============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 14 0.840 -8.525 42.796 51.194 -99.200 -91.000 TYR 26 0.840 -7.785 42.918 57.458 -99.200 -91.000 PHE 28 1.000 -3.558 44.660 51.809 -99.200 -91.000 TYR 30 0.840 5.189 42.499 47.679 -99.200 -91.000 HIS 48 0.900 16.147 45.284 55.697 -99.200 -91.000 TRP 49 1.040 10.251 43.340 50.810 -99.200 -91.000 TRP6 49 1.020 9.604 45.185 49.477 -99.200 -91.000 TYR 79 0.840 12.507 39.909 37.702 -99.200 -91.000 TYR 81 0.840 9.310 40.739 43.068 -99.200 -91.000 PHE 91 1.000 -2.522 52.926 55.575 -99.200 -91.000 TYR 94 0.840 10.500 51.902 55.225 -99.200 -91.000 TYR 97 0.840 13.846 44.929 45.392 -99.200 -91.000 HIS 105 0.900 28.271 43.287 45.885 -99.200 -91.000 PHE 106 1.000 23.603 49.095 41.765 -99.200 -91.000 PHE 113 1.000 5.004 48.818 48.363 -99.200 -91.000 HIS 122 0.900 -15.486 60.392 53.321 -99.200 -91.000 HIS 125 0.900 -17.811 62.681 46.743 -99.200 -91.000 HIS 126 0.900 -11.643 68.532 44.898 -99.200 -91.000 HIS 127 0.900 -18.580 71.516 43.468 -99.200 -91.000 HIS 128 0.900 -16.632 74.641 35.741 -99.200 -91.000 HIS 129 0.900 -15.736 75.447 43.537 -99.200 -91.000 HIS 130 0.900 -19.475 81.426 37.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tzaA1 ALA 3 HA -0.05 0.03 0.23 -0.75 4.34 3.79 1tzaA1 ALA 3 HB3 -0.08 -0.02 0.06 -0.04 1.41 1.34 1tzaA1 LEU 4 H -0.27 0.20 0.07 -0.55 8.37 7.82 1tzaA1 LEU 4 HA -0.27 0.11 0.62 -0.75 4.35 4.05 1tzaA1 LEU 4 HB2 -1.48 0.06 -0.00 -0.04 1.64 0.17 1tzaA1 LEU 4 HB3 -1.18 0.01 0.12 -0.04 1.64 0.54 1tzaA1 LEU 4 HG -0.32 -0.02 -0.03 -0.04 1.64 1.23 1tzaA1 LEU 4 HD13 -0.40 0.01 -0.05 -0.04 0.93 0.46 1tzaA1 LEU 4 HD23 -0.21 0.01 -0.01 -0.04 0.89 0.64 1tzaA1 ASP 5 H -0.08 0.23 -0.46 -0.55 8.40 7.55 1tzaA1 ASP 5 HA 0.20 0.14 0.39 -0.75 4.63 4.61 1tzaA1 ASP 5 HB2 0.02 0.02 0.01 -0.04 2.71 2.72 1tzaA1 ASP 5 HB3 0.07 0.03 0.11 -0.04 2.70 2.86 1tzaA1 ASN 6 H -0.03 0.12 -0.38 -0.55 8.53 7.70 1tzaA1 ASN 6 HA 0.04 0.24 0.80 -0.75 4.76 5.08 1tzaA1 ASN 6 HB2 -0.01 0.01 0.01 -0.04 2.88 2.85 1tzaA1 ASN 6 HB3 0.01 0.01 0.03 -0.04 2.79 2.79 1tzaA1 ASN 6 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1tzaA1 ASN 6 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 1tzaA1 SER 7 H -0.04 0.24 -0.21 -0.55 8.46 7.90 1tzaA1 SER 7 HA 0.01 0.03 0.27 -0.75 4.49 4.04 1tzaA1 SER 7 HB2 -0.00 -0.15 0.13 -0.04 3.95 3.88 1tzaA1 SER 7 HB3 -0.10 -0.07 0.14 -0.04 3.93 3.86 1tzaA1 ILE 8 H 0.13 0.22 -0.47 -0.55 8.25 7.58 1tzaA1 ILE 8 HA 0.10 0.34 1.28 -0.75 4.18 5.13 1tzaA1 ILE 8 HB 0.18 -0.03 -0.00 -0.04 1.89 2.01 1tzaA1 ILE 8 HG12 0.15 0.05 -0.20 -0.04 1.49 1.45 1tzaA1 ILE 8 HG13 0.30 -0.15 -0.38 -0.04 1.21 0.95 1tzaA1 ILE 8 HG23 0.10 0.01 -0.25 -0.04 0.93 0.76 1tzaA1 ILE 8 HD13 0.16 -0.00 -0.20 -0.04 0.88 0.80 1tzaA1 ARG 9 H 0.08 0.55 0.35 -0.55 8.46 8.89 1tzaA1 ARG 9 HA 0.07 0.18 0.99 -0.75 4.34 4.82 1tzaA1 ARG 9 HB2 0.05 0.04 -0.01 -0.04 1.90 1.94 1tzaA1 ARG 9 HB3 0.05 -0.05 0.13 -0.04 1.80 1.89 1tzaA1 ARG 9 HG2 0.05 -0.01 -0.31 -0.04 1.67 1.36 1tzaA1 ARG 9 HG3 0.05 0.02 0.05 -0.04 1.67 1.75 1tzaA1 ARG 9 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1tzaA1 ARG 9 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1tzaA1 VAL 10 H 0.08 0.21 0.22 -0.55 8.24 8.20 1tzaA1 VAL 10 HA 0.12 0.33 1.23 -0.75 4.13 5.05 1tzaA1 VAL 10 HB 0.11 0.02 0.21 -0.04 2.12 2.41 1tzaA1 VAL 10 HG13 0.20 -0.01 -0.15 -0.04 0.97 0.96 1tzaA1 VAL 10 HG23 0.18 -0.01 -0.23 -0.04 0.95 0.86 1tzaA1 GLU 11 H 0.07 0.69 0.41 -0.55 8.60 9.22 1tzaA1 GLU 11 HA 0.02 0.15 0.94 -0.75 4.29 4.65 1tzaA1 GLU 11 HB2 0.02 -0.02 0.10 -0.04 2.09 2.14 1tzaA1 GLU 11 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 1tzaA1 GLU 11 HG2 0.03 0.05 -0.10 -0.04 2.34 2.27 1tzaA1 GLU 11 HG3 0.04 -0.03 -0.30 -0.04 2.34 2.01 1tzaA1 VAL 12 H -0.05 0.23 0.20 -0.55 8.24 8.06 1tzaA1 VAL 12 HA -0.12 0.32 1.04 -0.75 4.13 4.61 1tzaA1 VAL 12 HB -0.25 0.01 -0.25 -0.04 2.12 1.60 1tzaA1 VAL 12 HG13 -0.35 -0.00 -0.08 -0.04 0.97 0.50 1tzaA1 VAL 12 HG23 -0.87 -0.01 -0.26 -0.04 0.95 -0.23 1tzaA1 LYS 13 H -0.13 0.52 0.34 -0.55 8.42 8.59 1tzaA1 LYS 13 HA -0.07 0.15 0.86 -0.75 4.32 4.51 1tzaA1 LYS 13 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 1tzaA1 LYS 13 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 1tzaA1 LYS 13 HG2 -0.05 0.08 0.08 -0.04 1.46 1.52 1tzaA1 LYS 13 HG3 -0.04 -0.06 0.01 -0.04 1.46 1.33 1tzaA1 LYS 13 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1tzaA1 LYS 13 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1tzaA1 LYS 13 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.87 1tzaA1 LYS 13 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1tzaA1 THR 14 H -0.00 0.20 0.23 -0.55 8.28 8.15 1tzaA1 THR 14 HA 0.04 0.22 1.14 -0.75 4.39 5.03 1tzaA1 THR 14 HB 0.12 -0.01 0.18 -0.04 4.32 4.57 1tzaA1 THR 14 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.99 1tzaA1 GLU 15 H 0.19 0.56 0.35 -0.55 8.60 9.16 1tzaA1 GLU 15 HA 0.16 0.09 0.76 -0.75 4.29 4.55 1tzaA1 GLU 15 HB2 0.05 0.06 -0.31 -0.04 2.09 1.85 1tzaA1 GLU 15 HB3 0.05 -0.06 -0.03 -0.04 1.99 1.91 1tzaA1 GLU 15 HG2 0.03 0.13 -0.27 -0.04 2.34 2.20 1tzaA1 GLU 15 HG3 0.06 -0.00 0.07 -0.04 2.34 2.43 1tzaA1 TYR 16 H 0.26 0.19 0.18 -0.55 8.29 8.38 1tzaA1 TYR 16 HA -0.30 0.07 0.70 -0.75 4.56 4.27 1tzaA1 TYR 16 HB2 0.09 0.06 0.03 -0.04 3.06 3.21 1tzaA1 TYR 16 HB3 0.01 0.00 0.23 -0.04 2.98 3.18 1tzaA1 TYR 16 HD2 -0.65 0.03 -0.08 -0.04 7.15 6.41 1tzaA1 TYR 16 HE2 -0.07 -0.05 -0.12 -0.04 6.85 6.57 1tzaA1 ILE 17 H -0.34 0.59 0.43 -0.55 8.25 8.39 1tzaA1 ILE 17 HA -0.23 0.13 0.74 -0.75 4.18 4.06 1tzaA1 ILE 17 HB -0.20 -0.01 0.08 -0.04 1.89 1.72 1tzaA1 ILE 17 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.34 1tzaA1 ILE 17 HG13 -0.07 -0.01 -0.17 -0.04 1.21 0.93 1tzaA1 ILE 17 HG23 -0.13 -0.01 -0.13 -0.04 0.93 0.62 1tzaA1 ILE 17 HD13 -0.05 -0.00 -0.24 -0.04 0.88 0.55 1tzaA1 GLU 18 H -0.48 0.32 0.27 -0.55 8.60 8.17 1tzaA1 GLU 18 HA -0.47 0.12 0.68 -0.75 4.29 3.87 1tzaA1 GLU 18 HB2 -0.20 0.11 -0.36 -0.04 2.09 1.60 1tzaA1 GLU 18 HB3 -0.17 -0.06 -0.10 -0.04 1.99 1.62 1tzaA1 GLU 18 HG2 -0.10 0.26 -0.01 -0.04 2.34 2.44 1tzaA1 GLU 18 HG3 -0.12 -0.03 0.12 -0.04 2.34 2.28 1tzaA1 GLN 19 H -0.07 0.17 0.19 -0.55 8.47 8.21 1tzaA1 GLN 19 HA -0.01 0.11 0.81 -0.75 4.36 4.51 1tzaA1 GLN 19 HB2 0.13 0.01 0.17 -0.04 2.15 2.42 1tzaA1 GLN 19 HB3 -0.02 0.03 0.14 -0.04 2.02 2.14 1tzaA1 GLN 19 HG2 -0.20 -0.20 0.14 -0.04 2.40 2.10 1tzaA1 GLN 19 HG3 -0.23 0.04 0.13 -0.04 2.39 2.29 1tzaA1 GLN 19 HE21 0.12 0.02 -0.00 -0.04 6.97 7.07 1tzaA1 GLN 19 HE22 0.30 -0.01 0.01 -0.04 7.69 7.95 1tzaA1 GLN 20 H -0.18 0.64 0.23 -0.55 8.47 8.61 1tzaA1 GLN 20 HA -0.07 0.23 0.86 -0.75 4.36 4.62 1tzaA1 GLN 20 HB2 -0.07 -0.06 -0.07 -0.04 2.15 1.91 1tzaA1 GLN 20 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 1tzaA1 GLN 20 HG2 -0.07 -0.02 -0.26 -0.04 2.40 2.01 1tzaA1 GLN 20 HG3 -0.05 -0.02 -0.12 -0.04 2.39 2.16 1tzaA1 GLN 20 HE21 -0.08 0.01 -0.17 -0.04 6.97 6.69 1tzaA1 GLN 20 HE22 -0.10 -0.04 -0.25 -0.04 7.69 7.27 1tzaA1 SER 21 H -0.16 0.03 -0.01 -0.55 8.46 7.77 1tzaA1 SER 21 HA -0.11 0.20 0.58 -0.75 4.49 4.40 1tzaA1 SER 21 HB2 -0.12 -0.02 0.08 -0.04 3.95 3.85 1tzaA1 SER 21 HB3 -0.09 0.16 -0.08 -0.04 3.93 3.88 1tzaA1 SER 22 H -0.05 0.45 0.31 -0.55 8.46 8.63 1tzaA1 SER 22 HA -0.03 0.20 0.75 -0.75 4.49 4.66 1tzaA1 SER 22 HB2 -0.02 0.02 0.14 -0.04 3.95 4.06 1tzaA1 SER 22 HB3 -0.02 0.09 0.09 -0.04 3.93 4.05 1tzaA1 PRO 23 HA -0.01 0.08 0.32 -0.51 4.44 4.32 1tzaA1 PRO 23 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.26 1tzaA1 PRO 23 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1tzaA1 PRO 23 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1tzaA1 PRO 23 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1tzaA1 PRO 23 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1tzaA1 PRO 23 HD3 -0.01 0.18 0.22 -0.04 3.65 3.99 1tzaA1 GLU 24 H -0.01 -0.03 -0.45 -0.55 8.60 7.57 1tzaA1 GLU 24 HA 0.00 0.22 0.83 -0.75 4.29 4.59 1tzaA1 GLU 24 HB2 0.00 -0.03 -0.03 -0.04 2.09 1.98 1tzaA1 GLU 24 HB3 0.01 -0.00 0.17 -0.04 1.99 2.13 1tzaA1 GLU 24 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 1tzaA1 GLU 24 HG3 0.00 0.01 -0.64 -0.04 2.34 1.68 1tzaA1 ASP 25 H -0.02 0.36 -0.06 -0.55 8.40 8.14 1tzaA1 ASP 25 HA 0.00 0.18 0.92 -0.75 4.63 4.98 1tzaA1 ASP 25 HB2 -0.02 -0.10 0.16 -0.04 2.71 2.71 1tzaA1 ASP 25 HB3 -0.01 0.08 0.02 -0.04 2.70 2.76 1tzaA1 GLU 26 H 0.01 0.18 0.07 -0.55 8.60 8.31 1tzaA1 GLU 26 HA -0.13 -0.01 0.53 -0.75 4.29 3.92 1tzaA1 GLU 26 HB2 0.11 0.13 0.18 -0.04 2.09 2.46 1tzaA1 GLU 26 HB3 0.14 -0.01 -0.07 -0.04 1.99 2.01 1tzaA1 GLU 26 HG2 0.05 -0.00 -0.01 -0.04 2.34 2.33 1tzaA1 GLU 26 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 1tzaA1 LYS 27 H -0.43 0.13 0.18 -0.55 8.42 7.75 1tzaA1 LYS 27 HA -0.04 0.33 0.69 -0.75 4.32 4.55 1tzaA1 LYS 27 HB2 -0.13 -0.10 -0.41 -0.04 1.87 1.19 1tzaA1 LYS 27 HB3 -0.06 -0.02 -0.14 -0.04 1.79 1.53 1tzaA1 LYS 27 HG2 -0.02 0.02 -0.17 -0.04 1.46 1.25 1tzaA1 LYS 27 HG3 -0.05 0.03 -0.70 -0.04 1.46 0.70 1tzaA1 LYS 27 HD2 -0.05 0.32 -0.08 -0.04 1.69 1.84 1tzaA1 LYS 27 HD3 -0.03 -0.05 -0.09 -0.04 1.68 1.46 1tzaA1 LYS 27 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.83 1tzaA1 LYS 27 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1tzaA1 TYR 28 H 0.17 0.61 0.21 -0.55 8.29 8.72 1tzaA1 TYR 28 HA 0.08 0.11 1.02 -0.75 4.56 5.01 1tzaA1 TYR 28 HB2 0.15 0.01 0.01 -0.04 3.06 3.19 1tzaA1 TYR 28 HB3 -0.07 0.03 -0.08 -0.04 2.98 2.81 1tzaA1 TYR 28 HD2 0.02 0.10 -0.34 -0.04 7.15 6.89 1tzaA1 TYR 28 HE2 0.01 0.09 -0.26 -0.04 6.85 6.65 1tzaA1 LEU 29 H -0.02 0.70 0.31 -0.55 8.37 8.81 1tzaA1 LEU 29 HA 0.05 0.17 0.86 -0.75 4.35 4.67 1tzaA1 LEU 29 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.57 1tzaA1 LEU 29 HB3 -0.13 0.02 0.25 -0.04 1.64 1.73 1tzaA1 LEU 29 HG -0.07 -0.04 -0.32 -0.04 1.64 1.17 1tzaA1 LEU 29 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 1tzaA1 LEU 29 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.69 1tzaA1 PHE 30 H 0.22 0.77 0.49 -0.55 8.34 9.27 1tzaA1 PHE 30 HA 0.10 0.13 1.17 -0.75 4.62 5.26 1tzaA1 PHE 30 HB2 0.09 0.03 0.09 -0.04 3.15 3.32 1tzaA1 PHE 30 HB3 0.11 0.07 0.00 -0.04 3.06 3.20 1tzaA1 PHE 30 HD2 0.13 0.08 -0.22 -0.04 7.28 7.23 1tzaA1 PHE 30 HE2 0.05 0.08 -0.30 -0.04 7.38 7.17 1tzaA1 PHE 30 HZ -0.15 0.10 -0.34 -0.04 7.32 6.90 1tzaA1 SER 31 H 0.19 0.66 0.45 -0.55 8.46 9.21 1tzaA1 SER 31 HA -0.09 0.23 1.18 -0.75 4.49 5.06 1tzaA1 SER 31 HB2 -0.08 0.09 0.11 -0.04 3.95 4.04 1tzaA1 SER 31 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.80 1tzaA1 TYR 32 H -0.42 0.59 0.26 -0.55 8.29 8.16 1tzaA1 TYR 32 HA -0.09 0.22 0.91 -0.75 4.56 4.85 1tzaA1 TYR 32 HB2 -0.26 0.07 -0.05 -0.04 3.06 2.77 1tzaA1 TYR 32 HB3 -0.06 0.02 -0.13 -0.04 2.98 2.77 1tzaA1 TYR 32 HD2 -0.12 0.01 -0.32 -0.04 7.15 6.68 1tzaA1 TYR 32 HE2 0.03 0.03 -0.23 -0.04 6.85 6.65 1tzaA1 THR 33 H -0.04 0.68 0.30 -0.55 8.28 8.67 1tzaA1 THR 33 HA -0.16 0.28 1.15 -0.75 4.39 4.91 1tzaA1 THR 33 HB -0.06 -0.05 0.17 -0.04 4.32 4.33 1tzaA1 THR 33 HG23 -0.08 0.00 -0.17 -0.04 1.22 0.93 1tzaA1 ILE 34 H -0.39 0.46 0.28 -0.55 8.25 8.05 1tzaA1 ILE 34 HA -0.06 0.23 0.93 -0.75 4.18 4.53 1tzaA1 ILE 34 HB -0.25 -0.04 0.01 -0.04 1.89 1.58 1tzaA1 ILE 34 HG12 -0.08 -0.03 -0.14 -0.04 1.49 1.20 1tzaA1 ILE 34 HG13 0.40 -0.00 -0.13 -0.04 1.21 1.44 1tzaA1 ILE 34 HG23 0.33 0.01 -0.16 -0.04 0.93 1.06 1tzaA1 ILE 34 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.60 1tzaA1 THR 35 H 0.04 0.73 0.39 -0.55 8.28 8.89 1tzaA1 THR 35 HA 0.06 0.24 0.90 -0.75 4.39 4.83 1tzaA1 THR 35 HB 0.03 -0.06 0.15 -0.04 4.32 4.39 1tzaA1 THR 35 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 1tzaA1 ILE 36 H 0.17 0.76 0.21 -0.55 8.25 8.85 1tzaA1 ILE 36 HA 0.13 0.22 0.98 -0.75 4.18 4.76 1tzaA1 ILE 36 HB 0.17 0.00 0.18 -0.04 1.89 2.19 1tzaA1 ILE 36 HG12 0.21 0.02 -0.15 -0.04 1.49 1.52 1tzaA1 ILE 36 HG13 0.23 -0.12 -0.50 -0.04 1.21 0.79 1tzaA1 ILE 36 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 1tzaA1 ILE 36 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 1tzaA1 ILE 37 H 0.09 0.69 0.30 -0.55 8.25 8.78 1tzaA1 ILE 37 HA 0.07 0.24 0.98 -0.75 4.18 4.72 1tzaA1 ILE 37 HB 0.06 -0.06 0.15 -0.04 1.89 2.00 1tzaA1 ILE 37 HG12 0.05 -0.03 -0.15 -0.04 1.49 1.31 1tzaA1 ILE 37 HG13 0.06 0.03 -0.13 -0.04 1.21 1.14 1tzaA1 ILE 37 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 1tzaA1 ILE 37 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 1tzaA1 ASN 38 H 0.06 0.67 0.32 -0.55 8.53 9.03 1tzaA1 ASN 38 HA 0.07 0.19 0.98 -0.75 4.76 5.24 1tzaA1 ASN 38 HB2 0.06 -0.00 0.04 -0.04 2.88 2.93 1tzaA1 ASN 38 HB3 0.05 0.18 0.17 -0.04 2.79 3.15 1tzaA1 ASN 38 HD21 0.03 0.21 -0.25 -0.04 7.03 6.98 1tzaA1 ASN 38 HD22 0.03 0.26 -0.78 -0.04 7.74 7.21 1tzaA1 LEU 39 H 0.05 0.74 0.33 -0.55 8.37 8.94 1tzaA1 LEU 39 HA 0.02 0.03 0.69 -0.75 4.35 4.34 1tzaA1 LEU 39 HB2 0.03 0.12 0.07 -0.04 1.64 1.81 1tzaA1 LEU 39 HB3 0.02 -0.06 0.15 -0.04 1.64 1.70 1tzaA1 LEU 39 HG 0.04 0.02 -0.12 -0.04 1.64 1.54 1tzaA1 LEU 39 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 1tzaA1 LEU 39 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 1tzaA1 GLY 40 H 0.03 0.10 -0.18 -0.55 8.43 7.83 1tzaA1 GLY 40 HA2 -0.01 0.06 0.47 -0.51 4.01 4.02 1tzaA1 GLY 40 HA3 -0.00 0.02 0.36 -0.51 4.01 3.87 1tzaA1 GLU 41 H -0.02 0.11 0.16 -0.55 8.60 8.30 1tzaA1 GLU 41 HA -0.00 0.21 0.74 -0.75 4.29 4.49 1tzaA1 GLU 41 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 1tzaA1 GLU 41 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.04 1tzaA1 GLU 41 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 1tzaA1 GLU 41 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1tzaA1 GLN 42 H -0.00 0.15 -0.28 -0.55 8.47 7.79 1tzaA1 GLN 42 HA -0.00 0.13 0.76 -0.75 4.36 4.50 1tzaA1 GLN 42 HB2 -0.01 0.07 -0.12 -0.04 2.15 2.04 1tzaA1 GLN 42 HB3 -0.02 -0.07 0.00 -0.04 2.02 1.89 1tzaA1 GLN 42 HG2 0.00 0.23 -0.05 -0.04 2.40 2.54 1tzaA1 GLN 42 HG3 -0.01 -0.01 0.12 -0.04 2.39 2.46 1tzaA1 GLN 42 HE21 -0.04 0.01 0.00 -0.04 6.97 6.90 1tzaA1 GLN 42 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.62 1tzaA1 ALA 43 H 0.00 0.07 0.14 -0.55 8.40 8.07 1tzaA1 ALA 43 HA 0.02 0.24 0.46 -0.75 4.34 4.31 1tzaA1 ALA 43 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1tzaA1 ALA 44 H 0.02 0.70 0.26 -0.55 8.40 8.83 1tzaA1 ALA 44 HA 0.06 0.15 0.90 -0.75 4.34 4.70 1tzaA1 ALA 44 HB3 0.13 0.01 -0.06 -0.04 1.41 1.44 1tzaA1 LYS 45 H -0.03 0.93 0.27 -0.55 8.42 9.04 1tzaA1 LYS 45 HA -0.10 0.22 1.05 -0.75 4.32 4.74 1tzaA1 LYS 45 HB2 -0.05 -0.14 -0.09 -0.04 1.87 1.55 1tzaA1 LYS 45 HB3 -0.06 0.08 0.08 -0.04 1.79 1.85 1tzaA1 LYS 45 HG2 -0.08 0.01 -0.48 -0.04 1.46 0.87 1tzaA1 LYS 45 HG3 -0.08 0.06 -0.36 -0.04 1.46 1.03 1tzaA1 LYS 45 HD2 -0.04 -0.07 -0.11 -0.04 1.69 1.42 1tzaA1 LYS 45 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.46 1tzaA1 LYS 45 HE2 -0.05 -0.01 -0.09 -0.04 2.99 2.80 1tzaA1 LYS 45 HE3 -0.05 0.11 -0.05 -0.04 2.99 2.97 1tzaA1 LEU 46 H -0.19 0.58 0.15 -0.55 8.37 8.37 1tzaA1 LEU 46 HA -0.18 0.09 0.48 -0.75 4.35 3.99 1tzaA1 LEU 46 HB2 -0.29 0.01 0.02 -0.04 1.64 1.34 1tzaA1 LEU 46 HB3 -0.31 -0.02 0.17 -0.04 1.64 1.44 1tzaA1 LEU 46 HG -0.33 -0.01 -0.06 -0.04 1.64 1.19 1tzaA1 LEU 46 HD13 -0.78 -0.01 -0.11 -0.04 0.93 -0.01 1tzaA1 LEU 46 HD23 -0.23 -0.00 -0.42 -0.04 0.89 0.20 1tzaA1 GLU 47 H -0.10 0.68 0.41 -0.55 8.60 9.04 1tzaA1 GLU 47 HA -0.07 0.12 0.93 -0.75 4.29 4.52 1tzaA1 GLU 47 HB2 -0.01 0.13 0.20 -0.04 2.09 2.37 1tzaA1 GLU 47 HB3 -0.01 -0.11 0.04 -0.04 1.99 1.87 1tzaA1 GLU 47 HG2 -0.03 -0.05 -0.07 -0.04 2.34 2.15 1tzaA1 GLU 47 HG3 -0.04 0.21 -0.05 -0.04 2.34 2.41 1tzaA1 THR 48 H -0.04 0.33 0.30 -0.55 8.28 8.32 1tzaA1 THR 48 HA -0.01 0.16 1.24 -0.75 4.39 5.03 1tzaA1 THR 48 HB -0.01 0.12 0.20 -0.04 4.32 4.59 1tzaA1 THR 48 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.00 1tzaA1 ARG 49 H 0.02 0.56 0.41 -0.55 8.46 8.89 1tzaA1 ARG 49 HA -0.01 0.22 1.03 -0.75 4.34 4.82 1tzaA1 ARG 49 HB2 -0.28 -0.02 0.01 -0.04 1.90 1.57 1tzaA1 ARG 49 HB3 0.18 0.06 -0.15 -0.04 1.80 1.84 1tzaA1 ARG 49 HG2 0.08 0.17 -0.11 -0.04 1.67 1.77 1tzaA1 ARG 49 HG3 0.07 -0.12 -0.19 -0.04 1.67 1.39 1tzaA1 ARG 49 HD2 0.53 -0.06 -0.15 -0.04 3.22 3.50 1tzaA1 ARG 49 HD3 0.39 -0.01 -0.08 -0.04 3.22 3.48 1tzaA1 HIS 50 H -0.43 0.51 0.25 -0.55 8.41 8.21 1tzaA1 HIS 50 HA -0.09 0.24 0.98 -0.75 4.63 5.00 1tzaA1 HIS 50 HB2 -0.09 -0.01 -0.06 -0.04 3.26 3.06 1tzaA1 HIS 50 HB3 -0.16 -0.08 0.16 -0.04 3.20 3.08 1tzaA1 HIS 50 HD2 -0.05 -0.06 -0.07 -0.04 6.97 6.75 1tzaA1 HIS 50 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.58 1tzaA1 TRP 51 H -0.01 0.76 0.39 -0.55 7.97 8.56 1tzaA1 TRP 51 HA -0.32 0.32 1.04 -0.75 4.62 4.91 1tzaA1 TRP 51 HB2 -0.12 -0.13 0.12 -0.04 3.23 3.05 1tzaA1 TRP 51 HB3 -0.21 0.07 -0.04 -0.04 3.23 3.00 1tzaA1 TRP 51 HD1 0.06 -0.03 -0.12 -0.04 7.22 7.08 1tzaA1 TRP 51 HE1 0.27 -0.03 -0.12 -0.04 10.20 10.28 1tzaA1 TRP 51 HE3 -0.25 0.33 -0.12 -0.04 7.59 7.50 1tzaA1 TRP 51 HZ2 0.24 -0.04 -0.16 -0.04 7.44 7.44 1tzaA1 TRP 51 HZ3 0.03 0.06 -0.18 -0.04 7.13 7.00 1tzaA1 TRP 51 HH2 0.03 -0.02 -0.17 -0.04 7.19 6.98 1tzaA1 ILE 52 H -0.15 0.78 0.37 -0.55 8.25 8.70 1tzaA1 ILE 52 HA -0.26 0.13 0.94 -0.75 4.18 4.24 1tzaA1 ILE 52 HB -1.36 0.12 0.14 -0.04 1.89 0.74 1tzaA1 ILE 52 HG12 -0.21 -0.07 -0.06 -0.04 1.49 1.12 1tzaA1 ILE 52 HG13 -0.26 0.02 0.04 -0.04 1.21 0.97 1tzaA1 ILE 52 HG23 -0.37 -0.03 -0.13 -0.04 0.93 0.36 1tzaA1 ILE 52 HD13 -0.43 -0.07 -0.44 -0.04 0.88 -0.10 1tzaA1 ILE 53 H -0.16 0.60 0.30 -0.55 8.25 8.44 1tzaA1 ILE 53 HA -0.27 0.38 1.07 -0.75 4.18 4.60 1tzaA1 ILE 53 HB -0.11 -0.11 0.08 -0.04 1.89 1.71 1tzaA1 ILE 53 HG12 -0.32 0.11 -0.22 -0.04 1.49 1.01 1tzaA1 ILE 53 HG13 -0.15 -0.09 -0.36 -0.04 1.21 0.57 1tzaA1 ILE 53 HG23 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1tzaA1 ILE 53 HD13 -0.14 -0.02 -0.15 -0.04 0.88 0.53 1tzaA1 THR 54 H -0.21 0.71 0.26 -0.55 8.28 8.49 1tzaA1 THR 54 HA -0.08 0.28 0.99 -0.75 4.39 4.82 1tzaA1 THR 54 HB -0.10 -0.08 0.08 -0.04 4.32 4.18 1tzaA1 THR 54 HG23 -0.02 0.08 -0.21 -0.04 1.22 1.03 1tzaA1 ASP 55 H -0.05 0.50 0.20 -0.55 8.40 8.50 1tzaA1 ASP 55 HA -0.10 0.21 0.79 -0.75 4.63 4.78 1tzaA1 ASP 55 HB2 0.01 -0.07 0.23 -0.04 2.71 2.84 1tzaA1 ASP 55 HB3 -0.01 0.03 0.16 -0.04 2.70 2.84 1tzaA1 ALA 56 H 0.02 0.22 0.25 -0.55 8.40 8.35 1tzaA1 ALA 56 HA 0.19 0.10 0.27 -0.75 4.34 4.14 1tzaA1 ALA 56 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 1tzaA1 ASN 57 H 0.03 -0.03 -0.46 -0.55 8.53 7.52 1tzaA1 ASN 57 HA 0.03 0.25 0.76 -0.75 4.76 5.04 1tzaA1 ASN 57 HB2 0.02 -0.07 0.04 -0.04 2.88 2.82 1tzaA1 ASN 57 HB3 0.02 0.05 0.15 -0.04 2.79 2.96 1tzaA1 ASN 57 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 1tzaA1 ASN 57 HD22 0.02 0.08 -0.00 -0.04 7.74 7.80 1tzaA1 GLY 58 H 0.01 0.58 -0.24 -0.55 8.43 8.24 1tzaA1 GLY 58 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 1tzaA1 GLY 58 HA3 0.01 0.14 0.54 -0.51 4.01 4.19 1tzaA1 LYS 59 H 0.00 -0.07 -0.39 -0.55 8.42 7.41 1tzaA1 LYS 59 HA 0.00 0.10 0.50 -0.75 4.32 4.16 1tzaA1 LYS 59 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 1tzaA1 LYS 59 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 1tzaA1 LYS 59 HG2 0.01 0.04 0.05 -0.04 1.46 1.52 1tzaA1 LYS 59 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 1tzaA1 LYS 59 HD2 -0.00 0.14 -0.17 -0.04 1.69 1.62 1tzaA1 LYS 59 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1tzaA1 LYS 59 HE2 0.01 -0.09 -0.07 -0.04 2.99 2.80 1tzaA1 LYS 59 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1tzaA1 THR 60 H -0.01 0.15 0.28 -0.55 8.28 8.15 1tzaA1 THR 60 HA -0.05 0.35 1.33 -0.75 4.39 5.27 1tzaA1 THR 60 HB -0.07 0.08 0.05 -0.04 4.32 4.35 1tzaA1 THR 60 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 1tzaA1 SER 61 H -0.07 0.68 0.46 -0.55 8.46 8.99 1tzaA1 SER 61 HA -0.01 0.13 0.84 -0.75 4.49 4.69 1tzaA1 SER 61 HB2 -0.04 -0.03 0.03 -0.04 3.95 3.87 1tzaA1 SER 61 HB3 -0.01 0.00 0.07 -0.04 3.93 3.95 1tzaA1 GLU 62 H 0.01 0.23 0.20 -0.55 8.60 8.49 1tzaA1 GLU 62 HA -0.06 0.32 1.04 -0.75 4.29 4.84 1tzaA1 GLU 62 HB2 0.02 -0.07 -0.03 -0.04 2.09 1.96 1tzaA1 GLU 62 HB3 0.07 -0.04 0.01 -0.04 1.99 1.99 1tzaA1 GLU 62 HG2 -0.10 0.16 0.11 -0.04 2.34 2.46 1tzaA1 GLU 62 HG3 -0.09 0.02 0.12 -0.04 2.34 2.35 1tzaA1 VAL 63 H 0.04 0.44 0.21 -0.55 8.24 8.38 1tzaA1 VAL 63 HA 0.10 0.19 1.04 -0.75 4.13 4.70 1tzaA1 VAL 63 HB 0.32 -0.05 0.08 -0.04 2.12 2.42 1tzaA1 VAL 63 HG13 0.21 0.01 -0.16 -0.04 0.97 0.99 1tzaA1 VAL 63 HG23 0.07 0.00 -0.18 -0.04 0.95 0.79 1tzaA1 GLN 64 H 0.11 0.27 0.19 -0.55 8.47 8.50 1tzaA1 GLN 64 HA 0.14 0.33 1.02 -0.75 4.36 5.09 1tzaA1 GLN 64 HB2 0.14 -0.06 -0.03 -0.04 2.15 2.16 1tzaA1 GLN 64 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 1tzaA1 GLN 64 HG2 0.27 0.08 0.24 -0.04 2.40 2.94 1tzaA1 GLN 64 HG3 0.02 -0.05 0.00 -0.04 2.39 2.33 1tzaA1 GLN 64 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.81 1tzaA1 GLN 64 HE22 -0.09 -0.03 -0.02 -0.04 7.69 7.51 1tzaA1 GLY 65 H 0.06 0.52 0.35 -0.55 8.43 8.81 1tzaA1 GLY 65 HA2 0.04 0.06 0.51 -0.51 4.01 4.12 1tzaA1 GLY 65 HA3 0.07 0.05 0.33 -0.51 4.01 3.94 1tzaA1 ALA 66 H 0.02 0.11 0.15 -0.55 8.40 8.14 1tzaA1 ALA 66 HA -0.01 0.18 0.92 -0.75 4.34 4.68 1tzaA1 ALA 66 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1tzaA1 GLY 67 H -0.04 0.72 0.16 -0.55 8.43 8.73 1tzaA1 GLY 67 HA2 -0.11 0.06 0.07 -0.51 4.01 3.52 1tzaA1 GLY 67 HA3 -0.08 0.11 0.17 -0.51 4.01 3.70 1tzaA1 VAL 68 H -0.15 0.80 0.30 -0.55 8.24 8.64 1tzaA1 VAL 68 HA -0.04 0.09 0.68 -0.75 4.13 4.10 1tzaA1 VAL 68 HB -1.13 -0.04 -0.08 -0.04 2.12 0.83 1tzaA1 VAL 68 HG13 -0.17 -0.00 -0.27 -0.04 0.97 0.48 1tzaA1 VAL 68 HG23 -0.42 0.02 -0.06 -0.04 0.95 0.45 1tzaA1 VAL 69 H 0.01 0.14 0.07 -0.55 8.24 7.92 1tzaA1 VAL 69 HA 0.04 0.01 0.34 -0.75 4.13 3.76 1tzaA1 VAL 69 HB 0.05 0.02 0.22 -0.04 2.12 2.37 1tzaA1 VAL 69 HG13 0.15 0.04 0.05 -0.04 0.97 1.17 1tzaA1 VAL 69 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1tzaA1 GLY 70 H -0.00 0.09 -0.36 -0.55 8.43 7.61 1tzaA1 GLY 70 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 1tzaA1 GLY 70 HA3 0.00 0.10 0.53 -0.51 4.01 4.13 1tzaA1 GLU 71 H -0.05 0.69 -0.13 -0.55 8.60 8.56 1tzaA1 GLU 71 HA -0.03 0.17 0.88 -0.75 4.29 4.56 1tzaA1 GLU 71 HB2 -0.04 -0.06 -0.05 -0.04 2.09 1.90 1tzaA1 GLU 71 HB3 -0.01 0.03 -0.12 -0.04 1.99 1.86 1tzaA1 GLU 71 HG2 0.03 0.08 -0.07 -0.04 2.34 2.33 1tzaA1 GLU 71 HG3 -0.05 0.03 -0.04 -0.04 2.34 2.25 1tzaA1 THR 72 H -0.07 0.18 0.02 -0.55 8.28 7.86 1tzaA1 THR 72 HA -0.14 0.31 0.84 -0.75 4.39 4.64 1tzaA1 THR 72 HB -0.08 0.11 0.09 -0.04 4.32 4.40 1tzaA1 THR 72 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 1tzaA1 PRO 73 HA -0.15 0.03 0.54 -0.51 4.44 4.36 1tzaA1 PRO 73 HB2 -0.64 0.07 -0.10 -0.04 2.28 1.56 1tzaA1 PRO 73 HB3 -0.40 0.01 -0.00 -0.04 2.02 1.59 1tzaA1 PRO 73 HG2 -0.62 -0.02 0.04 -0.04 2.03 1.38 1tzaA1 PRO 73 HG3 -1.18 0.04 -0.04 -0.04 2.03 0.80 1tzaA1 PRO 73 HD2 -0.30 0.19 0.21 -0.04 3.68 3.74 1tzaA1 PRO 73 HD3 -0.28 0.20 -0.29 -0.04 3.65 3.24 1tzaA1 THR 74 H -0.08 0.14 0.17 -0.55 8.28 7.96 1tzaA1 THR 74 HA -0.08 0.19 0.81 -0.75 4.39 4.56 1tzaA1 THR 74 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 1tzaA1 THR 74 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.88 1tzaA1 ILE 75 H -0.05 0.97 0.29 -0.55 8.25 8.91 1tzaA1 ILE 75 HA 0.02 0.15 0.86 -0.75 4.18 4.45 1tzaA1 ILE 75 HB 0.00 -0.04 0.20 -0.04 1.89 2.01 1tzaA1 ILE 75 HG12 -0.06 -0.05 -0.15 -0.04 1.49 1.19 1tzaA1 ILE 75 HG13 -0.14 0.04 -0.16 -0.04 1.21 0.91 1tzaA1 ILE 75 HG23 0.07 0.05 -0.03 -0.04 0.93 0.97 1tzaA1 ILE 75 HD13 -0.06 0.02 -0.06 -0.04 0.88 0.73 1tzaA1 PRO 76 HA 0.01 -0.05 0.46 -0.51 4.44 4.35 1tzaA1 PRO 76 HB2 0.02 0.10 0.04 -0.04 2.28 2.40 1tzaA1 PRO 76 HB3 0.01 -0.06 0.05 -0.04 2.02 1.99 1tzaA1 PRO 76 HG2 0.03 0.12 -0.08 -0.04 2.03 2.06 1tzaA1 PRO 76 HG3 0.02 -0.00 0.03 -0.04 2.03 2.03 1tzaA1 PRO 76 HD2 0.04 0.05 0.19 -0.04 3.68 3.93 1tzaA1 PRO 76 HD3 0.02 0.21 0.10 -0.04 3.65 3.94 1tzaA1 PRO 77 HA 0.02 0.14 0.33 -0.51 4.44 4.43 1tzaA1 PRO 77 HB2 0.01 -0.04 -0.07 -0.04 2.28 2.14 1tzaA1 PRO 77 HB3 0.01 0.31 0.08 -0.04 2.02 2.37 1tzaA1 PRO 77 HG2 0.01 0.08 -0.29 -0.04 2.03 1.79 1tzaA1 PRO 77 HG3 0.01 -0.07 -0.60 -0.04 2.03 1.33 1tzaA1 PRO 77 HD2 0.01 0.10 0.06 -0.04 3.68 3.81 1tzaA1 PRO 77 HD3 0.01 -0.03 -0.02 -0.04 3.65 3.56 1tzaA1 ASN 78 H 0.02 0.31 0.28 -0.55 8.53 8.60 1tzaA1 ASN 78 HA 0.02 -0.02 0.36 -0.75 4.76 4.36 1tzaA1 ASN 78 HB2 0.01 -0.04 -0.11 -0.04 2.88 2.70 1tzaA1 ASN 78 HB3 0.02 0.09 0.02 -0.04 2.79 2.87 1tzaA1 ASN 78 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1tzaA1 ASN 78 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 1tzaA1 THR 79 H 0.04 0.31 -0.06 -0.55 8.28 8.02 1tzaA1 THR 79 HA 0.04 0.12 0.90 -0.75 4.39 4.69 1tzaA1 THR 79 HB 0.05 0.09 -0.05 -0.04 4.32 4.37 1tzaA1 THR 79 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 1tzaA1 ALA 80 H 0.05 0.20 0.10 -0.55 8.40 8.20 1tzaA1 ALA 80 HA 0.08 0.23 0.87 -0.75 4.34 4.77 1tzaA1 ALA 80 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.35 1tzaA1 TYR 81 H 0.19 0.65 0.22 -0.55 8.29 8.79 1tzaA1 TYR 81 HA 0.03 0.10 0.82 -0.75 4.56 4.76 1tzaA1 TYR 81 HB2 0.02 0.01 0.00 -0.04 3.06 3.05 1tzaA1 TYR 81 HB3 0.02 0.05 0.16 -0.04 2.98 3.17 1tzaA1 TYR 81 HD2 0.06 -0.04 -0.16 -0.04 7.15 6.97 1tzaA1 TYR 81 HE2 0.04 -0.05 -0.14 -0.04 6.85 6.66 1tzaA1 GLN 82 H -0.37 0.19 0.22 -0.55 8.47 7.96 1tzaA1 GLN 82 HA -0.05 0.41 1.16 -0.75 4.36 5.13 1tzaA1 GLN 82 HB2 -0.06 -0.03 -0.07 -0.04 2.15 1.94 1tzaA1 GLN 82 HB3 -0.13 -0.03 0.08 -0.04 2.02 1.89 1tzaA1 GLN 82 HG2 -0.09 -0.02 -0.33 -0.04 2.40 1.91 1tzaA1 GLN 82 HG3 -0.08 0.09 -0.08 -0.04 2.39 2.28 1tzaA1 GLN 82 HE21 -0.04 -0.02 -0.08 -0.04 6.97 6.78 1tzaA1 GLN 82 HE22 -0.06 -0.01 -0.14 -0.04 7.69 7.44 1tzaA1 TYR 83 H -0.10 0.61 0.36 -0.55 8.29 8.60 1tzaA1 TYR 83 HA -0.11 0.09 0.62 -0.75 4.56 4.42 1tzaA1 TYR 83 HB2 0.07 0.02 0.07 -0.04 3.06 3.17 1tzaA1 TYR 83 HB3 0.02 0.05 -0.33 -0.04 2.98 2.68 1tzaA1 TYR 83 HD2 0.21 0.08 -0.28 -0.04 7.15 7.12 1tzaA1 TYR 83 HE2 0.29 -0.01 -0.17 -0.04 6.85 6.92 1tzaA1 THR 84 H 0.16 0.24 0.21 -0.55 8.28 8.34 1tzaA1 THR 84 HA -0.19 0.33 1.26 -0.75 4.39 5.04 1tzaA1 THR 84 HB -0.02 -0.04 0.10 -0.04 4.32 4.31 1tzaA1 THR 84 HG23 -0.10 0.00 -0.11 -0.04 1.22 0.98 1tzaA1 SER 85 H -0.45 0.59 0.36 -0.55 8.46 8.41 1tzaA1 SER 85 HA -0.09 0.14 0.68 -0.75 4.49 4.47 1tzaA1 SER 85 HB2 0.28 -0.00 -0.09 -0.04 3.95 4.10 1tzaA1 SER 85 HB3 -0.45 0.04 0.04 -0.04 3.93 3.52 1tzaA1 GLY 86 H -0.26 0.27 0.25 -0.55 8.43 8.15 1tzaA1 GLY 86 HA2 -0.32 0.01 0.61 -0.51 4.01 3.79 1tzaA1 GLY 86 HA3 -0.13 0.11 0.49 -0.51 4.01 3.97 1tzaA1 THR 87 H 0.11 0.61 0.36 -0.55 8.28 8.80 1tzaA1 THR 87 HA 0.05 0.10 0.60 -0.75 4.39 4.39 1tzaA1 THR 87 HB 0.08 0.08 -0.26 -0.04 4.32 4.18 1tzaA1 THR 87 HG23 0.09 -0.01 -0.26 -0.04 1.22 0.99 1tzaA1 VAL 88 H 0.06 0.20 0.13 -0.55 8.24 8.09 1tzaA1 VAL 88 HA 0.15 0.34 1.04 -0.75 4.13 4.90 1tzaA1 VAL 88 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 1tzaA1 VAL 88 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.69 1tzaA1 VAL 88 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.78 1tzaA1 LEU 89 H 0.29 0.63 0.31 -0.55 8.37 9.07 1tzaA1 LEU 89 HA 0.10 0.20 0.94 -0.75 4.35 4.83 1tzaA1 LEU 89 HB2 0.35 0.11 0.07 -0.04 1.64 2.13 1tzaA1 LEU 89 HB3 0.12 -0.19 0.09 -0.04 1.64 1.62 1tzaA1 LEU 89 HG 0.10 -0.00 -0.24 -0.04 1.64 1.46 1tzaA1 LEU 89 HD13 -0.18 0.01 -0.26 -0.04 0.93 0.46 1tzaA1 LEU 89 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.63 1tzaA1 ASP 90 H 0.09 0.14 0.16 -0.55 8.40 8.25 1tzaA1 ASP 90 HA 0.14 0.39 0.68 -0.75 4.63 5.08 1tzaA1 ASP 90 HB2 0.08 0.01 0.19 -0.04 2.71 2.94 1tzaA1 ASP 90 HB3 0.06 0.04 0.10 -0.04 2.70 2.86 1tzaA1 THR 91 H 0.16 0.11 -0.17 -0.55 8.28 7.83 1tzaA1 THR 91 HA 0.10 0.25 0.76 -0.75 4.39 4.75 1tzaA1 THR 91 HB 0.02 0.05 0.18 -0.04 4.32 4.53 1tzaA1 THR 91 HG23 0.06 -0.00 -0.07 -0.04 1.22 1.16 1tzaA1 PRO 92 HA -0.58 0.09 0.42 -0.51 4.44 3.86 1tzaA1 PRO 92 HB2 -0.27 -0.01 0.11 -0.04 2.28 2.07 1tzaA1 PRO 92 HB3 -0.78 0.04 0.08 -0.04 2.02 1.31 1tzaA1 PRO 92 HG2 -0.11 0.05 0.02 -0.04 2.03 1.94 1tzaA1 PRO 92 HG3 -0.18 0.08 0.06 -0.04 2.03 1.95 1tzaA1 PRO 92 HD2 -0.09 0.09 0.23 -0.04 3.68 3.87 1tzaA1 PRO 92 HD3 -0.36 0.15 0.09 -0.04 3.65 3.49 1tzaA1 PHE 93 H 0.02 0.04 -0.45 -0.55 8.34 7.40 1tzaA1 PHE 93 HA -0.11 0.47 1.02 -0.75 4.62 5.24 1tzaA1 PHE 93 HB2 -0.09 0.01 -0.03 -0.04 3.15 2.99 1tzaA1 PHE 93 HB3 -0.08 -0.10 0.03 -0.04 3.06 2.87 1tzaA1 PHE 93 HD2 -0.07 -0.03 -0.04 -0.04 7.28 7.09 1tzaA1 PHE 93 HE2 -0.06 -0.02 -0.09 -0.04 7.38 7.18 1tzaA1 PHE 93 HZ -0.05 -0.01 -0.10 -0.04 7.32 7.12 1tzaA1 GLY 94 H -1.25 0.52 0.38 -0.55 8.43 7.53 1tzaA1 GLY 94 HA2 -0.57 0.05 0.41 -0.51 4.01 3.40 1tzaA1 GLY 94 HA3 -0.42 0.04 0.41 -0.51 4.01 3.52 1tzaA1 ILE 95 H -0.34 0.62 0.26 -0.55 8.25 8.25 1tzaA1 ILE 95 HA -0.42 0.32 0.89 -0.75 4.18 4.22 1tzaA1 ILE 95 HB -0.14 -0.02 0.05 -0.04 1.89 1.74 1tzaA1 ILE 95 HG12 -0.35 -0.11 -0.46 -0.04 1.49 0.53 1tzaA1 ILE 95 HG13 -0.04 0.00 -0.15 -0.04 1.21 0.99 1tzaA1 ILE 95 HG23 -0.10 0.04 -0.01 -0.04 0.93 0.82 1tzaA1 ILE 95 HD13 -0.13 0.05 -0.14 -0.04 0.88 0.63 1tzaA1 TYR 97 HA 0.06 0.10 0.16 -0.75 4.56 4.12 1tzaA1 TYR 97 HB2 -0.03 0.11 0.09 -0.04 3.06 3.19 1tzaA1 TYR 97 HB3 -0.11 -0.17 0.09 -0.04 2.98 2.75 1tzaA1 TYR 97 HD2 -0.08 -0.01 -0.19 -0.04 7.15 6.83 1tzaA1 TYR 97 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.64 1tzaA1 GLY 98 H 0.15 0.45 0.29 -0.55 8.43 8.77 1tzaA1 GLY 98 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 1tzaA1 GLY 98 HA3 -0.29 0.31 0.89 -0.51 4.01 4.42 1tzaA1 THR 99 H -0.35 0.54 0.38 -0.55 8.28 8.31 1tzaA1 THR 99 HA -0.29 0.24 0.87 -0.75 4.39 4.45 1tzaA1 THR 99 HB -0.07 -0.00 -0.03 -0.04 4.32 4.17 1tzaA1 THR 99 HG23 -0.02 -0.03 -0.27 -0.04 1.22 0.86 1tzaA1 TYR 100 H -0.10 0.49 0.32 -0.55 8.29 8.45 1tzaA1 TYR 100 HA -0.18 0.26 1.05 -0.75 4.56 4.93 1tzaA1 TYR 100 HB2 -0.12 -0.05 0.18 -0.04 3.06 3.02 1tzaA1 TYR 100 HB3 -0.13 0.04 0.05 -0.04 2.98 2.89 1tzaA1 TYR 100 HD2 -0.12 0.06 -0.01 -0.04 7.15 7.04 1tzaA1 TYR 100 HE2 0.03 -0.02 -0.16 -0.04 6.85 6.66 1tzaA1 GLY 101 H 0.00 0.57 0.12 -0.55 8.43 8.58 1tzaA1 GLY 101 HA2 -0.08 0.22 0.58 -0.51 4.01 4.22 1tzaA1 GLY 101 HA3 -0.04 -0.02 0.26 -0.51 4.01 3.70 1tzaA1 VAL 103 HA -0.12 0.04 0.32 -0.75 4.13 3.61 1tzaA1 VAL 103 HB -0.16 -0.07 -0.07 -0.04 2.12 1.77 1tzaA1 VAL 103 HG13 -0.06 0.02 0.05 -0.04 0.97 0.94 1tzaA1 VAL 103 HG23 -0.36 0.04 -0.27 -0.04 0.95 0.32 1tzaA1 SER 104 H 0.05 0.52 0.15 -0.55 8.46 8.64 1tzaA1 SER 104 HA 0.09 0.29 0.90 -0.75 4.49 5.02 1tzaA1 SER 104 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 1tzaA1 SER 104 HB3 0.13 0.07 0.08 -0.04 3.93 4.17 1tzaA1 GLU 105 H 0.01 0.47 0.20 -0.55 8.60 8.74 1tzaA1 GLU 105 HA -0.01 0.11 0.36 -0.75 4.29 3.99 1tzaA1 GLU 105 HB2 -0.00 0.02 0.17 -0.04 2.09 2.24 1tzaA1 GLU 105 HB3 -0.01 -0.07 0.13 -0.04 1.99 2.00 1tzaA1 GLU 105 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1tzaA1 GLU 105 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1tzaA1 SER 106 H -0.01 0.04 -0.25 -0.55 8.46 7.69 1tzaA1 SER 106 HA -0.02 0.13 0.41 -0.75 4.49 4.26 1tzaA1 SER 106 HB2 -0.02 0.04 0.12 -0.04 3.95 4.06 1tzaA1 SER 106 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.94 1tzaA1 GLY 107 H -0.04 0.71 -0.72 -0.55 8.43 7.83 1tzaA1 GLY 107 HA2 -0.09 0.09 0.24 -0.51 4.01 3.74 1tzaA1 GLY 107 HA3 -0.04 0.09 0.53 -0.51 4.01 4.09 1tzaA1 GLU 108 H -0.03 -0.04 -0.35 -0.55 8.60 7.63 1tzaA1 GLU 108 HA 0.01 0.12 0.52 -0.75 4.29 4.18 1tzaA1 GLU 108 HB2 -0.00 0.04 0.00 -0.04 2.09 2.08 1tzaA1 GLU 108 HB3 -0.00 -0.09 0.02 -0.04 1.99 1.88 1tzaA1 GLU 108 HG2 0.10 0.10 -0.28 -0.04 2.34 2.22 1tzaA1 GLU 108 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 1tzaA1 HIS 109 H 0.17 0.14 0.21 -0.55 8.41 8.39 1tzaA1 HIS 109 HA 0.10 0.19 0.86 -0.75 4.63 5.03 1tzaA1 HIS 109 HB2 0.04 -0.05 0.15 -0.04 3.26 3.36 1tzaA1 HIS 109 HB3 0.01 0.02 0.00 -0.04 3.20 3.19 1tzaA1 HIS 109 HD2 0.02 -0.04 0.08 -0.04 6.97 6.99 1tzaA1 HIS 109 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 1tzaA1 PHE 110 H -0.05 0.38 0.28 -0.55 8.34 8.40 1tzaA1 PHE 110 HA 0.04 0.11 0.61 -0.75 4.62 4.63 1tzaA1 PHE 110 HB2 0.02 -0.03 0.06 -0.04 3.15 3.15 1tzaA1 PHE 110 HB3 0.02 0.01 -0.21 -0.04 3.06 2.84 1tzaA1 PHE 110 HD2 0.00 0.03 -0.32 -0.04 7.28 6.96 1tzaA1 PHE 110 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.16 1tzaA1 PHE 110 HZ -0.01 0.00 -0.16 -0.04 7.32 7.12 1tzaA1 ASN 111 H 0.18 0.14 0.16 -0.55 8.53 8.46 1tzaA1 ASN 111 HA -0.13 0.40 1.22 -0.75 4.76 5.50 1tzaA1 ASN 111 HB2 0.04 -0.04 0.04 -0.04 2.88 2.88 1tzaA1 ASN 111 HB3 -0.01 0.03 -0.07 -0.04 2.79 2.69 1tzaA1 ASN 111 HD21 0.01 0.01 -0.11 -0.04 7.03 6.89 1tzaA1 ASN 111 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.68 1tzaA1 ALA 112 H -0.04 0.51 0.31 -0.55 8.40 8.64 1tzaA1 ALA 112 HA 0.10 0.20 0.83 -0.75 4.34 4.71 1tzaA1 ALA 112 HB3 0.11 -0.00 0.02 -0.04 1.41 1.50 1tzaA1 ILE 113 H 0.05 0.21 0.17 -0.55 8.25 8.13 1tzaA1 ILE 113 HA -0.04 0.12 0.66 -0.75 4.18 4.17 1tzaA1 ILE 113 HB 0.03 -0.01 0.12 -0.04 1.89 1.99 1tzaA1 ILE 113 HG12 0.01 0.00 -0.02 -0.04 1.49 1.44 1tzaA1 ILE 113 HG13 0.04 0.02 0.04 -0.04 1.21 1.27 1tzaA1 ILE 113 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 1tzaA1 ILE 113 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 1tzaA1 ILE 114 H -0.06 0.68 0.29 -0.55 8.25 8.61 1tzaA1 ILE 114 HA 0.05 0.12 0.84 -0.75 4.18 4.43 1tzaA1 ILE 114 HB -0.14 -0.09 0.02 -0.04 1.89 1.64 1tzaA1 ILE 114 HG12 -0.33 0.00 -0.23 -0.04 1.49 0.90 1tzaA1 ILE 114 HG13 -0.42 0.03 -0.39 -0.04 1.21 0.39 1tzaA1 ILE 114 HG23 0.36 0.04 -0.16 -0.04 0.93 1.12 1tzaA1 ILE 114 HD13 -1.82 -0.02 -0.34 -0.04 0.88 -1.35 1tzaA1 LYS 115 H 0.09 0.15 0.03 -0.55 8.42 8.14 1tzaA1 LYS 115 HA 0.04 0.03 0.40 -0.75 4.32 4.03 1tzaA1 LYS 115 HB2 0.10 0.00 0.04 -0.04 1.87 1.98 1tzaA1 LYS 115 HB3 0.05 0.06 0.09 -0.04 1.79 1.96 1tzaA1 LYS 115 HG2 0.06 0.01 0.09 -0.04 1.46 1.57 1tzaA1 LYS 115 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 1tzaA1 LYS 115 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1tzaA1 LYS 115 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1tzaA1 LYS 115 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 1tzaA1 LYS 115 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1tzaA1 PRO 116 HA 0.00 0.14 0.60 -0.51 4.44 4.68 1tzaA1 PRO 116 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 1tzaA1 PRO 116 HB3 -0.04 0.05 0.13 -0.04 2.02 2.12 1tzaA1 PRO 116 HG2 -0.02 -0.00 0.13 -0.04 2.03 2.10 1tzaA1 PRO 116 HG3 -0.11 0.02 0.09 -0.04 2.03 1.98 1tzaA1 PRO 116 HD2 -0.02 0.03 0.25 -0.04 3.68 3.90 1tzaA1 PRO 116 HD3 -0.11 0.14 0.20 -0.04 3.65 3.84 1tzaA1 PHE 117 H -0.49 0.28 0.32 -0.55 8.34 7.90 1tzaA1 PHE 117 HA -0.01 0.10 0.76 -0.75 4.62 4.71 1tzaA1 PHE 117 HB2 -0.03 -0.02 0.05 -0.04 3.15 3.11 1tzaA1 PHE 117 HB3 0.00 0.07 -0.11 -0.04 3.06 2.98 1tzaA1 PHE 117 HD2 -0.04 0.22 -0.23 -0.04 7.28 7.19 1tzaA1 PHE 117 HE2 -0.06 -0.03 -0.17 -0.04 7.38 7.08 1tzaA1 PHE 117 HZ -0.93 -0.04 -0.17 -0.04 7.32 6.13 1tzaA1 ARG 118 H 0.12 0.09 0.13 -0.55 8.46 8.26 1tzaA1 ARG 118 HA -0.24 0.27 0.84 -0.75 4.34 4.46 1tzaA1 ARG 118 HB2 0.09 0.00 -0.03 -0.04 1.90 1.92 1tzaA1 ARG 118 HB3 0.12 0.00 0.04 -0.04 1.80 1.93 1tzaA1 ARG 118 HG2 0.11 0.01 0.02 -0.04 1.67 1.77 1tzaA1 ARG 118 HG3 0.10 -0.06 0.14 -0.04 1.67 1.81 1tzaA1 ARG 118 HD2 0.07 -0.00 -0.04 -0.04 3.22 3.21 1tzaA1 ARG 118 HD3 0.06 -0.02 -0.30 -0.04 3.22 2.92 1tzaA1 LEU 119 H -0.47 0.58 0.29 -0.55 8.37 8.23 1tzaA1 LEU 119 HA -0.42 0.09 0.65 -0.75 4.35 3.91 1tzaA1 LEU 119 HB2 -0.71 -0.06 -0.02 -0.04 1.64 0.81 1tzaA1 LEU 119 HB3 -1.87 -0.01 -0.11 -0.04 1.64 -0.40 1tzaA1 LEU 119 HG -0.35 0.05 -0.44 -0.04 1.64 0.86 1tzaA1 LEU 119 HD13 -0.32 -0.01 -0.22 -0.04 0.93 0.35 1tzaA1 LEU 119 HD23 -0.14 0.03 -0.10 -0.04 0.89 0.64 1tzaA1 ALA 120 H 0.01 0.24 0.04 -0.55 8.40 8.14 1tzaA1 ALA 120 HA 0.13 0.45 0.84 -0.75 4.34 5.01 1tzaA1 ALA 120 HB3 0.20 -0.00 -0.05 -0.04 1.41 1.52 1tzaA1 THR 121 H 0.01 0.40 0.24 -0.55 8.28 8.38 1tzaA1 THR 121 HA -0.26 0.05 0.53 -0.75 4.39 3.96 1tzaA1 THR 121 HB -0.36 0.08 0.03 -0.04 4.32 4.03 1tzaA1 THR 121 HG23 -1.19 -0.00 0.03 -0.04 1.22 0.02 1tzaA1 PRO 122 HA 0.05 -0.03 0.41 -0.51 4.44 4.36 1tzaA1 PRO 122 HB2 0.06 0.04 0.01 -0.04 2.28 2.34 1tzaA1 PRO 122 HB3 0.08 0.03 0.16 -0.04 2.02 2.25 1tzaA1 PRO 122 HG2 0.08 0.03 0.06 -0.04 2.03 2.17 1tzaA1 PRO 122 HG3 0.14 0.07 0.10 -0.04 2.03 2.30 1tzaA1 PRO 122 HD2 0.07 0.05 0.24 -0.04 3.68 4.00 1tzaA1 PRO 122 HD3 0.20 0.12 0.28 -0.04 3.65 4.21 1tzaA1 GLY 123 H 0.02 0.10 0.16 -0.55 8.43 8.17 1tzaA1 GLY 123 HA2 0.01 0.06 0.28 -0.51 4.01 3.86 1tzaA1 GLY 123 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 1tzaA1 LEU 124 H -0.01 0.17 -0.19 -0.55 8.37 7.79 1tzaA1 LEU 124 HA -0.03 0.07 0.39 -0.75 4.35 4.03 1tzaA1 LEU 124 HB2 -0.03 0.25 0.07 -0.04 1.64 1.89 1tzaA1 LEU 124 HB3 -0.05 -0.07 0.03 -0.04 1.64 1.50 1tzaA1 LEU 124 HG -0.08 -0.02 -0.08 -0.04 1.64 1.42 1tzaA1 LEU 124 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.85 1tzaA1 LEU 124 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1tzaA1 LEU 125 H -0.05 0.05 -0.16 -0.55 8.37 7.67 1tzaA1 LEU 125 HA -0.09 0.14 0.80 -0.75 4.35 4.45 1tzaA1 LEU 125 HB2 -0.13 -0.07 -0.04 -0.04 1.64 1.36 1tzaA1 LEU 125 HB3 -0.12 0.01 -0.00 -0.04 1.64 1.49 1tzaA1 LEU 125 HG -0.25 0.07 -0.03 -0.04 1.64 1.40 1tzaA1 LEU 125 HD13 -0.14 0.00 0.01 -0.04 0.93 0.76 1tzaA1 LEU 125 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 1tzaA1 HIS 126 H -0.05 0.11 0.06 -0.55 8.41 7.98 1tzaA1 HIS 126 HA 0.00 0.04 0.36 -0.75 4.63 4.27 1tzaA1 HIS 126 HB2 0.04 -0.00 0.10 -0.04 3.26 3.36 1tzaA1 HIS 126 HB3 0.01 0.02 0.10 -0.04 3.20 3.28 1tzaA1 HIS 126 HD2 0.00 0.00 0.03 -0.04 6.97 6.97 1tzaA1 HIS 126 HE1 0.05 -0.04 -0.08 -0.04 7.75 7.63 1tzaA1 LEU 127 H 0.13 0.06 0.16 -0.55 8.37 8.17 1tzaA1 LEU 127 HA -0.05 0.05 0.49 -0.75 4.35 4.08 1tzaA1 LEU 127 HB2 0.01 -0.03 0.17 -0.04 1.64 1.75 1tzaA1 LEU 127 HB3 -0.10 -0.01 0.04 -0.04 1.64 1.52 1tzaA1 LEU 127 HG -0.24 0.16 0.03 -0.04 1.64 1.55 1tzaA1 LEU 127 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.89 1tzaA1 LEU 127 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1tzaA1 GLU 128 H -0.12 0.11 0.19 -0.55 8.60 8.23 1tzaA1 GLU 128 HA 0.09 0.14 0.74 -0.75 4.29 4.51 1tzaA1 GLU 128 HB2 -0.07 -0.03 0.10 -0.04 2.09 2.06 1tzaA1 GLU 128 HB3 0.05 0.01 -0.03 -0.04 1.99 1.97 1tzaA1 GLU 128 HG2 -0.06 0.07 -0.04 -0.04 2.34 2.27 1tzaA1 GLU 128 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1tzaA1 HIS 129 H 0.24 0.18 0.14 -0.55 8.41 8.42 1tzaA1 HIS 129 HA 0.11 0.20 1.15 -0.75 4.63 5.34 1tzaA1 HIS 129 HB2 0.08 -0.02 0.06 -0.04 3.26 3.35 1tzaA1 HIS 129 HB3 0.09 0.05 -0.04 -0.04 3.20 3.25 1tzaA1 HIS 129 HD2 0.04 0.00 -0.06 -0.04 6.97 6.91 1tzaA1 HIS 129 HE1 0.04 0.04 -0.06 -0.04 7.75 7.73 1tzaA1 HIS 130 H 0.25 0.23 0.20 -0.55 8.41 8.54 1tzaA1 HIS 130 HA 0.19 0.17 0.85 -0.75 4.63 5.09 1tzaA1 HIS 130 HB2 0.05 -0.00 0.04 -0.04 3.26 3.31 1tzaA1 HIS 130 HB3 0.03 0.00 -0.04 -0.04 3.20 3.15 1tzaA1 HIS 130 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1tzaA1 HIS 130 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.65 1tzaA1 HIS 131 H 0.03 0.28 0.16 -0.55 8.41 8.33 1tzaA1 HIS 131 HA 0.12 0.10 0.60 -0.75 4.63 4.70 1tzaA1 HIS 131 HB2 0.12 0.04 0.01 -0.04 3.26 3.39 1tzaA1 HIS 131 HB3 0.11 0.09 -0.22 -0.04 3.20 3.14 1tzaA1 HIS 131 HD2 0.11 0.09 -0.20 -0.04 6.97 6.92 1tzaA1 HIS 131 HE1 0.10 0.02 -0.03 -0.04 7.75 7.79 1tzaA1 HIS 132 H 0.22 0.14 0.11 -0.55 8.41 8.34 1tzaA1 HIS 132 HA -0.08 0.00 0.50 -0.75 4.63 4.30 1tzaA1 HIS 132 HB2 0.02 -0.01 0.14 -0.04 3.26 3.37 1tzaA1 HIS 132 HB3 0.06 -0.01 0.18 -0.04 3.20 3.39 1tzaA1 HIS 132 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.91 1tzaA1 HIS 132 HE1 0.06 -0.05 -0.00 -0.04 7.75 7.72 1tzaA1 HIS 133 H -0.33 0.07 0.25 -0.55 8.41 7.85 1tzaA1 HIS 133 HA -0.19 0.11 0.43 -0.75 4.63 4.22 1tzaA1 HIS 133 HB2 -0.19 -0.01 0.10 -0.04 3.26 3.12 1tzaA1 HIS 133 HB3 -0.11 -0.06 0.11 -0.04 3.20 3.10 1tzaA1 HIS 133 HD2 -1.06 0.04 -0.16 -0.04 6.97 5.75 1tzaA1 HIS 133 HE1 -0.13 -0.00 0.03 -0.04 7.75 7.61 1tzaA1 HIS 134 H 0.01 0.14 0.06 -0.55 8.41 8.07 1tzaA1 HIS 134 HA -0.03 0.03 0.20 -0.75 4.63 4.08 1tzaA1 HIS 134 HB2 -0.06 -0.06 -0.22 -0.04 3.26 2.88 1tzaA1 HIS 134 HB3 -0.11 0.27 0.15 -0.04 3.20 3.47 1tzaA1 HIS 134 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 1tzaA1 HIS 134 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73