============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 13 1.000 2.014 10.863 15.992 -99.200 -91.000 PHE 31 1.000 9.266 7.320 9.543 -99.200 -91.000 HIS 38 0.900 6.520 17.580 3.336 -99.200 -91.000 TRP 46 1.040 14.626 16.995 -0.292 -99.200 -91.000 TRP6 46 1.020 15.824 15.712 -1.872 -99.200 -91.000 HIS 48 0.900 8.811 9.113 4.080 -99.200 -91.000 TYR 50 0.840 3.609 8.771 10.085 -99.200 -91.000 TYR 64 0.840 2.992 10.142 30.849 -99.200 -91.000 PHE 67 1.000 8.205 7.366 18.643 -99.200 -91.000 HIS 86 0.900 8.439 16.346 22.738 -99.200 -91.000 HIS 87 0.900 8.786 23.283 15.217 -99.200 -91.000 TYR 98 0.840 20.215 17.055 16.342 -99.200 -91.000 PHE 107 1.000 27.292 15.585 19.986 -99.200 -91.000 PHE 117 1.000 25.900 7.557 10.322 -99.200 -91.000 TYR 120 0.840 23.896 15.088 18.526 -99.200 -91.000 PHE 133 1.000 23.816 12.792 28.891 -99.200 -91.000 PHE 144 1.000 18.935 4.434 18.008 -99.200 -91.000 TYR 152 0.840 0.932 15.635 32.628 -99.200 -91.000 PHE 160 1.000 22.798 3.806 21.024 -99.200 -91.000 PHE 164 1.000 20.449 15.661 29.591 -99.200 -91.000 TYR 175 0.840 4.476 20.910 15.724 -99.200 -91.000 PHE 176 1.000 7.617 12.525 19.432 -99.200 -91.000 PHE 178 1.000 6.721 8.870 14.715 -99.200 -91.000 TYR 181 0.840 14.295 18.575 9.130 -99.200 -91.000 TYR 188 0.840 35.124 16.116 6.436 -99.200 -91.000 PHE 202 1.000 16.932 22.320 1.180 -99.200 -91.000 PHE 206 1.000 20.030 16.110 1.671 -99.200 -91.000 TYR 223 0.840 2.257 9.781 20.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1tA1 SER 6 HA -0.02 -0.09 0.22 -0.75 4.49 3.84 1j1tA1 SER 6 HB2 -0.03 0.06 0.00 -0.04 3.95 3.94 1j1tA1 SER 6 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 1j1tA1 THR 7 H -0.02 0.03 0.09 -0.55 8.28 7.83 1j1tA1 THR 7 HA -0.02 0.08 0.57 -0.75 4.39 4.27 1j1tA1 THR 7 HB -0.01 0.14 0.10 -0.04 4.32 4.52 1j1tA1 THR 7 HG23 -0.01 -0.04 -0.03 -0.04 1.22 1.10 1j1tA1 ILE 8 H -0.02 0.55 0.42 -0.55 8.25 8.65 1j1tA1 ILE 8 HA -0.02 0.07 0.42 -0.75 4.18 3.90 1j1tA1 ILE 8 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 1j1tA1 ILE 8 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.43 1j1tA1 ILE 8 HG13 -0.01 0.01 -0.20 -0.04 1.21 0.97 1j1tA1 ILE 8 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.79 1j1tA1 ILE 8 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.68 1j1tA1 PRO 9 HA 0.02 0.09 0.46 -0.51 4.44 4.49 1j1tA1 PRO 9 HB2 0.08 -0.15 0.07 -0.04 2.28 2.24 1j1tA1 PRO 9 HB3 0.03 0.13 0.18 -0.04 2.02 2.33 1j1tA1 PRO 9 HG2 0.04 -0.12 0.01 -0.04 2.03 1.92 1j1tA1 PRO 9 HG3 0.04 0.02 -0.05 -0.04 2.03 2.00 1j1tA1 PRO 9 HD2 -0.01 0.02 0.15 -0.04 3.68 3.79 1j1tA1 PRO 9 HD3 -0.02 0.48 0.19 -0.04 3.65 4.26 1j1tA1 SER 10 H 0.03 0.21 0.20 -0.55 8.46 8.35 1j1tA1 SER 10 HA 0.02 0.12 0.45 -0.75 4.49 4.33 1j1tA1 SER 10 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1j1tA1 SER 10 HB3 0.02 0.09 0.14 -0.04 3.93 4.14 1j1tA1 SER 11 H 0.09 0.14 -0.18 -0.55 8.46 7.96 1j1tA1 SER 11 HA 0.10 0.03 0.34 -0.75 4.49 4.20 1j1tA1 SER 11 HB2 0.21 0.01 -0.00 -0.04 3.95 4.13 1j1tA1 SER 11 HB3 0.16 0.06 0.06 -0.04 3.93 4.18 1j1tA1 ILE 12 H 0.07 0.26 -0.53 -0.55 8.25 7.50 1j1tA1 ILE 12 HA 0.02 0.08 0.63 -0.75 4.18 4.16 1j1tA1 ILE 12 HB -0.09 0.13 0.05 -0.04 1.89 1.93 1j1tA1 ILE 12 HG12 -0.51 0.01 -0.14 -0.04 1.49 0.80 1j1tA1 ILE 12 HG13 0.07 -0.13 -0.16 -0.04 1.21 0.94 1j1tA1 ILE 12 HG23 -0.77 0.01 -0.22 -0.04 0.93 -0.08 1j1tA1 ILE 12 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.73 1j1tA1 THR 13 H -0.03 0.40 0.04 -0.55 8.28 8.14 1j1tA1 THR 13 HA -0.00 0.06 0.31 -0.75 4.39 4.00 1j1tA1 THR 13 HB 0.01 0.00 0.01 -0.04 4.32 4.30 1j1tA1 THR 13 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1j1tA1 SER 14 H 0.03 0.54 -0.11 -0.55 8.46 8.38 1j1tA1 SER 14 HA 0.03 0.16 0.68 -0.75 4.49 4.61 1j1tA1 SER 14 HB2 0.02 -0.00 0.09 -0.04 3.95 4.02 1j1tA1 SER 14 HB3 0.02 -0.07 0.09 -0.04 3.93 3.93 1j1tA1 GLY 15 H 0.06 0.19 -0.35 -0.55 8.43 7.77 1j1tA1 GLY 15 HA2 0.09 0.33 0.39 -0.51 4.01 4.32 1j1tA1 GLY 15 HA3 0.06 0.10 0.59 -0.51 4.01 4.25 1j1tA1 SER 16 H 0.05 0.04 -0.19 -0.55 8.46 7.82 1j1tA1 SER 16 HA 0.02 0.10 0.35 -0.75 4.49 4.21 1j1tA1 SER 16 HB2 0.03 0.02 0.02 -0.04 3.95 3.97 1j1tA1 SER 16 HB3 0.03 0.01 -0.00 -0.04 3.93 3.93 1j1tA1 ILE 17 H 0.05 0.22 -0.08 -0.55 8.25 7.89 1j1tA1 ILE 17 HA -0.09 0.24 0.99 -0.75 4.18 4.57 1j1tA1 ILE 17 HB -0.07 -0.03 0.01 -0.04 1.89 1.76 1j1tA1 ILE 17 HG12 -0.01 0.11 -0.07 -0.04 1.49 1.48 1j1tA1 ILE 17 HG13 0.03 -0.10 -0.31 -0.04 1.21 0.79 1j1tA1 ILE 17 HG23 -0.54 -0.01 -0.16 -0.04 0.93 0.18 1j1tA1 ILE 17 HD13 0.16 -0.02 -0.06 -0.04 0.88 0.92 1j1tA1 PHE 18 H 0.15 0.24 0.13 -0.55 8.34 8.31 1j1tA1 PHE 18 HA 0.02 0.25 0.88 -0.75 4.62 5.02 1j1tA1 PHE 18 HB2 -0.11 0.03 0.09 -0.04 3.15 3.12 1j1tA1 PHE 18 HB3 0.05 0.01 -0.10 -0.04 3.06 2.98 1j1tA1 PHE 18 HD2 -0.02 0.00 -0.46 -0.04 7.28 6.76 1j1tA1 PHE 18 HE2 -0.15 0.00 -0.25 -0.04 7.38 6.94 1j1tA1 PHE 18 HZ -1.38 -0.01 -0.19 -0.04 7.32 5.71 1j1tA1 ASP 19 H 0.15 0.72 0.36 -0.55 8.40 9.08 1j1tA1 ASP 19 HA 0.08 0.15 0.78 -0.75 4.63 4.89 1j1tA1 ASP 19 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1j1tA1 ASP 19 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1j1tA1 LEU 20 H 0.03 0.15 0.15 -0.55 8.37 8.15 1j1tA1 LEU 20 HA -0.21 0.18 0.82 -0.75 4.35 4.39 1j1tA1 LEU 20 HB2 0.00 0.03 -0.00 -0.04 1.64 1.64 1j1tA1 LEU 20 HB3 -0.05 -0.04 0.08 -0.04 1.64 1.59 1j1tA1 LEU 20 HG -0.18 -0.14 -0.67 -0.04 1.64 0.61 1j1tA1 LEU 20 HD13 -0.60 0.04 -0.06 -0.04 0.93 0.26 1j1tA1 LEU 20 HD23 -0.07 0.04 -0.05 -0.04 0.89 0.76 1j1tA1 GLU 21 H -0.34 0.71 0.27 -0.55 8.60 8.70 1j1tA1 GLU 21 HA -0.60 0.09 0.79 -0.75 4.29 3.82 1j1tA1 GLU 21 HB2 -0.30 -0.06 0.11 -0.04 2.09 1.80 1j1tA1 GLU 21 HB3 -0.55 -0.03 -0.08 -0.04 1.99 1.29 1j1tA1 GLU 21 HG2 -0.19 0.02 -0.18 -0.04 2.34 1.95 1j1tA1 GLU 21 HG3 -0.19 0.04 -0.35 -0.04 2.34 1.81 1j1tA1 GLY 22 H -0.43 0.11 -0.00 -0.55 8.43 7.56 1j1tA1 GLY 22 HA2 -0.11 0.04 0.39 -0.51 4.01 3.81 1j1tA1 GLY 22 HA3 -0.12 0.19 0.91 -0.51 4.01 4.47 1j1tA1 ASP 23 H -0.08 0.09 0.12 -0.55 8.40 7.99 1j1tA1 ASP 23 HA -0.06 0.10 0.37 -0.75 4.63 4.29 1j1tA1 ASP 23 HB2 -0.05 0.01 0.09 -0.04 2.71 2.71 1j1tA1 ASP 23 HB3 -0.04 0.02 0.03 -0.04 2.70 2.66 1j1tA1 ASN 24 H -0.12 0.11 -0.14 -0.55 8.53 7.83 1j1tA1 ASN 24 HA -0.07 0.05 0.90 -0.75 4.76 4.89 1j1tA1 ASN 24 HB2 -0.09 0.02 0.06 -0.04 2.88 2.83 1j1tA1 ASN 24 HB3 -0.08 0.02 -0.04 -0.04 2.79 2.65 1j1tA1 ASN 24 HD21 -0.04 0.00 -0.09 -0.04 7.03 6.87 1j1tA1 ASN 24 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.61 1j1tA1 PRO 25 HA -0.05 0.03 0.39 -0.51 4.44 4.30 1j1tA1 PRO 25 HB2 -0.03 0.13 0.01 -0.04 2.28 2.35 1j1tA1 PRO 25 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.98 1j1tA1 PRO 25 HG2 0.03 0.06 -0.10 -0.04 2.03 1.98 1j1tA1 PRO 25 HG3 -0.04 -0.01 0.01 -0.04 2.03 1.95 1j1tA1 PRO 25 HD2 -0.23 0.03 0.29 -0.04 3.68 3.73 1j1tA1 PRO 25 HD3 -0.12 0.08 0.04 -0.04 3.65 3.61 1j1tA1 ASN 26 H -0.02 0.05 0.15 -0.55 8.53 8.15 1j1tA1 ASN 26 HA -0.01 0.20 0.56 -0.75 4.76 4.76 1j1tA1 ASN 26 HB2 -0.02 0.05 0.18 -0.04 2.88 3.05 1j1tA1 ASN 26 HB3 -0.03 0.00 0.12 -0.04 2.79 2.84 1j1tA1 ASN 26 HD21 0.04 0.01 0.05 -0.04 7.03 7.08 1j1tA1 ASN 26 HD22 -0.00 0.03 0.08 -0.04 7.74 7.81 1j1tA1 PRO 27 HA -0.34 0.27 0.53 -0.51 4.44 4.40 1j1tA1 PRO 27 HB2 -0.69 -0.10 -0.03 -0.04 2.28 1.41 1j1tA1 PRO 27 HB3 -1.15 0.09 0.01 -0.04 2.02 0.93 1j1tA1 PRO 27 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 1j1tA1 PRO 27 HG3 -0.69 0.02 -0.02 -0.04 2.03 1.30 1j1tA1 PRO 27 HD2 -0.12 0.06 0.22 -0.04 3.68 3.80 1j1tA1 PRO 27 HD3 -0.24 0.29 0.18 -0.04 3.65 3.84 1j1tA1 LEU 28 H -0.06 0.10 -0.29 -0.55 8.37 7.58 1j1tA1 LEU 28 HA -0.07 0.29 0.73 -0.75 4.35 4.55 1j1tA1 LEU 28 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 1j1tA1 LEU 28 HB3 -0.01 -0.00 0.15 -0.04 1.64 1.73 1j1tA1 LEU 28 HG -0.02 -0.05 -0.23 -0.04 1.64 1.30 1j1tA1 LEU 28 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 1j1tA1 LEU 28 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.80 1j1tA1 VAL 29 H -0.08 0.42 0.32 -0.55 8.24 8.35 1j1tA1 VAL 29 HA -0.04 0.13 0.57 -0.75 4.13 4.03 1j1tA1 VAL 29 HB -0.04 -0.05 0.08 -0.04 2.12 2.07 1j1tA1 VAL 29 HG13 -0.07 0.03 -0.04 -0.04 0.97 0.86 1j1tA1 VAL 29 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 1j1tA1 ASP 30 H -0.04 0.40 0.04 -0.55 8.40 8.25 1j1tA1 ASP 30 HA -0.02 0.12 0.35 -0.75 4.63 4.33 1j1tA1 ASP 30 HB2 -0.02 -0.05 0.16 -0.04 2.71 2.76 1j1tA1 ASP 30 HB3 -0.02 0.25 0.03 -0.04 2.70 2.92 1j1tA1 ASP 31 H -0.02 0.19 0.13 -0.55 8.40 8.16 1j1tA1 ASP 31 HA -0.01 0.11 0.38 -0.75 4.63 4.35 1j1tA1 ASP 31 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1j1tA1 ASP 31 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 1j1tA1 SER 32 H -0.02 0.01 -0.48 -0.55 8.46 7.43 1j1tA1 SER 32 HA -0.02 0.10 1.13 -0.75 4.49 4.94 1j1tA1 SER 32 HB2 -0.02 -0.03 0.00 -0.04 3.95 3.85 1j1tA1 SER 32 HB3 -0.02 0.18 0.17 -0.04 3.93 4.21 1j1tA1 THR 33 H -0.03 0.49 0.02 -0.55 8.28 8.21 1j1tA1 THR 33 HA -0.03 0.32 1.09 -0.75 4.39 5.01 1j1tA1 THR 33 HB -0.04 -0.10 -0.01 -0.04 4.32 4.13 1j1tA1 THR 33 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.04 1j1tA1 LEU 34 H -0.04 0.60 0.36 -0.55 8.37 8.75 1j1tA1 LEU 34 HA -0.20 0.33 0.89 -0.75 4.35 4.62 1j1tA1 LEU 34 HB2 0.08 -0.02 0.19 -0.04 1.64 1.86 1j1tA1 LEU 34 HB3 -0.37 -0.00 -0.04 -0.04 1.64 1.18 1j1tA1 LEU 34 HG 0.04 -0.02 -0.19 -0.04 1.64 1.42 1j1tA1 LEU 34 HD13 0.37 -0.01 -0.10 -0.04 0.93 1.15 1j1tA1 LEU 34 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 1j1tA1 VAL 35 H -0.41 0.68 0.36 -0.55 8.24 8.32 1j1tA1 VAL 35 HA -0.17 0.22 1.09 -0.75 4.13 4.51 1j1tA1 VAL 35 HB -0.14 0.06 0.12 -0.04 2.12 2.12 1j1tA1 VAL 35 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 1j1tA1 VAL 35 HG23 -0.08 -0.02 -0.18 -0.04 0.95 0.63 1j1tA1 PHE 36 H 0.03 0.72 0.28 -0.55 8.34 8.82 1j1tA1 PHE 36 HA -0.22 0.16 0.96 -0.75 4.62 4.77 1j1tA1 PHE 36 HB2 -0.07 -0.04 0.18 -0.04 3.15 3.18 1j1tA1 PHE 36 HB3 -0.12 0.08 0.14 -0.04 3.06 3.12 1j1tA1 PHE 36 HD2 -0.34 0.12 -0.14 -0.04 7.28 6.88 1j1tA1 PHE 36 HE2 -0.27 -0.01 -0.12 -0.04 7.38 6.94 1j1tA1 PHE 36 HZ 0.12 -0.02 -0.12 -0.04 7.32 7.25 1j1tA1 VAL 37 H 0.72 0.27 0.08 -0.55 8.24 8.76 1j1tA1 VAL 37 HA 0.07 0.41 1.07 -0.75 4.13 4.93 1j1tA1 VAL 37 HB -0.01 -0.09 0.11 -0.04 2.12 2.09 1j1tA1 VAL 37 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1j1tA1 VAL 37 HG23 0.02 0.03 0.05 -0.04 0.95 1.00 1j1tA1 PRO 38 HA -0.07 0.05 0.30 -0.51 4.44 4.22 1j1tA1 PRO 38 HB2 0.15 0.04 -0.23 -0.04 2.28 2.20 1j1tA1 PRO 38 HB3 0.11 0.09 -0.09 -0.04 2.02 2.08 1j1tA1 PRO 38 HG2 -0.01 0.01 0.02 -0.04 2.03 2.00 1j1tA1 PRO 38 HG3 0.02 -0.00 -0.04 -0.04 2.03 1.97 1j1tA1 PRO 38 HD2 0.05 0.45 0.26 -0.04 3.68 4.40 1j1tA1 PRO 38 HD3 0.11 0.13 -0.06 -0.04 3.65 3.80 1j1tA1 LEU 39 H -0.01 0.18 -0.29 -0.55 8.37 7.70 1j1tA1 LEU 39 HA 0.24 0.10 0.40 -0.75 4.35 4.34 1j1tA1 LEU 39 HB2 0.02 -0.02 -0.08 -0.04 1.64 1.52 1j1tA1 LEU 39 HB3 0.11 0.07 0.01 -0.04 1.64 1.79 1j1tA1 LEU 39 HG -0.03 -0.08 -0.11 -0.04 1.64 1.38 1j1tA1 LEU 39 HD13 0.01 -0.01 -0.41 -0.04 0.93 0.49 1j1tA1 LEU 39 HD23 0.07 0.02 -0.08 -0.04 0.89 0.85 1j1tA1 GLU 40 H -0.16 0.24 -0.42 -0.55 8.60 7.71 1j1tA1 GLU 40 HA -0.18 0.17 0.84 -0.75 4.29 4.35 1j1tA1 GLU 40 HB2 -0.15 0.07 0.18 -0.04 2.09 2.16 1j1tA1 GLU 40 HB3 -0.13 0.02 0.04 -0.04 1.99 1.88 1j1tA1 GLU 40 HG2 -0.06 0.04 -0.09 -0.04 2.34 2.19 1j1tA1 GLU 40 HG3 -0.06 -0.13 -0.22 -0.04 2.34 1.89 1j1tA1 ALA 41 H -0.35 0.41 0.25 -0.55 8.40 8.16 1j1tA1 ALA 41 HA -0.36 0.42 0.52 -0.75 4.34 4.17 1j1tA1 ALA 41 HB3 -0.74 -0.05 0.09 -0.04 1.41 0.66 1j1tA1 GLN 42 H -0.46 0.29 -0.07 -0.55 8.47 7.68 1j1tA1 GLN 42 HA -1.28 0.04 0.30 -0.75 4.36 2.67 1j1tA1 GLN 42 HB2 -0.64 0.13 -0.16 -0.04 2.15 1.43 1j1tA1 GLN 42 HB3 -1.62 -0.13 0.09 -0.04 2.02 0.32 1j1tA1 GLN 42 HG2 -2.15 -0.01 -0.16 -0.04 2.40 0.04 1j1tA1 GLN 42 HG3 -0.73 -0.03 -0.85 -0.04 2.39 0.74 1j1tA1 GLN 42 HE21 -0.14 -0.13 -0.00 -0.04 6.97 6.66 1j1tA1 GLN 42 HE22 -0.31 0.45 0.05 -0.04 7.69 7.84 1j1tA1 HIS 43 H -0.10 0.27 -0.10 -0.55 8.41 7.93 1j1tA1 HIS 43 HA -0.10 0.09 0.59 -0.75 4.63 4.45 1j1tA1 HIS 43 HB2 -0.13 -0.03 -0.02 -0.04 3.26 3.04 1j1tA1 HIS 43 HB3 -0.09 0.07 -0.02 -0.04 3.20 3.12 1j1tA1 HIS 43 HD2 -0.08 -0.01 0.08 -0.04 6.97 6.92 1j1tA1 HIS 43 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59 1j1tA1 ILE 44 H -0.43 0.18 0.25 -0.55 8.25 7.70 1j1tA1 ILE 44 HA 0.03 0.21 0.99 -0.75 4.18 4.66 1j1tA1 ILE 44 HB 0.17 -0.01 0.05 -0.04 1.89 2.05 1j1tA1 ILE 44 HG12 0.13 -0.05 -0.03 -0.04 1.49 1.50 1j1tA1 ILE 44 HG13 -0.06 0.01 0.14 -0.04 1.21 1.26 1j1tA1 ILE 44 HG23 0.47 0.08 -0.17 -0.04 0.93 1.27 1j1tA1 ILE 44 HD13 -0.03 -0.00 -0.25 -0.04 0.88 0.56 1j1tA1 THR 45 H 0.01 0.22 0.21 -0.55 8.28 8.17 1j1tA1 THR 45 HA -0.05 0.25 0.77 -0.75 4.39 4.61 1j1tA1 THR 45 HB -0.01 0.06 0.08 -0.04 4.32 4.41 1j1tA1 THR 45 HG23 -0.04 0.03 -0.23 -0.04 1.22 0.94 1j1tA1 PRO 46 HA 0.05 0.08 0.45 -0.51 4.44 4.51 1j1tA1 PRO 46 HB2 0.04 0.06 -0.02 -0.04 2.28 2.32 1j1tA1 PRO 46 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1j1tA1 PRO 46 HG2 0.03 -0.00 0.08 -0.04 2.03 2.10 1j1tA1 PRO 46 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1j1tA1 PRO 46 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1j1tA1 PRO 46 HD3 0.01 0.18 0.17 -0.04 3.65 3.96 1j1tA1 ASN 47 H 0.05 0.07 -0.21 -0.55 8.53 7.89 1j1tA1 ASN 47 HA 0.08 0.24 0.89 -0.75 4.76 5.22 1j1tA1 ASN 47 HB2 0.07 0.00 -0.04 -0.04 2.88 2.87 1j1tA1 ASN 47 HB3 0.08 0.03 0.08 -0.04 2.79 2.94 1j1tA1 ASN 47 HD21 0.06 0.01 -0.07 -0.04 7.03 6.98 1j1tA1 ASN 47 HD22 0.08 0.04 -0.07 -0.04 7.74 7.75 1j1tA1 GLY 48 H 0.07 0.07 -0.32 -0.55 8.43 7.70 1j1tA1 GLY 48 HA2 0.14 0.06 0.30 -0.51 4.01 4.00 1j1tA1 GLY 48 HA3 0.05 -0.02 0.25 -0.51 4.01 3.78 1j1tA1 ASN 49 H 0.21 0.13 -0.04 -0.55 8.53 8.29 1j1tA1 ASN 49 HA 0.03 0.21 0.82 -0.75 4.76 5.06 1j1tA1 ASN 49 HB2 0.07 0.07 -0.05 -0.04 2.88 2.93 1j1tA1 ASN 49 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.82 1j1tA1 ASN 49 HD21 0.13 0.16 0.01 -0.04 7.03 7.28 1j1tA1 ASN 49 HD22 0.24 -0.02 -0.01 -0.04 7.74 7.92 1j1tA1 GLY 50 H -0.94 0.26 -0.18 -0.55 8.43 7.03 1j1tA1 GLY 50 HA2 -0.91 -0.01 0.26 -0.51 4.01 2.84 1j1tA1 GLY 50 HA3 -0.10 0.40 0.78 -0.51 4.01 4.59 1j1tA1 TRP 51 H 0.37 0.39 0.20 -0.55 7.97 8.37 1j1tA1 TRP 51 HA 0.03 0.32 0.88 -0.75 4.62 5.09 1j1tA1 TRP 51 HB2 0.08 -0.07 -0.02 -0.04 3.23 3.19 1j1tA1 TRP 51 HB3 0.04 0.05 -0.03 -0.04 3.23 3.25 1j1tA1 TRP 51 HD1 0.10 0.13 -0.22 -0.04 7.22 7.19 1j1tA1 TRP 51 HE1 0.21 -0.10 -0.03 -0.04 10.20 10.24 1j1tA1 TRP 51 HE3 0.00 -0.08 -0.18 -0.04 7.59 7.29 1j1tA1 TRP 51 HZ2 0.13 -0.04 -0.06 -0.04 7.44 7.44 1j1tA1 TRP 51 HZ3 0.14 0.03 0.00 -0.04 7.13 7.26 1j1tA1 TRP 51 HH2 0.13 -0.02 -0.00 -0.04 7.19 7.26 1j1tA1 ARG 52 H 0.18 0.54 0.26 -0.55 8.46 8.89 1j1tA1 ARG 52 HA 0.15 0.26 1.14 -0.75 4.34 5.14 1j1tA1 ARG 52 HB2 -0.10 -0.03 -0.09 -0.04 1.90 1.64 1j1tA1 ARG 52 HB3 -0.16 -0.04 -0.26 -0.04 1.80 1.29 1j1tA1 ARG 52 HG2 0.05 0.13 -0.15 -0.04 1.67 1.66 1j1tA1 ARG 52 HG3 -0.06 0.03 -0.42 -0.04 1.67 1.18 1j1tA1 ARG 52 HD2 -0.09 -0.00 -0.25 -0.04 3.22 2.84 1j1tA1 ARG 52 HD3 -0.34 -0.00 -0.25 -0.04 3.22 2.59 1j1tA1 HIS 53 H 0.04 0.50 0.06 -0.55 8.41 8.46 1j1tA1 HIS 53 HA -0.12 0.34 0.76 -0.75 4.63 4.86 1j1tA1 HIS 53 HB2 -0.02 -0.10 -0.26 -0.04 3.26 2.84 1j1tA1 HIS 53 HB3 0.10 -0.11 0.17 -0.04 3.20 3.32 1j1tA1 HIS 53 HD2 -0.17 0.19 0.24 -0.04 6.97 7.18 1j1tA1 HIS 53 HE1 -0.15 0.07 -0.10 -0.04 7.75 7.52 1j1tA1 GLU 54 H -0.20 0.59 0.28 -0.55 8.60 8.73 1j1tA1 GLU 54 HA -0.62 0.10 0.66 -0.75 4.29 3.68 1j1tA1 GLU 54 HB2 -0.52 0.17 -0.12 -0.04 2.09 1.58 1j1tA1 GLU 54 HB3 -0.35 -0.11 -0.43 -0.04 1.99 1.06 1j1tA1 GLU 54 HG2 -0.24 -0.08 -0.27 -0.04 2.34 1.71 1j1tA1 GLU 54 HG3 -0.28 0.06 -0.48 -0.04 2.34 1.60 1j1tA1 TYR 55 H -0.72 0.61 0.38 -0.55 8.29 8.00 1j1tA1 TYR 55 HA -0.22 0.33 1.00 -0.75 4.56 4.92 1j1tA1 TYR 55 HB2 -1.34 -0.04 0.07 -0.04 3.06 1.71 1j1tA1 TYR 55 HB3 -0.30 -0.02 -0.06 -0.04 2.98 2.56 1j1tA1 TYR 55 HD2 -0.37 0.04 -0.24 -0.04 7.15 6.55 1j1tA1 TYR 55 HE2 -0.03 0.02 -0.13 -0.04 6.85 6.67 1j1tA1 LYS 56 H 0.17 0.54 0.29 -0.55 8.42 8.87 1j1tA1 LYS 56 HA 0.16 0.25 0.96 -0.75 4.32 4.94 1j1tA1 LYS 56 HB2 0.20 0.09 -0.07 -0.04 1.87 2.05 1j1tA1 LYS 56 HB3 0.02 -0.04 -0.22 -0.04 1.79 1.51 1j1tA1 LYS 56 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.38 1j1tA1 LYS 56 HG3 -0.00 -0.05 -0.20 -0.04 1.46 1.17 1j1tA1 LYS 56 HD2 -0.10 0.07 -0.14 -0.04 1.69 1.47 1j1tA1 LYS 56 HD3 -0.03 -0.03 -0.17 -0.04 1.68 1.41 1j1tA1 LYS 56 HE2 -0.06 0.01 -0.18 -0.04 2.99 2.73 1j1tA1 LYS 56 HE3 -0.07 -0.06 -0.10 -0.04 2.99 2.72 1j1tA1 VAL 57 H 0.22 0.54 0.20 -0.55 8.24 8.65 1j1tA1 VAL 57 HA -0.37 0.10 0.44 -0.75 4.13 3.54 1j1tA1 VAL 57 HB 0.14 -0.08 0.15 -0.04 2.12 2.29 1j1tA1 VAL 57 HG13 -0.07 0.06 -0.12 -0.04 0.97 0.79 1j1tA1 VAL 57 HG23 -0.14 0.02 0.02 -0.04 0.95 0.82 1j1tA1 LYS 58 H -0.11 0.71 0.40 -0.55 8.42 8.85 1j1tA1 LYS 58 HA -0.08 0.03 0.40 -0.75 4.32 3.91 1j1tA1 LYS 58 HB2 -0.04 -0.12 0.06 -0.04 1.87 1.73 1j1tA1 LYS 58 HB3 -0.03 0.06 0.02 -0.04 1.79 1.80 1j1tA1 LYS 58 HG2 -0.07 0.26 0.12 -0.04 1.46 1.73 1j1tA1 LYS 58 HG3 -0.04 -0.21 -0.06 -0.04 1.46 1.10 1j1tA1 LYS 58 HD2 -0.02 -0.10 -0.05 -0.04 1.69 1.48 1j1tA1 LYS 58 HD3 -0.01 0.14 -0.19 -0.04 1.68 1.57 1j1tA1 LYS 58 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1j1tA1 LYS 58 HE3 -0.02 0.33 0.01 -0.04 2.99 3.27 1j1tA1 GLU 59 H -0.10 0.12 0.15 -0.55 8.60 8.22 1j1tA1 GLU 59 HA -0.13 0.14 0.35 -0.75 4.29 3.90 1j1tA1 GLU 59 HB2 -0.11 0.02 0.15 -0.04 2.09 2.11 1j1tA1 GLU 59 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.95 1j1tA1 GLU 59 HG2 -0.04 0.02 -0.16 -0.04 2.34 2.12 1j1tA1 GLU 59 HG3 -0.07 0.05 0.04 -0.04 2.34 2.32 1j1tA1 SER 60 H -0.04 0.05 -0.19 -0.55 8.46 7.74 1j1tA1 SER 60 HA -0.01 0.09 0.37 -0.75 4.49 4.18 1j1tA1 SER 60 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1j1tA1 SER 60 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.90 1j1tA1 LEU 61 H -0.02 0.39 -0.34 -0.55 8.37 7.85 1j1tA1 LEU 61 HA 0.01 0.15 0.75 -0.75 4.35 4.50 1j1tA1 LEU 61 HB2 -0.02 0.10 0.00 -0.04 1.64 1.68 1j1tA1 LEU 61 HB3 0.00 -0.07 0.08 -0.04 1.64 1.61 1j1tA1 LEU 61 HG -0.02 -0.08 -0.06 -0.04 1.64 1.44 1j1tA1 LEU 61 HD13 -0.04 0.04 0.11 -0.04 0.93 0.99 1j1tA1 LEU 61 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1j1tA1 ARG 62 H 0.00 0.29 -0.21 -0.55 8.46 7.99 1j1tA1 ARG 62 HA 0.07 -0.01 0.43 -0.75 4.34 4.08 1j1tA1 ARG 62 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 1j1tA1 ARG 62 HB3 0.11 0.07 -0.23 -0.04 1.80 1.71 1j1tA1 ARG 62 HG2 0.09 -0.04 -0.14 -0.04 1.67 1.54 1j1tA1 ARG 62 HG3 -0.03 0.05 -0.11 -0.04 1.67 1.54 1j1tA1 ARG 62 HD2 -0.12 -0.07 -0.03 -0.04 3.22 2.96 1j1tA1 ARG 62 HD3 -0.02 0.12 -0.25 -0.04 3.22 3.04 1j1tA1 VAL 63 H 0.08 0.18 0.18 -0.55 8.24 8.13 1j1tA1 VAL 63 HA 0.05 0.21 0.81 -0.75 4.13 4.44 1j1tA1 VAL 63 HB 0.05 -0.18 0.18 -0.04 2.12 2.13 1j1tA1 VAL 63 HG13 0.04 0.04 -0.19 -0.04 0.97 0.82 1j1tA1 VAL 63 HG23 0.07 0.06 -0.14 -0.04 0.95 0.89 1j1tA1 ALA 64 H 0.05 0.08 0.16 -0.55 8.40 8.15 1j1tA1 ALA 64 HA 0.05 0.40 0.61 -0.75 4.34 4.65 1j1tA1 ALA 64 HB3 0.04 -0.03 0.04 -0.04 1.41 1.42 1j1tA1 MET 65 H 0.03 0.12 0.24 -0.55 8.47 8.31 1j1tA1 MET 65 HA 0.00 0.14 0.38 -0.75 4.52 4.29 1j1tA1 MET 65 HB2 -0.01 -0.08 0.13 -0.04 2.15 2.15 1j1tA1 MET 65 HB3 -0.06 -0.01 -0.05 -0.04 2.03 1.87 1j1tA1 MET 65 HG2 0.01 -0.02 0.10 -0.04 2.63 2.67 1j1tA1 MET 65 HG3 -0.04 0.14 -0.02 -0.04 2.56 2.61 1j1tA1 MET 65 HE3 -0.47 -0.00 -0.10 -0.04 2.10 1.49 1j1tA1 THR 66 H 0.04 0.02 -0.21 -0.55 8.28 7.58 1j1tA1 THR 66 HA 0.10 0.09 -0.12 -0.75 4.39 3.71 1j1tA1 THR 66 HB 0.06 0.09 0.08 -0.04 4.32 4.51 1j1tA1 THR 66 HG23 0.03 0.01 0.00 -0.04 1.22 1.23 1j1tA1 GLN 67 H 0.09 0.35 -0.79 -0.55 8.47 7.58 1j1tA1 GLN 67 HA 0.20 0.20 0.90 -0.75 4.36 4.91 1j1tA1 GLN 67 HB2 0.08 0.00 0.07 -0.04 2.15 2.26 1j1tA1 GLN 67 HB3 0.09 0.14 0.20 -0.04 2.02 2.41 1j1tA1 GLN 67 HG2 0.06 -0.16 -0.20 -0.04 2.40 2.06 1j1tA1 GLN 67 HG3 0.05 -0.03 0.02 -0.04 2.39 2.39 1j1tA1 GLN 67 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1j1tA1 GLN 67 HE22 0.03 -0.07 -0.18 -0.04 7.69 7.42 1j1tA1 THR 68 H 0.10 0.29 -0.18 -0.55 8.28 7.95 1j1tA1 THR 68 HA 0.05 0.26 0.96 -0.75 4.39 4.91 1j1tA1 THR 68 HB 0.04 0.07 -0.26 -0.04 4.32 4.14 1j1tA1 THR 68 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 1j1tA1 TYR 69 H -0.14 0.66 0.29 -0.55 8.29 8.54 1j1tA1 TYR 69 HA -0.53 0.30 1.15 -0.75 4.56 4.72 1j1tA1 TYR 69 HB2 -1.00 0.00 0.05 -0.04 3.06 2.07 1j1tA1 TYR 69 HB3 -0.26 -0.02 0.24 -0.04 2.98 2.90 1j1tA1 TYR 69 HD2 -0.19 -0.06 -0.10 -0.04 7.15 6.76 1j1tA1 TYR 69 HE2 -0.08 -0.02 -0.13 -0.04 6.85 6.58 1j1tA1 GLU 70 H -0.54 0.52 0.30 -0.55 8.60 8.34 1j1tA1 GLU 70 HA -0.36 0.38 1.02 -0.75 4.29 4.58 1j1tA1 GLU 70 HB2 -0.22 0.02 0.05 -0.04 2.09 1.90 1j1tA1 GLU 70 HB3 -0.14 -0.02 0.00 -0.04 1.99 1.79 1j1tA1 GLU 70 HG2 -0.13 0.04 -0.02 -0.04 2.34 2.18 1j1tA1 GLU 70 HG3 -0.10 -0.10 0.00 -0.04 2.34 2.10 1j1tA1 VAL 71 H -0.42 0.46 0.34 -0.55 8.24 8.07 1j1tA1 VAL 71 HA -0.23 0.31 1.06 -0.75 4.13 4.52 1j1tA1 VAL 71 HB -0.14 -0.09 0.08 -0.04 2.12 1.92 1j1tA1 VAL 71 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.63 1j1tA1 VAL 71 HG23 -0.27 -0.01 -0.25 -0.04 0.95 0.38 1j1tA1 PHE 72 H -0.05 0.73 0.38 -0.55 8.34 8.85 1j1tA1 PHE 72 HA -0.03 0.33 1.17 -0.75 4.62 5.34 1j1tA1 PHE 72 HB2 -0.30 -0.04 -0.00 -0.04 3.15 2.77 1j1tA1 PHE 72 HB3 -0.29 -0.05 0.14 -0.04 3.06 2.81 1j1tA1 PHE 72 HD2 -0.10 -0.06 -0.14 -0.04 7.28 6.93 1j1tA1 PHE 72 HE2 -0.72 -0.03 -0.15 -0.04 7.38 6.43 1j1tA1 PHE 72 HZ -0.44 -0.01 -0.13 -0.04 7.32 6.69 1j1tA1 GLU 73 H -0.79 0.59 0.42 -0.55 8.60 8.27 1j1tA1 GLU 73 HA -0.29 0.34 1.07 -0.75 4.29 4.66 1j1tA1 GLU 73 HB2 -0.16 -0.05 -0.07 -0.04 2.09 1.77 1j1tA1 GLU 73 HB3 -0.23 -0.05 0.06 -0.04 1.99 1.72 1j1tA1 GLU 73 HG2 -0.18 0.08 -0.14 -0.04 2.34 2.06 1j1tA1 GLU 73 HG3 -0.14 0.10 0.13 -0.04 2.34 2.39 1j1tA1 ALA 74 H -0.23 0.58 0.43 -0.55 8.40 8.64 1j1tA1 ALA 74 HA -0.24 0.36 0.50 -0.75 4.34 4.21 1j1tA1 ALA 74 HB3 -0.23 0.00 -0.08 -0.04 1.41 1.06 1j1tA1 THR 75 H -0.13 0.77 0.30 -0.55 8.28 8.67 1j1tA1 THR 75 HA -0.18 0.09 0.83 -0.75 4.39 4.38 1j1tA1 THR 75 HB -0.09 -0.06 0.15 -0.04 4.32 4.28 1j1tA1 THR 75 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.95 1j1tA1 VAL 76 H -0.46 0.81 0.40 -0.55 8.24 8.43 1j1tA1 VAL 76 HA -0.18 0.36 1.20 -0.75 4.13 4.75 1j1tA1 VAL 76 HB -1.35 -0.06 0.05 -0.04 2.12 0.72 1j1tA1 VAL 76 HG13 -0.16 -0.01 -0.24 -0.04 0.97 0.52 1j1tA1 VAL 76 HG23 -0.21 0.01 -0.25 -0.04 0.95 0.46 1j1tA1 LYS 77 H -0.09 0.76 0.41 -0.55 8.42 8.95 1j1tA1 LYS 77 HA -0.04 0.29 1.09 -0.75 4.32 4.91 1j1tA1 LYS 77 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.74 1j1tA1 LYS 77 HB3 -0.03 -0.07 0.18 -0.04 1.79 1.83 1j1tA1 LYS 77 HG2 -0.00 -0.08 -0.30 -0.04 1.46 1.04 1j1tA1 LYS 77 HG3 0.00 0.20 -0.22 -0.04 1.46 1.41 1j1tA1 LYS 77 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1j1tA1 LYS 77 HD3 -0.01 -0.07 -0.07 -0.04 1.68 1.49 1j1tA1 LYS 77 HE2 0.01 -0.10 -0.06 -0.04 2.99 2.80 1j1tA1 LYS 77 HE3 0.01 0.32 0.03 -0.04 2.99 3.31 1j1tA1 VAL 78 H 0.04 0.55 0.22 -0.55 8.24 8.49 1j1tA1 VAL 78 HA -0.02 0.31 1.18 -0.75 4.13 4.85 1j1tA1 VAL 78 HB -0.01 -0.01 -0.01 -0.04 2.12 2.06 1j1tA1 VAL 78 HG13 -0.22 -0.02 -0.28 -0.04 0.97 0.40 1j1tA1 VAL 78 HG23 0.09 0.00 -0.26 -0.04 0.95 0.74 1j1tA1 GLU 79 H -0.04 0.68 0.26 -0.55 8.60 8.95 1j1tA1 GLU 79 HA -0.02 0.00 0.87 -0.75 4.29 4.38 1j1tA1 GLU 79 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 1j1tA1 GLU 79 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 1j1tA1 GLU 79 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 1j1tA1 GLU 79 HG3 -0.00 -0.01 -0.31 -0.04 2.34 1.98 1j1tA1 MET 80 H -0.04 0.26 0.11 -0.55 8.47 8.26 1j1tA1 MET 80 HA -0.00 0.13 0.34 -0.75 4.52 4.23 1j1tA1 MET 80 HB2 -0.15 -0.00 -0.26 -0.04 2.15 1.69 1j1tA1 MET 80 HB3 -0.46 -0.05 -0.19 -0.04 2.03 1.30 1j1tA1 MET 80 HG2 0.17 0.15 -0.10 -0.04 2.63 2.80 1j1tA1 MET 80 HG3 0.04 0.18 0.27 -0.04 2.56 3.00 1j1tA1 MET 80 HE3 -0.05 0.01 -0.30 -0.04 2.10 1.72 1j1tA1 SER 81 H 0.08 0.45 0.27 -0.55 8.46 8.71 1j1tA1 SER 81 HA 0.13 0.03 0.51 -0.75 4.49 4.40 1j1tA1 SER 81 HB2 0.10 0.02 0.17 -0.04 3.95 4.20 1j1tA1 SER 81 HB3 0.09 0.20 0.26 -0.04 3.93 4.44 1j1tA1 ASP 82 H 0.10 0.12 0.22 -0.55 8.40 8.29 1j1tA1 ASP 82 HA -0.05 -0.07 0.45 -0.75 4.63 4.21 1j1tA1 ASP 82 HB2 0.03 0.10 0.12 -0.04 2.71 2.91 1j1tA1 ASP 82 HB3 -0.05 -0.03 -0.07 -0.04 2.70 2.51 1j1tA1 GLY 83 H -0.19 -0.01 0.29 -0.55 8.43 7.97 1j1tA1 GLY 83 HA2 -0.10 0.08 0.57 -0.51 4.01 4.05 1j1tA1 GLY 83 HA3 -0.01 0.20 0.65 -0.51 4.01 4.35 1j1tA1 GLY 84 H 0.23 0.34 -0.29 -0.55 8.43 8.16 1j1tA1 GLY 84 HA2 0.14 0.12 0.47 -0.51 4.01 4.23 1j1tA1 GLY 84 HA3 0.21 0.04 0.26 -0.51 4.01 4.02 1j1tA1 LYS 85 H 0.11 0.28 0.22 -0.55 8.42 8.48 1j1tA1 LYS 85 HA 0.15 0.20 0.95 -0.75 4.32 4.86 1j1tA1 LYS 85 HB2 0.10 -0.03 -0.14 -0.04 1.87 1.77 1j1tA1 LYS 85 HB3 0.09 0.09 0.10 -0.04 1.79 2.02 1j1tA1 LYS 85 HG2 0.12 -0.00 -0.32 -0.04 1.46 1.22 1j1tA1 LYS 85 HG3 0.16 -0.05 -0.08 -0.04 1.46 1.45 1j1tA1 LYS 85 HD2 0.08 -0.05 -0.13 -0.04 1.69 1.55 1j1tA1 LYS 85 HD3 0.08 0.04 -0.14 -0.04 1.68 1.62 1j1tA1 LYS 85 HE2 0.21 0.01 -0.17 -0.04 2.99 2.99 1j1tA1 LYS 85 HE3 0.04 -0.03 -0.15 -0.04 2.99 2.80 1j1tA1 THR 86 H 0.06 0.52 0.26 -0.55 8.28 8.58 1j1tA1 THR 86 HA -0.06 0.27 0.93 -0.75 4.39 4.77 1j1tA1 THR 86 HB -0.03 -0.01 -0.26 -0.04 4.32 3.98 1j1tA1 THR 86 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.03 1j1tA1 ILE 87 H -0.13 0.52 0.21 -0.55 8.25 8.30 1j1tA1 ILE 87 HA -0.35 0.29 0.95 -0.75 4.18 4.31 1j1tA1 ILE 87 HB -0.12 -0.02 0.10 -0.04 1.89 1.81 1j1tA1 ILE 87 HG12 -1.06 0.01 -0.17 -0.04 1.49 0.22 1j1tA1 ILE 87 HG13 -0.33 -0.02 -0.20 -0.04 1.21 0.62 1j1tA1 ILE 87 HG23 -0.28 -0.02 -0.14 -0.04 0.93 0.45 1j1tA1 ILE 87 HD13 -0.22 0.00 -0.12 -0.04 0.88 0.50 1j1tA1 ILE 88 H -0.14 0.52 0.23 -0.55 8.25 8.31 1j1tA1 ILE 88 HA -0.16 0.29 0.83 -0.75 4.18 4.40 1j1tA1 ILE 88 HB -0.03 0.01 0.13 -0.04 1.89 1.95 1j1tA1 ILE 88 HG12 0.01 0.07 -0.11 -0.04 1.49 1.42 1j1tA1 ILE 88 HG13 0.03 -0.01 -0.24 -0.04 1.21 0.94 1j1tA1 ILE 88 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.74 1j1tA1 ILE 88 HD13 0.23 -0.01 -0.16 -0.04 0.88 0.89 1j1tA1 SER 89 H -0.16 0.24 0.12 -0.55 8.46 8.11 1j1tA1 SER 89 HA -0.39 0.28 0.69 -0.75 4.49 4.33 1j1tA1 SER 89 HB2 -0.07 0.03 0.09 -0.04 3.95 3.96 1j1tA1 SER 89 HB3 -0.05 0.08 -0.19 -0.04 3.93 3.74 1j1tA1 GLN 90 H -0.65 0.71 0.36 -0.55 8.47 8.35 1j1tA1 GLN 90 HA -0.05 0.05 0.39 -0.75 4.36 4.00 1j1tA1 GLN 90 HB2 -0.06 0.15 0.17 -0.04 2.15 2.38 1j1tA1 GLN 90 HB3 -0.14 -0.01 -0.02 -0.04 2.02 1.81 1j1tA1 GLN 90 HG2 -0.25 -0.06 -0.28 -0.04 2.40 1.77 1j1tA1 GLN 90 HG3 -0.20 -0.00 -0.26 -0.04 2.39 1.88 1j1tA1 GLN 90 HE21 0.14 0.00 -0.19 -0.04 6.97 6.88 1j1tA1 GLN 90 HE22 -0.09 -0.03 -0.28 -0.04 7.69 7.25 1j1tA1 HIS 91 H 0.11 0.36 0.33 -0.55 8.41 8.67 1j1tA1 HIS 91 HA 0.06 0.23 0.84 -0.75 4.63 5.00 1j1tA1 HIS 91 HB2 0.06 -0.12 0.15 -0.04 3.26 3.31 1j1tA1 HIS 91 HB3 0.03 0.04 -0.06 -0.04 3.20 3.17 1j1tA1 HIS 91 HD2 0.15 0.01 -0.20 -0.04 6.97 6.89 1j1tA1 HIS 91 HE1 -0.01 0.02 -0.24 -0.04 7.75 7.47 1j1tA1 HIS 92 H -0.26 0.87 0.32 -0.55 8.41 8.80 1j1tA1 HIS 92 HA -0.15 0.06 0.98 -0.75 4.63 4.76 1j1tA1 HIS 92 HB2 -0.51 -0.08 -0.06 -0.04 3.26 2.58 1j1tA1 HIS 92 HB3 -1.61 0.05 0.01 -0.04 3.20 1.60 1j1tA1 HIS 92 HD2 -0.08 -0.14 -0.10 -0.04 6.97 6.61 1j1tA1 HIS 92 HE1 0.08 0.15 0.00 -0.04 7.75 7.94 1j1tA1 ALA 93 H -0.69 0.66 0.08 -0.55 8.40 7.90 1j1tA1 ALA 93 HA -0.04 0.05 0.50 -0.75 4.34 4.10 1j1tA1 ALA 93 HB3 -0.12 -0.05 -0.16 -0.04 1.41 1.04 1j1tA1 SER 94 H 0.04 -0.06 -0.03 -0.55 8.46 7.86 1j1tA1 SER 94 HA 0.18 0.23 0.31 -0.75 4.49 4.46 1j1tA1 SER 94 HB2 0.05 -0.14 0.10 -0.04 3.95 3.92 1j1tA1 SER 94 HB3 0.07 0.07 -0.03 -0.04 3.93 4.00 1j1tA1 ASP 95 H 0.02 -0.08 -0.13 -0.55 8.40 7.67 1j1tA1 ASP 95 HA 0.08 0.19 0.48 -0.75 4.63 4.62 1j1tA1 ASP 95 HB2 0.04 -0.04 0.18 -0.04 2.71 2.86 1j1tA1 ASP 95 HB3 0.04 0.06 0.08 -0.04 2.70 2.84 1j1tA1 THR 96 H 0.04 0.09 0.07 -0.55 8.28 7.93 1j1tA1 THR 96 HA 0.20 0.25 0.65 -0.75 4.39 4.74 1j1tA1 THR 96 HB 0.09 0.00 0.01 -0.04 4.32 4.38 1j1tA1 THR 96 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.13 1j1tA1 GLY 97 H -0.07 -0.10 -0.33 -0.55 8.43 7.38 1j1tA1 GLY 97 HA2 -0.03 0.11 0.41 -0.51 4.01 3.99 1j1tA1 GLY 97 HA3 -0.08 -0.01 0.20 -0.51 4.01 3.60 1j1tA1 THR 98 H -0.02 0.22 0.15 -0.55 8.28 8.08 1j1tA1 THR 98 HA -0.10 0.16 0.93 -0.75 4.39 4.62 1j1tA1 THR 98 HB 0.06 0.01 -0.08 -0.04 4.32 4.28 1j1tA1 THR 98 HG23 0.15 0.03 -0.19 -0.04 1.22 1.17 1j1tA1 ILE 99 H 0.03 0.67 0.33 -0.55 8.25 8.73 1j1tA1 ILE 99 HA 0.03 0.16 0.94 -0.75 4.18 4.56 1j1tA1 ILE 99 HB 0.08 -0.01 0.01 -0.04 1.89 1.93 1j1tA1 ILE 99 HG12 -0.01 0.10 -0.22 -0.04 1.49 1.31 1j1tA1 ILE 99 HG13 -0.04 -0.11 -0.52 -0.04 1.21 0.50 1j1tA1 ILE 99 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1j1tA1 ILE 99 HD13 0.00 -0.02 -0.26 -0.04 0.88 0.56 1j1tA1 SER 100 H 0.11 0.30 0.37 -0.55 8.46 8.70 1j1tA1 SER 100 HA 0.13 0.39 0.90 -0.75 4.49 5.16 1j1tA1 SER 100 HB2 0.19 0.07 0.03 -0.04 3.95 4.20 1j1tA1 SER 100 HB3 0.17 0.02 -0.15 -0.04 3.93 3.93 1j1tA1 LYS 101 H 0.13 0.53 0.31 -0.55 8.42 8.83 1j1tA1 LYS 101 HA -0.09 0.26 0.93 -0.75 4.32 4.66 1j1tA1 LYS 101 HB2 0.11 -0.04 0.02 -0.04 1.87 1.92 1j1tA1 LYS 101 HB3 -0.50 0.02 -0.05 -0.04 1.79 1.21 1j1tA1 LYS 101 HG2 -0.08 0.04 0.00 -0.04 1.46 1.39 1j1tA1 LYS 101 HG3 0.04 -0.06 -0.54 -0.04 1.46 0.86 1j1tA1 LYS 101 HD2 -0.03 0.01 -0.13 -0.04 1.69 1.50 1j1tA1 LYS 101 HD3 0.07 0.02 -0.14 -0.04 1.68 1.59 1j1tA1 LYS 101 HE2 0.14 -0.02 -0.25 -0.04 2.99 2.81 1j1tA1 LYS 101 HE3 0.29 -0.03 -0.15 -0.04 2.99 3.06 1j1tA1 VAL 102 H -0.17 0.59 0.35 -0.55 8.24 8.46 1j1tA1 VAL 102 HA 0.01 0.28 1.14 -0.75 4.13 4.80 1j1tA1 VAL 102 HB -0.00 -0.12 0.14 -0.04 2.12 2.10 1j1tA1 VAL 102 HG13 0.09 0.02 -0.13 -0.04 0.97 0.91 1j1tA1 VAL 102 HG23 0.11 -0.00 -0.17 -0.04 0.95 0.85 1j1tA1 TYR 103 H -0.14 0.70 0.36 -0.55 8.29 8.66 1j1tA1 TYR 103 HA -0.20 0.31 1.18 -0.75 4.56 5.10 1j1tA1 TYR 103 HB2 -1.57 -0.07 -0.03 -0.04 3.06 1.35 1j1tA1 TYR 103 HB3 -0.43 -0.01 -0.07 -0.04 2.98 2.42 1j1tA1 TYR 103 HD2 -0.30 0.05 -0.23 -0.04 7.15 6.64 1j1tA1 TYR 103 HE2 0.02 0.01 -0.18 -0.04 6.85 6.66 1j1tA1 VAL 104 H 0.02 0.54 0.18 -0.55 8.24 8.43 1j1tA1 VAL 104 HA 0.04 0.24 0.73 -0.75 4.13 4.40 1j1tA1 VAL 104 HB 0.00 -0.06 0.10 -0.04 2.12 2.12 1j1tA1 VAL 104 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.68 1j1tA1 VAL 104 HG23 0.12 -0.00 -0.24 -0.04 0.95 0.78 1j1tA1 SER 105 H 0.15 0.67 0.24 -0.55 8.46 8.98 1j1tA1 SER 105 HA 0.30 0.37 1.04 -0.75 4.49 5.45 1j1tA1 SER 105 HB2 0.13 0.06 0.08 -0.04 3.95 4.18 1j1tA1 SER 105 HB3 0.15 -0.04 -0.18 -0.04 3.93 3.81 1j1tA1 ASP 106 H 0.12 0.69 0.06 -0.55 8.40 8.73 1j1tA1 ASP 106 HA -0.20 0.25 0.84 -0.75 4.63 4.76 1j1tA1 ASP 106 HB2 -1.29 0.08 -0.10 -0.04 2.71 1.35 1j1tA1 ASP 106 HB3 -0.23 0.00 0.20 -0.04 2.70 2.63 1j1tA1 THR 107 H -0.00 0.15 -0.25 -0.55 8.28 7.63 1j1tA1 THR 107 HA -0.13 0.17 1.04 -0.75 4.39 4.73 1j1tA1 THR 107 HB -0.03 0.13 0.21 -0.04 4.32 4.59 1j1tA1 THR 107 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 1j1tA1 ASP 108 H -0.07 0.57 0.23 -0.55 8.40 8.58 1j1tA1 ASP 108 HA -0.06 0.20 0.48 -0.75 4.63 4.50 1j1tA1 ASP 108 HB2 -0.07 0.06 0.26 -0.04 2.71 2.92 1j1tA1 ASP 108 HB3 -0.02 0.07 0.10 -0.04 2.70 2.81 1j1tA1 GLU 109 H -0.00 -0.06 -0.31 -0.55 8.60 7.68 1j1tA1 GLU 109 HA -0.07 0.04 0.39 -0.75 4.29 3.90 1j1tA1 GLU 109 HB2 0.01 -0.01 0.01 -0.04 2.09 2.05 1j1tA1 GLU 109 HB3 0.12 -0.08 -0.04 -0.04 1.99 1.95 1j1tA1 GLU 109 HG2 -0.30 0.22 -0.28 -0.04 2.34 1.94 1j1tA1 GLU 109 HG3 -0.11 -0.01 -0.01 -0.04 2.34 2.17 1j1tA1 SER 110 H -0.17 0.07 0.20 -0.55 8.46 8.00 1j1tA1 SER 110 HA -0.24 0.14 0.54 -0.75 4.49 4.18 1j1tA1 SER 110 HB2 -0.19 -0.04 0.10 -0.04 3.95 3.78 1j1tA1 SER 110 HB3 -0.14 0.10 0.13 -0.04 3.93 3.99 1j1tA1 GLY 111 H -0.32 0.19 0.13 -0.55 8.43 7.88 1j1tA1 GLY 111 HA2 -0.34 0.02 0.29 -0.51 4.01 3.47 1j1tA1 GLY 111 HA3 -0.65 0.18 0.74 -0.51 4.01 3.77 1j1tA1 PHE 112 H -0.39 0.13 -0.08 -0.55 8.34 7.45 1j1tA1 PHE 112 HA -0.20 0.21 0.85 -0.75 4.62 4.73 1j1tA1 PHE 112 HB2 -0.18 -0.06 -0.05 -0.04 3.15 2.83 1j1tA1 PHE 112 HB3 -0.15 -0.10 0.09 -0.04 3.06 2.86 1j1tA1 PHE 112 HD2 -0.30 0.04 -0.18 -0.04 7.28 6.80 1j1tA1 PHE 112 HE2 -0.52 -0.04 -0.24 -0.04 7.38 6.54 1j1tA1 PHE 112 HZ -0.90 -0.01 -0.20 -0.04 7.32 6.17 1j1tA1 ASN 113 H 0.04 0.11 0.08 -0.55 8.53 8.21 1j1tA1 ASN 113 HA -0.05 0.14 0.33 -0.75 4.76 4.41 1j1tA1 ASN 113 HB2 -0.07 -0.05 -0.01 -0.04 2.88 2.70 1j1tA1 ASN 113 HB3 -0.07 0.05 -0.04 -0.04 2.79 2.69 1j1tA1 ASN 113 HD21 -0.10 0.11 -0.15 -0.04 7.03 6.86 1j1tA1 ASN 113 HD22 -0.14 -0.05 -0.10 -0.04 7.74 7.41 1j1tA1 ASP 114 H 0.01 -0.10 -0.21 -0.55 8.40 7.56 1j1tA1 ASP 114 HA -0.04 0.26 0.87 -0.75 4.63 4.97 1j1tA1 ASP 114 HB2 -0.04 -0.01 -0.08 -0.04 2.71 2.54 1j1tA1 ASP 114 HB3 -0.03 -0.10 0.09 -0.04 2.70 2.63 1j1tA1 SER 115 H 0.03 -0.02 0.02 -0.55 8.46 7.95 1j1tA1 SER 115 HA 0.04 0.08 0.22 -0.75 4.49 4.08 1j1tA1 SER 115 HB2 -0.07 0.20 -0.28 -0.04 3.95 3.76 1j1tA1 SER 115 HB3 -0.09 0.05 0.02 -0.04 3.93 3.87 1j1tA1 VAL 116 H -0.05 0.00 -0.34 -0.55 8.24 7.29 1j1tA1 VAL 116 HA -0.05 0.18 0.91 -0.75 4.13 4.41 1j1tA1 VAL 116 HB -0.06 -0.11 0.03 -0.04 2.12 1.94 1j1tA1 VAL 116 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 1j1tA1 VAL 116 HG23 -0.04 0.07 -0.14 -0.04 0.95 0.80 1j1tA1 ALA 117 H -0.12 0.13 -0.13 -0.55 8.40 7.74 1j1tA1 ALA 117 HA -0.22 0.03 -0.12 -0.75 4.34 3.27 1j1tA1 ALA 117 HB3 -0.52 -0.00 -0.14 -0.04 1.41 0.71 1j1tA1 ASN 118 H -0.27 0.57 0.29 -0.55 8.53 8.58 1j1tA1 ASN 118 HA -0.17 -0.18 0.44 -0.75 4.76 4.09 1j1tA1 ASN 118 HB2 -0.37 -0.05 -0.06 -0.04 2.88 2.36 1j1tA1 ASN 118 HB3 -0.14 0.13 -0.13 -0.04 2.79 2.61 1j1tA1 ASN 118 HD21 0.10 0.02 0.03 -0.04 7.03 7.14 1j1tA1 ASN 118 HD22 0.19 0.01 0.05 -0.04 7.74 7.94 1j1tA1 ASN 119 H -0.19 0.13 -0.08 -0.55 8.53 7.85 1j1tA1 ASN 119 HA -0.05 0.28 1.02 -0.75 4.76 5.26 1j1tA1 ASN 119 HB2 -0.05 -0.01 0.14 -0.04 2.88 2.92 1j1tA1 ASN 119 HB3 -0.06 0.15 -0.14 -0.04 2.79 2.70 1j1tA1 ASN 119 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.87 1j1tA1 ASN 119 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.66 1j1tA1 GLY 120 H -0.26 -0.03 0.02 -0.55 8.43 7.62 1j1tA1 GLY 120 HA2 -0.21 -0.02 0.35 -0.51 4.01 3.62 1j1tA1 GLY 120 HA3 -0.06 0.18 0.52 -0.51 4.01 4.14 1j1tA1 ILE 121 H -0.22 0.08 -0.41 -0.55 8.25 7.15 1j1tA1 ILE 121 HA -0.00 0.23 0.86 -0.75 4.18 4.51 1j1tA1 ILE 121 HB -0.09 -0.03 0.08 -0.04 1.89 1.81 1j1tA1 ILE 121 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 1j1tA1 ILE 121 HG13 -0.04 0.09 -0.18 -0.04 1.21 1.03 1j1tA1 ILE 121 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1j1tA1 ILE 121 HD13 -0.02 0.00 -0.04 -0.04 0.88 0.77 1j1tA1 PHE 122 H 0.30 0.74 0.26 -0.55 8.34 9.09 1j1tA1 PHE 122 HA 0.00 0.16 0.61 -0.75 4.62 4.64 1j1tA1 PHE 122 HB2 0.03 -0.00 -0.06 -0.04 3.15 3.08 1j1tA1 PHE 122 HB3 0.02 -0.03 -0.25 -0.04 3.06 2.76 1j1tA1 PHE 122 HD2 0.03 0.08 -0.23 -0.04 7.28 7.12 1j1tA1 PHE 122 HE2 0.03 0.01 -0.06 -0.04 7.38 7.32 1j1tA1 PHE 122 HZ 0.03 0.24 -0.42 -0.04 7.32 7.13 1j1tA1 ASP 123 H 0.07 0.73 0.43 -0.55 8.40 9.09 1j1tA1 ASP 123 HA -0.03 0.14 0.82 -0.75 4.63 4.80 1j1tA1 ASP 123 HB2 -0.01 0.06 0.20 -0.04 2.71 2.92 1j1tA1 ASP 123 HB3 -0.15 -0.01 0.01 -0.04 2.70 2.51 1j1tA1 VAL 124 H -0.09 0.75 0.37 -0.55 8.24 8.71 1j1tA1 VAL 124 HA -0.05 0.42 1.06 -0.75 4.13 4.81 1j1tA1 VAL 124 HB -0.07 -0.11 0.06 -0.04 2.12 1.95 1j1tA1 VAL 124 HG13 -0.12 0.02 -0.11 -0.04 0.97 0.73 1j1tA1 VAL 124 HG23 -0.10 0.01 -0.23 -0.04 0.95 0.59 1j1tA1 TYR 125 H -0.31 0.40 0.24 -0.55 8.29 8.07 1j1tA1 TYR 125 HA 0.01 0.14 0.96 -0.75 4.56 4.92 1j1tA1 TYR 125 HB2 -0.10 0.11 -0.03 -0.04 3.06 3.00 1j1tA1 TYR 125 HB3 -0.43 -0.10 -0.16 -0.04 2.98 2.25 1j1tA1 TYR 125 HD2 -0.38 -0.02 -0.41 -0.04 7.15 6.30 1j1tA1 TYR 125 HE2 -0.53 -0.00 -0.18 -0.04 6.85 6.10 1j1tA1 VAL 126 H 0.33 0.56 0.36 -0.55 8.24 8.94 1j1tA1 VAL 126 HA 0.20 0.30 1.20 -0.75 4.13 5.08 1j1tA1 VAL 126 HB 0.20 -0.03 -0.08 -0.04 2.12 2.17 1j1tA1 VAL 126 HG13 0.36 0.03 -0.01 -0.04 0.97 1.31 1j1tA1 VAL 126 HG23 0.21 0.01 -0.17 -0.04 0.95 0.97 1j1tA1 ARG 127 H 0.28 0.60 0.35 -0.55 8.46 9.13 1j1tA1 ARG 127 HA 0.27 0.27 0.92 -0.75 4.34 5.06 1j1tA1 ARG 127 HB2 0.40 -0.03 0.06 -0.04 1.90 2.30 1j1tA1 ARG 127 HB3 0.24 -0.00 -0.15 -0.04 1.80 1.84 1j1tA1 ARG 127 HG2 0.23 0.02 -0.16 -0.04 1.67 1.72 1j1tA1 ARG 127 HG3 0.37 -0.04 -0.28 -0.04 1.67 1.68 1j1tA1 ARG 127 HD2 0.31 -0.02 -0.15 -0.04 3.22 3.31 1j1tA1 ARG 127 HD3 0.22 0.00 -0.15 -0.04 3.22 3.25 1j1tA1 LEU 128 H 0.25 0.72 0.30 -0.55 8.37 9.09 1j1tA1 LEU 128 HA 0.14 0.26 1.04 -0.75 4.35 5.03 1j1tA1 LEU 128 HB2 0.22 -0.01 0.08 -0.04 1.64 1.89 1j1tA1 LEU 128 HB3 0.08 0.06 -0.03 -0.04 1.64 1.71 1j1tA1 LEU 128 HG 0.29 -0.06 -0.34 -0.04 1.64 1.49 1j1tA1 LEU 128 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 1j1tA1 LEU 128 HD23 0.12 0.02 -0.05 -0.04 0.89 0.94 1j1tA1 ARG 129 H 0.08 0.66 0.25 -0.55 8.46 8.89 1j1tA1 ARG 129 HA 0.08 0.10 0.53 -0.75 4.34 4.29 1j1tA1 ARG 129 HB2 0.06 0.03 0.01 -0.04 1.90 1.96 1j1tA1 ARG 129 HB3 0.04 -0.04 0.27 -0.04 1.80 2.03 1j1tA1 ARG 129 HG2 0.03 0.02 -0.19 -0.04 1.67 1.50 1j1tA1 ARG 129 HG3 0.05 -0.03 -0.46 -0.04 1.67 1.19 1j1tA1 ARG 129 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1j1tA1 ARG 129 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 1j1tA1 ASN 130 H 0.06 0.69 0.30 -0.55 8.53 9.04 1j1tA1 ASN 130 HA 0.03 0.32 0.56 -0.75 4.76 4.92 1j1tA1 ASN 130 HB2 0.03 -0.05 0.22 -0.04 2.88 3.04 1j1tA1 ASN 130 HB3 0.06 0.10 0.15 -0.04 2.79 3.06 1j1tA1 ASN 130 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 1j1tA1 ASN 130 HD22 0.06 0.06 0.02 -0.04 7.74 7.84 1j1tA1 THR 131 H 0.02 0.28 0.11 -0.55 8.28 8.14 1j1tA1 THR 131 HA 0.01 0.06 0.27 -0.75 4.39 3.98 1j1tA1 THR 131 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1j1tA1 THR 131 HG23 0.01 0.06 -0.15 -0.04 1.22 1.10 1j1tA1 SER 132 H 0.03 0.02 -0.46 -0.55 8.46 7.50 1j1tA1 SER 132 HA 0.02 0.20 0.70 -0.75 4.49 4.66 1j1tA1 SER 132 HB2 0.03 -0.05 0.01 -0.04 3.95 3.90 1j1tA1 SER 132 HB3 0.02 0.05 0.11 -0.04 3.93 4.06 1j1tA1 GLY 133 H 0.03 0.52 -0.31 -0.55 8.43 8.12 1j1tA1 GLY 133 HA2 0.03 0.04 0.23 -0.51 4.01 3.80 1j1tA1 GLY 133 HA3 0.02 0.12 0.52 -0.51 4.01 4.16 1j1tA1 ASN 134 H 0.04 -0.02 -0.19 -0.55 8.53 7.81 1j1tA1 ASN 134 HA 0.04 0.20 0.91 -0.75 4.76 5.17 1j1tA1 ASN 134 HB2 0.04 -0.08 -0.00 -0.04 2.88 2.80 1j1tA1 ASN 134 HB3 0.04 0.09 -0.01 -0.04 2.79 2.88 1j1tA1 ASN 134 HD21 0.02 0.05 -0.07 -0.04 7.03 6.99 1j1tA1 ASN 134 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.61 1j1tA1 GLU 135 H 0.06 0.15 0.13 -0.55 8.60 8.39 1j1tA1 GLU 135 HA 0.10 0.24 0.60 -0.75 4.29 4.47 1j1tA1 GLU 135 HB2 0.09 -0.01 0.02 -0.04 2.09 2.14 1j1tA1 GLU 135 HB3 0.13 -0.01 -0.18 -0.04 1.99 1.89 1j1tA1 GLU 135 HG2 0.10 0.02 -0.27 -0.04 2.34 2.14 1j1tA1 GLU 135 HG3 0.08 0.01 -0.06 -0.04 2.34 2.33 1j1tA1 GLU 136 H 0.16 0.77 0.42 -0.55 8.60 9.41 1j1tA1 GLU 136 HA 0.11 0.12 0.85 -0.75 4.29 4.63 1j1tA1 GLU 136 HB2 0.29 -0.00 0.19 -0.04 2.09 2.52 1j1tA1 GLU 136 HB3 0.28 0.05 0.04 -0.04 1.99 2.32 1j1tA1 GLU 136 HG2 0.12 0.03 -0.01 -0.04 2.34 2.44 1j1tA1 GLU 136 HG3 0.12 0.01 -0.13 -0.04 2.34 2.30 1j1tA1 LYS 137 H 0.07 0.18 0.16 -0.55 8.42 8.28 1j1tA1 LYS 137 HA 0.22 0.37 1.21 -0.75 4.32 5.36 1j1tA1 LYS 137 HB2 0.28 -0.01 -0.01 -0.04 1.87 2.10 1j1tA1 LYS 137 HB3 0.15 -0.06 -0.07 -0.04 1.79 1.78 1j1tA1 LYS 137 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1j1tA1 LYS 137 HG3 -0.01 0.03 -0.21 -0.04 1.46 1.23 1j1tA1 LYS 137 HD2 0.03 -0.03 -0.14 -0.04 1.69 1.51 1j1tA1 LYS 137 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 1j1tA1 LYS 137 HE2 -0.22 -0.04 -0.02 -0.04 2.99 2.67 1j1tA1 LYS 137 HE3 -0.55 0.01 -0.01 -0.04 2.99 2.39 1j1tA1 PHE 138 H 0.26 0.47 0.31 -0.55 8.34 8.83 1j1tA1 PHE 138 HA -0.16 0.12 0.82 -0.75 4.62 4.64 1j1tA1 PHE 138 HB2 -1.23 0.02 -0.34 -0.04 3.15 1.55 1j1tA1 PHE 138 HB3 -0.30 -0.06 0.01 -0.04 3.06 2.68 1j1tA1 PHE 138 HD2 -0.43 -0.03 -0.24 -0.04 7.28 6.54 1j1tA1 PHE 138 HE2 0.00 -0.00 0.00 -0.04 7.38 7.34 1j1tA1 PHE 138 HZ 0.04 -0.02 0.05 -0.04 7.32 7.35 1j1tA1 ALA 139 H -0.40 0.21 0.18 -0.55 8.40 7.84 1j1tA1 ALA 139 HA 0.10 0.00 0.70 -0.75 4.34 4.39 1j1tA1 ALA 139 HB3 -0.03 0.01 0.16 -0.04 1.41 1.51 1j1tA1 LEU 140 H 0.07 0.54 0.56 -0.55 8.37 9.00 1j1tA1 LEU 140 HA 0.22 0.18 0.90 -0.75 4.35 4.90 1j1tA1 LEU 140 HB2 0.16 0.05 0.03 -0.04 1.64 1.83 1j1tA1 LEU 140 HB3 0.29 0.03 0.01 -0.04 1.64 1.93 1j1tA1 LEU 140 HG 0.27 -0.01 -0.11 -0.04 1.64 1.75 1j1tA1 LEU 140 HD13 0.19 -0.03 -0.23 -0.04 0.93 0.82 1j1tA1 LEU 140 HD23 0.31 0.05 -0.17 -0.04 0.89 1.04 1j1tA1 GLY 141 H -0.17 0.38 0.42 -0.55 8.43 8.51 1j1tA1 GLY 141 HA2 -0.40 0.08 0.38 -0.51 4.01 3.56 1j1tA1 GLY 141 HA3 -1.40 0.10 0.49 -0.51 4.01 2.69 1j1tA1 THR 142 H -0.66 0.31 0.26 -0.55 8.28 7.65 1j1tA1 THR 142 HA -0.16 0.30 0.98 -0.75 4.39 4.76 1j1tA1 THR 142 HB -0.05 0.03 -0.03 -0.04 4.32 4.23 1j1tA1 THR 142 HG23 -0.10 -0.03 -0.21 -0.04 1.22 0.84 1j1tA1 MET 143 H 0.08 0.55 0.31 -0.55 8.47 8.86 1j1tA1 MET 143 HA 0.12 0.10 0.66 -0.75 4.52 4.65 1j1tA1 MET 143 HB2 0.23 0.02 0.07 -0.04 2.15 2.43 1j1tA1 MET 143 HB3 0.30 0.05 -0.28 -0.04 2.03 2.06 1j1tA1 MET 143 HG2 0.18 -0.01 -0.13 -0.04 2.63 2.64 1j1tA1 MET 143 HG3 0.18 0.02 -0.38 -0.04 2.56 2.35 1j1tA1 MET 143 HE3 0.24 -0.01 -0.15 -0.04 2.10 2.15 1j1tA1 THR 144 H 0.14 0.16 0.22 -0.55 8.28 8.26 1j1tA1 THR 144 HA 0.27 0.33 1.08 -0.75 4.39 5.32 1j1tA1 THR 144 HB 0.12 0.04 0.18 -0.04 4.32 4.62 1j1tA1 THR 144 HG23 0.07 0.01 -0.05 -0.04 1.22 1.20 1j1tA1 SER 145 H 0.27 0.21 0.23 -0.55 8.46 8.62 1j1tA1 SER 145 HA 0.03 0.11 0.51 -0.75 4.49 4.39 1j1tA1 SER 145 HB2 0.21 0.16 0.24 -0.04 3.95 4.53 1j1tA1 SER 145 HB3 0.12 0.01 0.21 -0.04 3.93 4.23 1j1tA1 GLY 146 H 0.02 0.88 0.55 -0.55 8.43 9.34 1j1tA1 GLY 146 HA2 0.03 -0.06 0.36 -0.51 4.01 3.82 1j1tA1 GLY 146 HA3 0.04 0.14 0.86 -0.51 4.01 4.54 1j1tA1 GLU 147 H 0.08 0.45 0.02 -0.55 8.60 8.61 1j1tA1 GLU 147 HA 0.07 0.10 0.62 -0.75 4.29 4.33 1j1tA1 GLU 147 HB2 0.15 0.07 0.20 -0.04 2.09 2.47 1j1tA1 GLU 147 HB3 0.16 0.02 0.16 -0.04 1.99 2.29 1j1tA1 GLU 147 HG2 0.09 0.02 0.06 -0.04 2.34 2.47 1j1tA1 GLU 147 HG3 0.09 0.06 -0.02 -0.04 2.34 2.43 1j1tA1 THR 148 H 0.09 0.20 0.27 -0.55 8.28 8.28 1j1tA1 THR 148 HA 0.01 0.34 1.13 -0.75 4.39 5.12 1j1tA1 THR 148 HB 0.00 -0.05 0.04 -0.04 4.32 4.27 1j1tA1 THR 148 HG23 -0.10 -0.01 -0.28 -0.04 1.22 0.79 1j1tA1 PHE 149 H -0.34 0.71 0.40 -0.55 8.34 8.56 1j1tA1 PHE 149 HA -0.21 0.13 0.79 -0.75 4.62 4.57 1j1tA1 PHE 149 HB2 -1.05 -0.11 0.18 -0.04 3.15 2.13 1j1tA1 PHE 149 HB3 -0.45 0.06 -0.13 -0.04 3.06 2.49 1j1tA1 PHE 149 HD2 -0.18 0.08 -0.24 -0.04 7.28 6.89 1j1tA1 PHE 149 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.15 1j1tA1 PHE 149 HZ 0.03 -0.01 -0.17 -0.04 7.32 7.13 1j1tA1 ASN 150 H -0.06 0.06 0.27 -0.55 8.53 8.25 1j1tA1 ASN 150 HA -0.16 0.26 1.09 -0.75 4.76 5.20 1j1tA1 ASN 150 HB2 -0.06 -0.01 0.10 -0.04 2.88 2.87 1j1tA1 ASN 150 HB3 -0.03 -0.11 0.14 -0.04 2.79 2.76 1j1tA1 ASN 150 HD21 -0.05 0.01 -0.16 -0.04 7.03 6.79 1j1tA1 ASN 150 HD22 -0.01 -0.06 -0.31 -0.04 7.74 7.31 1j1tA1 LEU 151 H -0.11 0.78 0.45 -0.55 8.37 8.94 1j1tA1 LEU 151 HA 0.14 0.33 1.16 -0.75 4.35 5.23 1j1tA1 LEU 151 HB2 0.21 -0.02 -0.09 -0.04 1.64 1.70 1j1tA1 LEU 151 HB3 0.01 0.01 0.09 -0.04 1.64 1.72 1j1tA1 LEU 151 HG 0.21 -0.01 -0.40 -0.04 1.64 1.40 1j1tA1 LEU 151 HD13 0.23 0.01 -0.07 -0.04 0.93 1.05 1j1tA1 LEU 151 HD23 0.24 -0.02 -0.16 -0.04 0.89 0.91 1j1tA1 ARG 152 H 0.09 0.52 0.33 -0.55 8.46 8.84 1j1tA1 ARG 152 HA -0.01 0.31 1.12 -0.75 4.34 5.00 1j1tA1 ARG 152 HB2 -0.02 -0.01 -0.12 -0.04 1.90 1.70 1j1tA1 ARG 152 HB3 0.02 -0.06 0.13 -0.04 1.80 1.84 1j1tA1 ARG 152 HG2 -0.02 -0.04 -0.20 -0.04 1.67 1.36 1j1tA1 ARG 152 HG3 -0.06 0.10 -0.01 -0.04 1.67 1.67 1j1tA1 ARG 152 HD2 -0.05 0.00 -0.07 -0.04 3.22 3.06 1j1tA1 ARG 152 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1j1tA1 VAL 153 H 0.08 0.81 0.38 -0.55 8.24 8.95 1j1tA1 VAL 153 HA 0.07 0.31 1.20 -0.75 4.13 4.96 1j1tA1 VAL 153 HB 0.09 -0.05 0.12 -0.04 2.12 2.23 1j1tA1 VAL 153 HG13 0.17 -0.01 -0.21 -0.04 0.97 0.88 1j1tA1 VAL 153 HG23 0.22 -0.01 -0.18 -0.04 0.95 0.94 1j1tA1 VAL 154 H -0.02 0.80 0.39 -0.55 8.24 8.86 1j1tA1 VAL 154 HA -0.19 0.30 1.26 -0.75 4.13 4.76 1j1tA1 VAL 154 HB -0.08 -0.03 0.12 -0.04 2.12 2.08 1j1tA1 VAL 154 HG13 -0.26 0.00 -0.18 -0.04 0.97 0.49 1j1tA1 VAL 154 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.62 1j1tA1 ASN 155 H -0.29 0.69 0.27 -0.55 8.53 8.66 1j1tA1 ASN 155 HA -0.18 0.15 0.82 -0.75 4.76 4.79 1j1tA1 ASN 155 HB2 -0.32 -0.01 -0.03 -0.04 2.88 2.47 1j1tA1 ASN 155 HB3 -0.18 -0.03 0.19 -0.04 2.79 2.73 1j1tA1 ASN 155 HD21 -0.11 0.21 0.11 -0.04 7.03 7.19 1j1tA1 ASN 155 HD22 -0.10 -0.05 -0.04 -0.04 7.74 7.51 1j1tA1 ASN 156 H -0.13 0.80 0.03 -0.55 8.53 8.69 1j1tA1 ASN 156 HA -0.17 0.12 0.86 -0.75 4.76 4.80 1j1tA1 ASN 156 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.84 1j1tA1 ASN 156 HB3 0.02 0.03 0.21 -0.04 2.79 3.02 1j1tA1 ASN 156 HD21 0.14 -0.00 -0.03 -0.04 7.03 7.09 1j1tA1 ASN 156 HD22 0.09 0.00 -0.01 -0.04 7.74 7.78 1j1tA1 TYR 157 H -0.39 0.63 0.10 -0.55 8.29 8.08 1j1tA1 TYR 157 HA 0.01 0.15 0.35 -0.75 4.56 4.31 1j1tA1 TYR 157 HB2 0.03 0.05 -0.10 -0.04 3.06 2.99 1j1tA1 TYR 157 HB3 0.02 0.12 0.21 -0.04 2.98 3.29 1j1tA1 TYR 157 HD2 0.06 0.02 -0.28 -0.04 7.15 6.91 1j1tA1 TYR 157 HE2 0.03 0.00 -0.18 -0.04 6.85 6.66 1j1tA1 GLY 158 H -0.05 0.11 -0.37 -0.55 8.43 7.57 1j1tA1 GLY 158 HA2 -0.03 -0.09 0.11 -0.51 4.01 3.49 1j1tA1 GLY 158 HA3 0.02 0.23 0.76 -0.51 4.01 4.50 1j1tA1 ASP 159 H -0.01 0.50 -0.44 -0.55 8.40 7.90 1j1tA1 ASP 159 HA -0.05 0.13 0.75 -0.75 4.63 4.71 1j1tA1 ASP 159 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1j1tA1 ASP 159 HB3 -0.04 0.01 -0.11 -0.04 2.70 2.51 1j1tA1 VAL 160 H -0.08 0.48 0.20 -0.55 8.24 8.28 1j1tA1 VAL 160 HA -0.10 0.33 1.04 -0.75 4.13 4.66 1j1tA1 VAL 160 HB -0.06 0.03 0.11 -0.04 2.12 2.16 1j1tA1 VAL 160 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 1j1tA1 VAL 160 HG23 -0.19 -0.02 -0.14 -0.04 0.95 0.56 1j1tA1 GLU 161 H -0.05 0.69 0.44 -0.55 8.60 9.14 1j1tA1 GLU 161 HA -0.09 0.25 1.09 -0.75 4.29 4.79 1j1tA1 GLU 161 HB2 -0.08 -0.00 -0.16 -0.04 2.09 1.81 1j1tA1 GLU 161 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.93 1j1tA1 GLU 161 HG2 -0.01 -0.01 -0.47 -0.04 2.34 1.81 1j1tA1 GLU 161 HG3 -0.05 0.01 -0.19 -0.04 2.34 2.07 1j1tA1 VAL 162 H 0.02 0.73 0.40 -0.55 8.24 8.84 1j1tA1 VAL 162 HA 0.08 0.31 1.17 -0.75 4.13 4.94 1j1tA1 VAL 162 HB 0.16 0.01 0.09 -0.04 2.12 2.34 1j1tA1 VAL 162 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 1j1tA1 VAL 162 HG23 0.13 -0.03 -0.20 -0.04 0.95 0.81 1j1tA1 THR 163 H 0.09 0.59 0.38 -0.55 8.28 8.79 1j1tA1 THR 163 HA 0.11 0.45 1.14 -0.75 4.39 5.34 1j1tA1 THR 163 HB 0.05 -0.06 0.08 -0.04 4.32 4.35 1j1tA1 THR 163 HG23 0.06 -0.01 -0.29 -0.04 1.22 0.94 1j1tA1 ALA 164 H 0.16 0.75 0.32 -0.55 8.40 9.09 1j1tA1 ALA 164 HA 0.07 0.37 0.79 -0.75 4.34 4.82 1j1tA1 ALA 164 HB3 0.12 -0.01 -0.03 -0.04 1.41 1.45 1j1tA1 PHE 165 H -0.22 0.16 0.26 -0.55 8.34 7.99 1j1tA1 PHE 165 HA 0.07 0.01 0.43 -0.75 4.62 4.38 1j1tA1 PHE 165 HB2 0.03 0.35 0.17 -0.04 3.15 3.66 1j1tA1 PHE 165 HB3 0.03 -0.00 0.31 -0.04 3.06 3.35 1j1tA1 PHE 165 HD2 -0.03 0.05 -0.23 -0.04 7.28 7.04 1j1tA1 PHE 165 HE2 -0.32 0.04 -0.09 -0.04 7.38 6.97 1j1tA1 PHE 165 HZ -0.51 0.00 -0.24 -0.04 7.32 6.53 1j1tA1 GLY 166 H 0.10 0.02 -0.33 -0.55 8.43 7.67 1j1tA1 GLY 166 HA2 0.08 -0.03 0.24 -0.51 4.01 3.79 1j1tA1 GLY 166 HA3 0.10 0.10 0.46 -0.51 4.01 4.16 1j1tA1 ASN 167 H 0.19 0.51 -0.42 -0.55 8.53 8.27 1j1tA1 ASN 167 HA 0.14 0.10 0.89 -0.75 4.76 5.13 1j1tA1 ASN 167 HB2 0.23 0.17 0.29 -0.04 2.88 3.52 1j1tA1 ASN 167 HB3 0.28 -0.01 0.09 -0.04 2.79 3.11 1j1tA1 ASN 167 HD21 0.07 -0.13 0.07 -0.04 7.03 7.00 1j1tA1 ASN 167 HD22 0.10 0.44 0.20 -0.04 7.74 8.44 1j1tA1 SER 168 H 0.10 0.20 0.23 -0.55 8.46 8.44 1j1tA1 SER 168 HA 0.07 0.38 1.22 -0.75 4.49 5.41 1j1tA1 SER 168 HB2 0.02 -0.02 0.04 -0.04 3.95 3.96 1j1tA1 SER 168 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.82 1j1tA1 PHE 169 H 0.02 0.55 0.34 -0.55 8.34 8.70 1j1tA1 PHE 169 HA -0.35 0.11 0.68 -0.75 4.62 4.30 1j1tA1 PHE 169 HB2 -1.52 0.09 -0.11 -0.04 3.15 1.57 1j1tA1 PHE 169 HB3 -0.34 -0.03 0.01 -0.04 3.06 2.66 1j1tA1 PHE 169 HD2 -0.32 -0.00 -0.05 -0.04 7.28 6.87 1j1tA1 PHE 169 HE2 0.05 0.01 -0.10 -0.04 7.38 7.29 1j1tA1 PHE 169 HZ 0.08 -0.03 -0.11 -0.04 7.32 7.22 1j1tA1 GLY 170 H -0.79 0.30 0.20 -0.55 8.43 7.60 1j1tA1 GLY 170 HA2 -0.41 0.16 0.75 -0.51 4.01 4.00 1j1tA1 GLY 170 HA3 -0.26 -0.02 0.39 -0.51 4.01 3.62 1j1tA1 ILE 171 H -0.23 0.52 0.31 -0.55 8.25 8.30 1j1tA1 ILE 171 HA -0.17 0.13 0.66 -0.75 4.18 4.04 1j1tA1 ILE 171 HB -0.08 0.04 0.15 -0.04 1.89 1.96 1j1tA1 ILE 171 HG12 -0.15 -0.08 -0.11 -0.04 1.49 1.11 1j1tA1 ILE 171 HG13 -0.06 0.06 -0.50 -0.04 1.21 0.67 1j1tA1 ILE 171 HG23 -0.35 -0.03 -0.22 -0.04 0.93 0.29 1j1tA1 ILE 171 HD13 0.07 -0.02 -0.14 -0.04 0.88 0.74 1j1tA1 PRO 172 HA -0.04 0.20 0.78 -0.51 4.44 4.87 1j1tA1 PRO 172 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 1j1tA1 PRO 172 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1j1tA1 PRO 172 HG2 -0.01 -0.06 0.16 -0.04 2.03 2.07 1j1tA1 PRO 172 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 1j1tA1 PRO 172 HD2 -0.05 0.09 0.28 -0.04 3.68 3.95 1j1tA1 PRO 172 HD3 -0.05 0.14 0.13 -0.04 3.65 3.82 1j1tA1 VAL 173 H -0.03 0.57 0.35 -0.55 8.24 8.58 1j1tA1 VAL 173 HA 0.00 0.18 1.02 -0.75 4.13 4.58 1j1tA1 VAL 173 HB -0.00 0.10 0.18 -0.04 2.12 2.36 1j1tA1 VAL 173 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 1j1tA1 VAL 173 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 1j1tA1 GLU 174 H 0.01 0.55 0.06 -0.55 8.60 8.67 1j1tA1 GLU 174 HA 0.01 -0.02 0.44 -0.75 4.29 3.97 1j1tA1 GLU 174 HB2 0.02 0.20 0.04 -0.04 2.09 2.30 1j1tA1 GLU 174 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1j1tA1 GLU 174 HG2 0.01 0.10 -0.15 -0.04 2.34 2.25 1j1tA1 GLU 174 HG3 0.01 0.00 0.05 -0.04 2.34 2.37 1j1tA1 ASP 175 H 0.01 0.11 0.21 -0.55 8.40 8.18 1j1tA1 ASP 175 HA 0.00 0.04 0.55 -0.75 4.63 4.46 1j1tA1 ASP 175 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 1j1tA1 ASP 175 HB3 0.01 0.02 0.06 -0.04 2.70 2.76 1j1tA1 ASP 176 H 0.02 0.08 0.22 -0.55 8.40 8.18 1j1tA1 ASP 176 HA 0.02 0.16 0.68 -0.75 4.63 4.75 1j1tA1 ASP 176 HB2 0.01 0.17 -0.17 -0.04 2.71 2.67 1j1tA1 ASP 176 HB3 0.03 0.03 0.02 -0.04 2.70 2.73 1j1tA1 SER 177 H 0.03 0.20 0.08 -0.55 8.46 8.23 1j1tA1 SER 177 HA 0.04 -0.01 0.36 -0.75 4.49 4.13 1j1tA1 SER 177 HB2 0.03 0.09 0.03 -0.04 3.95 4.07 1j1tA1 SER 177 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 1j1tA1 GLN 178 H 0.07 -0.08 -0.39 -0.55 8.47 7.53 1j1tA1 GLN 178 HA 0.08 0.34 0.58 -0.75 4.36 4.61 1j1tA1 GLN 178 HB2 0.09 -0.14 0.04 -0.04 2.15 2.09 1j1tA1 GLN 178 HB3 0.08 0.11 0.07 -0.04 2.02 2.24 1j1tA1 GLN 178 HG2 0.05 -0.21 -0.39 -0.04 2.40 1.81 1j1tA1 GLN 178 HG3 0.04 -0.01 -0.08 -0.04 2.39 2.29 1j1tA1 GLN 178 HE21 0.03 0.08 -0.01 -0.04 6.97 7.03 1j1tA1 GLN 178 HE22 0.04 -0.20 -0.28 -0.04 7.69 7.21 1j1tA1 SER 179 H 0.10 0.29 -0.27 -0.55 8.46 8.04 1j1tA1 SER 179 HA 0.16 0.25 0.49 -0.75 4.49 4.62 1j1tA1 SER 179 HB2 0.10 -0.04 -0.01 -0.04 3.95 3.97 1j1tA1 SER 179 HB3 0.07 -0.15 0.07 -0.04 3.93 3.87 1j1tA1 TYR 180 H 0.04 0.42 0.26 -0.55 8.29 8.46 1j1tA1 TYR 180 HA 0.15 0.04 0.55 -0.75 4.56 4.54 1j1tA1 TYR 180 HB2 0.06 -0.01 0.04 -0.04 3.06 3.12 1j1tA1 TYR 180 HB3 0.07 0.18 -0.22 -0.04 2.98 2.97 1j1tA1 TYR 180 HD2 0.06 0.07 -0.24 -0.04 7.15 7.00 1j1tA1 TYR 180 HE2 0.07 0.07 -0.17 -0.04 6.85 6.78 1j1tA1 PHE 181 H 0.34 0.14 0.15 -0.55 8.34 8.42 1j1tA1 PHE 181 HA -0.23 0.24 0.88 -0.75 4.62 4.76 1j1tA1 PHE 181 HB2 -0.03 -0.03 0.02 -0.04 3.15 3.08 1j1tA1 PHE 181 HB3 0.10 -0.03 0.04 -0.04 3.06 3.14 1j1tA1 PHE 181 HD2 -0.53 -0.04 -0.21 -0.04 7.28 6.46 1j1tA1 PHE 181 HE2 -0.75 -0.04 -0.16 -0.04 7.38 6.39 1j1tA1 PHE 181 HZ -0.65 -0.01 -0.08 -0.04 7.32 6.54 1j1tA1 LYS 182 H -1.02 0.61 0.45 -0.55 8.42 7.91 1j1tA1 LYS 182 HA -0.23 0.27 0.92 -0.75 4.32 4.53 1j1tA1 LYS 182 HB2 -0.34 -0.10 -0.06 -0.04 1.87 1.33 1j1tA1 LYS 182 HB3 -0.27 0.07 0.00 -0.04 1.79 1.55 1j1tA1 LYS 182 HG2 0.09 0.03 -0.21 -0.04 1.46 1.33 1j1tA1 LYS 182 HG3 -0.21 0.02 -0.37 -0.04 1.46 0.86 1j1tA1 LYS 182 HD2 -0.07 -0.01 -0.19 -0.04 1.69 1.38 1j1tA1 LYS 182 HD3 0.12 0.04 -0.17 -0.04 1.68 1.62 1j1tA1 LYS 182 HE2 -0.26 -0.02 -0.19 -0.04 2.99 2.48 1j1tA1 LYS 182 HE3 -0.23 -0.03 -0.21 -0.04 2.99 2.48 1j1tA1 PHE 183 H -0.64 0.53 0.32 -0.55 8.34 7.99 1j1tA1 PHE 183 HA -0.58 0.13 0.53 -0.75 4.62 3.94 1j1tA1 PHE 183 HB2 -0.64 0.16 0.19 -0.04 3.15 2.82 1j1tA1 PHE 183 HB3 -1.09 -0.04 -0.15 -0.04 3.06 1.74 1j1tA1 PHE 183 HD2 -0.45 0.01 -0.22 -0.04 7.28 6.58 1j1tA1 PHE 183 HE2 -0.83 -0.01 -0.15 -0.04 7.38 6.36 1j1tA1 PHE 183 HZ -0.51 -0.03 -0.12 -0.04 7.32 6.62 1j1tA1 GLY 184 H -0.38 0.69 0.23 -0.55 8.43 8.42 1j1tA1 GLY 184 HA2 -1.99 0.01 0.35 -0.51 4.01 1.86 1j1tA1 GLY 184 HA3 -1.25 0.13 0.94 -0.51 4.01 3.31 1j1tA1 ASN 185 H -0.34 0.74 0.23 -0.55 8.53 8.62 1j1tA1 ASN 185 HA -0.09 0.13 0.75 -0.75 4.76 4.80 1j1tA1 ASN 185 HB2 0.04 0.02 -0.10 -0.04 2.88 2.80 1j1tA1 ASN 185 HB3 0.09 -0.05 0.13 -0.04 2.79 2.91 1j1tA1 ASN 185 HD21 0.00 -0.09 -0.26 -0.04 7.03 6.64 1j1tA1 ASN 185 HD22 0.06 0.20 -0.03 -0.04 7.74 7.93 1j1tA1 TYR 186 H 0.01 0.54 0.06 -0.55 8.29 8.35 1j1tA1 TYR 186 HA -0.04 0.13 0.87 -0.75 4.56 4.77 1j1tA1 TYR 186 HB2 -0.13 -0.02 -0.12 -0.04 3.06 2.75 1j1tA1 TYR 186 HB3 -0.13 0.00 0.17 -0.04 2.98 2.98 1j1tA1 TYR 186 HD2 -0.06 0.11 -0.27 -0.04 7.15 6.89 1j1tA1 TYR 186 HE2 -0.06 -0.00 -0.31 -0.04 6.85 6.44 1j1tA1 LEU 187 H 0.15 0.48 0.17 -0.55 8.37 8.63 1j1tA1 LEU 187 HA -0.03 0.06 0.63 -0.75 4.35 4.26 1j1tA1 LEU 187 HB2 -0.07 -0.05 0.05 -0.04 1.64 1.53 1j1tA1 LEU 187 HB3 -0.09 -0.04 0.16 -0.04 1.64 1.63 1j1tA1 LEU 187 HG -0.27 0.08 -0.19 -0.04 1.64 1.23 1j1tA1 LEU 187 HD13 -0.06 0.03 -0.03 -0.04 0.93 0.83 1j1tA1 LEU 187 HD23 -0.80 -0.01 -0.09 -0.04 0.89 -0.05 1j1tA1 GLN 188 H -0.02 0.71 0.46 -0.55 8.47 9.08 1j1tA1 GLN 188 HA -0.13 0.17 0.66 -0.75 4.36 4.31 1j1tA1 GLN 188 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 1j1tA1 GLN 188 HB3 -0.04 0.01 -0.09 -0.04 2.02 1.86 1j1tA1 GLN 188 HG2 -0.15 0.05 -0.04 -0.04 2.40 2.21 1j1tA1 GLN 188 HG3 -0.01 -0.07 -0.17 -0.04 2.39 2.10 1j1tA1 GLN 188 HE21 -2.16 -0.08 -0.24 -0.04 6.97 4.45 1j1tA1 GLN 188 HE22 -0.91 0.33 -0.21 -0.04 7.69 6.86 1j1tA1 SER 189 H -0.07 0.73 0.35 -0.55 8.46 8.92 1j1tA1 SER 189 HA -0.16 0.06 0.56 -0.75 4.49 4.19 1j1tA1 SER 189 HB2 -0.46 -0.10 0.04 -0.04 3.95 3.39 1j1tA1 SER 189 HB3 -0.07 0.09 0.14 -0.04 3.93 4.05 1j1tA1 GLN 190 H 0.05 0.44 0.12 -0.55 8.47 8.53 1j1tA1 GLN 190 HA 0.01 0.17 0.76 -0.75 4.36 4.54 1j1tA1 GLN 190 HB2 0.02 -0.05 -0.51 -0.04 2.15 1.58 1j1tA1 GLN 190 HB3 0.04 -0.02 -0.22 -0.04 2.02 1.77 1j1tA1 GLN 190 HG2 0.03 -0.05 -0.39 -0.04 2.40 1.94 1j1tA1 GLN 190 HG3 0.02 0.03 -0.51 -0.04 2.39 1.89 1j1tA1 GLN 190 HE21 0.03 -0.11 -0.06 -0.04 6.97 6.79 1j1tA1 GLN 190 HE22 0.03 0.64 0.04 -0.04 7.69 8.35 1j1tA1 ASP 191 H 0.02 0.60 0.11 -0.55 8.40 8.58 1j1tA1 ASP 191 HA 0.05 0.20 0.57 -0.75 4.63 4.70 1j1tA1 ASP 191 HB2 0.04 0.14 0.11 -0.04 2.71 2.95 1j1tA1 ASP 191 HB3 0.05 -0.24 0.20 -0.04 2.70 2.66 1j1tA1 PRO 192 HA -0.04 0.05 0.45 -0.51 4.44 4.38 1j1tA1 PRO 192 HB2 -0.27 -0.10 0.24 -0.04 2.28 2.11 1j1tA1 PRO 192 HB3 -0.07 0.31 0.26 -0.04 2.02 2.48 1j1tA1 PRO 192 HG2 -0.21 -0.06 0.13 -0.04 2.03 1.85 1j1tA1 PRO 192 HG3 -0.06 0.13 0.20 -0.04 2.03 2.26 1j1tA1 PRO 192 HD2 0.09 0.02 0.31 -0.04 3.68 4.07 1j1tA1 PRO 192 HD3 0.04 0.37 0.36 -0.04 3.65 4.38 1j1tA1 TYR 193 H 0.12 0.10 -0.19 -0.55 8.29 7.77 1j1tA1 TYR 193 HA -0.01 0.12 0.63 -0.75 4.56 4.55 1j1tA1 TYR 193 HB2 -0.00 -0.07 0.11 -0.04 3.06 3.06 1j1tA1 TYR 193 HB3 -0.01 0.07 -0.04 -0.04 2.98 2.96 1j1tA1 TYR 193 HD2 -0.01 -0.00 0.02 -0.04 7.15 7.12 1j1tA1 TYR 193 HE2 -0.01 0.06 -0.04 -0.04 6.85 6.82 1j1tA1 THR 194 H 0.13 0.00 -0.02 -0.55 8.28 7.84 1j1tA1 THR 194 HA 0.05 0.24 0.69 -0.75 4.39 4.62 1j1tA1 THR 194 HB 0.03 0.06 0.08 -0.04 4.32 4.45 1j1tA1 THR 194 HG23 0.05 0.01 -0.01 -0.04 1.22 1.22 1j1tA1 LEU 195 H 0.04 0.36 -0.15 -0.55 8.37 8.07 1j1tA1 LEU 195 HA 0.02 0.13 0.21 -0.75 4.35 3.95 1j1tA1 LEU 195 HB2 0.01 0.27 0.16 -0.04 1.64 2.05 1j1tA1 LEU 195 HB3 0.01 -0.06 0.10 -0.04 1.64 1.65 1j1tA1 LEU 195 HG 0.00 0.07 -0.59 -0.04 1.64 1.08 1j1tA1 LEU 195 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1j1tA1 LEU 195 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.72 1j1tA1 ASP 196 H 0.03 -0.10 -0.38 -0.55 8.40 7.40 1j1tA1 ASP 196 HA 0.02 0.12 0.52 -0.75 4.63 4.53 1j1tA1 ASP 196 HB2 0.01 -0.10 0.02 -0.04 2.71 2.60 1j1tA1 ASP 196 HB3 0.01 0.11 -0.01 -0.04 2.70 2.77 1j1tA1 LYS 197 H 0.02 0.10 0.17 -0.55 8.42 8.16 1j1tA1 LYS 197 HA 0.01 0.16 0.65 -0.75 4.32 4.39 1j1tA1 LYS 197 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 1j1tA1 LYS 197 HB3 0.04 0.09 -0.00 -0.04 1.79 1.88 1j1tA1 LYS 197 HG2 0.03 0.05 -0.00 -0.04 1.46 1.49 1j1tA1 LYS 197 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 1j1tA1 LYS 197 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 1j1tA1 LYS 197 HD3 0.05 0.02 -0.02 -0.04 1.68 1.70 1j1tA1 LYS 197 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 1j1tA1 LYS 197 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1j1tA1 CYS 198 H -0.01 0.67 0.24 -0.55 8.50 8.86 1j1tA1 CYS 198 HA -0.03 0.12 0.82 -0.75 4.58 4.74 1j1tA1 CYS 198 HB2 -0.04 -0.01 -0.14 -0.04 2.97 2.74 1j1tA1 CYS 198 HB3 -0.09 -0.02 -0.13 -0.04 2.97 2.68 1j1tA1 GLY 199 H -0.09 0.09 0.08 -0.55 8.43 7.97 1j1tA1 GLY 199 HA2 -0.27 -0.02 0.24 -0.51 4.01 3.44 1j1tA1 GLY 199 HA3 -0.28 0.17 0.56 -0.51 4.01 3.95 1j1tA1 GLU 200 H -0.62 0.16 0.11 -0.55 8.60 7.69 1j1tA1 GLU 200 HA -0.09 0.19 0.86 -0.75 4.29 4.49 1j1tA1 GLU 200 HB2 -0.13 0.01 -0.08 -0.04 2.09 1.84 1j1tA1 GLU 200 HB3 -0.21 -0.10 0.11 -0.04 1.99 1.75 1j1tA1 GLU 200 HG2 -0.07 0.22 -0.18 -0.04 2.34 2.26 1j1tA1 GLU 200 HG3 -0.06 0.01 0.04 -0.04 2.34 2.29 1j1tA1 ALA 201 H 0.02 0.15 0.10 -0.55 8.40 8.12 1j1tA1 ALA 201 HA 0.27 0.12 0.38 -0.75 4.34 4.35 1j1tA1 ALA 201 HB3 0.08 0.10 0.14 -0.04 1.41 1.69 1j1tA1 GLY 202 H 0.23 0.21 0.16 -0.55 8.43 8.48 1j1tA1 GLY 202 HA2 0.10 -0.01 0.28 -0.51 4.01 3.88 1j1tA1 GLY 202 HA3 0.05 0.09 0.47 -0.51 4.01 4.11 1j1tA1 ASN 203 H -0.10 0.56 -0.39 -0.55 8.53 8.05 1j1tA1 ASN 203 HA -0.03 0.13 0.85 -0.75 4.76 4.96 1j1tA1 ASN 203 HB2 -0.12 0.12 -0.06 -0.04 2.88 2.79 1j1tA1 ASN 203 HB3 -0.32 0.05 0.24 -0.04 2.79 2.73 1j1tA1 ASN 203 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.90 1j1tA1 ASN 203 HD22 -0.10 0.08 -0.00 -0.04 7.74 7.67 1j1tA1 SER 204 H 0.10 0.31 0.07 -0.55 8.46 8.39 1j1tA1 SER 204 HA 0.49 0.10 0.33 -0.75 4.49 4.67 1j1tA1 SER 204 HB2 0.26 0.07 0.10 -0.04 3.95 4.34 1j1tA1 SER 204 HB3 0.20 -0.03 0.11 -0.04 3.93 4.17 1j1tA1 ASN 205 H 0.06 0.14 -0.10 -0.55 8.53 8.08 1j1tA1 ASN 205 HA 0.13 0.12 0.44 -0.75 4.76 4.69 1j1tA1 ASN 205 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.88 1j1tA1 ASN 205 HB3 0.00 0.04 -0.02 -0.04 2.79 2.77 1j1tA1 ASN 205 HD21 0.04 0.04 0.01 -0.04 7.03 7.08 1j1tA1 ASN 205 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 1j1tA1 SER 206 H -0.20 0.22 -0.38 -0.55 8.46 7.55 1j1tA1 SER 206 HA -0.19 0.07 0.44 -0.75 4.49 4.05 1j1tA1 SER 206 HB2 -0.31 -0.04 0.11 -0.04 3.95 3.67 1j1tA1 SER 206 HB3 -0.28 0.02 0.13 -0.04 3.93 3.75 1j1tA1 PHE 207 H -0.47 0.37 -0.17 -0.55 8.34 7.52 1j1tA1 PHE 207 HA -0.60 0.04 0.41 -0.75 4.62 3.72 1j1tA1 PHE 207 HB2 -0.84 0.16 0.03 -0.04 3.15 2.46 1j1tA1 PHE 207 HB3 -1.03 -0.04 -0.09 -0.04 3.06 1.86 1j1tA1 PHE 207 HD2 -0.22 0.01 -0.12 -0.04 7.28 6.91 1j1tA1 PHE 207 HE2 -0.04 0.04 -0.13 -0.04 7.38 7.21 1j1tA1 PHE 207 HZ -0.01 0.12 -0.21 -0.04 7.32 7.19 1j1tA1 LYS 208 H -0.20 0.41 -0.20 -0.55 8.42 7.88 1j1tA1 LYS 208 HA -0.35 0.06 0.37 -0.75 4.32 3.65 1j1tA1 LYS 208 HB2 0.47 0.04 0.09 -0.04 1.87 2.43 1j1tA1 LYS 208 HB3 0.09 0.10 0.19 -0.04 1.79 2.13 1j1tA1 LYS 208 HG2 0.13 -0.02 -0.27 -0.04 1.46 1.26 1j1tA1 LYS 208 HG3 0.39 0.03 0.01 -0.04 1.46 1.84 1j1tA1 LYS 208 HD2 0.25 0.01 -0.01 -0.04 1.69 1.90 1j1tA1 LYS 208 HD3 0.13 -0.03 -0.00 -0.04 1.68 1.74 1j1tA1 LYS 208 HE2 0.11 -0.02 -0.05 -0.04 2.99 2.99 1j1tA1 LYS 208 HE3 0.17 0.03 -0.02 -0.04 2.99 3.13 1j1tA1 ASN 209 H -0.11 0.48 -0.20 -0.55 8.53 8.15 1j1tA1 ASN 209 HA -0.02 0.03 0.42 -0.75 4.76 4.45 1j1tA1 ASN 209 HB2 -0.11 0.10 0.15 -0.04 2.88 2.98 1j1tA1 ASN 209 HB3 -0.06 -0.04 -0.00 -0.04 2.79 2.65 1j1tA1 ASN 209 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.91 1j1tA1 ASN 209 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.61 1j1tA1 CYS 210 H -0.25 0.45 -0.23 -0.55 8.50 7.93 1j1tA1 CYS 210 HA -0.14 -0.01 0.34 -0.75 4.58 4.03 1j1tA1 CYS 210 HB2 -0.56 0.11 0.12 -0.04 2.97 2.60 1j1tA1 CYS 210 HB3 -0.35 -0.04 -0.11 -0.04 2.97 2.43 1j1tA1 PHE 211 H -0.44 0.65 -0.11 -0.55 8.34 7.90 1j1tA1 PHE 211 HA -0.02 -0.02 0.38 -0.75 4.62 4.21 1j1tA1 PHE 211 HB2 -0.11 0.11 0.09 -0.04 3.15 3.21 1j1tA1 PHE 211 HB3 0.02 0.13 0.06 -0.04 3.06 3.23 1j1tA1 PHE 211 HD2 -0.43 0.01 -0.08 -0.04 7.28 6.74 1j1tA1 PHE 211 HE2 -0.34 0.07 -0.26 -0.04 7.38 6.81 1j1tA1 PHE 211 HZ -0.16 0.09 -0.18 -0.04 7.32 7.03 1j1tA1 GLU 212 H 0.06 0.42 -0.33 -0.55 8.60 8.21 1j1tA1 GLU 212 HA 0.10 0.03 0.38 -0.75 4.29 4.04 1j1tA1 GLU 212 HB2 0.03 0.10 0.19 -0.04 2.09 2.38 1j1tA1 GLU 212 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.93 1j1tA1 GLU 212 HG2 0.10 -0.05 0.01 -0.04 2.34 2.36 1j1tA1 GLU 212 HG3 0.11 0.25 0.07 -0.04 2.34 2.73 1j1tA1 ASP 213 H 0.01 0.65 -0.03 -0.55 8.40 8.48 1j1tA1 ASP 213 HA 0.03 0.03 0.44 -0.75 4.63 4.38 1j1tA1 ASP 213 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 1j1tA1 ASP 213 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 1j1tA1 LEU 214 H 0.05 0.48 -0.27 -0.55 8.37 8.09 1j1tA1 LEU 214 HA 0.07 0.04 0.57 -0.75 4.35 4.27 1j1tA1 LEU 214 HB2 0.14 0.00 0.07 -0.04 1.64 1.81 1j1tA1 LEU 214 HB3 0.11 -0.02 0.10 -0.04 1.64 1.78 1j1tA1 LEU 214 HG 0.00 0.12 -0.04 -0.04 1.64 1.68 1j1tA1 LEU 214 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1j1tA1 LEU 214 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 1j1tA1 GLY 215 H 0.08 0.34 -0.59 -0.55 8.43 7.72 1j1tA1 GLY 215 HA2 0.07 0.06 0.28 -0.51 4.01 3.91 1j1tA1 GLY 215 HA3 0.07 0.03 0.45 -0.51 4.01 4.05 1j1tA1 ILE 216 H 0.14 0.50 -0.14 -0.55 8.25 8.20 1j1tA1 ILE 216 HA 0.09 0.03 0.72 -0.75 4.18 4.27 1j1tA1 ILE 216 HB 0.18 -0.02 0.18 -0.04 1.89 2.18 1j1tA1 ILE 216 HG12 0.19 0.01 -0.16 -0.04 1.49 1.49 1j1tA1 ILE 216 HG13 0.22 -0.03 -0.04 -0.04 1.21 1.32 1j1tA1 ILE 216 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.76 1j1tA1 ILE 216 HD13 0.11 0.01 -0.30 -0.04 0.88 0.66 1j1tA1 THR 217 H 0.07 0.26 0.12 -0.55 8.28 8.19 1j1tA1 THR 217 HA 0.08 0.21 0.73 -0.75 4.39 4.65 1j1tA1 THR 217 HB 0.06 -0.01 0.09 -0.04 4.32 4.41 1j1tA1 THR 217 HG23 0.07 0.01 -0.17 -0.04 1.22 1.09 1j1tA1 GLU 218 H 0.04 0.10 0.04 -0.55 8.60 8.24 1j1tA1 GLU 218 HA 0.02 0.19 0.76 -0.75 4.29 4.51 1j1tA1 GLU 218 HB2 0.04 0.09 -0.20 -0.04 2.09 1.98 1j1tA1 GLU 218 HB3 0.04 -0.12 -0.01 -0.04 1.99 1.86 1j1tA1 GLU 218 HG2 0.01 0.07 -0.30 -0.04 2.34 2.08 1j1tA1 GLU 218 HG3 0.02 0.06 -0.05 -0.04 2.34 2.33 1j1tA1 SER 219 H 0.00 0.20 -0.06 -0.55 8.46 8.05 1j1tA1 SER 219 HA -0.03 0.14 0.61 -0.75 4.49 4.45 1j1tA1 SER 219 HB2 -0.05 0.11 -0.06 -0.04 3.95 3.91 1j1tA1 SER 219 HB3 -0.05 -0.09 0.04 -0.04 3.93 3.80 1j1tA1 LYS 220 H -0.02 0.78 0.31 -0.55 8.42 8.95 1j1tA1 LYS 220 HA 0.03 0.38 1.09 -0.75 4.32 5.07 1j1tA1 LYS 220 HB2 0.00 -0.04 -0.07 -0.04 1.87 1.72 1j1tA1 LYS 220 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.85 1j1tA1 LYS 220 HG2 0.01 -0.00 -0.38 -0.04 1.46 1.05 1j1tA1 LYS 220 HG3 0.00 0.02 -0.14 -0.04 1.46 1.31 1j1tA1 LYS 220 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 1j1tA1 LYS 220 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.52 1j1tA1 LYS 220 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.88 1j1tA1 LYS 220 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.84 1j1tA1 VAL 221 H 0.09 0.57 0.29 -0.55 8.24 8.64 1j1tA1 VAL 221 HA 0.03 0.29 1.08 -0.75 4.13 4.78 1j1tA1 VAL 221 HB 0.16 -0.05 0.14 -0.04 2.12 2.32 1j1tA1 VAL 221 HG13 0.07 0.02 -0.16 -0.04 0.97 0.86 1j1tA1 VAL 221 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 1j1tA1 THR 222 H 0.01 0.66 0.34 -0.55 8.28 8.74 1j1tA1 THR 222 HA 0.01 0.31 1.13 -0.75 4.39 5.09 1j1tA1 THR 222 HB -0.02 -0.05 0.18 -0.04 4.32 4.38 1j1tA1 THR 222 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.05 1j1tA1 MET 223 H 0.05 0.70 0.42 -0.55 8.47 9.09 1j1tA1 MET 223 HA -0.00 0.42 1.23 -0.75 4.52 5.42 1j1tA1 MET 223 HB2 0.29 -0.06 0.12 -0.04 2.15 2.46 1j1tA1 MET 223 HB3 0.13 0.00 -0.02 -0.04 2.03 2.10 1j1tA1 MET 223 HG2 0.09 0.05 -0.17 -0.04 2.63 2.55 1j1tA1 MET 223 HG3 0.31 -0.01 -0.28 -0.04 2.56 2.53 1j1tA1 MET 223 HE3 0.05 0.01 -0.01 -0.04 2.10 2.11 1j1tA1 THR 224 H -0.05 0.59 0.40 -0.55 8.28 8.67 1j1tA1 THR 224 HA -0.03 0.24 0.95 -0.75 4.39 4.80 1j1tA1 THR 224 HB -0.04 0.03 0.19 -0.04 4.32 4.46 1j1tA1 THR 224 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.03 1j1tA1 ASN 225 H -0.05 0.33 0.22 -0.55 8.53 8.48 1j1tA1 ASN 225 HA -0.06 0.15 0.35 -0.75 4.76 4.44 1j1tA1 ASN 225 HB2 -0.08 0.00 -0.07 -0.04 2.88 2.68 1j1tA1 ASN 225 HB3 -0.08 -0.01 0.18 -0.04 2.79 2.83 1j1tA1 ASN 225 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 1j1tA1 ASN 225 HD22 -0.06 -0.04 -0.03 -0.04 7.74 7.57 1j1tA1 VAL 226 H -0.08 0.08 -0.18 -0.55 8.24 7.51 1j1tA1 VAL 226 HA -0.28 0.38 0.84 -0.75 4.13 4.32 1j1tA1 VAL 226 HB -0.07 -0.06 0.00 -0.04 2.12 1.95 1j1tA1 VAL 226 HG13 -0.26 -0.01 -0.11 -0.04 0.97 0.55 1j1tA1 VAL 226 HG23 -0.03 -0.03 -0.24 -0.04 0.95 0.61 1j1tA1 THR 227 H -0.40 0.59 0.40 -0.55 8.28 8.33 1j1tA1 THR 227 HA -0.07 0.11 0.79 -0.75 4.39 4.47 1j1tA1 THR 227 HB -0.09 -0.03 -0.02 -0.04 4.32 4.14 1j1tA1 THR 227 HG23 -0.08 0.02 -0.26 -0.04 1.22 0.85 1j1tA1 TYR 228 H 0.06 0.21 0.16 -0.55 8.29 8.17 1j1tA1 TYR 228 HA -0.03 0.45 1.04 -0.75 4.56 5.27 1j1tA1 TYR 228 HB2 0.14 0.02 -0.13 -0.04 3.06 3.05 1j1tA1 TYR 228 HB3 0.16 -0.11 0.04 -0.04 2.98 3.03 1j1tA1 TYR 228 HD2 0.20 -0.03 -0.12 -0.04 7.15 7.16 1j1tA1 TYR 228 HE2 -0.12 -0.02 -0.17 -0.04 6.85 6.50 1j1tA1 THR 229 H -0.49 0.58 0.36 -0.55 8.28 8.18 1j1tA1 THR 229 HA -0.19 0.16 0.96 -0.75 4.39 4.56 1j1tA1 THR 229 HB -0.14 -0.07 0.12 -0.04 4.32 4.19 1j1tA1 THR 229 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.09 1j1tA1 ARG 230 H -0.15 0.24 0.14 -0.55 8.46 8.15 1j1tA1 ARG 230 HA -0.19 0.24 0.91 -0.75 4.34 4.55 1j1tA1 ARG 230 HB2 -0.21 -0.02 -0.21 -0.04 1.90 1.43 1j1tA1 ARG 230 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.80 1j1tA1 ARG 230 HG2 0.01 0.00 -0.29 -0.04 1.67 1.35 1j1tA1 ARG 230 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.57 1j1tA1 ARG 230 HD2 0.16 -0.05 -0.08 -0.04 3.22 3.21 1j1tA1 ARG 230 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.17 1j1tA1 GLU 231 H -0.01 0.64 0.24 -0.55 8.60 8.94 1j1tA1 GLU 231 HA 0.03 0.15 0.94 -0.75 4.29 4.65 1j1tA1 GLU 231 HB2 0.09 -0.03 0.21 -0.04 2.09 2.31 1j1tA1 GLU 231 HB3 0.06 0.03 0.03 -0.04 1.99 2.06 1j1tA1 GLU 231 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 1j1tA1 GLU 231 HG3 0.04 -0.10 -0.35 -0.04 2.34 1.88 1j1tA1 THR 232 H 0.04 0.22 0.12 -0.55 8.28 8.11 1j1tA1 THR 232 HA 0.11 0.26 1.08 -0.75 4.39 5.08 1j1tA1 THR 232 HB 0.04 -0.04 0.13 -0.04 4.32 4.41 1j1tA1 THR 232 HG23 0.06 0.06 -0.05 -0.04 1.22 1.26 1j1tA1 ASN 233 H 0.16 0.44 0.13 -0.55 8.53 8.71 1j1tA1 ASN 233 HA 0.05 0.23 0.74 -0.75 4.76 5.02 1j1tA1 ASN 233 HB2 0.01 0.00 0.04 -0.04 2.88 2.90 1j1tA1 ASN 233 HB3 0.07 0.01 -0.19 -0.04 2.79 2.64 1j1tA1 ASN 233 HD21 -0.37 0.02 -0.04 -0.04 7.03 6.60 1j1tA1 ASN 233 HD22 -0.08 -0.02 -0.04 -0.04 7.74 7.56