============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 9 1.040 9.042 -43.277 15.845 -99.200 -91.000 TRP6 9 1.020 7.880 -41.411 15.012 -99.200 -91.000 TYR 28 0.840 -14.887 -36.164 25.654 -99.200 -91.000 TYR 40 0.840 -10.278 -22.861 -3.595 -99.200 -91.000 PHE 62 1.000 -28.681 -33.769 15.018 -99.200 -91.000 TYR 68 0.840 -26.358 -33.249 2.865 -99.200 -91.000 PHE 79 1.000 -15.898 -35.687 11.734 -99.200 -91.000 TYR 95 0.840 -6.259 -33.244 8.897 -99.200 -91.000 TYR 107 0.840 -21.177 -48.004 6.812 -99.200 -91.000 PHE 108 1.000 -31.070 -44.187 8.386 -99.200 -91.000 TYR 120 0.840 -28.303 -32.240 19.961 -99.200 -91.000 PHE 123 1.000 -33.330 -31.149 17.098 -99.200 -91.000 PHE 131 1.000 -17.868 -37.546 7.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3in6A1 GLY 0 HA2 0.00 0.03 0.09 -0.51 4.01 3.63 3in6A1 GLY 0 HA3 0.00 0.05 0.10 -0.51 4.01 3.65 3in6A1 LEU 2 HA -0.01 -0.03 0.35 -0.75 4.35 3.91 3in6A1 LEU 2 HB2 -0.01 0.02 0.11 -0.04 1.64 1.71 3in6A1 LEU 2 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.61 3in6A1 LEU 2 HG -0.02 0.02 -0.21 -0.04 1.64 1.39 3in6A1 LEU 2 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.89 3in6A1 LEU 2 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 3in6A1 GLU 3 H 0.00 0.27 -0.69 -0.55 8.60 7.63 3in6A1 GLU 3 HA 0.01 0.02 0.39 -0.75 4.29 3.96 3in6A1 GLU 3 HB2 0.01 0.23 0.08 -0.04 2.09 2.37 3in6A1 GLU 3 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 3in6A1 GLU 3 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 3in6A1 GLU 3 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 3in6A1 SER 4 H 0.01 0.55 0.25 -0.55 8.46 8.73 3in6A1 SER 4 HA 0.03 0.08 0.51 -0.75 4.49 4.35 3in6A1 SER 4 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 3in6A1 SER 4 HB3 0.02 -0.03 -0.01 -0.04 3.93 3.87 3in6A1 VAL 5 H 0.02 0.18 -0.15 -0.55 8.24 7.75 3in6A1 VAL 5 HA 0.06 0.05 0.40 -0.75 4.13 3.88 3in6A1 VAL 5 HB 0.02 0.09 0.11 -0.04 2.12 2.30 3in6A1 VAL 5 HG13 0.05 0.00 -0.04 -0.04 0.97 0.93 3in6A1 VAL 5 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 3in6A1 ARG 6 H 0.03 0.53 -0.18 -0.55 8.46 8.29 3in6A1 ARG 6 HA 0.09 0.01 0.47 -0.75 4.34 4.15 3in6A1 ARG 6 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 3in6A1 ARG 6 HB3 0.03 0.10 0.16 -0.04 1.80 2.04 3in6A1 ARG 6 HG2 0.06 0.01 -0.14 -0.04 1.67 1.56 3in6A1 ARG 6 HG3 0.02 -0.05 0.06 -0.04 1.67 1.67 3in6A1 ARG 6 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 3in6A1 ARG 6 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 3in6A1 LYS 7 H 0.06 0.49 -0.18 -0.55 8.42 8.24 3in6A1 LYS 7 HA 0.08 0.02 0.45 -0.75 4.32 4.12 3in6A1 LYS 7 HB2 0.04 0.09 0.18 -0.04 1.87 2.14 3in6A1 LYS 7 HB3 0.04 0.08 0.19 -0.04 1.79 2.06 3in6A1 GLU 8 H 0.08 0.44 -0.20 -0.55 8.60 8.38 3in6A1 GLU 8 HA 0.05 0.00 0.44 -0.75 4.29 4.03 3in6A1 GLU 8 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 3in6A1 GLU 8 HB3 0.10 0.15 0.21 -0.04 1.99 2.41 3in6A1 GLU 8 HG2 0.05 -0.02 -0.14 -0.04 2.34 2.18 3in6A1 GLU 8 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 3in6A1 TRP 9 H 0.27 0.57 -0.05 -0.55 7.97 8.22 3in6A1 TRP 9 HA 0.00 -0.04 0.39 -0.75 4.62 4.22 3in6A1 TRP 9 HB2 0.00 0.03 0.16 -0.04 3.23 3.38 3in6A1 TRP 9 HB3 0.00 0.09 0.16 -0.04 3.23 3.45 3in6A1 TRP 9 HD1 0.00 -0.03 0.03 -0.04 7.22 7.18 3in6A1 TRP 9 HE1 0.00 -0.02 0.00 -0.04 10.20 10.14 3in6A1 TRP 9 HE3 0.00 0.07 -0.20 -0.04 7.59 7.42 3in6A1 TRP 9 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 3in6A1 TRP 9 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 3in6A1 TRP 9 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.13 3in6A1 LEU 10 H 0.29 0.53 -0.12 -0.55 8.37 8.52 3in6A1 LEU 10 HA 0.08 -0.00 0.47 -0.75 4.35 4.14 3in6A1 LEU 10 HB2 0.12 0.11 0.20 -0.04 1.64 2.03 3in6A1 LEU 10 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.62 3in6A1 LEU 10 HG 0.11 -0.05 0.04 -0.04 1.64 1.70 3in6A1 LEU 10 HD13 0.12 -0.01 0.06 -0.04 0.93 1.07 3in6A1 LEU 10 HD23 0.34 0.04 0.04 -0.04 0.89 1.27 3in6A1 GLU 11 H 0.02 0.39 -0.20 -0.55 8.60 8.26 3in6A1 GLU 11 HA -0.03 0.00 0.48 -0.75 4.29 3.98 3in6A1 GLU 11 HB2 -0.01 0.10 0.21 -0.04 2.09 2.35 3in6A1 GLU 11 HB3 -0.02 -0.10 0.02 -0.04 1.99 1.85 3in6A1 GLU 11 HG2 0.02 0.28 0.13 -0.04 2.34 2.73 3in6A1 GLU 11 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 3in6A1 ILE 12 H -0.11 0.55 -0.03 -0.55 8.25 8.11 3in6A1 ILE 12 HA -0.10 -0.03 0.32 -0.75 4.18 3.61 3in6A1 ILE 12 HB -0.31 0.17 0.18 -0.04 1.89 1.89 3in6A1 ILE 12 HG12 -0.06 0.32 0.07 -0.04 1.49 1.78 3in6A1 ILE 12 HG13 -0.06 -0.07 0.01 -0.04 1.21 1.05 3in6A1 ILE 12 HG23 -0.14 -0.03 0.09 -0.04 0.93 0.81 3in6A1 ILE 12 HD13 -0.04 -0.03 -0.01 -0.04 0.88 0.76 3in6A1 ASP 14 HA -0.06 -0.10 0.41 -0.75 4.63 4.13 3in6A1 ASP 14 HB2 -0.04 0.09 0.20 -0.04 2.71 2.92 3in6A1 ASP 14 HB3 -0.02 -0.09 0.02 -0.04 2.70 2.56 3in6A1 ARG 15 H -0.08 0.69 -0.59 -0.55 8.46 7.93 3in6A1 ARG 15 HA -0.03 -0.03 0.46 -0.75 4.34 3.98 3in6A1 ARG 15 HB2 -0.04 0.03 0.12 -0.04 1.90 1.96 3in6A1 ARG 15 HB3 -0.06 0.13 0.18 -0.04 1.80 2.00 3in6A1 ARG 15 HG2 -0.03 -0.03 0.01 -0.04 1.67 1.58 3in6A1 ARG 15 HG3 -0.04 -0.02 -0.14 -0.04 1.67 1.43 3in6A1 ARG 15 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 3in6A1 ARG 15 HD3 -0.02 -0.07 0.14 -0.04 3.22 3.23 3in6A1 GLU 16 H -0.10 0.65 0.30 -0.55 8.60 8.91 3in6A1 GLU 16 HA -0.05 -0.00 0.49 -0.75 4.29 3.97 3in6A1 GLU 16 HB2 -0.12 0.03 0.02 -0.04 2.09 1.97 3in6A1 GLU 16 HB3 -0.08 -0.06 -0.01 -0.04 1.99 1.81 3in6A1 GLU 16 HG2 -0.11 0.05 0.14 -0.04 2.34 2.39 3in6A1 GLU 16 HG3 -0.18 0.02 0.04 -0.04 2.34 2.18 3in6A1 LEU 17 H -0.07 0.23 -0.21 -0.55 8.37 7.78 3in6A1 LEU 17 HA -0.02 -0.00 0.41 -0.75 4.35 3.98 3in6A1 LEU 17 HB2 -0.03 0.17 0.17 -0.04 1.64 1.91 3in6A1 LEU 17 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.54 3in6A1 LEU 17 HG -0.06 -0.07 -0.01 -0.04 1.64 1.46 3in6A1 LEU 17 HD13 -0.02 0.09 0.09 -0.04 0.93 1.04 3in6A1 LEU 17 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.69 3in6A1 LEU 18 H -0.02 0.70 -0.02 -0.55 8.37 8.49 3in6A1 LEU 18 HA -0.00 0.02 0.42 -0.75 4.35 4.03 3in6A1 LEU 18 HB2 -0.02 0.08 0.19 -0.04 1.64 1.86 3in6A1 LEU 18 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 3in6A1 LEU 18 HG -0.01 0.08 0.07 -0.04 1.64 1.74 3in6A1 LEU 18 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 3in6A1 LEU 18 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 3in6A1 GLU 19 H -0.02 0.57 -0.18 -0.55 8.60 8.43 3in6A1 GLU 19 HA -0.01 0.03 0.54 -0.75 4.29 4.09 3in6A1 GLU 19 HB2 -0.02 0.08 0.18 -0.04 2.09 2.29 3in6A1 GLU 19 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.92 3in6A1 GLU 19 HG2 -0.02 0.27 0.12 -0.04 2.34 2.67 3in6A1 GLU 19 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 3in6A1 LYS 20 H -0.02 0.60 -0.04 -0.55 8.42 8.41 3in6A1 LYS 20 HA -0.00 -0.02 0.43 -0.75 4.32 3.97 3in6A1 LYS 20 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 3in6A1 LYS 20 HB3 -0.01 0.10 0.12 -0.04 1.79 1.96 3in6A1 LYS 20 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 3in6A1 LYS 20 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.42 3in6A1 LYS 20 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 3in6A1 LYS 20 HD3 -0.00 0.04 0.04 -0.04 1.68 1.71 3in6A1 LYS 20 HE2 -0.01 0.00 0.11 -0.04 2.99 3.06 3in6A1 LYS 20 HE3 -0.01 -0.03 0.06 -0.04 2.99 2.97 3in6A1 ALA 21 H -0.01 0.62 -0.22 -0.55 8.40 8.25 3in6A1 ALA 21 HA -0.01 -0.02 0.35 -0.75 4.34 3.90 3in6A1 ALA 21 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 3in6A1 ARG 22 H -0.01 0.61 -0.14 -0.55 8.46 8.37 3in6A1 ARG 22 HA -0.02 0.00 0.34 -0.75 4.34 3.90 3in6A1 ARG 22 HB2 -0.01 0.15 0.17 -0.04 1.90 2.18 3in6A1 ARG 22 HB3 -0.01 0.06 0.18 -0.04 1.80 1.98 3in6A1 ARG 22 HG2 -0.01 -0.05 -0.15 -0.04 1.67 1.42 3in6A1 ARG 22 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 3in6A1 ARG 22 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3in6A1 ARG 22 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 3in6A1 SER 23 H -0.00 0.57 -0.14 -0.55 8.46 8.34 3in6A1 SER 23 HA -0.00 0.00 0.38 -0.75 4.49 4.12 3in6A1 SER 23 HB2 0.02 0.11 0.15 -0.04 3.95 4.19 3in6A1 SER 23 HB3 0.03 -0.06 -0.03 -0.04 3.93 3.82 3in6A1 LEU 24 H 0.02 0.54 -0.12 -0.55 8.37 8.27 3in6A1 LEU 24 HA 0.18 -0.02 0.34 -0.75 4.35 4.10 3in6A1 LEU 24 HB2 0.03 0.11 0.06 -0.04 1.64 1.80 3in6A1 LEU 24 HB3 0.07 -0.06 -0.06 -0.04 1.64 1.56 3in6A1 LEU 24 HG 0.04 0.05 0.02 -0.04 1.64 1.71 3in6A1 LEU 24 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.69 3in6A1 LEU 24 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 3in6A1 ILE 25 H -0.02 0.76 -0.07 -0.55 8.25 8.37 3in6A1 ILE 25 HA -0.06 0.01 0.49 -0.75 4.18 3.87 3in6A1 ILE 25 HB -0.08 0.11 0.09 -0.04 1.89 1.97 3in6A1 ILE 25 HG12 -0.07 0.07 0.01 -0.04 1.49 1.46 3in6A1 ILE 25 HG13 -0.15 -0.04 -0.10 -0.04 1.21 0.89 3in6A1 ILE 25 HG23 -0.19 -0.02 -0.22 -0.04 0.93 0.46 3in6A1 ILE 25 HD13 -0.25 -0.02 -0.07 -0.04 0.88 0.51 3in6A1 ASN 26 H -0.04 0.58 -0.06 -0.55 8.53 8.47 3in6A1 ASN 26 HA -0.05 0.11 0.31 -0.75 4.76 4.38 3in6A1 ASN 26 HB2 -0.03 0.14 0.14 -0.04 2.88 3.09 3in6A1 ASN 26 HB3 -0.03 -0.07 0.11 -0.04 2.79 2.76 3in6A1 ASN 26 HD21 -0.01 -0.04 0.08 -0.04 7.03 7.02 3in6A1 ASN 26 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 3in6A1 ALA 27 H -0.05 0.32 -0.44 -0.55 8.40 7.69 3in6A1 ALA 27 HA -0.16 0.00 0.47 -0.75 4.34 3.90 3in6A1 ALA 27 HB3 -0.33 -0.00 0.06 -0.04 1.41 1.09 3in6A1 ASN 28 H -0.08 0.44 -0.27 -0.55 8.53 8.07 3in6A1 ASN 28 HA -0.03 0.08 0.41 -0.75 4.76 4.47 3in6A1 ASN 28 HB2 -0.07 0.08 -0.07 -0.04 2.88 2.78 3in6A1 ASN 28 HB3 -0.01 -0.13 0.22 -0.04 2.79 2.83 3in6A1 ASN 28 HD21 -0.04 0.34 0.16 -0.04 7.03 7.44 3in6A1 ASN 28 HD22 -0.05 0.27 0.18 -0.04 7.74 8.10 3in6A1 TYR 29 H 0.08 0.15 -0.04 -0.55 8.29 7.93 3in6A1 TYR 29 HA 0.01 0.09 0.50 -0.75 4.56 4.40 3in6A1 TYR 29 HB2 0.00 0.07 -0.06 -0.04 3.06 3.04 3in6A1 TYR 29 HB3 0.01 -0.19 0.00 -0.04 2.98 2.76 3in6A1 TYR 29 HD2 -0.00 0.03 0.02 -0.04 7.15 7.16 3in6A1 TYR 29 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 3in6A1 ILE 30 H 0.15 0.13 0.18 -0.55 8.25 8.16 3in6A1 ILE 30 HA 0.09 0.08 0.44 -0.75 4.18 4.04 3in6A1 ILE 30 HB 0.08 -0.05 0.16 -0.04 1.89 2.05 3in6A1 ILE 30 HG12 0.08 0.02 0.10 -0.04 1.49 1.65 3in6A1 ILE 30 HG13 0.08 0.04 0.17 -0.04 1.21 1.45 3in6A1 ILE 30 HG23 0.07 -0.01 -0.01 -0.04 0.93 0.93 3in6A1 ILE 30 HD13 0.05 -0.00 0.07 -0.04 0.88 0.96 3in6A1 SER 31 H 0.11 0.04 -0.20 -0.55 8.46 7.86 3in6A1 SER 31 HA 0.03 0.08 0.39 -0.75 4.49 4.23 3in6A1 SER 31 HB2 -0.01 0.04 0.21 -0.04 3.95 4.16 3in6A1 SER 31 HB3 0.01 -0.08 0.15 -0.04 3.93 3.97 3in6A1 THR 32 H 0.06 0.67 -0.06 -0.55 8.28 8.40 3in6A1 THR 32 HA 0.05 0.12 0.90 -0.75 4.39 4.70 3in6A1 THR 32 HB 0.07 0.02 -0.01 -0.04 4.32 4.35 3in6A1 THR 32 HG23 0.07 0.01 0.04 -0.04 1.22 1.29 3in6A1 THR 33 H 0.05 0.28 0.28 -0.55 8.28 8.33 3in6A1 THR 33 HA 0.00 0.13 1.24 -0.75 4.39 5.01 3in6A1 THR 33 HB -0.05 -0.04 -0.01 -0.04 4.32 4.18 3in6A1 THR 33 HG23 -0.01 -0.02 -0.28 -0.04 1.22 0.86 3in6A1 LEU 34 H -0.10 0.53 0.32 -0.55 8.37 8.57 3in6A1 LEU 34 HA -0.46 0.27 0.85 -0.75 4.35 4.25 3in6A1 LEU 34 HB2 -0.66 0.06 -0.11 -0.04 1.64 0.89 3in6A1 LEU 34 HB3 -0.23 -0.08 0.05 -0.04 1.64 1.34 3in6A1 LEU 34 HG -0.32 -0.04 -0.37 -0.04 1.64 0.86 3in6A1 LEU 34 HD13 -1.20 0.02 -0.19 -0.04 0.93 -0.48 3in6A1 LEU 34 HD23 -0.25 -0.01 -0.19 -0.04 0.89 0.40 3in6A1 SER 35 H -0.24 0.69 0.34 -0.55 8.46 8.70 3in6A1 SER 35 HA -0.10 0.14 1.11 -0.75 4.49 4.89 3in6A1 SER 35 HB2 -0.11 -0.00 0.20 -0.04 3.95 3.99 3in6A1 SER 35 HB3 -0.06 0.07 0.12 -0.04 3.93 4.02 3in6A1 THR 36 H -0.07 0.59 0.34 -0.55 8.28 8.59 3in6A1 THR 36 HA -0.06 0.30 0.86 -0.75 4.39 4.73 3in6A1 THR 36 HB -0.04 -0.01 0.12 -0.04 4.32 4.34 3in6A1 THR 36 HG23 -0.09 0.03 -0.28 -0.04 1.22 0.84 3in6A1 VAL 37 H -0.03 0.34 0.19 -0.55 8.24 8.20 3in6A1 VAL 37 HA -0.01 0.24 0.77 -0.75 4.13 4.37 3in6A1 VAL 37 HB 0.02 0.03 -0.25 -0.04 2.12 1.87 3in6A1 VAL 37 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 3in6A1 VAL 37 HG23 0.03 0.08 -0.26 -0.04 0.95 0.76 3in6A1 ASP 38 H -0.03 0.38 0.16 -0.55 8.40 8.36 3in6A1 ASP 38 HA -0.07 0.27 0.94 -0.75 4.63 5.02 3in6A1 ASP 38 HB2 -0.06 -0.01 0.18 -0.04 2.71 2.78 3in6A1 ASP 38 HB3 -0.04 0.06 0.04 -0.04 2.70 2.72 3in6A1 ARG 39 H -0.09 0.19 0.14 -0.55 8.46 8.14 3in6A1 ARG 39 HA -0.21 0.16 0.31 -0.75 4.34 3.85 3in6A1 ARG 39 HB2 -0.12 0.05 0.07 -0.04 1.90 1.86 3in6A1 ARG 39 HB3 -0.09 0.10 0.11 -0.04 1.80 1.87 3in6A1 ARG 39 HG2 -0.07 -0.02 0.09 -0.04 1.67 1.63 3in6A1 ARG 39 HG3 -0.09 -0.07 -0.08 -0.04 1.67 1.40 3in6A1 ARG 39 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.08 3in6A1 ARG 39 HD3 -0.06 0.03 -0.04 -0.04 3.22 3.11 3in6A1 ASN 40 H -0.11 -0.02 -0.33 -0.55 8.53 7.52 3in6A1 ASN 40 HA -0.13 0.27 0.84 -0.75 4.76 4.98 3in6A1 ASN 40 HB2 -0.04 -0.07 0.05 -0.04 2.88 2.78 3in6A1 ASN 40 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 3in6A1 ASN 40 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3in6A1 ASN 40 HD22 0.02 -0.01 0.04 -0.04 7.74 7.76 3in6A1 TYR 41 H -0.28 0.48 -0.33 -0.55 8.29 7.61 3in6A1 TYR 41 HA -0.01 0.11 0.21 -0.75 4.56 4.12 3in6A1 TYR 41 HB2 -0.01 0.21 0.05 -0.04 3.06 3.27 3in6A1 TYR 41 HB3 -0.01 -0.04 0.14 -0.04 2.98 3.03 3in6A1 TYR 41 HD2 -0.00 0.02 -0.14 -0.04 7.15 6.98 3in6A1 TYR 41 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 3in6A1 GLU 42 H 0.01 -0.08 -0.35 -0.55 8.60 7.63 3in6A1 GLU 42 HA 0.04 0.11 0.49 -0.75 4.29 4.17 3in6A1 VAL 43 H 0.02 0.15 0.24 -0.55 8.24 8.10 3in6A1 VAL 43 HA 0.00 0.21 0.89 -0.75 4.13 4.48 3in6A1 VAL 43 HB 0.01 -0.07 0.12 -0.04 2.12 2.13 3in6A1 VAL 43 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 3in6A1 VAL 43 HG23 0.03 0.04 -0.01 -0.04 0.95 0.98 3in6A1 ASN 44 H -0.02 0.68 0.30 -0.55 8.53 8.94 3in6A1 ASN 44 HA -0.02 0.17 0.82 -0.75 4.76 4.98 3in6A1 ASN 44 HB2 -0.02 0.01 -0.18 -0.04 2.88 2.65 3in6A1 ASN 44 HB3 -0.03 -0.05 -0.12 -0.04 2.79 2.54 3in6A1 ASN 44 HD21 -0.03 -0.03 -0.09 -0.04 7.03 6.83 3in6A1 ASN 44 HD22 -0.03 -0.07 -0.22 -0.04 7.74 7.38 3in6A1 ILE 45 H -0.03 0.27 0.20 -0.55 8.25 8.14 3in6A1 ILE 45 HA -0.07 0.27 0.75 -0.75 4.18 4.38 3in6A1 ILE 45 HB -0.04 0.06 -0.06 -0.04 1.89 1.81 3in6A1 ILE 45 HG12 -0.04 -0.03 -0.21 -0.04 1.49 1.17 3in6A1 ILE 45 HG13 -0.07 0.03 -0.12 -0.04 1.21 1.01 3in6A1 ILE 45 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.81 3in6A1 ILE 45 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 3in6A1 ALA 46 H -0.07 0.50 0.26 -0.55 8.40 8.54 3in6A1 ALA 46 HA -0.05 0.11 0.77 -0.75 4.34 4.42 3in6A1 ALA 46 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 3in6A1 VAL 47 H -0.05 0.10 0.19 -0.55 8.24 7.93 3in6A1 VAL 47 HA -0.02 0.25 0.82 -0.75 4.13 4.43 3in6A1 VAL 47 HB -0.04 -0.10 0.22 -0.04 2.12 2.16 3in6A1 VAL 47 HG13 0.01 0.04 0.05 -0.04 0.97 1.03 3in6A1 VAL 47 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.95 3in6A1 ILE 48 H 0.02 0.66 0.24 -0.55 8.25 8.62 3in6A1 ILE 48 HA -0.06 0.01 0.79 -0.75 4.18 4.16 3in6A1 ILE 48 HB 0.11 0.03 -0.03 -0.04 1.89 1.96 3in6A1 ILE 48 HG12 -0.06 0.01 -0.62 -0.04 1.49 0.78 3in6A1 ILE 48 HG13 -0.05 -0.01 -0.16 -0.04 1.21 0.95 3in6A1 ILE 48 HG23 0.11 0.00 -0.20 -0.04 0.93 0.80 3in6A1 ILE 48 HD13 -0.15 0.10 -0.01 -0.04 0.88 0.79 3in6A1 SER 49 H 0.02 0.03 0.10 -0.55 8.46 8.06 3in6A1 SER 49 HA 0.04 0.30 1.02 -0.75 4.49 5.10 3in6A1 SER 49 HB2 0.06 0.09 -0.10 -0.04 3.95 3.96 3in6A1 SER 49 HB3 0.07 0.10 -0.10 -0.04 3.93 3.96 3in6A1 VAL 50 H 0.09 0.00 0.04 -0.55 8.24 7.82 3in6A1 VAL 50 HA 0.07 0.22 0.68 -0.75 4.13 4.34 3in6A1 VAL 50 HB 0.20 -0.06 0.26 -0.04 2.12 2.48 3in6A1 VAL 50 HG13 0.06 0.02 -0.04 -0.04 0.97 0.96 3in6A1 VAL 50 HG23 0.20 -0.00 0.02 -0.04 0.95 1.12 3in6A1 LEU 51 H 0.00 0.54 0.10 -0.55 8.37 8.46 3in6A1 LEU 51 HA 0.00 0.23 1.06 -0.75 4.35 4.89 3in6A1 LEU 51 HB2 -0.10 0.15 -0.12 -0.04 1.64 1.53 3in6A1 LEU 51 HB3 -0.19 -0.04 -0.07 -0.04 1.64 1.30 3in6A1 LEU 51 HG -0.02 -0.15 -0.54 -0.04 1.64 0.89 3in6A1 LEU 51 HD13 -0.38 0.02 -0.08 -0.04 0.93 0.44 3in6A1 LEU 51 HD23 0.01 -0.00 -0.25 -0.04 0.89 0.61 3in6A1 GLU 52 H -0.04 0.53 0.21 -0.55 8.60 8.76 3in6A1 GLU 52 HA -0.04 0.21 0.44 -0.75 4.29 4.15 3in6A1 GLU 52 HB2 -0.00 0.10 -0.30 -0.04 2.09 1.86 3in6A1 GLU 52 HB3 0.02 -0.09 -0.07 -0.04 1.99 1.81 3in6A1 GLU 52 HG2 0.02 0.03 -0.04 -0.04 2.34 2.30 3in6A1 GLU 52 HG3 -0.01 0.07 0.08 -0.04 2.34 2.44 3in6A1 ILE 54 HA 0.03 -0.10 0.27 -0.75 4.18 3.62 3in6A1 ILE 54 HB 0.11 -0.04 0.03 -0.04 1.89 1.95 3in6A1 ILE 54 HG12 0.07 -0.01 -0.12 -0.04 1.49 1.39 3in6A1 ILE 54 HG13 0.06 0.06 -0.81 -0.04 1.21 0.49 3in6A1 ILE 54 HG23 0.09 -0.03 -0.12 -0.04 0.93 0.83 3in6A1 ILE 54 HD13 0.20 -0.02 -0.14 -0.04 0.88 0.88 3in6A1 GLY 55 H 0.02 0.07 0.13 -0.55 8.43 8.10 3in6A1 GLY 55 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 3in6A1 GLY 55 HA3 0.03 -0.06 0.50 -0.51 4.01 3.97 3in6A1 ASP 56 H 0.02 0.04 0.26 -0.55 8.40 8.17 3in6A1 ASP 56 HA 0.01 0.25 0.84 -0.75 4.63 4.97 3in6A1 ASP 56 HB2 0.02 -0.03 0.05 -0.04 2.71 2.70 3in6A1 ASP 56 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 3in6A1 ASP 57 H 0.03 0.09 0.21 -0.55 8.40 8.19 3in6A1 ASP 57 HA 0.04 0.27 1.00 -0.75 4.63 5.18 3in6A1 ASP 57 HB2 0.04 0.01 0.20 -0.04 2.71 2.92 3in6A1 ASP 57 HB3 0.03 0.03 -0.03 -0.04 2.70 2.70 3in6A1 THR 58 H 0.04 0.40 0.08 -0.55 8.28 8.26 3in6A1 THR 58 HA 0.06 0.38 1.27 -0.75 4.39 5.34 3in6A1 THR 58 HB 0.07 0.14 0.14 -0.04 4.32 4.62 3in6A1 THR 58 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 3in6A1 ILE 59 H 0.12 0.47 0.24 -0.55 8.25 8.53 3in6A1 ILE 59 HA -0.01 0.38 0.71 -0.75 4.18 4.50 3in6A1 ILE 59 HB 0.06 -0.10 -0.05 -0.04 1.89 1.76 3in6A1 ILE 59 HG12 -0.15 0.04 -0.13 -0.04 1.49 1.21 3in6A1 ILE 59 HG13 -0.04 -0.01 -0.53 -0.04 1.21 0.59 3in6A1 ILE 59 HG23 -0.36 -0.02 -0.17 -0.04 0.93 0.34 3in6A1 ILE 59 HD13 -0.26 -0.02 -0.19 -0.04 0.88 0.37 3in6A1 ILE 60 H 0.03 0.79 0.29 -0.55 8.25 8.80 3in6A1 ILE 60 HA 0.06 0.33 1.10 -0.75 4.18 4.92 3in6A1 ILE 60 HB 0.03 -0.05 0.01 -0.04 1.89 1.84 3in6A1 ILE 60 HG12 0.06 0.13 -0.03 -0.04 1.49 1.61 3in6A1 ILE 60 HG13 0.05 -0.04 -0.12 -0.04 1.21 1.06 3in6A1 ILE 60 HG23 -0.11 -0.03 -0.10 -0.04 0.93 0.65 3in6A1 ILE 60 HD13 0.13 -0.03 -0.10 -0.04 0.88 0.84 3in6A1 CYS 61 H 0.10 0.40 0.25 -0.55 8.50 8.70 3in6A1 CYS 61 HA 0.10 0.34 0.93 -0.75 4.58 5.19 3in6A1 CYS 61 HB2 0.31 0.06 -0.39 -0.04 2.97 2.92 3in6A1 CYS 61 HB3 0.48 -0.01 -0.10 -0.04 2.97 3.29 3in6A1 ALA 62 H 0.10 0.58 0.26 -0.55 8.40 8.79 3in6A1 ALA 62 HA 0.07 0.13 0.74 -0.75 4.34 4.51 3in6A1 ALA 62 HB3 0.16 0.01 0.07 -0.04 1.41 1.60 3in6A1 ARG 63 H 0.07 0.76 0.31 -0.55 8.46 9.05 3in6A1 ARG 63 HA -0.10 0.08 0.93 -0.75 4.34 4.50 3in6A1 ARG 63 HB2 0.01 0.01 -0.12 -0.04 1.90 1.77 3in6A1 ARG 63 HB3 -0.06 -0.05 0.13 -0.04 1.80 1.77 3in6A1 ARG 63 HG2 -0.13 -0.02 -0.11 -0.04 1.67 1.36 3in6A1 ARG 63 HG3 -0.05 -0.02 -0.11 -0.04 1.67 1.45 3in6A1 ARG 63 HD2 -0.57 -0.02 -0.15 -0.04 3.22 2.43 3in6A1 ARG 63 HD3 -0.18 -0.06 -0.34 -0.04 3.22 2.60 3in6A1 PHE 64 H -0.46 0.00 0.05 -0.55 8.34 7.38 3in6A1 PHE 64 HA -0.01 0.21 0.95 -0.75 4.62 5.02 3in6A1 PHE 64 HB2 0.09 0.05 -0.05 -0.04 3.15 3.19 3in6A1 PHE 64 HB3 0.02 0.06 -0.21 -0.04 3.06 2.90 3in6A1 PHE 64 HD2 -0.19 -0.01 -0.21 -0.04 7.28 6.83 3in6A1 PHE 64 HE2 -0.56 -0.02 0.01 -0.04 7.38 6.77 3in6A1 PHE 64 HZ -0.92 -0.04 0.03 -0.04 7.32 6.34 3in6A1 GLY 65 H -0.79 -0.04 0.04 -0.55 8.43 7.09 3in6A1 GLY 65 HA2 -0.09 0.24 0.77 -0.51 4.01 4.42 3in6A1 GLY 65 HA3 -0.31 -0.03 0.43 -0.51 4.01 3.59 3in6A1 ALA 66 H -0.21 0.17 0.16 -0.55 8.40 7.97 3in6A1 ALA 66 HA -0.10 -0.01 0.36 -0.75 4.34 3.83 3in6A1 ALA 66 HB3 -0.15 0.05 -0.06 -0.04 1.41 1.21 3in6A1 ASP 67 H -0.04 0.09 -0.11 -0.55 8.40 7.79 3in6A1 ASP 67 HA 0.04 0.21 0.31 -0.75 4.63 4.44 3in6A1 ASP 67 HB2 0.00 -0.08 0.08 -0.04 2.71 2.67 3in6A1 ASP 67 HB3 0.03 0.05 -0.05 -0.04 2.70 2.69 3in6A1 LYS 68 H -0.00 0.09 -0.04 -0.55 8.42 7.92 3in6A1 LYS 68 HA 0.01 0.12 0.46 -0.75 4.32 4.15 3in6A1 LYS 68 HB2 -0.00 0.03 0.07 -0.04 1.87 1.93 3in6A1 LYS 68 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 3in6A1 LYS 68 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.40 3in6A1 LYS 68 HG3 -0.02 0.01 -0.21 -0.04 1.46 1.20 3in6A1 LYS 68 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 3in6A1 LYS 68 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 3in6A1 LYS 68 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 3in6A1 LYS 68 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3in6A1 THR 69 H -0.01 0.03 -0.26 -0.55 8.28 7.49 3in6A1 THR 69 HA -0.02 0.04 0.29 -0.75 4.39 3.94 3in6A1 THR 69 HB -0.01 0.13 0.00 -0.04 4.32 4.40 3in6A1 THR 69 HG23 -0.02 0.03 -0.20 -0.04 1.22 0.98 3in6A1 TYR 70 H 0.13 0.43 -0.32 -0.55 8.29 7.98 3in6A1 TYR 70 HA -0.01 0.03 0.33 -0.75 4.56 4.16 3in6A1 TYR 70 HB2 -0.03 0.06 0.04 -0.04 3.06 3.10 3in6A1 TYR 70 HB3 -0.02 0.09 0.12 -0.04 2.98 3.13 3in6A1 TYR 70 HD2 -0.01 -0.01 -0.10 -0.04 7.15 6.99 3in6A1 TYR 70 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.69 3in6A1 ALA 71 H 0.07 0.52 -0.07 -0.55 8.40 8.38 3in6A1 ALA 71 HA -0.17 0.04 0.44 -0.75 4.34 3.89 3in6A1 ALA 71 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 3in6A1 ASN 72 H -0.04 0.66 -0.21 -0.55 8.53 8.39 3in6A1 ASN 72 HA -0.06 -0.05 0.50 -0.75 4.76 4.39 3in6A1 ASN 72 HB2 -0.04 0.12 0.09 -0.04 2.88 3.02 3in6A1 ASN 72 HB3 -0.04 0.06 -0.05 -0.04 2.79 2.71 3in6A1 ASN 72 HD21 -0.02 -0.02 -0.28 -0.04 7.03 6.66 3in6A1 ASN 72 HD22 -0.03 -0.05 -0.29 -0.04 7.74 7.32 3in6A1 LEU 73 H -0.07 0.57 -0.08 -0.55 8.37 8.25 3in6A1 LEU 73 HA -0.03 -0.07 0.32 -0.75 4.35 3.82 3in6A1 LEU 73 HB2 -0.09 0.12 0.12 -0.04 1.64 1.75 3in6A1 LEU 73 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.52 3in6A1 LEU 73 HG 0.02 0.15 0.02 -0.04 1.64 1.79 3in6A1 LEU 73 HD13 0.20 -0.03 -0.18 -0.04 0.93 0.88 3in6A1 LEU 73 HD23 0.12 -0.01 -0.24 -0.04 0.89 0.72 3in6A1 LYS 74 H -0.26 0.44 -0.31 -0.55 8.42 7.74 3in6A1 LYS 74 HA -0.16 0.06 0.40 -0.75 4.32 3.87 3in6A1 LYS 74 HB2 -0.24 0.06 0.06 -0.04 1.87 1.71 3in6A1 LYS 74 HB3 -0.18 -0.05 0.06 -0.04 1.79 1.58 3in6A1 LYS 74 HG2 -0.87 0.26 0.03 -0.04 1.46 0.83 3in6A1 LYS 74 HG3 -0.57 -0.07 -0.03 -0.04 1.46 0.75 3in6A1 LYS 74 HD2 -0.24 0.01 -0.12 -0.04 1.69 1.30 3in6A1 LYS 74 HD3 -0.40 -0.04 -0.07 -0.04 1.68 1.12 3in6A1 LYS 74 HE2 -0.09 -0.02 -0.02 -0.04 2.99 2.82 3in6A1 LYS 74 HE3 -0.11 0.03 0.01 -0.04 2.99 2.87 3in6A1 GLU 75 H -0.11 0.33 -0.20 -0.55 8.60 8.08 3in6A1 GLU 75 HA -0.07 0.08 0.76 -0.75 4.29 4.31 3in6A1 GLU 75 HB2 -0.07 0.09 0.32 -0.04 2.09 2.39 3in6A1 GLU 75 HB3 -0.07 -0.14 0.06 -0.04 1.99 1.79 3in6A1 GLU 75 HG2 -0.06 0.00 0.08 -0.04 2.34 2.32 3in6A1 GLU 75 HG3 -0.07 0.22 0.09 -0.04 2.34 2.53 3in6A1 THR 76 H -0.06 0.59 0.19 -0.55 8.28 8.45 3in6A1 THR 76 HA -0.05 0.22 1.00 -0.75 4.39 4.81 3in6A1 THR 76 HB -0.03 -0.04 0.01 -0.04 4.32 4.22 3in6A1 THR 76 HG23 -0.08 -0.02 -0.31 -0.04 1.22 0.77 3in6A1 GLY 77 H -0.04 0.24 0.19 -0.55 8.43 8.28 3in6A1 GLY 77 HA2 -0.01 0.09 0.47 -0.51 4.01 4.05 3in6A1 GLY 77 HA3 -0.01 0.09 0.38 -0.51 4.01 3.97 3in6A1 LYS 78 H 0.00 0.05 -0.37 -0.55 8.42 7.54 3in6A1 LYS 78 HA 0.05 0.30 1.10 -0.75 4.32 5.02 3in6A1 LYS 78 HB2 0.02 -0.07 0.01 -0.04 1.87 1.78 3in6A1 LYS 78 HB3 0.04 0.03 0.07 -0.04 1.79 1.88 3in6A1 LYS 78 HG2 0.04 0.05 -0.12 -0.04 1.46 1.38 3in6A1 LYS 78 HG3 0.02 0.17 -0.04 -0.04 1.46 1.57 3in6A1 LYS 78 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 3in6A1 LYS 78 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 3in6A1 LYS 78 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3in6A1 LYS 78 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 3in6A1 GLY 79 H 0.02 0.59 0.38 -0.55 8.43 8.88 3in6A1 GLY 79 HA2 -0.08 0.18 0.65 -0.51 4.01 4.25 3in6A1 GLY 79 HA3 -0.16 -0.04 0.34 -0.51 4.01 3.64 3in6A1 VAL 80 H -0.26 0.48 0.32 -0.55 8.24 8.24 3in6A1 VAL 80 HA -0.25 0.17 0.80 -0.75 4.13 4.10 3in6A1 VAL 80 HB -0.26 0.03 -0.03 -0.04 2.12 1.81 3in6A1 VAL 80 HG13 -0.15 -0.02 0.03 -0.04 0.97 0.79 3in6A1 VAL 80 HG23 -0.78 0.02 -0.22 -0.04 0.95 -0.07 3in6A1 PHE 81 H -0.06 0.73 0.28 -0.55 8.34 8.74 3in6A1 PHE 81 HA -0.16 0.34 0.95 -0.75 4.62 4.99 3in6A1 PHE 81 HB2 -0.17 -0.00 0.18 -0.04 3.15 3.12 3in6A1 PHE 81 HB3 -0.12 0.08 0.14 -0.04 3.06 3.11 3in6A1 PHE 81 HD2 -0.21 0.11 -0.07 -0.04 7.28 7.06 3in6A1 PHE 81 HE2 -0.61 -0.02 -0.20 -0.04 7.38 6.51 3in6A1 PHE 81 HZ -0.39 -0.04 -0.23 -0.04 7.32 6.63 3in6A1 VAL 83 HA 0.02 0.04 0.47 -0.75 4.13 3.91 3in6A1 VAL 83 HB 0.01 -0.11 0.05 -0.04 2.12 2.03 3in6A1 VAL 83 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.79 3in6A1 VAL 83 HG23 0.04 0.01 -0.09 -0.04 0.95 0.86 3in6A1 LEU 84 H -0.04 0.48 0.22 -0.55 8.37 8.49 3in6A1 LEU 84 HA -0.05 0.15 1.04 -0.75 4.35 4.74 3in6A1 LEU 84 HB2 -0.03 0.06 -0.17 -0.04 1.64 1.46 3in6A1 LEU 84 HB3 -0.03 -0.05 0.13 -0.04 1.64 1.65 3in6A1 LEU 84 HG -0.04 -0.03 -0.22 -0.04 1.64 1.31 3in6A1 LEU 84 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 3in6A1 LEU 84 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 3in6A1 LEU 85 H -0.10 0.90 0.43 -0.55 8.37 9.05 3in6A1 LEU 85 HA -0.17 0.13 1.00 -0.75 4.35 4.56 3in6A1 LEU 85 HB2 -0.16 -0.05 0.17 -0.04 1.64 1.56 3in6A1 LEU 85 HB3 -0.19 -0.01 0.03 -0.04 1.64 1.43 3in6A1 LEU 85 HG -0.42 0.01 -0.17 -0.04 1.64 1.01 3in6A1 LEU 85 HD13 -0.47 0.01 -0.07 -0.04 0.93 0.35 3in6A1 LEU 85 HD23 -0.98 0.02 0.02 -0.04 0.89 -0.09 3in6A1 THR 86 H -0.07 0.31 0.23 -0.55 8.28 8.19 3in6A1 THR 86 HA -0.04 0.22 0.78 -0.75 4.39 4.59 3in6A1 THR 86 HB -0.02 -0.04 -0.09 -0.04 4.32 4.12 3in6A1 THR 86 HG23 -0.03 0.01 -0.28 -0.04 1.22 0.87 3in6A1 ASP 87 H -0.02 0.69 0.15 -0.55 8.40 8.67 3in6A1 ASN 88 H -0.01 0.18 0.10 -0.55 8.53 8.25 3in6A1 ASP 89 H -0.01 0.04 -0.25 -0.55 8.40 7.64 3in6A1 ASP 89 HA -0.01 -0.02 0.15 -0.75 4.63 4.00 3in6A1 ASP 89 HB2 -0.00 -0.07 -0.12 -0.04 2.71 2.48 3in6A1 ASP 89 HB3 -0.00 0.14 0.12 -0.04 2.70 2.92 3in6A1 LYS 90 H -0.01 0.06 -0.40 -0.55 8.42 7.51 3in6A1 LYS 90 HA -0.01 0.12 0.68 -0.75 4.32 4.35 3in6A1 LYS 90 HB2 -0.01 0.11 -0.07 -0.04 1.87 1.86 3in6A1 LYS 90 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 3in6A1 LYS 90 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.37 3in6A1 LYS 90 HG3 -0.01 0.10 -0.01 -0.04 1.46 1.50 3in6A1 LYS 90 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 3in6A1 LYS 90 HD3 -0.01 0.02 0.14 -0.04 1.68 1.80 3in6A1 LYS 90 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 3in6A1 LYS 90 HE3 -0.00 0.08 0.00 -0.04 2.99 3.03 3in6A1 SER 91 H -0.01 0.15 0.08 -0.55 8.46 8.13 3in6A1 SER 91 HA -0.02 0.06 0.60 -0.75 4.49 4.38 3in6A1 SER 91 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 3in6A1 SER 91 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 3in6A1 LYS 92 H -0.04 0.51 0.36 -0.55 8.42 8.70 3in6A1 LYS 92 HA -0.02 0.20 0.96 -0.75 4.32 4.69 3in6A1 LYS 92 HB2 -0.06 -0.07 -0.22 -0.04 1.87 1.48 3in6A1 LYS 92 HB3 -0.06 0.00 -0.08 -0.04 1.79 1.61 3in6A1 LYS 92 HG2 -0.04 -0.04 -0.10 -0.04 1.46 1.25 3in6A1 LYS 92 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.41 3in6A1 LYS 92 HD2 -0.02 0.21 -0.31 -0.04 1.69 1.52 3in6A1 LYS 92 HD3 -0.02 -0.13 -0.14 -0.04 1.68 1.34 3in6A1 LYS 92 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3in6A1 LYS 92 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 3in6A1 ASP 93 H -0.06 0.42 0.39 -0.55 8.40 8.61 3in6A1 ASP 93 HA -0.03 0.09 0.47 -0.75 4.63 4.41 3in6A1 ASP 93 HB2 -0.03 0.15 -0.33 -0.04 2.71 2.45 3in6A1 ASP 93 HB3 -0.06 -0.04 -0.09 -0.04 2.70 2.48 3in6A1 GLY 94 H -0.02 0.29 0.27 -0.55 8.43 8.42 3in6A1 GLY 94 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 3in6A1 GLY 94 HA3 -0.03 0.13 0.68 -0.51 4.01 4.28 3in6A1 ILE 95 H -0.01 0.89 0.44 -0.55 8.25 9.02 3in6A1 ILE 95 HA 0.00 0.01 0.71 -0.75 4.18 4.15 3in6A1 ILE 95 HB -0.00 -0.02 -0.33 -0.04 1.89 1.50 3in6A1 ILE 95 HG12 0.00 -0.07 -0.11 -0.04 1.49 1.27 3in6A1 ILE 95 HG13 0.01 0.08 -0.05 -0.04 1.21 1.21 3in6A1 ILE 95 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.69 3in6A1 ILE 95 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 3in6A1 ARG 96 H 0.02 0.59 0.28 -0.55 8.46 8.79 3in6A1 ARG 96 HA -0.08 0.36 1.09 -0.75 4.34 4.95 3in6A1 ARG 96 HB2 0.05 0.02 0.09 -0.04 1.90 2.02 3in6A1 ARG 96 HB3 -0.27 -0.06 -0.03 -0.04 1.80 1.39 3in6A1 ARG 96 HG2 -0.09 0.05 -0.05 -0.04 1.67 1.54 3in6A1 ARG 96 HG3 -0.02 -0.05 -0.33 -0.04 1.67 1.23 3in6A1 ARG 96 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.04 3in6A1 ARG 96 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 3in6A1 VAL 97 H -0.09 0.71 0.18 -0.55 8.24 8.50 3in6A1 VAL 97 HA 0.06 0.21 1.15 -0.75 4.13 4.79 3in6A1 VAL 97 HB 0.04 -0.08 0.12 -0.04 2.12 2.15 3in6A1 VAL 97 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 3in6A1 VAL 97 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.70 3in6A1 TYR 98 H 0.30 0.72 0.35 -0.55 8.29 9.11 3in6A1 TYR 98 HA -0.00 0.12 0.89 -0.75 4.56 4.81 3in6A1 TYR 98 HB2 0.02 -0.07 0.17 -0.04 3.06 3.14 3in6A1 TYR 98 HB3 0.01 0.06 0.06 -0.04 2.98 3.06 3in6A1 TYR 98 HD2 0.01 0.10 -0.10 -0.04 7.15 7.11 3in6A1 TYR 98 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 3in6A1 VAL 99 H 0.06 0.65 0.40 -0.55 8.24 8.80 3in6A1 VAL 99 HA 0.12 0.25 1.18 -0.75 4.13 4.93 3in6A1 VAL 99 HB 0.19 -0.00 -0.08 -0.04 2.12 2.18 3in6A1 VAL 99 HG13 0.10 0.01 -0.42 -0.04 0.97 0.62 3in6A1 VAL 99 HG23 -0.29 -0.01 -0.27 -0.04 0.95 0.34 3in6A1 GLU 100 H 0.18 0.56 0.36 -0.55 8.60 9.16 3in6A1 GLU 100 HA 0.12 0.33 0.97 -0.75 4.29 4.96 3in6A1 GLU 100 HB2 0.08 -0.06 0.10 -0.04 2.09 2.17 3in6A1 GLU 100 HB3 0.06 0.08 0.05 -0.04 1.99 2.14 3in6A1 GLU 100 HG2 0.06 0.06 0.04 -0.04 2.34 2.46 3in6A1 GLU 100 HG3 0.08 -0.08 -0.34 -0.04 2.34 1.95 3in6A1 LEU 101 H 0.10 0.70 0.32 -0.55 8.37 8.93 3in6A1 LEU 101 HA -0.16 0.01 0.56 -0.75 4.35 4.00 3in6A1 LEU 101 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 3in6A1 LEU 101 HB3 -0.05 0.05 0.15 -0.04 1.64 1.75 3in6A1 LEU 101 HG -0.16 -0.03 -0.31 -0.04 1.64 1.09 3in6A1 LEU 101 HD13 -0.54 0.02 -0.05 -0.04 0.93 0.32 3in6A1 LEU 101 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 3in6A1 SER 102 H -0.15 0.68 0.57 -0.55 8.46 9.01 3in6A1 SER 102 HA -0.03 0.17 0.88 -0.75 4.49 4.76 3in6A1 SER 102 HB2 -0.08 0.01 -0.01 -0.04 3.95 3.83 3in6A1 SER 102 HB3 -0.03 -0.07 -0.02 -0.04 3.93 3.77 3in6A1 ALA 103 H -0.17 0.42 0.36 -0.55 8.40 8.46 3in6A1 ALA 103 HA -0.05 0.16 0.69 -0.75 4.34 4.40 3in6A1 ALA 103 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.27 3in6A1 ASP 104 H -0.01 0.26 0.09 -0.55 8.40 8.19 3in6A1 ASP 104 HA 0.01 0.18 0.81 -0.75 4.63 4.87 3in6A1 ASP 104 HB2 0.02 0.03 -0.05 -0.04 2.71 2.67 3in6A1 ASP 104 HB3 0.03 -0.00 0.17 -0.04 2.70 2.86 3in6A1 LEU 105 H 0.06 0.74 0.27 -0.55 8.37 8.90 3in6A1 LEU 105 HA 0.02 0.21 1.09 -0.75 4.35 4.92 3in6A1 LEU 105 HB2 0.14 -0.02 0.04 -0.04 1.64 1.76 3in6A1 LEU 105 HB3 0.06 0.01 0.14 -0.04 1.64 1.81 3in6A1 LEU 105 HG 0.04 -0.11 -0.34 -0.04 1.64 1.19 3in6A1 LEU 105 HD13 0.17 0.01 -0.05 -0.04 0.93 1.01 3in6A1 LEU 105 HD23 0.03 0.06 -0.04 -0.04 0.89 0.90 3in6A1 GLN 106 H -0.08 0.13 0.23 -0.55 8.47 8.20 3in6A1 GLN 106 HA -0.26 0.23 0.84 -0.75 4.36 4.41 3in6A1 GLN 106 HB2 -0.14 -0.04 0.10 -0.04 2.15 2.03 3in6A1 GLN 106 HB3 -0.26 0.01 0.12 -0.04 2.02 1.86 3in6A1 GLN 106 HG2 -0.05 -0.02 0.03 -0.04 2.40 2.32 3in6A1 GLN 106 HG3 -0.02 0.18 0.04 -0.04 2.39 2.55 3in6A1 GLN 106 HE21 0.04 -0.09 -0.15 -0.04 6.97 6.73 3in6A1 GLN 106 HE22 0.03 0.60 0.17 -0.04 7.69 8.46 3in6A1 GLU 107 H -0.17 0.16 0.14 -0.55 8.60 8.17 3in6A1 GLU 107 HA -0.48 0.16 0.50 -0.75 4.29 3.73 3in6A1 GLU 107 HB2 -0.11 -0.06 0.12 -0.04 2.09 2.00 3in6A1 GLU 107 HB3 -0.26 0.18 -0.11 -0.04 1.99 1.76 3in6A1 GLU 107 HG2 -0.12 -0.10 -0.08 -0.04 2.34 2.00 3in6A1 GLU 107 HG3 -0.06 -0.01 -0.21 -0.04 2.34 2.01 3in6A1 GLY 108 H 0.03 0.19 0.11 -0.55 8.43 8.22 3in6A1 GLY 108 HA2 0.01 0.10 0.33 -0.51 4.01 3.94 3in6A1 GLY 108 HA3 0.04 0.19 0.77 -0.51 4.01 4.50 3in6A1 GLU 109 H -0.05 0.21 0.13 -0.55 8.60 8.34 3in6A1 GLU 109 HA -0.01 0.09 0.34 -0.75 4.29 3.96 3in6A1 GLU 109 HB2 -0.14 0.08 0.02 -0.04 2.09 2.01 3in6A1 GLU 109 HB3 -0.11 0.04 0.12 -0.04 1.99 2.00 3in6A1 GLU 109 HG2 -0.30 -0.06 0.12 -0.04 2.34 2.06 3in6A1 GLU 109 HG3 -0.73 0.01 -0.03 -0.04 2.34 1.56 3in6A1 TYR 110 H -0.08 0.10 -0.18 -0.55 8.29 7.57 3in6A1 TYR 110 HA 0.04 0.12 0.32 -0.75 4.56 4.29 3in6A1 TYR 110 HB2 0.08 -0.03 -0.05 -0.04 3.06 3.01 3in6A1 TYR 110 HB3 0.06 0.07 -0.15 -0.04 2.98 2.92 3in6A1 TYR 110 HD2 0.03 0.01 -0.06 -0.04 7.15 7.10 3in6A1 TYR 110 HE2 0.02 0.05 -0.06 -0.04 6.85 6.81 3in6A1 PHE 111 H 0.32 0.10 -0.45 -0.55 8.34 7.76 3in6A1 PHE 111 HA 0.08 0.07 0.23 -0.75 4.62 4.25 3in6A1 PHE 111 HB2 0.06 -0.01 -0.32 -0.04 3.15 2.85 3in6A1 PHE 111 HB3 0.05 -0.01 -0.29 -0.04 3.06 2.76 3in6A1 PHE 111 HD2 0.03 -0.02 -0.27 -0.04 7.28 6.98 3in6A1 PHE 111 HE2 0.02 0.02 -0.15 -0.04 7.38 7.23 3in6A1 PHE 111 HZ 0.02 0.06 -0.03 -0.04 7.32 7.33 3in6A1 ASP 112 H 0.21 0.54 -0.22 -0.55 8.40 8.39 3in6A1 ASP 112 HA 0.06 0.04 0.35 -0.75 4.63 4.33 3in6A1 ASP 112 HB2 0.06 0.06 0.07 -0.04 2.71 2.86 3in6A1 ASP 112 HB3 0.05 -0.00 -0.04 -0.04 2.70 2.66 3in6A1 ARG 113 H 0.05 0.55 -0.21 -0.55 8.46 8.30 3in6A1 ARG 113 HA 0.01 0.01 0.39 -0.75 4.34 3.99 3in6A1 ARG 113 HB2 0.04 0.04 0.10 -0.04 1.90 2.03 3in6A1 ARG 113 HB3 0.09 0.08 0.15 -0.04 1.80 2.08 3in6A1 ARG 113 HG2 0.06 -0.02 -0.08 -0.04 1.67 1.60 3in6A1 ARG 113 HG3 0.04 0.02 -0.24 -0.04 1.67 1.44 3in6A1 ARG 113 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 3in6A1 ARG 113 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 3in6A1 ILE 114 H 0.01 0.63 -0.11 -0.55 8.25 8.24 3in6A1 ILE 114 HA -0.01 0.05 0.25 -0.75 4.18 3.72 3in6A1 ILE 114 HB 0.02 0.02 -0.06 -0.04 1.89 1.83 3in6A1 ILE 114 HG12 0.03 -0.07 -0.37 -0.04 1.49 1.04 3in6A1 ILE 114 HG13 0.00 -0.05 -0.06 -0.04 1.21 1.07 3in6A1 ILE 114 HG23 -0.13 0.02 -0.16 -0.04 0.93 0.62 3in6A1 ILE 114 HD13 0.03 0.05 -0.28 -0.04 0.88 0.65 3in6A1 LYS 115 H -0.16 0.42 -0.45 -0.55 8.42 7.68 3in6A1 LYS 115 HA -0.17 0.01 0.41 -0.75 4.32 3.82 3in6A1 LYS 115 HB2 -0.43 0.07 0.05 -0.04 1.87 1.51 3in6A1 LYS 115 HB3 -0.12 0.09 0.13 -0.04 1.79 1.85 3in6A1 LYS 116 H -0.05 0.51 -0.08 -0.55 8.42 8.24 3in6A1 LYS 116 HA -0.02 -0.01 0.37 -0.75 4.32 3.90 3in6A1 LYS 116 HB2 -0.01 0.17 0.15 -0.04 1.87 2.14 3in6A1 LYS 116 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 3in6A1 ARG 117 H -0.02 0.35 -0.27 -0.55 8.46 7.96 3in6A1 ARG 117 HA -0.01 0.03 0.36 -0.75 4.34 3.96 3in6A1 ARG 117 HB2 -0.01 -0.01 0.02 -0.04 1.90 1.87 3in6A1 ARG 117 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 3in6A1 ARG 117 HG2 0.01 -0.05 -0.28 -0.04 1.67 1.31 3in6A1 ARG 117 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.60 3in6A1 ARG 117 HD2 0.01 -0.10 -0.26 -0.04 3.22 2.83 3in6A1 ARG 117 HD3 -0.00 0.07 -0.04 -0.04 3.22 3.21 3in6A1 LEU 118 H -0.03 0.57 -0.12 -0.55 8.37 8.24 3in6A1 LEU 118 HA -0.01 -0.07 0.29 -0.75 4.35 3.80 3in6A1 LEU 118 HB2 -0.03 -0.03 0.09 -0.04 1.64 1.63 3in6A1 LEU 118 HB3 -0.06 0.12 0.11 -0.04 1.64 1.76 3in6A1 LEU 118 HG -0.09 0.08 -0.24 -0.04 1.64 1.35 3in6A1 LEU 118 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.57 3in6A1 LEU 118 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 3in6A1 ASP 119 H -0.04 0.53 -0.33 -0.55 8.40 8.01 3in6A1 ASP 119 HA -0.03 0.00 0.42 -0.75 4.63 4.27 3in6A1 ASP 119 HB2 -0.02 0.23 0.14 -0.04 2.71 3.01 3in6A1 ASP 119 HB3 -0.02 -0.10 0.04 -0.04 2.70 2.58 3in6A1 ASN 120 H -0.02 0.48 -0.33 -0.55 8.53 8.12 3in6A1 ASN 120 HA -0.02 0.07 0.64 -0.75 4.76 4.69 3in6A1 ASN 120 HB2 -0.02 0.14 0.16 -0.04 2.88 3.13 3in6A1 ASN 120 HB3 -0.02 -0.09 0.21 -0.04 2.79 2.85 3in6A1 ASN 120 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.88 3in6A1 ASN 120 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.71 3in6A1 THR 121 H -0.03 0.41 -0.49 -0.55 8.28 7.63 3in6A1 THR 121 HA -0.03 0.20 0.93 -0.75 4.39 4.74 3in6A1 THR 121 HB 0.01 0.07 0.01 -0.04 4.32 4.37 3in6A1 THR 121 HG23 0.10 -0.09 0.11 -0.04 1.22 1.30 3in6A1 THR 122 H -0.17 0.19 0.18 -0.55 8.28 7.94 3in6A1 THR 122 HA -0.14 0.13 0.55 -0.75 4.39 4.18 3in6A1 THR 122 HB -0.72 -0.02 0.08 -0.04 4.32 3.61 3in6A1 THR 122 HG23 -0.19 0.00 0.05 -0.04 1.22 1.04 3in6A1 TYR 123 H -0.18 0.08 -0.21 -0.55 8.29 7.42 3in6A1 TYR 123 HA 0.20 0.11 0.60 -0.75 4.56 4.72 3in6A1 TYR 123 HB2 -0.45 0.07 0.03 -0.04 3.06 2.67 3in6A1 TYR 123 HB3 -0.94 0.00 0.13 -0.04 2.98 2.13 3in6A1 TYR 123 HD2 -0.21 0.04 0.00 -0.04 7.15 6.94 3in6A1 TYR 123 HE2 -0.00 0.03 0.00 -0.04 6.85 6.84 3in6A1 LYS 124 H -0.03 0.37 -0.68 -0.55 8.42 7.53 3in6A1 LYS 124 HA -0.04 0.14 0.26 -0.75 4.32 3.93 3in6A1 LYS 124 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.85 3in6A1 LYS 124 HB3 -0.03 0.21 0.21 -0.04 1.79 2.13 3in6A1 ASN 125 H -0.01 0.10 -0.28 -0.55 8.53 7.79 3in6A1 ASN 125 HA -0.06 0.10 0.43 -0.75 4.76 4.47 3in6A1 ASN 125 HB2 -0.16 -0.00 0.00 -0.04 2.88 2.68 3in6A1 ASN 125 HB3 -0.16 -0.03 0.06 -0.04 2.79 2.62 3in6A1 ASN 125 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.93 3in6A1 ASN 125 HD22 -0.09 -0.02 0.01 -0.04 7.74 7.60 3in6A1 PHE 126 H 0.16 0.34 -0.38 -0.55 8.34 7.92 3in6A1 PHE 126 HA 0.01 0.06 0.61 -0.75 4.62 4.54 3in6A1 PHE 126 HB2 -0.43 0.12 0.12 -0.04 3.15 2.92 3in6A1 PHE 126 HB3 0.06 0.02 -0.02 -0.04 3.06 3.08 3in6A1 PHE 126 HD2 0.10 0.02 0.03 -0.04 7.28 7.40 3in6A1 PHE 126 HE2 0.13 -0.01 -0.01 -0.04 7.38 7.46 3in6A1 PHE 126 HZ 0.14 -0.03 -0.01 -0.04 7.32 7.38 3in6A1 PRO 127 HA 0.05 0.08 0.45 -0.51 4.44 4.50 3in6A1 PRO 127 HB2 0.07 0.03 -0.11 -0.04 2.28 2.23 3in6A1 PRO 127 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 3in6A1 PRO 127 HG2 0.10 0.01 0.10 -0.04 2.03 2.20 3in6A1 PRO 127 HG3 0.04 0.00 0.09 -0.04 2.03 2.12 3in6A1 PRO 127 HD2 0.15 0.01 0.26 -0.04 3.68 4.05 3in6A1 PRO 127 HD3 -0.01 0.25 0.27 -0.04 3.65 4.12 3in6A1 LEU 128 H 0.06 0.13 0.12 -0.55 8.37 8.13 3in6A1 LEU 128 HA 0.12 0.06 0.51 -0.75 4.35 4.29 3in6A1 LEU 128 HB2 -0.05 0.06 0.07 -0.04 1.64 1.68 3in6A1 LEU 128 HB3 0.02 -0.02 0.15 -0.04 1.64 1.74 3in6A1 LEU 128 HG -0.01 -0.02 -0.29 -0.04 1.64 1.28 3in6A1 LEU 128 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 3in6A1 LEU 128 HD23 -0.81 -0.01 -0.11 -0.04 0.89 -0.08 3in6A1 LYS 129 H 0.10 0.51 0.40 -0.55 8.42 8.88 3in6A1 LYS 129 HA 0.07 0.06 0.60 -0.75 4.32 4.30 3in6A1 LYS 129 HB2 -0.05 0.12 0.09 -0.04 1.87 1.99 3in6A1 LYS 129 HB3 -0.07 -0.09 0.01 -0.04 1.79 1.60 3in6A1 LYS 129 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.36 3in6A1 LYS 129 HG3 0.08 0.17 0.03 -0.04 1.46 1.70 3in6A1 LYS 129 HD2 -0.03 -0.08 -0.03 -0.04 1.69 1.50 3in6A1 LYS 129 HD3 0.03 -0.03 0.01 -0.04 1.68 1.64 3in6A1 LYS 129 HE2 0.04 0.23 -0.01 -0.04 2.99 3.21 3in6A1 LYS 129 HE3 -0.10 -0.05 -0.19 -0.04 2.99 2.61 3in6A1 ASN 130 H 0.06 0.35 0.20 -0.55 8.53 8.59 3in6A1 ASN 130 HA 0.14 0.24 0.61 -0.75 4.76 4.99 3in6A1 ASN 130 HB2 -0.02 -0.09 -0.15 -0.04 2.88 2.57 3in6A1 ASN 130 HB3 0.06 -0.01 -0.09 -0.04 2.79 2.70 3in6A1 ASN 130 HD21 -0.12 -0.03 -0.13 -0.04 7.03 6.71 3in6A1 ASN 130 HD22 0.05 -0.02 -0.12 -0.04 7.74 7.61 3in6A1 CYS 131 H 0.21 0.77 0.27 -0.55 8.50 9.21 3in6A1 CYS 131 HA 0.08 0.24 0.90 -0.75 4.58 5.04 3in6A1 CYS 131 HB2 0.20 0.02 -0.05 -0.04 2.97 3.10 3in6A1 CYS 131 HB3 0.26 -0.09 0.05 -0.04 2.97 3.15 3in6A1 LEU 132 H 0.04 0.70 0.20 -0.55 8.37 8.77 3in6A1 LEU 132 HA -0.13 0.20 0.99 -0.75 4.35 4.66 3in6A1 LEU 132 HB2 0.01 -0.01 0.04 -0.04 1.64 1.63 3in6A1 LEU 132 HB3 -0.52 0.04 -0.05 -0.04 1.64 1.06 3in6A1 LEU 132 HG 0.06 -0.01 -0.20 -0.04 1.64 1.45 3in6A1 LEU 132 HD13 0.19 -0.00 -0.16 -0.04 0.93 0.91 3in6A1 LEU 132 HD23 0.12 0.01 -0.10 -0.04 0.89 0.87 3in6A1 VAL 133 H -0.28 0.80 0.37 -0.55 8.24 8.57 3in6A1 VAL 133 HA -0.23 0.23 1.05 -0.75 4.13 4.42 3in6A1 VAL 133 HB -0.24 -0.12 0.18 -0.04 2.12 1.90 3in6A1 VAL 133 HG13 -0.50 0.02 -0.10 -0.04 0.97 0.34 3in6A1 VAL 133 HG23 -0.33 0.00 -0.20 -0.04 0.95 0.38 3in6A1 PHE 134 H 0.10 0.97 0.41 -0.55 8.34 9.27 3in6A1 PHE 134 HA 0.01 0.13 1.18 -0.75 4.62 5.18 3in6A1 PHE 134 HB2 0.08 -0.02 0.02 -0.04 3.15 3.19 3in6A1 PHE 134 HB3 0.09 0.04 -0.11 -0.04 3.06 3.03 3in6A1 PHE 134 HD2 0.08 0.10 -0.36 -0.04 7.28 7.06 3in6A1 PHE 134 HE2 0.09 -0.01 -0.25 -0.04 7.38 7.17 3in6A1 PHE 134 HZ 0.03 -0.03 -0.21 -0.04 7.32 7.07 3in6A1 LYS 135 H 0.16 0.68 0.39 -0.55 8.42 9.10 3in6A1 LYS 135 HA 0.08 0.34 1.01 -0.75 4.32 5.00 3in6A1 LYS 135 HB2 0.05 -0.06 0.10 -0.04 1.87 1.91 3in6A1 LYS 135 HB3 0.07 -0.00 0.17 -0.04 1.79 1.99 3in6A1 LYS 135 HG2 0.06 0.10 -0.35 -0.04 1.46 1.23 3in6A1 LYS 135 HG3 0.05 0.02 0.10 -0.04 1.46 1.59 3in6A1 LYS 135 HD2 0.04 -0.05 0.00 -0.04 1.69 1.63 3in6A1 LYS 135 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 3in6A1 LYS 135 HE2 0.04 0.07 -0.05 -0.04 2.99 3.01 3in6A1 LYS 135 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3in6A1 ILE 136 H 0.07 0.56 0.14 -0.55 8.25 8.47 3in6A1 ILE 136 HA 0.09 0.09 0.56 -0.75 4.18 4.17 3in6A1 ILE 136 HB 0.05 0.03 0.04 -0.04 1.89 1.97 3in6A1 ILE 136 HG12 0.04 -0.02 -0.29 -0.04 1.49 1.18 3in6A1 ILE 136 HG13 0.06 -0.04 -0.54 -0.04 1.21 0.65 3in6A1 ILE 136 HG23 0.06 0.00 -0.26 -0.04 0.93 0.69 3in6A1 ILE 136 HD13 0.01 0.01 -0.39 -0.04 0.88 0.47 3in6A1 VAL 137 H 0.10 0.76 0.44 -0.55 8.24 9.00 3in6A1 VAL 137 HA 0.05 0.13 0.76 -0.75 4.13 4.32 3in6A1 VAL 137 HB 0.10 0.07 -0.07 -0.04 2.12 2.17 3in6A1 VAL 137 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 3in6A1 VAL 137 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.80 3in6A1 LYS 138 H 0.13 0.36 0.28 -0.55 8.42 8.63 3in6A1 LYS 138 HA 0.04 0.10 0.51 -0.75 4.32 4.22 3in6A1 LYS 138 HB2 -0.05 0.17 -0.14 -0.04 1.87 1.81 3in6A1 LYS 138 HB3 -0.09 -0.09 -0.07 -0.04 1.79 1.51 3in6A1 LYS 138 HG2 -0.03 0.00 -0.23 -0.04 1.46 1.16 3in6A1 LYS 138 HG3 -0.03 0.03 0.07 -0.04 1.46 1.49 3in6A1 LYS 138 HD2 -0.14 -0.00 -0.05 -0.04 1.69 1.45 3in6A1 LYS 138 HD3 -0.16 0.01 -0.04 -0.04 1.68 1.46 3in6A1 LYS 138 HE2 -0.83 -0.03 -0.10 -0.04 2.99 2.00 3in6A1 LYS 138 HE3 -0.87 -0.00 -0.13 -0.04 2.99 1.95 3in6A1 ILE 139 H 0.06 0.26 0.17 -0.55 8.25 8.19 3in6A1 ILE 139 HA 0.16 0.27 1.08 -0.75 4.18 4.94 3in6A1 ILE 139 HB 0.04 -0.05 0.09 -0.04 1.89 1.93 3in6A1 ILE 139 HG12 0.05 0.04 -0.03 -0.04 1.49 1.51 3in6A1 ILE 139 HG13 0.06 -0.11 -0.38 -0.04 1.21 0.73 3in6A1 ILE 139 HG23 0.03 0.03 -0.15 -0.04 0.93 0.81 3in6A1 ILE 139 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 3in6A1 LEU 140 H 0.17 0.61 0.33 -0.55 8.37 8.94 3in6A1 LEU 140 HA 0.07 0.20 1.03 -0.75 4.35 4.90 3in6A1 LEU 140 HB2 0.25 -0.02 0.03 -0.04 1.64 1.86 3in6A1 LEU 140 HB3 0.10 0.08 0.05 -0.04 1.64 1.83 3in6A1 LEU 140 HG 0.07 -0.10 -0.34 -0.04 1.64 1.23 3in6A1 LEU 140 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 3in6A1 LEU 140 HD23 0.03 0.03 0.03 -0.04 0.89 0.94 3in6A1 PRO 141 HA 0.02 0.12 0.58 -0.51 4.44 4.65 3in6A1 PRO 141 HB2 0.03 0.05 -0.13 -0.04 2.28 2.18 3in6A1 PRO 141 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 3in6A1 PRO 141 HG2 0.04 0.04 0.02 -0.04 2.03 2.10 3in6A1 PRO 141 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 3in6A1 PRO 141 HD2 0.05 0.07 0.12 -0.04 3.68 3.89 3in6A1 PRO 141 HD3 0.04 0.18 0.21 -0.04 3.65 4.04 3in6A1 VAL 142 H 0.01 0.15 0.04 -0.55 8.24 7.89 3in6A1 VAL 142 HA 0.01 0.11 0.22 -0.75 4.13 3.72 3in6A1 VAL 142 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 3in6A1 VAL 142 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 3in6A1 VAL 142 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.73 3in6A1 SER 143 H 0.02 0.18 -0.07 -0.55 8.46 8.04 3in6A1 SER 143 HA 0.03 0.20 0.71 -0.75 4.49 4.67 3in6A1 SER 143 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 3in6A1 SER 143 HB3 0.01 0.07 -0.16 -0.04 3.93 3.80 3in6A1 LEU 144 H 0.03 0.18 0.01 -0.55 8.37 8.04 3in6A1 LEU 144 HA 0.03 0.23 0.72 -0.75 4.35 4.58 3in6A1 LEU 144 HB2 0.03 -0.02 0.05 -0.04 1.64 1.67 3in6A1 LEU 144 HB3 0.03 0.00 0.15 -0.04 1.64 1.78 3in6A1 LEU 144 HG 0.04 0.01 -0.28 -0.04 1.64 1.37 3in6A1 LEU 144 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 3in6A1 LEU 144 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 3in6A1 LEU 145 H 0.02 0.07 -0.33 -0.55 8.37 7.58 3in6A1 LEU 145 HA 0.01 0.02 0.41 -0.75 4.35 4.04 3in6A1 LEU 145 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 3in6A1 LEU 145 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 3in6A1 LEU 145 HG 0.01 -0.03 -0.14 -0.04 1.64 1.43 3in6A1 LEU 145 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 3in6A1 LEU 145 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 3in6A1 ARG 146 H 0.01 0.11 0.10 -0.55 8.46 8.13 3in6A1 ARG 146 HA 0.01 0.24 0.63 -0.75 4.34 4.46