============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 16 1.000 17.079 17.077 -6.893 -99.200 -91.000 PHE 37 1.000 15.606 9.430 -10.956 -99.200 -91.000 TYR 43 0.840 22.669 12.746 -12.696 -99.200 -91.000 PHE 49 1.000 27.761 10.479 5.472 -99.200 -91.000 TRP 61 1.040 25.905 2.096 0.035 -99.200 -91.000 TRP6 61 1.020 26.858 0.414 -1.333 -99.200 -91.000 PHE 90 1.000 28.963 -2.353 3.611 -99.200 -91.000 HIS 94 0.900 26.674 -4.294 -2.810 -99.200 -91.000 TRP 107 1.040 10.884 4.732 -14.113 -99.200 -91.000 TRP6 107 1.020 12.063 6.776 -14.241 -99.200 -91.000 HIS 139 0.900 4.060 0.519 -4.231 -99.200 -91.000 HIS 142 0.900 7.696 0.378 -11.564 -99.200 -91.000 HIS 145 0.900 4.247 12.365 -7.832 -99.200 -91.000 HIS 156 0.900 3.066 12.611 6.065 -99.200 -91.000 HIS 171 0.900 10.213 28.051 -4.021 -99.200 -91.000 HIS 172 0.900 18.701 33.886 -4.532 -99.200 -91.000 HIS 173 0.900 17.151 37.845 -5.119 -99.200 -91.000 TRP 176 1.040 19.797 30.221 -7.124 -99.200 -91.000 TRP6 176 1.020 20.231 29.838 -4.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3it6A1 THR 7 HA -0.08 -0.08 0.23 -0.75 4.39 3.70 3it6A1 THR 8 H -0.04 0.05 0.13 -0.55 8.28 7.87 3it6A1 THR 8 HA -0.12 0.21 0.76 -0.75 4.39 4.48 3it6A1 THR 8 HB -0.06 -0.01 0.18 -0.04 4.32 4.39 3it6A1 THR 8 HG23 -0.13 0.01 -0.16 -0.04 1.22 0.91 3it6A1 ARG 9 H -0.04 0.77 0.37 -0.55 8.46 9.00 3it6A1 ARG 9 HA -0.02 0.14 0.99 -0.75 4.34 4.70 3it6A1 ARG 9 HB2 0.05 -0.05 0.01 -0.04 1.90 1.87 3it6A1 ARG 9 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.74 3it6A1 ARG 9 HG2 -0.02 0.01 -0.34 -0.04 1.67 1.27 3it6A1 ARG 9 HG3 -0.02 0.19 -0.21 -0.04 1.67 1.59 3it6A1 ARG 9 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.10 3it6A1 ARG 9 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.08 3it6A1 LEU 10 H -0.01 0.20 0.16 -0.55 8.37 8.18 3it6A1 LEU 10 HA -0.03 0.20 1.06 -0.75 4.35 4.83 3it6A1 LEU 10 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.54 3it6A1 LEU 10 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.72 3it6A1 LEU 10 HG -0.02 0.01 -0.30 -0.04 1.64 1.29 3it6A1 LEU 10 HD13 -0.03 0.01 -0.20 -0.04 0.93 0.67 3it6A1 LEU 10 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 3it6A1 LEU 11 H -0.02 0.82 0.35 -0.55 8.37 8.98 3it6A1 LEU 11 HA 0.01 0.12 1.12 -0.75 4.35 4.85 3it6A1 LEU 11 HB2 0.09 0.01 0.08 -0.04 1.64 1.78 3it6A1 LEU 11 HB3 0.04 0.13 -0.02 -0.04 1.64 1.75 3it6A1 LEU 11 HG 0.06 -0.12 -0.57 -0.04 1.64 0.96 3it6A1 LEU 11 HD13 0.11 0.00 -0.09 -0.04 0.93 0.91 3it6A1 LEU 11 HD23 0.02 0.02 -0.03 -0.04 0.89 0.85 3it6A1 ARG 12 H 0.00 0.12 0.17 -0.55 8.46 8.19 3it6A1 ARG 12 HA -0.01 0.21 0.78 -0.75 4.34 4.57 3it6A1 ARG 12 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 3it6A1 ARG 12 HB3 -0.01 -0.06 0.24 -0.04 1.80 1.93 3it6A1 ARG 12 HG2 -0.01 0.10 0.11 -0.04 1.67 1.83 3it6A1 ARG 12 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.66 3it6A1 ARG 12 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.21 3it6A1 ARG 12 HD3 -0.01 0.01 0.08 -0.04 3.22 3.26 3it6A1 ALA 13 H -0.00 0.18 0.11 -0.55 8.40 8.15 3it6A1 ALA 13 HA 0.01 0.00 0.25 -0.75 4.34 3.85 3it6A1 ALA 13 HB3 0.02 0.05 0.07 -0.04 1.41 1.50 3it6A1 GLN 14 H -0.00 0.17 -0.48 -0.55 8.47 7.62 3it6A1 GLN 14 HA 0.02 0.08 0.64 -0.75 4.36 4.34 3it6A1 GLN 14 HB2 0.02 0.19 -0.19 -0.04 2.15 2.13 3it6A1 GLN 14 HB3 0.02 -0.02 -0.14 -0.04 2.02 1.84 3it6A1 GLN 14 HG2 0.06 -0.05 -0.01 -0.04 2.40 2.36 3it6A1 GLN 14 HG3 0.05 0.09 -0.44 -0.04 2.39 2.05 3it6A1 GLN 14 HE21 0.11 -0.01 -0.07 -0.04 6.97 6.96 3it6A1 GLN 14 HE22 0.07 0.04 -0.11 -0.04 7.69 7.64 3it6A1 GLY 15 H -0.01 0.09 -0.04 -0.55 8.43 7.93 3it6A1 GLY 15 HA2 -0.05 0.36 0.88 -0.51 4.01 4.69 3it6A1 GLY 15 HA3 -0.03 -0.04 0.13 -0.51 4.01 3.56 3it6A1 VAL 16 H -0.05 0.16 -0.00 -0.55 8.24 7.80 3it6A1 VAL 16 HA -0.15 0.13 0.12 -0.75 4.13 3.47 3it6A1 VAL 16 HB -0.17 0.11 -0.02 -0.04 2.12 1.99 3it6A1 VAL 16 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.73 3it6A1 VAL 16 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.75 3it6A1 THR 17 H -0.02 -0.10 -0.27 -0.55 8.28 7.34 3it6A1 THR 17 HA 0.08 0.34 0.84 -0.75 4.39 4.89 3it6A1 THR 17 HB 0.03 0.29 0.11 -0.04 4.32 4.71 3it6A1 THR 17 HG23 -0.00 -0.00 -0.25 -0.04 1.22 0.92 3it6A1 ALA 18 H -0.01 0.17 -0.40 -0.55 8.40 7.62 3it6A1 ALA 18 HA 0.08 0.05 0.59 -0.75 4.34 4.31 3it6A1 ALA 18 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.31 3it6A1 PRO 19 HA 0.12 0.01 0.58 -0.51 4.44 4.64 3it6A1 PRO 19 HB2 0.25 0.13 -0.11 -0.04 2.28 2.51 3it6A1 PRO 19 HB3 0.13 0.10 0.10 -0.04 2.02 2.31 3it6A1 PRO 19 HG2 -0.16 0.06 0.01 -0.04 2.03 1.90 3it6A1 PRO 19 HG3 -0.03 -0.09 -0.25 -0.04 2.03 1.62 3it6A1 PRO 19 HD2 -0.04 0.30 -0.19 -0.04 3.68 3.71 3it6A1 PRO 19 HD3 -0.05 0.07 0.01 -0.04 3.65 3.63 3it6A1 ALA 20 H 0.14 0.06 0.16 -0.55 8.40 8.21 3it6A1 ALA 20 HA 0.11 0.09 0.58 -0.75 4.34 4.36 3it6A1 ALA 20 HB3 0.07 0.00 0.13 -0.04 1.41 1.56 3it6A1 GLY 21 H 0.04 0.08 0.22 -0.55 8.43 8.23 3it6A1 GLY 21 HA2 -0.14 0.01 0.34 -0.51 4.01 3.72 3it6A1 GLY 21 HA3 -0.29 0.23 0.74 -0.51 4.01 4.17 3it6A1 PHE 22 H 0.12 0.17 0.14 -0.55 8.34 8.22 3it6A1 PHE 22 HA -0.01 0.38 1.16 -0.75 4.62 5.40 3it6A1 PHE 22 HB2 0.00 0.09 0.04 -0.04 3.15 3.25 3it6A1 PHE 22 HB3 0.00 -0.05 -0.05 -0.04 3.06 2.92 3it6A1 PHE 22 HD2 -0.02 0.02 -0.35 -0.04 7.28 6.88 3it6A1 PHE 22 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 3it6A1 PHE 22 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 3it6A1 ARG 23 H 0.25 0.59 0.30 -0.55 8.46 9.05 3it6A1 ARG 23 HA 0.09 0.24 0.56 -0.75 4.34 4.47 3it6A1 ARG 23 HB2 0.25 0.02 -0.08 -0.04 1.90 2.05 3it6A1 ARG 23 HB3 0.06 -0.06 -0.24 -0.04 1.80 1.51 3it6A1 ARG 23 HG2 0.16 -0.16 -0.24 -0.04 1.67 1.39 3it6A1 ARG 23 HG3 0.25 -0.02 -0.33 -0.04 1.67 1.53 3it6A1 ARG 23 HD2 0.07 0.04 -0.19 -0.04 3.22 3.10 3it6A1 ARG 23 HD3 0.11 0.17 -0.30 -0.04 3.22 3.16 3it6A1 ALA 24 H -0.06 0.60 0.35 -0.55 8.40 8.74 3it6A1 ALA 24 HA 0.01 0.36 0.82 -0.75 4.34 4.78 3it6A1 ALA 24 HB3 -0.02 -0.04 -0.19 -0.04 1.41 1.12 3it6A1 ALA 25 H -0.03 0.52 0.40 -0.55 8.40 8.74 3it6A1 ALA 25 HA -0.03 0.08 0.52 -0.75 4.34 4.16 3it6A1 ALA 25 HB3 -0.05 0.05 -0.12 -0.04 1.41 1.25 3it6A1 GLY 26 H -0.03 0.28 0.13 -0.55 8.43 8.26 3it6A1 GLY 26 HA2 -0.02 0.40 0.88 -0.51 4.01 4.76 3it6A1 GLY 26 HA3 -0.00 0.07 0.05 -0.51 4.01 3.61 3it6A1 VAL 27 H -0.03 0.60 0.33 -0.55 8.24 8.59 3it6A1 VAL 27 HA -0.03 0.21 0.94 -0.75 4.13 4.50 3it6A1 VAL 27 HB 0.02 0.07 0.02 -0.04 2.12 2.18 3it6A1 VAL 27 HG13 -0.42 0.01 -0.27 -0.04 0.97 0.24 3it6A1 VAL 27 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 3it6A1 ALA 28 H 0.05 0.24 0.11 -0.55 8.40 8.26 3it6A1 ALA 28 HA 0.02 0.02 0.82 -0.75 4.34 4.45 3it6A1 ALA 28 HB3 0.03 0.02 -0.07 -0.04 1.41 1.34 3it6A1 ALA 29 H 0.02 0.07 0.15 -0.55 8.40 8.10 3it6A1 ALA 29 HA 0.04 0.27 0.73 -0.75 4.34 4.63 3it6A1 ALA 29 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 3it6A1 GLY 30 H 0.02 0.05 0.01 -0.55 8.43 7.96 3it6A1 GLY 30 HA2 0.01 0.12 0.24 -0.51 4.01 3.87 3it6A1 GLY 30 HA3 0.01 0.19 0.62 -0.51 4.01 4.31 3it6A1 ILE 31 H 0.01 -0.03 -0.19 -0.55 8.25 7.48 3it6A1 ILE 31 HA 0.00 0.09 0.55 -0.75 4.18 4.07 3it6A1 ILE 31 HB 0.00 -0.01 0.05 -0.04 1.89 1.89 3it6A1 ILE 31 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.40 3it6A1 ILE 31 HG13 0.00 -0.11 -0.13 -0.04 1.21 0.93 3it6A1 ILE 31 HG23 -0.00 0.03 0.01 -0.04 0.93 0.93 3it6A1 ILE 31 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 3it6A1 LYS 32 H 0.01 -0.00 -0.08 -0.55 8.42 7.79 3it6A1 LYS 32 HA 0.01 0.17 0.86 -0.75 4.32 4.60 3it6A1 LYS 32 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 3it6A1 LYS 32 HB3 0.01 -0.15 -0.00 -0.04 1.79 1.61 3it6A1 LYS 32 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 3it6A1 LYS 32 HG3 0.01 0.01 -0.13 -0.04 1.46 1.30 3it6A1 LYS 32 HD2 0.01 0.17 -0.18 -0.04 1.69 1.66 3it6A1 LYS 32 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 3it6A1 LYS 32 HE2 0.01 -0.11 0.08 -0.04 2.99 2.93 3it6A1 LYS 32 HE3 0.01 -0.17 -0.03 -0.04 2.99 2.77 3it6A1 ALA 33 H 0.00 0.21 0.15 -0.55 8.40 8.22 3it6A1 ALA 33 HA 0.00 0.14 0.33 -0.75 4.34 4.06 3it6A1 ALA 33 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3it6A1 SER 34 H 0.01 -0.01 -0.39 -0.55 8.46 7.52 3it6A1 SER 34 HA 0.01 0.14 0.41 -0.75 4.49 4.29 3it6A1 SER 34 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 3it6A1 SER 34 HB3 0.01 0.02 0.05 -0.04 3.93 3.96 3it6A1 GLY 35 H 0.01 0.51 -0.32 -0.55 8.43 8.08 3it6A1 GLY 35 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 3it6A1 GLY 35 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 3it6A1 ALA 36 H 0.01 -0.08 -0.38 -0.55 8.40 7.41 3it6A1 ALA 36 HA 0.01 0.13 0.57 -0.75 4.34 4.30 3it6A1 ALA 36 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 3it6A1 LEU 37 H 0.02 0.11 0.03 -0.55 8.37 7.98 3it6A1 LEU 37 HA 0.02 -0.03 0.15 -0.75 4.35 3.73 3it6A1 LEU 37 HB2 0.05 0.05 -0.20 -0.04 1.64 1.50 3it6A1 LEU 37 HB3 0.02 -0.00 -0.16 -0.04 1.64 1.45 3it6A1 LEU 37 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 3it6A1 LEU 37 HD13 0.00 0.00 -0.08 -0.04 0.93 0.82 3it6A1 LEU 37 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 3it6A1 ASP 38 H 0.01 0.31 0.43 -0.55 8.40 8.60 3it6A1 ASP 38 HA 0.01 0.50 0.84 -0.75 4.63 5.23 3it6A1 ASP 38 HB2 0.01 0.06 0.09 -0.04 2.71 2.82 3it6A1 ASP 38 HB3 0.01 0.12 -0.19 -0.04 2.70 2.60 3it6A1 LEU 39 H 0.01 0.26 0.39 -0.55 8.37 8.48 3it6A1 LEU 39 HA -0.00 0.35 1.11 -0.75 4.35 5.05 3it6A1 LEU 39 HB2 0.00 -0.08 -0.03 -0.04 1.64 1.49 3it6A1 LEU 39 HB3 -0.00 -0.07 0.11 -0.04 1.64 1.63 3it6A1 LEU 39 HG -0.02 0.05 -0.25 -0.04 1.64 1.39 3it6A1 LEU 39 HD13 -0.02 0.05 -0.07 -0.04 0.93 0.86 3it6A1 LEU 39 HD23 -0.01 -0.00 -0.23 -0.04 0.89 0.61 3it6A1 ALA 40 H -0.01 0.89 0.36 -0.55 8.40 9.10 3it6A1 ALA 40 HA -0.02 0.29 1.19 -0.75 4.34 5.06 3it6A1 ALA 40 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 3it6A1 LEU 41 H -0.02 0.54 0.35 -0.55 8.37 8.69 3it6A1 LEU 41 HA 0.00 0.34 1.05 -0.75 4.35 4.98 3it6A1 LEU 41 HB2 -0.05 -0.04 -0.11 -0.04 1.64 1.40 3it6A1 LEU 41 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.51 3it6A1 LEU 41 HG -0.00 0.01 -0.40 -0.04 1.64 1.21 3it6A1 LEU 41 HD13 0.01 0.05 -0.08 -0.04 0.93 0.87 3it6A1 LEU 41 HD23 -0.19 0.01 -0.22 -0.04 0.89 0.44 3it6A1 VAL 42 H 0.05 0.67 0.35 -0.55 8.24 8.76 3it6A1 VAL 42 HA 0.08 0.24 0.97 -0.75 4.13 4.67 3it6A1 VAL 42 HB 0.05 -0.07 0.13 -0.04 2.12 2.20 3it6A1 VAL 42 HG13 0.07 0.02 -0.12 -0.04 0.97 0.89 3it6A1 VAL 42 HG23 -0.00 -0.03 -0.14 -0.04 0.95 0.74 3it6A1 PHE 43 H 0.25 0.71 0.32 -0.55 8.34 9.06 3it6A1 PHE 43 HA 0.05 0.21 1.08 -0.75 4.62 5.22 3it6A1 PHE 43 HB2 -0.09 -0.04 -0.21 -0.04 3.15 2.78 3it6A1 PHE 43 HB3 -0.05 -0.08 0.00 -0.04 3.06 2.89 3it6A1 PHE 43 HD2 -0.03 -0.10 -0.15 -0.04 7.28 6.96 3it6A1 PHE 43 HE2 0.14 -0.04 -0.14 -0.04 7.38 7.30 3it6A1 PHE 43 HZ 0.29 -0.00 -0.11 -0.04 7.32 7.46 3it6A1 ASN 44 H -0.28 0.86 0.35 -0.55 8.53 8.91 3it6A1 ASN 44 HA -0.68 0.21 1.04 -0.75 4.76 4.58 3it6A1 ASN 44 HB2 0.01 -0.06 0.08 -0.04 2.88 2.86 3it6A1 ASN 44 HB3 0.01 0.02 0.32 -0.04 2.79 3.09 3it6A1 ASN 44 HD21 -0.23 -0.04 0.03 -0.04 7.03 6.75 3it6A1 ASN 44 HD22 0.05 0.02 0.04 -0.04 7.74 7.81 3it6A1 GLU 45 H -0.50 0.68 0.23 -0.55 8.60 8.47 3it6A1 GLU 45 HA -0.24 0.06 0.44 -0.75 4.29 3.79 3it6A1 GLU 45 HB2 -0.14 -0.05 -0.03 -0.04 2.09 1.83 3it6A1 GLU 45 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 3it6A1 GLU 45 HG2 0.35 0.02 -0.04 -0.04 2.34 2.63 3it6A1 GLU 45 HG3 0.28 -0.01 -0.18 -0.04 2.34 2.38 3it6A1 GLY 46 H -0.49 0.11 -0.17 -0.55 8.43 7.33 3it6A1 GLY 46 HA2 -0.93 0.21 0.15 -0.51 4.01 2.92 3it6A1 GLY 46 HA3 -0.28 0.16 0.71 -0.51 4.01 4.09 3it6A1 PRO 47 HA -0.16 0.12 0.37 -0.51 4.44 4.27 3it6A1 PRO 47 HB2 -0.09 -0.00 -0.01 -0.04 2.28 2.15 3it6A1 PRO 47 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 3it6A1 PRO 47 HG2 -0.11 -0.02 0.09 -0.04 2.03 1.95 3it6A1 PRO 47 HG3 -0.07 0.02 0.09 -0.04 2.03 2.03 3it6A1 PRO 47 HD2 -0.13 0.13 0.44 -0.04 3.68 4.08 3it6A1 PRO 47 HD3 -0.09 0.09 0.13 -0.04 3.65 3.73 3it6A1 ASP 48 H -0.33 0.17 0.01 -0.55 8.40 7.70 3it6A1 ASP 48 HA -0.23 0.17 0.85 -0.75 4.63 4.67 3it6A1 ASP 48 HB2 -0.18 0.06 0.07 -0.04 2.71 2.62 3it6A1 ASP 48 HB3 -0.12 -0.10 0.14 -0.04 2.70 2.58 3it6A1 TYR 49 H -0.03 0.08 0.17 -0.55 8.29 7.96 3it6A1 TYR 49 HA -0.06 0.26 0.78 -0.75 4.56 4.79 3it6A1 TYR 49 HB2 -0.03 -0.07 0.04 -0.04 3.06 2.96 3it6A1 TYR 49 HB3 -0.03 0.12 0.14 -0.04 2.98 3.17 3it6A1 TYR 49 HD2 -0.09 0.03 0.04 -0.04 7.15 7.10 3it6A1 TYR 49 HE2 -0.15 0.20 -0.08 -0.04 6.85 6.78 3it6A1 ALA 50 H -0.02 -0.04 0.10 -0.55 8.40 7.90 3it6A1 ALA 50 HA 0.03 0.32 0.60 -0.75 4.34 4.54 3it6A1 ALA 50 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.45 3it6A1 ALA 51 H 0.02 0.47 0.27 -0.55 8.40 8.61 3it6A1 ALA 51 HA 0.02 0.09 0.69 -0.75 4.34 4.39 3it6A1 ALA 51 HB3 0.05 0.01 -0.27 -0.04 1.41 1.15 3it6A1 ALA 52 H -0.00 0.28 0.17 -0.55 8.40 8.30 3it6A1 ALA 52 HA 0.01 0.17 0.55 -0.75 4.34 4.32 3it6A1 ALA 52 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 3it6A1 GLY 53 H 0.00 0.28 0.15 -0.55 8.43 8.31 3it6A1 GLY 53 HA2 -0.22 0.13 0.82 -0.51 4.01 4.23 3it6A1 GLY 53 HA3 -0.13 0.06 0.22 -0.51 4.01 3.65 3it6A1 VAL 54 H -0.49 0.23 0.15 -0.55 8.24 7.57 3it6A1 VAL 54 HA -0.20 0.24 0.66 -0.75 4.13 4.06 3it6A1 VAL 54 HB -0.09 -0.09 -0.01 -0.04 2.12 1.88 3it6A1 VAL 54 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.72 3it6A1 VAL 54 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.68 3it6A1 PHE 55 H 0.09 0.70 0.19 -0.55 8.34 8.76 3it6A1 PHE 55 HA 0.01 0.13 0.94 -0.75 4.62 4.95 3it6A1 PHE 55 HB2 0.01 0.13 -0.03 -0.04 3.15 3.22 3it6A1 PHE 55 HB3 0.02 -0.09 0.10 -0.04 3.06 3.05 3it6A1 PHE 55 HD2 0.02 0.04 -0.08 -0.04 7.28 7.22 3it6A1 PHE 55 HE2 0.02 0.05 -0.15 -0.04 7.38 7.25 3it6A1 PHE 55 HZ 0.01 0.08 -0.24 -0.04 7.32 7.12 3it6A1 THR 56 H 0.18 0.09 0.18 -0.55 8.28 8.18 3it6A1 THR 56 HA 0.06 0.09 0.49 -0.75 4.39 4.28 3it6A1 THR 56 HB 0.07 0.01 0.20 -0.04 4.32 4.56 3it6A1 THR 56 HG23 0.08 0.03 0.06 -0.04 1.22 1.35 3it6A1 ARG 57 H 0.04 0.46 0.38 -0.55 8.46 8.79 3it6A1 ARG 57 HA 0.05 0.18 0.66 -0.75 4.34 4.48 3it6A1 ARG 57 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 3it6A1 ARG 57 HB3 0.03 -0.04 0.09 -0.04 1.80 1.83 3it6A1 ARG 57 HG2 0.04 -0.01 -0.11 -0.04 1.67 1.55 3it6A1 ARG 57 HG3 0.04 0.08 -0.13 -0.04 1.67 1.62 3it6A1 ARG 57 HD2 0.02 0.13 -0.43 -0.04 3.22 2.90 3it6A1 ARG 57 HD3 0.02 -0.09 -0.35 -0.04 3.22 2.75 3it6A1 ASN 58 H 0.04 -0.07 -0.20 -0.55 8.53 7.75 3it6A1 ASN 58 HA 0.02 0.00 0.47 -0.75 4.76 4.50 3it6A1 ASN 58 HB2 0.03 -0.04 0.11 -0.04 2.88 2.94 3it6A1 ASN 58 HB3 0.03 0.11 -0.07 -0.04 2.79 2.82 3it6A1 ASN 58 HD21 0.02 -0.01 0.05 -0.04 7.03 7.04 3it6A1 ASN 58 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 3it6A1 GLN 59 H 0.02 0.07 0.16 -0.55 8.47 8.17 3it6A1 GLN 59 HA 0.01 0.22 0.48 -0.75 4.36 4.32 3it6A1 GLN 59 HB2 0.01 -0.06 0.12 -0.04 2.15 2.17 3it6A1 GLN 59 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3it6A1 GLN 59 HG2 0.01 0.09 0.01 -0.04 2.40 2.47 3it6A1 GLN 59 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 3it6A1 GLN 59 HE21 0.00 -0.01 0.02 -0.04 6.97 6.93 3it6A1 GLN 59 HE22 0.00 0.03 0.03 -0.04 7.69 7.70 3it6A1 VAL 60 H 0.02 0.02 -0.15 -0.55 8.24 7.58 3it6A1 VAL 60 HA 0.02 0.17 0.87 -0.75 4.13 4.43 3it6A1 VAL 60 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 3it6A1 VAL 60 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3it6A1 VAL 60 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 3it6A1 LYS 61 H 0.02 0.28 -0.01 -0.55 8.42 8.15 3it6A1 LYS 61 HA 0.04 0.11 0.84 -0.75 4.32 4.56 3it6A1 LYS 61 HB2 0.02 -0.01 0.04 -0.04 1.87 1.89 3it6A1 LYS 61 HB3 0.03 -0.02 -0.06 -0.04 1.79 1.70 3it6A1 LYS 61 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.38 3it6A1 LYS 61 HG3 0.03 0.17 -0.32 -0.04 1.46 1.30 3it6A1 LYS 61 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 3it6A1 LYS 61 HD3 -0.02 -0.07 -0.10 -0.04 1.68 1.45 3it6A1 LYS 61 HE2 -0.00 -0.07 -0.05 -0.04 2.99 2.83 3it6A1 LYS 61 HE3 0.05 0.13 -0.03 -0.04 2.99 3.10 3it6A1 ALA 62 H 0.05 0.17 0.14 -0.55 8.40 8.22 3it6A1 ALA 62 HA 0.05 -0.12 0.62 -0.75 4.34 4.14 3it6A1 ALA 62 HB3 0.05 0.07 0.07 -0.04 1.41 1.55 3it6A1 ALA 63 H 0.08 0.24 0.30 -0.55 8.40 8.47 3it6A1 ALA 63 HA 0.25 0.03 0.43 -0.75 4.34 4.30 3it6A1 ALA 63 HB3 0.09 0.02 -0.02 -0.04 1.41 1.45 3it6A1 PRO 64 HA 0.06 0.06 0.53 -0.51 4.44 4.58 3it6A1 PRO 64 HB2 0.07 0.08 -0.02 -0.04 2.28 2.37 3it6A1 PRO 64 HB3 0.01 0.04 -0.17 -0.04 2.02 1.86 3it6A1 PRO 64 HG2 0.05 -0.05 0.03 -0.04 2.03 2.03 3it6A1 PRO 64 HG3 0.02 0.14 -0.01 -0.04 2.03 2.14 3it6A1 PRO 64 HD2 0.04 0.08 0.07 -0.04 3.68 3.83 3it6A1 PRO 64 HD3 -0.00 0.12 0.07 -0.04 3.65 3.79 3it6A1 VAL 65 H 0.09 0.14 -0.20 -0.55 8.24 7.72 3it6A1 VAL 65 HA 0.07 0.08 0.50 -0.75 4.13 4.04 3it6A1 VAL 65 HB 0.06 0.09 0.12 -0.04 2.12 2.34 3it6A1 VAL 65 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 3it6A1 VAL 65 HG23 0.14 -0.01 0.12 -0.04 0.95 1.16 3it6A1 LEU 66 H 0.10 0.44 -0.14 -0.55 8.37 8.22 3it6A1 LEU 66 HA -0.02 0.05 0.39 -0.75 4.35 4.02 3it6A1 LEU 66 HB2 0.34 0.06 0.13 -0.04 1.64 2.13 3it6A1 LEU 66 HB3 0.15 -0.02 0.01 -0.04 1.64 1.74 3it6A1 LEU 66 HG 0.08 0.09 -0.15 -0.04 1.64 1.62 3it6A1 LEU 66 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.89 3it6A1 LEU 66 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.82 3it6A1 TRP 67 H 0.34 0.56 -0.06 -0.55 7.97 8.26 3it6A1 TRP 67 HA 0.16 0.00 0.50 -0.75 4.62 4.53 3it6A1 TRP 67 HB2 -0.36 -0.06 0.12 -0.04 3.23 2.88 3it6A1 TRP 67 HB3 -0.11 0.09 0.24 -0.04 3.23 3.42 3it6A1 TRP 67 HD1 -0.05 -0.07 0.01 -0.04 7.22 7.07 3it6A1 TRP 67 HE1 -0.07 0.63 0.14 -0.04 10.20 10.86 3it6A1 TRP 67 HE3 -0.27 -0.03 0.01 -0.04 7.59 7.26 3it6A1 TRP 67 HZ2 -0.17 0.17 -0.15 -0.04 7.44 7.25 3it6A1 TRP 67 HZ3 -0.18 -0.03 0.00 -0.04 7.13 6.88 3it6A1 TRP 67 HH2 -0.53 -0.07 -0.06 -0.04 7.19 6.48 3it6A1 THR 68 H 0.18 0.63 0.01 -0.55 8.28 8.55 3it6A1 THR 68 HA -0.04 0.02 0.37 -0.75 4.39 3.99 3it6A1 THR 68 HB 0.17 0.05 0.19 -0.04 4.32 4.69 3it6A1 THR 68 HG23 0.32 -0.01 -0.00 -0.04 1.22 1.48 3it6A1 GLN 69 H -0.40 0.55 -0.20 -0.55 8.47 7.89 3it6A1 GLN 69 HA -0.49 0.02 0.47 -0.75 4.36 3.61 3it6A1 GLN 69 HB2 -0.29 0.09 0.11 -0.04 2.15 2.02 3it6A1 GLN 69 HB3 -0.26 -0.04 -0.03 -0.04 2.02 1.64 3it6A1 GLN 69 HG2 -1.27 -0.04 -0.02 -0.04 2.40 1.03 3it6A1 GLN 69 HG3 -1.05 0.20 0.04 -0.04 2.39 1.55 3it6A1 GLN 69 HE21 -0.09 -0.03 -0.06 -0.04 6.97 6.76 3it6A1 GLN 69 HE22 -0.17 0.03 -0.04 -0.04 7.69 7.47 3it6A1 GLN 70 H -0.21 0.40 -0.14 -0.55 8.47 7.97 3it6A1 GLN 70 HA -0.14 0.02 0.51 -0.75 4.36 4.00 3it6A1 GLN 70 HB2 -0.36 0.08 0.17 -0.04 2.15 2.00 3it6A1 GLN 70 HB3 -0.19 -0.06 0.06 -0.04 2.02 1.79 3it6A1 GLN 70 HG2 -0.09 -0.07 0.06 -0.04 2.40 2.25 3it6A1 GLN 70 HG3 -0.10 0.23 0.18 -0.04 2.39 2.66 3it6A1 GLN 70 HE21 0.05 -0.12 -0.07 -0.04 6.97 6.79 3it6A1 GLN 70 HE22 0.04 0.07 -0.06 -0.04 7.69 7.70 3it6A1 VAL 71 H -0.45 0.53 0.04 -0.55 8.24 7.81 3it6A1 VAL 71 HA -0.29 0.01 0.49 -0.75 4.13 3.59 3it6A1 VAL 71 HB -0.28 0.01 0.14 -0.04 2.12 1.94 3it6A1 VAL 71 HG13 -0.04 0.06 -0.21 -0.04 0.97 0.73 3it6A1 VAL 71 HG23 -0.83 0.03 0.04 -0.04 0.95 0.14 3it6A1 LEU 72 H -0.08 0.46 -0.32 -0.55 8.37 7.89 3it6A1 LEU 72 HA 0.01 0.05 0.36 -0.75 4.35 4.02 3it6A1 LEU 72 HB2 0.14 0.18 0.10 -0.04 1.64 2.01 3it6A1 LEU 72 HB3 0.11 -0.05 0.02 -0.04 1.64 1.67 3it6A1 LEU 72 HG 0.22 -0.09 -0.17 -0.04 1.64 1.55 3it6A1 LEU 72 HD13 0.05 -0.01 -0.29 -0.04 0.93 0.64 3it6A1 LEU 72 HD23 0.14 0.04 -0.15 -0.04 0.89 0.88 3it6A1 THR 73 H -0.07 0.46 -0.42 -0.55 8.28 7.70 3it6A1 THR 73 HA -0.01 0.03 0.50 -0.75 4.39 4.15 3it6A1 THR 73 HB -0.03 -0.08 0.12 -0.04 4.32 4.29 3it6A1 THR 73 HG23 -0.05 0.02 0.11 -0.04 1.22 1.26 3it6A1 THR 74 H -0.05 0.39 -0.25 -0.55 8.28 7.83 3it6A1 THR 74 HA -0.02 0.08 0.65 -0.75 4.39 4.34 3it6A1 THR 74 HB -0.02 -0.07 0.11 -0.04 4.32 4.30 3it6A1 THR 74 HG23 -0.06 -0.01 0.06 -0.04 1.22 1.18 3it6A1 GLY 75 H -0.00 0.44 -0.31 -0.55 8.43 8.02 3it6A1 GLY 75 HA2 0.01 0.13 0.34 -0.51 4.01 3.99 3it6A1 GLY 75 HA3 0.01 0.01 0.55 -0.51 4.01 4.06 3it6A1 ARG 76 H 0.01 0.15 -0.26 -0.55 8.46 7.81 3it6A1 ARG 76 HA 0.05 0.34 0.94 -0.75 4.34 4.92 3it6A1 ARG 76 HB2 0.01 0.09 -0.24 -0.04 1.90 1.71 3it6A1 ARG 76 HB3 -0.00 -0.04 -0.03 -0.04 1.80 1.69 3it6A1 ARG 76 HG2 0.01 0.02 -0.13 -0.04 1.67 1.53 3it6A1 ARG 76 HG3 0.06 -0.01 -0.07 -0.04 1.67 1.61 3it6A1 ARG 76 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 3it6A1 ARG 76 HD3 -0.03 -0.06 -0.09 -0.04 3.22 3.00 3it6A1 LEU 77 H 0.09 0.74 0.22 -0.55 8.37 8.88 3it6A1 LEU 77 HA 0.04 0.13 0.72 -0.75 4.35 4.48 3it6A1 LEU 77 HB2 0.08 0.01 -0.09 -0.04 1.64 1.60 3it6A1 LEU 77 HB3 0.09 -0.02 -0.13 -0.04 1.64 1.53 3it6A1 LEU 77 HG 0.05 -0.01 -0.43 -0.04 1.64 1.21 3it6A1 LEU 77 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.80 3it6A1 LEU 77 HD23 0.07 0.02 -0.07 -0.04 0.89 0.86 3it6A1 ARG 78 H 0.02 0.63 0.36 -0.55 8.46 8.92 3it6A1 ARG 78 HA 0.05 0.24 1.10 -0.75 4.34 4.97 3it6A1 ARG 78 HB2 -0.18 -0.06 0.08 -0.04 1.90 1.69 3it6A1 ARG 78 HB3 0.02 -0.01 0.05 -0.04 1.80 1.81 3it6A1 ARG 78 HG2 -0.10 -0.04 0.09 -0.04 1.67 1.58 3it6A1 ARG 78 HG3 -0.32 0.07 0.10 -0.04 1.67 1.48 3it6A1 ARG 78 HD2 0.17 -0.06 -0.11 -0.04 3.22 3.18 3it6A1 ARG 78 HD3 0.17 0.04 -0.08 -0.04 3.22 3.30 3it6A1 ALA 79 H 0.08 0.37 0.36 -0.55 8.40 8.67 3it6A1 ALA 79 HA 0.14 0.25 0.94 -0.75 4.34 4.91 3it6A1 ALA 79 HB3 0.17 0.00 -0.06 -0.04 1.41 1.47 3it6A1 VAL 80 H 0.10 0.66 0.35 -0.55 8.24 8.79 3it6A1 VAL 80 HA 0.08 0.22 0.84 -0.75 4.13 4.52 3it6A1 VAL 80 HB 0.05 -0.08 0.10 -0.04 2.12 2.14 3it6A1 VAL 80 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 3it6A1 VAL 80 HG23 0.06 0.01 -0.13 -0.04 0.95 0.86 3it6A1 ILE 81 H 0.05 0.81 0.29 -0.55 8.25 8.84 3it6A1 ILE 81 HA 0.01 0.28 1.05 -0.75 4.18 4.77 3it6A1 ILE 81 HB -0.01 -0.01 0.01 -0.04 1.89 1.85 3it6A1 ILE 81 HG12 -0.04 -0.07 -0.08 -0.04 1.49 1.26 3it6A1 ILE 81 HG13 -0.02 0.02 -0.16 -0.04 1.21 1.01 3it6A1 ILE 81 HG23 -0.03 0.02 0.01 -0.04 0.93 0.90 3it6A1 ILE 81 HD13 -0.03 0.04 -0.06 -0.04 0.88 0.79 3it6A1 LEU 82 H -0.00 0.77 0.32 -0.55 8.37 8.91 3it6A1 LEU 82 HA 0.01 0.24 1.05 -0.75 4.35 4.90 3it6A1 LEU 82 HB2 0.00 -0.04 -0.02 -0.04 1.64 1.54 3it6A1 LEU 82 HB3 0.01 0.01 -0.13 -0.04 1.64 1.50 3it6A1 LEU 82 HG 0.02 0.00 -0.49 -0.04 1.64 1.14 3it6A1 LEU 82 HD13 0.01 0.04 -0.26 -0.04 0.93 0.68 3it6A1 LEU 82 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.69 3it6A1 ASN 83 H -0.00 0.50 0.30 -0.55 8.53 8.78 3it6A1 ASN 83 HA -0.00 0.33 1.21 -0.75 4.76 5.54 3it6A1 ASN 83 HB2 -0.01 0.10 0.21 -0.04 2.88 3.15 3it6A1 ASN 83 HB3 -0.01 -0.11 0.06 -0.04 2.79 2.69 3it6A1 ASN 83 HD21 -0.01 0.11 -0.09 -0.04 7.03 7.00 3it6A1 ASN 83 HD22 -0.00 0.51 -0.20 -0.04 7.74 8.00 3it6A1 SER 84 H 0.00 0.55 0.30 -0.55 8.46 8.77 3it6A1 SER 84 HA 0.01 0.17 0.89 -0.75 4.49 4.80 3it6A1 SER 84 HB2 0.01 -0.23 0.13 -0.04 3.95 3.81 3it6A1 SER 84 HB3 0.01 0.05 -0.15 -0.04 3.93 3.80 3it6A1 GLY 85 H 0.01 0.10 0.19 -0.55 8.43 8.18 3it6A1 GLY 85 HA2 0.01 -0.07 0.37 -0.51 4.01 3.81 3it6A1 GLY 85 HA3 0.00 0.06 0.42 -0.51 4.01 3.98 3it6A1 GLY 86 H 0.00 0.64 -0.20 -0.55 8.43 8.33 3it6A1 GLY 86 HA2 0.00 -0.15 0.26 -0.51 4.01 3.61 3it6A1 GLY 86 HA3 0.00 0.17 0.50 -0.51 4.01 4.17 3it6A1 ALA 87 H 0.01 0.52 -0.14 -0.55 8.40 8.24 3it6A1 ALA 87 HA 0.01 0.08 -0.05 -0.75 4.34 3.63 3it6A1 ALA 87 HB3 0.02 0.02 -0.19 -0.04 1.41 1.23 3it6A1 ASN 88 H 0.01 0.17 -0.35 -0.55 8.53 7.81 3it6A1 ASN 88 HA 0.01 0.14 0.22 -0.75 4.76 4.37 3it6A1 ASN 88 HB2 -0.01 0.07 -0.11 -0.04 2.88 2.79 3it6A1 ASN 88 HB3 -0.00 0.08 0.12 -0.04 2.79 2.95 3it6A1 ASN 88 HD21 -0.05 0.31 0.08 -0.04 7.03 7.33 3it6A1 ASN 88 HD22 -0.06 0.02 -0.03 -0.04 7.74 7.64 3it6A1 ALA 89 H 0.02 0.11 -0.18 -0.55 8.40 7.81 3it6A1 ALA 89 HA 0.04 0.02 0.87 -0.75 4.34 4.51 3it6A1 ALA 89 HB3 0.03 0.04 -0.04 -0.04 1.41 1.39 3it6A1 CYS 90 H 0.03 0.17 0.08 -0.55 8.50 8.23 3it6A1 CYS 90 HA 0.03 0.03 0.33 -0.75 4.58 4.21 3it6A1 CYS 90 HB2 0.02 0.13 0.07 -0.04 2.97 3.15 3it6A1 CYS 90 HB3 0.02 0.06 0.19 -0.04 2.97 3.20 3it6A1 THR 91 H 0.04 0.00 -0.11 -0.55 8.28 7.67 3it6A1 THR 91 HA 0.02 0.34 0.80 -0.75 4.39 4.79 3it6A1 THR 91 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 3it6A1 THR 91 HG23 0.01 0.09 -0.48 -0.04 1.22 0.80 3it6A1 GLY 92 H 0.04 -0.03 0.04 -0.55 8.43 7.94 3it6A1 GLY 92 HA2 0.04 0.11 0.31 -0.51 4.01 3.96 3it6A1 GLY 92 HA3 0.03 0.15 0.25 -0.51 4.01 3.93 3it6A1 PRO 93 HA 0.10 0.08 0.49 -0.51 4.44 4.59 3it6A1 PRO 93 HB2 0.03 0.05 0.08 -0.04 2.28 2.40 3it6A1 PRO 93 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 3it6A1 PRO 93 HG2 0.01 0.10 0.10 -0.04 2.03 2.20 3it6A1 PRO 93 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 3it6A1 PRO 93 HD2 0.02 0.15 0.23 -0.04 3.68 4.03 3it6A1 PRO 93 HD3 0.02 0.11 0.21 -0.04 3.65 3.96 3it6A1 ALA 94 H 0.04 0.19 -0.06 -0.55 8.40 8.02 3it6A1 ALA 94 HA 0.04 0.08 0.48 -0.75 4.34 4.19 3it6A1 ALA 94 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 3it6A1 GLY 95 H 0.05 0.49 -0.27 -0.55 8.43 8.15 3it6A1 GLY 95 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 3it6A1 GLY 95 HA3 0.05 -0.03 0.10 -0.51 4.01 3.62 3it6A1 PHE 96 H 0.21 0.43 -0.19 -0.55 8.34 8.23 3it6A1 PHE 96 HA 0.04 0.01 0.48 -0.75 4.62 4.39 3it6A1 PHE 96 HB2 0.05 -0.02 0.10 -0.04 3.15 3.24 3it6A1 PHE 96 HB3 0.05 0.12 0.13 -0.04 3.06 3.32 3it6A1 PHE 96 HD2 0.12 -0.01 -0.07 -0.04 7.28 7.28 3it6A1 PHE 96 HE2 0.29 0.01 -0.10 -0.04 7.38 7.54 3it6A1 PHE 96 HZ 0.36 0.07 -0.02 -0.04 7.32 7.68 3it6A1 ALA 97 H 0.14 0.58 -0.10 -0.55 8.40 8.47 3it6A1 ALA 97 HA 0.03 0.01 0.48 -0.75 4.34 4.11 3it6A1 ALA 97 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 3it6A1 ASP 98 H -0.04 0.45 -0.27 -0.55 8.40 7.98 3it6A1 ASP 98 HA -0.08 0.02 0.47 -0.75 4.63 4.29 3it6A1 ASP 98 HB2 -0.06 0.17 0.15 -0.04 2.71 2.93 3it6A1 ASP 98 HB3 -0.07 -0.06 0.03 -0.04 2.70 2.55 3it6A1 THR 99 H -0.23 0.39 -0.19 -0.55 8.28 7.71 3it6A1 THR 99 HA -0.31 0.05 0.47 -0.75 4.39 3.84 3it6A1 THR 99 HB -0.58 0.13 0.13 -0.04 4.32 3.96 3it6A1 THR 99 HG23 -0.56 0.00 -0.10 -0.04 1.22 0.52 3it6A1 HIS 100 H -0.50 0.57 -0.03 -0.55 8.41 7.89 3it6A1 HIS 100 HA -1.55 0.04 0.42 -0.75 4.63 2.79 3it6A1 HIS 100 HB2 -0.37 0.04 0.13 -0.04 3.26 3.02 3it6A1 HIS 100 HB3 -0.22 0.12 0.15 -0.04 3.20 3.21 3it6A1 HIS 100 HD2 0.42 0.01 -0.00 -0.04 6.97 7.35 3it6A1 HIS 100 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.74 3it6A1 ALA 101 H -0.16 0.50 -0.26 -0.55 8.40 7.94 3it6A1 ALA 101 HA -0.01 0.01 0.44 -0.75 4.34 4.04 3it6A1 ALA 101 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 3it6A1 THR 102 H -0.22 0.46 -0.24 -0.55 8.28 7.73 3it6A1 THR 102 HA -0.10 -0.00 0.52 -0.75 4.39 4.05 3it6A1 THR 102 HB -0.25 0.14 0.16 -0.04 4.32 4.34 3it6A1 THR 102 HG23 -0.10 -0.01 -0.11 -0.04 1.22 0.96 3it6A1 ALA 103 H -0.45 0.57 -0.06 -0.55 8.40 7.92 3it6A1 ALA 103 HA -0.11 0.04 0.37 -0.75 4.34 3.89 3it6A1 ALA 103 HB3 -0.40 0.06 0.12 -0.04 1.41 1.15 3it6A1 GLU 104 H -0.16 0.48 -0.23 -0.55 8.60 8.15 3it6A1 GLU 104 HA 0.01 -0.06 0.41 -0.75 4.29 3.90 3it6A1 GLU 104 HB2 0.10 0.13 0.14 -0.04 2.09 2.41 3it6A1 GLU 104 HB3 0.02 0.07 0.13 -0.04 1.99 2.17 3it6A1 GLU 104 HG2 0.10 -0.01 0.00 -0.04 2.34 2.39 3it6A1 GLU 104 HG3 0.04 0.00 -0.06 -0.04 2.34 2.29 3it6A1 ALA 105 H -0.05 0.64 -0.10 -0.55 8.40 8.34 3it6A1 ALA 105 HA -0.00 0.00 0.55 -0.75 4.34 4.13 3it6A1 ALA 105 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 3it6A1 VAL 106 H -0.04 0.67 -0.10 -0.55 8.24 8.22 3it6A1 VAL 106 HA -0.03 -0.00 0.40 -0.75 4.13 3.74 3it6A1 VAL 106 HB -0.02 0.12 0.10 -0.04 2.12 2.28 3it6A1 VAL 106 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.71 3it6A1 VAL 106 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 3it6A1 ALA 107 H 0.01 0.55 -0.24 -0.55 8.40 8.17 3it6A1 ALA 107 HA 0.04 0.05 0.31 -0.75 4.34 3.98 3it6A1 ALA 107 HB3 0.04 0.05 -0.26 -0.04 1.41 1.20 3it6A1 ALA 108 H 0.02 0.57 -0.07 -0.55 8.40 8.38 3it6A1 ALA 108 HA 0.04 0.02 0.59 -0.75 4.34 4.23 3it6A1 ALA 108 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 3it6A1 ALA 109 H 0.01 0.74 -0.05 -0.55 8.40 8.55 3it6A1 ALA 109 HA 0.04 -0.00 0.43 -0.75 4.34 4.06 3it6A1 ALA 109 HB3 -0.02 0.01 0.03 -0.04 1.41 1.38 3it6A1 LEU 110 H -0.01 0.55 -0.17 -0.55 8.37 8.19 3it6A1 LEU 110 HA -0.00 0.03 0.43 -0.75 4.35 4.05 3it6A1 LEU 110 HB2 0.05 0.07 0.05 -0.04 1.64 1.77 3it6A1 LEU 110 HB3 0.08 0.02 -0.02 -0.04 1.64 1.68 3it6A1 LEU 110 HG -0.12 0.07 0.01 -0.04 1.64 1.56 3it6A1 LEU 110 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 3it6A1 LEU 110 HD23 -0.70 -0.01 -0.07 -0.04 0.89 0.07 3it6A1 SER 111 H 0.07 0.37 -0.28 -0.55 8.46 8.07 3it6A1 SER 111 HA 0.09 0.12 0.31 -0.75 4.49 4.26 3it6A1 SER 111 HB2 0.05 0.04 0.19 -0.04 3.95 4.19 3it6A1 SER 111 HB3 0.05 -0.11 0.02 -0.04 3.93 3.85 3it6A1 ASP 112 H 0.07 0.59 -0.02 -0.55 8.40 8.50 3it6A1 ASP 112 HA 0.05 -0.03 0.39 -0.75 4.63 4.28 3it6A1 ASP 112 HB2 0.09 0.15 0.18 -0.04 2.71 3.09 3it6A1 ASP 112 HB3 0.10 -0.05 -0.02 -0.04 2.70 2.69 3it6A1 TRP 113 H 0.22 0.46 -0.27 -0.55 7.97 7.83 3it6A1 TRP 113 HA -0.07 -0.03 0.35 -0.75 4.62 4.12 3it6A1 TRP 113 HB2 -0.25 0.02 0.04 -0.04 3.23 3.01 3it6A1 TRP 113 HB3 -0.16 0.05 0.09 -0.04 3.23 3.17 3it6A1 TRP 113 HD1 -0.28 -0.06 -0.02 -0.04 7.22 6.82 3it6A1 TRP 113 HE1 -0.08 -0.02 0.00 -0.04 10.20 10.06 3it6A1 TRP 113 HE3 -0.18 0.08 -0.15 -0.04 7.59 7.30 3it6A1 TRP 113 HZ2 -0.06 -0.03 -0.04 -0.04 7.44 7.27 3it6A1 TRP 113 HZ3 -0.07 0.00 -0.15 -0.04 7.13 6.88 3it6A1 TRP 113 HH2 0.01 -0.06 -0.09 -0.04 7.19 7.01 3it6A1 GLY 114 H 0.13 0.27 -0.32 -0.55 8.43 7.96 3it6A1 GLY 114 HA2 -0.09 0.00 0.13 -0.51 4.01 3.54 3it6A1 GLY 114 HA3 -0.36 0.11 0.87 -0.51 4.01 4.12 3it6A1 THR 115 H 0.20 0.59 0.21 -0.55 8.28 8.73 3it6A1 THR 115 HA 0.11 0.08 0.82 -0.75 4.39 4.64 3it6A1 THR 115 HB 0.43 -0.02 -0.00 -0.04 4.32 4.69 3it6A1 THR 115 HG23 0.25 0.02 -0.13 -0.04 1.22 1.32 3it6A1 GLU 116 H 0.06 0.12 0.06 -0.55 8.60 8.29 3it6A1 GLU 116 HA 0.05 0.00 0.38 -0.75 4.29 3.97 3it6A1 GLU 116 HB2 0.03 0.02 0.11 -0.04 2.09 2.20 3it6A1 GLU 116 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 3it6A1 GLU 116 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.27 3it6A1 GLU 116 HG3 0.02 -0.03 -0.12 -0.04 2.34 2.16 3it6A1 THR 117 H 0.05 0.22 0.22 -0.55 8.28 8.22 3it6A1 THR 117 HA 0.01 0.10 0.76 -0.75 4.39 4.50 3it6A1 THR 117 HB 0.06 0.05 0.05 -0.04 4.32 4.45 3it6A1 THR 117 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 3it6A1 GLY 118 H 0.01 0.18 0.10 -0.55 8.43 8.18 3it6A1 GLY 118 HA2 0.04 0.21 0.86 -0.51 4.01 4.62 3it6A1 GLY 118 HA3 0.03 0.02 0.32 -0.51 4.01 3.87 3it6A1 ALA 119 H 0.08 0.18 0.11 -0.55 8.40 8.22 3it6A1 ALA 119 HA 0.11 0.18 0.23 -0.75 4.34 4.10 3it6A1 ALA 119 HB3 0.11 0.01 0.01 -0.04 1.41 1.50 3it6A1 ILE 120 H 0.08 0.02 -0.29 -0.55 8.25 7.52 3it6A1 ILE 120 HA -0.07 0.09 0.36 -0.75 4.18 3.81 3it6A1 ILE 120 HB -0.00 -0.09 0.07 -0.04 1.89 1.82 3it6A1 ILE 120 HG12 -0.23 -0.02 0.05 -0.04 1.49 1.25 3it6A1 ILE 120 HG13 -0.08 -0.02 0.02 -0.04 1.21 1.08 3it6A1 ILE 120 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 3it6A1 ILE 120 HD13 -0.13 0.03 0.09 -0.04 0.88 0.83 3it6A1 GLU 121 H 0.06 0.48 -0.52 -0.55 8.60 8.08 3it6A1 GLU 121 HA 0.01 0.31 0.77 -0.75 4.29 4.61 3it6A1 GLU 121 HB2 0.01 0.10 0.07 -0.04 2.09 2.23 3it6A1 GLU 121 HB3 -0.04 -0.14 0.14 -0.04 1.99 1.92 3it6A1 GLU 121 HG2 -0.05 0.08 -0.12 -0.04 2.34 2.21 3it6A1 GLU 121 HG3 -0.02 -0.13 -0.14 -0.04 2.34 2.02 3it6A1 VAL 122 H 0.16 0.58 -0.13 -0.55 8.24 8.31 3it6A1 VAL 122 HA 0.11 0.19 1.12 -0.75 4.13 4.79 3it6A1 VAL 122 HB 0.16 -0.01 0.18 -0.04 2.12 2.41 3it6A1 VAL 122 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.80 3it6A1 VAL 122 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83 3it6A1 ALA 123 H 0.13 0.67 0.35 -0.55 8.40 9.00 3it6A1 ALA 123 HA 0.28 0.08 0.81 -0.75 4.34 4.76 3it6A1 ALA 123 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 3it6A1 VAL 124 H 0.29 0.21 0.22 -0.55 8.24 8.41 3it6A1 VAL 124 HA 0.03 0.34 1.04 -0.75 4.13 4.79 3it6A1 VAL 124 HB -0.03 -0.07 0.15 -0.04 2.12 2.13 3it6A1 VAL 124 HG13 -0.12 -0.02 -0.08 -0.04 0.97 0.70 3it6A1 VAL 124 HG23 -0.23 0.05 -0.18 -0.04 0.95 0.54 3it6A1 CYS 125 H 0.03 0.80 0.46 -0.55 8.50 9.25 3it6A1 CYS 125 HA 0.07 0.07 0.84 -0.75 4.58 4.81 3it6A1 CYS 125 HB2 0.04 -0.01 0.04 -0.04 2.97 3.00 3it6A1 CYS 125 HB3 0.04 0.03 0.04 -0.04 2.97 3.04 3it6A1 SER 126 H 0.04 0.20 0.24 -0.55 8.46 8.38 3it6A1 SER 126 HA 0.01 0.30 0.80 -0.75 4.49 4.84 3it6A1 SER 126 HB2 0.01 0.11 -0.05 -0.04 3.95 3.98 3it6A1 SER 126 HB3 0.00 0.28 0.07 -0.04 3.93 4.23 3it6A1 THR 127 H 0.01 0.53 0.17 -0.55 8.28 8.44 3it6A1 THR 127 HA 0.02 0.02 0.50 -0.75 4.39 4.17 3it6A1 THR 127 HB 0.01 0.12 -0.06 -0.04 4.32 4.36 3it6A1 THR 127 HG23 0.01 0.05 -0.07 -0.04 1.22 1.16 3it6A1 GLY 128 H 0.01 0.31 0.12 -0.55 8.43 8.33 3it6A1 GLY 128 HA2 0.01 0.07 0.30 -0.51 4.01 3.87 3it6A1 GLY 128 HA3 0.01 0.03 0.64 -0.51 4.01 4.17 3it6A1 LEU 129 H 0.01 0.19 0.07 -0.55 8.37 8.08 3it6A1 LEU 129 HA 0.01 0.10 0.52 -0.75 4.35 4.23 3it6A1 LEU 129 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 3it6A1 LEU 129 HB3 0.01 0.13 -0.08 -0.04 1.64 1.66 3it6A1 LEU 129 HG 0.01 0.04 0.05 -0.04 1.64 1.69 3it6A1 LEU 129 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 3it6A1 LEU 129 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 3it6A1 ILE 130 H 0.01 0.18 0.21 -0.55 8.25 8.10 3it6A1 ILE 130 HA 0.01 -0.01 0.76 -0.75 4.18 4.19 3it6A1 ILE 130 HB 0.01 0.02 0.14 -0.04 1.89 2.02 3it6A1 ILE 130 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.43 3it6A1 ILE 130 HG13 0.01 -0.00 0.04 -0.04 1.21 1.22 3it6A1 ILE 130 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.72 3it6A1 ILE 130 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 3it6A1 GLY 131 H 0.01 0.27 0.17 -0.55 8.43 8.34 3it6A1 GLY 131 HA2 0.01 0.18 0.36 -0.51 4.01 4.06 3it6A1 GLY 131 HA3 0.01 0.14 0.55 -0.51 4.01 4.20 3it6A1 ASP 132 H 0.01 0.07 -0.35 -0.55 8.40 7.58 3it6A1 ASP 132 HA 0.01 0.10 0.65 -0.75 4.63 4.64 3it6A1 ASP 132 HB2 0.00 -0.08 0.01 -0.04 2.71 2.60 3it6A1 ASP 132 HB3 0.00 0.18 -0.01 -0.04 2.70 2.83 3it6A1 ARG 133 H 0.00 0.13 0.17 -0.55 8.46 8.21 3it6A1 ARG 133 HA 0.00 0.02 0.60 -0.75 4.34 4.21 3it6A1 ARG 133 HB2 -0.00 0.01 0.09 -0.04 1.90 1.95 3it6A1 ARG 133 HB3 -0.00 0.04 0.07 -0.04 1.80 1.87 3it6A1 ARG 133 HG2 0.00 0.04 0.07 -0.04 1.67 1.74 3it6A1 ARG 133 HG3 0.00 0.01 0.04 -0.04 1.67 1.69 3it6A1 ARG 133 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.10 3it6A1 ARG 133 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3it6A1 LEU 134 H -0.01 0.06 0.13 -0.55 8.37 8.00 3it6A1 LEU 134 HA -0.01 0.23 0.58 -0.75 4.35 4.39 3it6A1 LEU 134 HB2 -0.03 -0.07 0.04 -0.04 1.64 1.54 3it6A1 LEU 134 HB3 -0.02 0.06 -0.10 -0.04 1.64 1.53 3it6A1 LEU 134 HG -0.01 -0.09 -0.05 -0.04 1.64 1.45 3it6A1 LEU 134 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.77 3it6A1 LEU 134 HD23 -0.02 0.05 -0.12 -0.04 0.89 0.76 3it6A1 PRO 135 HA -0.01 0.10 0.68 -0.51 4.44 4.70 3it6A1 PRO 135 HB2 -0.01 -0.08 0.14 -0.04 2.28 2.28 3it6A1 PRO 135 HB3 -0.00 0.11 0.11 -0.04 2.02 2.19 3it6A1 PRO 135 HG2 -0.00 -0.05 0.11 -0.04 2.03 2.04 3it6A1 PRO 135 HG3 -0.00 0.18 0.15 -0.04 2.03 2.32 3it6A1 PRO 135 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 3it6A1 PRO 135 HD3 -0.01 0.26 0.24 -0.04 3.65 4.10 3it6A1 MET 136 H -0.01 0.32 0.14 -0.55 8.47 8.37 3it6A1 MET 136 HA -0.02 0.05 0.11 -0.75 4.52 3.90 3it6A1 MET 136 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 3it6A1 MET 136 HB3 -0.03 0.04 -0.02 -0.04 2.03 1.98 3it6A1 MET 136 HG2 -0.02 0.12 0.05 -0.04 2.63 2.74 3it6A1 MET 136 HG3 -0.03 0.03 0.02 -0.04 2.56 2.53 3it6A1 MET 136 HE3 -0.06 0.04 -0.01 -0.04 2.10 2.03 3it6A1 ASP 137 H -0.01 0.11 -0.12 -0.55 8.40 7.84 3it6A1 ASP 137 HA -0.01 0.09 0.39 -0.75 4.63 4.35 3it6A1 ASP 137 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 3it6A1 ASP 137 HB3 -0.01 0.08 -0.02 -0.04 2.70 2.70 3it6A1 LYS 138 H -0.01 0.13 -0.26 -0.55 8.42 7.73 3it6A1 LYS 138 HA -0.00 0.11 0.51 -0.75 4.32 4.19 3it6A1 LYS 138 HB2 -0.00 0.06 0.03 -0.04 1.87 1.91 3it6A1 LYS 138 HB3 0.00 0.25 -0.05 -0.04 1.79 1.95 3it6A1 LYS 138 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.39 3it6A1 LYS 138 HG3 -0.00 -0.13 -0.01 -0.04 1.46 1.27 3it6A1 LYS 138 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3it6A1 LYS 138 HD3 0.00 0.05 -0.12 -0.04 1.68 1.56 3it6A1 LYS 138 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 3it6A1 LYS 138 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.85 3it6A1 LEU 139 H -0.01 0.47 -0.08 -0.55 8.37 8.21 3it6A1 LEU 139 HA -0.01 0.01 0.35 -0.75 4.35 3.95 3it6A1 LEU 139 HB2 -0.02 0.04 -0.03 -0.04 1.64 1.59 3it6A1 LEU 139 HB3 -0.03 0.03 0.04 -0.04 1.64 1.65 3it6A1 LEU 139 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 3it6A1 LEU 139 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.77 3it6A1 LEU 139 HD23 -0.05 -0.00 -0.20 -0.04 0.89 0.60 3it6A1 LEU 140 H -0.01 0.79 -0.06 -0.55 8.37 8.54 3it6A1 LEU 140 HA -0.01 -0.00 0.32 -0.75 4.35 3.90 3it6A1 LEU 140 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 3it6A1 LEU 140 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 3it6A1 LEU 140 HG -0.03 0.07 0.04 -0.04 1.64 1.69 3it6A1 LEU 140 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3it6A1 LEU 140 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.73 3it6A1 ALA 141 H 0.00 0.39 -0.32 -0.55 8.40 7.92 3it6A1 ALA 141 HA 0.01 0.03 0.61 -0.75 4.34 4.24 3it6A1 ALA 141 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 3it6A1 GLY 142 H 0.02 0.57 -0.09 -0.55 8.43 8.39 3it6A1 GLY 142 HA2 0.11 0.00 0.42 -0.51 4.01 4.03 3it6A1 GLY 142 HA3 0.04 0.02 0.28 -0.51 4.01 3.84 3it6A1 VAL 143 H 0.01 0.51 -0.15 -0.55 8.24 8.06 3it6A1 VAL 143 HA -0.02 -0.00 0.31 -0.75 4.13 3.67 3it6A1 VAL 143 HB -0.01 0.12 0.09 -0.04 2.12 2.28 3it6A1 VAL 143 HG13 -0.02 -0.02 -0.35 -0.04 0.97 0.53 3it6A1 VAL 143 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 3it6A1 ALA 144 H 0.04 0.39 -0.17 -0.55 8.40 8.11 3it6A1 ALA 144 HA 0.08 0.01 0.37 -0.75 4.34 4.05 3it6A1 ALA 144 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 3it6A1 HIS 145 H 0.16 0.41 -0.30 -0.55 8.41 8.13 3it6A1 HIS 145 HA 0.06 0.02 0.35 -0.75 4.63 4.30 3it6A1 HIS 145 HB2 0.01 0.06 0.10 -0.04 3.26 3.39 3it6A1 HIS 145 HB3 0.01 0.09 0.15 -0.04 3.20 3.40 3it6A1 HIS 145 HD2 0.02 0.01 0.02 -0.04 6.97 6.97 3it6A1 HIS 145 HE1 0.00 -0.04 0.00 -0.04 7.75 7.67 3it6A1 VAL 146 H 0.01 0.73 -0.05 -0.55 8.24 8.38 3it6A1 VAL 146 HA -0.19 -0.02 0.24 -0.75 4.13 3.41 3it6A1 VAL 146 HB -0.08 0.01 -0.04 -0.04 2.12 1.97 3it6A1 VAL 146 HG13 -0.06 0.04 -0.15 -0.04 0.97 0.76 3it6A1 VAL 146 HG23 -0.09 -0.03 -0.22 -0.04 0.95 0.57 3it6A1 VAL 147 H -0.10 0.51 -0.24 -0.55 8.24 7.86 3it6A1 VAL 147 HA -0.42 0.01 0.42 -0.75 4.13 3.39 3it6A1 VAL 147 HB -0.24 0.13 0.01 -0.04 2.12 1.98 3it6A1 VAL 147 HG13 -0.69 0.00 -0.27 -0.04 0.97 -0.03 3it6A1 VAL 147 HG23 -0.22 -0.01 -0.07 -0.04 0.95 0.61 3it6A1 HIS 148 H 0.00 0.32 -0.34 -0.55 8.41 7.85 3it6A1 HIS 148 HA -0.04 0.12 0.55 -0.75 4.63 4.50 3it6A1 HIS 148 HB2 0.06 0.15 0.15 -0.04 3.26 3.59 3it6A1 HIS 148 HB3 0.08 -0.08 0.06 -0.04 3.20 3.22 3it6A1 HIS 148 HD2 0.18 -0.01 0.03 -0.04 6.97 7.12 3it6A1 HIS 148 HE1 0.08 -0.06 -0.03 -0.04 7.75 7.70 3it6A1 GLU 149 H -0.07 0.18 -0.34 -0.55 8.60 7.83 3it6A1 GLU 149 HA 0.04 0.17 0.76 -0.75 4.29 4.50 3it6A1 GLU 149 HB2 -0.09 -0.04 -0.07 -0.04 2.09 1.84 3it6A1 GLU 149 HB3 -0.02 -0.08 0.08 -0.04 1.99 1.93 3it6A1 GLU 149 HG2 -0.17 0.40 -0.02 -0.04 2.34 2.51 3it6A1 GLU 149 HG3 -0.44 -0.12 -0.14 -0.04 2.34 1.60 3it6A1 MET 150 H -0.15 0.24 -0.30 -0.55 8.47 7.72 3it6A1 MET 150 HA -0.01 0.06 0.15 -0.75 4.52 3.97 3it6A1 MET 150 HB2 -0.10 -0.13 -0.25 -0.04 2.15 1.63 3it6A1 MET 150 HB3 -0.19 0.10 -0.05 -0.04 2.03 1.84 3it6A1 MET 150 HG2 -0.56 0.31 0.01 -0.04 2.63 2.35 3it6A1 MET 150 HG3 -0.32 -0.06 -0.23 -0.04 2.56 1.91 3it6A1 MET 150 HE3 -2.24 0.01 -0.07 -0.04 2.10 -0.25 3it6A1 HIS 151 H -0.07 0.39 0.40 -0.55 8.41 8.59 3it6A1 HIS 151 HA 0.07 0.16 0.52 -0.75 4.63 4.63 3it6A1 HIS 151 HB2 0.06 -0.13 0.23 -0.04 3.26 3.39 3it6A1 HIS 151 HB3 0.05 0.27 -0.04 -0.04 3.20 3.43 3it6A1 HIS 151 HD2 0.04 -0.11 0.09 -0.04 6.97 6.94 3it6A1 HIS 151 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 3it6A1 GLY 152 H 0.18 0.17 0.22 -0.55 8.43 8.45 3it6A1 GLY 152 HA2 0.05 0.33 0.79 -0.51 4.01 4.67 3it6A1 GLY 152 HA3 0.10 0.04 0.45 -0.51 4.01 4.08 3it6A1 GLY 153 H 0.12 0.00 -0.14 -0.55 8.43 7.87 3it6A1 GLY 153 HA2 0.09 0.14 0.51 -0.51 4.01 4.24 3it6A1 GLY 153 HA3 0.22 -0.01 0.33 -0.51 4.01 4.04 3it6A1 LEU 154 H 0.05 0.21 0.17 -0.55 8.37 8.26 3it6A1 LEU 154 HA 0.01 0.04 0.32 -0.75 4.35 3.97 3it6A1 LEU 154 HB2 0.04 -0.00 0.12 -0.04 1.64 1.76 3it6A1 LEU 154 HB3 0.03 0.04 0.05 -0.04 1.64 1.72 3it6A1 LEU 154 HG 0.05 0.05 0.09 -0.04 1.64 1.78 3it6A1 LEU 154 HD13 0.04 0.04 0.03 -0.04 0.93 1.00 3it6A1 LEU 154 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.82 3it6A1 VAL 155 H 0.07 0.10 -0.27 -0.55 8.24 7.59 3it6A1 VAL 155 HA 0.04 0.06 0.43 -0.75 4.13 3.91 3it6A1 VAL 155 HB 0.17 0.02 0.03 -0.04 2.12 2.30 3it6A1 VAL 155 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 3it6A1 VAL 155 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 3it6A1 GLY 156 H -0.20 0.27 -0.27 -0.55 8.43 7.67 3it6A1 GLY 156 HA2 -0.12 0.04 0.50 -0.51 4.01 3.91 3it6A1 GLY 156 HA3 -0.43 0.26 0.33 -0.51 4.01 3.66 3it6A1 GLY 157 H -0.07 0.33 -0.22 -0.55 8.43 7.93 3it6A1 GLY 157 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 3it6A1 GLY 157 HA3 -0.02 -0.07 0.21 -0.51 4.01 3.62 3it6A1 ASP 158 H 0.01 0.48 -0.19 -0.55 8.40 8.15 3it6A1 ASP 158 HA 0.07 -0.00 0.23 -0.75 4.63 4.17 3it6A1 ASP 158 HB2 0.06 0.19 0.16 -0.04 2.71 3.08 3it6A1 ASP 158 HB3 0.14 -0.01 -0.09 -0.04 2.70 2.69 3it6A1 GLU 159 H 0.04 0.55 -0.23 -0.55 8.60 8.41 3it6A1 GLU 159 HA 0.08 0.01 0.39 -0.75 4.29 4.02 3it6A1 GLU 159 HB2 0.01 0.11 0.14 -0.04 2.09 2.31 3it6A1 GLU 159 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 3it6A1 GLU 159 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.31 3it6A1 GLU 159 HG3 0.02 0.03 0.08 -0.04 2.34 2.42 3it6A1 ALA 160 H 0.01 0.52 -0.30 -0.55 8.40 8.08 3it6A1 ALA 160 HA 0.00 0.07 0.33 -0.75 4.34 3.98 3it6A1 ALA 160 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 3it6A1 ALA 161 H 0.02 0.54 -0.38 -0.55 8.40 8.03 3it6A1 ALA 161 HA -0.03 0.01 0.27 -0.75 4.34 3.84 3it6A1 ALA 161 HB3 -0.05 0.00 -0.00 -0.04 1.41 1.32 3it6A1 HIS 162 H 0.14 0.47 -0.15 -0.55 8.41 8.32 3it6A1 HIS 162 HA -0.00 0.02 0.46 -0.75 4.63 4.35 3it6A1 HIS 162 HB2 -0.00 0.06 0.12 -0.04 3.26 3.41 3it6A1 HIS 162 HB3 -0.00 -0.05 -0.07 -0.04 3.20 3.03 3it6A1 HIS 162 HD2 -0.00 0.22 -0.14 -0.04 6.97 7.00 3it6A1 HIS 162 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 3it6A1 ALA 163 H 0.08 0.61 -0.26 -0.55 8.40 8.28 3it6A1 ALA 163 HA 0.04 0.03 -0.10 -0.75 4.34 3.56 3it6A1 ALA 163 HB3 0.02 -0.04 -0.17 -0.04 1.41 1.18 3it6A1 ILE 164 H 0.01 0.28 -0.60 -0.55 8.25 7.39 3it6A1 ILE 164 HA 0.00 0.09 0.29 -0.75 4.18 3.81 3it6A1 ILE 164 HB -0.00 -0.10 -0.09 -0.04 1.89 1.65 3it6A1 ILE 164 HG12 -0.02 0.18 -0.07 -0.04 1.49 1.54 3it6A1 ILE 164 HG13 -0.02 -0.03 -0.34 -0.04 1.21 0.78 3it6A1 ILE 164 HG23 -0.00 0.03 -0.21 -0.04 0.93 0.71 3it6A1 ILE 164 HD13 -0.02 -0.03 -0.28 -0.04 0.88 0.51 3it6A1 MET 165 H 0.00 0.40 -0.51 -0.55 8.47 7.82 3it6A1 MET 165 HA -0.01 -0.16 0.36 -0.75 4.52 3.96 3it6A1 MET 165 HB2 0.01 0.27 0.04 -0.04 2.15 2.43 3it6A1 MET 165 HB3 -0.00 -0.01 -0.16 -0.04 2.03 1.82 3it6A1 MET 165 HG2 -0.04 -0.14 -0.09 -0.04 2.63 2.31 3it6A1 MET 165 HG3 -0.05 0.15 0.01 -0.04 2.56 2.62 3it6A1 MET 165 HE3 -0.01 0.03 -0.61 -0.04 2.10 1.47 3it6A1 THR 166 H -0.00 -0.11 0.12 -0.55 8.28 7.73 3it6A1 THR 166 HA 0.01 0.24 0.82 -0.75 4.39 4.70 3it6A1 THR 166 HB 0.00 -0.00 0.09 -0.04 4.32 4.37 3it6A1 THR 166 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 3it6A1 THR 167 H 0.00 0.02 0.16 -0.55 8.28 7.91 3it6A1 THR 167 HA 0.00 0.28 0.65 -0.75 4.39 4.57 3it6A1 THR 167 HB 0.00 0.07 0.10 -0.04 4.32 4.45 3it6A1 THR 167 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 3it6A1 ASP 168 H -0.00 -0.19 -0.16 -0.55 8.40 7.50 3it6A1 ASP 168 HA -0.01 0.05 0.45 -0.75 4.63 4.37 3it6A1 ASP 168 HB2 -0.02 0.06 -0.10 -0.04 2.71 2.61 3it6A1 ASP 168 HB3 -0.03 0.25 0.05 -0.04 2.70 2.93 3it6A1 ASN 169 H -0.01 0.03 0.18 -0.55 8.53 8.19 3it6A1 ASN 169 HA 0.01 0.25 0.90 -0.75 4.76 5.17 3it6A1 ASN 169 HB2 -0.00 -0.03 0.04 -0.04 2.88 2.85 3it6A1 ASN 169 HB3 0.01 0.00 0.06 -0.04 2.79 2.81 3it6A1 ASN 169 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 3it6A1 ASN 169 HD22 0.01 0.07 -0.05 -0.04 7.74 7.72 3it6A1 VAL 170 H -0.02 0.01 0.16 -0.55 8.24 7.83 3it6A1 VAL 170 HA -0.03 0.23 0.80 -0.75 4.13 4.37 3it6A1 VAL 170 HB -0.03 0.10 0.09 -0.04 2.12 2.23 3it6A1 VAL 170 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.81 3it6A1 VAL 170 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.84 3it6A1 PRO 171 HA -0.14 0.15 0.56 -0.51 4.44 4.50 3it6A1 PRO 171 HB2 -0.21 -0.00 -0.13 -0.04 2.28 1.89 3it6A1 PRO 171 HB3 -0.49 0.08 -0.18 -0.04 2.02 1.39 3it6A1 PRO 171 HG2 -0.17 -0.01 -0.06 -0.04 2.03 1.74 3it6A1 PRO 171 HG3 -0.71 0.05 -0.03 -0.04 2.03 1.29 3it6A1 PRO 171 HD2 -0.10 0.07 0.17 -0.04 3.68 3.78 3it6A1 PRO 171 HD3 -0.24 0.17 0.11 -0.04 3.65 3.65 3it6A1 LYS 172 H -0.08 0.31 0.19 -0.55 8.42 8.28 3it6A1 LYS 172 HA -0.05 0.16 0.94 -0.75 4.32 4.62 3it6A1 LYS 172 HB2 -0.04 0.17 0.13 -0.04 1.87 2.09 3it6A1 LYS 172 HB3 -0.04 -0.01 -0.07 -0.04 1.79 1.63 3it6A1 LYS 172 HG2 -0.03 -0.02 -0.12 -0.04 1.46 1.25 3it6A1 LYS 172 HG3 -0.04 0.10 -0.15 -0.04 1.46 1.34 3it6A1 LYS 172 HD2 -0.05 -0.10 -0.26 -0.04 1.69 1.23 3it6A1 LYS 172 HD3 -0.03 -0.06 -0.18 -0.04 1.68 1.36 3it6A1 LYS 172 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.83 3it6A1 LYS 172 HE3 -0.03 0.08 -0.15 -0.04 2.99 2.84 3it6A1 GLN 173 H -0.04 0.29 0.18 -0.55 8.47 8.36 3it6A1 GLN 173 HA -0.04 0.33 1.00 -0.75 4.36 4.89 3it6A1 GLN 173 HB2 -0.02 -0.17 -0.07 -0.04 2.15 1.85 3it6A1 GLN 173 HB3 -0.03 0.23 -0.28 -0.04 2.02 1.90 3it6A1 GLN 173 HG2 -0.04 0.07 -0.17 -0.04 2.40 2.23 3it6A1 GLN 173 HG3 -0.05 -0.08 -0.49 -0.04 2.39 1.73 3it6A1 GLN 173 HE21 0.02 0.03 -0.23 -0.04 6.97 6.75 3it6A1 GLN 173 HE22 -0.01 -0.00 -0.20 -0.04 7.69 7.43 3it6A1 VAL 174 H -0.04 0.59 0.44 -0.55 8.24 8.67 3it6A1 VAL 174 HA -0.03 0.09 0.41 -0.75 4.13 3.85 3it6A1 VAL 174 HB -0.03 0.03 -0.06 -0.04 2.12 2.02 3it6A1 VAL 174 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.63 3it6A1 VAL 174 HG23 -0.03 -0.04 -0.21 -0.04 0.95 0.64 3it6A1 ALA 175 H -0.05 0.47 0.23 -0.55 8.40 8.50 3it6A1 ALA 175 HA -0.12 0.25 0.87 -0.75 4.34 4.59 3it6A1 ALA 175 HB3 -0.18 0.00 -0.11 -0.04 1.41 1.08 3it6A1 LEU 176 H -0.13 0.64 0.30 -0.55 8.37 8.64 3it6A1 LEU 176 HA -0.10 0.20 1.08 -0.75 4.35 4.77 3it6A1 LEU 176 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 3it6A1 LEU 176 HB3 -0.05 -0.04 0.18 -0.04 1.64 1.69 3it6A1 LEU 176 HG -0.07 0.11 -0.23 -0.04 1.64 1.40 3it6A1 LEU 176 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3it6A1 LEU 176 HD23 -0.13 -0.02 -0.32 -0.04 0.89 0.37 3it6A1 HIS 177 H -0.04 0.80 0.35 -0.55 8.41 8.97 3it6A1 HIS 177 HA -0.11 0.12 0.86 -0.75 4.63 4.74 3it6A1 HIS 177 HB2 -0.07 -0.02 0.23 -0.04 3.26 3.37 3it6A1 HIS 177 HB3 -0.08 0.06 0.02 -0.04 3.20 3.16 3it6A1 HIS 177 HD2 -0.03 0.01 -0.05 -0.04 6.97 6.85 3it6A1 HIS 177 HE1 0.01 0.06 -0.12 -0.04 7.75 7.65 3it6A1 HIS 178 H -0.33 0.63 0.31 -0.55 8.41 8.48 3it6A1 HIS 178 HA -0.39 0.04 0.71 -0.75 4.63 4.24 3it6A1 HIS 178 HB2 -1.43 0.05 0.03 -0.04 3.26 1.86 3it6A1 HIS 178 HB3 -1.87 0.01 0.11 -0.04 3.20 1.39 3it6A1 HIS 178 HD2 -0.36 0.04 -0.02 -0.04 6.97 6.59 3it6A1 HIS 178 HE1 -0.56 0.07 -0.01 -0.04 7.75 7.21 3it6A1 HIS 179 H -1.01 0.11 0.14 -0.55 8.41 7.10 3it6A1 HIS 179 HA -0.16 0.20 0.16 -0.75 4.63 4.08 3it6A1 HIS 179 HB2 -0.12 0.10 0.04 -0.04 3.26 3.24 3it6A1 HIS 179 HB3 -0.22 0.02 -0.17 -0.04 3.20 2.78 3it6A1 HIS 179 HD2 -0.01 0.03 -0.24 -0.04 6.97 6.70 3it6A1 HIS 179 HE1 -0.10 -0.00 0.02 -0.04 7.75 7.62 3it6A1 ASP 180 H 0.01 -0.01 -0.35 -0.55 8.40 7.51 3it6A1 ASP 180 HA 0.10 0.19 0.69 -0.75 4.63 4.85 3it6A1 ASP 180 HB2 0.15 -0.06 0.00 -0.04 2.71 2.77 3it6A1 ASP 180 HB3 0.24 0.04 0.12 -0.04 2.70 3.06 3it6A1 ASN 181 H -0.12 0.49 -0.32 -0.55 8.53 8.05 3it6A1 ASN 181 HA -0.02 0.10 0.26 -0.75 4.76 4.35 3it6A1 ASN 181 HB2 0.08 0.19 -0.14 -0.04 2.88 2.96 3it6A1 ASN 181 HB3 0.06 -0.05 0.19 -0.04 2.79 2.96 3it6A1 ASN 181 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 3it6A1 ASN 181 HD22 0.05 0.01 -0.19 -0.04 7.74 7.57 3it6A1 TRP 182 H -0.45 -0.00 -0.14 -0.55 7.97 6.83 3it6A1 TRP 182 HA 0.03 0.23 0.81 -0.75 4.62 4.94 3it6A1 TRP 182 HB2 -0.02 0.03 0.08 -0.04 3.23 3.28 3it6A1 TRP 182 HB3 -0.02 0.08 0.05 -0.04 3.23 3.30 3it6A1 TRP 182 HD1 -0.06 0.16 -0.20 -0.04 7.22 7.08 3it6A1 TRP 182 HE1 -0.37 -0.00 -0.06 -0.04 10.20 9.72 3it6A1 TRP 182 HE3 -0.05 0.09 -0.40 -0.04 7.59 7.20 3it6A1 TRP 182 HZ2 -0.74 -0.01 -0.05 -0.04 7.44 6.61 3it6A1 TRP 182 HZ3 -0.07 0.01 -0.13 -0.04 7.13 6.90 3it6A1 TRP 182 HH2 -0.16 0.00 -0.06 -0.04 7.19 6.93 3it6A1 THR 183 H 0.31 0.25 0.19 -0.55 8.28 8.47 3it6A1 THR 183 HA -0.02 0.26 1.09 -0.75 4.39 4.96 3it6A1 THR 183 HB 0.10 -0.06 -0.03 -0.04 4.32 4.28 3it6A1 THR 183 HG23 -0.22 0.01 -0.43 -0.04 1.22 0.54 3it6A1 VAL 184 H -0.00 0.54 0.30 -0.55 8.24 8.53 3it6A1 VAL 184 HA 0.04 0.20 0.89 -0.75 4.13 4.50 3it6A1 VAL 184 HB 0.05 -0.09 0.14 -0.04 2.12 2.18 3it6A1 VAL 184 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 3it6A1 VAL 184 HG23 0.28 0.00 -0.08 -0.04 0.95 1.12 3it6A1 GLY 185 H -0.09 0.25 0.14 -0.55 8.43 8.18 3it6A1 GLY 185 HA2 -0.10 0.18 1.03 -0.51 4.01 4.61 3it6A1 GLY 185 HA3 -0.11 0.19 0.30 -0.51 4.01 3.89 3it6A1 GLY 186 H -0.07 0.44 0.22 -0.55 8.43 8.46 3it6A1 GLY 186 HA2 -0.09 0.08 0.69 -0.51 4.01 4.19 3it6A1 GLY 186 HA3 -0.06 0.04 0.18 -0.51 4.01 3.65 3it6A1 MET 187 H -0.06 0.22 0.17 -0.55 8.47 8.25 3it6A1 MET 187 HA -0.05 0.32 0.84 -0.75 4.52 4.88 3it6A1 MET 187 HB2 -0.04 0.09 0.13 -0.04 2.15 2.29 3it6A1 MET 187 HB3 -0.04 -0.11 0.05 -0.04 2.03 1.88 3it6A1 MET 187 HG2 -0.05 -0.07 -0.00 -0.04 2.63 2.47 3it6A1 MET 187 HG3 -0.04 0.03 -0.17 -0.04 2.56 2.35 3it6A1 MET 187 HE3 -0.02 0.01 -0.18 -0.04 2.10 1.86 3it6A1 ALA 188 H -0.04 0.59 0.29 -0.55 8.40 8.69 3it6A1 ALA 188 HA -0.03 0.11 0.59 -0.75 4.34 4.25 3it6A1 ALA 188 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 3it6A1 LYS 189 H -0.02 0.27 0.17 -0.55 8.42 8.29 3it6A1 LYS 189 HA -0.03 0.13 0.46 -0.75 4.32 4.13 3it6A1 LYS 189 HB2 -0.02 -0.18 0.04 -0.04 1.87 1.67 3it6A1 LYS 189 HB3 -0.03 0.12 -0.15 -0.04 1.79 1.69 3it6A1 LYS 189 HG2 -0.01 0.21 -0.18 -0.04 1.46 1.44 3it6A1 LYS 189 HG3 -0.01 -0.06 -0.07 -0.04 1.46 1.27 3it6A1 LYS 189 HD2 0.00 0.01 -0.10 -0.04 1.69 1.56 3it6A1 LYS 189 HD3 -0.01 -0.02 -0.50 -0.04 1.68 1.11 3it6A1 LYS 189 HE2 -0.01 -0.21 -0.01 -0.04 2.99 2.73 3it6A1 LYS 189 HE3 -0.00 0.42 0.04 -0.04 2.99 3.40 3it6A1 GLY 190 H -0.02 0.06 0.03 -0.55 8.43 7.96 3it6A1 GLY 190 HA2 -0.01 -0.10 0.35 -0.51 4.01 3.74 3it6A1 GLY 190 HA3 -0.01 0.26 0.80 -0.51 4.01 4.56 3it6A1 ALA 191 H -0.00 -0.05 0.19 -0.55 8.40 7.99 3it6A1 ALA 191 HA -0.01 0.27 0.85 -0.75 4.34 4.70 3it6A1 ALA 191 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.24 3it6A1 GLY 192 H -0.00 0.03 0.20 -0.55 8.43 8.11 3it6A1 GLY 192 HA2 0.00 0.19 0.62 -0.51 4.01 4.31 3it6A1 GLY 192 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 3it6A1 MET 193 H 0.00 0.16 0.11 -0.55 8.47 8.20 3it6A1 MET 193 HA 0.01 0.04 0.30 -0.75 4.52 4.11 3it6A1 MET 193 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 3it6A1 MET 193 HB3 0.01 0.11 0.34 -0.04 2.03 2.45 3it6A1 MET 193 HG2 0.01 0.00 0.09 -0.04 2.63 2.69 3it6A1 MET 193 HG3 0.01 0.01 0.07 -0.04 2.56 2.61 3it6A1 MET 193 HE3 0.01 -0.00 0.04 -0.04 2.10 2.10 3it6A1 LEU 194 H 0.00 0.14 -0.22 -0.55 8.37 7.75 3it6A1 LEU 194 HA 0.00 0.17 0.68 -0.75 4.35 4.45 3it6A1 LEU 194 HB2 -0.00 -0.09 -0.54 -0.04 1.64 0.97 3it6A1 LEU 194 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.57 3it6A1 LEU 194 HG -0.00 0.02 -0.15 -0.04 1.64 1.47 3it6A1 LEU 194 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 3it6A1 LEU 194 HD23 -0.01 -0.02 -0.32 -0.04 0.89 0.51 3it6A1 ALA 195 H 0.00 0.17 -0.19 -0.55 8.40 7.83 3it6A1 ALA 195 HA 0.00 0.17 0.41 -0.75 4.34 4.16 3it6A1 ALA 195 HB3 0.00 0.01 0.02 -0.04 1.41 1.41 3it6A1 PRO 196 HA 0.01 -0.04 0.31 -0.51 4.44 4.20 3it6A1 PRO 196 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.25 3it6A1 PRO 196 HB3 -0.01 0.02 0.01 -0.04 2.02 2.01 3it6A1 PRO 196 HG2 -0.01 0.09 -0.00 -0.04 2.03 2.06 3it6A1 PRO 196 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 3it6A1 PRO 196 HD2 -0.00 0.15 0.03 -0.04 3.68 3.82 3it6A1 PRO 196 HD3 -0.00 0.07 -0.17 -0.04 3.65 3.52 3it6A1 SER 197 H 0.01 0.11 0.10 -0.55 8.46 8.14 3it6A1 SER 197 HA 0.01 0.15 0.58 -0.75 4.49 4.48 3it6A1 SER 197 HB2 0.01 0.13 0.02 -0.04 3.95 4.07 3it6A1 SER 197 HB3 0.02 -0.15 0.20 -0.04 3.93 3.95 3it6A1 LEU 198 H 0.00 0.22 0.03 -0.55 8.37 8.08 3it6A1 LEU 198 HA 0.02 0.27 0.42 -0.75 4.35 4.30 3it6A1 LEU 198 HB2 -0.02 -0.00 -0.02 -0.04 1.64 1.56 3it6A1 LEU 198 HB3 -0.03 0.02 -0.16 -0.04 1.64 1.43 3it6A1 LEU 198 HG -0.07 0.05 -0.28 -0.04 1.64 1.29 3it6A1 LEU 198 HD13 -0.00 -0.04 -0.37 -0.04 0.93 0.47 3it6A1 LEU 198 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 3it6A1 ALA 199 H 0.06 0.75 0.20 -0.55 8.40 8.86 3it6A1 ALA 199 HA 0.02 0.15 0.17 -0.75 4.34 3.92 3it6A1 ALA 199 HB3 0.04 0.05 0.04 -0.04 1.41 1.50