============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 2 0.840 -9.750 47.195 8.247 -99.200 -91.000 HIS 17 0.900 -23.499 53.524 -16.725 -99.200 -91.000 PHE 22 1.000 -15.516 53.012 -6.792 -99.200 -91.000 HIS 25 0.900 -11.512 58.037 -5.943 -99.200 -91.000 PHE 42 1.000 -15.830 40.386 -4.949 -99.200 -91.000 PHE 44 1.000 -25.083 36.052 -5.201 -99.200 -91.000 HIS 45 0.900 -29.105 36.494 -7.939 -99.200 -91.000 TYR 48 0.840 -21.085 48.703 -4.804 -99.200 -91.000 HIS 50 0.900 -15.836 50.128 -2.351 -99.200 -91.000 TYR 63 0.840 -16.788 54.725 8.299 -99.200 -91.000 HIS 68 0.900 -12.687 67.068 1.424 -99.200 -91.000 PHE 71 1.000 -12.147 61.327 -1.133 -99.200 -91.000 TYR 81 0.840 -24.883 55.082 -12.155 -99.200 -91.000 TYR 85 0.840 -29.537 43.717 2.261 -99.200 -91.000 TRP 89 1.040 -27.338 53.281 4.877 -99.200 -91.000 TRP6 89 1.020 -27.405 55.598 4.377 -99.200 -91.000 PHE 100 1.000 -19.075 34.827 10.475 -99.200 -91.000 TYR 101 0.840 -12.545 31.385 10.441 -99.200 -91.000 TRP 103 1.040 -6.448 29.707 8.345 -99.200 -91.000 TRP6 103 1.020 -6.022 29.116 6.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tuwA1 ALA 2 HA -0.02 -0.05 0.15 -0.75 4.34 3.66 1tuwA1 ALA 2 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1tuwA1 TYR 3 H 0.12 0.36 -0.04 -0.55 8.29 8.18 1tuwA1 TYR 3 HA -0.02 0.10 0.63 -0.75 4.56 4.51 1tuwA1 TYR 3 HB2 -0.02 -0.06 -0.36 -0.04 3.06 2.58 1tuwA1 TYR 3 HB3 -0.02 -0.11 -0.21 -0.04 2.98 2.60 1tuwA1 TYR 3 HD2 -0.03 0.04 -0.12 -0.04 7.15 7.00 1tuwA1 TYR 3 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 1tuwA1 ARG 4 H -0.94 0.20 0.16 -0.55 8.46 7.32 1tuwA1 ARG 4 HA -0.32 0.35 1.15 -0.75 4.34 4.77 1tuwA1 ARG 4 HB2 -0.22 -0.02 0.03 -0.04 1.90 1.66 1tuwA1 ARG 4 HB3 -0.18 -0.04 -0.12 -0.04 1.80 1.42 1tuwA1 ARG 4 HG2 -0.10 -0.02 -0.05 -0.04 1.67 1.47 1tuwA1 ARG 4 HG3 -0.14 0.14 -0.22 -0.04 1.67 1.42 1tuwA1 ARG 4 HD2 -0.09 0.03 -0.15 -0.04 3.22 2.96 1tuwA1 ARG 4 HD3 -0.07 -0.04 -0.09 -0.04 3.22 2.98 1tuwA1 ALA 5 H -0.21 0.66 0.38 -0.55 8.40 8.68 1tuwA1 ALA 5 HA -0.16 0.23 1.08 -0.75 4.34 4.74 1tuwA1 ALA 5 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.30 1tuwA1 LEU 6 H -0.03 0.26 0.16 -0.55 8.37 8.21 1tuwA1 LEU 6 HA -0.04 0.36 1.07 -0.75 4.35 4.98 1tuwA1 LEU 6 HB2 -0.05 0.00 -0.17 -0.04 1.64 1.38 1tuwA1 LEU 6 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.61 1tuwA1 LEU 6 HG -0.03 0.06 -0.39 -0.04 1.64 1.24 1tuwA1 LEU 6 HD13 -0.03 0.03 -0.25 -0.04 0.93 0.64 1tuwA1 LEU 6 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 1tuwA1 MET 7 H -0.01 0.62 0.34 -0.55 8.47 8.87 1tuwA1 MET 7 HA 0.08 0.33 1.13 -0.75 4.52 5.32 1tuwA1 MET 7 HB2 0.10 -0.04 0.10 -0.04 2.15 2.28 1tuwA1 MET 7 HB3 0.19 0.03 -0.06 -0.04 2.03 2.16 1tuwA1 MET 7 HG2 0.12 0.04 -0.24 -0.04 2.63 2.51 1tuwA1 MET 7 HG3 0.01 -0.09 -0.33 -0.04 2.56 2.11 1tuwA1 MET 7 HE3 -0.14 0.00 -0.11 -0.04 2.10 1.81 1tuwA1 VAL 8 H 0.12 0.66 0.38 -0.55 8.24 8.85 1tuwA1 VAL 8 HA 0.10 0.34 1.22 -0.75 4.13 5.03 1tuwA1 VAL 8 HB -0.01 -0.01 0.21 -0.04 2.12 2.27 1tuwA1 VAL 8 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 1tuwA1 VAL 8 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.68 1tuwA1 LEU 9 H 0.33 0.66 0.41 -0.55 8.37 9.22 1tuwA1 LEU 9 HA 0.19 0.04 0.86 -0.75 4.35 4.69 1tuwA1 LEU 9 HB2 0.30 -0.05 -0.09 -0.04 1.64 1.76 1tuwA1 LEU 9 HB3 0.06 0.11 0.08 -0.04 1.64 1.85 1tuwA1 LEU 9 HG 0.14 0.09 0.00 -0.04 1.64 1.83 1tuwA1 LEU 9 HD13 0.33 -0.05 -0.38 -0.04 0.93 0.79 1tuwA1 LEU 9 HD23 -0.05 -0.01 -0.33 -0.04 0.89 0.46 1tuwA1 ARG 10 H 0.10 0.76 0.34 -0.55 8.46 9.11 1tuwA1 ARG 10 HA 0.17 0.24 1.02 -0.75 4.34 5.02 1tuwA1 ARG 10 HB2 0.05 0.12 0.12 -0.04 1.90 2.14 1tuwA1 ARG 10 HB3 0.06 -0.03 -0.03 -0.04 1.80 1.75 1tuwA1 ARG 10 HG2 0.15 0.09 0.10 -0.04 1.67 1.97 1tuwA1 ARG 10 HG3 0.22 -0.11 -0.06 -0.04 1.67 1.68 1tuwA1 ARG 10 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.17 1tuwA1 ARG 10 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 1tuwA1 MET 11 H 0.12 0.57 0.07 -0.55 8.47 8.69 1tuwA1 MET 11 HA 0.05 0.29 0.85 -0.75 4.52 4.95 1tuwA1 MET 11 HB2 0.10 -0.03 -0.43 -0.04 2.15 1.75 1tuwA1 MET 11 HB3 0.14 -0.04 -0.34 -0.04 2.03 1.75 1tuwA1 MET 11 HG2 0.05 0.07 -0.24 -0.04 2.63 2.47 1tuwA1 MET 11 HG3 0.02 0.17 -0.07 -0.04 2.56 2.64 1tuwA1 MET 11 HE3 0.10 0.01 -0.22 -0.04 2.10 1.95 1tuwA1 ASP 12 H 0.06 0.25 0.14 -0.55 8.40 8.31 1tuwA1 ASP 12 HA 0.04 0.16 0.67 -0.75 4.63 4.74 1tuwA1 ASP 12 HB2 0.04 0.10 0.13 -0.04 2.71 2.94 1tuwA1 ASP 12 HB3 0.06 -0.03 0.19 -0.04 2.70 2.88 1tuwA1 PRO 13 HA 0.02 0.11 0.38 -0.51 4.44 4.44 1tuwA1 PRO 13 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.20 1tuwA1 PRO 13 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 1tuwA1 PRO 13 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 1tuwA1 PRO 13 HG3 -0.02 0.11 0.03 -0.04 2.03 2.11 1tuwA1 PRO 13 HD2 0.02 0.03 0.25 -0.04 3.68 3.94 1tuwA1 PRO 13 HD3 0.03 0.31 0.29 -0.04 3.65 4.25 1tuwA1 ALA 14 H 0.01 0.10 -0.35 -0.55 8.40 7.61 1tuwA1 ALA 14 HA -0.02 0.09 0.41 -0.75 4.34 4.07 1tuwA1 ALA 14 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1tuwA1 ASP 15 H 0.01 0.74 -0.33 -0.55 8.40 8.27 1tuwA1 ASP 15 HA 0.04 0.08 0.60 -0.75 4.63 4.60 1tuwA1 ASP 15 HB2 0.02 0.17 0.12 -0.04 2.71 2.98 1tuwA1 ASP 15 HB3 -0.20 -0.04 0.14 -0.04 2.70 2.56 1tuwA1 ALA 16 H -0.05 0.47 -0.41 -0.55 8.40 7.86 1tuwA1 ALA 16 HA -0.02 0.05 0.37 -0.75 4.34 3.98 1tuwA1 ALA 16 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 1tuwA1 GLU 17 H -0.20 0.25 -0.17 -0.55 8.60 7.93 1tuwA1 GLU 17 HA -0.11 0.06 0.35 -0.75 4.29 3.83 1tuwA1 GLU 17 HB2 -0.18 0.02 0.04 -0.04 2.09 1.93 1tuwA1 GLU 17 HB3 -0.16 0.02 0.08 -0.04 1.99 1.89 1tuwA1 GLU 17 HG2 -0.49 0.04 0.04 -0.04 2.34 1.89 1tuwA1 GLU 17 HG3 -0.81 0.01 -0.18 -0.04 2.34 1.32 1tuwA1 HIS 18 H -0.50 0.22 -0.37 -0.55 8.41 7.21 1tuwA1 HIS 18 HA -0.10 0.06 0.52 -0.75 4.63 4.36 1tuwA1 HIS 18 HB2 -0.87 0.16 0.11 -0.04 3.26 2.62 1tuwA1 HIS 18 HB3 -0.51 0.02 -0.06 -0.04 3.20 2.61 1tuwA1 HIS 18 HD2 -0.34 -0.02 0.08 -0.04 6.97 6.65 1tuwA1 HIS 18 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1tuwA1 VAL 19 H -0.16 0.49 -0.03 -0.55 8.24 7.99 1tuwA1 VAL 19 HA 0.07 0.05 0.47 -0.75 4.13 3.97 1tuwA1 VAL 19 HB 0.04 0.08 0.15 -0.04 2.12 2.35 1tuwA1 VAL 19 HG13 0.25 -0.02 -0.12 -0.04 0.97 1.04 1tuwA1 VAL 19 HG23 -0.05 0.04 -0.00 -0.04 0.95 0.90 1tuwA1 ALA 20 H 0.01 0.79 -0.07 -0.55 8.40 8.58 1tuwA1 ALA 20 HA 0.13 -0.02 0.28 -0.75 4.34 3.98 1tuwA1 ALA 20 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1tuwA1 ALA 21 H 0.02 0.36 -0.49 -0.55 8.40 7.75 1tuwA1 ALA 21 HA 0.05 -0.00 0.34 -0.75 4.34 3.97 1tuwA1 ALA 21 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1tuwA1 ALA 22 H 0.07 0.64 -0.14 -0.55 8.40 8.42 1tuwA1 ALA 22 HA 0.01 -0.01 0.47 -0.75 4.34 4.05 1tuwA1 ALA 22 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 1tuwA1 PHE 23 H 0.20 0.49 -0.13 -0.55 8.34 8.35 1tuwA1 PHE 23 HA 0.08 -0.01 0.38 -0.75 4.62 4.32 1tuwA1 PHE 23 HB2 0.01 0.12 0.05 -0.04 3.15 3.30 1tuwA1 PHE 23 HB3 0.04 -0.01 -0.19 -0.04 3.06 2.85 1tuwA1 PHE 23 HD2 0.04 0.07 -0.07 -0.04 7.28 7.28 1tuwA1 PHE 23 HE2 0.04 -0.01 -0.09 -0.04 7.38 7.28 1tuwA1 PHE 23 HZ -0.02 -0.00 -0.10 -0.04 7.32 7.16 1tuwA1 ALA 24 H 0.17 0.56 -0.15 -0.55 8.40 8.43 1tuwA1 ALA 24 HA 0.11 0.02 0.44 -0.75 4.34 4.15 1tuwA1 ALA 24 HB3 0.06 0.09 0.09 -0.04 1.41 1.62 1tuwA1 GLU 25 H 0.08 0.45 -0.28 -0.55 8.60 8.31 1tuwA1 GLU 25 HA 0.04 0.06 0.48 -0.75 4.29 4.11 1tuwA1 GLU 25 HB2 0.05 0.20 0.20 -0.04 2.09 2.49 1tuwA1 GLU 25 HB3 0.05 -0.04 -0.04 -0.04 1.99 1.92 1tuwA1 GLU 25 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1tuwA1 GLU 25 HG3 0.03 0.01 0.02 -0.04 2.34 2.37 1tuwA1 HIS 26 H 0.16 0.44 -0.00 -0.55 8.41 8.47 1tuwA1 HIS 26 HA 0.00 -0.03 0.50 -0.75 4.63 4.35 1tuwA1 HIS 26 HB2 -0.04 -0.02 0.16 -0.04 3.26 3.32 1tuwA1 HIS 26 HB3 0.05 0.09 0.19 -0.04 3.20 3.49 1tuwA1 HIS 26 HD2 -0.04 -0.03 0.06 -0.04 6.97 6.91 1tuwA1 HIS 26 HE1 0.33 -0.01 -0.16 -0.04 7.75 7.86 1tuwA1 ASP 27 H 0.21 0.82 -0.25 -0.55 8.40 8.63 1tuwA1 ASP 27 HA 0.08 0.01 0.42 -0.75 4.63 4.39 1tuwA1 ASP 27 HB2 0.13 0.07 0.08 -0.04 2.71 2.95 1tuwA1 ASP 27 HB3 0.09 -0.04 0.12 -0.04 2.70 2.83 1tuwA1 THR 28 H 0.02 0.36 -0.67 -0.55 8.28 7.44 1tuwA1 THR 28 HA 0.01 0.10 0.74 -0.75 4.39 4.48 1tuwA1 THR 28 HB 0.00 -0.09 0.12 -0.04 4.32 4.31 1tuwA1 THR 28 HG23 0.02 0.00 0.12 -0.04 1.22 1.33 1tuwA1 THR 29 H -0.07 0.29 -0.04 -0.55 8.28 7.91 1tuwA1 THR 29 HA -0.05 0.08 0.58 -0.75 4.39 4.24 1tuwA1 THR 29 HB -0.11 -0.14 0.21 -0.04 4.32 4.24 1tuwA1 THR 29 HG23 -0.08 0.05 0.12 -0.04 1.22 1.27 1tuwA1 GLU 30 H -0.06 0.12 0.17 -0.55 8.60 8.29 1tuwA1 GLU 30 HA -0.02 0.21 0.65 -0.75 4.29 4.37 1tuwA1 GLU 30 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1tuwA1 GLU 30 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 1tuwA1 GLU 30 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.34 1tuwA1 GLU 30 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 1tuwA1 LEU 31 H -0.14 0.08 -0.29 -0.55 8.37 7.48 1tuwA1 LEU 31 HA -0.02 0.02 0.30 -0.75 4.35 3.89 1tuwA1 LEU 31 HB2 -0.44 0.12 -0.03 -0.04 1.64 1.25 1tuwA1 LEU 31 HB3 -0.29 -0.02 0.01 -0.04 1.64 1.30 1tuwA1 LEU 31 HG -0.20 -0.13 0.09 -0.04 1.64 1.37 1tuwA1 LEU 31 HD13 -0.31 0.04 0.08 -0.04 0.93 0.70 1tuwA1 LEU 31 HD23 -0.31 0.01 0.03 -0.04 0.89 0.58 1tuwA1 PRO 32 HA 0.24 0.09 0.73 -0.51 4.44 4.98 1tuwA1 PRO 32 HB2 0.12 0.14 -0.09 -0.04 2.28 2.40 1tuwA1 PRO 32 HB3 0.26 -0.02 0.00 -0.04 2.02 2.23 1tuwA1 PRO 32 HG2 0.04 0.19 -0.02 -0.04 2.03 2.20 1tuwA1 PRO 32 HG3 0.12 -0.01 -0.14 -0.04 2.03 1.96 1tuwA1 PRO 32 HD2 -0.12 0.35 -0.25 -0.04 3.68 3.62 1tuwA1 PRO 32 HD3 -0.46 0.05 -0.08 -0.04 3.65 3.12 1tuwA1 LEU 33 H 0.04 0.31 -0.13 -0.55 8.37 8.04 1tuwA1 LEU 33 HA 0.04 0.14 0.30 -0.75 4.35 4.08 1tuwA1 GLU 34 H 0.06 0.13 -0.80 -0.55 8.60 7.44 1tuwA1 GLU 34 HA 0.04 0.08 0.46 -0.75 4.29 4.11 1tuwA1 GLU 34 HB2 0.11 0.28 0.07 -0.04 2.09 2.51 1tuwA1 GLU 34 HB3 0.09 -0.05 -0.04 -0.04 1.99 1.95 1tuwA1 GLU 34 HG2 0.03 -0.01 -0.08 -0.04 2.34 2.24 1tuwA1 GLU 34 HG3 0.03 -0.08 -0.19 -0.04 2.34 2.06 1tuwA1 ILE 35 H 0.14 0.31 -0.01 -0.55 8.25 8.13 1tuwA1 ILE 35 HA 0.04 -0.00 0.36 -0.75 4.18 3.82 1tuwA1 ILE 35 HB 0.14 0.07 0.20 -0.04 1.89 2.26 1tuwA1 ILE 35 HG12 0.19 -0.01 0.04 -0.04 1.49 1.67 1tuwA1 ILE 35 HG13 0.14 0.02 0.03 -0.04 1.21 1.36 1tuwA1 ILE 35 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1tuwA1 ILE 35 HD13 -0.19 -0.04 -0.09 -0.04 0.88 0.52 1tuwA1 GLY 36 H 0.06 0.23 -0.68 -0.55 8.43 7.49 1tuwA1 GLY 36 HA2 0.03 0.11 0.11 -0.51 4.01 3.75 1tuwA1 GLY 36 HA3 0.02 0.07 0.72 -0.51 4.01 4.31 1tuwA1 VAL 37 H 0.07 0.30 -0.03 -0.55 8.24 8.03 1tuwA1 VAL 37 HA 0.05 0.07 0.50 -0.75 4.13 4.00 1tuwA1 VAL 37 HB 0.11 -0.02 -0.05 -0.04 2.12 2.11 1tuwA1 VAL 37 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 1tuwA1 VAL 37 HG23 0.11 -0.00 -0.04 -0.04 0.95 0.97 1tuwA1 ARG 38 H 0.04 0.58 0.44 -0.55 8.46 8.97 1tuwA1 ARG 38 HA 0.03 0.14 0.73 -0.75 4.34 4.48 1tuwA1 ARG 39 H 0.03 0.30 0.27 -0.55 8.46 8.51 1tuwA1 ARG 39 HA 0.01 0.15 0.66 -0.75 4.34 4.40 1tuwA1 ARG 39 HB2 0.00 0.06 -0.36 -0.04 1.90 1.56 1tuwA1 ARG 39 HB3 -0.00 -0.10 -0.00 -0.04 1.80 1.66 1tuwA1 ARG 39 HG2 -0.02 -0.02 -0.13 -0.04 1.67 1.47 1tuwA1 ARG 39 HG3 -0.01 0.04 0.10 -0.04 1.67 1.75 1tuwA1 ARG 39 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 1tuwA1 ARG 39 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 1tuwA1 ARG 40 H -0.01 0.27 0.14 -0.55 8.46 8.31 1tuwA1 ARG 40 HA 0.02 0.35 0.87 -0.75 4.34 4.83 1tuwA1 ARG 40 HB2 0.07 0.00 -0.08 -0.04 1.90 1.85 1tuwA1 ARG 40 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.77 1tuwA1 ARG 40 HG2 -0.16 0.01 -0.13 -0.04 1.67 1.35 1tuwA1 ARG 40 HG3 0.23 0.02 -0.00 -0.04 1.67 1.87 1tuwA1 ARG 40 HD2 -0.46 -0.02 -0.13 -0.04 3.22 2.56 1tuwA1 ARG 40 HD3 -0.98 -0.03 -0.11 -0.04 3.22 2.06 1tuwA1 VAL 41 H -0.02 0.66 0.28 -0.55 8.24 8.60 1tuwA1 VAL 41 HA -0.22 0.18 0.85 -0.75 4.13 4.19 1tuwA1 VAL 41 HB -0.15 -0.07 0.05 -0.04 2.12 1.91 1tuwA1 VAL 41 HG13 -0.69 0.02 -0.08 -0.04 0.97 0.17 1tuwA1 VAL 41 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 1tuwA1 LEU 42 H -0.32 0.21 0.15 -0.55 8.37 7.86 1tuwA1 LEU 42 HA -0.23 0.26 1.07 -0.75 4.35 4.70 1tuwA1 LEU 42 HB2 -0.15 -0.02 0.05 -0.04 1.64 1.47 1tuwA1 LEU 42 HB3 -0.15 0.04 0.04 -0.04 1.64 1.53 1tuwA1 LEU 42 HG -0.34 -0.03 -0.09 -0.04 1.64 1.15 1tuwA1 LEU 42 HD13 -0.28 -0.00 -0.11 -0.04 0.93 0.50 1tuwA1 LEU 42 HD23 -0.66 0.03 -0.22 -0.04 0.89 -0.01 1tuwA1 PHE 43 H 0.05 0.65 0.39 -0.55 8.34 8.88 1tuwA1 PHE 43 HA -0.02 0.19 0.97 -0.75 4.62 5.01 1tuwA1 PHE 43 HB2 -0.06 -0.03 -0.03 -0.04 3.15 2.99 1tuwA1 PHE 43 HB3 -0.00 0.03 0.01 -0.04 3.06 3.06 1tuwA1 PHE 43 HD2 -0.05 0.05 -0.07 -0.04 7.28 7.17 1tuwA1 PHE 43 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.20 1tuwA1 PHE 43 HZ -0.04 0.00 -0.09 -0.04 7.32 7.15 1tuwA1 ARG 44 H 0.20 0.26 0.21 -0.55 8.46 8.58 1tuwA1 ARG 44 HA 0.18 0.38 0.90 -0.75 4.34 5.05 1tuwA1 ARG 44 HB2 0.11 0.09 0.09 -0.04 1.90 2.15 1tuwA1 ARG 44 HB3 0.13 -0.01 -0.05 -0.04 1.80 1.84 1tuwA1 ARG 44 HG2 0.07 -0.04 -0.01 -0.04 1.67 1.64 1tuwA1 ARG 44 HG3 0.09 -0.02 0.03 -0.04 1.67 1.72 1tuwA1 ARG 44 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1tuwA1 ARG 44 HD3 0.04 0.02 0.02 -0.04 3.22 3.25 1tuwA1 PHE 45 H 0.22 0.56 0.07 -0.55 8.34 8.64 1tuwA1 PHE 45 HA 0.04 0.07 0.69 -0.75 4.62 4.67 1tuwA1 PHE 45 HB2 0.05 0.06 -0.25 -0.04 3.15 2.98 1tuwA1 PHE 45 HB3 0.08 -0.01 0.06 -0.04 3.06 3.14 1tuwA1 PHE 45 HD2 0.08 0.02 0.02 -0.04 7.28 7.36 1tuwA1 PHE 45 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.37 1tuwA1 PHE 45 HZ 0.07 -0.00 -0.02 -0.04 7.32 7.32 1tuwA1 HIS 46 H -0.46 0.13 0.12 -0.55 8.41 7.66 1tuwA1 HIS 46 HA -0.16 0.04 0.41 -0.75 4.63 4.16 1tuwA1 HIS 46 HB2 -0.24 0.24 -0.09 -0.04 3.26 3.13 1tuwA1 HIS 46 HB3 -0.11 -0.09 0.27 -0.04 3.20 3.23 1tuwA1 HIS 46 HD2 -2.22 -0.02 -0.15 -0.04 6.97 4.54 1tuwA1 HIS 46 HE1 -0.13 0.01 0.03 -0.04 7.75 7.61 1tuwA1 ASP 47 H 0.14 0.12 0.21 -0.55 8.40 8.32 1tuwA1 ASP 47 HA 0.08 0.32 0.94 -0.75 4.63 5.21 1tuwA1 ASP 47 HB2 0.07 0.01 0.23 -0.04 2.71 2.98 1tuwA1 ASP 47 HB3 0.06 -0.06 0.11 -0.04 2.70 2.76 1tuwA1 LEU 48 H 0.18 0.42 -0.31 -0.55 8.37 8.12 1tuwA1 LEU 48 HA 0.21 0.23 1.17 -0.75 4.35 5.20 1tuwA1 LEU 48 HB2 0.27 -0.01 0.10 -0.04 1.64 1.96 1tuwA1 LEU 48 HB3 0.16 0.06 -0.01 -0.04 1.64 1.81 1tuwA1 LEU 48 HG 0.23 -0.11 -0.07 -0.04 1.64 1.65 1tuwA1 LEU 48 HD13 0.23 -0.01 -0.03 -0.04 0.93 1.08 1tuwA1 LEU 48 HD23 0.26 0.03 -0.03 -0.04 0.89 1.10 1tuwA1 TYR 49 H 0.30 1.01 0.42 -0.55 8.29 9.47 1tuwA1 TYR 49 HA 0.12 0.25 0.94 -0.75 4.56 5.11 1tuwA1 TYR 49 HB2 0.09 -0.01 -0.17 -0.04 3.06 2.94 1tuwA1 TYR 49 HB3 0.10 0.01 -0.14 -0.04 2.98 2.92 1tuwA1 TYR 49 HD2 0.10 -0.06 -0.15 -0.04 7.15 7.00 1tuwA1 TYR 49 HE2 0.12 -0.02 -0.17 -0.04 6.85 6.74 1tuwA1 MET 50 H -0.19 0.59 0.28 -0.55 8.47 8.60 1tuwA1 MET 50 HA -0.14 0.40 1.09 -0.75 4.52 5.11 1tuwA1 MET 50 HB2 0.04 -0.08 0.01 -0.04 2.15 2.07 1tuwA1 MET 50 HB3 -0.03 -0.01 -0.11 -0.04 2.03 1.84 1tuwA1 MET 50 HG2 -0.07 -0.02 -0.13 -0.04 2.63 2.37 1tuwA1 MET 50 HG3 -0.00 0.19 -0.28 -0.04 2.56 2.42 1tuwA1 MET 50 HE3 -0.12 -0.00 -0.11 -0.04 2.10 1.83 1tuwA1 HIS 51 H -0.08 0.64 0.30 -0.55 8.41 8.73 1tuwA1 HIS 51 HA -0.23 0.18 0.98 -0.75 4.63 4.81 1tuwA1 HIS 51 HB2 -0.36 -0.01 -0.07 -0.04 3.26 2.79 1tuwA1 HIS 51 HB3 -0.02 -0.04 0.19 -0.04 3.20 3.29 1tuwA1 HIS 51 HD2 -0.13 0.16 -0.21 -0.04 6.97 6.75 1tuwA1 HIS 51 HE1 0.25 -0.00 -0.11 -0.04 7.75 7.84 1tuwA1 LEU 52 H 0.13 0.76 0.37 -0.55 8.37 9.07 1tuwA1 LEU 52 HA -0.00 0.25 1.05 -0.75 4.35 4.90 1tuwA1 LEU 52 HB2 0.17 -0.04 0.00 -0.04 1.64 1.73 1tuwA1 LEU 52 HB3 0.15 0.02 0.16 -0.04 1.64 1.94 1tuwA1 LEU 52 HG 0.01 -0.01 -0.48 -0.04 1.64 1.12 1tuwA1 LEU 52 HD13 -0.03 0.05 -0.09 -0.04 0.93 0.81 1tuwA1 LEU 52 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.81 1tuwA1 ILE 53 H -0.08 0.70 0.40 -0.55 8.25 8.71 1tuwA1 ILE 53 HA 0.00 0.29 1.12 -0.75 4.18 4.84 1tuwA1 ILE 53 HB -0.10 -0.07 0.08 -0.04 1.89 1.77 1tuwA1 ILE 53 HG12 0.01 0.05 -0.04 -0.04 1.49 1.47 1tuwA1 ILE 53 HG13 -0.34 -0.05 -0.51 -0.04 1.21 0.26 1tuwA1 ILE 53 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.69 1tuwA1 ILE 53 HD13 -0.30 -0.01 -0.13 -0.04 0.88 0.40 1tuwA1 GLU 54 H 0.00 0.59 0.33 -0.55 8.60 8.97 1tuwA1 GLU 54 HA -0.06 0.37 1.11 -0.75 4.29 4.96 1tuwA1 ALA 55 H 0.05 0.67 0.30 -0.55 8.40 8.88 1tuwA1 ALA 55 HA 0.05 0.15 0.80 -0.75 4.34 4.59 1tuwA1 ALA 55 HB3 0.13 -0.01 0.04 -0.04 1.41 1.54 1tuwA1 ASP 56 H 0.04 0.20 0.24 -0.55 8.40 8.33 1tuwA1 ASP 56 HA 0.04 0.34 1.15 -0.75 4.63 5.41 1tuwA1 ASP 56 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1tuwA1 ASP 56 HB3 0.01 0.02 0.18 -0.04 2.70 2.86 1tuwA1 ASP 57 H 0.04 0.18 0.13 -0.55 8.40 8.20 1tuwA1 ASP 57 HA -0.06 0.14 0.51 -0.75 4.63 4.46 1tuwA1 ASP 58 H -0.32 0.20 0.09 -0.55 8.40 7.82 1tuwA1 ASP 58 HA -1.56 0.07 0.50 -0.75 4.63 2.87 1tuwA1 ASP 58 HB2 -0.58 0.08 0.11 -0.04 2.71 2.27 1tuwA1 ASP 58 HB3 -0.28 0.04 0.19 -0.04 2.70 2.62 1tuwA1 ILE 59 H -0.24 0.26 0.23 -0.55 8.25 7.95 1tuwA1 ILE 59 HA -0.11 0.12 0.58 -0.75 4.18 4.01 1tuwA1 ILE 59 HB -0.02 0.10 0.09 -0.04 1.89 2.02 1tuwA1 ILE 59 HG12 -0.01 0.37 0.15 -0.04 1.49 1.96 1tuwA1 ILE 59 HG13 -0.05 -0.06 0.04 -0.04 1.21 1.10 1tuwA1 ILE 59 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1tuwA1 ILE 59 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 1tuwA1 MET 60 H -0.17 0.10 -0.17 -0.55 8.47 7.68 1tuwA1 MET 60 HA -0.46 0.10 0.31 -0.75 4.52 3.72 1tuwA1 MET 60 HB2 -0.04 0.01 0.00 -0.04 2.15 2.09 1tuwA1 MET 60 HB3 -0.34 0.05 -0.02 -0.04 2.03 1.68 1tuwA1 MET 60 HG2 0.02 -0.09 0.03 -0.04 2.63 2.55 1tuwA1 MET 60 HG3 0.12 0.10 -0.01 -0.04 2.56 2.74 1tuwA1 MET 60 HE3 -0.22 0.01 -0.06 -0.04 2.10 1.79 1tuwA1 GLU 61 H -0.09 0.16 -0.30 -0.55 8.60 7.83 1tuwA1 GLU 61 HA 0.20 0.10 0.51 -0.75 4.29 4.34 1tuwA1 GLU 61 HB2 -0.00 0.05 0.08 -0.04 2.09 2.17 1tuwA1 GLU 61 HB3 0.06 0.05 0.06 -0.04 1.99 2.12 1tuwA1 GLU 61 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1tuwA1 GLU 61 HG3 0.02 0.07 0.02 -0.04 2.34 2.40 1tuwA1 ARG 62 H -0.07 0.20 -0.09 -0.55 8.46 7.95 1tuwA1 ARG 62 HA -0.03 0.01 0.32 -0.75 4.34 3.89 1tuwA1 ARG 62 HB2 -0.06 0.06 -0.07 -0.04 1.90 1.79 1tuwA1 ARG 62 HB3 -0.03 0.01 0.10 -0.04 1.80 1.83 1tuwA1 ARG 62 HG2 -0.05 -0.17 0.12 -0.04 1.67 1.53 1tuwA1 ARG 62 HG3 -0.08 0.33 0.18 -0.04 1.67 2.06 1tuwA1 ARG 62 HD2 -0.03 0.25 0.10 -0.04 3.22 3.51 1tuwA1 ARG 62 HD3 -0.03 -0.05 0.04 -0.04 3.22 3.15 1tuwA1 LEU 63 H -0.19 0.37 -0.46 -0.55 8.37 7.54 1tuwA1 LEU 63 HA -0.19 0.00 0.40 -0.75 4.35 3.81 1tuwA1 LEU 63 HB2 -0.35 0.02 0.10 -0.04 1.64 1.37 1tuwA1 LEU 63 HB3 -0.60 0.02 -0.02 -0.04 1.64 1.01 1tuwA1 LEU 63 HG -0.15 -0.05 -0.12 -0.04 1.64 1.28 1tuwA1 LEU 63 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.66 1tuwA1 LEU 63 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.71 1tuwA1 TYR 64 H -0.30 0.78 -0.02 -0.55 8.29 8.20 1tuwA1 TYR 64 HA -0.01 -0.03 0.45 -0.75 4.56 4.21 1tuwA1 TYR 64 HB2 -0.02 0.18 0.27 -0.04 3.06 3.45 1tuwA1 TYR 64 HB3 -0.02 -0.10 0.06 -0.04 2.98 2.89 1tuwA1 TYR 64 HD2 -0.00 -0.05 -0.12 -0.04 7.15 6.94 1tuwA1 TYR 64 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.66 1tuwA1 GLN 65 H 0.05 0.57 -0.18 -0.55 8.47 8.36 1tuwA1 GLN 65 HA 0.05 -0.00 0.35 -0.75 4.36 4.01 1tuwA1 ALA 66 H -0.07 0.76 -0.01 -0.55 8.40 8.53 1tuwA1 ALA 66 HA 0.07 -0.04 0.43 -0.75 4.34 4.04 1tuwA1 ALA 66 HB3 -0.26 0.01 0.12 -0.04 1.41 1.23 1tuwA1 ARG 67 H 0.02 0.38 -0.60 -0.55 8.46 7.71 1tuwA1 ARG 67 HA 0.04 0.09 0.38 -0.75 4.34 4.10 1tuwA1 SER 68 H 0.10 0.33 -0.05 -0.55 8.46 8.29 1tuwA1 SER 68 HA 0.08 0.07 0.46 -0.75 4.49 4.35 1tuwA1 SER 68 HB2 0.07 -0.04 0.07 -0.04 3.95 4.02 1tuwA1 SER 68 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 1tuwA1 HIS 69 H 0.23 0.08 -0.72 -0.55 8.41 7.46 1tuwA1 HIS 69 HA 0.10 0.12 0.50 -0.75 4.63 4.59 1tuwA1 HIS 69 HB2 0.12 -0.01 0.06 -0.04 3.26 3.39 1tuwA1 HIS 69 HB3 0.29 0.39 0.18 -0.04 3.20 4.02 1tuwA1 HIS 69 HD2 0.39 0.03 -0.02 -0.04 6.97 7.32 1tuwA1 HIS 69 HE1 0.06 0.04 0.04 -0.04 7.75 7.85 1tuwA1 PRO 70 HA -0.11 0.11 0.55 -0.51 4.44 4.47 1tuwA1 PRO 70 HB2 -0.24 0.01 0.04 -0.04 2.28 2.05 1tuwA1 PRO 70 HB3 -0.11 0.04 0.12 -0.04 2.02 2.03 1tuwA1 PRO 70 HG2 -0.12 0.02 0.11 -0.04 2.03 2.00 1tuwA1 PRO 70 HG3 -0.07 0.09 0.10 -0.04 2.03 2.11 1tuwA1 PRO 70 HD2 -0.22 0.06 0.25 -0.04 3.68 3.72 1tuwA1 PRO 70 HD3 -0.04 0.51 0.26 -0.04 3.65 4.34 1tuwA1 LEU 71 H -1.22 0.16 -0.08 -0.55 8.37 6.68 1tuwA1 LEU 71 HA -0.12 0.08 0.40 -0.75 4.35 3.95 1tuwA1 LEU 71 HB2 0.66 -0.02 0.09 -0.04 1.64 2.33 1tuwA1 LEU 71 HB3 -0.08 0.07 -0.16 -0.04 1.64 1.44 1tuwA1 LEU 71 HG -0.13 -0.01 0.08 -0.04 1.64 1.54 1tuwA1 LEU 71 HD13 0.09 0.00 0.03 -0.04 0.93 1.02 1tuwA1 LEU 71 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 1tuwA1 PHE 72 H 0.20 0.22 -0.62 -0.55 8.34 7.59 1tuwA1 PHE 72 HA 0.08 0.11 0.91 -0.75 4.62 4.96 1tuwA1 PHE 72 HB2 0.11 0.33 0.04 -0.04 3.15 3.60 1tuwA1 PHE 72 HB3 0.06 -0.09 0.12 -0.04 3.06 3.11 1tuwA1 PHE 72 HD2 0.23 -0.02 -0.04 -0.04 7.28 7.40 1tuwA1 PHE 72 HE2 0.25 -0.02 -0.08 -0.04 7.38 7.48 1tuwA1 PHE 72 HZ 0.12 0.11 -0.01 -0.04 7.32 7.50 1tuwA1 GLN 73 H 0.02 0.32 -0.19 -0.55 8.47 8.07 1tuwA1 GLN 73 HA 0.06 0.19 0.45 -0.75 4.36 4.31 1tuwA1 GLU 74 H 0.00 0.21 -0.12 -0.55 8.60 8.14 1tuwA1 GLU 74 HA -0.01 0.06 0.35 -0.75 4.29 3.93 1tuwA1 GLU 74 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 1tuwA1 GLU 74 HB3 -0.00 0.01 0.07 -0.04 1.99 2.02 1tuwA1 GLU 74 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 1tuwA1 GLU 74 HG3 -0.01 0.04 0.04 -0.04 2.34 2.36 1tuwA1 VAL 75 H 0.00 0.19 -0.09 -0.55 8.24 7.79 1tuwA1 VAL 75 HA -0.12 0.04 0.37 -0.75 4.13 3.67 1tuwA1 VAL 75 HB -0.13 0.01 0.11 -0.04 2.12 2.07 1tuwA1 VAL 75 HG13 0.02 0.02 -0.08 -0.04 0.97 0.90 1tuwA1 VAL 75 HG23 -0.56 0.00 -0.06 -0.04 0.95 0.30 1tuwA1 ASN 76 H 0.02 0.25 -0.69 -0.55 8.53 7.56 1tuwA1 ASN 76 HA -0.01 -0.02 0.40 -0.75 4.76 4.37 1tuwA1 ASN 76 HB2 0.07 0.34 0.28 -0.04 2.88 3.52 1tuwA1 ASN 76 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.72 1tuwA1 ASN 76 HD21 0.08 -0.11 -0.02 -0.04 7.03 6.94 1tuwA1 ASN 76 HD22 0.16 0.27 0.09 -0.04 7.74 8.23 1tuwA1 GLU 77 H -0.01 0.00 0.16 -0.55 8.60 8.20 1tuwA1 GLU 77 HA -0.04 0.05 0.45 -0.75 4.29 3.99 1tuwA1 GLU 77 HB2 -0.05 0.00 -0.24 -0.04 2.09 1.77 1tuwA1 GLU 77 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 1tuwA1 GLU 77 HG2 -0.01 0.00 0.25 -0.04 2.34 2.53 1tuwA1 GLU 77 HG3 -0.02 -0.13 -0.08 -0.04 2.34 2.07 1tuwA1 ARG 78 H -0.04 0.87 0.00 -0.55 8.46 8.74 1tuwA1 ARG 78 HA -0.04 -0.01 0.41 -0.75 4.34 3.95 1tuwA1 ARG 78 HB2 -0.04 0.41 0.16 -0.04 1.90 2.39 1tuwA1 ARG 78 HB3 -0.05 -0.03 0.09 -0.04 1.80 1.78 1tuwA1 ARG 78 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.62 1tuwA1 ARG 78 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1tuwA1 ARG 78 HD2 -0.02 -0.04 -0.18 -0.04 3.22 2.94 1tuwA1 ARG 78 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 1tuwA1 VAL 79 H -0.07 0.73 -0.05 -0.55 8.24 8.30 1tuwA1 VAL 79 HA 0.14 -0.03 0.36 -0.75 4.13 3.85 1tuwA1 VAL 79 HB -0.07 0.10 0.12 -0.04 2.12 2.23 1tuwA1 VAL 79 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.88 1tuwA1 VAL 79 HG23 -0.34 -0.01 0.06 -0.04 0.95 0.62 1tuwA1 GLY 80 H -0.04 0.48 -0.32 -0.55 8.43 8.00 1tuwA1 GLY 80 HA2 -0.06 -0.07 0.24 -0.51 4.01 3.62 1tuwA1 GLY 80 HA3 -0.06 0.14 0.35 -0.51 4.01 3.93 1tuwA1 GLN 81 H -0.22 0.54 -0.36 -0.55 8.47 7.88 1tuwA1 GLN 81 HA -0.19 0.09 0.52 -0.75 4.36 4.02 1tuwA1 GLN 81 HB2 -0.52 -0.10 0.06 -0.04 2.15 1.55 1tuwA1 GLN 81 HB3 -0.26 -0.08 0.12 -0.04 2.02 1.76 1tuwA1 GLN 81 HG2 -0.28 0.31 0.19 -0.04 2.40 2.58 1tuwA1 GLN 81 HG3 -0.72 0.24 0.12 -0.04 2.39 1.99 1tuwA1 GLN 81 HE21 -0.17 -0.11 -0.00 -0.04 6.97 6.64 1tuwA1 GLN 81 HE22 -0.18 0.05 0.08 -0.04 7.69 7.59 1tuwA1 TYR 82 H -0.10 0.69 -0.21 -0.55 8.29 8.12 1tuwA1 TYR 82 HA -0.04 0.17 1.02 -0.75 4.56 4.95 1tuwA1 TYR 82 HB2 -0.05 0.05 0.03 -0.04 3.06 3.06 1tuwA1 TYR 82 HB3 -0.01 -0.16 0.16 -0.04 2.98 2.93 1tuwA1 TYR 82 HD2 -0.02 0.03 0.02 -0.04 7.15 7.13 1tuwA1 TYR 82 HE2 -0.13 -0.02 -0.08 -0.04 6.85 6.57 1tuwA1 LEU 83 H -0.05 0.33 -0.12 -0.55 8.37 7.98 1tuwA1 LEU 83 HA -0.05 0.33 1.30 -0.75 4.35 5.18 1tuwA1 LEU 83 HB2 -0.11 -0.03 -0.11 -0.04 1.64 1.34 1tuwA1 LEU 83 HB3 -0.13 -0.05 -0.05 -0.04 1.64 1.37 1tuwA1 LEU 83 HG -0.13 0.11 -0.23 -0.04 1.64 1.34 1tuwA1 LEU 83 HD13 -0.41 -0.03 -0.18 -0.04 0.93 0.27 1tuwA1 LEU 83 HD23 -0.49 0.01 -0.24 -0.04 0.89 0.12 1tuwA1 THR 84 H -0.04 0.55 0.31 -0.55 8.28 8.55 1tuwA1 THR 84 HA -0.17 0.23 0.91 -0.75 4.39 4.61 1tuwA1 THR 84 HB -0.04 -0.05 0.03 -0.04 4.32 4.22 1tuwA1 THR 84 HG23 -0.10 0.04 -0.05 -0.04 1.22 1.07 1tuwA1 PRO 85 HA -0.22 -0.02 0.49 -0.51 4.44 4.18 1tuwA1 PRO 85 HB2 -0.31 0.12 -0.06 -0.04 2.28 1.99 1tuwA1 PRO 85 HB3 -1.00 -0.05 0.04 -0.04 2.02 0.96 1tuwA1 PRO 85 HG2 -0.78 0.07 0.02 -0.04 2.03 1.29 1tuwA1 PRO 85 HG3 -1.77 0.00 -0.02 -0.04 2.03 0.20 1tuwA1 PRO 85 HD2 -0.32 0.12 0.20 -0.04 3.68 3.65 1tuwA1 PRO 85 HD3 -0.45 0.20 0.08 -0.04 3.65 3.44 1tuwA1 TYR 86 H 0.17 0.17 0.27 -0.55 8.29 8.35 1tuwA1 TYR 86 HA 0.02 0.08 0.36 -0.75 4.56 4.27 1tuwA1 TYR 86 HB2 0.08 0.05 0.04 -0.04 3.06 3.19 1tuwA1 TYR 86 HB3 0.09 -0.04 0.22 -0.04 2.98 3.21 1tuwA1 TYR 86 HD2 0.07 -0.01 -0.06 -0.04 7.15 7.11 1tuwA1 TYR 86 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.80 1tuwA1 ALA 87 H 0.27 0.07 0.03 -0.55 8.40 8.23 1tuwA1 ALA 87 HA -0.11 0.14 0.71 -0.75 4.34 4.32 1tuwA1 ALA 87 HB3 0.18 -0.00 0.05 -0.04 1.41 1.60 1tuwA1 GLN 88 H -0.01 0.15 0.16 -0.55 8.47 8.23 1tuwA1 GLN 88 HA 0.03 0.16 0.40 -0.75 4.36 4.20 1tuwA1 GLN 88 HB2 -0.02 0.04 0.14 -0.04 2.15 2.28 1tuwA1 GLN 88 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1tuwA1 GLN 88 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.32 1tuwA1 GLN 88 HG3 0.02 0.04 0.12 -0.04 2.39 2.53 1tuwA1 GLN 88 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 1tuwA1 GLN 88 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1tuwA1 ASP 89 H 0.10 0.01 -0.31 -0.55 8.40 7.65 1tuwA1 ASP 89 HA 0.08 0.18 0.57 -0.75 4.63 4.71 1tuwA1 ASP 89 HB2 0.05 0.01 0.12 -0.04 2.71 2.85 1tuwA1 ASP 89 HB3 0.05 -0.00 0.04 -0.04 2.70 2.74 1tuwA1 TRP 90 H 0.31 0.31 -0.43 -0.55 7.97 7.62 1tuwA1 TRP 90 HA 0.03 -0.04 0.50 -0.75 4.62 4.35 1tuwA1 TRP 90 HB2 0.06 0.00 0.05 -0.04 3.23 3.29 1tuwA1 TRP 90 HB3 0.03 0.11 0.04 -0.04 3.23 3.37 1tuwA1 TRP 90 HD1 0.08 0.05 -0.17 -0.04 7.22 7.13 1tuwA1 TRP 90 HE1 0.07 0.00 -0.20 -0.04 10.20 10.03 1tuwA1 TRP 90 HE3 0.02 0.06 -0.51 -0.04 7.59 7.12 1tuwA1 TRP 90 HZ2 0.05 -0.04 -0.28 -0.04 7.44 7.12 1tuwA1 TRP 90 HZ3 0.02 0.05 -0.20 -0.04 7.13 6.96 1tuwA1 TRP 90 HH2 0.03 0.03 -0.13 -0.04 7.19 7.07 1tuwA1 GLU 91 H -0.65 -0.06 0.25 -0.55 8.60 7.60 1tuwA1 GLU 91 HA -0.12 0.27 0.94 -0.75 4.29 4.62 1tuwA1 GLU 91 HB2 -0.29 -0.06 -0.03 -0.04 2.09 1.67 1tuwA1 GLU 91 HB3 -0.14 0.02 0.10 -0.04 1.99 1.93 1tuwA1 GLU 91 HG2 -0.07 0.04 -0.47 -0.04 2.34 1.80 1tuwA1 GLU 91 HG3 -0.15 -0.04 0.03 -0.04 2.34 2.14 1tuwA1 GLU 92 H -1.48 0.04 0.23 -0.55 8.60 6.85 1tuwA1 GLU 92 HA -1.16 0.25 0.60 -0.75 4.29 3.23 1tuwA1 GLU 92 HB2 -0.32 -0.02 0.13 -0.04 2.09 1.84 1tuwA1 GLU 92 HB3 -0.40 0.21 -0.32 -0.04 1.99 1.43 1tuwA1 GLU 92 HG2 -0.48 -0.05 -0.01 -0.04 2.34 1.75 1tuwA1 GLU 92 HG3 -0.37 -0.27 -0.24 -0.04 2.34 1.41 1tuwA1 LEU 93 H -0.10 0.26 0.14 -0.55 8.37 8.13 1tuwA1 LEU 93 HA 0.45 0.11 0.31 -0.75 4.35 4.46 1tuwA1 LEU 93 HB2 0.25 0.09 0.11 -0.04 1.64 2.05 1tuwA1 LEU 93 HB3 0.10 -0.01 0.15 -0.04 1.64 1.83 1tuwA1 LEU 93 HG 0.37 -0.02 -0.30 -0.04 1.64 1.65 1tuwA1 LEU 93 HD13 0.29 0.00 -0.04 -0.04 0.93 1.14 1tuwA1 LEU 93 HD23 0.29 0.02 -0.08 -0.04 0.89 1.07 1tuwA1 LYS 94 H -0.29 0.10 -0.18 -0.55 8.42 7.51 1tuwA1 LYS 94 HA -0.10 0.05 0.30 -0.75 4.32 3.82 1tuwA1 ASP 95 H -0.30 0.47 -0.41 -0.55 8.40 7.61 1tuwA1 ASP 95 HA -0.04 0.09 0.53 -0.75 4.63 4.46 1tuwA1 ASP 95 HB2 -0.87 0.15 0.17 -0.04 2.71 2.12 1tuwA1 ASP 95 HB3 -0.03 -0.01 0.14 -0.04 2.70 2.75 1tuwA1 SER 96 H 0.26 0.78 -0.11 -0.55 8.46 8.83 1tuwA1 SER 96 HA 0.29 0.14 0.90 -0.75 4.49 5.06 1tuwA1 SER 96 HB2 0.33 0.08 0.09 -0.04 3.95 4.41 1tuwA1 SER 96 HB3 0.27 -0.05 0.15 -0.04 3.93 4.26 1tuwA1 LYS 97 H 0.13 0.34 -0.20 -0.55 8.42 8.14 1tuwA1 LYS 97 HA 0.10 0.09 0.77 -0.75 4.32 4.54 1tuwA1 LYS 97 HB2 0.18 -0.09 0.11 -0.04 1.87 2.03 1tuwA1 LYS 97 HB3 0.11 0.05 0.19 -0.04 1.79 2.10 1tuwA1 LYS 97 HG2 0.08 0.30 -0.01 -0.04 1.46 1.79 1tuwA1 LYS 97 HG3 0.11 -0.12 -0.01 -0.04 1.46 1.40 1tuwA1 LYS 97 HD2 0.18 -0.13 0.01 -0.04 1.69 1.71 1tuwA1 LYS 97 HD3 0.18 -0.03 0.02 -0.04 1.68 1.80 1tuwA1 LYS 97 HE2 0.10 -0.05 -0.02 -0.04 2.99 2.98 1tuwA1 LYS 97 HE3 0.09 0.37 0.10 -0.04 2.99 3.51 1tuwA1 ALA 98 H 0.05 0.59 0.42 -0.55 8.40 8.91 1tuwA1 ALA 98 HA 0.04 0.06 0.58 -0.75 4.34 4.27 1tuwA1 ALA 98 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1tuwA1 GLU 99 H 0.06 0.13 0.18 -0.55 8.60 8.43 1tuwA1 GLU 99 HA 0.07 0.20 0.84 -0.75 4.29 4.64 1tuwA1 GLU 99 HB2 0.11 -0.05 -0.04 -0.04 2.09 2.07 1tuwA1 GLU 99 HB3 0.09 0.08 -0.11 -0.04 1.99 2.01 1tuwA1 GLU 99 HG2 0.05 0.07 -0.08 -0.04 2.34 2.34 1tuwA1 GLU 99 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1tuwA1 VAL 100 H 0.07 0.17 0.19 -0.55 8.24 8.11 1tuwA1 VAL 100 HA 0.04 0.11 0.66 -0.75 4.13 4.19 1tuwA1 VAL 100 HB 0.04 -0.01 0.20 -0.04 2.12 2.30 1tuwA1 VAL 100 HG13 -0.02 0.02 -0.20 -0.04 0.97 0.72 1tuwA1 VAL 100 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 1tuwA1 PHE 101 H -0.03 0.16 0.21 -0.55 8.34 8.12 1tuwA1 PHE 101 HA 0.05 0.29 1.10 -0.75 4.62 5.31 1tuwA1 PHE 101 HB2 0.05 -0.01 0.17 -0.04 3.15 3.32 1tuwA1 PHE 101 HB3 0.03 0.02 -0.08 -0.04 3.06 2.99 1tuwA1 PHE 101 HD2 0.04 0.04 0.01 -0.04 7.28 7.33 1tuwA1 PHE 101 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 1tuwA1 PHE 101 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 1tuwA1 TYR 102 H -0.12 0.21 0.07 -0.55 8.29 7.90 1tuwA1 TYR 102 HA -0.05 0.09 0.53 -0.75 4.56 4.37 1tuwA1 TYR 102 HB2 -0.28 0.14 -0.19 -0.04 3.06 2.69 1tuwA1 TYR 102 HB3 -0.49 -0.06 -0.08 -0.04 2.98 2.32 1tuwA1 TYR 102 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.94 1tuwA1 TYR 102 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.73 1tuwA1 SER 103 H -0.65 0.31 0.13 -0.55 8.46 7.71 1tuwA1 SER 103 HA -0.08 0.13 0.74 -0.75 4.49 4.52 1tuwA1 SER 103 HB2 -0.09 0.02 -0.22 -0.04 3.95 3.62 1tuwA1 SER 103 HB3 -0.14 -0.01 -0.01 -0.04 3.93 3.73 1tuwA1 TRP 104 H 0.08 0.30 0.13 -0.55 7.97 7.93 1tuwA1 TRP 104 HA -0.17 0.15 0.82 -0.75 4.62 4.66 1tuwA1 TRP 104 HB2 -0.15 0.04 -0.13 -0.04 3.23 2.95 1tuwA1 TRP 104 HB3 0.08 -0.03 -0.00 -0.04 3.23 3.23 1tuwA1 TRP 104 HD1 -0.03 0.02 0.02 -0.04 7.22 7.18 1tuwA1 TRP 104 HE1 0.00 -0.00 -0.08 -0.04 10.20 10.09 1tuwA1 TRP 104 HE3 0.03 0.01 -0.12 -0.04 7.59 7.47 1tuwA1 TRP 104 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.34 1tuwA1 TRP 104 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.06 1tuwA1 TRP 104 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1tuwA1 THR 105 H -0.69 0.25 0.12 -0.55 8.28 7.41 1tuwA1 THR 105 HA -0.70 0.21 1.03 -0.75 4.39 4.18 1tuwA1 THR 105 HB -0.37 -0.01 0.02 -0.04 4.32 3.93 1tuwA1 THR 105 HG23 -0.28 0.06 0.01 -0.04 1.22 0.96 1tuwA1 ALA 106 H -1.04 0.11 0.09 -0.55 8.40 7.01 1tuwA1 ALA 106 HA -0.58 0.16 0.62 -0.75 4.34 3.78 1tuwA1 ALA 106 HB3 -0.18 -0.00 0.06 -0.04 1.41 1.25 1tuwA1 PRO 107 HA -0.09 0.20 0.49 -0.51 4.44 4.53 1tuwA1 PRO 107 HB2 -0.01 0.02 0.08 -0.04 2.28 2.32 1tuwA1 PRO 107 HB3 -0.04 0.05 0.04 -0.04 2.02 2.04 1tuwA1 PRO 107 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 1tuwA1 PRO 107 HG3 0.03 0.05 0.06 -0.04 2.03 2.12 1tuwA1 PRO 107 HD2 0.10 0.07 0.18 -0.04 3.68 3.99 1tuwA1 PRO 107 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99