============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 8 1.000 9.991 63.345 30.532 -99.200 -91.000 TYR 10 0.840 13.227 52.408 30.816 -99.200 -91.000 TYR 17 0.840 19.257 54.970 20.509 -99.200 -91.000 PHE 41 1.000 12.056 41.309 26.788 -99.200 -91.000 HIS 46 0.900 5.118 45.892 33.642 -99.200 -91.000 TRP 61 1.040 10.426 51.697 15.626 -99.200 -91.000 TRP6 61 1.020 11.387 53.478 14.408 -99.200 -91.000 TYR 72 0.840 -0.213 65.853 31.363 -99.200 -91.000 HIS 77 0.900 10.063 70.533 35.604 -99.200 -91.000 TYR 97 0.840 10.314 73.086 47.117 -99.200 -91.000 PHE 101 1.000 4.049 69.499 43.042 -99.200 -91.000 TYR 103 0.840 5.748 61.545 39.813 -99.200 -91.000 TYR 114 0.840 -0.631 76.466 28.057 -99.200 -91.000 TYR 116 0.840 -5.263 81.274 37.995 -99.200 -91.000 TYR 122 0.840 10.265 80.006 24.823 -99.200 -91.000 HIS 125 0.900 14.717 76.408 35.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4hC1 SER 8 HA 0.04 -0.13 0.11 -0.75 4.49 3.76 2x4hC1 SER 8 HB2 -0.20 -0.08 0.06 -0.04 3.95 3.68 2x4hC1 SER 8 HB3 0.18 0.01 0.06 -0.04 3.93 4.15 2x4hC1 ASN 9 H 0.06 0.16 0.05 -0.55 8.53 8.26 2x4hC1 ASN 9 HA 0.06 -0.05 0.32 -0.75 4.76 4.35 2x4hC1 ASN 9 HB2 0.02 -0.04 -0.03 -0.04 2.88 2.80 2x4hC1 ASN 9 HB3 0.03 0.09 -0.04 -0.04 2.79 2.83 2x4hC1 ASN 9 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 2x4hC1 ASN 9 HD22 0.02 0.05 0.08 -0.04 7.74 7.84 2x4hC1 LEU 10 H 0.13 0.33 -0.20 -0.55 8.37 8.08 2x4hC1 LEU 10 HA 0.07 -0.01 0.54 -0.75 4.35 4.19 2x4hC1 LEU 10 HB2 0.10 0.17 -0.03 -0.04 1.64 1.84 2x4hC1 LEU 10 HB3 0.12 0.06 -0.02 -0.04 1.64 1.76 2x4hC1 LEU 10 HG 0.12 0.06 -0.25 -0.04 1.64 1.52 2x4hC1 LEU 10 HD13 0.09 -0.04 -0.05 -0.04 0.93 0.89 2x4hC1 LEU 10 HD23 0.18 -0.03 -0.16 -0.04 0.89 0.85 2x4hC1 SER 11 H 0.04 0.06 0.09 -0.55 8.46 8.10 2x4hC1 SER 11 HA -0.02 0.26 0.54 -0.75 4.49 4.51 2x4hC1 SER 11 HB2 -0.12 0.04 0.15 -0.04 3.95 3.98 2x4hC1 SER 11 HB3 -0.00 0.11 0.07 -0.04 3.93 4.07 2x4hC1 ARG 12 H -0.44 0.21 0.18 -0.55 8.46 7.86 2x4hC1 ARG 12 HA -0.06 0.16 0.51 -0.75 4.34 4.19 2x4hC1 ARG 12 HB2 -0.39 0.12 0.15 -0.04 1.90 1.74 2x4hC1 ARG 12 HB3 -0.30 -0.05 0.17 -0.04 1.80 1.58 2x4hC1 ARG 12 HG2 -0.10 0.05 -0.01 -0.04 1.67 1.57 2x4hC1 ARG 12 HG3 -0.03 -0.03 -0.21 -0.04 1.67 1.35 2x4hC1 ARG 12 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 2x4hC1 ARG 12 HD3 -0.01 -0.04 0.06 -0.04 3.22 3.19 2x4hC1 ARG 13 H -0.06 0.09 -0.06 -0.55 8.46 7.87 2x4hC1 ARG 13 HA 0.07 0.15 0.46 -0.75 4.34 4.27 2x4hC1 ARG 13 HB2 -0.00 -0.06 0.05 -0.04 1.90 1.85 2x4hC1 ARG 13 HB3 0.09 0.05 -0.05 -0.04 1.80 1.85 2x4hC1 ARG 13 HG2 0.04 0.08 0.01 -0.04 1.67 1.76 2x4hC1 ARG 13 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 2x4hC1 ARG 13 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 2x4hC1 ARG 13 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 2x4hC1 GLU 14 H 0.01 0.02 -0.30 -0.55 8.60 7.79 2x4hC1 GLU 14 HA -0.03 0.04 0.44 -0.75 4.29 3.98 2x4hC1 GLU 14 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 2x4hC1 GLU 14 HB3 0.04 0.08 -0.04 -0.04 1.99 2.02 2x4hC1 GLU 14 HG2 -0.11 0.03 -0.00 -0.04 2.34 2.22 2x4hC1 GLU 14 HG3 -0.08 -0.06 0.00 -0.04 2.34 2.16 2x4hC1 PHE 15 H 0.20 0.54 -0.25 -0.55 8.34 8.28 2x4hC1 PHE 15 HA 0.03 0.02 0.39 -0.75 4.62 4.31 2x4hC1 PHE 15 HB2 -0.01 0.11 0.08 -0.04 3.15 3.29 2x4hC1 PHE 15 HB3 -0.02 0.22 0.16 -0.04 3.06 3.37 2x4hC1 PHE 15 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 2x4hC1 PHE 15 HE2 -0.04 0.04 0.03 -0.04 7.38 7.37 2x4hC1 PHE 15 HZ -0.04 0.01 -0.04 -0.04 7.32 7.22 2x4hC1 SER 16 H 0.14 0.43 -0.20 -0.55 8.46 8.28 2x4hC1 SER 16 HA -0.16 0.03 0.45 -0.75 4.49 4.05 2x4hC1 SER 16 HB2 0.08 0.14 0.16 -0.04 3.95 4.29 2x4hC1 SER 16 HB3 -0.03 -0.01 -0.04 -0.04 3.93 3.81 2x4hC1 TYR 17 H 0.29 0.43 -0.17 -0.55 8.29 8.28 2x4hC1 TYR 17 HA -0.03 0.02 0.44 -0.75 4.56 4.23 2x4hC1 TYR 17 HB2 -0.00 0.17 0.19 -0.04 3.06 3.38 2x4hC1 TYR 17 HB3 -0.01 -0.06 -0.09 -0.04 2.98 2.78 2x4hC1 TYR 17 HD2 -0.01 0.14 -0.03 -0.04 7.15 7.21 2x4hC1 TYR 17 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.76 2x4hC1 LEU 18 H 0.07 0.66 -0.12 -0.55 8.37 8.44 2x4hC1 LEU 18 HA 0.03 -0.05 0.27 -0.75 4.35 3.85 2x4hC1 LEU 18 HB2 -0.02 0.15 0.09 -0.04 1.64 1.82 2x4hC1 LEU 18 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.55 2x4hC1 LEU 18 HG 0.08 0.20 -0.04 -0.04 1.64 1.84 2x4hC1 LEU 18 HD13 0.09 0.00 -0.06 -0.04 0.93 0.93 2x4hC1 LEU 18 HD23 0.06 -0.04 -0.12 -0.04 0.89 0.75 2x4hC1 LEU 19 H -0.21 0.55 -0.17 -0.55 8.37 8.00 2x4hC1 LEU 19 HA -0.16 0.03 0.56 -0.75 4.35 4.02 2x4hC1 LEU 19 HB2 -0.31 0.09 0.11 -0.04 1.64 1.50 2x4hC1 LEU 19 HB3 -0.22 -0.03 0.01 -0.04 1.64 1.36 2x4hC1 LEU 19 HG -0.75 0.03 0.02 -0.04 1.64 0.90 2x4hC1 LEU 19 HD13 -0.91 -0.01 -0.08 -0.04 0.93 -0.11 2x4hC1 LEU 19 HD23 -0.21 -0.01 -0.00 -0.04 0.89 0.63 2x4hC1 THR 20 H -0.10 0.49 -0.24 -0.55 8.28 7.88 2x4hC1 THR 20 HA -0.11 0.06 0.53 -0.75 4.39 4.12 2x4hC1 THR 20 HB -0.08 0.08 0.17 -0.04 4.32 4.45 2x4hC1 THR 20 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 2x4hC1 ILE 21 H -0.01 0.65 0.02 -0.55 8.25 8.35 2x4hC1 ILE 21 HA 0.05 -0.02 0.53 -0.75 4.18 3.98 2x4hC1 ILE 21 HB 0.01 0.09 0.09 -0.04 1.89 2.04 2x4hC1 ILE 21 HG12 -0.02 -0.07 -0.02 -0.04 1.49 1.34 2x4hC1 ILE 21 HG13 0.02 0.11 0.02 -0.04 1.21 1.32 2x4hC1 ILE 21 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.63 2x4hC1 ILE 21 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.71 2x4hC1 LYS 22 H -0.04 0.58 -0.22 -0.55 8.42 8.18 2x4hC1 LYS 22 HA -0.00 -0.06 0.36 -0.75 4.32 3.87 2x4hC1 LYS 22 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 2x4hC1 LYS 22 HB3 -0.06 0.11 0.12 -0.04 1.79 1.92 2x4hC1 LYS 22 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 2x4hC1 LYS 22 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 2x4hC1 LYS 22 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2x4hC1 LYS 22 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 2x4hC1 LYS 22 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 2x4hC1 LYS 22 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2x4hC1 ARG 23 H -0.11 0.38 -0.34 -0.55 8.46 7.83 2x4hC1 ARG 23 HA -0.12 0.03 0.39 -0.75 4.34 3.88 2x4hC1 ARG 23 HB2 -0.18 0.11 0.15 -0.04 1.90 1.93 2x4hC1 ARG 23 HB3 -0.38 0.07 0.13 -0.04 1.80 1.58 2x4hC1 ARG 23 HG2 -0.28 -0.01 -0.11 -0.04 1.67 1.22 2x4hC1 ARG 23 HG3 -0.17 -0.02 0.02 -0.04 1.67 1.47 2x4hC1 ARG 23 HD2 -0.45 -0.02 -0.03 -0.04 3.22 2.69 2x4hC1 ARG 23 HD3 -0.22 -0.02 -0.02 -0.04 3.22 2.92 2x4hC1 TYR 24 H -0.21 0.30 -0.11 -0.55 8.29 7.72 2x4hC1 TYR 24 HA -0.11 0.02 0.44 -0.75 4.56 4.16 2x4hC1 TYR 24 HB2 -0.23 0.06 0.13 -0.04 3.06 2.97 2x4hC1 TYR 24 HB3 -0.24 0.06 -0.23 -0.04 2.98 2.53 2x4hC1 TYR 24 HD2 -0.12 0.09 0.04 -0.04 7.15 7.12 2x4hC1 TYR 24 HE2 -0.09 -0.01 -0.07 -0.04 6.85 6.65 2x4hC1 ASN 25 H -0.08 0.49 -0.02 -0.55 8.53 8.36 2x4hC1 ASN 25 HA -0.34 0.15 0.32 -0.75 4.76 4.14 2x4hC1 ASN 25 HB2 0.04 0.04 0.15 -0.04 2.88 3.07 2x4hC1 ASN 25 HB3 0.29 -0.05 0.03 -0.04 2.79 3.01 2x4hC1 ASN 25 HD21 -0.74 0.20 0.35 -0.04 7.03 6.80 2x4hC1 ASN 25 HD22 -0.83 0.31 0.14 -0.04 7.74 7.32 2x4hC1 ASP 26 H -0.00 0.90 -0.04 -0.55 8.40 8.71 2x4hC1 ASP 26 HA 0.06 -0.05 0.46 -0.75 4.63 4.35 2x4hC1 ASP 26 HB2 -0.03 0.15 0.15 -0.04 2.71 2.94 2x4hC1 ASP 26 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 2x4hC1 SER 27 H -0.00 0.42 -0.46 -0.55 8.46 7.86 2x4hC1 SER 27 HA 0.02 0.04 0.57 -0.75 4.49 4.37 2x4hC1 SER 27 HB2 -0.04 0.21 0.21 -0.04 3.95 4.28 2x4hC1 SER 27 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2x4hC1 GLY 28 H 0.12 0.52 -0.30 -0.55 8.43 8.23 2x4hC1 GLY 28 HA2 0.26 -0.01 0.28 -0.51 4.01 4.03 2x4hC1 GLY 28 HA3 0.13 0.06 0.56 -0.51 4.01 4.26 2x4hC1 GLU 29 H -0.00 0.43 -0.09 -0.55 8.60 8.39 2x4hC1 GLU 29 HA 0.17 0.12 0.75 -0.75 4.29 4.57 2x4hC1 GLU 29 HB2 -0.06 0.01 0.02 -0.04 2.09 2.02 2x4hC1 GLU 29 HB3 0.04 0.05 -0.09 -0.04 1.99 1.95 2x4hC1 GLU 29 HG2 0.04 0.08 -0.22 -0.04 2.34 2.20 2x4hC1 GLU 29 HG3 0.02 -0.05 -0.17 -0.04 2.34 2.10 2x4hC1 GLY 30 H -0.15 0.12 0.01 -0.55 8.43 7.86 2x4hC1 GLY 30 HA2 -1.82 0.15 0.34 -0.51 4.01 2.16 2x4hC1 GLY 30 HA3 -0.60 -0.06 -0.17 -0.51 4.01 2.67 2x4hC1 ALA 31 H -0.56 0.70 0.27 -0.55 8.40 8.27 2x4hC1 ALA 31 HA -0.60 0.10 0.65 -0.75 4.34 3.74 2x4hC1 ALA 31 HB3 -0.17 0.02 0.18 -0.04 1.41 1.40 2x4hC1 LYS 32 H -0.44 0.23 0.23 -0.55 8.42 7.88 2x4hC1 LYS 32 HA -0.15 0.11 0.61 -0.75 4.32 4.14 2x4hC1 LYS 32 HB2 -0.19 -0.12 0.12 -0.04 1.87 1.64 2x4hC1 LYS 32 HB3 -0.10 -0.05 0.11 -0.04 1.79 1.71 2x4hC1 LYS 32 HG2 -0.13 0.17 0.02 -0.04 1.46 1.48 2x4hC1 LYS 32 HG3 -0.21 0.10 0.13 -0.04 1.46 1.44 2x4hC1 LYS 32 HD2 -0.08 -0.09 0.04 -0.04 1.69 1.51 2x4hC1 LYS 32 HD3 -0.06 0.02 0.02 -0.04 1.68 1.62 2x4hC1 LYS 32 HE2 -0.08 -0.02 0.04 -0.04 2.99 2.89 2x4hC1 LYS 32 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 2x4hC1 ILE 33 H -0.06 0.22 0.17 -0.55 8.25 8.03 2x4hC1 ILE 33 HA -0.04 0.10 0.26 -0.75 4.18 3.75 2x4hC1 ILE 33 HB 0.04 -0.01 0.14 -0.04 1.89 2.02 2x4hC1 ILE 33 HG12 -0.03 0.00 0.11 -0.04 1.49 1.54 2x4hC1 ILE 33 HG13 0.07 0.05 0.03 -0.04 1.21 1.32 2x4hC1 ILE 33 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.90 2x4hC1 ILE 33 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 2x4hC1 ASN 34 H -0.05 0.10 -0.19 -0.55 8.53 7.85 2x4hC1 ASN 34 HA -0.02 0.09 0.41 -0.75 4.76 4.48 2x4hC1 ASN 34 HB2 -0.04 0.04 0.05 -0.04 2.88 2.89 2x4hC1 ASN 34 HB3 -0.02 0.07 0.08 -0.04 2.79 2.88 2x4hC1 ASN 34 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 2x4hC1 ASN 34 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 2x4hC1 ARG 35 H -0.14 0.16 -0.22 -0.55 8.46 7.70 2x4hC1 ARG 35 HA -0.06 0.12 0.63 -0.75 4.34 4.28 2x4hC1 ARG 35 HB2 -0.45 0.02 0.15 -0.04 1.90 1.58 2x4hC1 ARG 35 HB3 -0.22 0.07 0.04 -0.04 1.80 1.65 2x4hC1 ARG 35 HG2 -0.16 -0.11 0.03 -0.04 1.67 1.39 2x4hC1 ARG 35 HG3 -0.28 0.07 0.06 -0.04 1.67 1.48 2x4hC1 ARG 35 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2x4hC1 ARG 35 HD3 -0.06 0.02 -0.01 -0.04 3.22 3.13 2x4hC1 ILE 36 H -0.15 0.49 -0.09 -0.55 8.25 7.96 2x4hC1 ILE 36 HA -0.03 0.07 0.37 -0.75 4.18 3.83 2x4hC1 ILE 36 HB -0.09 0.13 0.04 -0.04 1.89 1.93 2x4hC1 ILE 36 HG12 -0.06 0.01 -0.10 -0.04 1.49 1.30 2x4hC1 ILE 36 HG13 -0.16 0.09 -0.13 -0.04 1.21 0.97 2x4hC1 ILE 36 HG23 -0.24 -0.01 -0.15 -0.04 0.93 0.50 2x4hC1 ILE 36 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.62 2x4hC1 ALA 37 H -0.06 0.30 -0.31 -0.55 8.40 7.77 2x4hC1 ALA 37 HA -0.08 -0.01 0.20 -0.75 4.34 3.70 2x4hC1 ALA 37 HB3 -0.02 0.07 -0.01 -0.04 1.41 1.41 2x4hC1 LYS 38 H -0.04 0.41 -0.16 -0.55 8.42 8.08 2x4hC1 LYS 38 HA -0.02 0.04 0.49 -0.75 4.32 4.07 2x4hC1 LYS 38 HB2 -0.02 0.04 0.18 -0.04 1.87 2.03 2x4hC1 LYS 38 HB3 -0.01 0.05 0.16 -0.04 1.79 1.95 2x4hC1 LYS 38 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 2x4hC1 LYS 38 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2x4hC1 LYS 38 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2x4hC1 LYS 38 HD3 -0.00 0.00 0.01 -0.04 1.68 1.64 2x4hC1 LYS 38 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2x4hC1 LYS 38 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 2x4hC1 ASP 39 H -0.02 0.57 -0.12 -0.55 8.40 8.28 2x4hC1 ASP 39 HA -0.02 0.03 0.42 -0.75 4.63 4.30 2x4hC1 ASP 39 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 2x4hC1 ASP 39 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.63 2x4hC1 LEU 40 H -0.09 0.43 -0.23 -0.55 8.37 7.94 2x4hC1 LEU 40 HA -0.07 0.11 0.54 -0.75 4.35 4.17 2x4hC1 LEU 40 HB2 -0.18 0.02 -0.01 -0.04 1.64 1.43 2x4hC1 LEU 40 HB3 -0.13 -0.07 0.03 -0.04 1.64 1.44 2x4hC1 LEU 40 HG -0.19 0.03 -0.04 -0.04 1.64 1.40 2x4hC1 LEU 40 HD13 -0.59 -0.03 -0.12 -0.04 0.93 0.15 2x4hC1 LEU 40 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.64 2x4hC1 LYS 41 H -0.04 0.26 -0.51 -0.55 8.42 7.57 2x4hC1 LYS 41 HA -0.02 0.02 0.34 -0.75 4.32 3.90 2x4hC1 LYS 41 HB2 -0.02 0.12 0.14 -0.04 1.87 2.07 2x4hC1 LYS 41 HB3 -0.01 -0.10 0.18 -0.04 1.79 1.82 2x4hC1 LYS 41 HG2 -0.02 0.10 -0.00 -0.04 1.46 1.49 2x4hC1 LYS 41 HG3 -0.03 0.07 -0.30 -0.04 1.46 1.15 2x4hC1 LYS 41 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.59 2x4hC1 LYS 41 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2x4hC1 LYS 41 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.88 2x4hC1 LYS 41 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 2x4hC1 ILE 42 H -0.03 0.61 0.04 -0.55 8.25 8.32 2x4hC1 ILE 42 HA 0.00 0.16 0.67 -0.75 4.18 4.26 2x4hC1 ILE 42 HB 0.03 -0.20 0.10 -0.04 1.89 1.78 2x4hC1 ILE 42 HG12 -0.07 0.07 -0.17 -0.04 1.49 1.28 2x4hC1 ILE 42 HG13 -0.00 -0.05 -0.32 -0.04 1.21 0.80 2x4hC1 ILE 42 HG23 0.01 0.08 -0.25 -0.04 0.93 0.72 2x4hC1 ILE 42 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 2x4hC1 ALA 43 H 0.03 0.11 0.12 -0.55 8.40 8.11 2x4hC1 ALA 43 HA 0.01 0.24 0.43 -0.75 4.34 4.27 2x4hC1 ALA 43 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2x4hC1 PRO 44 HA 0.04 0.10 0.41 -0.51 4.44 4.49 2x4hC1 PRO 44 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 2x4hC1 PRO 44 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2x4hC1 PRO 44 HG2 0.00 0.09 0.09 -0.04 2.03 2.17 2x4hC1 PRO 44 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 2x4hC1 PRO 44 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 2x4hC1 PRO 44 HD3 0.00 0.35 0.24 -0.04 3.65 4.20 2x4hC1 SER 45 H 0.03 0.18 -0.13 -0.55 8.46 7.99 2x4hC1 SER 45 HA 0.05 0.09 0.41 -0.75 4.49 4.28 2x4hC1 SER 45 HB2 0.00 0.07 0.02 -0.04 3.95 4.00 2x4hC1 SER 45 HB3 -0.00 0.05 0.08 -0.04 3.93 4.01 2x4hC1 SER 46 H 0.06 0.08 -0.26 -0.55 8.46 7.80 2x4hC1 SER 46 HA 0.09 0.06 0.48 -0.75 4.49 4.37 2x4hC1 SER 46 HB2 0.09 0.16 0.10 -0.04 3.95 4.26 2x4hC1 SER 46 HB3 0.11 0.02 0.03 -0.04 3.93 4.05 2x4hC1 VAL 47 H 0.12 0.46 -0.17 -0.55 8.24 8.10 2x4hC1 VAL 47 HA 0.36 0.03 0.41 -0.75 4.13 4.17 2x4hC1 VAL 47 HB 0.09 0.08 0.13 -0.04 2.12 2.37 2x4hC1 VAL 47 HG13 0.09 0.00 -0.10 -0.04 0.97 0.93 2x4hC1 VAL 47 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.76 2x4hC1 PHE 48 H 0.23 0.73 0.01 -0.55 8.34 8.75 2x4hC1 PHE 48 HA 0.02 -0.02 0.41 -0.75 4.62 4.28 2x4hC1 PHE 48 HB2 0.01 -0.01 0.10 -0.04 3.15 3.21 2x4hC1 PHE 48 HB3 0.01 0.08 0.12 -0.04 3.06 3.23 2x4hC1 PHE 48 HD2 -0.01 -0.00 -0.22 -0.04 7.28 7.00 2x4hC1 PHE 48 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.31 2x4hC1 PHE 48 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2x4hC1 GLU 49 H 0.21 0.60 -0.15 -0.55 8.60 8.72 2x4hC1 GLU 49 HA 0.14 0.02 0.43 -0.75 4.29 4.13 2x4hC1 GLU 49 HB2 0.11 0.01 0.11 -0.04 2.09 2.28 2x4hC1 GLU 49 HB3 0.11 0.07 0.19 -0.04 1.99 2.32 2x4hC1 GLU 49 HG2 0.10 -0.01 -0.02 -0.04 2.34 2.37 2x4hC1 GLU 49 HG3 0.16 -0.01 -0.20 -0.04 2.34 2.25 2x4hC1 GLU 50 H 0.08 0.66 -0.09 -0.55 8.60 8.71 2x4hC1 GLU 50 HA 0.05 0.00 0.33 -0.75 4.29 3.92 2x4hC1 GLU 50 HB2 -0.09 0.03 0.09 -0.04 2.09 2.08 2x4hC1 GLU 50 HB3 -0.19 0.06 0.13 -0.04 1.99 1.95 2x4hC1 GLU 50 HG2 -1.12 -0.00 -0.07 -0.04 2.34 1.10 2x4hC1 GLU 50 HG3 -0.63 -0.03 -0.17 -0.04 2.34 1.47 2x4hC1 VAL 51 H 0.01 0.79 -0.08 -0.55 8.24 8.41 2x4hC1 VAL 51 HA -0.05 -0.05 0.34 -0.75 4.13 3.62 2x4hC1 VAL 51 HB -0.15 0.13 0.14 -0.04 2.12 2.19 2x4hC1 VAL 51 HG13 -0.13 -0.03 -0.13 -0.04 0.97 0.65 2x4hC1 VAL 51 HG23 0.07 0.00 -0.00 -0.04 0.95 0.98 2x4hC1 SER 52 H -0.13 0.48 -0.37 -0.55 8.46 7.89 2x4hC1 SER 52 HA -0.13 -0.01 0.40 -0.75 4.49 3.99 2x4hC1 SER 52 HB2 -0.12 -0.04 0.09 -0.04 3.95 3.84 2x4hC1 SER 52 HB3 -0.16 0.01 0.11 -0.04 3.93 3.84 2x4hC1 HIS 53 H -0.14 0.43 -0.03 -0.55 8.41 8.13 2x4hC1 HIS 53 HA -0.02 0.05 0.69 -0.75 4.63 4.60 2x4hC1 HIS 53 HB2 -0.06 0.12 0.18 -0.04 3.26 3.46 2x4hC1 HIS 53 HB3 -0.04 -0.04 0.03 -0.04 3.20 3.11 2x4hC1 HIS 53 HD2 -0.02 -0.02 -0.08 -0.04 6.97 6.80 2x4hC1 HIS 53 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 2x4hC1 LEU 54 H -0.01 0.56 -0.11 -0.55 8.37 8.26 2x4hC1 LEU 54 HA 0.01 0.06 0.51 -0.75 4.35 4.18 2x4hC1 LEU 54 HB2 -0.03 0.12 0.09 -0.04 1.64 1.78 2x4hC1 LEU 54 HB3 0.00 -0.10 -0.05 -0.04 1.64 1.45 2x4hC1 LEU 54 HG -0.11 0.09 -0.06 -0.04 1.64 1.52 2x4hC1 LEU 54 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2x4hC1 LEU 54 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2x4hC1 GLU 55 H -0.03 0.58 -0.09 -0.55 8.60 8.51 2x4hC1 GLU 55 HA 0.00 0.17 0.65 -0.75 4.29 4.36 2x4hC1 GLU 55 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.02 2x4hC1 GLU 55 HB3 -0.04 0.12 0.17 -0.04 1.99 2.20 2x4hC1 GLU 55 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 2x4hC1 GLU 55 HG3 -0.00 0.14 0.18 -0.04 2.34 2.62 2x4hC1 GLU 56 H 0.00 0.45 -0.13 -0.55 8.60 8.37 2x4hC1 GLU 56 HA 0.01 0.02 0.47 -0.75 4.29 4.04 2x4hC1 GLU 56 HB2 0.07 0.15 0.22 -0.04 2.09 2.49 2x4hC1 GLU 56 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 2x4hC1 GLU 56 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 2x4hC1 GLU 56 HG3 -0.02 0.20 0.15 -0.04 2.34 2.63 2x4hC1 LYS 57 H 0.03 0.30 -0.28 -0.55 8.42 7.92 2x4hC1 LYS 57 HA 0.02 0.11 0.68 -0.75 4.32 4.38 2x4hC1 LYS 57 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 2x4hC1 LYS 57 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 2x4hC1 LYS 57 HG2 0.02 0.00 0.06 -0.04 1.46 1.50 2x4hC1 LYS 57 HG3 0.03 0.03 0.03 -0.04 1.46 1.52 2x4hC1 LYS 57 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 2x4hC1 LYS 57 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.57 2x4hC1 LYS 57 HE2 0.03 0.02 0.09 -0.04 2.99 3.08 2x4hC1 LYS 57 HE3 0.02 0.05 0.06 -0.04 2.99 3.08 2x4hC1 GLY 58 H 0.02 0.38 -0.49 -0.55 8.43 7.79 2x4hC1 GLY 58 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 2x4hC1 GLY 58 HA3 0.02 0.03 0.38 -0.51 4.01 3.92 2x4hC1 LEU 59 H 0.02 0.43 -0.06 -0.55 8.37 8.22 2x4hC1 LEU 59 HA 0.04 0.01 0.60 -0.75 4.35 4.25 2x4hC1 LEU 59 HB2 0.03 0.00 0.01 -0.04 1.64 1.64 2x4hC1 LEU 59 HB3 0.05 -0.08 0.03 -0.04 1.64 1.61 2x4hC1 LEU 59 HG 0.03 0.10 -0.27 -0.04 1.64 1.46 2x4hC1 LEU 59 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 2x4hC1 LEU 59 HD23 0.05 -0.01 -0.18 -0.04 0.89 0.71 2x4hC1 VAL 60 H 0.03 0.31 -0.04 -0.55 8.24 7.99 2x4hC1 VAL 60 HA 0.07 0.14 0.77 -0.75 4.13 4.35 2x4hC1 VAL 60 HB 0.04 0.02 -0.03 -0.04 2.12 2.11 2x4hC1 VAL 60 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.69 2x4hC1 VAL 60 HG23 0.00 -0.04 -0.32 -0.04 0.95 0.55 2x4hC1 LYS 61 H 0.11 0.74 0.26 -0.55 8.42 8.97 2x4hC1 LYS 61 HA 0.03 0.14 0.72 -0.75 4.32 4.47 2x4hC1 LYS 62 H 0.01 0.22 0.09 -0.55 8.42 8.18 2x4hC1 LYS 62 HA 0.03 0.09 0.74 -0.75 4.32 4.42 2x4hC1 LYS 62 HB2 -0.07 -0.02 0.01 -0.04 1.87 1.74 2x4hC1 LYS 62 HB3 -0.04 0.02 0.13 -0.04 1.79 1.85 2x4hC1 LYS 62 HG2 -0.05 0.10 -0.11 -0.04 1.46 1.37 2x4hC1 LYS 62 HG3 -0.09 -0.05 -0.06 -0.04 1.46 1.22 2x4hC1 LYS 62 HD2 -0.33 -0.02 -0.06 -0.04 1.69 1.24 2x4hC1 LYS 62 HD3 -0.21 0.02 -0.04 -0.04 1.68 1.41 2x4hC1 LYS 62 HE2 -0.71 -0.01 -0.02 -0.04 2.99 2.21 2x4hC1 LYS 62 HE3 -0.09 0.03 -0.05 -0.04 2.99 2.84 2x4hC1 LYS 63 H 0.13 0.69 0.26 -0.55 8.42 8.95 2x4hC1 LYS 63 HA 0.06 0.19 0.74 -0.75 4.32 4.56 2x4hC1 LYS 63 HB2 0.32 0.10 0.06 -0.04 1.87 2.31 2x4hC1 LYS 63 HB3 0.11 -0.18 0.18 -0.04 1.79 1.87 2x4hC1 LYS 63 HG2 0.02 0.02 -0.00 -0.04 1.46 1.45 2x4hC1 LYS 63 HG3 0.08 0.02 -0.42 -0.04 1.46 1.10 2x4hC1 LYS 63 HD2 0.11 0.03 -0.11 -0.04 1.69 1.68 2x4hC1 LYS 63 HD3 -0.16 -0.01 -0.05 -0.04 1.68 1.42 2x4hC1 LYS 63 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.84 2x4hC1 LYS 63 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 2x4hC1 GLU 64 H 0.07 0.18 0.15 -0.55 8.60 8.45 2x4hC1 GLU 64 HA 0.04 0.13 0.47 -0.75 4.29 4.18 2x4hC1 GLU 64 HB2 0.05 -0.01 0.06 -0.04 2.09 2.15 2x4hC1 GLU 64 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 2x4hC1 GLU 64 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 2x4hC1 GLU 64 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 2x4hC1 ASP 65 H 0.15 0.03 -0.14 -0.55 8.40 7.90 2x4hC1 ASP 65 HA 0.08 0.12 0.48 -0.75 4.63 4.56 2x4hC1 ASP 65 HB2 0.26 -0.01 0.06 -0.04 2.71 2.97 2x4hC1 ASP 65 HB3 0.56 0.02 -0.12 -0.04 2.70 3.12 2x4hC1 GLY 66 H 0.08 0.22 -0.53 -0.55 8.43 7.65 2x4hC1 GLY 66 HA2 -0.06 0.00 0.16 -0.51 4.01 3.61 2x4hC1 GLY 66 HA3 -0.16 0.13 0.22 -0.51 4.01 3.69 2x4hC1 VAL 67 H -0.21 0.73 0.15 -0.55 8.24 8.36 2x4hC1 VAL 67 HA 0.01 0.19 0.80 -0.75 4.13 4.38 2x4hC1 VAL 67 HB -0.11 -0.01 0.14 -0.04 2.12 2.11 2x4hC1 VAL 67 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 2x4hC1 VAL 67 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.84 2x4hC1 TRP 68 H 0.21 0.74 0.38 -0.55 7.97 8.75 2x4hC1 TRP 68 HA 0.01 0.15 0.92 -0.75 4.62 4.95 2x4hC1 TRP 68 HB2 -0.00 -0.00 0.05 -0.04 3.23 3.23 2x4hC1 TRP 68 HB3 0.00 0.10 -0.05 -0.04 3.23 3.24 2x4hC1 TRP 68 HD1 -0.01 0.05 -0.19 -0.04 7.22 7.03 2x4hC1 TRP 68 HE1 -0.01 -0.12 -0.21 -0.04 10.20 9.83 2x4hC1 TRP 68 HE3 0.01 -0.00 -0.02 -0.04 7.59 7.54 2x4hC1 TRP 68 HZ2 0.00 -0.04 -0.21 -0.04 7.44 7.16 2x4hC1 TRP 68 HZ3 0.02 0.14 -0.05 -0.04 7.13 7.19 2x4hC1 TRP 68 HH2 0.01 0.10 -0.52 -0.04 7.19 6.75 2x4hC1 ILE 69 H 0.20 0.16 0.09 -0.55 8.25 8.15 2x4hC1 ILE 69 HA 0.09 0.13 0.71 -0.75 4.18 4.36 2x4hC1 ILE 69 HB 0.06 -0.03 0.05 -0.04 1.89 1.93 2x4hC1 ILE 69 HG12 0.07 0.07 -0.03 -0.04 1.49 1.55 2x4hC1 ILE 69 HG13 0.06 0.13 0.12 -0.04 1.21 1.48 2x4hC1 ILE 69 HG23 0.11 0.00 0.00 -0.04 0.93 1.00 2x4hC1 ILE 69 HD13 0.04 0.03 -0.24 -0.04 0.88 0.66 2x4hC1 THR 70 H 0.07 0.54 0.16 -0.55 8.28 8.50 2x4hC1 THR 70 HA 0.06 0.16 0.61 -0.75 4.39 4.47 2x4hC1 THR 70 HB 0.03 -0.08 0.12 -0.04 4.32 4.35 2x4hC1 THR 70 HG23 0.04 0.01 -0.34 -0.04 1.22 0.90 2x4hC1 ASN 71 H 0.03 0.20 0.16 -0.55 8.53 8.37 2x4hC1 ASN 71 HA 0.03 0.10 0.43 -0.75 4.76 4.57 2x4hC1 ASN 71 HB2 0.01 -0.00 0.16 -0.04 2.88 3.01 2x4hC1 ASN 71 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 2x4hC1 ASN 71 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 2x4hC1 ASN 71 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2x4hC1 ASN 72 H 0.02 0.13 -0.09 -0.55 8.53 8.05 2x4hC1 ASN 72 HA 0.02 0.06 0.47 -0.75 4.76 4.56 2x4hC1 ASN 72 HB2 0.02 0.16 0.12 -0.04 2.88 3.14 2x4hC1 ASN 72 HB3 0.02 0.08 -0.05 -0.04 2.79 2.80 2x4hC1 ASN 72 HD21 0.00 -0.03 0.03 -0.04 7.03 7.00 2x4hC1 ASN 72 HD22 0.01 0.14 0.05 -0.04 7.74 7.91 2x4hC1 GLY 73 H 0.05 0.12 -0.41 -0.55 8.43 7.64 2x4hC1 GLY 73 HA2 0.06 0.03 0.48 -0.51 4.01 4.07 2x4hC1 GLY 73 HA3 0.06 0.16 0.39 -0.51 4.01 4.11 2x4hC1 THR 74 H 0.05 0.50 -0.01 -0.55 8.28 8.27 2x4hC1 THR 74 HA 0.06 0.01 0.47 -0.75 4.39 4.17 2x4hC1 THR 74 HB 0.04 0.12 0.18 -0.04 4.32 4.62 2x4hC1 THR 74 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 2x4hC1 ARG 75 H 0.05 0.62 -0.11 -0.55 8.46 8.47 2x4hC1 ARG 75 HA 0.05 -0.01 0.34 -0.75 4.34 3.97 2x4hC1 ARG 75 HB2 0.03 0.15 0.18 -0.04 1.90 2.23 2x4hC1 ARG 75 HB3 0.03 0.08 0.02 -0.04 1.80 1.90 2x4hC1 ARG 75 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 2x4hC1 ARG 75 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 2x4hC1 ARG 75 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.17 2x4hC1 ARG 75 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2x4hC1 SER 76 H 0.08 0.43 -0.28 -0.55 8.46 8.15 2x4hC1 SER 76 HA 0.18 0.04 0.58 -0.75 4.49 4.53 2x4hC1 SER 76 HB2 0.14 -0.02 0.04 -0.04 3.95 4.06 2x4hC1 SER 76 HB3 0.08 0.03 0.09 -0.04 3.93 4.09 2x4hC1 ILE 77 H 0.13 0.55 -0.02 -0.55 8.25 8.37 2x4hC1 ILE 77 HA 0.43 0.00 0.58 -0.75 4.18 4.44 2x4hC1 ILE 77 HB 0.10 0.19 0.23 -0.04 1.89 2.37 2x4hC1 ILE 77 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 2x4hC1 ILE 77 HG13 0.10 0.08 0.03 -0.04 1.21 1.38 2x4hC1 ILE 77 HG23 0.13 -0.02 -0.19 -0.04 0.93 0.81 2x4hC1 ILE 77 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 2x4hC1 ASN 78 H 0.11 0.55 -0.10 -0.55 8.53 8.54 2x4hC1 ASN 78 HA 0.07 0.01 0.41 -0.75 4.76 4.49 2x4hC1 ASN 78 HB2 0.07 0.15 0.12 -0.04 2.88 3.18 2x4hC1 ASN 78 HB3 0.04 -0.04 0.00 -0.04 2.79 2.75 2x4hC1 ASN 78 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 2x4hC1 ASN 78 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 2x4hC1 TYR 79 H 0.18 0.43 -0.19 -0.55 8.29 8.16 2x4hC1 TYR 79 HA -0.03 0.02 0.29 -0.75 4.56 4.09 2x4hC1 TYR 79 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 2x4hC1 TYR 79 HB3 0.01 0.07 0.19 -0.04 2.98 3.20 2x4hC1 TYR 79 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.10 2x4hC1 TYR 79 HE2 -0.01 0.13 -0.03 -0.04 6.85 6.90 2x4hC1 LEU 80 H -0.02 0.51 -0.20 -0.55 8.37 8.11 2x4hC1 LEU 80 HA -0.42 0.08 0.49 -0.75 4.35 3.75 2x4hC1 LEU 80 HB2 -0.18 0.09 0.08 -0.04 1.64 1.59 2x4hC1 LEU 80 HB3 -0.43 0.10 0.11 -0.04 1.64 1.38 2x4hC1 LEU 80 HG -0.86 -0.03 -0.16 -0.04 1.64 0.55 2x4hC1 LEU 80 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.64 2x4hC1 LEU 80 HD23 -0.52 -0.00 -0.08 -0.04 0.89 0.24 2x4hC1 ILE 81 H -0.07 0.46 -0.23 -0.55 8.25 7.85 2x4hC1 ILE 81 HA -0.05 -0.03 0.45 -0.75 4.18 3.80 2x4hC1 ILE 81 HB 0.04 0.09 0.22 -0.04 1.89 2.19 2x4hC1 ILE 81 HG12 0.18 -0.07 0.02 -0.04 1.49 1.58 2x4hC1 ILE 81 HG13 0.25 0.08 0.05 -0.04 1.21 1.55 2x4hC1 ILE 81 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.83 2x4hC1 ILE 81 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.90 2x4hC1 LYS 82 H -0.09 0.76 0.00 -0.55 8.42 8.53 2x4hC1 LYS 82 HA -0.05 0.01 0.46 -0.75 4.32 3.99 2x4hC1 LYS 82 HB2 -0.08 0.02 0.05 -0.04 1.87 1.83 2x4hC1 LYS 82 HB3 -0.16 0.11 0.10 -0.04 1.79 1.81 2x4hC1 LYS 82 HG2 -0.10 -0.07 -0.21 -0.04 1.46 1.03 2x4hC1 LYS 82 HG3 -0.16 0.08 -0.02 -0.04 1.46 1.32 2x4hC1 LYS 82 HD2 -0.20 0.03 -0.23 -0.04 1.69 1.26 2x4hC1 LYS 82 HD3 -0.04 -0.04 -0.12 -0.04 1.68 1.44 2x4hC1 LYS 82 HE2 -0.26 -0.01 -0.17 -0.04 2.99 2.51 2x4hC1 LYS 82 HE3 -1.10 0.09 -0.03 -0.04 2.99 1.91 2x4hC1 ALA 83 H -0.35 0.53 -0.26 -0.55 8.40 7.78 2x4hC1 ALA 83 HA -0.16 -0.03 0.38 -0.75 4.34 3.78 2x4hC1 ALA 83 HB3 -0.39 0.02 0.10 -0.04 1.41 1.10 2x4hC1 HIS 84 H -0.08 0.70 -0.10 -0.55 8.41 8.38 2x4hC1 HIS 84 HA -0.16 -0.04 0.37 -0.75 4.63 4.05 2x4hC1 HIS 84 HB2 -0.17 -0.01 0.10 -0.04 3.26 3.14 2x4hC1 HIS 84 HB3 -0.12 0.14 0.20 -0.04 3.20 3.37 2x4hC1 HIS 84 HD2 -0.02 0.03 -0.09 -0.04 6.97 6.85 2x4hC1 HIS 84 HE1 -0.04 0.18 0.10 -0.04 7.75 7.95 2x4hC1 ARG 85 H -0.01 0.57 -0.18 -0.55 8.46 8.28 2x4hC1 ARG 85 HA -0.12 -0.06 0.29 -0.75 4.34 3.69 2x4hC1 ARG 85 HB2 0.03 0.19 0.09 -0.04 1.90 2.17 2x4hC1 ARG 85 HB3 0.05 -0.07 -0.06 -0.04 1.80 1.68 2x4hC1 ARG 85 HG2 0.15 -0.16 -0.03 -0.04 1.67 1.59 2x4hC1 ARG 85 HG3 0.20 0.02 0.03 -0.04 1.67 1.89 2x4hC1 ARG 85 HD2 0.07 0.14 -0.11 -0.04 3.22 3.28 2x4hC1 ARG 85 HD3 0.09 0.00 -0.26 -0.04 3.22 3.02 2x4hC1 VAL 86 H -0.02 0.70 -0.02 -0.55 8.24 8.36 2x4hC1 VAL 86 HA 0.06 0.05 0.55 -0.75 4.13 4.03 2x4hC1 VAL 86 HB 0.02 0.09 0.13 -0.04 2.12 2.32 2x4hC1 VAL 86 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 2x4hC1 VAL 86 HG23 0.17 0.02 0.03 -0.04 0.95 1.14 2x4hC1 ILE 87 H -0.07 0.59 -0.13 -0.55 8.25 8.09 2x4hC1 ILE 87 HA 0.02 -0.01 0.46 -0.75 4.18 3.90 2x4hC1 ILE 87 HB -0.18 0.21 0.22 -0.04 1.89 2.10 2x4hC1 ILE 87 HG12 0.07 -0.07 0.03 -0.04 1.49 1.49 2x4hC1 ILE 87 HG13 -0.02 -0.00 0.06 -0.04 1.21 1.21 2x4hC1 ILE 87 HG23 -0.12 -0.03 -0.10 -0.04 0.93 0.64 2x4hC1 ILE 87 HD13 -0.23 0.00 0.00 -0.04 0.88 0.61 2x4hC1 GLU 88 H -0.16 0.53 -0.12 -0.55 8.60 8.31 2x4hC1 GLU 88 HA -0.05 -0.02 0.28 -0.75 4.29 3.74 2x4hC1 GLU 88 HB2 -0.08 0.18 0.17 -0.04 2.09 2.32 2x4hC1 GLU 88 HB3 -0.03 -0.11 -0.03 -0.04 1.99 1.78 2x4hC1 GLU 88 HG2 -0.20 -0.01 -0.11 -0.04 2.34 1.97 2x4hC1 GLU 88 HG3 -0.56 0.34 0.01 -0.04 2.34 2.09 2x4hC1 ILE 89 H -0.01 0.51 -0.25 -0.55 8.25 7.95 2x4hC1 ILE 89 HA 0.00 -0.04 0.49 -0.75 4.18 3.88 2x4hC1 ILE 89 HB 0.03 0.18 0.19 -0.04 1.89 2.24 2x4hC1 ILE 89 HG12 0.01 -0.08 0.07 -0.04 1.49 1.45 2x4hC1 ILE 89 HG13 0.02 0.03 0.11 -0.04 1.21 1.32 2x4hC1 ILE 89 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 2x4hC1 ILE 89 HD13 0.04 0.06 -0.06 -0.04 0.88 0.87 2x4hC1 LEU 90 H 0.03 0.52 -0.06 -0.55 8.37 8.32 2x4hC1 LEU 90 HA 0.06 0.03 0.45 -0.75 4.35 4.14 2x4hC1 LEU 90 HB2 0.08 0.01 0.10 -0.04 1.64 1.79 2x4hC1 LEU 90 HB3 0.06 0.13 0.18 -0.04 1.64 1.97 2x4hC1 LEU 90 HG 0.07 -0.02 -0.27 -0.04 1.64 1.38 2x4hC1 LEU 90 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 2x4hC1 LEU 90 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 2x4hC1 LEU 91 H 0.04 0.55 -0.23 -0.55 8.37 8.18 2x4hC1 LEU 91 HA 0.08 0.01 0.24 -0.75 4.35 3.92 2x4hC1 LEU 91 HB2 0.06 0.10 0.13 -0.04 1.64 1.89 2x4hC1 LEU 91 HB3 0.12 -0.10 0.01 -0.04 1.64 1.62 2x4hC1 LEU 91 HG 0.10 0.27 -0.01 -0.04 1.64 1.96 2x4hC1 LEU 91 HD13 0.22 -0.01 -0.06 -0.04 0.93 1.03 2x4hC1 LEU 91 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.90 2x4hC1 VAL 92 H 0.02 0.61 -0.01 -0.55 8.24 8.31 2x4hC1 VAL 92 HA 0.01 0.24 0.54 -0.75 4.13 4.16 2x4hC1 VAL 92 HB -0.01 0.11 0.20 -0.04 2.12 2.37 2x4hC1 VAL 92 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.83 2x4hC1 VAL 92 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 2x4hC1 ASN 93 H 0.02 0.58 -0.21 -0.55 8.53 8.38 2x4hC1 ASN 93 HA 0.01 -0.01 0.33 -0.75 4.76 4.34 2x4hC1 ASN 93 HB2 0.03 0.10 0.15 -0.04 2.88 3.12 2x4hC1 ASN 93 HB3 0.02 -0.07 0.08 -0.04 2.79 2.78 2x4hC1 ASN 93 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 2x4hC1 ASN 93 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 2x4hC1 ILE 94 H 0.04 0.36 -0.35 -0.55 8.25 7.75 2x4hC1 ILE 94 HA 0.03 0.16 0.90 -0.75 4.18 4.51 2x4hC1 ILE 94 HB 0.04 -0.07 0.17 -0.04 1.89 1.98 2x4hC1 ILE 94 HG12 0.06 0.15 0.07 -0.04 1.49 1.72 2x4hC1 ILE 94 HG13 0.05 -0.05 -0.17 -0.04 1.21 1.00 2x4hC1 ILE 94 HG23 0.05 0.07 -0.02 -0.04 0.93 0.99 2x4hC1 ILE 94 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.80 2x4hC1 GLY 95 H 0.02 0.44 -0.36 -0.55 8.43 7.98 2x4hC1 GLY 95 HA2 0.02 0.00 0.22 -0.51 4.01 3.74 2x4hC1 GLY 95 HA3 0.02 0.08 0.51 -0.51 4.01 4.12 2x4hC1 ILE 96 H 0.04 0.64 0.11 -0.55 8.25 8.50 2x4hC1 ILE 96 HA 0.04 0.06 0.79 -0.75 4.18 4.32 2x4hC1 ILE 96 HB 0.08 0.02 -0.10 -0.04 1.89 1.85 2x4hC1 ILE 96 HG12 0.13 -0.03 -0.08 -0.04 1.49 1.47 2x4hC1 ILE 96 HG13 0.08 0.07 -0.20 -0.04 1.21 1.13 2x4hC1 ILE 96 HG23 0.07 0.00 -0.19 -0.04 0.93 0.78 2x4hC1 ILE 96 HD13 0.20 -0.01 -0.06 -0.04 0.88 0.96 2x4hC1 ASP 97 H -0.00 0.13 0.14 -0.55 8.40 8.11 2x4hC1 ASP 97 HA -0.01 0.13 0.46 -0.75 4.63 4.45 2x4hC1 ASP 97 HB2 -0.01 0.11 0.14 -0.04 2.71 2.90 2x4hC1 ASP 97 HB3 -0.02 0.05 0.18 -0.04 2.70 2.87 2x4hC1 LYS 98 H -0.03 0.19 0.19 -0.55 8.42 8.22 2x4hC1 LYS 98 HA -0.02 0.16 0.12 -0.75 4.32 3.83 2x4hC1 LYS 98 HB2 -0.24 0.00 0.02 -0.04 1.87 1.61 2x4hC1 LYS 98 HB3 -0.10 0.10 0.13 -0.04 1.79 1.87 2x4hC1 LYS 98 HG2 -0.05 -0.04 0.10 -0.04 1.46 1.43 2x4hC1 LYS 98 HG3 -0.00 -0.03 -0.13 -0.04 1.46 1.26 2x4hC1 LYS 98 HD2 -0.45 -0.01 -0.16 -0.04 1.69 1.03 2x4hC1 LYS 98 HD3 -0.17 0.08 -0.01 -0.04 1.68 1.55 2x4hC1 LYS 98 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 2x4hC1 LYS 98 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2x4hC1 GLN 99 H 0.02 0.08 -0.13 -0.55 8.47 7.89 2x4hC1 GLN 99 HA 0.14 0.14 0.59 -0.75 4.36 4.47 2x4hC1 GLN 99 HB2 0.05 0.05 0.08 -0.04 2.15 2.30 2x4hC1 GLN 99 HB3 0.01 -0.03 0.08 -0.04 2.02 2.03 2x4hC1 GLN 99 HG2 -0.01 0.01 -0.12 -0.04 2.40 2.25 2x4hC1 GLN 99 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 2x4hC1 GLN 99 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 2x4hC1 GLN 99 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 2x4hC1 THR 100 H -0.06 0.09 -0.15 -0.55 8.28 7.61 2x4hC1 THR 100 HA -0.22 0.05 0.48 -0.75 4.39 3.94 2x4hC1 THR 100 HB -0.18 0.11 0.04 -0.04 4.32 4.26 2x4hC1 THR 100 HG23 -0.76 0.01 -0.02 -0.04 1.22 0.41 2x4hC1 ALA 101 H -0.04 0.57 -0.28 -0.55 8.40 8.10 2x4hC1 ALA 101 HA 0.06 0.02 0.39 -0.75 4.34 4.06 2x4hC1 ALA 101 HB3 0.03 0.06 -0.04 -0.04 1.41 1.41 2x4hC1 CYS 102 H 0.07 0.46 -0.21 -0.55 8.50 8.28 2x4hC1 CYS 102 HA 0.08 0.03 0.43 -0.75 4.58 4.37 2x4hC1 CYS 102 HB2 0.17 0.07 0.18 -0.04 2.97 3.36 2x4hC1 CYS 102 HB3 0.05 0.09 0.18 -0.04 2.97 3.25 2x4hC1 GLU 103 H 0.00 0.43 -0.14 -0.55 8.60 8.35 2x4hC1 GLU 103 HA 0.06 0.02 0.35 -0.75 4.29 3.96 2x4hC1 GLU 103 HB2 -0.08 0.05 0.16 -0.04 2.09 2.18 2x4hC1 GLU 103 HB3 0.04 -0.02 0.02 -0.04 1.99 1.98 2x4hC1 GLU 103 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 2x4hC1 GLU 103 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 2x4hC1 TYR 104 H 0.06 0.64 -0.09 -0.55 8.29 8.35 2x4hC1 TYR 104 HA 0.12 0.01 0.40 -0.75 4.56 4.34 2x4hC1 TYR 104 HB2 0.09 0.10 0.13 -0.04 3.06 3.34 2x4hC1 TYR 104 HB3 0.22 -0.03 -0.10 -0.04 2.98 3.02 2x4hC1 TYR 104 HD2 0.08 -0.02 -0.07 -0.04 7.15 7.11 2x4hC1 TYR 104 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 2x4hC1 SER 105 H 0.10 0.64 -0.16 -0.55 8.46 8.50 2x4hC1 SER 105 HA -0.53 -0.02 0.44 -0.75 4.49 3.63 2x4hC1 SER 105 HB2 -0.15 0.05 0.11 -0.04 3.95 3.91 2x4hC1 SER 105 HB3 -0.11 0.12 0.19 -0.04 3.93 4.09 2x4hC1 LYS 106 H 0.10 0.46 -0.29 -0.55 8.42 8.13 2x4hC1 LYS 106 HA 0.06 -0.04 0.33 -0.75 4.32 3.92 2x4hC1 LYS 106 HB2 0.07 0.18 0.14 -0.04 1.87 2.22 2x4hC1 LYS 106 HB3 0.03 -0.08 0.07 -0.04 1.79 1.76 2x4hC1 LYS 106 HG2 -0.10 -0.07 0.05 -0.04 1.46 1.29 2x4hC1 LYS 106 HG3 0.09 0.20 0.08 -0.04 1.46 1.78 2x4hC1 LYS 106 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2x4hC1 LYS 106 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 2x4hC1 LYS 106 HE2 -0.15 -0.03 -0.02 -0.04 2.99 2.75 2x4hC1 LYS 106 HE3 -0.25 0.02 -0.02 -0.04 2.99 2.70 2x4hC1 GLN 107 H 0.13 0.43 -0.36 -0.55 8.47 8.12 2x4hC1 GLN 107 HA 0.22 0.02 0.47 -0.75 4.36 4.32 2x4hC1 GLN 107 HB2 0.29 0.20 0.13 -0.04 2.15 2.73 2x4hC1 GLN 107 HB3 0.20 -0.07 0.11 -0.04 2.02 2.22 2x4hC1 GLN 107 HG2 0.14 -0.06 0.04 -0.04 2.40 2.47 2x4hC1 GLN 107 HG3 0.17 0.13 0.07 -0.04 2.39 2.72 2x4hC1 GLN 107 HE21 0.25 -0.06 -0.05 -0.04 6.97 7.07 2x4hC1 GLN 107 HE22 0.22 0.08 -0.11 -0.04 7.69 7.84 2x4hC1 PHE 108 H -0.17 0.33 -0.20 -0.55 8.34 7.74 2x4hC1 PHE 108 HA -0.26 0.09 0.57 -0.75 4.62 4.27 2x4hC1 PHE 108 HB2 -0.12 -0.06 0.09 -0.04 3.15 3.02 2x4hC1 PHE 108 HB3 -0.06 0.08 -0.16 -0.04 3.06 2.88 2x4hC1 PHE 108 HD2 -0.03 -0.03 -0.18 -0.04 7.28 7.00 2x4hC1 PHE 108 HE2 -0.01 -0.02 -0.14 -0.04 7.38 7.17 2x4hC1 PHE 108 HZ -0.00 -0.01 -0.09 -0.04 7.32 7.17 2x4hC1 ASP 109 H -0.40 0.69 0.25 -0.55 8.40 8.39 2x4hC1 ASP 109 HA -0.26 0.04 0.40 -0.75 4.63 4.05 2x4hC1 ASP 109 HB2 -0.14 -0.03 -0.17 -0.04 2.71 2.34 2x4hC1 ASP 109 HB3 -0.25 0.03 0.04 -0.04 2.70 2.49 2x4hC1 TYR 110 H 0.19 0.10 -0.26 -0.55 8.29 7.77 2x4hC1 TYR 110 HA -0.08 0.13 0.32 -0.75 4.56 4.18 2x4hC1 TYR 110 HB2 -0.03 0.25 0.14 -0.04 3.06 3.38 2x4hC1 TYR 110 HB3 -0.10 -0.06 0.05 -0.04 2.98 2.83 2x4hC1 TYR 110 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 2x4hC1 TYR 110 HE2 0.03 0.06 -0.10 -0.04 6.85 6.80 2x4hC1 LEU 111 H -0.39 0.48 -0.44 -0.55 8.37 7.47 2x4hC1 LEU 111 HA -0.13 0.07 0.76 -0.75 4.35 4.30 2x4hC1 LEU 111 HB2 -0.22 0.14 0.10 -0.04 1.64 1.62 2x4hC1 LEU 111 HB3 -0.13 -0.07 0.09 -0.04 1.64 1.50 2x4hC1 LEU 111 HG -1.16 -0.10 -0.21 -0.04 1.64 0.13 2x4hC1 LEU 111 HD13 -0.29 0.00 0.04 -0.04 0.93 0.64 2x4hC1 LEU 111 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 2x4hC1 ILE 112 H -0.02 0.39 -0.09 -0.55 8.25 7.97 2x4hC1 ILE 112 HA 0.04 0.03 0.43 -0.75 4.18 3.93 2x4hC1 ILE 112 HB 0.04 0.08 0.14 -0.04 1.89 2.11 2x4hC1 ILE 112 HG12 0.07 0.15 0.04 -0.04 1.49 1.72 2x4hC1 ILE 112 HG13 0.11 -0.05 -0.01 -0.04 1.21 1.22 2x4hC1 ILE 112 HG23 0.07 0.00 -0.05 -0.04 0.93 0.91 2x4hC1 ILE 112 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.89 2x4hC1 PRO 113 HA 0.04 0.15 0.58 -0.51 4.44 4.71 2x4hC1 PRO 113 HB2 0.02 -0.16 0.04 -0.04 2.28 2.14 2x4hC1 PRO 113 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 2x4hC1 PRO 113 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 2x4hC1 PRO 113 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 2x4hC1 PRO 113 HD2 0.03 0.01 0.26 -0.04 3.68 3.93 2x4hC1 PRO 113 HD3 0.02 0.44 0.37 -0.04 3.65 4.43 2x4hC1 GLU 114 H -0.10 0.19 0.18 -0.55 8.60 8.32 2x4hC1 GLU 114 HA -0.04 0.14 0.29 -0.75 4.29 3.94 2x4hC1 GLU 114 HB2 -0.50 0.10 0.14 -0.04 2.09 1.79 2x4hC1 GLU 114 HB3 -0.16 -0.06 0.14 -0.04 1.99 1.87 2x4hC1 GLU 114 HG2 -0.08 -0.03 -0.29 -0.04 2.34 1.90 2x4hC1 GLU 114 HG3 -0.21 0.04 0.00 -0.04 2.34 2.13 2x4hC1 GLU 115 H -0.02 0.09 -0.15 -0.55 8.60 7.98 2x4hC1 GLU 115 HA 0.01 0.08 0.35 -0.75 4.29 3.97 2x4hC1 GLU 115 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 2x4hC1 GLU 115 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 2x4hC1 GLU 115 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 2x4hC1 GLU 115 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 2x4hC1 ILE 116 H 0.04 0.24 -0.29 -0.55 8.25 7.70 2x4hC1 ILE 116 HA 0.03 0.03 0.33 -0.75 4.18 3.81 2x4hC1 ILE 116 HB 0.06 0.21 0.10 -0.04 1.89 2.21 2x4hC1 ILE 116 HG12 0.01 0.00 0.01 -0.04 1.49 1.46 2x4hC1 ILE 116 HG13 0.02 -0.11 0.02 -0.04 1.21 1.10 2x4hC1 ILE 116 HG23 0.03 0.00 -0.15 -0.04 0.93 0.78 2x4hC1 ILE 116 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 2x4hC1 ILE 117 H 0.12 0.41 -0.11 -0.55 8.25 8.12 2x4hC1 ILE 117 HA 0.08 0.03 0.44 -0.75 4.18 3.98 2x4hC1 ILE 117 HB 0.31 0.05 0.06 -0.04 1.89 2.27 2x4hC1 ILE 117 HG12 0.11 0.05 -0.07 -0.04 1.49 1.54 2x4hC1 ILE 117 HG13 -0.11 0.08 -0.01 -0.04 1.21 1.13 2x4hC1 ILE 117 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.66 2x4hC1 ILE 117 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 2x4hC1 ASP 118 H 0.10 0.66 -0.09 -0.55 8.40 8.52 2x4hC1 ASP 118 HA 0.07 0.04 0.44 -0.75 4.63 4.43 2x4hC1 ASP 118 HB2 0.05 0.07 0.10 -0.04 2.71 2.89 2x4hC1 ASP 118 HB3 0.06 -0.05 0.01 -0.04 2.70 2.67 2x4hC1 LYS 119 H 0.07 0.55 -0.15 -0.55 8.42 8.34 2x4hC1 LYS 119 HA 0.09 0.04 0.56 -0.75 4.32 4.25 2x4hC1 LYS 119 HB2 0.03 0.09 0.16 -0.04 1.87 2.11 2x4hC1 LYS 119 HB3 0.03 -0.04 0.04 -0.04 1.79 1.77 2x4hC1 LYS 119 HG2 0.05 -0.03 0.02 -0.04 1.46 1.46 2x4hC1 LYS 119 HG3 0.04 0.05 0.04 -0.04 1.46 1.55 2x4hC1 LYS 119 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2x4hC1 LYS 119 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 2x4hC1 LYS 119 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.97 2x4hC1 LYS 119 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2x4hC1 LEU 120 H 0.09 0.62 -0.13 -0.55 8.37 8.41 2x4hC1 LEU 120 HA 0.09 0.01 0.41 -0.75 4.35 4.11 2x4hC1 LEU 120 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 2x4hC1 LEU 120 HB3 0.09 0.08 0.12 -0.04 1.64 1.88 2x4hC1 LEU 120 HG 0.10 0.02 -0.17 -0.04 1.64 1.55 2x4hC1 LEU 120 HD13 0.08 -0.02 0.02 -0.04 0.93 0.97 2x4hC1 LEU 120 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.79 2x4hC1 TYR 121 H 0.22 0.55 -0.17 -0.55 8.29 8.35 2x4hC1 TYR 121 HA 0.05 0.04 0.44 -0.75 4.56 4.32 2x4hC1 TYR 121 HB2 0.04 0.07 0.12 -0.04 3.06 3.24 2x4hC1 TYR 121 HB3 0.05 0.12 0.21 -0.04 2.98 3.31 2x4hC1 TYR 121 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 2x4hC1 TYR 121 HE2 0.01 0.12 -0.09 -0.04 6.85 6.84 2x4hC1 ASN 122 H 0.21 0.48 -0.15 -0.55 8.53 8.53 2x4hC1 ASN 122 HA -0.04 -0.02 0.44 -0.75 4.76 4.38 2x4hC1 ASN 122 HB2 0.11 0.11 0.17 -0.04 2.88 3.23 2x4hC1 ASN 122 HB3 0.06 -0.04 0.03 -0.04 2.79 2.80 2x4hC1 ASN 122 HD21 0.10 -0.05 -0.00 -0.04 7.03 7.03 2x4hC1 ASN 122 HD22 0.08 -0.03 0.02 -0.04 7.74 7.76 2x4hC1 TYR 123 H 0.20 0.55 -0.14 -0.55 8.29 8.35 2x4hC1 TYR 123 HA -0.00 -0.02 0.41 -0.75 4.56 4.19 2x4hC1 TYR 123 HB2 0.02 0.02 0.15 -0.04 3.06 3.20 2x4hC1 TYR 123 HB3 0.02 0.10 0.18 -0.04 2.98 3.24 2x4hC1 TYR 123 HD2 0.01 0.02 -0.04 -0.04 7.15 7.09 2x4hC1 TYR 123 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 2x4hC1 LEU 124 H 0.08 0.48 -0.28 -0.55 8.37 8.10 2x4hC1 LEU 124 HA -0.09 0.07 0.59 -0.75 4.35 4.16 2x4hC1 LEU 124 HB2 -0.01 0.07 0.08 -0.04 1.64 1.75 2x4hC1 LEU 124 HB3 -0.01 -0.07 0.14 -0.04 1.64 1.65 2x4hC1 LEU 124 HG 0.18 0.12 0.03 -0.04 1.64 1.94 2x4hC1 LEU 124 HD13 0.07 -0.05 -0.04 -0.04 0.93 0.87 2x4hC1 LEU 124 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 2x4hC1 GLY 125 H -0.10 0.41 -0.47 -0.55 8.43 7.73 2x4hC1 GLY 125 HA2 -0.11 0.01 0.27 -0.51 4.01 3.67 2x4hC1 GLY 125 HA3 -0.10 0.03 0.43 -0.51 4.01 3.86 2x4hC1 LYS 126 H -0.35 0.52 0.08 -0.55 8.42 8.11 2x4hC1 LYS 126 HA -1.53 0.00 0.18 -0.75 4.32 2.22 2x4hC1 LYS 126 HB2 -0.19 0.09 0.00 -0.04 1.87 1.74 2x4hC1 LYS 126 HB3 -0.30 -0.05 0.08 -0.04 1.79 1.48 2x4hC1 LYS 126 HG2 -0.29 -0.02 -0.10 -0.04 1.46 1.01 2x4hC1 LYS 126 HG3 -0.16 -0.02 -0.20 -0.04 1.46 1.04 2x4hC1 LYS 126 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 2x4hC1 LYS 126 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 2x4hC1 LYS 126 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.00 2x4hC1 LYS 126 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2x4hC1 PRO 127 HA -0.04 0.02 0.24 -0.51 4.44 4.15 2x4hC1 PRO 127 HB2 0.03 0.01 -0.12 -0.04 2.28 2.15 2x4hC1 PRO 127 HB3 -0.02 0.07 0.03 -0.04 2.02 2.07 2x4hC1 PRO 127 HG2 0.06 -0.02 -0.04 -0.04 2.03 1.99 2x4hC1 PRO 127 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.01 2x4hC1 PRO 127 HD2 -0.49 0.02 0.07 -0.04 3.68 3.24 2x4hC1 PRO 127 HD3 -0.19 0.19 -0.28 -0.04 3.65 3.33 2x4hC1 SER 128 H 0.05 0.08 0.18 -0.55 8.46 8.23 2x4hC1 SER 128 HA -0.02 0.23 0.65 -0.75 4.49 4.60 2x4hC1 SER 128 HB2 0.19 -0.03 0.07 -0.04 3.95 4.14 2x4hC1 SER 128 HB3 -0.19 -0.05 0.03 -0.04 3.93 3.67 2x4hC1 TYR 129 H 0.15 0.19 0.00 -0.55 8.29 8.08 2x4hC1 TYR 129 HA 0.05 0.26 0.78 -0.75 4.56 4.89 2x4hC1 TYR 129 HB2 0.02 -0.04 -0.06 -0.04 3.06 2.93 2x4hC1 TYR 129 HB3 0.03 -0.02 -0.16 -0.04 2.98 2.79 2x4hC1 TYR 129 HD2 0.03 -0.07 -0.49 -0.04 7.15 6.57 2x4hC1 TYR 129 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 2x4hC1 CYS 130 H 0.16 0.55 0.20 -0.55 8.50 8.86 2x4hC1 CYS 130 HA 0.06 0.23 0.52 -0.75 4.58 4.64 2x4hC1 CYS 130 HB2 0.09 0.07 0.17 -0.04 2.97 3.25 2x4hC1 CYS 130 HB3 0.10 0.10 0.07 -0.04 2.97 3.20 2x4hC1 PRO 131 HA -0.06 0.17 0.46 -0.51 4.44 4.50 2x4hC1 PRO 131 HB2 -0.34 -0.03 -0.02 -0.04 2.28 1.85 2x4hC1 PRO 131 HB3 -0.12 0.05 0.12 -0.04 2.02 2.03 2x4hC1 PRO 131 HG2 -0.07 0.06 -0.03 -0.04 2.03 1.95 2x4hC1 PRO 131 HG3 -0.04 0.11 0.03 -0.04 2.03 2.09 2x4hC1 PRO 131 HD2 0.01 0.06 0.14 -0.04 3.68 3.84 2x4hC1 PRO 131 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 2x4hC1 HIS 132 H 0.03 0.05 -0.34 -0.55 8.41 7.60 2x4hC1 HIS 132 HA 0.02 0.17 0.71 -0.75 4.63 4.78 2x4hC1 HIS 132 HB2 0.06 -0.03 -0.04 -0.04 3.26 3.21 2x4hC1 HIS 132 HB3 0.04 0.04 0.08 -0.04 3.20 3.31 2x4hC1 HIS 132 HD2 0.02 0.02 -0.04 -0.04 6.97 6.92 2x4hC1 HIS 132 HE1 0.02 0.06 -0.00 -0.04 7.75 7.79 2x4hC1 GLY 133 H 0.07 0.47 -0.37 -0.55 8.43 8.06 2x4hC1 GLY 133 HA2 0.03 0.08 0.20 -0.51 4.01 3.80 2x4hC1 GLY 133 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 2x4hC1 LEU 134 H 0.20 -0.04 -0.09 -0.55 8.37 7.89 2x4hC1 LEU 134 HA 0.21 0.22 0.90 -0.75 4.35 4.92 2x4hC1 LEU 134 HB2 0.14 -0.06 -0.01 -0.04 1.64 1.66 2x4hC1 LEU 134 HB3 0.10 0.05 0.04 -0.04 1.64 1.78 2x4hC1 LEU 134 HG 0.14 -0.01 -0.42 -0.04 1.64 1.30 2x4hC1 LEU 134 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 2x4hC1 LEU 134 HD23 0.08 0.04 -0.09 -0.04 0.89 0.88 2x4hC1 GLU 135 H 0.08 0.09 0.12 -0.55 8.60 8.35 2x4hC1 GLU 135 HA -0.43 0.23 0.38 -0.75 4.29 3.71 2x4hC1 GLU 135 HB2 -0.03 -0.08 0.11 -0.04 2.09 2.05 2x4hC1 GLU 135 HB3 -0.09 0.02 -0.23 -0.04 1.99 1.64 2x4hC1 GLU 135 HG2 -0.38 0.12 0.02 -0.04 2.34 2.06 2x4hC1 GLU 135 HG3 -0.40 -0.03 0.01 -0.04 2.34 1.88 2x4hC1 ILE 136 H -0.18 0.68 0.20 -0.55 8.25 8.40 2x4hC1 ILE 136 HA 0.00 0.10 0.73 -0.75 4.18 4.27 2x4hC1 ILE 136 HB 0.06 0.13 -0.01 -0.04 1.89 2.02 2x4hC1 ILE 136 HG12 0.05 -0.05 -0.23 -0.04 1.49 1.22 2x4hC1 ILE 136 HG13 0.03 -0.08 -0.42 -0.04 1.21 0.70 2x4hC1 ILE 136 HG23 0.12 0.04 -0.11 -0.04 0.93 0.94 2x4hC1 ILE 136 HD13 0.09 -0.01 -0.48 -0.04 0.88 0.43 2x4hC1 PRO 137 HA -0.03 0.02 0.45 -0.51 4.44 4.37 2x4hC1 PRO 137 HB2 -0.04 0.05 -0.06 -0.04 2.28 2.19 2x4hC1 PRO 137 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 2x4hC1 PRO 137 HG2 0.01 0.03 0.13 -0.04 2.03 2.15 2x4hC1 PRO 137 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 2x4hC1 PRO 137 HD2 -0.02 0.04 0.08 -0.04 3.68 3.74 2x4hC1 PRO 137 HD3 -0.00 0.32 0.06 -0.04 3.65 3.98 2x4hC1 LEU 138 H -0.04 0.06 0.03 -0.55 8.37 7.87 2x4hC1 LEU 138 HA -0.15 0.22 0.16 -0.75 4.35 3.83 2x4hC1 LEU 138 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.61 2x4hC1 LEU 138 HB3 -0.04 -0.00 0.05 -0.04 1.64 1.61 2x4hC1 LEU 138 HG 0.07 0.03 0.00 -0.04 1.64 1.69 2x4hC1 LEU 138 HD13 0.06 0.03 -0.06 -0.04 0.93 0.92 2x4hC1 LEU 138 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86