============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 7 1.040 -8.098 -3.716 9.908 -99.200 -91.000 TRP6 7 1.020 -7.113 -3.321 7.753 -99.200 -91.000 TYR 33 0.840 6.033 9.644 -0.287 -99.200 -91.000 HIS 39 0.900 -1.111 10.535 4.361 -99.200 -91.000 PHE 49 1.000 -7.716 3.158 -10.679 -99.200 -91.000 PHE 51 1.000 -9.859 -7.728 -8.563 -99.200 -91.000 PHE 54 1.000 -1.156 -3.628 -3.108 -99.200 -91.000 HIS 57 0.900 1.318 8.252 -3.784 -99.200 -91.000 PHE 76 1.000 -3.844 -1.409 2.350 -99.200 -91.000 PHE 83 1.000 -10.449 -11.279 -4.757 -99.200 -91.000 HIS 85 0.900 -7.108 -6.541 -3.454 -99.200 -91.000 PHE 87 1.000 1.326 -1.600 0.692 -99.200 -91.000 TYR 96 0.840 6.818 -10.717 -4.427 -99.200 -91.000 PHE 111 1.000 -5.944 -11.555 4.253 -99.200 -91.000 PHE 120 1.000 -14.124 4.554 -1.548 -99.200 -91.000 TYR 122 0.840 -9.329 6.025 7.505 -99.200 -91.000 PHE 125 1.000 0.921 -0.329 6.375 -99.200 -91.000 TRP 127 1.040 8.379 0.217 8.885 -99.200 -91.000 TRP6 127 1.020 8.939 -0.162 6.580 -99.200 -91.000 HIS 128 0.900 8.494 6.126 13.196 -99.200 -91.000 TYR 134 0.840 12.740 -2.585 4.734 -99.200 -91.000 TYR 135 0.840 11.899 -6.253 -3.108 -99.200 -91.000 TYR 136 0.840 4.283 -1.737 -2.887 -99.200 -91.000 HIS 143 0.900 -5.391 -10.816 -5.452 -99.200 -91.000 PHE 149 1.000 6.681 -6.431 -7.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1curA12 GLY 1 H 0.10 0.00 0.11 -0.55 8.43 8.09 1curA12 GLY 1 HA2 -0.07 -0.13 0.20 -0.51 4.01 3.50 1curA12 GLY 1 HA3 -0.07 0.01 0.18 -0.51 4.01 3.61 1curA12 THR 2 H -0.08 0.16 0.12 -0.55 8.28 7.93 1curA12 THR 2 HA -0.11 0.06 0.57 -0.75 4.39 4.16 1curA12 THR 2 HB -0.08 0.04 0.12 -0.04 4.32 4.36 1curA12 THR 2 HG23 -0.03 0.00 0.07 -0.04 1.22 1.22 1curA12 LEU 3 H -0.20 0.23 0.25 -0.55 8.37 8.11 1curA12 LEU 3 HA -0.35 0.13 0.21 -0.75 4.35 3.59 1curA12 LEU 3 HB2 -0.11 -0.02 -0.08 -0.04 1.64 1.39 1curA12 LEU 3 HB3 -0.15 0.01 -0.37 -0.04 1.64 1.08 1curA12 LEU 3 HG -0.25 0.09 -0.21 -0.04 1.64 1.23 1curA12 LEU 3 HD13 -0.11 0.00 -0.00 -0.04 0.93 0.77 1curA12 LEU 3 HD23 -0.15 -0.05 -0.13 -0.04 0.89 0.52 1curA12 ASP 4 H -0.33 0.61 0.28 -0.55 8.40 8.41 1curA12 ASP 4 HA -0.21 0.12 0.39 -0.75 4.63 4.19 1curA12 ASP 4 HB2 0.12 -0.06 -0.10 -0.04 2.71 2.62 1curA12 ASP 4 HB3 0.02 0.08 -0.07 -0.04 2.70 2.69 1curA12 THR 5 H -0.19 0.63 -0.43 -0.55 8.28 7.74 1curA12 THR 5 HA -0.07 -0.01 0.35 -0.75 4.39 3.90 1curA12 THR 5 HB -0.07 -0.08 0.04 -0.04 4.32 4.17 1curA12 THR 5 HG23 -0.06 0.03 0.04 -0.04 1.22 1.18 1curA12 THR 6 H -0.39 0.18 -0.26 -0.55 8.28 7.25 1curA12 THR 6 HA -0.14 0.09 0.76 -0.75 4.39 4.35 1curA12 THR 6 HB -0.28 -0.01 0.02 -0.04 4.32 4.01 1curA12 THR 6 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.96 1curA12 TRP 7 H 0.00 0.26 0.13 -0.55 7.97 7.81 1curA12 TRP 7 HA -0.08 0.09 0.49 -0.75 4.62 4.37 1curA12 TRP 7 HB2 -0.03 0.00 0.03 -0.04 3.23 3.19 1curA12 TRP 7 HB3 -0.04 -0.04 0.01 -0.04 3.23 3.11 1curA12 TRP 7 HD1 -0.01 -0.00 -0.04 -0.04 7.22 7.13 1curA12 TRP 7 HE1 0.00 -0.08 0.04 -0.04 10.20 10.12 1curA12 TRP 7 HE3 -0.01 0.03 0.01 -0.04 7.59 7.58 1curA12 TRP 7 HZ2 0.02 -0.01 -0.67 -0.04 7.44 6.73 1curA12 TRP 7 HZ3 0.11 -0.10 -0.14 -0.04 7.13 6.95 1curA12 TRP 7 HH2 0.26 -0.05 -0.17 -0.04 7.19 7.19 1curA12 LYS 8 H 0.01 0.64 0.34 -0.55 8.42 8.85 1curA12 LYS 8 HA -0.05 0.11 0.51 -0.75 4.32 4.14 1curA12 LYS 8 HB2 -1.15 -0.03 -0.07 -0.04 1.87 0.58 1curA12 LYS 8 HB3 -0.24 -0.01 0.13 -0.04 1.79 1.63 1curA12 LYS 8 HG2 -0.04 0.12 0.13 -0.04 1.46 1.62 1curA12 LYS 8 HG3 -0.13 -0.10 -0.46 -0.04 1.46 0.72 1curA12 LYS 8 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 1curA12 LYS 8 HD3 0.07 0.00 -0.00 -0.04 1.68 1.71 1curA12 LYS 8 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.98 1curA12 LYS 8 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1curA12 GLU 9 H 0.02 0.27 0.22 -0.55 8.60 8.57 1curA12 GLU 9 HA 0.23 0.16 0.80 -0.75 4.29 4.74 1curA12 GLU 9 HB2 0.08 -0.01 -0.01 -0.04 2.09 2.11 1curA12 GLU 9 HB3 0.10 -0.05 -0.19 -0.04 1.99 1.81 1curA12 GLU 9 HG2 0.00 0.12 -0.36 -0.04 2.34 2.06 1curA12 GLU 9 HG3 0.01 -0.04 -0.22 -0.04 2.34 2.05 1curA12 ALA 10 H 0.37 0.74 0.27 -0.55 8.40 9.23 1curA12 ALA 10 HA 0.19 0.15 0.72 -0.75 4.34 4.64 1curA12 ALA 10 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 1curA12 THR 11 H 0.10 0.15 0.22 -0.55 8.28 8.20 1curA12 THR 11 HA 0.37 0.27 0.91 -0.75 4.39 5.19 1curA12 THR 11 HB 0.14 0.12 0.21 -0.04 4.32 4.75 1curA12 THR 11 HG23 0.10 0.01 -0.20 -0.04 1.22 1.09 1curA12 LEU 12 H 0.27 0.52 0.24 -0.55 8.37 8.86 1curA12 LEU 12 HA -0.87 0.06 0.29 -0.75 4.35 3.08 1curA12 LEU 12 HB2 0.18 0.10 0.18 -0.04 1.64 2.06 1curA12 LEU 12 HB3 0.02 0.00 0.17 -0.04 1.64 1.79 1curA12 LEU 12 HG -0.26 -0.04 0.02 -0.04 1.64 1.32 1curA12 LEU 12 HD13 0.08 0.02 0.02 -0.04 0.93 1.01 1curA12 LEU 12 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 1curA12 PRO 13 HA -0.07 0.08 0.38 -0.51 4.44 4.33 1curA12 PRO 13 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.26 1curA12 PRO 13 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1curA12 PRO 13 HG2 -0.00 0.01 -0.00 -0.04 2.03 1.99 1curA12 PRO 13 HG3 0.00 0.08 0.04 -0.04 2.03 2.10 1curA12 PRO 13 HD2 0.02 0.04 -0.07 -0.04 3.68 3.62 1curA12 PRO 13 HD3 -0.01 0.15 0.11 -0.04 3.65 3.87 1curA12 GLN 14 H -0.06 0.45 -0.25 -0.55 8.47 8.07 1curA12 GLN 14 HA -0.07 0.05 0.52 -0.75 4.36 4.11 1curA12 GLN 14 HB2 -0.04 0.07 0.14 -0.04 2.15 2.27 1curA12 GLN 14 HB3 -0.12 0.02 0.06 -0.04 2.02 1.94 1curA12 GLN 14 HG2 -0.05 0.03 0.06 -0.04 2.40 2.41 1curA12 GLN 14 HG3 -0.05 0.03 0.03 -0.04 2.39 2.36 1curA12 GLN 14 HE21 -0.02 0.05 -0.08 -0.04 6.97 6.88 1curA12 GLN 14 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1curA12 VAL 15 H -0.21 0.44 -0.24 -0.55 8.24 7.69 1curA12 VAL 15 HA -0.11 0.05 0.46 -0.75 4.13 3.78 1curA12 VAL 15 HB -0.35 0.10 0.12 -0.04 2.12 1.94 1curA12 VAL 15 HG13 -0.11 0.00 -0.09 -0.04 0.97 0.73 1curA12 VAL 15 HG23 -0.84 0.00 -0.09 -0.04 0.95 -0.02 1curA12 LYS 16 H -0.13 0.30 -0.13 -0.55 8.42 7.91 1curA12 LYS 16 HA -0.04 0.05 0.33 -0.75 4.32 3.90 1curA12 LYS 16 HB2 -0.05 0.10 0.16 -0.04 1.87 2.04 1curA12 LYS 16 HB3 -0.03 0.00 0.02 -0.04 1.79 1.74 1curA12 LYS 16 HG2 -0.05 0.02 -0.00 -0.04 1.46 1.39 1curA12 LYS 16 HG3 -0.10 0.05 0.02 -0.04 1.46 1.39 1curA12 LYS 16 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 1curA12 LYS 16 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.55 1curA12 LYS 16 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1curA12 LYS 16 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.94 1curA12 ALA 17 H -0.06 0.53 -0.13 -0.55 8.40 8.20 1curA12 ALA 17 HA -0.04 0.01 0.40 -0.75 4.34 3.95 1curA12 ALA 17 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 1curA12 MET 18 H -0.05 0.68 -0.09 -0.55 8.47 8.46 1curA12 MET 18 HA 0.03 -0.02 0.31 -0.75 4.52 4.08 1curA12 MET 18 HB2 -0.04 0.09 0.15 -0.04 2.15 2.31 1curA12 MET 18 HB3 0.01 -0.02 -0.06 -0.04 2.03 1.91 1curA12 MET 18 HG2 0.04 -0.04 -0.01 -0.04 2.63 2.58 1curA12 MET 18 HG3 -0.08 0.03 0.05 -0.04 2.56 2.52 1curA12 MET 18 HE3 -0.10 -0.02 -0.21 -0.04 2.10 1.73 1curA12 LEU 19 H -0.02 0.67 -0.17 -0.55 8.37 8.30 1curA12 LEU 19 HA -0.00 -0.04 0.22 -0.75 4.35 3.77 1curA12 LEU 19 HB2 -0.00 0.14 0.08 -0.04 1.64 1.81 1curA12 LEU 19 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 1curA12 LEU 19 HG -0.01 0.07 -0.02 -0.04 1.64 1.64 1curA12 LEU 19 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 1curA12 LEU 19 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1curA12 GLU 20 H -0.01 0.44 -0.45 -0.55 8.60 8.03 1curA12 GLU 20 HA -0.01 0.03 0.54 -0.75 4.29 4.10 1curA12 GLU 20 HB2 -0.02 0.14 0.12 -0.04 2.09 2.29 1curA12 GLU 20 HB3 -0.02 -0.10 0.08 -0.04 1.99 1.91 1curA12 GLU 20 HG2 -0.01 0.27 0.08 -0.04 2.34 2.64 1curA12 GLU 20 HG3 -0.02 -0.10 0.02 -0.04 2.34 2.21 1curA12 LYS 21 H -0.00 0.54 -0.20 -0.55 8.42 8.21 1curA12 LYS 21 HA -0.03 0.01 0.46 -0.75 4.32 4.01 1curA12 LYS 21 HB2 0.06 0.09 0.24 -0.04 1.87 2.21 1curA12 LYS 21 HB3 -0.13 -0.09 0.17 -0.04 1.79 1.70 1curA12 LYS 21 HG2 -0.05 -0.03 -0.06 -0.04 1.46 1.27 1curA12 LYS 21 HG3 -0.04 0.18 0.00 -0.04 1.46 1.56 1curA12 LYS 21 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.48 1curA12 LYS 21 HD3 -0.17 -0.03 -0.01 -0.04 1.68 1.43 1curA12 LYS 21 HE2 -0.17 0.01 0.01 -0.04 2.99 2.81 1curA12 LYS 21 HE3 -0.09 -0.00 -0.02 -0.04 2.99 2.84 1curA12 ASP 22 H -0.04 0.66 -0.19 -0.55 8.40 8.28 1curA12 ASP 22 HA -0.01 0.26 0.90 -0.75 4.63 5.03 1curA12 ASP 22 HB2 -0.18 0.10 0.15 -0.04 2.71 2.75 1curA12 ASP 22 HB3 -0.46 -0.09 0.09 -0.04 2.70 2.20 1curA12 THR 23 H 0.11 0.23 0.09 -0.55 8.28 8.16 1curA12 THR 23 HA -0.11 0.08 0.48 -0.75 4.39 4.08 1curA12 THR 23 HB 0.01 0.00 0.27 -0.04 4.32 4.56 1curA12 THR 23 HG23 -0.01 -0.02 0.07 -0.04 1.22 1.22 1curA12 GLY 24 H -0.33 0.69 -0.39 -0.55 8.43 7.86 1curA12 GLY 24 HA2 -1.01 0.10 0.55 -0.51 4.01 3.14 1curA12 GLY 24 HA3 -0.64 -0.03 0.16 -0.51 4.01 2.98 1curA12 LYS 25 H -0.23 0.72 0.27 -0.55 8.42 8.63 1curA12 LYS 25 HA -0.08 0.09 0.67 -0.75 4.32 4.25 1curA12 LYS 25 HB2 -0.07 0.08 0.10 -0.04 1.87 1.95 1curA12 LYS 25 HB3 -0.05 -0.08 0.21 -0.04 1.79 1.84 1curA12 LYS 25 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 1curA12 LYS 25 HG3 -0.11 0.08 0.04 -0.04 1.46 1.43 1curA12 LYS 25 HD2 -0.04 0.04 -0.02 -0.04 1.69 1.63 1curA12 LYS 25 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 1curA12 LYS 25 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1curA12 LYS 25 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1curA12 VAL 26 H -0.03 0.15 0.24 -0.55 8.24 8.04 1curA12 VAL 26 HA -0.02 0.26 0.99 -0.75 4.13 4.60 1curA12 VAL 26 HB -0.02 -0.07 0.14 -0.04 2.12 2.14 1curA12 VAL 26 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.98 1curA12 VAL 26 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 1curA12 SER 27 H -0.01 0.81 0.13 -0.55 8.46 8.85 1curA12 SER 27 HA -0.00 0.03 0.48 -0.75 4.49 4.25 1curA12 SER 27 HB2 0.00 0.01 -0.11 -0.04 3.95 3.81 1curA12 SER 27 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 1curA12 GLY 28 H -0.00 0.11 0.04 -0.55 8.43 8.04 1curA12 GLY 28 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 1curA12 GLY 28 HA3 0.00 0.08 0.58 -0.51 4.01 4.16 1curA12 ASP 29 H 0.01 0.13 0.11 -0.55 8.40 8.10 1curA12 ASP 29 HA -0.00 0.12 0.57 -0.75 4.63 4.56 1curA12 ASP 29 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 1curA12 ASP 29 HB3 0.01 0.00 0.24 -0.04 2.70 2.91 1curA12 THR 30 H -0.00 0.66 -0.41 -0.55 8.28 7.98 1curA12 THR 30 HA 0.00 0.06 0.56 -0.75 4.39 4.25 1curA12 THR 30 HB 0.01 0.19 -0.18 -0.04 4.32 4.29 1curA12 THR 30 HG23 0.02 -0.02 -0.30 -0.04 1.22 0.88 1curA12 VAL 31 H 0.02 0.72 0.35 -0.55 8.24 8.79 1curA12 VAL 31 HA -0.00 0.23 0.96 -0.75 4.13 4.56 1curA12 VAL 31 HB 0.04 -0.01 0.06 -0.04 2.12 2.18 1curA12 VAL 31 HG13 0.15 0.02 -0.14 -0.04 0.97 0.97 1curA12 VAL 31 HG23 -0.08 -0.00 -0.08 -0.04 0.95 0.75 1curA12 THR 32 H -0.04 0.75 0.04 -0.55 8.28 8.48 1curA12 THR 32 HA 0.06 0.12 0.97 -0.75 4.39 4.79 1curA12 THR 32 HB -0.02 -0.05 -0.17 -0.04 4.32 4.03 1curA12 THR 32 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 1curA12 TYR 33 H 0.20 0.68 0.30 -0.55 8.29 8.92 1curA12 TYR 33 HA -0.01 0.28 0.85 -0.75 4.56 4.93 1curA12 TYR 33 HB2 -0.03 0.04 0.16 -0.04 3.06 3.19 1curA12 TYR 33 HB3 -0.04 0.02 0.06 -0.04 2.98 2.98 1curA12 TYR 33 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 1curA12 TYR 33 HE2 0.05 -0.04 -0.14 -0.04 6.85 6.67 1curA12 SER 34 H 0.08 0.42 0.28 -0.55 8.46 8.71 1curA12 SER 34 HA 0.02 0.06 0.53 -0.75 4.49 4.35 1curA12 SER 34 HB2 -0.02 0.01 -0.02 -0.04 3.95 3.87 1curA12 SER 34 HB3 -0.01 -0.09 0.09 -0.04 3.93 3.88 1curA12 GLY 35 H 0.01 0.09 0.11 -0.55 8.43 8.09 1curA12 GLY 35 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 1curA12 GLY 35 HA3 0.01 0.08 0.52 -0.51 4.01 4.11 1curA12 LYS 36 H -0.00 0.09 0.17 -0.55 8.42 8.12 1curA12 LYS 36 HA -0.02 0.17 0.69 -0.75 4.32 4.41 1curA12 LYS 36 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 1curA12 LYS 36 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1curA12 LYS 36 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.33 1curA12 LYS 36 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 1curA12 LYS 36 HD2 0.00 0.12 -0.03 -0.04 1.69 1.74 1curA12 LYS 36 HD3 -0.01 0.04 -0.16 -0.04 1.68 1.50 1curA12 LYS 36 HE2 -0.01 -0.06 -0.09 -0.04 2.99 2.79 1curA12 LYS 36 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1curA12 THR 37 H 0.00 0.01 0.01 -0.55 8.28 7.76 1curA12 THR 37 HA -0.01 0.14 0.45 -0.75 4.39 4.21 1curA12 THR 37 HB 0.00 0.03 0.24 -0.04 4.32 4.55 1curA12 THR 37 HG23 -0.03 0.01 0.04 -0.04 1.22 1.19 1curA12 VAL 38 H -0.05 0.65 0.08 -0.55 8.24 8.37 1curA12 VAL 38 HA 0.08 0.11 0.47 -0.75 4.13 4.03 1curA12 VAL 38 HB -0.18 0.05 -0.21 -0.04 2.12 1.74 1curA12 VAL 38 HG13 -0.56 -0.03 -0.14 -0.04 0.97 0.20 1curA12 VAL 38 HG23 0.02 -0.01 -0.30 -0.04 0.95 0.62 1curA12 HIS 39 H 0.14 0.37 0.10 -0.55 8.41 8.48 1curA12 HIS 39 HA -0.16 0.13 0.74 -0.75 4.63 4.59 1curA12 HIS 39 HB2 -0.05 -0.07 0.06 -0.04 3.26 3.17 1curA12 HIS 39 HB3 -0.03 0.08 0.25 -0.04 3.20 3.46 1curA12 HIS 39 HD2 -0.09 -0.04 -0.00 -0.04 6.97 6.80 1curA12 HIS 39 HE1 -0.07 -0.06 -0.02 -0.04 7.75 7.55 1curA12 VAL 40 H -0.42 0.69 0.14 -0.55 8.24 8.10 1curA12 VAL 40 HA -0.23 0.11 0.65 -0.75 4.13 3.91 1curA12 VAL 40 HB -0.46 -0.04 -0.05 -0.04 2.12 1.53 1curA12 VAL 40 HG13 -0.22 -0.01 -0.25 -0.04 0.97 0.45 1curA12 VAL 40 HG23 -0.80 0.01 -0.35 -0.04 0.95 -0.23 1curA12 VAL 41 H -0.31 0.24 0.01 -0.55 8.24 7.63 1curA12 VAL 41 HA -0.21 0.24 0.57 -0.75 4.13 3.97 1curA12 VAL 41 HB -0.13 -0.02 0.01 -0.04 2.12 1.94 1curA12 VAL 41 HG13 -0.02 -0.02 -0.28 -0.04 0.97 0.60 1curA12 VAL 41 HG23 -0.22 0.08 -0.22 -0.04 0.95 0.54 1curA12 ALA 42 H -0.03 0.76 0.21 -0.55 8.40 8.79 1curA12 ALA 42 HA 0.04 0.14 0.81 -0.75 4.34 4.58 1curA12 ALA 42 HB3 -0.15 -0.01 -0.23 -0.04 1.41 0.99 1curA12 ALA 43 H 0.07 0.79 0.30 -0.55 8.40 9.01 1curA12 ALA 43 HA 0.10 0.14 0.80 -0.75 4.34 4.63 1curA12 ALA 43 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1curA12 ALA 44 H 0.08 0.52 0.15 -0.55 8.40 8.61 1curA12 ALA 44 HA 0.08 0.14 0.85 -0.75 4.34 4.65 1curA12 ALA 44 HB3 0.12 -0.01 -0.00 -0.04 1.41 1.48 1curA12 VAL 45 H -0.14 0.24 -0.01 -0.55 8.24 7.78 1curA12 VAL 45 HA -0.11 0.11 0.20 -0.75 4.13 3.58 1curA12 VAL 45 HB -0.29 -0.03 -0.03 -0.04 2.12 1.73 1curA12 VAL 45 HG13 -0.92 0.01 -0.29 -0.04 0.97 -0.28 1curA12 VAL 45 HG23 -0.59 -0.00 -0.24 -0.04 0.95 0.07 1curA12 LEU 46 H 0.14 0.00 -0.05 -0.55 8.37 7.91 1curA12 LEU 46 HA 0.14 0.41 0.60 -0.75 4.35 4.74 1curA12 LEU 46 HB2 0.42 -0.06 -0.02 -0.04 1.64 1.94 1curA12 LEU 46 HB3 0.31 0.05 0.05 -0.04 1.64 2.02 1curA12 LEU 46 HG 0.14 -0.11 -0.04 -0.04 1.64 1.60 1curA12 LEU 46 HD13 0.22 -0.01 -0.02 -0.04 0.93 1.08 1curA12 LEU 46 HD23 0.23 0.06 -0.09 -0.04 0.89 1.05 1curA12 PRO 47 HA 0.06 0.02 0.36 -0.51 4.44 4.38 1curA12 PRO 47 HB2 0.07 -0.00 0.18 -0.04 2.28 2.49 1curA12 PRO 47 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 1curA12 PRO 47 HG2 0.04 0.04 0.11 -0.04 2.03 2.18 1curA12 PRO 47 HG3 0.05 -0.02 0.16 -0.04 2.03 2.18 1curA12 PRO 47 HD2 0.15 0.06 0.24 -0.04 3.68 4.09 1curA12 PRO 47 HD3 0.07 0.31 0.37 -0.04 3.65 4.36 1curA12 GLY 48 H 0.03 0.21 0.10 -0.55 8.43 8.22 1curA12 GLY 48 HA2 -0.06 -0.05 0.35 -0.51 4.01 3.73 1curA12 GLY 48 HA3 -0.18 0.12 0.65 -0.51 4.01 4.09 1curA12 PHE 49 H 0.08 0.63 0.02 -0.55 8.34 8.52 1curA12 PHE 49 HA 0.00 0.09 0.53 -0.75 4.62 4.49 1curA12 PHE 49 HB2 -0.04 -0.06 0.07 -0.04 3.15 3.08 1curA12 PHE 49 HB3 -0.03 0.12 0.01 -0.04 3.06 3.11 1curA12 PHE 49 HD2 0.02 0.03 -0.01 -0.04 7.28 7.27 1curA12 PHE 49 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.29 1curA12 PHE 49 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 1curA12 PRO 50 HA 0.11 0.04 0.42 -0.51 4.44 4.50 1curA12 PRO 50 HB2 0.09 0.15 0.01 -0.04 2.28 2.49 1curA12 PRO 50 HB3 0.08 0.00 0.09 -0.04 2.02 2.15 1curA12 PRO 50 HG2 0.09 0.01 -0.01 -0.04 2.03 2.08 1curA12 PRO 50 HG3 0.08 0.02 0.05 -0.04 2.03 2.14 1curA12 PRO 50 HD2 0.25 0.06 0.19 -0.04 3.68 4.14 1curA12 PRO 50 HD3 0.10 0.19 0.22 -0.04 3.65 4.12 1curA12 PHE 51 H 0.29 0.08 0.13 -0.55 8.34 8.29 1curA12 PHE 51 HA -0.10 0.14 0.48 -0.75 4.62 4.39 1curA12 PHE 51 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 1curA12 PHE 51 HB3 -0.22 0.02 -0.02 -0.04 3.06 2.79 1curA12 PHE 51 HD2 -0.20 -0.02 0.02 -0.04 7.28 7.04 1curA12 PHE 51 HE2 -0.19 -0.03 -0.02 -0.04 7.38 7.10 1curA12 PHE 51 HZ 0.30 -0.06 -0.04 -0.04 7.32 7.48 1curA12 PRO 52 HA -0.09 0.04 0.32 -0.51 4.44 4.19 1curA12 PRO 52 HB2 -0.26 0.00 0.08 -0.04 2.28 2.06 1curA12 PRO 52 HB3 -0.31 0.00 0.07 -0.04 2.02 1.74 1curA12 PRO 52 HG2 -0.04 0.03 -0.11 -0.04 2.03 1.86 1curA12 PRO 52 HG3 -0.04 0.03 -0.08 -0.04 2.03 1.90 1curA12 PRO 52 HD2 0.01 0.13 0.27 -0.04 3.68 4.05 1curA12 PRO 52 HD3 -0.01 0.10 0.01 -0.04 3.65 3.71 1curA12 SER 53 H -0.04 0.19 -0.28 -0.55 8.46 7.79 1curA12 SER 53 HA -0.01 -0.02 0.12 -0.75 4.49 3.82 1curA12 SER 53 HB2 -0.00 -0.02 -0.20 -0.04 3.95 3.68 1curA12 SER 53 HB3 0.02 0.04 -0.05 -0.04 3.93 3.89 1curA12 PHE 54 H 0.16 0.11 0.10 -0.55 8.34 8.16 1curA12 PHE 54 HA -0.04 0.07 0.65 -0.75 4.62 4.55 1curA12 PHE 54 HB2 0.14 -0.03 0.14 -0.04 3.15 3.36 1curA12 PHE 54 HB3 0.16 0.03 -0.14 -0.04 3.06 3.07 1curA12 PHE 54 HD2 0.20 0.04 -0.23 -0.04 7.28 7.25 1curA12 PHE 54 HE2 0.31 -0.00 -0.25 -0.04 7.38 7.39 1curA12 PHE 54 HZ 0.13 0.18 -0.10 -0.04 7.32 7.49 1curA12 GLU 55 H 0.03 0.48 0.28 -0.55 8.60 8.84 1curA12 GLU 55 HA -0.12 0.08 0.84 -0.75 4.29 4.34 1curA12 GLU 55 HB2 -0.41 -0.08 0.12 -0.04 2.09 1.68 1curA12 GLU 55 HB3 -0.51 0.09 0.01 -0.04 1.99 1.54 1curA12 GLU 55 HG2 -1.95 0.00 -0.02 -0.04 2.34 0.33 1curA12 GLU 55 HG3 -0.43 0.10 -0.15 -0.04 2.34 1.82 1curA12 VAL 56 H -0.07 0.53 0.26 -0.55 8.24 8.41 1curA12 VAL 56 HA 0.00 0.17 0.85 -0.75 4.13 4.40 1curA12 VAL 56 HB -0.11 -0.04 0.01 -0.04 2.12 1.94 1curA12 VAL 56 HG13 -0.18 0.02 -0.14 -0.04 0.97 0.62 1curA12 VAL 56 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.65 1curA12 HIS 57 H 0.07 0.20 -0.03 -0.55 8.41 8.10 1curA12 HIS 57 HA -0.01 -0.01 0.33 -0.75 4.63 4.18 1curA12 HIS 57 HB2 0.00 0.12 0.07 -0.04 3.26 3.42 1curA12 HIS 57 HB3 -0.01 0.01 0.07 -0.04 3.20 3.22 1curA12 HIS 57 HD2 -0.00 0.10 0.10 -0.04 6.97 7.12 1curA12 HIS 57 HE1 0.12 -0.06 -0.11 -0.04 7.75 7.65 1curA12 ASP 58 H -0.41 0.26 0.44 -0.55 8.40 8.14 1curA12 ASP 58 HA 0.03 0.05 0.52 -0.75 4.63 4.48 1curA12 ASP 58 HB2 0.10 0.04 0.13 -0.04 2.71 2.94 1curA12 ASP 58 HB3 -0.10 0.00 0.09 -0.04 2.70 2.66 1curA12 LYS 59 H -0.20 0.59 -0.09 -0.55 8.42 8.17 1curA12 LYS 59 HA -0.03 0.16 0.65 -0.75 4.32 4.34 1curA12 LYS 59 HB2 -0.08 0.01 -0.10 -0.04 1.87 1.66 1curA12 LYS 59 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.74 1curA12 LYS 59 HG2 -0.04 0.18 -0.35 -0.04 1.46 1.21 1curA12 LYS 59 HG3 -0.08 -0.04 -0.29 -0.04 1.46 1.01 1curA12 LYS 59 HD2 -0.03 -0.05 -0.19 -0.04 1.69 1.38 1curA12 LYS 59 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1curA12 LYS 59 HE2 -0.02 0.02 -0.17 -0.04 2.99 2.77 1curA12 LYS 59 HE3 -0.01 0.07 0.07 -0.04 2.99 3.08 1curA12 LYS 60 H -0.02 0.27 0.08 -0.55 8.42 8.20 1curA12 LYS 60 HA -0.03 -0.03 0.97 -0.75 4.32 4.48 1curA12 LYS 60 HB2 0.01 -0.00 0.05 -0.04 1.87 1.89 1curA12 LYS 60 HB3 -0.02 0.06 -0.08 -0.04 1.79 1.71 1curA12 LYS 60 HG2 -0.12 0.04 -0.27 -0.04 1.46 1.07 1curA12 LYS 60 HG3 -0.01 -0.03 -0.29 -0.04 1.46 1.09 1curA12 LYS 60 HD2 -0.11 0.03 -0.13 -0.04 1.69 1.44 1curA12 LYS 60 HD3 0.03 0.00 -0.12 -0.04 1.68 1.55 1curA12 LYS 60 HE2 0.17 -0.00 -0.05 -0.04 2.99 3.07 1curA12 LYS 60 HE3 0.07 -0.02 -0.06 -0.04 2.99 2.95 1curA12 ASN 61 H 0.08 0.55 0.26 -0.55 8.53 8.88 1curA12 ASN 61 HA 0.18 0.02 0.39 -0.75 4.76 4.59 1curA12 ASN 61 HB2 0.01 0.04 0.04 -0.04 2.88 2.93 1curA12 ASN 61 HB3 -0.04 0.24 0.37 -0.04 2.79 3.32 1curA12 ASN 61 HD21 0.04 -0.12 -0.43 -0.04 7.03 6.48 1curA12 ASN 61 HD22 0.06 -0.21 -0.22 -0.04 7.74 7.33 1curA12 PRO 62 HA -0.03 0.15 0.46 -0.51 4.44 4.50 1curA12 PRO 62 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.27 1curA12 PRO 62 HB3 -0.03 -0.03 -0.09 -0.04 2.02 1.83 1curA12 PRO 62 HG2 0.03 0.02 -0.27 -0.04 2.03 1.77 1curA12 PRO 62 HG3 -0.10 0.05 -0.13 -0.04 2.03 1.81 1curA12 PRO 62 HD2 0.09 0.05 -0.02 -0.04 3.68 3.76 1curA12 PRO 62 HD3 -0.02 -0.06 -0.50 -0.04 3.65 3.04 1curA12 THR 63 H -0.01 0.21 0.25 -0.55 8.28 8.17 1curA12 THR 63 HA -0.01 0.12 0.96 -0.75 4.39 4.71 1curA12 THR 63 HB -0.01 0.09 0.26 -0.04 4.32 4.62 1curA12 THR 63 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 1curA12 LEU 64 H 0.06 0.71 0.36 -0.55 8.37 8.95 1curA12 LEU 64 HA 0.08 0.28 0.95 -0.75 4.35 4.91 1curA12 LEU 64 HB2 0.08 -0.03 0.05 -0.04 1.64 1.70 1curA12 LEU 64 HB3 0.09 0.01 -0.13 -0.04 1.64 1.58 1curA12 LEU 64 HG 0.11 0.02 -0.22 -0.04 1.64 1.51 1curA12 LEU 64 HD13 0.13 -0.01 -0.31 -0.04 0.93 0.70 1curA12 LEU 64 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.68 1curA12 GLU 65 H 0.09 0.63 0.36 -0.55 8.60 9.13 1curA12 GLU 65 HA 0.03 0.22 0.91 -0.75 4.29 4.70 1curA12 GLU 65 HB2 0.04 -0.07 0.18 -0.04 2.09 2.19 1curA12 GLU 65 HB3 0.03 0.00 0.05 -0.04 1.99 2.03 1curA12 GLU 65 HG2 0.03 0.08 -0.18 -0.04 2.34 2.23 1curA12 GLU 65 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.20 1curA12 ILE 66 H 0.02 0.77 0.23 -0.55 8.25 8.72 1curA12 ILE 66 HA 0.04 0.17 0.79 -0.75 4.18 4.42 1curA12 ILE 66 HB -0.05 -0.01 -0.26 -0.04 1.89 1.54 1curA12 ILE 66 HG12 -0.06 0.07 -0.25 -0.04 1.49 1.22 1curA12 ILE 66 HG13 0.00 -0.10 -0.64 -0.04 1.21 0.44 1curA12 ILE 66 HG23 -0.18 -0.01 -0.38 -0.04 0.93 0.32 1curA12 ILE 66 HD13 -0.15 -0.00 -0.23 -0.04 0.88 0.46 1curA12 PRO 67 HA -0.02 0.20 0.63 -0.51 4.44 4.74 1curA12 PRO 67 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.23 1curA12 PRO 67 HB3 -0.01 -0.02 0.04 -0.04 2.02 2.00 1curA12 PRO 67 HG2 -0.02 0.07 0.02 -0.04 2.03 2.06 1curA12 PRO 67 HG3 0.02 -0.07 -0.13 -0.04 2.03 1.81 1curA12 PRO 67 HD2 -0.00 0.07 0.06 -0.04 3.68 3.77 1curA12 PRO 67 HD3 0.05 0.24 -0.11 -0.04 3.65 3.78 1curA12 ALA 68 H -0.04 0.67 0.17 -0.55 8.40 8.65 1curA12 ALA 68 HA -0.13 0.07 0.27 -0.75 4.34 3.79 1curA12 ALA 68 HB3 -0.04 -0.05 0.03 -0.04 1.41 1.31 1curA12 GLY 69 H -0.16 0.69 0.24 -0.55 8.43 8.65 1curA12 GLY 69 HA2 -0.05 -0.00 0.30 -0.51 4.01 3.75 1curA12 GLY 69 HA3 -0.04 -0.01 0.40 -0.51 4.01 3.85 1curA12 ALA 70 H -0.11 0.35 -0.43 -0.55 8.40 7.66 1curA12 ALA 70 HA -0.02 -0.04 0.62 -0.75 4.34 4.14 1curA12 ALA 70 HB3 -0.09 0.02 0.04 -0.04 1.41 1.35 1curA12 THR 71 H -0.05 0.48 0.30 -0.55 8.28 8.47 1curA12 THR 71 HA -0.57 0.16 0.73 -0.75 4.39 3.95 1curA12 THR 71 HB -0.03 -0.03 0.20 -0.04 4.32 4.41 1curA12 THR 71 HG23 -0.12 -0.02 -0.12 -0.04 1.22 0.92 1curA12 VAL 72 H -0.38 0.78 0.30 -0.55 8.24 8.39 1curA12 VAL 72 HA -0.26 0.19 0.66 -0.75 4.13 3.97 1curA12 VAL 72 HB -0.21 -0.02 0.16 -0.04 2.12 2.00 1curA12 VAL 72 HG13 -0.21 -0.02 -0.16 -0.04 0.97 0.53 1curA12 VAL 72 HG23 -0.35 0.03 -0.11 -0.04 0.95 0.48 1curA12 ASP 73 H -0.20 0.75 0.22 -0.55 8.40 8.63 1curA12 ASP 73 HA -0.19 0.17 0.57 -0.75 4.63 4.43 1curA12 ASP 73 HB2 0.03 0.03 0.03 -0.04 2.71 2.77 1curA12 ASP 73 HB3 0.02 -0.07 -0.06 -0.04 2.70 2.55 1curA12 VAL 74 H -0.61 0.74 0.05 -0.55 8.24 7.87 1curA12 VAL 74 HA -0.63 0.13 0.61 -0.75 4.13 3.49 1curA12 VAL 74 HB -2.94 -0.01 0.12 -0.04 2.12 -0.75 1curA12 VAL 74 HG13 -1.25 -0.01 -0.16 -0.04 0.97 -0.49 1curA12 VAL 74 HG23 -0.65 0.02 -0.12 -0.04 0.95 0.16 1curA12 THR 75 H -0.44 0.74 0.25 -0.55 8.28 8.28 1curA12 THR 75 HA -0.04 0.11 0.67 -0.75 4.39 4.38 1curA12 THR 75 HB -0.52 -0.01 -0.07 -0.04 4.32 3.67 1curA12 THR 75 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.97 1curA12 PHE 76 H 0.30 0.68 0.27 -0.55 8.34 9.03 1curA12 PHE 76 HA -0.02 0.28 0.58 -0.75 4.62 4.71 1curA12 PHE 76 HB2 0.21 -0.01 0.13 -0.04 3.15 3.44 1curA12 PHE 76 HB3 0.25 -0.07 -0.02 -0.04 3.06 3.17 1curA12 PHE 76 HD2 0.14 0.11 -0.07 -0.04 7.28 7.42 1curA12 PHE 76 HE2 0.49 0.02 -0.15 -0.04 7.38 7.71 1curA12 PHE 76 HZ 0.56 -0.04 -0.37 -0.04 7.32 7.43 1curA12 ILE 77 H 0.06 0.61 0.15 -0.55 8.25 8.52 1curA12 ILE 77 HA 0.15 0.22 0.29 -0.75 4.18 4.09 1curA12 ILE 77 HB 0.10 -0.03 0.05 -0.04 1.89 1.98 1curA12 ILE 77 HG12 0.06 -0.08 -0.10 -0.04 1.49 1.33 1curA12 ILE 77 HG13 0.14 0.15 -0.02 -0.04 1.21 1.44 1curA12 ILE 77 HG23 0.30 -0.03 -0.06 -0.04 0.93 1.09 1curA12 ILE 77 HD13 0.04 0.01 -0.33 -0.04 0.88 0.55 1curA12 ASN 78 H -0.16 0.59 0.02 -0.55 8.53 8.43 1curA12 ASN 78 HA -0.12 0.05 0.71 -0.75 4.76 4.64 1curA12 ASN 78 HB2 -1.64 -0.02 0.03 -0.04 2.88 1.20 1curA12 ASN 78 HB3 -0.45 0.05 0.12 -0.04 2.79 2.47 1curA12 ASN 78 HD21 0.10 0.06 -0.17 -0.04 7.03 6.97 1curA12 ASN 78 HD22 0.31 -0.09 -0.06 -0.04 7.74 7.86 1curA12 THR 79 H 0.06 0.47 -0.25 -0.55 8.28 8.01 1curA12 THR 79 HA -0.06 0.13 0.69 -0.75 4.39 4.39 1curA12 THR 79 HB 0.11 0.03 0.07 -0.04 4.32 4.49 1curA12 THR 79 HG23 -0.64 0.05 -0.05 -0.04 1.22 0.54 1curA12 ASN 80 H 0.05 0.28 -0.02 -0.55 8.53 8.30 1curA12 ASN 80 HA 0.07 0.21 0.85 -0.75 4.76 5.14 1curA12 ASN 80 HB2 0.23 0.33 0.10 -0.04 2.88 3.50 1curA12 ASN 80 HB3 0.22 0.10 0.22 -0.04 2.79 3.29 1curA12 ASN 80 HD21 -0.08 0.67 0.18 -0.04 7.03 7.76 1curA12 ASN 80 HD22 -0.04 -0.11 -0.03 -0.04 7.74 7.52 1curA12 LYS 81 H 0.05 0.21 0.04 -0.55 8.42 8.17 1curA12 LYS 81 HA -0.02 0.19 0.41 -0.75 4.32 4.15 1curA12 LYS 81 HB2 0.03 -0.02 0.20 -0.04 1.87 2.04 1curA12 LYS 81 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.91 1curA12 LYS 81 HG2 -0.03 -0.10 0.05 -0.04 1.46 1.35 1curA12 LYS 81 HG3 -0.06 0.24 0.03 -0.04 1.46 1.63 1curA12 LYS 81 HD2 -0.09 -0.05 -0.34 -0.04 1.69 1.17 1curA12 LYS 81 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 1curA12 LYS 81 HE2 -0.18 -0.08 -0.48 -0.04 2.99 2.21 1curA12 LYS 81 HE3 -0.32 0.07 -0.19 -0.04 2.99 2.51 1curA12 GLY 82 H 0.01 0.64 0.07 -0.55 8.43 8.61 1curA12 GLY 82 HA2 -0.11 0.02 0.35 -0.51 4.01 3.76 1curA12 GLY 82 HA3 -0.02 0.06 0.47 -0.51 4.01 4.01 1curA12 PHE 83 H 0.30 0.16 -0.04 -0.55 8.34 8.21 1curA12 PHE 83 HA -0.14 0.12 0.63 -0.75 4.62 4.47 1curA12 PHE 83 HB2 -0.31 0.04 0.18 -0.04 3.15 3.02 1curA12 PHE 83 HB3 -0.48 -0.03 0.03 -0.04 3.06 2.54 1curA12 PHE 83 HD2 0.05 -0.01 -0.01 -0.04 7.28 7.27 1curA12 PHE 83 HE2 -0.17 0.02 -0.02 -0.04 7.38 7.18 1curA12 PHE 83 HZ -0.10 0.00 -0.02 -0.04 7.32 7.17 1curA12 GLY 84 H -0.06 0.25 0.20 -0.55 8.43 8.27 1curA12 GLY 84 HA2 0.02 0.16 0.49 -0.51 4.01 4.16 1curA12 GLY 84 HA3 0.03 0.11 0.47 -0.51 4.01 4.11 1curA12 HIS 85 H -0.02 0.58 -0.70 -0.55 8.41 7.72 1curA12 HIS 85 HA 0.33 -0.04 0.25 -0.75 4.63 4.41 1curA12 HIS 85 HB2 0.30 -0.06 0.07 -0.04 3.26 3.53 1curA12 HIS 85 HB3 0.25 0.09 0.01 -0.04 3.20 3.52 1curA12 HIS 85 HD2 0.10 0.06 0.02 -0.04 6.97 7.10 1curA12 HIS 85 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 1curA12 SER 86 H 0.65 0.05 0.08 -0.55 8.46 8.69 1curA12 SER 86 HA 0.64 0.21 0.38 -0.75 4.49 4.97 1curA12 SER 86 HB2 -0.00 -0.19 0.05 -0.04 3.95 3.77 1curA12 SER 86 HB3 -0.13 0.05 -0.32 -0.04 3.93 3.48 1curA12 PHE 87 H 0.21 0.15 0.14 -0.55 8.34 8.29 1curA12 PHE 87 HA 0.14 0.27 0.62 -0.75 4.62 4.90 1curA12 PHE 87 HB2 -1.36 -0.02 -0.13 -0.04 3.15 1.61 1curA12 PHE 87 HB3 -0.67 -0.04 0.07 -0.04 3.06 2.38 1curA12 PHE 87 HD2 -0.39 -0.02 -0.31 -0.04 7.28 6.52 1curA12 PHE 87 HE2 -0.72 -0.00 -0.23 -0.04 7.38 6.39 1curA12 PHE 87 HZ -1.33 0.03 -0.22 -0.04 7.32 5.76 1curA12 ASP 88 H 0.01 0.79 0.30 -0.55 8.40 8.96 1curA12 ASP 88 HA -0.11 0.10 1.05 -0.75 4.63 4.92 1curA12 ASP 88 HB2 -0.03 0.06 0.06 -0.04 2.71 2.76 1curA12 ASP 88 HB3 -0.07 0.09 0.06 -0.04 2.70 2.73 1curA12 ILE 89 H -0.12 0.76 0.41 -0.55 8.25 8.75 1curA12 ILE 89 HA 0.04 0.32 1.04 -0.75 4.18 4.82 1curA12 ILE 89 HB -0.49 -0.07 0.19 -0.04 1.89 1.48 1curA12 ILE 89 HG12 0.21 0.02 -0.25 -0.04 1.49 1.44 1curA12 ILE 89 HG13 0.19 -0.04 -0.30 -0.04 1.21 1.02 1curA12 ILE 89 HG23 -0.16 -0.01 -0.17 -0.04 0.93 0.56 1curA12 ILE 89 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 1curA12 THR 90 H 0.16 0.87 0.49 -0.55 8.28 9.26 1curA12 THR 90 HA 0.22 0.04 0.49 -0.75 4.39 4.39 1curA12 THR 90 HB 0.05 0.02 0.06 -0.04 4.32 4.41 1curA12 THR 90 HG23 0.09 0.01 -0.23 -0.04 1.22 1.05 1curA12 LYS 91 H 0.18 0.22 0.11 -0.55 8.42 8.37 1curA12 LYS 91 HA 0.36 0.09 0.58 -0.75 4.32 4.59 1curA12 LYS 91 HB2 0.06 -0.01 0.22 -0.04 1.87 2.10 1curA12 LYS 91 HB3 0.06 0.09 0.23 -0.04 1.79 2.12 1curA12 LYS 91 HG2 -0.38 0.06 -0.07 -0.04 1.46 1.04 1curA12 LYS 91 HG3 0.02 -0.08 0.05 -0.04 1.46 1.42 1curA12 LYS 91 HD2 -0.23 0.03 0.01 -0.04 1.69 1.47 1curA12 LYS 91 HD3 -0.60 -0.00 -0.08 -0.04 1.68 0.96 1curA12 LYS 91 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1curA12 LYS 91 HE3 -0.02 -0.00 0.06 -0.04 2.99 2.99 1curA12 LYS 92 H 0.30 0.53 -0.25 -0.55 8.42 8.45 1curA12 LYS 92 HA -0.02 0.09 0.80 -0.75 4.32 4.43 1curA12 LYS 92 HB2 0.21 -0.01 0.01 -0.04 1.87 2.05 1curA12 LYS 92 HB3 0.11 0.10 -0.05 -0.04 1.79 1.90 1curA12 LYS 92 HG2 0.09 -0.10 -0.31 -0.04 1.46 1.09 1curA12 LYS 92 HG3 0.09 -0.00 -0.09 -0.04 1.46 1.42 1curA12 LYS 92 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 1curA12 LYS 92 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 1curA12 LYS 92 HE2 -0.06 0.14 -0.01 -0.04 2.99 3.03 1curA12 LYS 92 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.89 1curA12 GLY 93 H -0.27 0.10 0.03 -0.55 8.43 7.75 1curA12 GLY 93 HA2 -1.71 0.06 0.46 -0.51 4.01 2.31 1curA12 GLY 93 HA3 -0.52 0.01 0.27 -0.51 4.01 3.27 1curA12 PRO 94 HA -1.36 0.05 0.27 -0.51 4.44 2.88 1curA12 PRO 94 HB2 -0.40 0.03 -0.02 -0.04 2.28 1.85 1curA12 PRO 94 HB3 -0.80 0.05 0.03 -0.04 2.02 1.26 1curA12 PRO 94 HG2 -0.14 0.01 -0.01 -0.04 2.03 1.85 1curA12 PRO 94 HG3 0.07 0.03 0.02 -0.04 2.03 2.10 1curA12 PRO 94 HD2 -0.27 0.03 0.18 -0.04 3.68 3.58 1curA12 PRO 94 HD3 -0.19 0.15 0.12 -0.04 3.65 3.68 1curA12 PRO 95 HA -0.49 0.06 0.33 -0.51 4.44 3.83 1curA12 PRO 95 HB2 -0.17 0.11 -0.01 -0.04 2.28 2.17 1curA12 PRO 95 HB3 -0.18 0.02 0.09 -0.04 2.02 1.91 1curA12 PRO 95 HG2 -0.17 -0.00 -0.03 -0.04 2.03 1.78 1curA12 PRO 95 HG3 -0.12 -0.01 0.04 -0.04 2.03 1.89 1curA12 PRO 95 HD2 -0.20 0.09 0.28 -0.04 3.68 3.80 1curA12 PRO 95 HD3 -0.17 0.06 0.15 -0.04 3.65 3.64 1curA12 TYR 96 H -0.27 0.19 0.06 -0.55 8.29 7.73 1curA12 TYR 96 HA -0.10 0.18 0.71 -0.75 4.56 4.59 1curA12 TYR 96 HB2 -0.09 -0.06 -0.39 -0.04 3.06 2.48 1curA12 TYR 96 HB3 -0.05 0.01 -0.06 -0.04 2.98 2.84 1curA12 TYR 96 HD2 -0.22 0.06 -0.17 -0.04 7.15 6.79 1curA12 TYR 96 HE2 -0.77 0.04 -0.16 -0.04 6.85 5.92 1curA12 ALA 97 H 0.06 0.15 0.11 -0.55 8.40 8.18 1curA12 ALA 97 HA -0.00 0.10 0.62 -0.75 4.34 4.30 1curA12 ALA 97 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 1curA12 VAL 98 H 0.02 0.15 0.17 -0.55 8.24 8.02 1curA12 VAL 98 HA 0.04 0.01 0.54 -0.75 4.13 3.97 1curA12 VAL 98 HB 0.02 -0.01 0.15 -0.04 2.12 2.23 1curA12 VAL 98 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 1curA12 VAL 98 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 1curA12 MET 99 H 0.02 0.02 -0.13 -0.55 8.47 7.83 1curA12 MET 99 HA 0.03 0.15 0.58 -0.75 4.52 4.52 1curA12 MET 99 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 1curA12 MET 99 HB3 0.02 0.08 -0.05 -0.04 2.03 2.04 1curA12 MET 99 HG2 0.01 0.04 -0.01 -0.04 2.63 2.63 1curA12 MET 99 HG3 0.01 0.05 -0.02 -0.04 2.56 2.56 1curA12 MET 99 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 1curA12 PRO 100 HA 0.06 0.14 0.27 -0.51 4.44 4.40 1curA12 PRO 100 HB2 0.09 -0.04 0.11 -0.04 2.28 2.40 1curA12 PRO 100 HB3 0.08 0.12 -0.07 -0.04 2.02 2.11 1curA12 PRO 100 HG2 0.07 -0.04 0.15 -0.04 2.03 2.16 1curA12 PRO 100 HG3 0.08 0.15 0.13 -0.04 2.03 2.36 1curA12 PRO 100 HD2 0.04 0.03 0.16 -0.04 3.68 3.87 1curA12 PRO 100 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 1curA12 VAL 101 H 0.05 0.52 0.14 -0.55 8.24 8.40 1curA12 VAL 101 HA 0.03 0.07 0.43 -0.75 4.13 3.91 1curA12 VAL 101 HB 0.03 0.00 0.19 -0.04 2.12 2.30 1curA12 VAL 101 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.88 1curA12 VAL 101 HG23 0.02 0.03 -0.06 -0.04 0.95 0.90 1curA12 ILE 102 H 0.04 0.48 0.12 -0.55 8.25 8.35 1curA12 ILE 102 HA 0.04 0.07 0.30 -0.75 4.18 3.83 1curA12 ILE 102 HB 0.01 0.03 0.00 -0.04 1.89 1.89 1curA12 ILE 102 HG12 0.04 0.13 0.13 -0.04 1.49 1.75 1curA12 ILE 102 HG13 0.02 -0.04 0.13 -0.04 1.21 1.29 1curA12 ILE 102 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1curA12 ILE 102 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 1curA12 ASP 103 H 0.04 0.39 0.27 -0.55 8.40 8.55 1curA12 ASP 103 HA 0.02 0.04 0.44 -0.75 4.63 4.39 1curA12 ASP 103 HB2 0.04 -0.01 0.02 -0.04 2.71 2.72 1curA12 ASP 103 HB3 0.03 0.02 0.00 -0.04 2.70 2.71 1curA12 PRO 104 HA 0.01 -0.00 0.26 -0.51 4.44 4.20 1curA12 PRO 104 HB2 0.03 -0.03 0.10 -0.04 2.28 2.34 1curA12 PRO 104 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1curA12 PRO 104 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 1curA12 PRO 104 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1curA12 PRO 104 HD2 0.03 0.07 0.14 -0.04 3.68 3.88 1curA12 PRO 104 HD3 0.02 0.12 0.20 -0.04 3.65 3.95 1curA12 ILE 105 H -0.01 0.05 0.10 -0.55 8.25 7.85 1curA12 ILE 105 HA -0.02 0.10 0.59 -0.75 4.18 4.10 1curA12 ILE 105 HB -0.06 -0.04 0.04 -0.04 1.89 1.78 1curA12 ILE 105 HG12 -0.02 0.07 -0.08 -0.04 1.49 1.42 1curA12 ILE 105 HG13 -0.06 -0.10 -0.06 -0.04 1.21 0.95 1curA12 ILE 105 HG23 -0.14 -0.01 -0.28 -0.04 0.93 0.46 1curA12 ILE 105 HD13 -0.01 0.03 -0.23 -0.04 0.88 0.63 1curA12 VAL 106 H -0.09 0.64 0.37 -0.55 8.24 8.61 1curA12 VAL 106 HA -0.05 0.10 0.75 -0.75 4.13 4.19 1curA12 VAL 106 HB -0.25 -0.01 0.23 -0.04 2.12 2.05 1curA12 VAL 106 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.94 1curA12 VAL 106 HG23 0.21 0.00 0.05 -0.04 0.95 1.17 1curA12 ALA 107 H -0.64 0.18 0.24 -0.55 8.40 7.64 1curA12 ALA 107 HA -0.38 0.22 0.86 -0.75 4.34 4.29 1curA12 ALA 107 HB3 -1.07 -0.01 0.05 -0.04 1.41 0.34 1curA12 GLY 108 H -0.41 0.68 0.32 -0.55 8.43 8.47 1curA12 GLY 108 HA2 -0.53 0.14 0.45 -0.51 4.01 3.56 1curA12 GLY 108 HA3 -0.31 -0.05 0.55 -0.51 4.01 3.69 1curA12 THR 109 H -0.39 0.34 0.31 -0.55 8.28 7.98 1curA12 THR 109 HA -0.60 0.13 0.90 -0.75 4.39 4.06 1curA12 THR 109 HB -0.05 0.11 0.03 -0.04 4.32 4.37 1curA12 THR 109 HG23 -1.00 0.00 -0.13 -0.04 1.22 0.06 1curA12 GLY 110 H -0.11 -0.05 0.16 -0.55 8.43 7.88 1curA12 GLY 110 HA2 -0.36 0.02 0.35 -0.51 4.01 3.51 1curA12 GLY 110 HA3 -0.04 0.16 0.71 -0.51 4.01 4.33 1curA12 PHE 111 H -0.30 0.07 0.13 -0.55 8.34 7.69 1curA12 PHE 111 HA 0.19 0.22 0.44 -0.75 4.62 4.71 1curA12 PHE 111 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.14 1curA12 PHE 111 HB3 -0.01 0.03 0.09 -0.04 3.06 3.13 1curA12 PHE 111 HD2 0.08 0.10 -0.16 -0.04 7.28 7.26 1curA12 PHE 111 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.29 1curA12 PHE 111 HZ 0.04 0.08 -0.07 -0.04 7.32 7.33 1curA12 SER 112 H 0.04 0.37 0.28 -0.55 8.46 8.60 1curA12 SER 112 HA -2.27 0.17 0.42 -0.75 4.49 2.06 1curA12 SER 112 HB2 -0.45 0.04 -0.00 -0.04 3.95 3.49 1curA12 SER 112 HB3 -0.20 -0.06 0.06 -0.04 3.93 3.69 1curA12 PRO 113 HA -0.30 0.10 0.48 -0.51 4.44 4.21 1curA12 PRO 113 HB2 -0.18 0.00 0.06 -0.04 2.28 2.12 1curA12 PRO 113 HB3 -0.33 0.05 0.06 -0.04 2.02 1.76 1curA12 PRO 113 HG2 -0.23 -0.02 0.02 -0.04 2.03 1.76 1curA12 PRO 113 HG3 -0.23 0.03 -0.01 -0.04 2.03 1.78 1curA12 PRO 113 HD2 -0.95 0.07 0.12 -0.04 3.68 2.88 1curA12 PRO 113 HD3 -1.84 0.21 0.16 -0.04 3.65 2.13 1curA12 VAL 114 H -0.19 0.51 0.10 -0.55 8.24 8.11 1curA12 VAL 114 HA -0.10 0.05 0.27 -0.75 4.13 3.59 1curA12 VAL 114 HB -0.11 -0.06 0.11 -0.04 2.12 2.03 1curA12 VAL 114 HG13 -0.07 0.05 -0.04 -0.04 0.97 0.86 1curA12 VAL 114 HG23 -0.10 0.07 0.01 -0.04 0.95 0.89 1curA12 PRO 115 HA -0.09 0.08 0.36 -0.51 4.44 4.28 1curA12 PRO 115 HB2 -0.24 0.15 -0.25 -0.04 2.28 1.91 1curA12 PRO 115 HB3 -0.13 -0.12 -0.24 -0.04 2.02 1.49 1curA12 PRO 115 HG2 -0.15 -0.24 -0.02 -0.04 2.03 1.58 1curA12 PRO 115 HG3 -0.09 0.10 -0.06 -0.04 2.03 1.93 1curA12 PRO 115 HD2 -0.11 0.01 0.08 -0.04 3.68 3.62 1curA12 PRO 115 HD3 -0.12 0.16 -0.13 -0.04 3.65 3.51 1curA12 LYS 116 H -0.08 0.13 0.15 -0.55 8.42 8.06 1curA12 LYS 116 HA -0.07 0.18 0.80 -0.75 4.32 4.48 1curA12 LYS 116 HB2 -0.04 -0.05 0.03 -0.04 1.87 1.77 1curA12 LYS 116 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1curA12 LYS 116 HG2 -0.05 0.02 -0.18 -0.04 1.46 1.20 1curA12 LYS 116 HG3 -0.04 -0.02 -0.04 -0.04 1.46 1.32 1curA12 LYS 116 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 1curA12 LYS 116 HD3 -0.06 0.25 -0.22 -0.04 1.68 1.61 1curA12 LYS 116 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.78 1curA12 LYS 116 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1curA12 ASP 117 H -0.04 0.16 0.13 -0.55 8.40 8.10 1curA12 ASP 117 HA -0.02 0.07 0.39 -0.75 4.63 4.32 1curA12 ASP 117 HB2 -0.00 -0.02 -0.03 -0.04 2.71 2.61 1curA12 ASP 117 HB3 0.01 0.05 0.13 -0.04 2.70 2.84 1curA12 GLY 118 H 0.02 0.09 0.25 -0.55 8.43 8.25 1curA12 GLY 118 HA2 0.16 0.12 0.59 -0.51 4.01 4.37 1curA12 GLY 118 HA3 0.09 -0.04 0.39 -0.51 4.01 3.94 1curA12 LYS 119 H -0.06 0.59 -0.00 -0.55 8.42 8.40 1curA12 LYS 119 HA 0.13 0.16 0.80 -0.75 4.32 4.65 1curA12 LYS 119 HB2 -0.06 -0.10 0.14 -0.04 1.87 1.80 1curA12 LYS 119 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 1curA12 LYS 119 HG2 0.05 0.02 -0.01 -0.04 1.46 1.48 1curA12 LYS 119 HG3 0.01 -0.06 0.07 -0.04 1.46 1.43 1curA12 LYS 119 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1curA12 LYS 119 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 1curA12 LYS 119 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 1curA12 LYS 119 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1curA12 PHE 120 H 0.19 0.68 0.14 -0.55 8.34 8.79 1curA12 PHE 120 HA 0.05 0.15 0.67 -0.75 4.62 4.74 1curA12 PHE 120 HB2 0.07 -0.11 -0.38 -0.04 3.15 2.68 1curA12 PHE 120 HB3 0.08 0.02 -0.24 -0.04 3.06 2.89 1curA12 PHE 120 HD2 0.05 -0.04 -0.30 -0.04 7.28 6.95 1curA12 PHE 120 HE2 0.05 0.01 -0.05 -0.04 7.38 7.34 1curA12 PHE 120 HZ 0.04 0.02 -0.03 -0.04 7.32 7.32 1curA12 GLY 121 H 0.01 0.18 -0.07 -0.55 8.43 8.00 1curA12 GLY 121 HA2 0.09 0.14 0.54 -0.51 4.01 4.28 1curA12 GLY 121 HA3 -0.00 0.10 0.22 -0.51 4.01 3.81 1curA12 TYR 122 H 0.11 0.65 0.39 -0.55 8.29 8.88 1curA12 TYR 122 HA 0.15 0.17 0.66 -0.75 4.56 4.79 1curA12 TYR 122 HB2 0.11 0.13 0.03 -0.04 3.06 3.29 1curA12 TYR 122 HB3 0.13 -0.05 -0.16 -0.04 2.98 2.85 1curA12 TYR 122 HD2 0.11 -0.02 -0.21 -0.04 7.15 6.99 1curA12 TYR 122 HE2 0.08 0.05 -0.33 -0.04 6.85 6.61 1curA12 THR 123 H 0.38 0.33 0.06 -0.55 8.28 8.50 1curA12 THR 123 HA 0.04 0.01 0.36 -0.75 4.39 4.04 1curA12 THR 123 HB 0.27 -0.07 -0.11 -0.04 4.32 4.37 1curA12 THR 123 HG23 -0.18 0.01 -0.14 -0.04 1.22 0.88 1curA12 ASP 124 H 0.16 0.15 -0.06 -0.55 8.40 8.11 1curA12 ASP 124 HA -0.00 0.19 0.41 -0.75 4.63 4.48 1curA12 ASP 124 HB2 0.11 -0.02 0.10 -0.04 2.71 2.86 1curA12 ASP 124 HB3 0.07 0.03 -0.02 -0.04 2.70 2.73 1curA12 PHE 125 H 0.11 0.73 -0.06 -0.55 8.34 8.57 1curA12 PHE 125 HA -0.13 -0.01 0.47 -0.75 4.62 4.19 1curA12 PHE 125 HB2 -0.21 0.07 -0.00 -0.04 3.15 2.97 1curA12 PHE 125 HB3 -0.25 -0.01 -0.01 -0.04 3.06 2.75 1curA12 PHE 125 HD2 -0.25 0.06 -0.09 -0.04 7.28 6.95 1curA12 PHE 125 HE2 -0.73 -0.06 -0.18 -0.04 7.38 6.38 1curA12 PHE 125 HZ -0.38 -0.04 -0.22 -0.04 7.32 6.64 1curA12 THR 126 H 0.07 0.10 0.24 -0.55 8.28 8.14 1curA12 THR 126 HA -0.08 0.23 0.66 -0.75 4.39 4.45 1curA12 THR 126 HB 0.03 -0.07 0.13 -0.04 4.32 4.37 1curA12 THR 126 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.94 1curA12 TRP 127 H -0.06 0.76 0.29 -0.55 7.97 8.41 1curA12 TRP 127 HA -0.10 0.06 0.74 -0.75 4.62 4.56 1curA12 TRP 127 HB2 -0.05 -0.02 -0.17 -0.04 3.23 2.94 1curA12 TRP 127 HB3 -0.22 0.10 0.05 -0.04 3.23 3.12 1curA12 TRP 127 HD1 -0.04 -0.03 -0.01 -0.04 7.22 7.10 1curA12 TRP 127 HE1 -0.08 0.03 -0.09 -0.04 10.20 10.02 1curA12 TRP 127 HE3 -0.23 0.04 -0.11 -0.04 7.59 7.25 1curA12 TRP 127 HZ2 -0.91 0.01 -0.03 -0.04 7.44 6.47 1curA12 TRP 127 HZ3 -0.24 0.01 -0.13 -0.04 7.13 6.72 1curA12 TRP 127 HH2 -1.32 0.01 -0.09 -0.04 7.19 5.75 1curA12 HIS 128 H 0.12 0.17 0.03 -0.55 8.41 8.18 1curA12 HIS 128 HA -0.30 0.46 0.84 -0.75 4.63 4.87 1curA12 HIS 128 HB2 -0.05 -0.07 0.16 -0.04 3.26 3.27 1curA12 HIS 128 HB3 -0.12 0.03 0.05 -0.04 3.20 3.11 1curA12 HIS 128 HD2 -0.10 0.27 -0.35 -0.04 6.97 6.75 1curA12 HIS 128 HE1 -0.01 -0.03 -0.12 -0.04 7.75 7.56 1curA12 PRO 129 HA -1.21 0.06 0.38 -0.51 4.44 3.16 1curA12 PRO 129 HB2 -0.92 0.13 -0.12 -0.04 2.28 1.32 1curA12 PRO 129 HB3 -3.23 0.00 -0.04 -0.04 2.02 -1.28 1curA12 PRO 129 HG2 -0.50 -0.11 -0.05 -0.04 2.03 1.33 1curA12 PRO 129 HG3 -0.75 0.05 -0.10 -0.04 2.03 1.19 1curA12 PRO 129 HD2 -0.48 0.29 0.19 -0.04 3.68 3.64 1curA12 PRO 129 HD3 -0.96 0.16 -0.12 -0.04 3.65 2.69 1curA12 THR 130 H -0.01 0.16 0.16 -0.55 8.28 8.04 1curA12 THR 130 HA -0.03 0.07 0.79 -0.75 4.39 4.46 1curA12 THR 130 HB 0.07 0.02 0.08 -0.04 4.32 4.45 1curA12 THR 130 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 1curA12 ALA 131 H 0.02 0.06 0.09 -0.55 8.40 8.02 1curA12 ALA 131 HA 0.03 0.02 0.08 -0.75 4.34 3.72 1curA12 ALA 131 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1curA12 GLY 132 H 0.05 0.66 0.39 -0.55 8.43 8.98 1curA12 GLY 132 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.80 1curA12 GLY 132 HA3 -0.11 0.14 0.75 -0.51 4.01 4.29 1curA12 THR 133 H -0.10 0.14 0.17 -0.55 8.28 7.94 1curA12 THR 133 HA -0.02 0.23 0.83 -0.75 4.39 4.68 1curA12 THR 133 HB -0.00 -0.01 0.19 -0.04 4.32 4.45 1curA12 THR 133 HG23 -0.24 0.01 -0.11 -0.04 1.22 0.84 1curA12 TYR 134 H 0.23 0.71 0.37 -0.55 8.29 9.05 1curA12 TYR 134 HA 0.15 0.11 0.69 -0.75 4.56 4.76 1curA12 TYR 134 HB2 0.25 -0.01 -0.03 -0.04 3.06 3.23 1curA12 TYR 134 HB3 0.18 -0.07 -0.06 -0.04 2.98 3.00 1curA12 TYR 134 HD2 0.18 0.06 -0.05 -0.04 7.15 7.30 1curA12 TYR 134 HE2 0.18 0.09 -0.06 -0.04 6.85 7.01 1curA12 TYR 135 H 0.40 0.55 0.26 -0.55 8.29 8.95 1curA12 TYR 135 HA 0.14 0.16 1.01 -0.75 4.56 5.11 1curA12 TYR 135 HB2 0.22 0.04 0.17 -0.04 3.06 3.44 1curA12 TYR 135 HB3 0.26 0.05 0.11 -0.04 2.98 3.36 1curA12 TYR 135 HD2 0.27 -0.08 -0.22 -0.04 7.15 7.08 1curA12 TYR 135 HE2 0.12 0.01 -0.15 -0.04 6.85 6.79 1curA12 TYR 136 H -0.09 0.68 0.34 -0.55 8.29 8.66 1curA12 TYR 136 HA -0.15 0.23 1.03 -0.75 4.56 4.91 1curA12 TYR 136 HB2 -1.41 -0.02 -0.08 -0.04 3.06 1.51 1curA12 TYR 136 HB3 -0.19 -0.05 -0.11 -0.04 2.98 2.59 1curA12 TYR 136 HD2 -0.55 -0.03 -0.36 -0.04 7.15 6.18 1curA12 TYR 136 HE2 -0.16 0.05 -0.26 -0.04 6.85 6.44 1curA12 VAL 137 H -0.09 0.66 0.37 -0.55 8.24 8.64 1curA12 VAL 137 HA 0.06 0.27 0.77 -0.75 4.13 4.48 1curA12 VAL 137 HB -0.17 0.01 -0.01 -0.04 2.12 1.91 1curA12 VAL 137 HG13 -0.82 0.02 -0.17 -0.04 0.97 -0.05 1curA12 VAL 137 HG23 -0.06 -0.02 -0.15 -0.04 0.95 0.67 1curA12 CYS 138 H 0.13 0.34 0.17 -0.55 8.50 8.59 1curA12 CYS 138 HA 0.29 0.19 0.59 -0.75 4.58 4.89 1curA12 CYS 138 HB2 -0.06 0.08 0.03 -0.04 2.97 2.98 1curA12 CYS 138 HB3 0.08 -0.02 0.11 -0.04 2.97 3.10 1curA12 GLN 139 H 0.19 0.20 0.06 -0.55 8.47 8.38 1curA12 GLN 139 HA 0.11 0.08 0.23 -0.75 4.36 4.03 1curA12 GLN 139 HB2 0.01 0.02 0.08 -0.04 2.15 2.21 1curA12 GLN 139 HB3 0.20 0.01 0.09 -0.04 2.02 2.28 1curA12 GLN 139 HG2 -0.07 -0.04 -0.02 -0.04 2.40 2.22 1curA12 GLN 139 HG3 0.04 0.03 -0.07 -0.04 2.39 2.35 1curA12 GLN 139 HE21 0.03 -0.07 -0.05 -0.04 6.97 6.84 1curA12 GLN 139 HE22 0.07 0.50 0.03 -0.04 7.69 8.25 1curA12 ILE 140 H 0.20 0.06 -0.38 -0.55 8.25 7.59 1curA12 ILE 140 HA 0.02 0.09 0.62 -0.75 4.18 4.16 1curA12 ILE 140 HB -0.57 -0.07 0.06 -0.04 1.89 1.27 1curA12 ILE 140 HG12 0.25 0.19 0.07 -0.04 1.49 1.96 1curA12 ILE 140 HG13 0.02 -0.08 0.01 -0.04 1.21 1.12 1curA12 ILE 140 HG23 -0.38 0.04 0.01 -0.04 0.93 0.56 1curA12 ILE 140 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.70 1curA12 PRO 141 HA 0.03 0.19 0.48 -0.51 4.44 4.64 1curA12 PRO 141 HB2 0.00 -0.04 0.06 -0.04 2.28 2.26 1curA12 PRO 141 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1curA12 PRO 141 HG2 -0.01 -0.00 0.12 -0.04 2.03 2.10 1curA12 PRO 141 HG3 0.01 0.06 0.17 -0.04 2.03 2.23 1curA12 PRO 141 HD2 -0.05 0.04 0.25 -0.04 3.68 3.88 1curA12 PRO 141 HD3 0.00 0.23 0.32 -0.04 3.65 4.16 1curA12 GLY 142 H 0.05 0.71 0.32 -0.55 8.43 8.97 1curA12 GLY 142 HA2 0.06 -0.04 0.43 -0.51 4.01 3.95 1curA12 GLY 142 HA3 0.09 0.10 0.36 -0.51 4.01 4.05 1curA12 HIS 143 H 0.21 0.68 -0.55 -0.55 8.41 8.20 1curA12 HIS 143 HA 0.00 -0.03 0.29 -0.75 4.63 4.14 1curA12 HIS 143 HB2 0.05 0.24 0.06 -0.04 3.26 3.58 1curA12 HIS 143 HB3 -0.01 -0.03 0.03 -0.04 3.20 3.15 1curA12 HIS 143 HD2 -0.06 -0.01 0.04 -0.04 6.97 6.90 1curA12 HIS 143 HE1 -0.72 -0.04 0.01 -0.04 7.75 6.96 1curA12 ALA 144 H 0.12 0.31 -0.14 -0.55 8.40 8.14 1curA12 ALA 144 HA -0.02 0.17 0.40 -0.75 4.34 4.13 1curA12 ALA 144 HB3 -0.12 0.05 -0.01 -0.04 1.41 1.29 1curA12 ALA 145 H 0.09 0.09 -0.37 -0.55 8.40 7.67 1curA12 ALA 145 HA 0.09 -0.06 0.27 -0.75 4.34 3.88 1curA12 ALA 145 HB3 0.05 0.00 -0.23 -0.04 1.41 1.19 1curA12 THR 146 H 0.06 0.58 -0.19 -0.55 8.28 8.19 1curA12 THR 146 HA 0.03 0.04 0.46 -0.75 4.39 4.16 1curA12 THR 146 HB 0.02 -0.03 -0.01 -0.04 4.32 4.26 1curA12 THR 146 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1curA12 GLY 147 H 0.07 0.41 -0.07 -0.55 8.43 8.28 1curA12 GLY 147 HA2 0.17 0.07 0.21 -0.51 4.01 3.96 1curA12 GLY 147 HA3 0.09 0.02 0.52 -0.51 4.01 4.13 1curA12 MET 148 H 0.04 0.40 0.16 -0.55 8.47 8.52 1curA12 MET 148 HA 0.13 0.06 0.58 -0.75 4.52 4.53 1curA12 MET 148 HB2 -0.51 -0.05 -0.00 -0.04 2.15 1.54 1curA12 MET 148 HB3 -0.22 -0.05 -0.30 -0.04 2.03 1.42 1curA12 MET 148 HG2 -0.10 -0.00 -0.06 -0.04 2.63 2.43 1curA12 MET 148 HG3 -0.46 -0.08 0.04 -0.04 2.56 2.02 1curA12 MET 148 HE3 -1.50 -0.03 -0.06 -0.04 2.10 0.46 1curA12 PHE 149 H 0.18 0.47 0.41 -0.55 8.34 8.86 1curA12 PHE 149 HA -0.17 0.11 0.54 -0.75 4.62 4.35 1curA12 PHE 149 HB2 -0.37 0.14 0.26 -0.04 3.15 3.13 1curA12 PHE 149 HB3 -0.19 -0.02 -0.35 -0.04 3.06 2.46 1curA12 PHE 149 HD2 0.10 0.10 -0.07 -0.04 7.28 7.37 1curA12 PHE 149 HE2 0.17 -0.02 -0.05 -0.04 7.38 7.43 1curA12 PHE 149 HZ 0.09 -0.05 -0.04 -0.04 7.32 7.28 1curA12 GLY 150 H -0.91 0.41 0.35 -0.55 8.43 7.73 1curA12 GLY 150 HA2 -1.10 0.05 0.26 -0.51 4.01 2.70 1curA12 GLY 150 HA3 -1.03 0.27 0.44 -0.51 4.01 3.19 1curA12 LYS 151 H -0.22 0.21 0.24 -0.55 8.42 8.09 1curA12 LYS 151 HA -0.31 0.26 0.96 -0.75 4.32 4.47 1curA12 LYS 151 HB2 -0.10 -0.06 0.07 -0.04 1.87 1.74 1curA12 LYS 151 HB3 -0.41 0.07 0.08 -0.04 1.79 1.49 1curA12 LYS 151 HG2 0.28 0.05 -0.11 -0.04 1.46 1.64 1curA12 LYS 151 HG3 -0.05 -0.01 0.07 -0.04 1.46 1.43 1curA12 LYS 151 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 1curA12 LYS 151 HD3 0.18 0.01 -0.01 -0.04 1.68 1.81 1curA12 LYS 151 HE2 0.41 0.03 -0.01 -0.04 2.99 3.37 1curA12 LYS 151 HE3 0.15 0.02 0.01 -0.04 2.99 3.13 1curA12 ILE 152 H -0.10 0.82 0.19 -0.55 8.25 8.60 1curA12 ILE 152 HA 0.09 0.14 0.80 -0.75 4.18 4.45 1curA12 ILE 152 HB 0.31 -0.11 0.07 -0.04 1.89 2.12 1curA12 ILE 152 HG12 0.28 0.09 -0.40 -0.04 1.49 1.42 1curA12 ILE 152 HG13 0.28 -0.01 -0.42 -0.04 1.21 1.02 1curA12 ILE 152 HG23 0.14 0.00 -0.23 -0.04 0.93 0.81 1curA12 ILE 152 HD13 0.29 -0.01 -0.23 -0.04 0.88 0.90 1curA12 VAL 153 H 0.04 0.80 0.18 -0.55 8.24 8.71 1curA12 VAL 153 HA 0.03 0.10 0.77 -0.75 4.13 4.28 1curA12 VAL 153 HB 0.02 -0.01 0.29 -0.04 2.12 2.37 1curA12 VAL 153 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1curA12 VAL 153 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1curA12 VAL 154 H 0.11 0.79 0.30 -0.55 8.24 8.89 1curA12 VAL 154 HA -0.02 0.20 0.65 -0.75 4.13 4.21 1curA12 VAL 154 HB 0.16 0.05 0.12 -0.04 2.12 2.40 1curA12 VAL 154 HG13 -0.12 -0.03 -0.48 -0.04 0.97 0.30 1curA12 VAL 154 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 1curA12 LYS 155 H -0.01 0.82 0.26 -0.55 8.42 8.93 1curA12 LYS 155 HA 0.00 0.13 0.60 -0.75 4.32 4.29 1curA12 LYS 155 HB2 0.00 0.05 0.01 -0.04 1.87 1.89 1curA12 LYS 155 HB3 0.00 -0.00 0.04 -0.04 1.79 1.79 1curA12 LYS 155 HG2 0.01 0.08 -0.25 -0.04 1.46 1.25 1curA12 LYS 155 HG3 0.01 0.04 -0.64 -0.04 1.46 0.83 1curA12 LYS 155 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1curA12 LYS 155 HD3 0.01 -0.00 -0.11 -0.04 1.68 1.54 1curA12 LYS 155 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1curA12 LYS 155 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90