4.83 1c3mA1 LEU 120 HB2 -0.07 -0.05 -0.12 -0.04 1.64 1.36 1c3mA1 LEU 120 HB3 0.30 -0.10 0.23 -0.04 1.64 2.03 1c3mA1 LEU 120 HG 0.51 -0.02 -0.02 -0.04 1.64 2.07 1c3mA1 LEU 120 HD13 0.45 -0.03 -0.04 -0.04 0.93 1.26 1c3mA1 LEU 120 HD23 0.17 0.02 -0.11 -0.04 0.89 0.93 1c3mA1 PRO 121 HA 0.15 0.17 0.88 -0.51 4.44 5.13 1c3mA1 PRO 121 HB2 0.05 0.07 -0.06 -0.04 2.28 2.30 1c3mA1 PRO 121 HB3 0.04 -0.03 0.02 -0.04 2.02 2.01 1c3mA1 PRO 121 HG2 0.04 0.02 -0.02 -0.04 2.03 2.04 1c3mA1 PRO 121 HG3 0.02 0.02 -0.03 -0.04 2.03 2.00 1c3mA1 PRO 121 HD2 0.05 0.15 0.07 -0.04 3.68 3.91 1c3mA1 PRO 121 HD3 0.01 0.02 -0.19 -0.04 3.65 3.45 1c3mA1 LEU 122 H 0.12 0.66 0.28 -0.55 8.37 8.89 1c3mA1 LEU 122 HA 0.01 0.12 0.92 -0.75 4.35 4.65 1c3mA1 LEU 122 HB2 0.05 0.06 0.02 -0.04 1.64 1.73 1c3mA1 LEU 122 HB3 -0.05 0.06 -0.26 -0.04 1.64 1.35 1c3mA1 LEU 122 HG -0.08 0.01 -0.30 -0.04 1.64 1.23 1c3mA1 LEU 122 HD13 -0.54 -0.01 -0.39 -0.04 0.93 -0.05 1c3mA1 LEU 122 HD23 -0.16 0.04 -0.17 -0.04 0.89 0.55 1c3mA1 THR 123 H 0.01 0.15 0.11 -0.55 8.28 7.99 1c3mA1 THR 123 HA 0.02 0.14 0.70 -0.75 4.39 4.49 1c3mA1 THR 123 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1c3mA1 THR 123 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 1c3mA1 LYS 124 H -0.01 0.18 -0.00 -0.55 8.42 8.03 1c3mA1 LYS 124 HA -0.01 0.15 0.68 -0.75 4.32 4.39 1c3mA1 LYS 124 HB2 -0.01 -0.01 -0.25 -0.04 1.87 1.57 1c3mA1 LYS 124 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1c3mA1 LYS 124 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.32 1c3mA1 LYS 124 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 1c3mA1 LYS 124 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 1c3mA1 LYS 124 HD3 -0.00 0.13 0.08 -0.04 1.68 1.85 1c3mA1 LYS 124 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1c3mA1 LYS 124 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1c3mA1 GLY 125 H -0.02 0.15 0.13 -0.55 8.43 8.15 1c3mA1 GLY 125 HA2 -0.05 0.16 0.47 -0.51 4.01 4.08 1c3mA1 GLY 125 HA3 -0.09 0.13 0.91 -0.51 4.01 4.45 1c3mA1 LYS 126 H -0.12 0.60 0.42 -0.55 8.42 8.76 1c3mA1 LYS 126 HA -0.03 0.24 0.85 -0.75 4.32 4.64 1c3mA1 LYS 126 HB2 -0.04 -0.09 -0.12 -0.04 1.87 1.58 1c3mA1 LYS 126 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1c3mA1 LYS 126 HG2 0.01 0.10 -0.13 -0.04 1.46 1.40 1c3mA1 LYS 126 HG3 -0.02 -0.04 -0.40 -0.04 1.46 0.95 1c3mA1 LYS 126 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 1c3mA1 LYS 126 HD3 0.00 0.00 -0.07 -0.04 1.68 1.58 1c3mA1 LYS 126 HE2 -0.02 -0.08 -0.11 -0.04 2.99 2.74 1c3mA1 LYS 126 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.74 1c3mA1 PHE 127 H 0.20 0.24 0.16 -0.55 8.34 8.38 1c3mA1 PHE 127 HA -0.15 0.18 0.84 -0.75 4.62 4.74 1c3mA1 PHE 127 HB2 -0.06 -0.03 0.22 -0.04 3.15 3.24 1c3mA1 PHE 127 HB3 -0.45 0.04 0.11 -0.04 3.06 2.71 1c3mA1 PHE 127 HD2 -0.13 0.11 -0.04 -0.04 7.28 7.18 1c3mA1 PHE 127 HE2 0.15 -0.01 -0.32 -0.04 7.38 7.16 1c3mA1 PHE 127 HZ 0.13 0.23 -0.09 -0.04 7.32 7.55 1c3mA1 ALA 128 H -0.15 0.62 0.41 -0.55 8.40 8.74 1c3mA1 ALA 128 HA -0.08 0.09 0.64 -0.75 4.34 4.23 1c3mA1 ALA 128 HB3 -0.13 -0.02 0.03 -0.04 1.41 1.24 1c3mA1 GLY 129 H -0.27 0.33 0.12 -0.55 8.43 8.06 1c3mA1 GLY 129 HA2 -0.37 0.03 0.34 -0.51 4.01 3.50 1c3mA1 GLY 129 HA3 -0.27 0.16 0.66 -0.51 4.01 4.06 1c3mA1 PHE 130 H -0.10 0.65 0.38 -0.55 8.34 8.71 1c3mA1 PHE 130 HA 0.11 0.14 0.97 -0.75 4.62 5.08 1c3mA1 PHE 130 HB2 0.14 -0.05 0.00 -0.04 3.15 3.20 1c3mA1 PHE 130 HB3 0.20 0.10 0.18 -0.04 3.06 3.49 1c3mA1 PHE 130 HD2 -0.14 0.11 -0.05 -0.04 7.28 7.15 1c3mA1 PHE 130 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.23 1c3mA1 PHE 130 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 1c3mA1 PHE 131 H -0.22 0.55 0.29 -0.55 8.34 8.41 1c3mA1 PHE 131 HA -1.42 0.13 0.64 -0.75 4.62 3.22 1c3mA1 PHE 131 HB2 -0.54 0.18 0.23 -0.04 3.15 2.99 1c3mA1 PHE 131 HB3 -0.36 -0.06 -0.23 -0.04 3.06 2.37 1c3mA1 PHE 131 HD2 -0.28 -0.03 -0.35 -0.04 7.28 6.58 1c3mA1 PHE 131 HE2 -0.19 0.10 -0.31 -0.04 7.38 6.93 1c3mA1 PHE 131 HZ -0.27 0.16 -0.89 -0.04 7.32 6.28 1c3mA1 GLY 132 H -1.19 0.60 0.33 -0.55 8.43 7.62 1c3mA1 GLY 132 HA2 -0.70 -0.00 0.15 -0.51 4.01 2.94 1c3mA1 GLY 132 HA3 -0.63 0.29 0.51 -0.51 4.01 3.67 1c3mA1 ASN 133 H -0.01 0.33 0.17 -0.55 8.53 8.47 1c3mA1 ASN 133 HA 0.15 0.35 0.75 -0.75 4.76 5.26 1c3mA1 ASN 133 HB2 0.01 -0.09 -0.09 -0.04 2.88 2.67 1c3mA1 ASN 133 HB3 0.09 0.17 -0.20 -0.04 2.79 2.81 1c3mA1 ASN 133 HD21 0.01 -0.09 -0.19 -0.04 7.03 6.71 1c3mA1 ASN 133 HD22 0.04 0.47 -0.42 -0.04 7.74 7.78 1c3mA1 SER 134 H 0.33 0.65 0.32 -0.55 8.46 9.21 1c3mA1 SER 134 HA 0.20 -0.06 0.68 -0.75 4.49 4.56 1c3mA1 SER 134 HB2 0.11 0.08 -0.13 -0.04 3.95 3.97 1c3mA1 SER 134 HB3 0.26 0.07 -0.29 -0.04 3.93 3.93 1c3mA1 GLY 135 H 0.11 0.52 0.07 -0.55 8.43 8.58 1c3mA1 GLY 135 HA2 0.09 0.19 0.67 -0.51 4.01 4.45 1c3mA1 GLY 135 HA3 0.09 -0.08 0.47 -0.51 4.01 3.98 1c3mA1 ASP 136 H 0.08 0.12 0.21 -0.55 8.40 8.26 1c3mA1 ASP 136 HA 0.04 0.13 0.63 -0.75 4.63 4.67 1c3mA1 ASP 136 HB2 0.08 -0.04 0.17 -0.04 2.71 2.89 1c3mA1 ASP 136 HB3 0.06 0.02 0.05 -0.04 2.70 2.79 1c3mA1 VAL 137 H 0.09 -0.03 0.05 -0.55 8.24 7.80 1c3mA1 VAL 137 HA 0.09 0.59 1.01 -0.75 4.13 5.07 1c3mA1 VAL 137 HB -0.02 0.22 0.14 -0.04 2.12 2.42 1c3mA1 VAL 137 HG13 0.17 -0.03 -0.17 -0.04 0.97 0.90 1c3mA1 VAL 137 HG23 0.05 -0.03 -0.20 -0.04 0.95 0.73 1c3mA1 LEU 138 H 0.02 0.69 0.19 -0.55 8.37 8.73 1c3mA1 LEU 138 HA 0.14 0.11 0.72 -0.75 4.35 4.58 1c3mA1 LEU 138 HB2 0.06 0.04 -0.13 -0.04 1.64 1.58 1c3mA1 LEU 138 HB3 0.05 0.05 0.17 -0.04 1.64 1.87 1c3mA1 LEU 138 HG 0.17 -0.07 -0.26 -0.04 1.64 1.44 1c3mA1 LEU 138 HD13 0.38 0.05 -0.07 -0.04 0.93 1.26 1c3mA1 LEU 138 HD23 0.15 -0.02 -0.15 -0.04 0.89 0.83 1c3mA1 ASP 139 H 0.15 0.28 0.15 -0.55 8.40 8.44 1c3mA1 ASP 139 HA 0.09 -0.04 0.49 -0.75 4.63 4.41 1c3mA1 ASP 139 HB2 0.10 0.13 -0.25 -0.04 2.71 2.64 1c3mA1 ASP 139 HB3 0.06 -0.03 -0.21 -0.04 2.70 2.48 1c3mA1 SER 140 H 0.11 0.45 0.14 -0.55 8.46 8.61 1c3mA1 SER 140 HA -0.04 0.22 0.66 -0.75 4.49 4.58 1c3mA1 SER 140 HB2 -0.22 0.01 -0.29 -0.04 3.95 3.42 1c3mA1 SER 140 HB3 -0.11 0.18 -0.40 -0.04 3.93 3.57 1c3mA1 ILE 141 H -0.16 0.48 0.34 -0.55 8.25 8.36 1c3mA1 ILE 141 HA -0.26 0.27 0.92 -0.75 4.18 4.35 1c3mA1 ILE 141 HB 0.19 0.01 -0.22 -0.04 1.89 1.83 1c3mA1 ILE 141 HG12 0.18 0.02 -0.04 -0.04 1.49 1.61 1c3mA1 ILE 141 HG13 0.14 0.14 0.22 -0.04 1.21 1.66 1c3mA1 ILE 141 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.89 1c3mA1 ILE 141 HD13 0.29 -0.02 -0.07 -0.04 0.88 1.04 1c3mA1 GLY 142 H -0.50 0.70 0.42 -0.55 8.43 8.51 1c3mA1 GLY 142 HA2 0.25 0.09 0.71 -0.51 4.01 4.54 1c3mA1 GLY 142 HA3 -0.60 0.10 0.36 -0.51 4.01 3.36 1c3mA1 GLY 143 H 0.39 0.52 0.29 -0.55 8.43 9.09 1c3mA1 GLY 143 HA2 0.29 0.23 1.11 -0.51 4.01 5.12 1c3mA1 GLY 143 HA3 0.48 0.02 0.32 -0.51 4.01 4.31 1c3mA1 VAL 144 H -0.09 0.62 0.14 -0.55 8.24 8.37 1c3mA1 VAL 144 HA -0.09 0.32 0.86 -0.75 4.13 4.47 1c3mA1 VAL 144 HB -0.16 -0.16 -0.10 -0.04 2.12 1.66 1c3mA1 VAL 144 HG13 -0.17 0.01 -0.17 -0.04 0.97 0.60 1c3mA1 VAL 144 HG23 -0.07 -0.01 -0.40 -0.04 0.95 0.42 1c3mA1 VAL 145 H -0.13 0.50 0.20 -0.55 8.24 8.26 1c3mA1 VAL 145 HA -0.26 0.23 1.22 -0.75 4.13 4.56 1c3mA1 VAL 145 HB -0.28 0.07 0.03 -0.04 2.12 1.90 1c3mA1 VAL 145 HG13 -0.46 -0.01 -0.25 -0.04 0.97 0.20 1c3mA1 VAL 145 HG23 -0.12 0.01 -0.03 -0.04 0.95 0.76 1c3mA1 VAL 146 H -0.16 0.62 0.42 -0.55 8.24 8.57 1c3mA1 VAL 146 HA -0.09 0.18 0.76 -0.75 4.13 4.22 1c3mA1 VAL 146 HB -0.07 0.04 0.07 -0.04 2.12 2.12 1c3mA1 VAL 146 HG13 -0.10 -0.03 -0.32 -0.04 0.97 0.48 1c3mA1 VAL 146 HG23 -0.08 -0.02 -0.09 -0.04 0.95 0.73 1c3mA1 PRO 147 HA -0.05 0.09 0.27 -0.51 4.44 4.24 1c3mA1 PRO 147 HB2 -0.03 0.05 0.08 -0.04 2.28 2.33 1c3mA1 PRO 147 HB3 -0.03 0.04 0.07 -0.04 2.02 2.05 1c3mA1 PRO 147 HG2 -0.04 0.06 0.06 -0.04 2.03 2.07 1c3mA1 PRO 147 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 1c3mA1 PRO 147 HD2 -0.05 0.16 0.16 -0.04 3.68 3.91 1c3mA1 PRO 147 HD3 -0.06 0.13 0.16 -0.04 3.65 3.84