============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 9 1.000 32.001 -6.301 26.298 -99.200 -91.000 TYR 19 0.840 26.574 -12.796 25.729 -99.200 -91.000 TYR 20 0.840 32.320 -17.136 17.464 -99.200 -91.000 PHE 34 1.000 23.129 -14.207 20.298 -99.200 -91.000 TYR 37 0.840 16.340 -2.958 25.449 -99.200 -91.000 PHE 41 1.000 22.987 -1.284 11.203 -99.200 -91.000 TYR 45 0.840 23.231 -10.467 16.256 -99.200 -91.000 PHE 53 1.000 26.414 -19.344 9.837 -99.200 -91.000 HIS 55 0.900 18.132 -14.109 10.073 -99.200 -91.000 TYR 57 0.840 11.232 -9.525 12.233 -99.200 -91.000 PHE 67 1.000 23.211 -12.218 4.531 -99.200 -91.000 HIS 74 0.900 39.505 -16.844 9.070 -99.200 -91.000 HIS 85 0.900 32.187 2.854 18.049 -99.200 -91.000 TYR 86 0.840 35.995 2.720 20.690 -99.200 -91.000 TYR 89 0.840 37.250 0.511 9.023 -99.200 -91.000 HIS 92 0.900 46.026 0.786 -0.093 -99.200 -91.000 PHE 108 1.000 23.974 3.543 0.093 -99.200 -91.000 TYR 112 0.840 34.625 -3.910 -8.953 -99.200 -91.000 PHE 113 1.000 26.450 -5.339 -2.773 -99.200 -91.000 TYR 115 0.840 28.427 -3.798 -13.087 -99.200 -91.000 TYR 120 0.840 21.737 -14.204 -4.642 -99.200 -91.000 TYR 135 0.840 23.706 -8.682 7.602 -99.200 -91.000 PHE 158 1.000 17.737 -8.537 -5.470 -99.200 -91.000 TYR 169 0.840 19.574 -4.486 -10.394 -99.200 -91.000 TYR 183 0.840 26.218 7.805 4.390 -99.200 -91.000 TYR 184 0.840 28.257 8.746 -0.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hl6A1 ASP 2 HA 0.05 -0.04 0.08 -0.75 4.63 3.97 3hl6A1 ASP 2 HB2 0.04 -0.01 -0.01 -0.04 2.71 2.69 3hl6A1 ASP 2 HB3 0.05 -0.01 0.07 -0.04 2.70 2.77 3hl6A1 ILE 3 H 0.04 0.26 -0.03 -0.55 8.25 7.97 3hl6A1 ILE 3 HA 0.09 0.16 0.44 -0.75 4.18 4.12 3hl6A1 ILE 3 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 3hl6A1 ILE 3 HG12 0.05 0.02 -0.02 -0.04 1.49 1.49 3hl6A1 ILE 3 HG13 0.05 0.00 -0.38 -0.04 1.21 0.84 3hl6A1 ILE 3 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.69 3hl6A1 ILE 3 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 3hl6A1 GLU 4 H 0.11 0.29 -0.02 -0.55 8.60 8.44 3hl6A1 GLU 4 HA 0.06 0.04 0.62 -0.75 4.29 4.26 3hl6A1 GLU 4 HB2 0.12 0.15 0.20 -0.04 2.09 2.51 3hl6A1 GLU 4 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 3hl6A1 GLU 4 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 3hl6A1 GLU 4 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 3hl6A1 THR 5 H 0.05 0.18 0.20 -0.55 8.28 8.16 3hl6A1 THR 5 HA 0.11 0.22 1.06 -0.75 4.39 5.02 3hl6A1 THR 5 HB 0.06 -0.03 0.13 -0.04 4.32 4.44 3hl6A1 THR 5 HG23 0.15 -0.03 -0.23 -0.04 1.22 1.08 3hl6A1 ILE 6 H 0.07 0.84 0.40 -0.55 8.25 9.01 3hl6A1 ILE 6 HA -0.05 0.19 0.97 -0.75 4.18 4.54 3hl6A1 ILE 6 HB -0.26 -0.02 -0.01 -0.04 1.89 1.57 3hl6A1 ILE 6 HG12 -0.19 -0.03 -0.32 -0.04 1.49 0.91 3hl6A1 ILE 6 HG13 -0.63 0.01 -0.12 -0.04 1.21 0.43 3hl6A1 ILE 6 HG23 -0.42 0.02 -0.07 -0.04 0.93 0.43 3hl6A1 ILE 6 HD13 -0.08 0.08 -0.08 -0.04 0.88 0.76 3hl6A1 VAL 7 H -0.03 0.21 0.15 -0.55 8.24 8.01 3hl6A1 VAL 7 HA 0.09 0.03 0.59 -0.75 4.13 4.09 3hl6A1 VAL 7 HB -0.03 0.01 0.09 -0.04 2.12 2.14 3hl6A1 VAL 7 HG13 -0.02 0.05 -0.07 -0.04 0.97 0.89 3hl6A1 VAL 7 HG23 -0.14 0.01 -0.05 -0.04 0.95 0.73 3hl6A1 ASN 8 H 0.11 0.17 0.16 -0.55 8.53 8.43 3hl6A1 ASN 8 HA 0.09 -0.08 0.38 -0.75 4.76 4.39 3hl6A1 ASN 8 HB2 0.08 0.02 0.11 -0.04 2.88 3.05 3hl6A1 ASN 8 HB3 0.08 0.09 -0.01 -0.04 2.79 2.91 3hl6A1 ASN 8 HD21 0.07 0.04 -0.04 -0.04 7.03 7.06 3hl6A1 ASN 8 HD22 0.07 0.01 -0.01 -0.04 7.74 7.78 3hl6A1 GLU 9 H 0.16 0.00 0.22 -0.55 8.60 8.44 3hl6A1 GLU 9 HA -0.10 0.23 0.84 -0.75 4.29 4.50 3hl6A1 GLU 9 HB2 0.12 -0.07 0.07 -0.04 2.09 2.17 3hl6A1 GLU 9 HB3 -0.30 -0.00 0.14 -0.04 1.99 1.79 3hl6A1 GLU 9 HG2 0.00 0.03 -0.05 -0.04 2.34 2.28 3hl6A1 GLU 9 HG3 0.09 0.24 0.00 -0.04 2.34 2.63 3hl6A1 PHE 10 H 0.18 0.14 0.05 -0.55 8.34 8.16 3hl6A1 PHE 10 HA 0.03 0.23 0.77 -0.75 4.62 4.90 3hl6A1 PHE 10 HB2 0.03 0.05 0.06 -0.04 3.15 3.25 3hl6A1 PHE 10 HB3 0.04 -0.04 0.13 -0.04 3.06 3.15 3hl6A1 PHE 10 HD2 0.05 -0.09 -0.11 -0.04 7.28 7.08 3hl6A1 PHE 10 HE2 0.04 0.01 -0.06 -0.04 7.38 7.34 3hl6A1 PHE 10 HZ 0.01 0.02 -0.04 -0.04 7.32 7.26 3hl6A1 GLU 11 H 0.19 0.17 0.13 -0.55 8.60 8.54 3hl6A1 GLU 11 HA 0.07 0.13 0.49 -0.75 4.29 4.22 3hl6A1 GLU 11 HB2 0.13 0.03 0.12 -0.04 2.09 2.34 3hl6A1 GLU 11 HB3 0.20 -0.03 0.13 -0.04 1.99 2.24 3hl6A1 GLU 11 HG2 -0.13 -0.01 -0.16 -0.04 2.34 2.01 3hl6A1 GLU 11 HG3 0.05 0.01 0.13 -0.04 2.34 2.49 3hl6A1 THR 12 H 0.11 0.01 -0.49 -0.55 8.28 7.35 3hl6A1 THR 12 HA -0.14 0.32 0.94 -0.75 4.39 4.76 3hl6A1 THR 12 HB -0.15 0.04 0.07 -0.04 4.32 4.23 3hl6A1 THR 12 HG23 -0.56 0.05 -0.09 -0.04 1.22 0.57 3hl6A1 ARG 13 H -0.01 0.38 0.17 -0.55 8.46 8.45 3hl6A1 ARG 13 HA 0.06 0.00 0.59 -0.75 4.34 4.23 3hl6A1 ARG 13 HB2 0.05 0.29 0.21 -0.04 1.90 2.41 3hl6A1 ARG 13 HB3 0.06 -0.05 0.04 -0.04 1.80 1.81 3hl6A1 ARG 13 HG2 0.08 -0.06 0.03 -0.04 1.67 1.68 3hl6A1 ARG 13 HG3 0.06 0.05 0.05 -0.04 1.67 1.79 3hl6A1 ARG 13 HD2 0.14 -0.07 0.05 -0.04 3.22 3.30 3hl6A1 ARG 13 HD3 0.10 0.05 0.07 -0.04 3.22 3.40 3hl6A1 ALA 14 H -0.02 0.43 -0.05 -0.55 8.40 8.22 3hl6A1 ALA 14 HA -0.02 0.05 0.31 -0.75 4.34 3.93 3hl6A1 ALA 14 HB3 -0.03 0.05 -0.12 -0.04 1.41 1.27 3hl6A1 GLY 15 H -0.06 0.09 -0.50 -0.55 8.43 7.42 3hl6A1 GLY 15 HA2 -0.26 0.05 0.26 -0.51 4.01 3.55 3hl6A1 GLY 15 HA3 -0.31 0.04 0.21 -0.51 4.01 3.44 3hl6A1 THR 16 H 0.05 0.31 -0.10 -0.55 8.28 7.99 3hl6A1 THR 16 HA 0.32 0.05 0.37 -0.75 4.39 4.38 3hl6A1 THR 16 HB 0.10 0.08 0.13 -0.04 4.32 4.60 3hl6A1 THR 16 HG23 0.15 0.02 -0.16 -0.04 1.22 1.20 3hl6A1 LEU 17 H 0.02 0.72 -0.07 -0.55 8.37 8.48 3hl6A1 LEU 17 HA 0.07 -0.00 0.30 -0.75 4.35 3.97 3hl6A1 LEU 17 HB2 -0.02 0.15 0.10 -0.04 1.64 1.82 3hl6A1 LEU 17 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.47 3hl6A1 LEU 17 HG -0.10 0.00 -0.10 -0.04 1.64 1.40 3hl6A1 LEU 17 HD13 -0.56 -0.01 -0.11 -0.04 0.93 0.21 3hl6A1 LEU 17 HD23 -0.14 -0.02 -0.10 -0.04 0.89 0.58 3hl6A1 LEU 18 H -0.02 0.47 -0.36 -0.55 8.37 7.91 3hl6A1 LEU 18 HA 0.12 -0.01 0.26 -0.75 4.35 3.97 3hl6A1 LEU 18 HB2 -0.09 0.13 0.10 -0.04 1.64 1.74 3hl6A1 LEU 18 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.48 3hl6A1 LEU 18 HG -0.01 -0.02 -0.05 -0.04 1.64 1.52 3hl6A1 LEU 18 HD13 -0.04 -0.00 -0.22 -0.04 0.93 0.63 3hl6A1 LEU 18 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 3hl6A1 ARG 19 H -0.04 0.51 -0.07 -0.55 8.46 8.31 3hl6A1 ARG 19 HA -0.05 0.02 0.46 -0.75 4.34 4.02 3hl6A1 ARG 19 HB2 0.00 -0.01 0.10 -0.04 1.90 1.95 3hl6A1 ARG 19 HB3 0.17 0.08 0.11 -0.04 1.80 2.12 3hl6A1 ARG 19 HG2 -0.34 -0.01 -0.18 -0.04 1.67 1.10 3hl6A1 ARG 19 HG3 -0.05 -0.03 0.06 -0.04 1.67 1.61 3hl6A1 ARG 19 HD2 0.38 -0.01 -0.01 -0.04 3.22 3.54 3hl6A1 ARG 19 HD3 0.13 -0.00 -0.04 -0.04 3.22 3.26 3hl6A1 TYR 20 H 0.23 0.46 -0.40 -0.55 8.29 8.04 3hl6A1 TYR 20 HA -0.05 0.10 0.56 -0.75 4.56 4.42 3hl6A1 TYR 20 HB2 -0.07 0.08 0.00 -0.04 3.06 3.04 3hl6A1 TYR 20 HB3 -0.27 -0.03 -0.10 -0.04 2.98 2.54 3hl6A1 TYR 20 HD2 -0.12 0.15 -0.07 -0.04 7.15 7.07 3hl6A1 TYR 20 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 3hl6A1 TYR 21 H 0.25 0.59 -0.03 -0.55 8.29 8.55 3hl6A1 TYR 21 HA 0.10 0.02 0.21 -0.75 4.56 4.14 3hl6A1 TYR 21 HB2 0.08 0.02 -0.00 -0.04 3.06 3.12 3hl6A1 TYR 21 HB3 0.03 0.06 0.13 -0.04 2.98 3.16 3hl6A1 TYR 21 HD2 0.04 0.01 -0.16 -0.04 7.15 7.00 3hl6A1 TYR 21 HE2 0.01 0.01 -0.37 -0.04 6.85 6.46 3hl6A1 THR 22 H -0.00 0.48 -0.22 -0.55 8.28 7.99 3hl6A1 THR 22 HA -0.40 0.05 0.28 -0.75 4.39 3.56 3hl6A1 THR 22 HB -0.12 -0.03 0.06 -0.04 4.32 4.19 3hl6A1 THR 22 HG23 0.05 0.13 0.05 -0.04 1.22 1.41 3hl6A1 GLY 23 H -0.11 0.22 -0.51 -0.55 8.43 7.48 3hl6A1 GLY 23 HA2 -0.11 0.02 0.59 -0.51 4.01 4.00 3hl6A1 GLY 23 HA3 -0.17 0.09 0.30 -0.51 4.01 3.72 3hl6A1 LEU 24 H -0.06 0.66 -0.21 -0.55 8.37 8.21 3hl6A1 LEU 24 HA -0.03 0.12 0.76 -0.75 4.35 4.45 3hl6A1 LEU 24 HB2 0.07 0.09 -0.02 -0.04 1.64 1.73 3hl6A1 LEU 24 HB3 0.05 -0.08 0.09 -0.04 1.64 1.66 3hl6A1 LEU 24 HG 0.01 0.02 -0.12 -0.04 1.64 1.51 3hl6A1 LEU 24 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.73 3hl6A1 LEU 24 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 3hl6A1 LEU 25 H -0.14 0.28 -0.50 -0.55 8.37 7.46 3hl6A1 LEU 25 HA -0.11 0.02 0.27 -0.75 4.35 3.78 3hl6A1 LEU 25 HB2 -0.17 0.14 0.11 -0.04 1.64 1.68 3hl6A1 LEU 25 HB3 -0.11 -0.03 -0.03 -0.04 1.64 1.42 3hl6A1 LEU 25 HG -0.64 0.13 -0.05 -0.04 1.64 1.04 3hl6A1 LEU 25 HD13 -0.20 -0.01 -0.00 -0.04 0.93 0.67 3hl6A1 LEU 25 HD23 -0.20 0.00 -0.02 -0.04 0.89 0.63 3hl6A1 GLU 26 H -0.05 0.18 -0.16 -0.55 8.60 8.02 3hl6A1 GLU 26 HA -0.02 0.04 0.42 -0.75 4.29 3.99 3hl6A1 GLU 26 HB2 -0.03 0.03 0.09 -0.04 2.09 2.13 3hl6A1 GLU 26 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 3hl6A1 GLU 26 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.16 3hl6A1 GLU 26 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3hl6A1 ARG 27 H -0.00 0.15 -0.20 -0.55 8.46 7.85 3hl6A1 ARG 27 HA 0.02 0.04 0.43 -0.75 4.34 4.08 3hl6A1 ARG 27 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 3hl6A1 ARG 27 HB3 0.04 0.10 -0.09 -0.04 1.80 1.81 3hl6A1 ARG 27 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 3hl6A1 ARG 27 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 3hl6A1 ARG 27 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hl6A1 ARG 27 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hl6A1 SER 28 H 0.03 0.39 -0.30 -0.55 8.46 8.03 3hl6A1 SER 28 HA 0.08 0.45 0.24 -0.75 4.49 4.49 3hl6A1 SER 28 HB2 0.12 -0.10 -0.27 -0.04 3.95 3.66 3hl6A1 SER 28 HB3 0.09 0.15 -0.01 -0.04 3.93 4.12 3hl6A1 LYS 29 H 0.03 0.29 -0.26 -0.55 8.42 7.92 3hl6A1 LYS 29 HA 0.05 -0.04 0.67 -0.75 4.32 4.24 3hl6A1 LYS 29 HB2 0.02 0.12 0.13 -0.04 1.87 2.09 3hl6A1 LYS 29 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 3hl6A1 LYS 29 HG2 0.04 -0.08 -0.01 -0.04 1.46 1.36 3hl6A1 LYS 29 HG3 0.03 0.13 0.07 -0.04 1.46 1.64 3hl6A1 LYS 29 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 3hl6A1 LYS 29 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 3hl6A1 LYS 29 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3hl6A1 LYS 29 HE3 0.01 0.10 0.08 -0.04 2.99 3.14 3hl6A1 VAL 30 H 0.03 0.23 -0.09 -0.55 8.24 7.85 3hl6A1 VAL 30 HA 0.02 0.04 0.51 -0.75 4.13 3.95 3hl6A1 VAL 30 HB 0.02 0.06 0.15 -0.04 2.12 2.31 3hl6A1 VAL 30 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 3hl6A1 VAL 30 HG23 0.01 -0.03 0.03 -0.04 0.95 0.93 3hl6A1 GLN 31 H 0.04 0.18 -0.68 -0.55 8.47 7.46 3hl6A1 GLN 31 HA 0.04 0.01 0.57 -0.75 4.36 4.22 3hl6A1 GLN 31 HB2 0.03 0.01 -0.22 -0.04 2.15 1.93 3hl6A1 GLN 31 HB3 0.04 0.01 -0.08 -0.04 2.02 1.95 3hl6A1 GLN 31 HG2 0.04 -0.14 0.01 -0.04 2.40 2.28 3hl6A1 GLN 31 HG3 0.05 0.33 0.08 -0.04 2.39 2.81 3hl6A1 GLN 31 HE21 0.03 -0.08 0.05 -0.04 6.97 6.92 3hl6A1 GLN 31 HE22 0.04 0.02 0.05 -0.04 7.69 7.76 3hl6A1 PRO 32 HA 0.09 0.25 0.88 -0.51 4.44 5.16 3hl6A1 PRO 32 HB2 0.06 -0.01 -0.02 -0.04 2.28 2.27 3hl6A1 PRO 32 HB3 0.06 -0.01 0.14 -0.04 2.02 2.16 3hl6A1 PRO 32 HG2 0.03 0.00 0.07 -0.04 2.03 2.09 3hl6A1 PRO 32 HG3 0.04 0.03 0.09 -0.04 2.03 2.14 3hl6A1 PRO 32 HD2 0.04 0.08 0.21 -0.04 3.68 3.96 3hl6A1 PRO 32 HD3 0.04 0.13 0.07 -0.04 3.65 3.84 3hl6A1 CYS 33 H 0.12 0.18 0.17 -0.55 8.50 8.42 3hl6A1 CYS 33 HA 0.14 0.09 0.80 -0.75 4.58 4.85 3hl6A1 CYS 33 HB2 0.16 0.27 -0.09 -0.04 2.97 3.26 3hl6A1 CYS 33 HB3 0.26 -0.18 -0.04 -0.04 2.97 2.97 3hl6A1 CYS 34 H 0.22 0.22 0.20 -0.55 8.50 8.60 3hl6A1 CYS 34 HA 0.16 0.42 1.30 -0.75 4.58 5.71 3hl6A1 CYS 34 HB2 0.11 -0.10 -0.25 -0.04 2.97 2.69 3hl6A1 CYS 34 HB3 0.12 0.15 0.09 -0.04 2.97 3.28 3hl6A1 PHE 35 H -0.07 0.46 0.42 -0.55 8.34 8.60 3hl6A1 PHE 35 HA 0.06 0.17 0.60 -0.75 4.62 4.70 3hl6A1 PHE 35 HB2 -0.00 -0.07 0.08 -0.04 3.15 3.12 3hl6A1 PHE 35 HB3 0.03 0.16 -0.17 -0.04 3.06 3.04 3hl6A1 PHE 35 HD2 -0.01 -0.04 -0.44 -0.04 7.28 6.76 3hl6A1 PHE 35 HE2 -0.12 -0.03 -0.27 -0.04 7.38 6.92 3hl6A1 PHE 35 HZ -0.01 -0.02 -0.22 -0.04 7.32 7.03 3hl6A1 LYS 36 H 0.34 0.39 0.33 -0.55 8.42 8.93 3hl6A1 LYS 36 HA 0.23 0.19 0.87 -0.75 4.32 4.85 3hl6A1 LYS 36 HB2 0.10 0.09 -0.08 -0.04 1.87 1.94 3hl6A1 LYS 36 HB3 0.10 -0.03 -0.15 -0.04 1.79 1.66 3hl6A1 LYS 36 HG2 0.02 0.21 0.08 -0.04 1.46 1.74 3hl6A1 LYS 36 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.26 3hl6A1 LYS 36 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.53 3hl6A1 LYS 36 HD3 -0.05 0.00 -0.08 -0.04 1.68 1.51 3hl6A1 LYS 36 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 3hl6A1 LYS 36 HE3 0.06 -0.04 -0.14 -0.04 2.99 2.83 3hl6A1 LEU 37 H 0.27 0.19 0.18 -0.55 8.37 8.46 3hl6A1 LEU 37 HA 0.12 0.40 1.05 -0.75 4.35 5.16 3hl6A1 LEU 37 HB2 0.16 -0.08 0.13 -0.04 1.64 1.81 3hl6A1 LEU 37 HB3 0.10 0.06 0.03 -0.04 1.64 1.79 3hl6A1 LEU 37 HG 0.03 -0.02 -0.09 -0.04 1.64 1.51 3hl6A1 LEU 37 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 3hl6A1 LEU 37 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 3hl6A1 TYR 38 H 0.20 0.63 0.19 -0.55 8.29 8.75 3hl6A1 TYR 38 HA 0.02 0.03 0.52 -0.75 4.56 4.38 3hl6A1 TYR 38 HB2 0.01 0.05 -0.01 -0.04 3.06 3.07 3hl6A1 TYR 38 HB3 0.02 -0.12 0.16 -0.04 2.98 3.00 3hl6A1 TYR 38 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.05 3hl6A1 TYR 38 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 3hl6A1 ASN 39 H -0.26 0.18 0.23 -0.55 8.53 8.13 3hl6A1 ASN 39 HA -0.24 0.06 0.31 -0.75 4.76 4.14 3hl6A1 ASN 39 HB2 -0.38 0.01 -0.57 -0.04 2.88 1.90 3hl6A1 ASN 39 HB3 -0.13 0.01 0.14 -0.04 2.79 2.77 3hl6A1 ASN 39 HD21 -0.21 0.01 -0.02 -0.04 7.03 6.77 3hl6A1 ASN 39 HD22 -0.24 -0.00 -0.07 -0.04 7.74 7.39 3hl6A1 ASP 40 H 0.01 0.29 -0.56 -0.55 8.40 7.59 3hl6A1 ASP 40 HA 0.07 0.12 0.62 -0.75 4.63 4.68 3hl6A1 ASP 40 HB2 0.12 0.12 0.16 -0.04 2.71 3.07 3hl6A1 ASP 40 HB3 0.06 -0.02 0.21 -0.04 2.70 2.91 3hl6A1 PRO 41 HA -0.11 0.13 0.42 -0.51 4.44 4.37 3hl6A1 PRO 41 HB2 -0.36 0.04 0.08 -0.04 2.28 1.99 3hl6A1 PRO 41 HB3 -0.13 0.03 0.17 -0.04 2.02 2.05 3hl6A1 PRO 41 HG2 0.01 0.07 0.08 -0.04 2.03 2.16 3hl6A1 PRO 41 HG3 -0.01 -0.01 0.18 -0.04 2.03 2.15 3hl6A1 PRO 41 HD2 0.12 0.01 0.29 -0.04 3.68 4.06 3hl6A1 PRO 41 HD3 0.02 0.28 0.38 -0.04 3.65 4.28 3hl6A1 PHE 42 H 0.16 -0.07 -0.52 -0.55 8.34 7.35 3hl6A1 PHE 42 HA -0.05 0.28 0.88 -0.75 4.62 4.97 3hl6A1 PHE 42 HB2 -0.06 -0.08 -0.07 -0.04 3.15 2.90 3hl6A1 PHE 42 HB3 -0.14 0.01 -0.00 -0.04 3.06 2.88 3hl6A1 PHE 42 HD2 -0.09 -0.00 -0.05 -0.04 7.28 7.09 3hl6A1 PHE 42 HE2 -0.07 0.13 -0.16 -0.04 7.38 7.23 3hl6A1 PHE 42 HZ -0.05 -0.06 -0.09 -0.04 7.32 7.07 3hl6A1 ASP 43 H 0.07 0.15 -0.15 -0.55 8.40 7.92 3hl6A1 ASP 43 HA 0.02 0.07 0.31 -0.75 4.63 4.27 3hl6A1 ASP 43 HB2 0.03 0.02 -0.37 -0.04 2.71 2.35 3hl6A1 ASP 43 HB3 0.09 0.03 0.11 -0.04 2.70 2.89 3hl6A1 MET 44 H 0.00 -0.08 -0.25 -0.55 8.47 7.60 3hl6A1 MET 44 HA -0.15 0.20 0.67 -0.75 4.52 4.49 3hl6A1 MET 44 HB2 -0.58 -0.10 -0.01 -0.04 2.15 1.42 3hl6A1 MET 44 HB3 -0.67 0.06 -0.11 -0.04 2.03 1.27 3hl6A1 MET 44 HG2 -0.11 0.07 -0.22 -0.04 2.63 2.32 3hl6A1 MET 44 HG3 -0.03 -0.14 -0.20 -0.04 2.56 2.16 3hl6A1 MET 44 HE3 -0.51 0.01 -0.09 -0.04 2.10 1.47 3hl6A1 VAL 45 H -0.31 0.48 0.38 -0.55 8.24 8.24 3hl6A1 VAL 45 HA -0.22 0.20 0.88 -0.75 4.13 4.25 3hl6A1 VAL 45 HB -0.62 -0.01 0.11 -0.04 2.12 1.55 3hl6A1 VAL 45 HG13 -0.08 0.00 -0.12 -0.04 0.97 0.73 3hl6A1 VAL 45 HG23 0.01 0.00 0.00 -0.04 0.95 0.93 3hl6A1 TYR 46 H -0.20 0.57 0.33 -0.55 8.29 8.44 3hl6A1 TYR 46 HA -0.19 0.19 0.90 -0.75 4.56 4.70 3hl6A1 TYR 46 HB2 -1.34 0.04 0.02 -0.04 3.06 1.74 3hl6A1 TYR 46 HB3 -0.74 -0.01 -0.12 -0.04 2.98 2.08 3hl6A1 TYR 46 HD2 -0.19 0.12 -0.10 -0.04 7.15 6.94 3hl6A1 TYR 46 HE2 -0.01 -0.07 -0.06 -0.04 6.85 6.67 3hl6A1 VAL 47 H 0.11 0.69 0.31 -0.55 8.24 8.80 3hl6A1 VAL 47 HA 0.11 0.46 1.29 -0.75 4.13 5.23 3hl6A1 VAL 47 HB 0.16 -0.11 0.06 -0.04 2.12 2.19 3hl6A1 VAL 47 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 3hl6A1 VAL 47 HG23 0.08 0.01 -0.24 -0.04 0.95 0.76 3hl6A1 MET 48 H 0.26 0.47 0.20 -0.55 8.47 8.85 3hl6A1 MET 48 HA 0.28 0.31 1.07 -0.75 4.52 5.43 3hl6A1 MET 48 HB2 0.26 -0.03 0.08 -0.04 2.15 2.42 3hl6A1 MET 48 HB3 0.22 -0.01 -0.09 -0.04 2.03 2.12 3hl6A1 MET 48 HG2 0.36 -0.02 -0.13 -0.04 2.63 2.79 3hl6A1 MET 48 HG3 0.49 -0.03 -0.18 -0.04 2.56 2.79 3hl6A1 MET 48 HE3 0.18 0.06 -0.31 -0.04 2.10 1.99 3hl6A1 MET 49 H 0.29 0.56 0.11 -0.55 8.47 8.88 3hl6A1 MET 49 HA 0.13 0.29 0.83 -0.75 4.52 5.02 3hl6A1 MET 49 HB2 0.10 0.02 -0.15 -0.04 2.15 2.07 3hl6A1 MET 49 HB3 0.16 -0.04 -0.00 -0.04 2.03 2.11 3hl6A1 MET 49 HG2 0.04 -0.05 -0.13 -0.04 2.63 2.45 3hl6A1 MET 49 HG3 0.07 0.09 -0.09 -0.04 2.56 2.59 3hl6A1 MET 49 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 3hl6A1 ASN 50 H 0.10 0.58 -0.02 -0.55 8.53 8.65 3hl6A1 ASN 50 HA 0.08 0.07 0.32 -0.75 4.76 4.47 3hl6A1 ASN 50 HB2 0.14 0.19 -0.33 -0.04 2.88 2.84 3hl6A1 ASN 50 HB3 0.10 -0.04 0.22 -0.04 2.79 3.03 3hl6A1 ASN 50 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 3hl6A1 ASN 50 HD22 0.05 -0.01 -0.11 -0.04 7.74 7.63 3hl6A1 SER 51 H 0.11 0.10 -0.21 -0.55 8.46 7.91 3hl6A1 SER 51 HA 0.07 0.04 0.24 -0.75 4.49 4.09 3hl6A1 SER 51 HB2 0.05 -0.06 0.10 -0.04 3.95 3.99 3hl6A1 SER 51 HB3 0.05 -0.03 -0.24 -0.04 3.93 3.67 3hl6A1 LYS 52 H 0.19 0.26 -0.76 -0.55 8.42 7.56 3hl6A1 LYS 52 HA 0.14 0.16 1.01 -0.75 4.32 4.88 3hl6A1 LYS 52 HB2 0.02 0.06 -0.01 -0.04 1.87 1.90 3hl6A1 LYS 52 HB3 -0.40 0.05 0.15 -0.04 1.79 1.55 3hl6A1 LYS 52 HG2 0.00 -0.10 0.06 -0.04 1.46 1.38 3hl6A1 LYS 52 HG3 0.09 0.09 -0.21 -0.04 1.46 1.39 3hl6A1 LYS 52 HD2 0.21 0.10 0.02 -0.04 1.69 1.98 3hl6A1 LYS 52 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 3hl6A1 LYS 52 HE2 0.10 -0.01 0.01 -0.04 2.99 3.06 3hl6A1 LYS 52 HE3 0.05 -0.08 -0.00 -0.04 2.99 2.92 3hl6A1 LEU 53 H -0.27 0.43 0.22 -0.55 8.37 8.21 3hl6A1 LEU 53 HA 0.14 0.31 1.07 -0.75 4.35 5.12 3hl6A1 LEU 53 HB2 0.07 0.01 -0.09 -0.04 1.64 1.59 3hl6A1 LEU 53 HB3 -0.32 -0.12 0.11 -0.04 1.64 1.27 3hl6A1 LEU 53 HG 0.08 0.07 -0.30 -0.04 1.64 1.45 3hl6A1 LEU 53 HD13 0.24 0.02 -0.20 -0.04 0.93 0.95 3hl6A1 LEU 53 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.65 3hl6A1 PHE 54 H 0.31 0.89 0.40 -0.55 8.34 9.39 3hl6A1 PHE 54 HA 0.02 0.22 1.06 -0.75 4.62 5.16 3hl6A1 PHE 54 HB2 0.03 0.02 0.02 -0.04 3.15 3.19 3hl6A1 PHE 54 HB3 -0.01 -0.12 -0.01 -0.04 3.06 2.88 3hl6A1 PHE 54 HD2 0.01 0.04 -0.24 -0.04 7.28 7.04 3hl6A1 PHE 54 HE2 0.02 0.09 -0.08 -0.04 7.38 7.37 3hl6A1 PHE 54 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 3hl6A1 SER 55 H 0.16 0.53 0.43 -0.55 8.46 9.03 3hl6A1 SER 55 HA -0.05 0.27 0.93 -0.75 4.49 4.89 3hl6A1 SER 55 HB2 0.06 -0.01 -0.14 -0.04 3.95 3.82 3hl6A1 SER 55 HB3 0.10 -0.02 -0.04 -0.04 3.93 3.93 3hl6A1 HIS 56 H -0.29 0.68 0.34 -0.55 8.41 8.59 3hl6A1 HIS 56 HA 0.34 0.02 0.22 -0.75 4.63 4.45 3hl6A1 HIS 56 HB2 0.17 0.07 0.15 -0.04 3.26 3.62 3hl6A1 HIS 56 HB3 0.07 0.09 0.31 -0.04 3.20 3.62 3hl6A1 HIS 56 HD2 0.05 0.11 -0.23 -0.04 6.97 6.86 3hl6A1 HIS 56 HE1 -0.01 0.00 -0.15 -0.04 7.75 7.55 3hl6A1 VAL 57 H 0.43 0.13 0.09 -0.55 8.24 8.34 3hl6A1 VAL 57 HA 0.06 0.10 0.52 -0.75 4.13 4.05 3hl6A1 VAL 57 HB 0.15 -0.05 0.06 -0.04 2.12 2.24 3hl6A1 VAL 57 HG13 0.08 0.02 -0.24 -0.04 0.97 0.78 3hl6A1 VAL 57 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.81 3hl6A1 TYR 58 H 0.16 0.69 0.31 -0.55 8.29 8.90 3hl6A1 TYR 58 HA 0.10 -0.04 0.48 -0.75 4.56 4.34 3hl6A1 TYR 58 HB2 -0.00 0.01 0.12 -0.04 3.06 3.15 3hl6A1 TYR 58 HB3 0.01 -0.00 0.20 -0.04 2.98 3.14 3hl6A1 TYR 58 HD2 0.03 -0.04 -0.07 -0.04 7.15 7.04 3hl6A1 TYR 58 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.73 3hl6A1 ILE 59 H -0.22 0.11 0.17 -0.55 8.25 7.76 3hl6A1 ILE 59 HA -0.24 0.22 0.85 -0.75 4.18 4.25 3hl6A1 ILE 59 HB -0.11 -0.14 0.26 -0.04 1.89 1.86 3hl6A1 ILE 59 HG12 0.00 0.04 -0.11 -0.04 1.49 1.38 3hl6A1 ILE 59 HG13 0.01 0.22 -0.24 -0.04 1.21 1.16 3hl6A1 ILE 59 HG23 -0.07 -0.04 0.04 -0.04 0.93 0.83 3hl6A1 ILE 59 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 3hl6A1 LYS 60 H -0.20 0.25 0.25 -0.55 8.42 8.17 3hl6A1 LYS 60 HA -0.13 0.37 0.34 -0.75 4.32 4.15 3hl6A1 LYS 60 HB2 -1.14 0.29 -0.50 -0.04 1.87 0.48 3hl6A1 LYS 60 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 3hl6A1 LYS 60 HG2 0.73 0.02 -0.10 -0.04 1.46 2.07 3hl6A1 LYS 60 HG3 0.09 0.02 0.01 -0.04 1.46 1.54 3hl6A1 LYS 60 HD2 -0.23 0.00 0.10 -0.04 1.69 1.52 3hl6A1 LYS 60 HD3 -0.54 -0.10 -0.07 -0.04 1.68 0.93 3hl6A1 LYS 60 HE2 0.08 0.01 0.04 -0.04 2.99 3.08 3hl6A1 LYS 60 HE3 0.23 0.04 0.01 -0.04 2.99 3.22 3hl6A1 ASP 61 H -0.13 0.17 -0.37 -0.55 8.40 7.52 3hl6A1 ASP 61 HA -0.02 0.11 0.60 -0.75 4.63 4.57 3hl6A1 ASP 61 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 3hl6A1 ASP 61 HB3 -0.03 0.04 0.06 -0.04 2.70 2.73 3hl6A1 CYS 62 H -0.09 -0.11 0.02 -0.55 8.50 7.77 3hl6A1 CYS 62 HA -0.04 0.16 0.59 -0.75 4.58 4.53 3hl6A1 CYS 62 HB2 -0.04 0.09 0.04 -0.04 2.97 3.02 3hl6A1 CYS 62 HB3 -0.06 -0.18 0.15 -0.04 2.97 2.84 3hl6A1 LYS 63 H -0.04 0.20 0.14 -0.55 8.42 8.17 3hl6A1 LYS 63 HA -0.05 0.17 0.90 -0.75 4.32 4.58 3hl6A1 LYS 63 HB2 -0.03 0.00 0.11 -0.04 1.87 1.91 3hl6A1 LYS 63 HB3 -0.04 0.01 -0.06 -0.04 1.79 1.65 3hl6A1 LYS 63 HG2 -0.02 0.08 -0.21 -0.04 1.46 1.27 3hl6A1 LYS 63 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.36 3hl6A1 LYS 63 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 3hl6A1 LYS 63 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.64 3hl6A1 LYS 63 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 3hl6A1 LYS 63 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 3hl6A1 VAL 64 H -0.10 0.18 0.08 -0.55 8.24 7.85 3hl6A1 VAL 64 HA -0.12 0.10 0.23 -0.75 4.13 3.59 3hl6A1 VAL 64 HB -0.34 0.01 0.13 -0.04 2.12 1.88 3hl6A1 VAL 64 HG13 -0.44 0.02 -0.19 -0.04 0.97 0.31 3hl6A1 VAL 64 HG23 -0.14 0.03 -0.05 -0.04 0.95 0.75 3hl6A1 ARG 65 H -0.09 0.24 0.29 -0.55 8.46 8.35 3hl6A1 ARG 65 HA -0.10 0.14 0.68 -0.75 4.34 4.30 3hl6A1 ARG 65 HB2 -0.06 0.00 0.15 -0.04 1.90 1.95 3hl6A1 ARG 65 HB3 -0.06 0.02 0.11 -0.04 1.80 1.83 3hl6A1 ARG 65 HG2 -0.04 -0.01 0.14 -0.04 1.67 1.72 3hl6A1 ARG 65 HG3 -0.05 0.06 -0.11 -0.04 1.67 1.53 3hl6A1 ARG 65 HD2 0.02 0.04 0.06 -0.04 3.22 3.29 3hl6A1 ARG 65 HD3 -0.03 0.01 0.03 -0.04 3.22 3.20 3hl6A1 GLN 66 H -0.18 0.07 -0.28 -0.55 8.47 7.54 3hl6A1 GLN 66 HA -0.24 0.16 0.91 -0.75 4.36 4.44 3hl6A1 GLN 66 HB2 -0.07 -0.00 -0.16 -0.04 2.15 1.88 3hl6A1 GLN 66 HB3 -0.13 -0.02 0.01 -0.04 2.02 1.85 3hl6A1 GLN 66 HG2 -0.08 -0.02 -0.10 -0.04 2.40 2.16 3hl6A1 GLN 66 HG3 -0.71 0.05 -0.30 -0.04 2.39 1.40 3hl6A1 GLN 66 HE21 -0.12 -0.08 0.07 -0.04 6.97 6.80 3hl6A1 GLN 66 HE22 -0.52 0.30 0.06 -0.04 7.69 7.49 3hl6A1 SER 67 H -0.39 0.18 0.16 -0.55 8.46 7.86 3hl6A1 SER 67 HA -0.51 0.26 0.86 -0.75 4.49 4.35 3hl6A1 SER 67 HB2 -0.25 0.00 -0.16 -0.04 3.95 3.51 3hl6A1 SER 67 HB3 -0.17 -0.04 -0.06 -0.04 3.93 3.62 3hl6A1 PHE 68 H 0.07 0.30 0.29 -0.55 8.34 8.45 3hl6A1 PHE 68 HA -0.01 0.15 1.03 -0.75 4.62 5.04 3hl6A1 PHE 68 HB2 -0.59 -0.00 0.05 -0.04 3.15 2.56 3hl6A1 PHE 68 HB3 -0.31 -0.00 -0.09 -0.04 3.06 2.61 3hl6A1 PHE 68 HD2 -0.32 0.08 -0.01 -0.04 7.28 6.99 3hl6A1 PHE 68 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.27 3hl6A1 PHE 68 HZ -0.01 0.05 -0.04 -0.04 7.32 7.27 3hl6A1 GLU 69 H 0.11 0.14 0.17 -0.55 8.60 8.47 3hl6A1 GLU 69 HA -0.33 0.17 0.66 -0.75 4.29 4.03 3hl6A1 GLU 69 HB2 -0.12 0.01 0.08 -0.04 2.09 2.02 3hl6A1 GLU 69 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.98 3hl6A1 GLU 69 HG2 -0.22 -0.05 -0.30 -0.04 2.34 1.72 3hl6A1 GLU 69 HG3 -0.59 0.10 0.03 -0.04 2.34 1.85 3hl6A1 LEU 70 H -0.20 0.77 0.50 -0.55 8.37 8.89 3hl6A1 LEU 70 HA -0.06 0.13 0.81 -0.75 4.35 4.47 3hl6A1 LEU 70 HB2 -0.07 0.05 -0.02 -0.04 1.64 1.55 3hl6A1 LEU 70 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.46 3hl6A1 LEU 70 HG 0.05 0.08 -0.18 -0.04 1.64 1.55 3hl6A1 LEU 70 HD13 0.19 -0.01 -0.19 -0.04 0.93 0.88 3hl6A1 LEU 70 HD23 0.08 0.00 -0.25 -0.04 0.89 0.68 3hl6A1 ALA 71 H -0.29 0.34 0.31 -0.55 8.40 8.21 3hl6A1 ALA 71 HA -0.15 0.25 0.58 -0.75 4.34 4.26 3hl6A1 ALA 71 HB3 -0.52 0.01 -0.03 -0.04 1.41 0.83 3hl6A1 SER 72 H -0.03 0.40 0.17 -0.55 8.46 8.46 3hl6A1 SER 72 HA 0.08 0.28 0.51 -0.75 4.49 4.60 3hl6A1 SER 72 HB2 0.07 0.04 0.11 -0.04 3.95 4.14 3hl6A1 SER 72 HB3 -0.02 0.10 0.10 -0.04 3.93 4.07 3hl6A1 PRO 73 HA 0.18 0.08 0.20 -0.51 4.44 4.39 3hl6A1 PRO 73 HB2 0.03 -0.01 0.08 -0.04 2.28 2.35 3hl6A1 PRO 73 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 3hl6A1 PRO 73 HG2 0.06 0.04 0.09 -0.04 2.03 2.17 3hl6A1 PRO 73 HG3 0.08 0.14 0.14 -0.04 2.03 2.35 3hl6A1 PRO 73 HD2 0.09 0.05 0.15 -0.04 3.68 3.93 3hl6A1 PRO 73 HD3 0.15 0.36 0.19 -0.04 3.65 4.31 3hl6A1 LYS 74 H 0.01 0.12 -0.22 -0.55 8.42 7.77 3hl6A1 LYS 74 HA -0.10 0.21 0.74 -0.75 4.32 4.42 3hl6A1 LYS 74 HB2 -0.12 -0.01 0.06 -0.04 1.87 1.76 3hl6A1 LYS 74 HB3 -0.44 -0.00 0.12 -0.04 1.79 1.43 3hl6A1 LYS 74 HG2 -0.11 0.01 0.07 -0.04 1.46 1.39 3hl6A1 LYS 74 HG3 -0.06 0.01 -0.07 -0.04 1.46 1.30 3hl6A1 LYS 74 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.60 3hl6A1 LYS 74 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 3hl6A1 LYS 74 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 3hl6A1 LYS 74 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3hl6A1 HIS 75 H 0.03 0.75 -0.43 -0.55 8.41 8.21 3hl6A1 HIS 75 HA -0.01 0.10 0.89 -0.75 4.63 4.86 3hl6A1 HIS 75 HB2 -0.03 -0.03 0.03 -0.04 3.26 3.19 3hl6A1 HIS 75 HB3 -0.03 -0.01 0.09 -0.04 3.20 3.21 3hl6A1 HIS 75 HD2 -0.00 -0.03 -0.14 -0.04 6.97 6.76 3hl6A1 HIS 75 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 3hl6A1 THR 76 H 0.02 0.27 0.01 -0.55 8.28 8.03 3hl6A1 THR 76 HA -0.03 0.21 0.90 -0.75 4.39 4.72 3hl6A1 THR 76 HB 0.03 -0.05 0.11 -0.04 4.32 4.38 3hl6A1 THR 76 HG23 0.13 0.05 -0.07 -0.04 1.22 1.29 3hl6A1 GLU 77 H 0.05 0.14 -0.05 -0.55 8.60 8.18 3hl6A1 GLU 77 HA 0.02 0.06 0.23 -0.75 4.29 3.84 3hl6A1 GLU 77 HB2 0.03 0.05 0.01 -0.04 2.09 2.14 3hl6A1 GLU 77 HB3 0.03 0.05 0.09 -0.04 1.99 2.13 3hl6A1 GLU 77 HG2 0.05 -0.07 -0.08 -0.04 2.34 2.20 3hl6A1 GLU 77 HG3 0.05 0.07 -0.05 -0.04 2.34 2.37 3hl6A1 GLY 78 H 0.02 0.13 -0.18 -0.55 8.43 7.86 3hl6A1 GLY 78 HA2 0.00 0.06 0.43 -0.51 4.01 3.99 3hl6A1 GLY 78 HA3 -0.02 0.16 0.22 -0.51 4.01 3.87 3hl6A1 LEU 79 H -0.02 0.29 -0.33 -0.55 8.37 7.77 3hl6A1 LEU 79 HA -0.01 0.12 0.40 -0.75 4.35 4.11 3hl6A1 LEU 79 HB2 -0.04 0.13 0.13 -0.04 1.64 1.82 3hl6A1 LEU 79 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 3hl6A1 LEU 79 HG -0.07 0.17 -0.03 -0.04 1.64 1.68 3hl6A1 LEU 79 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.70 3hl6A1 LEU 79 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3hl6A1 ILE 80 H 0.00 0.41 0.03 -0.55 8.25 8.15 3hl6A1 ILE 80 HA -0.00 0.01 0.47 -0.75 4.18 3.91 3hl6A1 ILE 80 HB 0.01 0.08 0.08 -0.04 1.89 2.02 3hl6A1 ILE 80 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.44 3hl6A1 ILE 80 HG13 0.00 0.21 0.06 -0.04 1.21 1.44 3hl6A1 ILE 80 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 3hl6A1 ILE 80 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 3hl6A1 ARG 81 H 0.03 0.46 -0.54 -0.55 8.46 7.85 3hl6A1 ARG 81 HA 0.04 0.02 0.30 -0.75 4.34 3.95 3hl6A1 ARG 81 HB2 0.06 0.20 0.11 -0.04 1.90 2.22 3hl6A1 ARG 81 HB3 0.14 -0.03 -0.06 -0.04 1.80 1.82 3hl6A1 ARG 81 HG2 0.06 -0.03 0.00 -0.04 1.67 1.66 3hl6A1 ARG 81 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 3hl6A1 ARG 81 HD2 0.05 0.01 -0.10 -0.04 3.22 3.13 3hl6A1 ARG 81 HD3 0.08 -0.00 -0.05 -0.04 3.22 3.21 3hl6A1 SER 82 H 0.04 0.32 -0.24 -0.55 8.46 8.04 3hl6A1 SER 82 HA 0.12 0.03 0.51 -0.75 4.49 4.40 3hl6A1 SER 82 HB2 0.02 0.15 0.14 -0.04 3.95 4.21 3hl6A1 SER 82 HB3 0.02 -0.10 -0.05 -0.04 3.93 3.76 3hl6A1 ILE 83 H 0.03 0.33 -0.34 -0.55 8.25 7.71 3hl6A1 ILE 83 HA 0.02 0.03 0.65 -0.75 4.18 4.13 3hl6A1 ILE 83 HB 0.05 0.17 0.17 -0.04 1.89 2.24 3hl6A1 ILE 83 HG12 -0.02 -0.17 -0.07 -0.04 1.49 1.19 3hl6A1 ILE 83 HG13 -0.01 0.24 0.02 -0.04 1.21 1.42 3hl6A1 ILE 83 HG23 0.16 -0.02 -0.04 -0.04 0.93 0.99 3hl6A1 ILE 83 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.69 3hl6A1 GLU 84 H 0.05 0.45 -0.04 -0.55 8.60 8.52 3hl6A1 GLU 84 HA 0.13 0.01 0.37 -0.75 4.29 4.05 3hl6A1 GLU 84 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 3hl6A1 GLU 84 HB3 -0.01 0.00 0.05 -0.04 1.99 2.00 3hl6A1 GLU 84 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 3hl6A1 GLU 84 HG3 0.03 0.24 0.14 -0.04 2.34 2.71 3hl6A1 GLY 85 H -0.10 0.79 0.01 -0.55 8.43 8.58 3hl6A1 GLY 85 HA2 -0.50 0.07 0.45 -0.51 4.01 3.52 3hl6A1 GLY 85 HA3 -0.55 0.06 0.29 -0.51 4.01 3.31 3hl6A1 HIS 86 H 0.03 0.39 -0.55 -0.55 8.41 7.74 3hl6A1 HIS 86 HA -0.11 -0.02 0.73 -0.75 4.63 4.47 3hl6A1 HIS 86 HB2 -0.15 0.09 0.32 -0.04 3.26 3.48 3hl6A1 HIS 86 HB3 -0.31 0.15 0.31 -0.04 3.20 3.31 3hl6A1 HIS 86 HD2 -2.35 -0.03 -0.09 -0.04 6.97 4.45 3hl6A1 HIS 86 HE1 -0.10 -0.07 0.09 -0.04 7.75 7.62 3hl6A1 TYR 87 H -0.00 0.37 0.04 -0.55 8.29 8.14 3hl6A1 TYR 87 HA -0.17 0.05 0.57 -0.75 4.56 4.26 3hl6A1 TYR 87 HB2 -0.00 0.08 0.17 -0.04 3.06 3.26 3hl6A1 TYR 87 HB3 -0.01 -0.05 0.06 -0.04 2.98 2.94 3hl6A1 TYR 87 HD2 0.06 0.07 0.05 -0.04 7.15 7.29 3hl6A1 TYR 87 HE2 0.11 -0.05 0.01 -0.04 6.85 6.88 3hl6A1 VAL 88 H -0.05 0.28 -0.02 -0.55 8.24 7.90 3hl6A1 VAL 88 HA -0.02 0.17 0.81 -0.75 4.13 4.33 3hl6A1 VAL 88 HB -0.03 0.06 -0.04 -0.04 2.12 2.07 3hl6A1 VAL 88 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 3hl6A1 VAL 88 HG23 0.04 -0.04 -0.24 -0.04 0.95 0.68 3hl6A1 GLY 89 H -0.21 0.09 0.08 -0.55 8.43 7.85 3hl6A1 GLY 89 HA2 -0.29 -0.02 0.45 -0.51 4.01 3.64 3hl6A1 GLY 89 HA3 -0.09 0.04 0.30 -0.51 4.01 3.76 3hl6A1 TYR 90 H 0.09 0.71 0.40 -0.55 8.29 8.94 3hl6A1 TYR 90 HA -0.01 0.17 0.93 -0.75 4.56 4.90 3hl6A1 TYR 90 HB2 -0.02 -0.05 0.03 -0.04 3.06 2.98 3hl6A1 TYR 90 HB3 -0.03 0.02 -0.06 -0.04 2.98 2.87 3hl6A1 TYR 90 HD2 -0.02 0.05 -0.14 -0.04 7.15 7.00 3hl6A1 TYR 90 HE2 -0.02 -0.05 -0.09 -0.04 6.85 6.66 3hl6A1 GLU 91 H 0.05 0.16 0.14 -0.55 8.60 8.41 3hl6A1 GLU 91 HA 0.02 0.22 0.78 -0.75 4.29 4.55 3hl6A1 GLU 91 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 3hl6A1 GLU 91 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 3hl6A1 GLU 91 HG2 -0.01 0.09 -0.23 -0.04 2.34 2.14 3hl6A1 GLU 91 HG3 0.00 0.09 -0.08 -0.04 2.34 2.31 3hl6A1 LEU 92 H 0.01 0.75 0.28 -0.55 8.37 8.86 3hl6A1 LEU 92 HA -0.09 0.14 0.57 -0.75 4.35 4.22 3hl6A1 LEU 92 HB2 0.02 -0.01 0.01 -0.04 1.64 1.62 3hl6A1 LEU 92 HB3 0.02 -0.11 0.08 -0.04 1.64 1.59 3hl6A1 LEU 92 HG 0.04 0.12 -0.13 -0.04 1.64 1.62 3hl6A1 LEU 92 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 3hl6A1 LEU 92 HD23 0.00 0.01 -0.19 -0.04 0.89 0.66 3hl6A1 HIS 93 H -0.01 0.16 0.14 -0.55 8.41 8.16 3hl6A1 HIS 93 HA 0.02 0.15 0.34 -0.75 4.63 4.38 3hl6A1 HIS 93 HB2 0.01 -0.02 0.12 -0.04 3.26 3.33 3hl6A1 HIS 93 HB3 0.01 0.04 0.10 -0.04 3.20 3.31 3hl6A1 HIS 93 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 3hl6A1 HIS 93 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 3hl6A1 ASP 94 H 0.07 0.00 -0.41 -0.55 8.40 7.51 3hl6A1 ASP 94 HA 0.06 0.25 0.84 -0.75 4.63 5.02 3hl6A1 ASP 94 HB2 0.04 0.06 0.17 -0.04 2.71 2.93 3hl6A1 ASP 94 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 3hl6A1 GLY 95 H 0.04 0.47 -0.28 -0.55 8.43 8.11 3hl6A1 GLY 95 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 3hl6A1 GLY 95 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 3hl6A1 LYS 96 H 0.03 -0.07 -0.80 -0.55 8.42 7.03 3hl6A1 LYS 96 HA 0.02 0.16 0.66 -0.75 4.32 4.41 3hl6A1 LYS 96 HB2 0.03 -0.11 -0.05 -0.04 1.87 1.70 3hl6A1 LYS 96 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 3hl6A1 LYS 96 HG2 0.03 0.11 -0.05 -0.04 1.46 1.50 3hl6A1 LYS 96 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 3hl6A1 LYS 96 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 3hl6A1 LYS 96 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 3hl6A1 LYS 96 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 3hl6A1 LYS 96 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 3hl6A1 GLN 97 H 0.03 0.19 0.16 -0.55 8.47 8.30 3hl6A1 GLN 97 HA 0.03 0.25 0.88 -0.75 4.36 4.77 3hl6A1 GLN 97 HB2 0.01 0.02 -0.04 -0.04 2.15 2.10 3hl6A1 GLN 97 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 3hl6A1 GLN 97 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.30 3hl6A1 GLN 97 HG3 -0.00 -0.01 -0.16 -0.04 2.39 2.18 3hl6A1 GLN 97 HE21 -0.03 -0.12 -0.22 -0.04 6.97 6.56 3hl6A1 GLN 97 HE22 -0.05 0.59 -0.19 -0.04 7.69 8.01 3hl6A1 LEU 98 H 0.08 0.83 0.37 -0.55 8.37 9.11 3hl6A1 LEU 98 HA 0.07 0.16 1.00 -0.75 4.35 4.82 3hl6A1 LEU 98 HB2 0.07 -0.00 -0.08 -0.04 1.64 1.59 3hl6A1 LEU 98 HB3 0.13 -0.02 0.05 -0.04 1.64 1.75 3hl6A1 LEU 98 HG 0.09 -0.03 -0.07 -0.04 1.64 1.60 3hl6A1 LEU 98 HD13 0.08 0.01 -0.03 -0.04 0.93 0.96 3hl6A1 LEU 98 HD23 0.04 0.01 -0.20 -0.04 0.89 0.69 3hl6A1 SER 99 H 0.07 0.14 0.17 -0.55 8.46 8.30 3hl6A1 SER 99 HA 0.05 0.24 0.72 -0.75 4.49 4.74 3hl6A1 SER 99 HB2 0.03 -0.00 0.17 -0.04 3.95 4.10 3hl6A1 SER 99 HB3 0.02 0.15 0.12 -0.04 3.93 4.18 3hl6A1 ILE 100 H 0.06 0.36 0.22 -0.55 8.25 8.35 3hl6A1 ILE 100 HA 0.43 0.06 0.23 -0.75 4.18 4.14 3hl6A1 ILE 100 HB 0.16 0.15 -0.07 -0.04 1.89 2.09 3hl6A1 ILE 100 HG12 0.09 0.01 -0.23 -0.04 1.49 1.32 3hl6A1 ILE 100 HG13 0.17 -0.09 -0.01 -0.04 1.21 1.24 3hl6A1 ILE 100 HG23 0.05 0.03 0.07 -0.04 0.93 1.03 3hl6A1 ILE 100 HD13 0.12 0.04 -0.04 -0.04 0.88 0.96 3hl6A1 SER 101 H 0.08 0.13 -0.11 -0.55 8.46 8.02 3hl6A1 SER 101 HA 0.07 0.09 0.42 -0.75 4.49 4.32 3hl6A1 SER 101 HB2 0.11 -0.04 0.09 -0.04 3.95 4.07 3hl6A1 SER 101 HB3 0.22 0.04 -0.04 -0.04 3.93 4.11 3hl6A1 ASP 102 H 0.11 0.07 -0.16 -0.55 8.40 7.87 3hl6A1 ASP 102 HA 0.10 0.06 0.48 -0.75 4.63 4.52 3hl6A1 ASP 102 HB2 0.10 -0.02 0.12 -0.04 2.71 2.87 3hl6A1 ASP 102 HB3 0.13 0.03 0.00 -0.04 2.70 2.82 3hl6A1 MET 103 H 0.06 0.76 -0.26 -0.55 8.47 8.48 3hl6A1 MET 103 HA -0.06 -0.01 0.37 -0.75 4.52 4.07 3hl6A1 MET 103 HB2 -0.06 -0.01 -0.07 -0.04 2.15 1.96 3hl6A1 MET 103 HB3 -0.09 0.14 0.06 -0.04 2.03 2.10 3hl6A1 MET 103 HG2 -0.90 -0.01 -0.10 -0.04 2.63 1.58 3hl6A1 MET 103 HG3 -0.33 0.01 -0.24 -0.04 2.56 1.96 3hl6A1 MET 103 HE3 -0.22 -0.00 -0.09 -0.04 2.10 1.75 3hl6A1 MET 104 H -0.06 0.61 -0.08 -0.55 8.47 8.40 3hl6A1 MET 104 HA -0.18 0.03 0.50 -0.75 4.52 4.11 3hl6A1 MET 104 HB2 -0.11 -0.01 0.03 -0.04 2.15 2.02 3hl6A1 MET 104 HB3 -0.07 0.05 0.17 -0.04 2.03 2.13 3hl6A1 MET 104 HG2 -0.19 -0.02 -0.23 -0.04 2.63 2.15 3hl6A1 MET 104 HG3 -0.21 -0.04 -0.02 -0.04 2.56 2.25 3hl6A1 MET 104 HE3 -0.17 -0.01 -0.06 -0.04 2.10 1.82 3hl6A1 ALA 105 H -0.18 0.83 -0.00 -0.55 8.40 8.51 3hl6A1 ALA 105 HA -0.43 -0.03 0.29 -0.75 4.34 3.42 3hl6A1 ALA 105 HB3 -0.57 0.02 0.07 -0.04 1.41 0.89 3hl6A1 SER 106 H -0.04 0.62 -0.31 -0.55 8.46 8.18 3hl6A1 SER 106 HA 0.11 -0.03 0.24 -0.75 4.49 4.05 3hl6A1 SER 106 HB2 0.08 0.01 0.06 -0.04 3.95 4.05 3hl6A1 SER 106 HB3 -0.02 0.09 0.12 -0.04 3.93 4.08 3hl6A1 GLN 107 H -0.13 0.53 -0.14 -0.55 8.47 8.18 3hl6A1 GLN 107 HA -0.12 -0.04 0.36 -0.75 4.36 3.82 3hl6A1 GLN 107 HB2 -0.25 0.09 0.03 -0.04 2.15 1.98 3hl6A1 GLN 107 HB3 -0.26 -0.08 0.01 -0.04 2.02 1.65 3hl6A1 GLN 107 HG2 -0.15 0.24 0.14 -0.04 2.40 2.59 3hl6A1 GLN 107 HG3 -0.20 -0.05 -0.04 -0.04 2.39 2.06 3hl6A1 GLN 107 HE21 -0.10 -0.05 -0.04 -0.04 6.97 6.74 3hl6A1 GLN 107 HE22 -0.12 0.02 -0.00 -0.04 7.69 7.54 3hl6A1 LEU 108 H -0.28 0.52 -0.34 -0.55 8.37 7.73 3hl6A1 LEU 108 HA -0.24 0.04 0.45 -0.75 4.35 3.84 3hl6A1 LEU 108 HB2 -0.43 -0.01 0.00 -0.04 1.64 1.16 3hl6A1 LEU 108 HB3 -0.92 0.07 0.10 -0.04 1.64 0.85 3hl6A1 LEU 108 HG -1.02 -0.01 -0.14 -0.04 1.64 0.43 3hl6A1 LEU 108 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.76 3hl6A1 LEU 108 HD23 -0.41 -0.05 -0.10 -0.04 0.89 0.28 3hl6A1 PHE 109 H -0.07 0.61 0.07 -0.55 8.34 8.41 3hl6A1 PHE 109 HA 0.04 0.12 0.42 -0.75 4.62 4.44 3hl6A1 PHE 109 HB2 0.13 0.08 -0.02 -0.04 3.15 3.30 3hl6A1 PHE 109 HB3 0.09 -0.04 -0.00 -0.04 3.06 3.06 3hl6A1 PHE 109 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.14 3hl6A1 PHE 109 HE2 -0.15 -0.05 -0.06 -0.04 7.38 7.08 3hl6A1 PHE 109 HZ -0.02 0.04 -0.13 -0.04 7.32 7.17 3hl6A1 GLU 110 H 0.08 0.49 -0.02 -0.55 8.60 8.61 3hl6A1 GLU 110 HA 0.02 0.17 0.72 -0.75 4.29 4.45 3hl6A1 GLU 110 HB2 0.08 -0.02 0.13 -0.04 2.09 2.24 3hl6A1 GLU 110 HB3 0.01 -0.04 0.20 -0.04 1.99 2.11 3hl6A1 GLU 110 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 3hl6A1 GLU 110 HG3 -0.16 0.02 -0.12 -0.04 2.34 2.04 3hl6A1 ASP 111 H 0.06 0.26 -0.45 -0.55 8.40 7.73 3hl6A1 ASP 111 HA 0.01 0.10 0.96 -0.75 4.63 4.95 3hl6A1 ASP 111 HB2 0.05 0.13 -0.18 -0.04 2.71 2.67 3hl6A1 ASP 111 HB3 0.08 0.23 0.06 -0.04 2.70 3.03 3hl6A1 GLU 112 H -0.23 0.23 0.11 -0.55 8.60 8.17 3hl6A1 GLU 112 HA -0.35 0.13 0.34 -0.75 4.29 3.65 3hl6A1 GLU 112 HB2 -0.64 0.03 0.06 -0.04 2.09 1.50 3hl6A1 GLU 112 HB3 -0.26 0.09 0.05 -0.04 1.99 1.82 3hl6A1 GLU 112 HG2 -0.54 -0.02 0.10 -0.04 2.34 1.84 3hl6A1 GLU 112 HG3 -0.75 -0.01 -0.14 -0.04 2.34 1.40 3hl6A1 TYR 113 H -0.30 0.10 -0.08 -0.55 8.29 7.47 3hl6A1 TYR 113 HA -0.02 0.11 0.56 -0.75 4.56 4.45 3hl6A1 TYR 113 HB2 0.05 0.06 -0.02 -0.04 3.06 3.10 3hl6A1 TYR 113 HB3 0.07 0.02 0.08 -0.04 2.98 3.11 3hl6A1 TYR 113 HD2 0.05 0.00 0.03 -0.04 7.15 7.19 3hl6A1 TYR 113 HE2 0.03 0.05 0.02 -0.04 6.85 6.90 3hl6A1 PHE 114 H 0.26 0.08 -0.28 -0.55 8.34 7.84 3hl6A1 PHE 114 HA 0.03 0.04 0.42 -0.75 4.62 4.35 3hl6A1 PHE 114 HB2 -0.00 -0.06 0.07 -0.04 3.15 3.12 3hl6A1 PHE 114 HB3 -0.05 0.32 0.12 -0.04 3.06 3.41 3hl6A1 PHE 114 HD2 -0.04 0.07 0.04 -0.04 7.28 7.31 3hl6A1 PHE 114 HE2 -0.08 0.01 0.01 -0.04 7.38 7.28 3hl6A1 PHE 114 HZ -0.10 -0.02 -0.05 -0.04 7.32 7.11 3hl6A1 MET 115 H -0.15 0.21 -0.23 -0.55 8.47 7.75 3hl6A1 MET 115 HA -0.30 0.08 0.29 -0.75 4.52 3.83 3hl6A1 MET 115 HB2 -0.30 0.03 0.15 -0.04 2.15 1.98 3hl6A1 MET 115 HB3 -0.02 -0.02 -0.02 -0.04 2.03 1.92 3hl6A1 MET 115 HG2 -0.08 0.12 -0.02 -0.04 2.63 2.61 3hl6A1 MET 115 HG3 -0.06 -0.00 -0.02 -0.04 2.56 2.44 3hl6A1 MET 115 HE3 -0.14 -0.01 -0.02 -0.04 2.10 1.89 3hl6A1 TYR 116 H -0.34 0.50 -0.07 -0.55 8.29 7.83 3hl6A1 TYR 116 HA -0.06 0.02 0.32 -0.75 4.56 4.08 3hl6A1 TYR 116 HB2 0.03 0.04 0.12 -0.04 3.06 3.22 3hl6A1 TYR 116 HB3 -0.01 -0.02 0.06 -0.04 2.98 2.97 3hl6A1 TYR 116 HD2 -0.01 -0.05 0.01 -0.04 7.15 7.07 3hl6A1 TYR 116 HE2 -0.07 -0.03 -0.04 -0.04 6.85 6.67 3hl6A1 GLY 117 H 0.10 0.47 -0.28 -0.55 8.43 8.17 3hl6A1 GLY 117 HA2 0.13 -0.01 0.34 -0.51 4.01 3.96 3hl6A1 GLY 117 HA3 0.13 0.05 0.29 -0.51 4.01 3.96 3hl6A1 LEU 118 H -0.05 0.44 -0.55 -0.55 8.37 7.66 3hl6A1 LEU 118 HA 0.06 0.03 0.56 -0.75 4.35 4.24 3hl6A1 LEU 118 HB2 -0.16 0.22 0.21 -0.04 1.64 1.86 3hl6A1 LEU 118 HB3 -0.37 -0.07 -0.01 -0.04 1.64 1.15 3hl6A1 LEU 118 HG -0.63 0.06 -0.01 -0.04 1.64 1.02 3hl6A1 LEU 118 HD13 -0.87 -0.03 -0.06 -0.04 0.93 -0.06 3hl6A1 LEU 118 HD23 -0.36 -0.02 -0.00 -0.04 0.89 0.47 3hl6A1 GLN 119 H 0.03 0.41 0.06 -0.55 8.47 8.43 3hl6A1 GLN 119 HA -0.24 -0.04 0.52 -0.75 4.36 3.84 3hl6A1 GLN 119 HB2 -0.06 0.41 0.28 -0.04 2.15 2.74 3hl6A1 GLN 119 HB3 -0.19 -0.06 -0.00 -0.04 2.02 1.73 3hl6A1 GLN 119 HG2 -1.30 -0.03 0.06 -0.04 2.40 1.09 3hl6A1 GLN 119 HG3 -0.18 -0.06 0.03 -0.04 2.39 2.14 3hl6A1 GLN 119 HE21 -0.20 -0.02 -0.01 -0.04 6.97 6.70 3hl6A1 GLN 119 HE22 -0.18 -0.01 -0.02 -0.04 7.69 7.43 3hl6A1 THR 120 H 0.08 0.35 -0.29 -0.55 8.28 7.87 3hl6A1 THR 120 HA 0.04 0.01 0.31 -0.75 4.39 4.00 3hl6A1 THR 120 HB 0.12 0.14 0.09 -0.04 4.32 4.63 3hl6A1 THR 120 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 3hl6A1 TYR 121 H 0.31 0.29 -0.70 -0.55 8.29 7.64 3hl6A1 TYR 121 HA 0.09 0.05 0.27 -0.75 4.56 4.21 3hl6A1 TYR 121 HB2 0.20 0.11 0.15 -0.04 3.06 3.48 3hl6A1 TYR 121 HB3 0.42 0.06 0.10 -0.04 2.98 3.52 3hl6A1 TYR 121 HD2 0.08 0.01 0.06 -0.04 7.15 7.26 3hl6A1 TYR 121 HE2 0.06 0.02 0.11 -0.04 6.85 7.00 3hl6A1 GLN 146 HA 0.01 -0.06 0.14 -0.75 4.36 3.70 3hl6A1 GLN 146 HB2 0.01 -0.19 0.17 -0.04 2.15 2.09 3hl6A1 GLN 146 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 3hl6A1 GLN 146 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.35 3hl6A1 GLN 146 HG3 0.01 0.16 -0.13 -0.04 2.39 2.38 3hl6A1 GLN 146 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 3hl6A1 GLN 146 HE22 0.01 0.06 -0.01 -0.04 7.69 7.70 3hl6A1 SER 147 H 0.01 0.03 0.09 -0.55 8.46 8.04 3hl6A1 SER 147 HA 0.01 0.08 0.11 -0.75 4.49 3.94 3hl6A1 SER 147 HB2 0.00 -0.03 0.10 -0.04 3.95 3.99 3hl6A1 SER 147 HB3 0.00 0.00 -0.05 -0.04 3.93 3.85 3hl6A1 SER 148 H 0.01 0.28 0.18 -0.55 8.46 8.39 3hl6A1 SER 148 HA 0.01 0.09 0.21 -0.75 4.49 4.05 3hl6A1 SER 148 HB2 0.03 -0.08 -0.13 -0.04 3.95 3.74 3hl6A1 SER 148 HB3 0.04 -0.01 0.14 -0.04 3.93 4.06 3hl6A1 ASN 149 H -0.02 0.13 0.08 -0.55 8.53 8.17 3hl6A1 ASN 149 HA -0.06 0.07 0.19 -0.75 4.76 4.21 3hl6A1 ASN 149 HB2 -0.23 0.04 0.00 -0.04 2.88 2.65 3hl6A1 ASN 149 HB3 -0.15 0.02 0.10 -0.04 2.79 2.72 3hl6A1 ASN 149 HD21 -0.03 -0.00 0.04 -0.04 7.03 7.00 3hl6A1 ASN 149 HD22 -0.25 0.04 0.04 -0.04 7.74 7.53 3hl6A1 THR 150 H -0.03 0.13 -0.05 -0.55 8.28 7.77 3hl6A1 THR 150 HA -0.02 0.14 0.41 -0.75 4.39 4.17 3hl6A1 THR 150 HB -0.02 -0.05 -0.02 -0.04 4.32 4.19 3hl6A1 THR 150 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.11 3hl6A1 ASP 151 H 0.03 0.13 0.06 -0.55 8.40 8.08 3hl6A1 ASP 151 HA 0.09 0.18 0.44 -0.75 4.63 4.59 3hl6A1 ASP 151 HB2 0.08 0.13 0.12 -0.04 2.71 2.99 3hl6A1 ASP 151 HB3 0.05 0.07 0.13 -0.04 2.70 2.90 3hl6A1 VAL 152 H 0.17 0.23 0.17 -0.55 8.24 8.26 3hl6A1 VAL 152 HA 0.26 0.13 0.22 -0.75 4.13 3.99 3hl6A1 VAL 152 HB 0.26 0.01 0.14 -0.04 2.12 2.49 3hl6A1 VAL 152 HG13 0.08 0.02 -0.15 -0.04 0.97 0.89 3hl6A1 VAL 152 HG23 0.18 0.07 -0.10 -0.04 0.95 1.06 3hl6A1 ILE 153 H 0.16 0.09 -0.12 -0.55 8.25 7.82 3hl6A1 ILE 153 HA 0.20 0.16 0.45 -0.75 4.18 4.24 3hl6A1 ILE 153 HB 0.14 -0.04 0.11 -0.04 1.89 2.06 3hl6A1 ILE 153 HG12 0.12 0.09 0.03 -0.04 1.49 1.69 3hl6A1 ILE 153 HG13 0.20 0.01 -0.03 -0.04 1.21 1.35 3hl6A1 ILE 153 HG23 0.12 0.01 -0.08 -0.04 0.93 0.95 3hl6A1 ILE 153 HD13 0.21 0.01 0.02 -0.04 0.88 1.09 3hl6A1 ALA 154 H 0.07 0.06 -0.27 -0.55 8.40 7.71 3hl6A1 ALA 154 HA 0.01 0.07 0.40 -0.75 4.34 4.07 3hl6A1 ALA 154 HB3 -0.00 0.05 0.05 -0.04 1.41 1.47 3hl6A1 ASN 155 H 0.01 0.36 -0.45 -0.55 8.53 7.90 3hl6A1 ASN 155 HA -0.18 0.03 0.38 -0.75 4.76 4.24 3hl6A1 ASN 155 HB2 -0.01 0.16 0.11 -0.04 2.88 3.10 3hl6A1 ASN 155 HB3 -0.75 0.03 -0.15 -0.04 2.79 1.88 3hl6A1 ASN 155 HD21 0.04 -0.08 -0.17 -0.04 7.03 6.78 3hl6A1 ASN 155 HD22 0.06 0.32 -0.31 -0.04 7.74 7.78 3hl6A1 ILE 156 H -0.04 0.40 -0.15 -0.55 8.25 7.91 3hl6A1 ILE 156 HA -0.21 0.06 0.41 -0.75 4.18 3.68 3hl6A1 ILE 156 HB -0.10 0.07 0.11 -0.04 1.89 1.94 3hl6A1 ILE 156 HG12 0.09 -0.01 -0.04 -0.04 1.49 1.49 3hl6A1 ILE 156 HG13 0.10 -0.01 0.02 -0.04 1.21 1.28 3hl6A1 ILE 156 HG23 -0.64 -0.01 -0.08 -0.04 0.93 0.16 3hl6A1 ILE 156 HD13 0.16 0.00 -0.07 -0.04 0.88 0.92 3hl6A1 GLU 157 H -0.05 0.45 -0.29 -0.55 8.60 8.16 3hl6A1 GLU 157 HA -0.10 0.03 0.45 -0.75 4.29 3.91 3hl6A1 GLU 157 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 3hl6A1 GLU 157 HB3 -0.02 0.20 0.07 -0.04 1.99 2.20 3hl6A1 GLU 157 HG2 0.17 -0.12 0.02 -0.04 2.34 2.37 3hl6A1 GLU 157 HG3 0.09 0.83 0.20 -0.04 2.34 3.42 3hl6A1 MET 158 H -0.10 0.46 -0.18 -0.55 8.47 8.11 3hl6A1 MET 158 HA -0.09 -0.00 0.45 -0.75 4.52 4.13 3hl6A1 MET 158 HB2 -0.11 0.07 0.14 -0.04 2.15 2.20 3hl6A1 MET 158 HB3 -0.17 0.16 0.07 -0.04 2.03 2.05 3hl6A1 MET 158 HG2 -0.16 0.00 -0.13 -0.04 2.63 2.30 3hl6A1 MET 158 HG3 -0.11 -0.06 0.03 -0.04 2.56 2.38 3hl6A1 MET 158 HE3 -0.14 -0.01 -0.05 -0.04 2.10 1.86 3hl6A1 LEU 159 H -0.17 0.45 -0.31 -0.55 8.37 7.79 3hl6A1 LEU 159 HA -0.21 -0.01 0.41 -0.75 4.35 3.79 3hl6A1 LEU 159 HB2 -0.18 0.13 0.16 -0.04 1.64 1.71 3hl6A1 LEU 159 HB3 -0.24 -0.05 -0.01 -0.04 1.64 1.30 3hl6A1 LEU 159 HG -0.36 0.30 0.01 -0.04 1.64 1.54 3hl6A1 LEU 159 HD13 -0.40 -0.00 -0.13 -0.04 0.93 0.35 3hl6A1 LEU 159 HD23 -0.28 -0.04 -0.11 -0.04 0.89 0.41 3hl6A1 TYR 160 H 0.06 0.62 -0.15 -0.55 8.29 8.26 3hl6A1 TYR 160 HA -0.29 -0.00 0.37 -0.75 4.56 3.88 3hl6A1 TYR 160 HB2 -0.17 0.12 0.12 -0.04 3.06 3.09 3hl6A1 TYR 160 HB3 -0.12 -0.06 -0.15 -0.04 2.98 2.61 3hl6A1 TYR 160 HD2 -0.27 0.15 -0.06 -0.04 7.15 6.93 3hl6A1 TYR 160 HE2 -0.33 -0.05 -0.16 -0.04 6.85 6.27 3hl6A1 GLN 161 H -0.01 0.74 -0.11 -0.55 8.47 8.54 3hl6A1 GLN 161 HA -0.02 -0.04 0.40 -0.75 4.36 3.95 3hl6A1 GLN 161 HB2 -0.05 0.08 0.16 -0.04 2.15 2.29 3hl6A1 GLN 161 HB3 -0.03 -0.03 -0.10 -0.04 2.02 1.82 3hl6A1 GLN 161 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 3hl6A1 GLN 161 HG3 -0.02 0.16 0.06 -0.04 2.39 2.54 3hl6A1 GLN 161 HE21 -0.05 -0.14 -0.04 -0.04 6.97 6.70 3hl6A1 GLN 161 HE22 -0.06 0.41 0.07 -0.04 7.69 8.08 3hl6A1 LEU 162 H -0.10 0.78 -0.06 -0.55 8.37 8.45 3hl6A1 LEU 162 HA -0.02 -0.04 0.44 -0.75 4.35 3.97 3hl6A1 LEU 162 HB2 -0.15 0.13 0.11 -0.04 1.64 1.69 3hl6A1 LEU 162 HB3 -0.08 -0.07 -0.04 -0.04 1.64 1.41 3hl6A1 LEU 162 HG -0.13 0.13 0.03 -0.04 1.64 1.63 3hl6A1 LEU 162 HD13 -0.20 -0.02 -0.22 -0.04 0.93 0.45 3hl6A1 LEU 162 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.61 3hl6A1 ALA 163 H -0.26 0.59 -0.31 -0.55 8.40 7.87 3hl6A1 ALA 163 HA -0.39 -0.06 0.25 -0.75 4.34 3.39 3hl6A1 ALA 163 HB3 -1.12 0.06 0.08 -0.04 1.41 0.39 3hl6A1 THR 164 H -0.15 0.50 -0.23 -0.55 8.28 7.85 3hl6A1 THR 164 HA -0.02 -0.01 0.27 -0.75 4.39 3.88 3hl6A1 THR 164 HB 0.02 -0.19 -0.04 -0.04 4.32 4.07 3hl6A1 THR 164 HG23 0.03 0.09 -0.01 -0.04 1.22 1.28 3hl6A1 GLY 165 H -0.02 0.56 -0.43 -0.55 8.43 7.99 3hl6A1 GLY 165 HA2 -0.02 -0.08 0.81 -0.51 4.01 4.21 3hl6A1 GLY 165 HA3 0.04 0.07 0.33 -0.51 4.01 3.93 3hl6A1 ILE 166 H 0.07 0.55 -0.05 -0.55 8.25 8.27 3hl6A1 ILE 166 HA 0.15 0.08 0.89 -0.75 4.18 4.55 3hl6A1 ILE 166 HB 0.32 0.07 0.14 -0.04 1.89 2.37 3hl6A1 ILE 166 HG12 0.10 -0.14 -0.13 -0.04 1.49 1.28 3hl6A1 ILE 166 HG13 0.07 0.13 -0.12 -0.04 1.21 1.24 3hl6A1 ILE 166 HG23 0.13 -0.03 -0.24 -0.04 0.93 0.74 3hl6A1 ILE 166 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.82 3hl6A1 ASN 167 H 0.18 0.21 0.20 -0.55 8.53 8.57 3hl6A1 ASN 167 HA 0.07 0.11 0.86 -0.75 4.76 5.05 3hl6A1 ASN 167 HB2 0.22 0.02 0.18 -0.04 2.88 3.26 3hl6A1 ASN 167 HB3 0.08 0.00 0.04 -0.04 2.79 2.88 3hl6A1 ASN 167 HD21 -0.07 0.59 0.25 -0.04 7.03 7.77 3hl6A1 ASN 167 HD22 0.08 -0.08 0.09 -0.04 7.74 7.80 3hl6A1 GLU 168 H 0.02 0.11 0.14 -0.55 8.60 8.33 3hl6A1 GLU 168 HA -0.03 0.06 0.33 -0.75 4.29 3.91 3hl6A1 GLU 168 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 3hl6A1 GLU 168 HB3 -0.01 -0.00 0.17 -0.04 1.99 2.10 3hl6A1 GLU 168 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 3hl6A1 GLU 168 HG3 0.00 -0.02 0.11 -0.04 2.34 2.39 3hl6A1 PRO 169 HA 0.03 -0.03 0.40 -0.51 4.44 4.33 3hl6A1 PRO 169 HB2 -0.30 -0.01 -0.17 -0.04 2.28 1.76 3hl6A1 PRO 169 HB3 0.04 0.02 -0.04 -0.04 2.02 2.00 3hl6A1 PRO 169 HG2 -0.40 0.04 0.04 -0.04 2.03 1.66 3hl6A1 PRO 169 HG3 -0.63 0.05 -0.05 -0.04 2.03 1.36 3hl6A1 PRO 169 HD2 -0.08 0.03 0.14 -0.04 3.68 3.72 3hl6A1 PRO 169 HD3 0.03 0.27 -0.25 -0.04 3.65 3.66 3hl6A1 VAL 170 H 0.03 0.09 0.21 -0.55 8.24 8.03 3hl6A1 VAL 170 HA -0.03 0.15 0.40 -0.75 4.13 3.90 3hl6A1 VAL 170 HB 0.10 -0.09 0.14 -0.04 2.12 2.23 3hl6A1 VAL 170 HG13 -0.04 -0.04 -0.03 -0.04 0.97 0.82 3hl6A1 VAL 170 HG23 -0.06 0.04 0.12 -0.04 0.95 1.01 3hl6A1 PRO 171 HA -0.05 0.12 0.24 -0.51 4.44 4.24 3hl6A1 PRO 171 HB2 0.00 0.02 0.04 -0.04 2.28 2.29 3hl6A1 PRO 171 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 3hl6A1 PRO 171 HG2 -0.02 0.07 0.10 -0.04 2.03 2.13 3hl6A1 PRO 171 HG3 -0.03 0.10 0.12 -0.04 2.03 2.18 3hl6A1 PRO 171 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 3hl6A1 PRO 171 HD3 -0.03 0.19 0.26 -0.04 3.65 4.03 3hl6A1 GLU 172 H 0.08 0.17 -0.14 -0.55 8.60 8.17 3hl6A1 GLU 172 HA 0.11 0.03 0.41 -0.75 4.29 4.08 3hl6A1 GLU 172 HB2 0.34 0.00 0.01 -0.04 2.09 2.40 3hl6A1 GLU 172 HB3 0.27 0.02 -0.03 -0.04 1.99 2.21 3hl6A1 GLU 172 HG2 0.04 0.26 0.10 -0.04 2.34 2.71 3hl6A1 GLU 172 HG3 0.05 -0.04 0.07 -0.04 2.34 2.38 3hl6A1 LEU 173 H 0.14 0.36 -0.26 -0.55 8.37 8.06 3hl6A1 LEU 173 HA 0.04 0.04 0.47 -0.75 4.35 4.14 3hl6A1 LEU 173 HB2 0.09 0.15 0.01 -0.04 1.64 1.84 3hl6A1 LEU 173 HB3 0.19 -0.00 -0.07 -0.04 1.64 1.71 3hl6A1 LEU 173 HG 0.21 -0.04 -0.01 -0.04 1.64 1.76 3hl6A1 LEU 173 HD13 0.16 -0.02 0.00 -0.04 0.93 1.03 3hl6A1 LEU 173 HD23 -0.17 -0.00 -0.11 -0.04 0.89 0.57 3hl6A1 VAL 174 H -0.07 0.24 -0.16 -0.55 8.24 7.70 3hl6A1 VAL 174 HA -0.06 0.04 0.48 -0.75 4.13 3.84 3hl6A1 VAL 174 HB -0.12 -0.01 0.14 -0.04 2.12 2.09 3hl6A1 VAL 174 HG13 -0.14 -0.01 0.00 -0.04 0.97 0.79 3hl6A1 VAL 174 HG23 -0.53 0.01 -0.04 -0.04 0.95 0.34 3hl6A1 GLU 175 H 0.01 0.76 0.00 -0.55 8.60 8.82 3hl6A1 GLU 175 HA 0.02 0.01 0.35 -0.75 4.29 3.91 3hl6A1 GLU 175 HB2 0.03 0.11 0.07 -0.04 2.09 2.26 3hl6A1 GLU 175 HB3 0.07 -0.02 0.09 -0.04 1.99 2.09 3hl6A1 GLU 175 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.29 3hl6A1 GLU 175 HG3 0.03 -0.02 -0.07 -0.04 2.34 2.24 3hl6A1 GLY 176 H 0.11 0.72 0.01 -0.55 8.43 8.72 3hl6A1 GLY 176 HA2 0.09 -0.08 0.36 -0.51 4.01 3.87 3hl6A1 GLY 176 HA3 0.04 0.09 0.32 -0.51 4.01 3.95 3hl6A1 LEU 177 H 0.01 0.59 -0.19 -0.55 8.37 8.23 3hl6A1 LEU 177 HA -0.08 -0.04 0.45 -0.75 4.35 3.93 3hl6A1 LEU 177 HB2 -0.09 0.01 0.09 -0.04 1.64 1.61 3hl6A1 LEU 177 HB3 0.03 0.13 0.11 -0.04 1.64 1.87 3hl6A1 LEU 177 HG -0.36 -0.05 -0.06 -0.04 1.64 1.13 3hl6A1 LEU 177 HD13 -0.41 -0.01 -0.09 -0.04 0.93 0.37 3hl6A1 LEU 177 HD23 -0.69 -0.01 -0.08 -0.04 0.89 0.08 3hl6A1 LYS 178 H 0.03 0.64 -0.09 -0.55 8.42 8.44 3hl6A1 LYS 178 HA 0.04 -0.00 0.38 -0.75 4.32 3.98 3hl6A1 LYS 178 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 3hl6A1 LYS 178 HB3 0.03 0.06 0.17 -0.04 1.79 2.00 3hl6A1 LYS 178 HG2 0.03 -0.06 -0.23 -0.04 1.46 1.16 3hl6A1 LYS 178 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 3hl6A1 LYS 178 HD2 0.04 0.09 -0.02 -0.04 1.69 1.76 3hl6A1 LYS 178 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 3hl6A1 LYS 178 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.86 3hl6A1 LYS 178 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.98 3hl6A1 LEU 179 H 0.03 0.66 -0.00 -0.55 8.37 8.52 3hl6A1 LEU 179 HA 0.05 -0.01 0.43 -0.75 4.35 4.06 3hl6A1 LEU 179 HB2 0.03 0.10 0.18 -0.04 1.64 1.91 3hl6A1 LEU 179 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 3hl6A1 LEU 179 HG 0.04 0.15 -0.10 -0.04 1.64 1.69 3hl6A1 LEU 179 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 3hl6A1 LEU 179 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3hl6A1 VAL 180 H 0.03 0.61 0.04 -0.55 8.24 8.37 3hl6A1 VAL 180 HA 0.00 -0.03 0.30 -0.75 4.13 3.65 3hl6A1 VAL 180 HB 0.03 0.19 0.12 -0.04 2.12 2.43 3hl6A1 VAL 180 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.85 3hl6A1 VAL 180 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 3hl6A1 THR 181 H 0.08 0.38 -0.64 -0.55 8.28 7.55 3hl6A1 THR 181 HA 0.20 -0.02 0.44 -0.75 4.39 4.26 3hl6A1 THR 181 HB 0.12 0.21 0.20 -0.04 4.32 4.81 3hl6A1 THR 181 HG23 0.32 -0.05 -0.07 -0.04 1.22 1.38 3hl6A1 GLU 182 H 0.10 0.60 0.08 -0.55 8.60 8.82 3hl6A1 GLU 182 HA 0.06 -0.02 0.52 -0.75 4.29 4.09 3hl6A1 GLU 182 HB2 0.03 -0.05 0.12 -0.04 2.09 2.15 3hl6A1 GLU 182 HB3 0.06 0.12 0.22 -0.04 1.99 2.34 3hl6A1 GLU 182 HG2 0.03 0.05 -0.34 -0.04 2.34 2.04 3hl6A1 GLU 182 HG3 0.00 -0.07 0.01 -0.04 2.34 2.24 3hl6A1 PHE 183 H 0.20 0.65 -0.02 -0.55 8.34 8.61 3hl6A1 PHE 183 HA 0.01 -0.01 0.41 -0.75 4.62 4.28 3hl6A1 PHE 183 HB2 -0.02 -0.05 0.01 -0.04 3.15 3.05 3hl6A1 PHE 183 HB3 -0.02 0.14 0.03 -0.04 3.06 3.17 3hl6A1 PHE 183 HD2 -0.04 0.02 -0.23 -0.04 7.28 6.99 3hl6A1 PHE 183 HE2 0.10 -0.07 -0.15 -0.04 7.38 7.22 3hl6A1 PHE 183 HZ 0.19 0.09 -0.06 -0.04 7.32 7.50 3hl6A1 VAL 184 H 0.17 0.35 -0.46 -0.55 8.24 7.75 3hl6A1 VAL 184 HA -0.04 0.00 0.19 -0.75 4.13 3.54 3hl6A1 VAL 184 HB -0.18 -0.11 0.05 -0.04 2.12 1.84 3hl6A1 VAL 184 HG13 -0.11 0.03 0.02 -0.04 0.97 0.87 3hl6A1 VAL 184 HG23 0.25 0.02 0.09 -0.04 0.95 1.27 3hl6A1 GLN 185 H 0.03 0.34 -0.14 -0.55 8.47 8.16 3hl6A1 GLN 185 HA 0.00 -0.05 0.78 -0.75 4.36 4.35 3hl6A1 GLN 185 HB2 -0.03 0.04 0.25 -0.04 2.15 2.37 3hl6A1 GLN 185 HB3 -0.04 -0.14 0.22 -0.04 2.02 2.01 3hl6A1 GLN 185 HG2 0.03 0.25 0.22 -0.04 2.40 2.86 3hl6A1 GLN 185 HG3 -0.01 -0.09 0.06 -0.04 2.39 2.31 3hl6A1 GLN 185 HE21 -0.04 0.38 0.15 -0.04 6.97 7.42 3hl6A1 GLN 185 HE22 0.13 0.35 0.11 -0.04 7.69 8.24 3hl6A1 ASP 186 H 0.03 0.20 0.05 -0.55 8.40 8.14 3hl6A1 ASP 186 HA -0.21 0.31 -0.07 -0.75 4.63 3.91 3hl6A1 ASP 186 HB2 -0.16 -0.24 0.12 -0.04 2.71 2.40 3hl6A1 ASP 186 HB3 -0.05 0.17 0.13 -0.04 2.70 2.90 3hl6A1 GLU 187 H -0.03 0.05 -0.04 -0.55 8.60 8.03 3hl6A1 GLU 187 HA -0.04 -0.01 0.30 -0.75 4.29 3.79 3hl6A1 GLU 187 HB2 -0.03 -0.04 0.18 -0.04 2.09 2.16 3hl6A1 GLU 187 HB3 -0.04 0.02 -0.04 -0.04 1.99 1.89 3hl6A1 GLU 187 HG2 -0.06 0.58 0.18 -0.04 2.34 3.00 3hl6A1 GLU 187 HG3 -0.04 -0.07 0.15 -0.04 2.34 2.34 3hl6A1 ASN 188 H -0.04 0.00 -0.11 -0.55 8.53 7.84 3hl6A1 ASN 188 HA -0.04 0.06 0.28 -0.75 4.76 4.30 3hl6A1 ASN 188 HB2 -0.03 0.22 0.09 -0.04 2.88 3.12 3hl6A1 ASN 188 HB3 -0.02 -0.02 0.23 -0.04 2.79 2.94 3hl6A1 ASN 188 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 3hl6A1 ASN 188 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 3hl6A1 ALA 189 H -0.10 -0.06 -0.22 -0.55 8.40 7.48 3hl6A1 ALA 189 HA -0.06 0.04 0.30 -0.75 4.34 3.87 3hl6A1 ALA 189 HB3 -0.24 0.03 0.11 -0.04 1.41 1.27 3hl6A1 THR 190 H 0.01 0.01 0.22 -0.55 8.28 7.97 3hl6A1 THR 190 HA 0.03 0.35 0.47 -0.75 4.39 4.48 3hl6A1 THR 190 HB 0.03 -0.05 0.18 -0.04 4.32 4.44 3hl6A1 THR 190 HG23 0.00 0.06 0.04 -0.04 1.22 1.29 3hl6A1 GLN 191 H 0.05 0.24 0.20 -0.55 8.47 8.41 3hl6A1 GLN 191 HA 0.10 0.15 0.40 -0.75 4.36 4.26 3hl6A1 GLN 191 HB2 0.03 0.03 0.19 -0.04 2.15 2.37 3hl6A1 GLN 191 HB3 0.05 0.00 -0.00 -0.04 2.02 2.03 3hl6A1 GLN 191 HG2 0.01 0.05 0.07 -0.04 2.40 2.48 3hl6A1 GLN 191 HG3 0.02 -0.01 0.03 -0.04 2.39 2.40 3hl6A1 GLN 191 HE21 -0.21 0.01 0.05 -0.04 6.97 6.79 3hl6A1 GLN 191 HE22 -0.04 -0.01 0.04 -0.04 7.69 7.63 3hl6A1 GLU 192 H 0.07 0.01 -0.49 -0.55 8.60 7.64 3hl6A1 GLU 192 HA 0.08 0.10 0.37 -0.75 4.29 4.08 3hl6A1 GLU 192 HB2 0.05 0.03 -0.01 -0.04 2.09 2.12 3hl6A1 GLU 192 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 3hl6A1 GLU 192 HG2 0.04 -0.14 0.05 -0.04 2.34 2.26 3hl6A1 GLU 192 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 3hl6A1 ASP 193 H 0.10 0.12 -0.07 -0.55 8.40 8.00 3hl6A1 ASP 193 HA 0.10 0.04 0.48 -0.75 4.63 4.50 3hl6A1 ASP 193 HB2 0.09 0.11 0.16 -0.04 2.71 3.03 3hl6A1 ASP 193 HB3 0.10 0.08 0.01 -0.04 2.70 2.85 3hl6A1 TYR 194 H 0.36 0.44 -0.13 -0.55 8.29 8.41 3hl6A1 TYR 194 HA 0.20 0.04 0.45 -0.75 4.56 4.50 3hl6A1 TYR 194 HB2 0.23 0.11 0.04 -0.04 3.06 3.39 3hl6A1 TYR 194 HB3 0.11 0.12 0.09 -0.04 2.98 3.26 3hl6A1 TYR 194 HD2 -0.07 0.08 -0.35 -0.04 7.15 6.78 3hl6A1 TYR 194 HE2 -0.09 0.04 -0.06 -0.04 6.85 6.70 3hl6A1 LYS 195 H 0.22 0.38 -0.31 -0.55 8.42 8.16 3hl6A1 LYS 195 HA 0.06 -0.00 0.31 -0.75 4.32 3.94 3hl6A1 LYS 195 HB2 0.14 -0.04 0.09 -0.04 1.87 2.01 3hl6A1 LYS 195 HB3 0.17 0.17 0.17 -0.04 1.79 2.25 3hl6A1 LYS 195 HG2 0.07 0.08 0.04 -0.04 1.46 1.61 3hl6A1 LYS 195 HG3 0.04 -0.01 -0.49 -0.04 1.46 0.96 3hl6A1 LYS 195 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 3hl6A1 LYS 195 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 3hl6A1 LYS 195 HE2 0.06 0.01 -0.02 -0.04 2.99 2.99 3hl6A1 LYS 195 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3hl6A1 ALA 196 H 0.04 0.45 -0.18 -0.55 8.40 8.16 3hl6A1 ALA 196 HA -0.00 0.02 0.59 -0.75 4.34 4.19 3hl6A1 ALA 196 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3hl6A1 LEU 197 H -0.06 0.60 -0.07 -0.55 8.37 8.29 3hl6A1 LEU 197 HA -0.07 -0.02 0.42 -0.75 4.35 3.92 3hl6A1 LEU 197 HB2 -0.07 0.02 0.10 -0.04 1.64 1.64 3hl6A1 LEU 197 HB3 -0.47 0.20 0.23 -0.04 1.64 1.56 3hl6A1 LEU 197 HG -0.35 -0.03 -0.23 -0.04 1.64 0.99 3hl6A1 LEU 197 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 3hl6A1 LEU 197 HD23 -0.84 0.01 -0.04 -0.04 0.89 -0.02 3hl6A1 GLU 198 H -0.45 0.68 -0.06 -0.55 8.60 8.23 3hl6A1 GLU 198 HA -0.26 -0.01 0.16 -0.75 4.29 3.43 3hl6A1 GLU 198 HB2 -0.67 0.02 0.06 -0.04 2.09 1.46 3hl6A1 GLU 198 HB3 -0.22 0.06 0.12 -0.04 1.99 1.91 3hl6A1 GLU 198 HG2 -0.04 0.01 -0.38 -0.04 2.34 1.89 3hl6A1 GLU 198 HG3 -0.06 -0.04 -0.02 -0.04 2.34 2.19 3hl6A1 ARG 199 H -0.08 0.46 -0.22 -0.55 8.46 8.07 3hl6A1 ARG 199 HA -0.03 0.01 0.35 -0.75 4.34 3.91 3hl6A1 ARG 199 HB2 -0.02 -0.05 0.05 -0.04 1.90 1.84 3hl6A1 ARG 199 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 3hl6A1 ARG 199 HG2 -0.03 0.23 0.24 -0.04 1.67 2.07 3hl6A1 ARG 199 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 3hl6A1 ARG 199 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 3hl6A1 ARG 199 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 3hl6A1 LYS 200 H -0.05 0.47 -0.21 -0.55 8.42 8.08 3hl6A1 LYS 200 HA -0.02 -0.01 0.46 -0.75 4.32 4.00 3hl6A1 LYS 200 HB2 -0.02 0.19 0.22 -0.04 1.87 2.22 3hl6A1 LYS 200 HB3 0.00 -0.09 0.00 -0.04 1.79 1.67 3hl6A1 LYS 200 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.38 3hl6A1 LYS 200 HG3 -0.01 0.09 0.08 -0.04 1.46 1.58 3hl6A1 LYS 200 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 3hl6A1 LYS 200 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 3hl6A1 LYS 200 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3hl6A1 LYS 200 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 3hl6A1 LEU 201 H -0.03 0.69 0.06 -0.55 8.37 8.54 3hl6A1 LEU 201 HA 0.16 -0.06 0.43 -0.75 4.35 4.13 3hl6A1 LEU 201 HB2 -0.02 0.10 0.10 -0.04 1.64 1.77 3hl6A1 LEU 201 HB3 0.18 0.00 -0.01 -0.04 1.64 1.77 3hl6A1 LEU 201 HG -0.03 0.06 0.02 -0.04 1.64 1.65 3hl6A1 LEU 201 HD13 -0.11 0.01 -0.05 -0.04 0.93 0.73 3hl6A1 LEU 201 HD23 0.15 -0.01 0.03 -0.04 0.89 1.02 3hl6A1 ASN 202 H -0.03 0.74 -0.24 -0.55 8.53 8.46 3hl6A1 ASN 202 HA -0.06 -0.03 0.40 -0.75 4.76 4.32 3hl6A1 ASN 202 HB2 -0.03 0.11 0.15 -0.04 2.88 3.07 3hl6A1 ASN 202 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 3hl6A1 ASN 202 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.88 3hl6A1 ASN 202 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 3hl6A1 ASP 203 H -0.04 0.57 -0.02 -0.55 8.40 8.36 3hl6A1 ASP 203 HA -0.05 -0.01 0.59 -0.75 4.63 4.42 3hl6A1 ASP 203 HB2 -0.03 0.11 0.28 -0.04 2.71 3.03 3hl6A1 ASP 203 HB3 -0.03 -0.10 0.01 -0.04 2.70 2.54 3hl6A1 LEU 204 H -0.08 0.81 0.06 -0.55 8.37 8.62 3hl6A1 LEU 204 HA -0.07 -0.06 0.39 -0.75 4.35 3.84 3hl6A1 LEU 204 HB2 -0.06 0.15 0.23 -0.04 1.64 1.92 3hl6A1 LEU 204 HB3 0.03 -0.10 0.06 -0.04 1.64 1.59 3hl6A1 LEU 204 HG 0.01 0.12 0.04 -0.04 1.64 1.76 3hl6A1 LEU 204 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 3hl6A1 LEU 204 HD23 0.03 -0.04 0.02 -0.04 0.89 0.86 3hl6A1 LYS 205 H -0.65 0.91 0.06 -0.55 8.42 8.18 3hl6A1 LYS 205 HA -0.88 -0.07 0.48 -0.75 4.32 3.10 3hl6A1 LYS 205 HB2 -0.40 0.04 0.09 -0.04 1.87 1.56 3hl6A1 LYS 205 HB3 -0.18 0.21 0.15 -0.04 1.79 1.94 3hl6A1 LYS 205 HG2 -0.01 -0.01 -0.21 -0.04 1.46 1.19 3hl6A1 LYS 205 HG3 0.09 -0.10 -0.06 -0.04 1.46 1.35 3hl6A1 LYS 205 HD2 0.04 0.09 0.01 -0.04 1.69 1.79 3hl6A1 LYS 205 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 3hl6A1 LYS 205 HE2 -0.12 -0.04 -0.07 -0.04 2.99 2.72 3hl6A1 LYS 205 HE3 -0.06 -0.08 -0.16 -0.04 2.99 2.65 3hl6A1 ALA 206 H -0.10 0.53 -0.17 -0.55 8.40 8.12 3hl6A1 ALA 206 HA 0.03 -0.09 0.33 -0.75 4.34 3.86 3hl6A1 ALA 206 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 3hl6A1 SER 207 H -0.05 0.54 -0.05 -0.55 8.46 8.35 3hl6A1 SER 207 HA -0.03 0.05 0.68 -0.75 4.49 4.44 3hl6A1 SER 207 HB2 -0.03 -0.03 0.11 -0.04 3.95 3.96 3hl6A1 SER 207 HB3 -0.04 0.09 0.19 -0.04 3.93 4.13 3hl6A1 TYR 208 H -0.01 0.78 0.04 -0.55 8.29 8.55 3hl6A1 TYR 208 HA -0.12 -0.07 0.36 -0.75 4.56 3.98 3hl6A1 TYR 208 HB2 -0.12 -0.07 0.08 -0.04 3.06 2.91 3hl6A1 TYR 208 HB3 -0.34 0.12 0.14 -0.04 2.98 2.86 3hl6A1 TYR 208 HD2 -0.64 -0.02 -0.19 -0.04 7.15 6.27 3hl6A1 TYR 208 HE2 -0.17 -0.05 -0.05 -0.04 6.85 6.55 3hl6A1 TYR 209 H 0.13 0.49 -0.19 -0.55 8.29 8.17 3hl6A1 TYR 209 HA 0.08 0.11 0.49 -0.75 4.56 4.49 3hl6A1 TYR 209 HB2 0.02 0.07 0.01 -0.04 3.06 3.13 3hl6A1 TYR 209 HB3 0.04 -0.03 0.05 -0.04 2.98 2.99 3hl6A1 TYR 209 HD2 0.06 0.09 -0.02 -0.04 7.15 7.24 3hl6A1 TYR 209 HE2 0.15 -0.03 -0.08 -0.04 6.85 6.85 3hl6A1 SER 210 H -0.01 0.37 -0.47 -0.55 8.46 7.80 3hl6A1 SER 210 HA 0.00 0.12 0.32 -0.75 4.49 4.17 3hl6A1 SER 210 HB2 0.01 0.04 0.20 -0.04 3.95 4.16 3hl6A1 SER 210 HB3 -0.01 -0.07 0.17 -0.04 3.93 3.98 3hl6A1 LEU 211 H 0.09 0.04 -0.37 -0.55 8.37 7.59 3hl6A1 LEU 211 HA 0.03 0.02 0.56 -0.75 4.35 4.21 3hl6A1 LEU 211 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 3hl6A1 LEU 211 HB3 0.01 0.11 -0.16 -0.04 1.64 1.55 3hl6A1 LEU 211 HG -0.00 -0.00 -0.01 -0.04 1.64 1.58 3hl6A1 LEU 211 HD13 0.09 0.02 -0.10 -0.04 0.93 0.90 3hl6A1 LEU 211 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 3hl6A1 SER 212 H 0.01 0.16 0.08 -0.55 8.46 8.17 3hl6A1 SER 212 HA -0.00 0.12 0.67 -0.75 4.49 4.53 3hl6A1 SER 212 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 3hl6A1 SER 212 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 3hl6A1 LYS 213 H -0.00 0.28 -0.29 -0.55 8.42 7.85 3hl6A1 LYS 213 HA -0.01 0.05 0.23 -0.75 4.32 3.84 3hl6A1 LYS 213 HB2 -0.00 0.12 -0.21 -0.04 1.87 1.74 3hl6A1 LYS 213 HB3 -0.01 -0.10 0.11 -0.04 1.79 1.74 3hl6A1 LYS 213 HG2 -0.00 -0.06 -0.22 -0.04 1.46 1.14 3hl6A1 LYS 213 HG3 -0.00 0.00 -0.08 -0.04 1.46 1.34 3hl6A1 LYS 213 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.64 3hl6A1 LYS 213 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 3hl6A1 LYS 213 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3hl6A1 LYS 213 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 3hl6A1 LEU 214 H -0.01 0.03 0.04 -0.55 8.37 7.89 3hl6A1 LEU 214 HA -0.01 0.00 0.21 -0.75 4.35 3.80 3hl6A1 LEU 214 HB2 -0.01 0.22 -0.33 -0.04 1.64 1.48 3hl6A1 LEU 214 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 3hl6A1 LEU 214 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 3hl6A1 LEU 214 HD13 -0.00 0.06 -0.01 -0.04 0.93 0.93 3hl6A1 LEU 214 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84