============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 6.113 44.460 -0.295 -99.200 -91.000 TYR 11 0.840 7.683 39.162 5.804 -99.200 -91.000 TYR 24 0.840 2.361 30.785 -11.165 -99.200 -91.000 HIS 27 0.900 -2.751 28.609 -9.235 -99.200 -91.000 TYR 38 0.840 -2.402 28.937 3.834 -99.200 -91.000 HIS 40 0.900 -6.497 29.223 1.418 -99.200 -91.000 PHE 42 1.000 -7.053 38.248 -0.193 -99.200 -91.000 TRP 45 1.040 -14.367 36.804 2.249 -99.200 -91.000 TRP6 45 1.020 -16.256 36.550 0.841 -99.200 -91.000 PHE 48 1.000 -6.921 44.200 1.853 -99.200 -91.000 PHE 50 1.000 -4.907 42.857 -3.531 -99.200 -91.000 TYR 56 0.840 -6.892 39.559 -6.816 -99.200 -91.000 TYR 57 0.840 -5.462 31.218 -7.291 -99.200 -91.000 TYR 59 0.840 2.972 29.172 -0.197 -99.200 -91.000 TYR 68 0.840 2.801 27.155 5.283 -99.200 -91.000 PHE 80 1.000 0.171 32.999 -5.960 -99.200 -91.000 HIS 92 0.900 -5.633 36.788 8.972 -99.200 -91.000 PHE 100 1.000 -5.849 38.018 5.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttoA1 ALA 1 HA -0.02 -0.11 0.16 -0.75 4.34 3.61 1ttoA1 ALA 1 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.32 1ttoA1 CYS 2 H -0.03 0.03 0.00 -0.55 8.50 7.96 1ttoA1 CYS 2 HA -0.02 0.01 0.37 -0.75 4.58 4.18 1ttoA1 CYS 2 HB2 -0.02 0.01 -0.16 -0.04 2.97 2.76 1ttoA1 CYS 2 HB3 0.00 -0.02 0.02 -0.04 2.97 2.93 1ttoA1 ASP 3 H -0.02 0.03 0.20 -0.55 8.40 8.06 1ttoA1 ASP 3 HA -0.21 0.13 0.44 -0.75 4.63 4.25 1ttoA1 ASP 3 HB2 0.03 0.05 0.25 -0.04 2.71 3.00 1ttoA1 ASP 3 HB3 -0.32 0.01 0.02 -0.04 2.70 2.37 1ttoA1 TYR 4 H 0.09 0.45 0.01 -0.55 8.29 8.29 1ttoA1 TYR 4 HA 0.01 0.17 0.67 -0.75 4.56 4.66 1ttoA1 TYR 4 HB2 0.14 -0.06 -0.06 -0.04 3.06 3.04 1ttoA1 TYR 4 HB3 0.08 -0.03 -0.15 -0.04 2.98 2.84 1ttoA1 TYR 4 HD2 0.01 -0.02 -0.24 -0.04 7.15 6.85 1ttoA1 TYR 4 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.68 1ttoA1 THR 5 H 0.10 0.08 -0.01 -0.55 8.28 7.91 1ttoA1 THR 5 HA -0.02 0.42 0.99 -0.75 4.39 5.03 1ttoA1 THR 5 HB 0.01 -0.10 0.13 -0.04 4.32 4.32 1ttoA1 THR 5 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.93 1ttoA1 CYS 6 H -0.03 0.58 0.04 -0.55 8.50 8.54 1ttoA1 CYS 6 HA 0.05 0.15 0.76 -0.75 4.58 4.79 1ttoA1 CYS 6 HB2 0.13 -0.04 0.13 -0.04 2.97 3.15 1ttoA1 CYS 6 HB3 0.10 -0.00 -0.07 -0.04 2.97 2.96 1ttoA1 GLY 7 H 0.03 0.27 0.00 -0.55 8.43 8.19 1ttoA1 GLY 7 HA2 0.02 0.11 0.26 -0.51 4.01 3.90 1ttoA1 GLY 7 HA3 0.02 -0.03 0.52 -0.51 4.01 4.01 1ttoA1 SER 8 H -0.01 0.11 0.20 -0.55 8.46 8.21 1ttoA1 SER 8 HA -0.03 0.27 0.88 -0.75 4.49 4.86 1ttoA1 SER 8 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 1ttoA1 SER 8 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 1ttoA1 ASN 9 H -0.08 0.52 -0.10 -0.55 8.53 8.32 1ttoA1 ASN 9 HA -0.20 0.16 0.87 -0.75 4.76 4.83 1ttoA1 ASN 9 HB2 -0.26 0.06 0.15 -0.04 2.88 2.79 1ttoA1 ASN 9 HB3 -0.76 0.04 -0.04 -0.04 2.79 1.99 1ttoA1 ASN 9 HD21 0.04 -0.06 0.07 -0.04 7.03 7.04 1ttoA1 ASN 9 HD22 0.07 0.02 0.07 -0.04 7.74 7.86 1ttoA1 CYS 10 H -0.26 0.22 0.18 -0.55 8.50 8.08 1ttoA1 CYS 10 HA -0.15 0.23 0.92 -0.75 4.58 4.83 1ttoA1 CYS 10 HB2 -0.08 0.05 0.02 -0.04 2.97 2.91 1ttoA1 CYS 10 HB3 -0.10 0.00 0.19 -0.04 2.97 3.02 1ttoA1 TYR 11 H 0.04 0.90 0.32 -0.55 8.29 8.99 1ttoA1 TYR 11 HA 0.04 0.19 1.05 -0.75 4.56 5.09 1ttoA1 TYR 11 HB2 0.11 -0.02 -0.04 -0.04 3.06 3.06 1ttoA1 TYR 11 HB3 0.05 -0.00 -0.07 -0.04 2.98 2.92 1ttoA1 TYR 11 HD2 0.01 -0.00 -0.16 -0.04 7.15 6.95 1ttoA1 TYR 11 HE2 -0.01 0.08 -0.22 -0.04 6.85 6.66 1ttoA1 SER 12 H 0.17 0.15 0.20 -0.55 8.46 8.44 1ttoA1 SER 12 HA 0.09 0.14 0.79 -0.75 4.49 4.77 1ttoA1 SER 12 HB2 0.05 0.01 0.20 -0.04 3.95 4.18 1ttoA1 SER 12 HB3 0.06 0.16 0.12 -0.04 3.93 4.23 1ttoA1 SER 13 H 0.08 0.26 0.21 -0.55 8.46 8.45 1ttoA1 SER 13 HA 0.23 0.12 0.41 -0.75 4.49 4.51 1ttoA1 SER 13 HB2 0.04 0.01 0.10 -0.04 3.95 4.06 1ttoA1 SER 13 HB3 0.07 0.07 0.07 -0.04 3.93 4.10 1ttoA1 SER 14 H 0.05 0.08 -0.15 -0.55 8.46 7.89 1ttoA1 SER 14 HA 0.01 0.15 0.50 -0.75 4.49 4.40 1ttoA1 SER 14 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 1ttoA1 SER 14 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1ttoA1 ASP 15 H 0.06 0.00 -0.32 -0.55 8.40 7.59 1ttoA1 ASP 15 HA 0.01 0.12 0.39 -0.75 4.63 4.40 1ttoA1 ASP 15 HB2 0.12 0.14 0.21 -0.04 2.71 3.14 1ttoA1 ASP 15 HB3 0.02 0.06 -0.04 -0.04 2.70 2.69 1ttoA1 VAL 16 H 0.00 0.43 -0.18 -0.55 8.24 7.95 1ttoA1 VAL 16 HA -0.19 0.03 0.39 -0.75 4.13 3.61 1ttoA1 VAL 16 HB -0.04 0.09 0.11 -0.04 2.12 2.24 1ttoA1 VAL 16 HG13 -0.25 0.00 -0.14 -0.04 0.97 0.54 1ttoA1 VAL 16 HG23 -0.40 0.02 -0.10 -0.04 0.95 0.43 1ttoA1 SER 17 H -0.03 0.53 -0.16 -0.55 8.46 8.25 1ttoA1 SER 17 HA -0.07 0.01 0.33 -0.75 4.49 4.00 1ttoA1 SER 17 HB2 -0.03 0.08 0.13 -0.04 3.95 4.09 1ttoA1 SER 17 HB3 -0.05 -0.01 0.02 -0.04 3.93 3.85 1ttoA1 THR 18 H -0.03 0.57 -0.23 -0.55 8.28 8.04 1ttoA1 THR 18 HA -0.03 0.02 0.47 -0.75 4.39 4.09 1ttoA1 THR 18 HB -0.02 0.13 0.20 -0.04 4.32 4.60 1ttoA1 THR 18 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1ttoA1 ALA 19 H -0.05 0.50 -0.09 -0.55 8.40 8.21 1ttoA1 ALA 19 HA 0.08 0.00 0.47 -0.75 4.34 4.13 1ttoA1 ALA 19 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 1ttoA1 GLN 20 H -0.07 0.77 -0.08 -0.55 8.47 8.54 1ttoA1 GLN 20 HA -0.12 -0.01 0.34 -0.75 4.36 3.81 1ttoA1 GLN 20 HB2 -0.10 -0.02 0.02 -0.04 2.15 2.00 1ttoA1 GLN 20 HB3 -0.13 0.10 0.13 -0.04 2.02 2.08 1ttoA1 GLN 20 HG2 -0.29 0.03 -0.31 -0.04 2.40 1.78 1ttoA1 GLN 20 HG3 -0.24 -0.05 -0.12 -0.04 2.39 1.94 1ttoA1 GLN 20 HE21 -0.10 -0.03 -0.28 -0.04 6.97 6.52 1ttoA1 GLN 20 HE22 -0.21 0.03 -0.31 -0.04 7.69 7.15 1ttoA1 ALA 21 H -0.11 0.81 -0.11 -0.55 8.40 8.44 1ttoA1 ALA 21 HA -0.14 -0.01 0.39 -0.75 4.34 3.82 1ttoA1 ALA 21 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 1ttoA1 ALA 22 H -0.11 0.48 -0.19 -0.55 8.40 8.03 1ttoA1 ALA 22 HA -0.12 0.01 0.46 -0.75 4.34 3.94 1ttoA1 ALA 22 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1ttoA1 GLY 23 H -0.43 0.54 -0.14 -0.55 8.43 7.86 1ttoA1 GLY 23 HA2 -1.08 0.05 0.43 -0.51 4.01 2.90 1ttoA1 GLY 23 HA3 -0.49 0.02 0.29 -0.51 4.01 3.32 1ttoA1 TYR 24 H -0.44 0.73 -0.07 -0.55 8.29 7.96 1ttoA1 TYR 24 HA -0.38 0.01 0.33 -0.75 4.56 3.77 1ttoA1 TYR 24 HB2 -0.70 0.03 0.05 -0.04 3.06 2.39 1ttoA1 TYR 24 HB3 -0.30 0.06 0.08 -0.04 2.98 2.77 1ttoA1 TYR 24 HD2 -0.18 0.01 -0.11 -0.04 7.15 6.83 1ttoA1 TYR 24 HE2 0.05 -0.04 -0.05 -0.04 6.85 6.76 1ttoA1 LYS 25 H -0.12 0.53 -0.16 -0.55 8.42 8.12 1ttoA1 LYS 25 HA -0.10 -0.01 0.36 -0.75 4.32 3.82 1ttoA1 LYS 25 HB2 -0.05 0.02 0.12 -0.04 1.87 1.93 1ttoA1 LYS 25 HB3 -0.09 0.11 0.12 -0.04 1.79 1.89 1ttoA1 LYS 25 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.32 1ttoA1 LYS 25 HG3 -0.06 0.01 -0.20 -0.04 1.46 1.16 1ttoA1 LYS 25 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.65 1ttoA1 LYS 25 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1ttoA1 LYS 25 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1ttoA1 LYS 25 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1ttoA1 LEU 26 H -0.15 0.41 -0.24 -0.55 8.37 7.84 1ttoA1 LEU 26 HA -0.06 -0.04 0.41 -0.75 4.35 3.91 1ttoA1 LEU 26 HB2 -0.09 0.13 0.20 -0.04 1.64 1.84 1ttoA1 LEU 26 HB3 0.03 0.29 0.01 -0.04 1.64 1.93 1ttoA1 LEU 26 HG -0.06 -0.01 0.03 -0.04 1.64 1.56 1ttoA1 LEU 26 HD13 0.07 0.00 -0.06 -0.04 0.93 0.91 1ttoA1 LEU 26 HD23 0.03 -0.03 -0.20 -0.04 0.89 0.64 1ttoA1 HIS 27 H -0.08 0.45 -0.16 -0.55 8.41 8.07 1ttoA1 HIS 27 HA -0.15 0.10 0.46 -0.75 4.63 4.29 1ttoA1 HIS 27 HB2 -0.08 -0.00 0.04 -0.04 3.26 3.17 1ttoA1 HIS 27 HB3 -0.37 0.09 0.19 -0.04 3.20 3.07 1ttoA1 HIS 27 HD2 -0.53 0.01 -0.12 -0.04 6.97 6.28 1ttoA1 HIS 27 HE1 -0.48 -0.03 -0.07 -0.04 7.75 7.12 1ttoA1 GLU 28 H -0.45 0.67 0.03 -0.55 8.60 8.31 1ttoA1 GLU 28 HA -0.46 0.03 0.44 -0.75 4.29 3.54 1ttoA1 GLU 28 HB2 -0.18 -0.06 0.11 -0.04 2.09 1.92 1ttoA1 GLU 28 HB3 -0.59 0.00 0.10 -0.04 1.99 1.46 1ttoA1 GLU 28 HG2 -0.21 0.13 0.10 -0.04 2.34 2.32 1ttoA1 GLU 28 HG3 -0.13 0.01 -0.29 -0.04 2.34 1.89 1ttoA1 ASP 29 H -0.19 0.30 -0.53 -0.55 8.40 7.43 1ttoA1 ASP 29 HA -0.10 0.06 0.66 -0.75 4.63 4.50 1ttoA1 ASP 29 HB2 -0.08 0.10 0.14 -0.04 2.71 2.83 1ttoA1 ASP 29 HB3 -0.06 -0.09 0.08 -0.04 2.70 2.59 1ttoA1 GLY 30 H -0.20 0.34 -0.30 -0.55 8.43 7.73 1ttoA1 GLY 30 HA2 -0.12 0.02 0.33 -0.51 4.01 3.74 1ttoA1 GLY 30 HA3 -0.08 -0.02 0.47 -0.51 4.01 3.87 1ttoA1 GLU 31 H -0.05 0.56 0.03 -0.55 8.60 8.60 1ttoA1 GLU 31 HA 0.01 0.14 0.90 -0.75 4.29 4.58 1ttoA1 GLU 31 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1ttoA1 GLU 31 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 1ttoA1 GLU 31 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.25 1ttoA1 GLU 31 HG3 -0.02 0.14 -0.35 -0.04 2.34 2.07 1ttoA1 THR 32 H 0.06 0.18 0.19 -0.55 8.28 8.16 1ttoA1 THR 32 HA 0.16 0.31 0.70 -0.75 4.39 4.80 1ttoA1 THR 32 HB 0.18 -0.10 -0.30 -0.04 4.32 4.06 1ttoA1 THR 32 HG23 0.12 0.03 -0.47 -0.04 1.22 0.86 1ttoA1 VAL 33 H 0.28 0.72 0.32 -0.55 8.24 9.02 1ttoA1 VAL 33 HA 0.11 0.13 0.78 -0.75 4.13 4.40 1ttoA1 VAL 33 HB 0.13 0.09 -0.17 -0.04 2.12 2.13 1ttoA1 VAL 33 HG13 0.35 0.04 -0.14 -0.04 0.97 1.17 1ttoA1 VAL 33 HG23 -0.02 -0.04 -0.22 -0.04 0.95 0.63 1ttoA1 GLY 34 H 0.09 0.17 0.11 -0.55 8.43 8.26 1ttoA1 GLY 34 HA2 0.14 0.18 0.50 -0.51 4.01 4.33 1ttoA1 GLY 34 HA3 0.36 0.08 0.57 -0.51 4.01 4.52 1ttoA1 SER 35 H 0.14 0.24 0.18 -0.55 8.46 8.47 1ttoA1 SER 35 HA 0.07 0.11 0.39 -0.75 4.49 4.30 1ttoA1 SER 35 HB2 0.05 0.04 0.10 -0.04 3.95 4.10 1ttoA1 SER 35 HB3 0.07 0.01 0.15 -0.04 3.93 4.11 1ttoA1 ASN 36 H 0.15 -0.00 -0.42 -0.55 8.53 7.71 1ttoA1 ASN 36 HA -0.02 0.22 0.78 -0.75 4.76 4.98 1ttoA1 ASN 36 HB2 0.09 -0.05 -0.03 -0.04 2.88 2.85 1ttoA1 ASN 36 HB3 -0.17 0.04 0.05 -0.04 2.79 2.67 1ttoA1 ASN 36 HD21 0.10 -0.01 -0.04 -0.04 7.03 7.04 1ttoA1 ASN 36 HD22 0.21 -0.01 -0.03 -0.04 7.74 7.87 1ttoA1 SER 37 H 0.09 0.47 -0.40 -0.55 8.46 8.06 1ttoA1 SER 37 HA 0.13 0.05 0.18 -0.75 4.49 4.09 1ttoA1 SER 37 HB2 0.02 0.09 -0.19 -0.04 3.95 3.83 1ttoA1 SER 37 HB3 0.08 0.02 -0.01 -0.04 3.93 3.98 1ttoA1 TYR 38 H 0.34 0.45 0.16 -0.55 8.29 8.68 1ttoA1 TYR 38 HA 0.15 0.06 0.64 -0.75 4.56 4.65 1ttoA1 TYR 38 HB2 0.20 -0.02 0.13 -0.04 3.06 3.34 1ttoA1 TYR 38 HB3 0.11 0.01 0.11 -0.04 2.98 3.16 1ttoA1 TYR 38 HD2 -0.11 0.05 -0.03 -0.04 7.15 7.01 1ttoA1 TYR 38 HE2 -0.08 -0.05 -0.10 -0.04 6.85 6.57 1ttoA1 PRO 39 HA 0.41 0.05 0.58 -0.51 4.44 4.97 1ttoA1 PRO 39 HB2 0.26 -0.00 -0.01 -0.04 2.28 2.49 1ttoA1 PRO 39 HB3 0.48 -0.09 0.10 -0.04 2.02 2.47 1ttoA1 PRO 39 HG2 0.20 0.03 -0.01 -0.04 2.03 2.20 1ttoA1 PRO 39 HG3 0.21 0.14 0.08 -0.04 2.03 2.42 1ttoA1 PRO 39 HD2 0.17 0.31 0.36 -0.04 3.68 4.49 1ttoA1 PRO 39 HD3 0.17 0.01 0.23 -0.04 3.65 4.02 1ttoA1 HIS 40 H -0.07 0.28 0.34 -0.55 8.41 8.41 1ttoA1 HIS 40 HA 0.20 0.17 0.68 -0.75 4.63 4.93 1ttoA1 HIS 40 HB2 0.07 -0.13 0.20 -0.04 3.26 3.36 1ttoA1 HIS 40 HB3 0.03 0.37 0.09 -0.04 3.20 3.65 1ttoA1 HIS 40 HD2 -0.40 0.36 -0.29 -0.04 6.97 6.60 1ttoA1 HIS 40 HE1 0.17 -0.10 -0.05 -0.04 7.75 7.73 1ttoA1 GLU 41 H 0.25 0.14 0.16 -0.55 8.60 8.59 1ttoA1 GLU 41 HA -0.19 0.20 0.66 -0.75 4.29 4.21 1ttoA1 GLU 41 HB2 -0.07 0.02 0.13 -0.04 2.09 2.12 1ttoA1 GLU 41 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 1ttoA1 GLU 41 HG2 -0.17 -0.11 -0.50 -0.04 2.34 1.52 1ttoA1 GLU 41 HG3 -0.31 0.16 0.05 -0.04 2.34 2.19 1ttoA1 PHE 42 H -0.04 0.60 0.10 -0.55 8.34 8.45 1ttoA1 PHE 42 HA 0.03 0.09 0.64 -0.75 4.62 4.62 1ttoA1 PHE 42 HB2 -0.09 0.03 -0.16 -0.04 3.15 2.89 1ttoA1 PHE 42 HB3 -0.04 -0.03 -0.15 -0.04 3.06 2.81 1ttoA1 PHE 42 HD2 0.04 0.08 -0.09 -0.04 7.28 7.26 1ttoA1 PHE 42 HE2 -0.05 0.07 -0.08 -0.04 7.38 7.28 1ttoA1 PHE 42 HZ 0.19 -0.01 -0.08 -0.04 7.32 7.38 1ttoA1 ARG 43 H -0.44 0.17 0.10 -0.55 8.46 7.74 1ttoA1 ARG 43 HA -0.59 0.19 0.46 -0.75 4.34 3.64 1ttoA1 ARG 43 HB2 -1.49 -0.09 0.04 -0.04 1.90 0.31 1ttoA1 ARG 43 HB3 -1.93 0.05 0.04 -0.04 1.80 -0.09 1ttoA1 ARG 43 HG2 -0.17 0.06 0.01 -0.04 1.67 1.53 1ttoA1 ARG 43 HG3 -0.17 0.02 -0.00 -0.04 1.67 1.48 1ttoA1 ARG 43 HD2 -0.31 -0.02 -0.32 -0.04 3.22 2.53 1ttoA1 ARG 43 HD3 -0.13 0.04 -0.08 -0.04 3.22 3.01 1ttoA1 ASN 44 H -1.96 0.03 -0.20 -0.55 8.53 5.86 1ttoA1 ASN 44 HA -0.79 -0.05 0.26 -0.75 4.76 3.43 1ttoA1 ASN 44 HB2 -0.14 0.03 -0.23 -0.04 2.88 2.50 1ttoA1 ASN 44 HB3 -0.25 0.28 0.02 -0.04 2.79 2.80 1ttoA1 ASN 44 HD21 -0.16 0.39 0.01 -0.04 7.03 7.23 1ttoA1 ASN 44 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1ttoA1 TRP 45 H -0.31 0.06 -0.14 -0.55 7.97 7.03 1ttoA1 TRP 45 HA -0.13 0.19 0.37 -0.75 4.62 4.29 1ttoA1 TRP 45 HB2 -0.05 -0.04 0.00 -0.04 3.23 3.10 1ttoA1 TRP 45 HB3 -0.07 0.05 0.02 -0.04 3.23 3.20 1ttoA1 TRP 45 HD1 0.00 0.01 -0.01 -0.04 7.22 7.19 1ttoA1 TRP 45 HE1 -0.02 0.03 -0.00 -0.04 10.20 10.17 1ttoA1 TRP 45 HE3 -0.07 0.03 0.01 -0.04 7.59 7.52 1ttoA1 TRP 45 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.37 1ttoA1 TRP 45 HZ3 -0.05 0.01 -0.01 -0.04 7.13 7.05 1ttoA1 TRP 45 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 1ttoA1 ASN 46 H -0.12 -0.06 -0.36 -0.55 8.53 7.43 1ttoA1 ASN 46 HA -0.10 0.18 0.53 -0.75 4.76 4.61 1ttoA1 ASN 46 HB2 -0.92 -0.10 -0.03 -0.04 2.88 1.79 1ttoA1 ASN 46 HB3 -0.52 0.09 0.07 -0.04 2.79 2.39 1ttoA1 ASN 46 HD21 0.08 -0.04 0.02 -0.04 7.03 7.05 1ttoA1 ASN 46 HD22 -0.00 0.11 0.00 -0.04 7.74 7.80 1ttoA1 GLY 47 H -0.24 0.40 -0.49 -0.55 8.43 7.54 1ttoA1 GLY 47 HA2 -0.14 0.11 0.26 -0.51 4.01 3.72 1ttoA1 GLY 47 HA3 -0.12 0.07 0.33 -0.51 4.01 3.78 1ttoA1 PHE 48 H -0.50 -0.08 -0.16 -0.55 8.34 7.05 1ttoA1 PHE 48 HA -0.20 0.09 0.38 -0.75 4.62 4.14 1ttoA1 PHE 48 HB2 -1.13 -0.05 -0.04 -0.04 3.15 1.89 1ttoA1 PHE 48 HB3 -0.68 0.05 -0.09 -0.04 3.06 2.30 1ttoA1 PHE 48 HD2 0.00 0.03 -0.11 -0.04 7.28 7.16 1ttoA1 PHE 48 HE2 0.11 0.01 -0.13 -0.04 7.38 7.33 1ttoA1 PHE 48 HZ 0.19 0.08 -0.71 -0.04 7.32 6.84 1ttoA1 ASP 49 H -0.02 0.12 0.10 -0.55 8.40 8.06 1ttoA1 ASP 49 HA -0.04 0.17 0.69 -0.75 4.63 4.70 1ttoA1 ASP 49 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 1ttoA1 ASP 49 HB3 0.02 -0.05 0.22 -0.04 2.70 2.85 1ttoA1 PHE 50 H -0.08 0.28 -0.02 -0.55 8.34 7.97 1ttoA1 PHE 50 HA -0.03 0.11 0.59 -0.75 4.62 4.54 1ttoA1 PHE 50 HB2 -0.08 0.07 0.03 -0.04 3.15 3.12 1ttoA1 PHE 50 HB3 -0.13 -0.08 0.06 -0.04 3.06 2.86 1ttoA1 PHE 50 HD2 -0.73 0.07 -0.12 -0.04 7.28 6.46 1ttoA1 PHE 50 HE2 -0.19 -0.04 -0.16 -0.04 7.38 6.95 1ttoA1 PHE 50 HZ -0.32 -0.06 -0.22 -0.04 7.32 6.68 1ttoA1 SER 51 H 0.15 0.15 0.19 -0.55 8.46 8.40 1ttoA1 SER 51 HA 0.11 0.20 0.71 -0.75 4.49 4.75 1ttoA1 SER 51 HB2 0.06 -0.02 0.13 -0.04 3.95 4.07 1ttoA1 SER 51 HB3 0.07 0.03 0.06 -0.04 3.93 4.04 1ttoA1 VAL 52 H 0.15 0.04 -0.12 -0.55 8.24 7.77 1ttoA1 VAL 52 HA 0.09 0.18 0.88 -0.75 4.13 4.53 1ttoA1 VAL 52 HB 0.09 -0.04 0.00 -0.04 2.12 2.12 1ttoA1 VAL 52 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 1ttoA1 VAL 52 HG23 0.12 0.02 -0.27 -0.04 0.95 0.78 1ttoA1 SER 53 H 0.08 0.07 0.07 -0.55 8.46 8.14 1ttoA1 SER 53 HA 0.06 0.09 0.38 -0.75 4.49 4.28 1ttoA1 SER 53 HB2 -0.01 0.10 0.08 -0.04 3.95 4.08 1ttoA1 SER 53 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 1ttoA1 SER 54 H -0.17 0.09 0.13 -0.55 8.46 7.97 1ttoA1 SER 54 HA -0.96 0.17 0.38 -0.75 4.49 3.33 1ttoA1 SER 54 HB2 -0.69 -0.10 0.12 -0.04 3.95 3.23 1ttoA1 SER 54 HB3 -0.95 0.05 -0.01 -0.04 3.93 2.98 1ttoA1 PRO 55 HA -0.49 0.03 0.39 -0.51 4.44 3.86 1ttoA1 PRO 55 HB2 -0.45 0.10 0.02 -0.04 2.28 1.92 1ttoA1 PRO 55 HB3 -0.22 0.03 0.12 -0.04 2.02 1.91 1ttoA1 PRO 55 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.97 1ttoA1 PRO 55 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1ttoA1 PRO 55 HD2 -0.03 0.10 0.26 -0.04 3.68 3.96 1ttoA1 PRO 55 HD3 -0.09 0.09 0.26 -0.04 3.65 3.87 1ttoA1 TYR 56 H -0.36 0.20 0.20 -0.55 8.29 7.78 1ttoA1 TYR 56 HA -0.21 0.28 0.88 -0.75 4.56 4.75 1ttoA1 TYR 56 HB2 0.11 0.10 0.07 -0.04 3.06 3.30 1ttoA1 TYR 56 HB3 -0.01 -0.03 -0.00 -0.04 2.98 2.90 1ttoA1 TYR 56 HD2 0.05 0.05 -0.17 -0.04 7.15 7.03 1ttoA1 TYR 56 HE2 0.10 0.08 -0.29 -0.04 6.85 6.70 1ttoA1 TYR 57 H -0.28 0.71 0.43 -0.55 8.29 8.60 1ttoA1 TYR 57 HA -0.12 0.12 0.98 -0.75 4.56 4.78 1ttoA1 TYR 57 HB2 -1.43 -0.02 -0.01 -0.04 3.06 1.56 1ttoA1 TYR 57 HB3 -0.40 0.09 -0.09 -0.04 2.98 2.53 1ttoA1 TYR 57 HD2 -0.20 0.00 -0.28 -0.04 7.15 6.63 1ttoA1 TYR 57 HE2 -0.02 -0.04 -0.10 -0.04 6.85 6.65 1ttoA1 GLU 58 H 0.01 0.56 0.28 -0.55 8.60 8.90 1ttoA1 GLU 58 HA -0.16 0.36 1.14 -0.75 4.29 4.87 1ttoA1 GLU 58 HB2 -0.10 -0.00 -0.01 -0.04 2.09 1.93 1ttoA1 GLU 58 HB3 -0.13 -0.10 -0.02 -0.04 1.99 1.70 1ttoA1 GLU 58 HG2 0.09 0.10 -0.06 -0.04 2.34 2.43 1ttoA1 GLU 58 HG3 -0.03 -0.01 -0.08 -0.04 2.34 2.18 1ttoA1 TYR 59 H 0.01 0.52 0.35 -0.55 8.29 8.61 1ttoA1 TYR 59 HA -0.04 0.11 0.69 -0.75 4.56 4.57 1ttoA1 TYR 59 HB2 0.31 0.01 -0.11 -0.04 3.06 3.24 1ttoA1 TYR 59 HB3 0.09 -0.05 0.02 -0.04 2.98 2.99 1ttoA1 TYR 59 HD2 0.10 -0.01 0.02 -0.04 7.15 7.23 1ttoA1 TYR 59 HE2 0.17 -0.01 -0.11 -0.04 6.85 6.86 1ttoA1 PRO 60 HA -0.43 0.31 0.68 -0.51 4.44 4.49 1ttoA1 PRO 60 HB2 -0.84 -0.12 -0.01 -0.04 2.28 1.27 1ttoA1 PRO 60 HB3 -0.69 0.25 0.14 -0.04 2.02 1.68 1ttoA1 PRO 60 HG2 -2.38 -0.04 0.03 -0.04 2.03 -0.40 1ttoA1 PRO 60 HG3 -1.85 0.07 0.02 -0.04 2.03 0.23 1ttoA1 PRO 60 HD2 -1.79 0.09 0.17 -0.04 3.68 2.10 1ttoA1 PRO 60 HD3 -1.20 0.14 0.18 -0.04 3.65 2.73 1ttoA1 ILE 61 H -0.24 0.67 0.21 -0.55 8.25 8.35 1ttoA1 ILE 61 HA -0.16 0.11 0.73 -0.75 4.18 4.10 1ttoA1 ILE 61 HB -0.28 0.03 -0.07 -0.04 1.89 1.53 1ttoA1 ILE 61 HG12 -1.04 0.00 -0.31 -0.04 1.49 0.10 1ttoA1 ILE 61 HG13 -0.35 0.04 -0.03 -0.04 1.21 0.84 1ttoA1 ILE 61 HG23 -0.37 -0.02 -0.26 -0.04 0.93 0.24 1ttoA1 ILE 61 HD13 -0.69 -0.03 -0.22 -0.04 0.88 -0.10 1ttoA1 LEU 62 H -0.05 0.26 0.05 -0.55 8.37 8.09 1ttoA1 LEU 62 HA 0.05 0.19 0.83 -0.75 4.35 4.67 1ttoA1 LEU 62 HB2 0.06 0.18 0.04 -0.04 1.64 1.88 1ttoA1 LEU 62 HB3 0.07 -0.14 0.02 -0.04 1.64 1.55 1ttoA1 LEU 62 HG 0.06 -0.01 -0.17 -0.04 1.64 1.49 1ttoA1 LEU 62 HD13 0.10 0.01 -0.25 -0.04 0.93 0.75 1ttoA1 LEU 62 HD23 0.08 0.03 -0.11 -0.04 0.89 0.85 1ttoA1 SER 63 H 0.11 0.18 0.17 -0.55 8.46 8.38 1ttoA1 SER 63 HA 0.20 0.12 0.37 -0.75 4.49 4.43 1ttoA1 SER 63 HB2 0.02 0.06 0.13 -0.04 3.95 4.11 1ttoA1 SER 63 HB3 0.07 -0.02 0.15 -0.04 3.93 4.09 1ttoA1 SER 64 H 0.08 0.01 -0.40 -0.55 8.46 7.60 1ttoA1 SER 64 HA 0.04 0.21 0.64 -0.75 4.49 4.63 1ttoA1 SER 64 HB2 0.03 0.07 0.10 -0.04 3.95 4.12 1ttoA1 SER 64 HB3 0.04 0.02 0.04 -0.04 3.93 3.99 1ttoA1 GLY 65 H 0.12 0.43 -0.31 -0.55 8.43 8.11 1ttoA1 GLY 65 HA2 0.09 0.02 0.30 -0.51 4.01 3.91 1ttoA1 GLY 65 HA3 0.06 0.13 0.58 -0.51 4.01 4.28 1ttoA1 ASP 66 H 0.05 -0.11 -0.59 -0.55 8.40 7.21 1ttoA1 ASP 66 HA 0.03 0.14 0.49 -0.75 4.63 4.53 1ttoA1 ASP 66 HB2 0.03 -0.12 -0.09 -0.04 2.71 2.49 1ttoA1 ASP 66 HB3 0.02 0.13 -0.06 -0.04 2.70 2.75 1ttoA1 VAL 67 H 0.03 0.13 0.10 -0.55 8.24 7.96 1ttoA1 VAL 67 HA 0.09 0.05 0.49 -0.75 4.13 4.00 1ttoA1 VAL 67 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 1ttoA1 VAL 67 HG13 0.14 0.06 -0.13 -0.04 0.97 1.00 1ttoA1 VAL 67 HG23 0.04 0.01 -0.02 -0.04 0.95 0.94 1ttoA1 TYR 68 H 0.19 0.17 0.12 -0.55 8.29 8.22 1ttoA1 TYR 68 HA -0.04 -0.05 0.32 -0.75 4.56 4.03 1ttoA1 TYR 68 HB2 -0.28 0.03 -0.00 -0.04 3.06 2.77 1ttoA1 TYR 68 HB3 -0.45 0.09 0.09 -0.04 2.98 2.67 1ttoA1 TYR 68 HD2 -0.23 0.08 -0.14 -0.04 7.15 6.82 1ttoA1 TYR 68 HE2 0.07 0.14 -0.48 -0.04 6.85 6.54 1ttoA1 SER 69 H -0.54 -0.02 0.10 -0.55 8.46 7.45 1ttoA1 SER 69 HA -0.17 0.27 0.79 -0.75 4.49 4.63 1ttoA1 SER 69 HB2 -0.08 0.01 0.17 -0.04 3.95 4.02 1ttoA1 SER 69 HB3 -0.06 0.12 -0.14 -0.04 3.93 3.81 1ttoA1 GLY 70 H -1.87 0.10 -0.07 -0.55 8.43 6.05 1ttoA1 GLY 70 HA2 -0.14 -0.02 0.24 -0.51 4.01 3.58 1ttoA1 GLY 70 HA3 -0.14 0.25 0.88 -0.51 4.01 4.48 1ttoA1 GLY 71 H -0.37 -0.06 -0.12 -0.55 8.43 7.33 1ttoA1 GLY 71 HA2 0.03 0.20 0.61 -0.51 4.01 4.34 1ttoA1 GLY 71 HA3 0.02 -0.00 0.34 -0.51 4.01 3.86 1ttoA1 SER 72 H 0.10 0.12 0.13 -0.55 8.46 8.25 1ttoA1 SER 72 HA 0.13 0.16 0.57 -0.75 4.49 4.59 1ttoA1 SER 72 HB2 0.07 -0.03 0.17 -0.04 3.95 4.13 1ttoA1 SER 72 HB3 0.07 -0.03 0.06 -0.04 3.93 3.99 1ttoA1 PRO 73 HA -0.22 0.03 0.43 -0.51 4.44 4.17 1ttoA1 PRO 73 HB2 -0.41 0.11 -0.01 -0.04 2.28 1.92 1ttoA1 PRO 73 HB3 -0.75 -0.01 0.04 -0.04 2.02 1.26 1ttoA1 PRO 73 HG2 0.06 0.12 0.06 -0.04 2.03 2.22 1ttoA1 PRO 73 HG3 0.19 0.04 0.04 -0.04 2.03 2.26 1ttoA1 PRO 73 HD2 0.11 0.03 0.26 -0.04 3.68 4.04 1ttoA1 PRO 73 HD3 0.20 0.32 0.28 -0.04 3.65 4.41 1ttoA1 GLY 74 H 0.03 0.02 -0.24 -0.55 8.43 7.70 1ttoA1 GLY 74 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 1ttoA1 GLY 74 HA3 0.03 0.03 0.51 -0.51 4.01 4.06 1ttoA1 ALA 75 H 0.06 0.06 0.21 -0.55 8.40 8.18 1ttoA1 ALA 75 HA 0.19 0.29 0.75 -0.75 4.34 4.83 1ttoA1 ALA 75 HB3 0.12 -0.07 0.14 -0.04 1.41 1.56 1ttoA1 ASP 76 H 0.04 0.08 0.10 -0.55 8.40 8.07 1ttoA1 ASP 76 HA 0.03 0.24 0.95 -0.75 4.63 5.10 1ttoA1 ASP 76 HB2 0.04 0.28 0.19 -0.04 2.71 3.18 1ttoA1 ASP 76 HB3 0.07 0.02 0.03 -0.04 2.70 2.78 1ttoA1 ARG 77 H -0.13 0.80 0.43 -0.55 8.46 9.01 1ttoA1 ARG 77 HA -0.22 0.20 1.01 -0.75 4.34 4.57 1ttoA1 ARG 77 HB2 -0.36 -0.10 -0.06 -0.04 1.90 1.34 1ttoA1 ARG 77 HB3 -0.23 0.02 -0.05 -0.04 1.80 1.51 1ttoA1 ARG 77 HG2 -0.00 -0.03 -0.58 -0.04 1.67 1.01 1ttoA1 ARG 77 HG3 0.01 -0.03 -0.21 -0.04 1.67 1.41 1ttoA1 ARG 77 HD2 -0.12 -0.05 -0.29 -0.04 3.22 2.73 1ttoA1 ARG 77 HD3 -0.32 0.06 -0.30 -0.04 3.22 2.62 1ttoA1 VAL 78 H -0.14 0.68 0.32 -0.55 8.24 8.55 1ttoA1 VAL 78 HA -0.27 0.12 1.01 -0.75 4.13 4.24 1ttoA1 VAL 78 HB -0.11 0.00 0.06 -0.04 2.12 2.03 1ttoA1 VAL 78 HG13 -0.24 -0.01 -0.03 -0.04 0.97 0.65 1ttoA1 VAL 78 HG23 0.08 0.04 -0.11 -0.04 0.95 0.92 1ttoA1 VAL 79 H -0.32 0.68 0.40 -0.55 8.24 8.45 1ttoA1 VAL 79 HA -0.30 0.43 1.19 -0.75 4.13 4.69 1ttoA1 VAL 79 HB -0.73 -0.10 0.08 -0.04 2.12 1.33 1ttoA1 VAL 79 HG13 -0.38 0.00 -0.16 -0.04 0.97 0.38 1ttoA1 VAL 79 HG23 -0.83 -0.01 -0.27 -0.04 0.95 -0.19 1ttoA1 PHE 80 H -0.55 0.72 0.39 -0.55 8.34 8.35 1ttoA1 PHE 80 HA -0.09 0.12 1.06 -0.75 4.62 4.96 1ttoA1 PHE 80 HB2 -0.01 0.05 0.04 -0.04 3.15 3.19 1ttoA1 PHE 80 HB3 -0.07 -0.09 -0.19 -0.04 3.06 2.66 1ttoA1 PHE 80 HD2 0.06 0.05 -0.27 -0.04 7.28 7.07 1ttoA1 PHE 80 HE2 -0.13 -0.00 -0.24 -0.04 7.38 6.98 1ttoA1 PHE 80 HZ -0.07 0.12 -0.32 -0.04 7.32 7.01 1ttoA1 ASN 81 H 0.27 0.27 0.29 -0.55 8.53 8.81 1ttoA1 ASN 81 HA 0.23 0.31 1.03 -0.75 4.76 5.58 1ttoA1 ASN 81 HB2 0.10 0.08 0.15 -0.04 2.88 3.17 1ttoA1 ASN 81 HB3 0.19 0.12 -0.01 -0.04 2.79 3.06 1ttoA1 ASN 81 HD21 0.08 -0.08 -0.04 -0.04 7.03 6.94 1ttoA1 ASN 81 HD22 0.13 0.47 -0.05 -0.04 7.74 8.24 1ttoA1 GLU 82 H 0.24 0.32 0.11 -0.55 8.60 8.72 1ttoA1 GLU 82 HA 0.39 0.12 0.33 -0.75 4.29 4.38 1ttoA1 GLU 82 HB2 0.28 0.05 0.11 -0.04 2.09 2.49 1ttoA1 GLU 82 HB3 0.30 0.04 0.08 -0.04 1.99 2.37 1ttoA1 GLU 82 HG2 0.15 0.05 -0.01 -0.04 2.34 2.49 1ttoA1 GLU 82 HG3 0.14 -0.01 -0.26 -0.04 2.34 2.17 1ttoA1 ASN 83 H 0.15 0.02 -0.55 -0.55 8.53 7.60 1ttoA1 ASN 83 HA 0.07 0.20 0.67 -0.75 4.76 4.94 1ttoA1 ASN 83 HB2 0.05 -0.08 -0.06 -0.04 2.88 2.75 1ttoA1 ASN 83 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 1ttoA1 ASN 83 HD21 0.04 0.03 -0.03 -0.04 7.03 7.02 1ttoA1 ASN 83 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.68 1ttoA1 ASN 84 H 0.11 0.44 -0.22 -0.55 8.53 8.31 1ttoA1 ASN 84 HA -0.36 0.06 0.28 -0.75 4.76 3.99 1ttoA1 ASN 84 HB2 -1.34 0.02 -0.19 -0.04 2.88 1.32 1ttoA1 ASN 84 HB3 -0.41 0.16 0.12 -0.04 2.79 2.61 1ttoA1 ASN 84 HD21 -0.33 -0.04 -0.01 -0.04 7.03 6.61 1ttoA1 ASN 84 HD22 -0.44 0.03 -0.01 -0.04 7.74 7.28 1ttoA1 GLN 85 H 0.05 0.00 -0.09 -0.55 8.47 7.89 1ttoA1 GLN 85 HA -0.05 0.22 0.84 -0.75 4.36 4.62 1ttoA1 GLN 85 HB2 0.04 -0.11 -0.03 -0.04 2.15 2.01 1ttoA1 GLN 85 HB3 0.01 0.08 -0.09 -0.04 2.02 1.97 1ttoA1 GLN 85 HG2 -0.02 0.05 -0.05 -0.04 2.40 2.34 1ttoA1 GLN 85 HG3 -0.01 0.11 -0.29 -0.04 2.39 2.15 1ttoA1 GLN 85 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1ttoA1 GLN 85 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1ttoA1 LEU 86 H -0.04 0.17 0.10 -0.55 8.37 8.06 1ttoA1 LEU 86 HA -0.03 0.10 0.62 -0.75 4.35 4.28 1ttoA1 LEU 86 HB2 -0.07 0.01 0.04 -0.04 1.64 1.58 1ttoA1 LEU 86 HB3 -0.06 0.01 0.13 -0.04 1.64 1.69 1ttoA1 LEU 86 HG -0.16 0.01 -0.34 -0.04 1.64 1.10 1ttoA1 LEU 86 HD13 -0.17 0.03 -0.03 -0.04 0.93 0.72 1ttoA1 LEU 86 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1ttoA1 ALA 87 H -0.23 0.83 0.57 -0.55 8.40 9.02 1ttoA1 ALA 87 HA -0.32 0.05 0.69 -0.75 4.34 4.01 1ttoA1 ALA 87 HB3 -0.89 -0.01 -0.09 -0.04 1.41 0.38 1ttoA1 GLY 88 H -0.46 0.36 0.29 -0.55 8.43 8.07 1ttoA1 GLY 88 HA2 -0.24 0.07 0.29 -0.51 4.01 3.63 1ttoA1 GLY 88 HA3 -0.40 0.12 0.45 -0.51 4.01 3.68 1ttoA1 VAL 89 H -0.20 0.27 0.19 -0.55 8.24 7.95 1ttoA1 VAL 89 HA -0.33 0.27 1.11 -0.75 4.13 4.42 1ttoA1 VAL 89 HB -0.29 -0.01 0.10 -0.04 2.12 1.88 1ttoA1 VAL 89 HG13 -0.22 0.01 -0.11 -0.04 0.97 0.61 1ttoA1 VAL 89 HG23 -0.85 -0.01 -0.14 -0.04 0.95 -0.10 1ttoA1 ILE 90 H -0.29 0.72 0.36 -0.55 8.25 8.49 1ttoA1 ILE 90 HA -0.16 0.15 1.10 -0.75 4.18 4.51 1ttoA1 ILE 90 HB -0.24 0.05 0.00 -0.04 1.89 1.67 1ttoA1 ILE 90 HG12 -0.58 0.06 -0.09 -0.04 1.49 0.84 1ttoA1 ILE 90 HG13 -0.61 -0.00 -0.18 -0.04 1.21 0.37 1ttoA1 ILE 90 HG23 -0.45 -0.03 -0.36 -0.04 0.93 0.05 1ttoA1 ILE 90 HD13 -1.48 -0.01 -0.17 -0.04 0.88 -0.82 1ttoA1 THR 91 H 0.12 0.66 0.34 -0.55 8.28 8.85 1ttoA1 THR 91 HA 0.13 0.38 0.85 -0.75 4.39 4.99 1ttoA1 THR 91 HB 0.07 -0.02 -0.22 -0.04 4.32 4.11 1ttoA1 THR 91 HG23 0.08 0.04 -0.15 -0.04 1.22 1.14 1ttoA1 HIS 92 H 0.12 0.34 0.25 -0.55 8.41 8.57 1ttoA1 HIS 92 HA -0.04 0.30 0.64 -0.75 4.63 4.78 1ttoA1 HIS 92 HB2 -0.01 -0.15 0.14 -0.04 3.26 3.20 1ttoA1 HIS 92 HB3 -0.07 0.04 -0.01 -0.04 3.20 3.12 1ttoA1 HIS 92 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.93 1ttoA1 HIS 92 HE1 -0.98 0.20 -0.13 -0.04 7.75 6.80 1ttoA1 THR 93 H 0.13 -0.06 -0.08 -0.55 8.28 7.71 1ttoA1 THR 93 HA 0.07 0.05 0.38 -0.75 4.39 4.13 1ttoA1 THR 93 HB 0.07 -0.04 -0.02 -0.04 4.32 4.29 1ttoA1 THR 93 HG23 0.04 0.01 -0.06 -0.04 1.22 1.16 1ttoA1 GLY 94 H 0.05 0.14 0.19 -0.55 8.43 8.27 1ttoA1 GLY 94 HA2 0.04 -0.03 0.34 -0.51 4.01 3.86 1ttoA1 GLY 94 HA3 0.06 0.11 0.62 -0.51 4.01 4.28 1ttoA1 ALA 95 H 0.08 0.55 -0.21 -0.55 8.40 8.27 1ttoA1 ALA 95 HA 0.07 0.12 0.75 -0.75 4.34 4.53 1ttoA1 ALA 95 HB3 0.13 0.02 -0.25 -0.04 1.41 1.27 1ttoA1 SER 96 H 0.04 0.13 0.10 -0.55 8.46 8.18 1ttoA1 SER 96 HA 0.00 0.18 0.93 -0.75 4.49 4.85 1ttoA1 SER 96 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 1ttoA1 SER 96 HB3 0.01 0.04 -0.02 -0.04 3.93 3.92 1ttoA1 GLY 97 H -0.03 0.11 0.13 -0.55 8.43 8.09 1ttoA1 GLY 97 HA2 -0.06 0.05 0.34 -0.51 4.01 3.82 1ttoA1 GLY 97 HA3 -0.05 -0.01 0.38 -0.51 4.01 3.83 1ttoA1 ASN 98 H -0.07 0.10 0.16 -0.55 8.53 8.18 1ttoA1 ASN 98 HA -0.29 0.15 0.49 -0.75 4.76 4.35 1ttoA1 ASN 98 HB2 -0.03 -0.03 0.10 -0.04 2.88 2.88 1ttoA1 ASN 98 HB3 0.03 -0.00 0.15 -0.04 2.79 2.92 1ttoA1 ASN 98 HD21 -0.04 0.02 -0.00 -0.04 7.03 6.96 1ttoA1 ASN 98 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 1ttoA1 ASN 99 H -0.01 0.28 -0.51 -0.55 8.53 7.75 1ttoA1 ASN 99 HA 0.14 -0.04 0.45 -0.75 4.76 4.56 1ttoA1 ASN 99 HB2 0.06 0.18 0.06 -0.04 2.88 3.14 1ttoA1 ASN 99 HB3 0.12 0.02 0.07 -0.04 2.79 2.96 1ttoA1 ASN 99 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.89 1ttoA1 ASN 99 HD22 0.01 0.27 0.02 -0.04 7.74 8.00 1ttoA1 PHE 100 H 0.36 0.11 0.17 -0.55 8.34 8.44 1ttoA1 PHE 100 HA 0.19 0.31 0.80 -0.75 4.62 5.17 1ttoA1 PHE 100 HB2 0.47 -0.14 -0.03 -0.04 3.15 3.40 1ttoA1 PHE 100 HB3 0.34 0.02 -0.09 -0.04 3.06 3.28 1ttoA1 PHE 100 HD2 0.11 -0.09 -0.25 -0.04 7.28 7.02 1ttoA1 PHE 100 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.19 1ttoA1 PHE 100 HZ 0.08 0.01 -0.12 -0.04 7.32 7.24 1ttoA1 VAL 101 H 0.33 0.59 0.31 -0.55 8.24 8.92 1ttoA1 VAL 101 HA 0.36 0.12 0.75 -0.75 4.13 4.61 1ttoA1 VAL 101 HB 0.11 0.04 0.07 -0.04 2.12 2.30 1ttoA1 VAL 101 HG13 0.15 -0.00 -0.24 -0.04 0.97 0.85 1ttoA1 VAL 101 HG23 0.11 0.02 -0.14 -0.04 0.95 0.91 1ttoA1 GLU 102 H -0.06 0.13 0.14 -0.55 8.60 8.26 1ttoA1 GLU 102 HA -0.32 0.05 0.73 -0.75 4.29 4.00 1ttoA1 GLU 102 HB2 -0.14 -0.01 0.12 -0.04 2.09 2.02 1ttoA1 GLU 102 HB3 -0.16 0.15 0.14 -0.04 1.99 2.09 1ttoA1 GLU 102 HG2 -0.93 -0.04 -0.04 -0.04 2.34 1.29 1ttoA1 GLU 102 HG3 -0.92 -0.05 0.01 -0.04 2.34 1.34 1ttoA1 CYS 103 H -0.07 0.60 0.34 -0.55 8.50 8.83 1ttoA1 CYS 103 HA 0.03 0.09 0.56 -0.75 4.58 4.51 1ttoA1 CYS 103 HB2 0.11 -0.03 -0.10 -0.04 2.97 2.91 1ttoA1 CYS 103 HB3 0.10 -0.01 -0.45 -0.04 2.97 2.57 1ttoA1 THR 104 H 0.04 0.51 0.22 -0.55 8.28 8.51 1ttoA1 THR 104 HA 0.02 0.28 0.74 -0.75 4.39 4.68 1ttoA1 THR 104 HB 0.00 0.02 0.08 -0.04 4.32 4.38 1ttoA1 THR 104 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17