============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 3 0.900 -14.025 15.799 4.093 -99.200 -91.000 TRP 8 1.040 -7.523 2.990 -7.182 -99.200 -91.000 TRP6 8 1.020 -5.285 2.460 -7.709 -99.200 -91.000 PHE 25 1.000 5.570 -1.939 3.839 -99.200 -91.000 PHE 34 1.000 10.911 4.352 6.677 -99.200 -91.000 PHE 42 1.000 3.566 0.856 0.021 -99.200 -91.000 PHE 55 1.000 8.063 -2.293 -1.807 -99.200 -91.000 HIS 62 0.900 3.031 -14.705 -6.772 -99.200 -91.000 PHE 68 1.000 5.176 -10.742 -0.286 -99.200 -91.000 PHE 74 1.000 11.616 2.997 -2.338 -99.200 -91.000 TYR 78 0.840 10.904 5.601 -5.956 -99.200 -91.000 HIS 79 0.900 17.914 10.119 -3.481 -99.200 -91.000 PHE 90 1.000 10.169 -1.879 3.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1pA12 GLY 1 HA2 -0.02 -0.06 0.09 -0.51 4.01 3.50 1l1pA12 GLY 1 HA3 -0.03 0.00 0.18 -0.51 4.01 3.65 1l1pA12 SER 2 H -0.03 0.08 0.05 -0.55 8.46 8.02 1l1pA12 SER 2 HA -0.18 0.20 0.83 -0.75 4.49 4.59 1l1pA12 SER 2 HB2 -0.02 0.00 -0.03 -0.04 3.95 3.87 1l1pA12 SER 2 HB3 -0.05 0.02 0.05 -0.04 3.93 3.91 1l1pA12 HIS 3 H 0.02 0.08 0.02 -0.55 8.41 7.99 1l1pA12 HIS 3 HA 0.01 0.16 0.66 -0.75 4.63 4.70 1l1pA12 HIS 3 HB2 0.00 -0.04 0.09 -0.04 3.26 3.28 1l1pA12 HIS 3 HB3 0.01 0.01 -0.01 -0.04 3.20 3.16 1l1pA12 HIS 3 HD2 0.00 -0.06 -0.16 -0.04 6.97 6.72 1l1pA12 HIS 3 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 1l1pA12 MET 4 H 0.04 0.22 0.01 -0.55 8.47 8.19 1l1pA12 MET 4 HA 0.04 0.13 0.95 -0.75 4.52 4.89 1l1pA12 MET 4 HB2 0.01 -0.03 0.06 -0.04 2.15 2.16 1l1pA12 MET 4 HB3 0.02 0.13 -0.02 -0.04 2.03 2.12 1l1pA12 MET 4 HG2 0.01 -0.07 -0.13 -0.04 2.63 2.39 1l1pA12 MET 4 HG3 0.01 0.02 -0.03 -0.04 2.56 2.52 1l1pA12 MET 4 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1l1pA12 GLN 5 H 0.04 0.11 0.13 -0.55 8.47 8.21 1l1pA12 GLN 5 HA 0.05 0.08 0.48 -0.75 4.36 4.21 1l1pA12 GLN 5 HB2 0.04 -0.01 0.12 -0.04 2.15 2.26 1l1pA12 GLN 5 HB3 0.06 0.14 0.06 -0.04 2.02 2.24 1l1pA12 GLN 5 HG2 0.03 0.02 0.04 -0.04 2.40 2.45 1l1pA12 GLN 5 HG3 0.04 -0.03 0.08 -0.04 2.39 2.44 1l1pA12 GLN 5 HE21 0.03 0.00 0.03 -0.04 6.97 7.00 1l1pA12 GLN 5 HE22 0.04 0.05 -0.05 -0.04 7.69 7.69 1l1pA12 ALA 6 H 0.08 0.06 0.16 -0.55 8.40 8.16 1l1pA12 ALA 6 HA 0.04 0.15 0.65 -0.75 4.34 4.43 1l1pA12 ALA 6 HB3 0.15 0.01 0.07 -0.04 1.41 1.60 1l1pA12 THR 7 H 0.00 0.19 0.21 -0.55 8.28 8.13 1l1pA12 THR 7 HA 0.23 0.18 0.88 -0.75 4.39 4.93 1l1pA12 THR 7 HB 0.06 0.05 -0.11 -0.04 4.32 4.28 1l1pA12 THR 7 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.16 1l1pA12 TRP 8 H 0.29 0.24 0.17 -0.55 7.97 8.12 1l1pA12 TRP 8 HA -0.00 0.18 0.83 -0.75 4.62 4.87 1l1pA12 TRP 8 HB2 -0.00 0.09 -0.01 -0.04 3.23 3.27 1l1pA12 TRP 8 HB3 -0.00 -0.27 0.15 -0.04 3.23 3.06 1l1pA12 TRP 8 HD1 -0.00 -0.11 -0.63 -0.04 7.22 6.44 1l1pA12 TRP 8 HE1 -0.01 -0.02 -0.14 -0.04 10.20 9.99 1l1pA12 TRP 8 HE3 -0.01 -0.16 0.04 -0.04 7.59 7.42 1l1pA12 TRP 8 HZ2 -0.02 0.00 -0.05 -0.04 7.44 7.33 1l1pA12 TRP 8 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.02 1l1pA12 TRP 8 HH2 -0.04 0.02 -0.10 -0.04 7.19 7.03 1l1pA12 LYS 9 H 0.28 -0.03 0.11 -0.55 8.42 8.23 1l1pA12 LYS 9 HA 0.10 0.23 0.75 -0.75 4.32 4.64 1l1pA12 LYS 9 HB2 0.06 0.03 -0.12 -0.04 1.87 1.80 1l1pA12 LYS 9 HB3 0.05 0.03 0.11 -0.04 1.79 1.93 1l1pA12 LYS 9 HG2 0.03 -0.25 -0.69 -0.04 1.46 0.50 1l1pA12 LYS 9 HG3 -0.01 0.18 -0.14 -0.04 1.46 1.46 1l1pA12 LYS 9 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1l1pA12 LYS 9 HD3 0.03 0.08 -0.13 -0.04 1.68 1.62 1l1pA12 LYS 9 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1l1pA12 LYS 9 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1l1pA12 GLU 10 H 0.28 -0.12 0.01 -0.55 8.60 8.21 1l1pA12 GLU 10 HA 0.11 0.65 0.13 -0.75 4.29 4.42 1l1pA12 GLU 10 HB2 0.06 -0.15 -0.48 -0.04 2.09 1.48 1l1pA12 GLU 10 HB3 0.24 -0.11 -0.34 -0.04 1.99 1.75 1l1pA12 GLU 10 HG2 0.12 -0.09 0.01 -0.04 2.34 2.34 1l1pA12 GLU 10 HG3 -0.03 0.15 -0.13 -0.04 2.34 2.29 1l1pA12 LYS 11 H 0.05 0.14 0.21 -0.55 8.42 8.26 1l1pA12 LYS 11 HA 0.03 0.17 0.35 -0.75 4.32 4.12 1l1pA12 LYS 11 HB2 0.03 -0.10 0.21 -0.04 1.87 1.96 1l1pA12 LYS 11 HB3 0.02 -0.06 0.24 -0.04 1.79 1.95 1l1pA12 LYS 11 HG2 0.03 0.04 0.09 -0.04 1.46 1.58 1l1pA12 LYS 11 HG3 0.04 0.13 0.19 -0.04 1.46 1.78 1l1pA12 LYS 11 HD2 0.03 0.08 0.07 -0.04 1.69 1.82 1l1pA12 LYS 11 HD3 0.03 -0.07 0.09 -0.04 1.68 1.69 1l1pA12 LYS 11 HE2 0.02 -0.03 0.05 -0.04 2.99 2.98 1l1pA12 LYS 11 HE3 0.02 0.01 0.06 -0.04 2.99 3.03 1l1pA12 ASP 12 H 0.02 0.08 0.15 -0.55 8.40 8.10 1l1pA12 ASP 12 HA 0.00 0.24 0.79 -0.75 4.63 4.91 1l1pA12 ASP 12 HB2 0.01 0.00 -0.12 -0.04 2.71 2.56 1l1pA12 ASP 12 HB3 0.01 -0.02 0.07 -0.04 2.70 2.71 1l1pA12 GLY 13 H 0.01 -0.10 0.06 -0.55 8.43 7.86 1l1pA12 GLY 13 HA2 0.01 0.19 0.81 -0.51 4.01 4.51 1l1pA12 GLY 13 HA3 0.01 -0.05 0.39 -0.51 4.01 3.86 1l1pA12 ALA 14 H 0.02 0.01 0.12 -0.55 8.40 8.00 1l1pA12 ALA 14 HA 0.03 0.11 0.43 -0.75 4.34 4.16 1l1pA12 ALA 14 HB3 0.04 0.01 0.17 -0.04 1.41 1.59 1l1pA12 VAL 15 H 0.05 0.31 0.24 -0.55 8.24 8.30 1l1pA12 VAL 15 HA 0.03 -0.03 0.35 -0.75 4.13 3.72 1l1pA12 VAL 15 HB 0.04 -0.10 0.27 -0.04 2.12 2.29 1l1pA12 VAL 15 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.70 1l1pA12 VAL 15 HG23 0.02 -0.03 0.06 -0.04 0.95 0.96 1l1pA12 GLU 16 H 0.03 0.15 0.12 -0.55 8.60 8.35 1l1pA12 GLU 16 HA 0.02 0.19 0.75 -0.75 4.29 4.49 1l1pA12 GLU 16 HB2 0.03 -0.03 -0.08 -0.04 2.09 1.97 1l1pA12 GLU 16 HB3 0.02 -0.04 0.00 -0.04 1.99 1.94 1l1pA12 GLU 16 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 1l1pA12 GLU 16 HG3 0.02 0.05 -0.26 -0.04 2.34 2.11 1l1pA12 ALA 17 H 0.02 0.12 0.09 -0.55 8.40 8.07 1l1pA12 ALA 17 HA 0.01 0.03 0.35 -0.75 4.34 3.98 1l1pA12 ALA 17 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 1l1pA12 GLU 18 H 0.02 -0.00 -0.14 -0.55 8.60 7.93 1l1pA12 GLU 18 HA 0.03 0.61 1.14 -0.75 4.29 5.31 1l1pA12 GLU 18 HB2 0.02 -0.09 0.19 -0.04 2.09 2.17 1l1pA12 GLU 18 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 1l1pA12 GLU 18 HG2 0.01 0.18 0.06 -0.04 2.34 2.55 1l1pA12 GLU 18 HG3 0.01 -0.19 -0.24 -0.04 2.34 1.88 1l1pA12 ASP 19 H 0.04 0.50 0.02 -0.55 8.40 8.41 1l1pA12 ASP 19 HA 0.08 0.08 0.87 -0.75 4.63 4.91 1l1pA12 ASP 19 HB2 0.04 0.04 0.14 -0.04 2.71 2.88 1l1pA12 ASP 19 HB3 0.05 0.32 0.26 -0.04 2.70 3.29 1l1pA12 ARG 20 H 0.07 0.52 0.33 -0.55 8.46 8.82 1l1pA12 ARG 20 HA 0.04 0.20 1.10 -0.75 4.34 4.93 1l1pA12 ARG 20 HB2 0.31 -0.13 0.10 -0.04 1.90 2.14 1l1pA12 ARG 20 HB3 0.01 0.06 -0.09 -0.04 1.80 1.74 1l1pA12 ARG 20 HG2 0.18 0.17 -0.23 -0.04 1.67 1.75 1l1pA12 ARG 20 HG3 0.51 -0.06 -0.16 -0.04 1.67 1.92 1l1pA12 ARG 20 HD2 0.43 0.02 -0.27 -0.04 3.22 3.36 1l1pA12 ARG 20 HD3 0.12 -0.08 -0.50 -0.04 3.22 2.72 1l1pA12 VAL 21 H -0.02 0.36 0.24 -0.55 8.24 8.27 1l1pA12 VAL 21 HA -0.05 0.23 0.94 -0.75 4.13 4.50 1l1pA12 VAL 21 HB 0.04 -0.10 -0.13 -0.04 2.12 1.90 1l1pA12 VAL 21 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 1l1pA12 VAL 21 HG23 0.05 0.02 -0.12 -0.04 0.95 0.85 1l1pA12 THR 22 H -0.03 0.23 -0.03 -0.55 8.28 7.91 1l1pA12 THR 22 HA -0.07 0.22 0.90 -0.75 4.39 4.68 1l1pA12 THR 22 HB -0.06 -0.30 0.28 -0.04 4.32 4.20 1l1pA12 THR 22 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 1l1pA12 ILE 23 H 0.07 0.83 0.24 -0.55 8.25 8.85 1l1pA12 ILE 23 HA 0.09 0.35 1.03 -0.75 4.18 4.89 1l1pA12 ILE 23 HB 0.26 -0.05 -0.21 -0.04 1.89 1.85 1l1pA12 ILE 23 HG12 0.21 0.02 -0.08 -0.04 1.49 1.60 1l1pA12 ILE 23 HG13 0.47 -0.02 -0.01 -0.04 1.21 1.61 1l1pA12 ILE 23 HG23 0.24 -0.02 -0.33 -0.04 0.93 0.78 1l1pA12 ILE 23 HD13 0.68 -0.03 -0.21 -0.04 0.88 1.28 1l1pA12 ASP 24 H 0.05 0.59 0.31 -0.55 8.40 8.80 1l1pA12 ASP 24 HA -0.08 -0.01 0.73 -0.75 4.63 4.51 1l1pA12 ASP 24 HB2 -0.07 0.03 0.27 -0.04 2.71 2.90 1l1pA12 ASP 24 HB3 -0.04 0.27 0.22 -0.04 2.70 3.12 1l1pA12 PHE 25 H -0.47 0.30 0.24 -0.55 8.34 7.86 1l1pA12 PHE 25 HA -0.05 0.38 1.04 -0.75 4.62 5.24 1l1pA12 PHE 25 HB2 0.03 -0.07 -0.30 -0.04 3.15 2.76 1l1pA12 PHE 25 HB3 0.03 -0.14 -0.29 -0.04 3.06 2.62 1l1pA12 PHE 25 HD2 -0.02 -0.00 -0.46 -0.04 7.28 6.75 1l1pA12 PHE 25 HE2 -0.94 0.17 -0.16 -0.04 7.38 6.41 1l1pA12 PHE 25 HZ -0.89 -0.03 -0.13 -0.04 7.32 6.23 1l1pA12 THR 26 H 0.26 0.40 0.26 -0.55 8.28 8.65 1l1pA12 THR 26 HA 0.10 0.23 0.86 -0.75 4.39 4.83 1l1pA12 THR 26 HB 0.05 -0.03 0.18 -0.04 4.32 4.47 1l1pA12 THR 26 HG23 0.01 0.00 0.04 -0.04 1.22 1.24 1l1pA12 GLY 27 H 0.21 0.64 0.33 -0.55 8.43 9.06 1l1pA12 GLY 27 HA2 0.16 0.04 0.62 -0.51 4.01 4.32 1l1pA12 GLY 27 HA3 0.32 0.17 0.63 -0.51 4.01 4.63 1l1pA12 SER 28 H 0.14 0.18 0.20 -0.55 8.46 8.43 1l1pA12 SER 28 HA 0.23 0.06 0.78 -0.75 4.49 4.81 1l1pA12 SER 28 HB2 0.07 -0.18 -0.44 -0.04 3.95 3.36 1l1pA12 SER 28 HB3 0.09 -0.05 -0.39 -0.04 3.93 3.55 1l1pA12 VAL 29 H 0.09 0.34 -0.02 -0.55 8.24 8.11 1l1pA12 VAL 29 HA -0.03 0.11 1.08 -0.75 4.13 4.54 1l1pA12 VAL 29 HB -0.35 -0.02 -0.06 -0.04 2.12 1.65 1l1pA12 VAL 29 HG13 -0.16 0.05 0.20 -0.04 0.97 1.02 1l1pA12 VAL 29 HG23 -0.18 0.05 -0.15 -0.04 0.95 0.63 1l1pA12 ASP 30 H -0.04 0.17 0.16 -0.55 8.40 8.14 1l1pA12 ASP 30 HA -0.03 0.28 0.79 -0.75 4.63 4.91 1l1pA12 ASP 30 HB2 -0.03 -0.03 0.20 -0.04 2.71 2.80 1l1pA12 ASP 30 HB3 -0.02 0.03 0.28 -0.04 2.70 2.95 1l1pA12 GLY 31 H 0.00 0.22 -0.78 -0.55 8.43 7.32 1l1pA12 GLY 31 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 1l1pA12 GLY 31 HA3 0.01 0.23 0.68 -0.51 4.01 4.42 1l1pA12 GLU 32 H 0.03 -0.02 -0.40 -0.55 8.60 7.66 1l1pA12 GLU 32 HA 0.05 0.22 0.88 -0.75 4.29 4.68 1l1pA12 GLU 32 HB2 0.04 -0.06 -0.03 -0.04 2.09 2.00 1l1pA12 GLU 32 HB3 0.04 0.10 -0.04 -0.04 1.99 2.05 1l1pA12 GLU 32 HG2 0.02 0.06 -0.11 -0.04 2.34 2.27 1l1pA12 GLU 32 HG3 0.02 -0.08 -0.68 -0.04 2.34 1.56 1l1pA12 GLU 33 H 0.07 0.23 0.09 -0.55 8.60 8.45 1l1pA12 GLU 33 HA 0.23 -0.09 0.66 -0.75 4.29 4.34 1l1pA12 GLU 33 HB2 0.05 0.03 0.15 -0.04 2.09 2.28 1l1pA12 GLU 33 HB3 0.08 0.11 0.08 -0.04 1.99 2.22 1l1pA12 GLU 33 HG2 0.11 -0.08 -0.56 -0.04 2.34 1.77 1l1pA12 GLU 33 HG3 0.07 -0.05 0.00 -0.04 2.34 2.32 1l1pA12 PHE 34 H 0.69 0.03 0.23 -0.55 8.34 8.74 1l1pA12 PHE 34 HA 0.00 0.21 0.54 -0.75 4.62 4.62 1l1pA12 PHE 34 HB2 -0.00 0.05 0.22 -0.04 3.15 3.38 1l1pA12 PHE 34 HB3 0.01 0.07 0.16 -0.04 3.06 3.26 1l1pA12 PHE 34 HD2 0.02 0.06 0.10 -0.04 7.28 7.42 1l1pA12 PHE 34 HE2 0.04 0.14 -0.13 -0.04 7.38 7.38 1l1pA12 PHE 34 HZ -0.02 0.06 -0.08 -0.04 7.32 7.24 1l1pA12 GLU 35 H -0.25 0.13 0.16 -0.55 8.60 8.10 1l1pA12 GLU 35 HA -0.22 0.19 0.52 -0.75 4.29 4.02 1l1pA12 GLU 35 HB2 -0.34 -0.07 0.17 -0.04 2.09 1.82 1l1pA12 GLU 35 HB3 -0.19 0.06 0.05 -0.04 1.99 1.87 1l1pA12 GLU 35 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 1l1pA12 GLU 35 HG3 0.07 0.05 0.11 -0.04 2.34 2.53 1l1pA12 GLY 36 H -2.05 0.08 0.00 -0.55 8.43 5.91 1l1pA12 GLY 36 HA2 -0.43 0.22 0.46 -0.51 4.01 3.75 1l1pA12 GLY 36 HA3 -0.55 0.00 0.25 -0.51 4.01 3.20 1l1pA12 GLY 37 H -0.55 0.16 -1.19 -0.55 8.43 6.30 1l1pA12 GLY 37 HA2 0.12 0.24 0.41 -0.51 4.01 4.26 1l1pA12 GLY 37 HA3 -0.01 0.01 0.21 -0.51 4.01 3.72 1l1pA12 LYS 38 H -0.25 0.13 -0.82 -0.55 8.42 6.93 1l1pA12 LYS 38 HA -0.18 0.17 0.93 -0.75 4.32 4.49 1l1pA12 LYS 38 HB2 -0.13 0.01 0.01 -0.04 1.87 1.71 1l1pA12 LYS 38 HB3 -0.08 0.03 -0.12 -0.04 1.79 1.58 1l1pA12 LYS 38 HG2 -0.11 0.01 -0.08 -0.04 1.46 1.24 1l1pA12 LYS 38 HG3 -0.18 0.02 0.14 -0.04 1.46 1.40 1l1pA12 LYS 38 HD2 -0.10 0.01 -0.07 -0.04 1.69 1.50 1l1pA12 LYS 38 HD3 -0.08 -0.00 -0.03 -0.04 1.68 1.53 1l1pA12 LYS 38 HE2 -0.12 0.02 0.03 -0.04 2.99 2.88 1l1pA12 LYS 38 HE3 -0.14 -0.04 -0.09 -0.04 2.99 2.68 1l1pA12 ALA 39 H -0.61 1.21 0.43 -0.55 8.40 8.88 1l1pA12 ALA 39 HA -0.40 0.13 0.89 -0.75 4.34 4.21 1l1pA12 ALA 39 HB3 -1.34 0.01 -0.04 -0.04 1.41 -0.01 1l1pA12 SER 40 H -0.18 0.08 0.12 -0.55 8.46 7.92 1l1pA12 SER 40 HA -0.12 0.21 1.05 -0.75 4.49 4.88 1l1pA12 SER 40 HB2 -0.06 0.04 0.00 -0.04 3.95 3.89 1l1pA12 SER 40 HB3 -0.09 0.07 -0.01 -0.04 3.93 3.85 1l1pA12 ASP 41 H -0.05 0.06 0.09 -0.55 8.40 7.95 1l1pA12 ASP 41 HA -0.01 0.22 0.74 -0.75 4.63 4.82 1l1pA12 ASP 41 HB2 -0.01 -0.01 0.22 -0.04 2.71 2.86 1l1pA12 ASP 41 HB3 -0.03 0.03 0.10 -0.04 2.70 2.76 1l1pA12 PHE 42 H 0.11 0.90 -0.13 -0.55 8.34 8.66 1l1pA12 PHE 42 HA -0.03 0.09 0.77 -0.75 4.62 4.69 1l1pA12 PHE 42 HB2 -0.15 -0.08 -0.04 -0.04 3.15 2.83 1l1pA12 PHE 42 HB3 0.10 -0.01 0.09 -0.04 3.06 3.20 1l1pA12 PHE 42 HD2 0.17 -0.00 -0.10 -0.04 7.28 7.31 1l1pA12 PHE 42 HE2 -0.17 -0.03 -0.11 -0.04 7.38 7.03 1l1pA12 PHE 42 HZ 0.09 -0.05 -0.10 -0.04 7.32 7.22 1l1pA12 VAL 43 H -0.12 0.22 0.12 -0.55 8.24 7.92 1l1pA12 VAL 43 HA -0.17 0.34 0.77 -0.75 4.13 4.32 1l1pA12 VAL 43 HB -0.02 -0.05 0.18 -0.04 2.12 2.18 1l1pA12 VAL 43 HG13 -0.15 0.02 -0.17 -0.04 0.97 0.63 1l1pA12 VAL 43 HG23 -0.12 0.02 -0.05 -0.04 0.95 0.75 1l1pA12 LEU 44 H -0.19 0.51 0.25 -0.55 8.37 8.39 1l1pA12 LEU 44 HA -0.39 0.06 0.64 -0.75 4.35 3.91 1l1pA12 LEU 44 HB2 -0.13 0.06 -0.02 -0.04 1.64 1.51 1l1pA12 LEU 44 HB3 -0.08 0.01 -0.15 -0.04 1.64 1.38 1l1pA12 LEU 44 HG -0.58 0.01 -0.13 -0.04 1.64 0.90 1l1pA12 LEU 44 HD13 -0.16 -0.00 -0.14 -0.04 0.93 0.59 1l1pA12 LEU 44 HD23 -0.26 0.00 -0.04 -0.04 0.89 0.55 1l1pA12 ALA 45 H -0.09 0.09 0.12 -0.55 8.40 7.97 1l1pA12 ALA 45 HA 0.05 0.28 0.97 -0.75 4.34 4.88 1l1pA12 ALA 45 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 1l1pA12 MET 46 H 0.03 0.42 0.04 -0.55 8.47 8.41 1l1pA12 MET 46 HA 0.02 -0.06 0.42 -0.75 4.52 4.14 1l1pA12 MET 46 HB2 0.03 -0.11 0.02 -0.04 2.15 2.05 1l1pA12 MET 46 HB3 0.02 0.13 0.23 -0.04 2.03 2.37 1l1pA12 MET 46 HG2 0.03 -0.12 -0.07 -0.04 2.63 2.43 1l1pA12 MET 46 HG3 0.03 0.10 0.03 -0.04 2.56 2.68 1l1pA12 MET 46 HE3 0.02 -0.06 -0.07 -0.04 2.10 1.95 1l1pA12 GLY 47 H 0.03 0.27 0.39 -0.55 8.43 8.57 1l1pA12 GLY 47 HA2 0.02 -0.14 0.33 -0.51 4.01 3.71 1l1pA12 GLY 47 HA3 0.02 0.35 0.91 -0.51 4.01 4.78 1l1pA12 GLN 48 H 0.04 -0.15 0.11 -0.55 8.47 7.93 1l1pA12 GLN 48 HA 0.01 0.31 0.89 -0.75 4.36 4.82 1l1pA12 GLN 48 HB2 0.03 0.03 -0.09 -0.04 2.15 2.08 1l1pA12 GLN 48 HB3 0.04 -0.17 0.15 -0.04 2.02 2.00 1l1pA12 GLN 48 HG2 0.01 0.09 0.03 -0.04 2.40 2.49 1l1pA12 GLN 48 HG3 0.02 0.02 -0.06 -0.04 2.39 2.33 1l1pA12 GLN 48 HE21 0.04 -0.05 0.00 -0.04 6.97 6.93 1l1pA12 GLN 48 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 1l1pA12 GLY 49 H 0.06 -0.04 0.18 -0.55 8.43 8.08 1l1pA12 GLY 49 HA2 -0.03 0.29 0.84 -0.51 4.01 4.60 1l1pA12 GLY 49 HA3 -0.03 -0.00 0.32 -0.51 4.01 3.79 1l1pA12 ARG 50 H 0.12 -0.06 0.05 -0.55 8.46 8.01 1l1pA12 ARG 50 HA 0.04 0.14 0.29 -0.75 4.34 4.05 1l1pA12 ARG 50 HB2 0.06 0.01 0.09 -0.04 1.90 2.03 1l1pA12 ARG 50 HB3 0.05 0.37 0.16 -0.04 1.80 2.34 1l1pA12 ARG 50 HG2 0.16 0.06 -0.27 -0.04 1.67 1.57 1l1pA12 ARG 50 HG3 0.31 -0.10 0.01 -0.04 1.67 1.85 1l1pA12 ARG 50 HD2 0.30 -0.10 0.00 -0.04 3.22 3.38 1l1pA12 ARG 50 HD3 0.11 -0.03 0.07 -0.04 3.22 3.33 1l1pA12 MET 51 H 0.05 0.09 0.12 -0.55 8.47 8.18 1l1pA12 MET 51 HA 0.05 -0.08 0.43 -0.75 4.52 4.17 1l1pA12 MET 51 HB2 0.04 -0.08 0.22 -0.04 2.15 2.29 1l1pA12 MET 51 HB3 0.03 0.11 0.10 -0.04 2.03 2.23 1l1pA12 MET 51 HG2 0.06 0.11 -0.13 -0.04 2.63 2.64 1l1pA12 MET 51 HG3 0.12 -0.13 -0.03 -0.04 2.56 2.48 1l1pA12 MET 51 HE3 0.01 -0.03 0.09 -0.04 2.10 2.12 1l1pA12 ILE 52 H 0.00 -0.01 0.29 -0.55 8.25 7.98 1l1pA12 ILE 52 HA -0.03 0.23 0.49 -0.75 4.18 4.13 1l1pA12 ILE 52 HB -0.09 -0.11 0.17 -0.04 1.89 1.81 1l1pA12 ILE 52 HG12 -0.24 0.09 0.17 -0.04 1.49 1.47 1l1pA12 ILE 52 HG13 0.04 -0.28 0.14 -0.04 1.21 1.07 1l1pA12 ILE 52 HG23 -0.11 0.12 0.18 -0.04 0.93 1.08 1l1pA12 ILE 52 HD13 -0.35 0.10 -0.01 -0.04 0.88 0.59 1l1pA12 PRO 53 HA -0.03 0.14 0.28 -0.51 4.44 4.33 1l1pA12 PRO 53 HB2 -0.05 0.06 -0.01 -0.04 2.28 2.23 1l1pA12 PRO 53 HB3 -0.03 0.08 0.10 -0.04 2.02 2.12 1l1pA12 PRO 53 HG2 -0.06 0.01 0.05 -0.04 2.03 1.99 1l1pA12 PRO 53 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 1l1pA12 PRO 53 HD2 -0.05 0.06 0.27 -0.04 3.68 3.92 1l1pA12 PRO 53 HD3 -0.03 0.21 0.19 -0.04 3.65 3.99 1l1pA12 GLY 54 H -0.08 -0.03 -0.54 -0.55 8.43 7.23 1l1pA12 GLY 54 HA2 -0.12 0.08 0.56 -0.51 4.01 4.03 1l1pA12 GLY 54 HA3 -0.21 0.27 0.49 -0.51 4.01 4.05 1l1pA12 PHE 55 H 0.01 0.05 -0.04 -0.55 8.34 7.81 1l1pA12 PHE 55 HA 0.11 0.04 0.34 -0.75 4.62 4.36 1l1pA12 PHE 55 HB2 0.02 -0.07 0.08 -0.04 3.15 3.15 1l1pA12 PHE 55 HB3 0.10 0.08 -0.14 -0.04 3.06 3.06 1l1pA12 PHE 55 HD2 0.12 -0.04 -0.06 -0.04 7.28 7.26 1l1pA12 PHE 55 HE2 0.36 0.01 -0.15 -0.04 7.38 7.57 1l1pA12 PHE 55 HZ 0.11 0.05 -0.16 -0.04 7.32 7.28 1l1pA12 GLU 56 H 0.13 0.41 -0.22 -0.55 8.60 8.37 1l1pA12 GLU 56 HA 0.05 0.06 0.03 -0.75 4.29 3.67 1l1pA12 GLU 56 HB2 0.04 0.01 -0.21 -0.04 2.09 1.89 1l1pA12 GLU 56 HB3 0.00 -0.01 -0.23 -0.04 1.99 1.71 1l1pA12 GLU 56 HG2 0.00 0.00 -0.04 -0.04 2.34 2.27 1l1pA12 GLU 56 HG3 0.01 0.02 -0.10 -0.04 2.34 2.22 1l1pA12 ASP 57 H -0.01 0.04 -1.29 -0.55 8.40 6.59 1l1pA12 ASP 57 HA -0.09 0.05 0.39 -0.75 4.63 4.22 1l1pA12 ASP 57 HB2 -0.06 0.29 0.28 -0.04 2.71 3.17 1l1pA12 ASP 57 HB3 -0.10 -0.14 0.10 -0.04 2.70 2.52 1l1pA12 GLY 58 H -0.13 0.28 0.05 -0.55 8.43 8.09 1l1pA12 GLY 58 HA2 -0.68 0.11 0.50 -0.51 4.01 3.44 1l1pA12 GLY 58 HA3 -1.22 -0.02 0.25 -0.51 4.01 2.51 1l1pA12 ILE 59 H 0.10 0.32 -0.03 -0.55 8.25 8.08 1l1pA12 ILE 59 HA 0.25 -0.02 0.32 -0.75 4.18 3.97 1l1pA12 ILE 59 HB 0.31 0.09 -0.09 -0.04 1.89 2.16 1l1pA12 ILE 59 HG12 0.61 -0.02 -0.13 -0.04 1.49 1.91 1l1pA12 ILE 59 HG13 0.79 -0.04 -0.18 -0.04 1.21 1.74 1l1pA12 ILE 59 HG23 0.19 -0.02 -0.12 -0.04 0.93 0.94 1l1pA12 ILE 59 HD13 0.58 0.01 0.01 -0.04 0.88 1.44 1l1pA12 LYS 60 H -0.12 0.42 -1.55 -0.55 8.42 6.61 1l1pA12 LYS 60 HA -0.04 0.11 0.22 -0.75 4.32 3.86 1l1pA12 LYS 60 HB2 -0.19 -0.08 -0.18 -0.04 1.87 1.38 1l1pA12 LYS 60 HB3 -0.18 0.18 0.04 -0.04 1.79 1.79 1l1pA12 LYS 60 HG2 -0.33 0.34 0.01 -0.04 1.46 1.45 1l1pA12 LYS 60 HG3 -0.42 -0.38 0.09 -0.04 1.46 0.71 1l1pA12 LYS 60 HD2 -1.97 -0.13 0.01 -0.04 1.69 -0.44 1l1pA12 LYS 60 HD3 -0.46 0.01 0.02 -0.04 1.68 1.20 1l1pA12 LYS 60 HE2 -0.38 0.10 0.17 -0.04 2.99 2.84 1l1pA12 LYS 60 HE3 -0.45 -0.12 0.03 -0.04 2.99 2.41 1l1pA12 GLY 61 H 0.06 0.01 -0.13 -0.55 8.43 7.83 1l1pA12 GLY 61 HA2 0.10 -0.04 0.12 -0.51 4.01 3.68 1l1pA12 GLY 61 HA3 0.06 0.23 0.77 -0.51 4.01 4.55 1l1pA12 HIS 62 H 0.34 -0.06 0.13 -0.55 8.41 8.26 1l1pA12 HIS 62 HA 0.01 0.20 0.93 -0.75 4.63 5.02 1l1pA12 HIS 62 HB2 -0.00 0.05 0.08 -0.04 3.26 3.35 1l1pA12 HIS 62 HB3 -0.01 0.04 -0.13 -0.04 3.20 3.07 1l1pA12 HIS 62 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.89 1l1pA12 HIS 62 HE1 -0.10 0.02 0.05 -0.04 7.75 7.67 1l1pA12 LYS 63 H 0.20 -0.09 0.05 -0.55 8.42 8.03 1l1pA12 LYS 63 HA -0.12 0.29 0.90 -0.75 4.32 4.64 1l1pA12 LYS 63 HB2 0.00 -0.08 0.15 -0.04 1.87 1.91 1l1pA12 LYS 63 HB3 -0.02 0.05 -0.02 -0.04 1.79 1.76 1l1pA12 LYS 63 HG2 -0.82 0.03 -0.29 -0.04 1.46 0.35 1l1pA12 LYS 63 HG3 -0.41 -0.00 -0.03 -0.04 1.46 0.98 1l1pA12 LYS 63 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.51 1l1pA12 LYS 63 HD3 -0.09 0.05 -0.08 -0.04 1.68 1.52 1l1pA12 LYS 63 HE2 -0.18 0.08 -0.01 -0.04 2.99 2.84 1l1pA12 LYS 63 HE3 -0.20 -0.02 -0.04 -0.04 2.99 2.69 1l1pA12 ALA 64 H 0.00 0.25 -0.15 -0.55 8.40 7.95 1l1pA12 ALA 64 HA 0.04 0.19 0.43 -0.75 4.34 4.25 1l1pA12 ALA 64 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1l1pA12 GLY 65 H 0.06 -0.01 -0.25 -0.55 8.43 7.68 1l1pA12 GLY 65 HA2 0.02 0.14 0.53 -0.51 4.01 4.19 1l1pA12 GLY 65 HA3 0.02 0.09 0.85 -0.51 4.01 4.46 1l1pA12 GLU 66 H 0.10 0.02 0.17 -0.55 8.60 8.35 1l1pA12 GLU 66 HA 0.08 0.19 0.76 -0.75 4.29 4.56 1l1pA12 GLU 66 HB2 0.17 0.19 0.15 -0.04 2.09 2.56 1l1pA12 GLU 66 HB3 0.44 -0.15 0.00 -0.04 1.99 2.24 1l1pA12 GLU 66 HG2 0.15 -0.06 0.10 -0.04 2.34 2.49 1l1pA12 GLU 66 HG3 0.05 0.04 -0.01 -0.04 2.34 2.38 1l1pA12 GLU 67 H 0.12 0.19 0.12 -0.55 8.60 8.48 1l1pA12 GLU 67 HA -0.14 0.19 1.09 -0.75 4.29 4.68 1l1pA12 GLU 67 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 1l1pA12 GLU 67 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 1l1pA12 GLU 67 HG2 0.04 -0.07 0.17 -0.04 2.34 2.44 1l1pA12 GLU 67 HG3 0.03 -0.01 0.16 -0.04 2.34 2.48 1l1pA12 PHE 68 H -0.69 0.72 0.37 -0.55 8.34 8.18 1l1pA12 PHE 68 HA 0.04 0.19 0.92 -0.75 4.62 5.01 1l1pA12 PHE 68 HB2 0.05 -0.01 0.06 -0.04 3.15 3.21 1l1pA12 PHE 68 HB3 0.06 0.04 -0.07 -0.04 3.06 3.05 1l1pA12 PHE 68 HD2 0.07 -0.01 -0.31 -0.04 7.28 6.99 1l1pA12 PHE 68 HE2 0.12 -0.04 -0.14 -0.04 7.38 7.27 1l1pA12 PHE 68 HZ 0.17 -0.01 -0.39 -0.04 7.32 7.04 1l1pA12 THR 69 H 0.22 0.21 0.18 -0.55 8.28 8.35 1l1pA12 THR 69 HA 0.09 0.02 1.23 -0.75 4.39 4.97 1l1pA12 THR 69 HB 0.06 -0.01 0.19 -0.04 4.32 4.52 1l1pA12 THR 69 HG23 0.03 0.01 -0.06 -0.04 1.22 1.15 1l1pA12 ILE 70 H 0.09 0.26 0.27 -0.55 8.25 8.32 1l1pA12 ILE 70 HA -0.01 0.20 0.96 -0.75 4.18 4.58 1l1pA12 ILE 70 HB -0.05 0.05 0.19 -0.04 1.89 2.04 1l1pA12 ILE 70 HG12 -0.20 0.01 -0.57 -0.04 1.49 0.69 1l1pA12 ILE 70 HG13 0.00 0.15 -0.22 -0.04 1.21 1.10 1l1pA12 ILE 70 HG23 0.12 -0.06 -0.26 -0.04 0.93 0.69 1l1pA12 ILE 70 HD13 0.27 -0.02 -0.13 -0.04 0.88 0.96 1l1pA12 ASP 71 H -0.13 0.16 0.21 -0.55 8.40 8.09 1l1pA12 ASP 71 HA -0.32 0.10 0.93 -0.75 4.63 4.58 1l1pA12 ASP 71 HB2 -0.13 0.02 0.08 -0.04 2.71 2.64 1l1pA12 ASP 71 HB3 -0.15 -0.04 0.05 -0.04 2.70 2.53 1l1pA12 VAL 72 H -0.54 0.64 0.28 -0.55 8.24 8.07 1l1pA12 VAL 72 HA -0.32 -0.03 0.76 -0.75 4.13 3.79 1l1pA12 VAL 72 HB -1.24 0.04 -0.14 -0.04 2.12 0.74 1l1pA12 VAL 72 HG13 0.21 -0.00 -0.22 -0.04 0.97 0.91 1l1pA12 VAL 72 HG23 -1.13 -0.03 -0.37 -0.04 0.95 -0.62 1l1pA12 THR 73 H -0.14 0.16 0.12 -0.55 8.28 7.86 1l1pA12 THR 73 HA 0.08 0.24 0.86 -0.75 4.39 4.82 1l1pA12 THR 73 HB -0.06 -0.04 0.01 -0.04 4.32 4.20 1l1pA12 THR 73 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 1l1pA12 PHE 74 H 0.43 0.25 -0.16 -0.55 8.34 8.31 1l1pA12 PHE 74 HA -0.02 0.15 0.71 -0.75 4.62 4.71 1l1pA12 PHE 74 HB2 0.00 -0.25 0.21 -0.04 3.15 3.07 1l1pA12 PHE 74 HB3 -0.03 -0.04 0.11 -0.04 3.06 3.06 1l1pA12 PHE 74 HD2 -0.80 0.01 -0.05 -0.04 7.28 6.40 1l1pA12 PHE 74 HE2 -0.18 0.02 -0.09 -0.04 7.38 7.09 1l1pA12 PHE 74 HZ 0.24 0.02 -0.08 -0.04 7.32 7.46 1l1pA12 PRO 75 HA 0.08 0.18 0.40 -0.51 4.44 4.59 1l1pA12 PRO 75 HB2 0.04 -0.16 0.16 -0.04 2.28 2.29 1l1pA12 PRO 75 HB3 0.04 0.15 0.17 -0.04 2.02 2.33 1l1pA12 PRO 75 HG2 0.18 -0.19 0.09 -0.04 2.03 2.07 1l1pA12 PRO 75 HG3 0.07 0.18 0.12 -0.04 2.03 2.36 1l1pA12 PRO 75 HD2 0.09 0.02 0.29 -0.04 3.68 4.03 1l1pA12 PRO 75 HD3 -0.02 0.29 0.31 -0.04 3.65 4.19 1l1pA12 GLU 76 H 0.00 0.20 0.17 -0.55 8.60 8.43 1l1pA12 GLU 76 HA -0.47 0.15 0.49 -0.75 4.29 3.71 1l1pA12 GLU 76 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 1l1pA12 GLU 76 HB3 -0.12 0.05 -0.02 -0.04 1.99 1.86 1l1pA12 GLU 76 HG2 -0.17 0.04 0.07 -0.04 2.34 2.24 1l1pA12 GLU 76 HG3 0.06 0.02 0.06 -0.04 2.34 2.44 1l1pA12 GLU 77 H -0.03 -0.07 -0.27 -0.55 8.60 7.68 1l1pA12 GLU 77 HA -0.08 0.23 0.58 -0.75 4.29 4.26 1l1pA12 GLU 77 HB2 -0.00 0.09 -0.02 -0.04 2.09 2.11 1l1pA12 GLU 77 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1l1pA12 GLU 77 HG2 0.05 -0.25 0.05 -0.04 2.34 2.15 1l1pA12 GLU 77 HG3 0.04 0.09 -0.04 -0.04 2.34 2.38 1l1pA12 TYR 78 H 0.19 -0.05 -0.27 -0.55 8.29 7.60 1l1pA12 TYR 78 HA 0.11 0.12 0.34 -0.75 4.56 4.38 1l1pA12 TYR 78 HB2 0.16 0.01 0.11 -0.04 3.06 3.29 1l1pA12 TYR 78 HB3 0.36 -0.16 0.12 -0.04 2.98 3.26 1l1pA12 TYR 78 HD2 0.19 -0.04 -0.19 -0.04 7.15 7.06 1l1pA12 TYR 78 HE2 0.18 -0.08 -0.07 -0.04 6.85 6.84 1l1pA12 HIS 79 H 0.56 0.15 -0.07 -0.55 8.41 8.51 1l1pA12 HIS 79 HA 0.17 -0.28 0.38 -0.75 4.63 4.15 1l1pA12 HIS 79 HB2 0.10 0.18 -0.39 -0.04 3.26 3.11 1l1pA12 HIS 79 HB3 0.08 0.02 0.03 -0.04 3.20 3.29 1l1pA12 HIS 79 HD2 0.14 -0.11 0.09 -0.04 6.97 7.05 1l1pA12 HIS 79 HE1 0.04 -0.02 0.00 -0.04 7.75 7.73 1l1pA12 ALA 80 H 0.35 -0.08 -0.06 -0.55 8.40 8.07 1l1pA12 ALA 80 HA 0.16 0.30 0.66 -0.75 4.34 4.71 1l1pA12 ALA 80 HB3 0.31 -0.02 0.01 -0.04 1.41 1.67 1l1pA12 GLU 81 H 0.09 0.23 0.17 -0.55 8.60 8.54 1l1pA12 GLU 81 HA 0.04 0.14 0.32 -0.75 4.29 4.04 1l1pA12 GLU 81 HB2 0.05 0.00 0.17 -0.04 2.09 2.27 1l1pA12 GLU 81 HB3 0.04 0.02 -0.04 -0.04 1.99 1.97 1l1pA12 GLU 81 HG2 0.03 0.03 0.09 -0.04 2.34 2.45 1l1pA12 GLU 81 HG3 0.03 0.03 0.07 -0.04 2.34 2.44 1l1pA12 ASN 82 H 0.07 -0.08 -0.45 -0.55 8.53 7.53 1l1pA12 ASN 82 HA 0.04 0.25 0.78 -0.75 4.76 5.08 1l1pA12 ASN 82 HB2 0.05 0.02 -0.03 -0.04 2.88 2.89 1l1pA12 ASN 82 HB3 0.05 0.05 -0.01 -0.04 2.79 2.84 1l1pA12 ASN 82 HD21 0.13 0.01 -0.02 -0.04 7.03 7.11 1l1pA12 ASN 82 HD22 0.08 0.05 -0.02 -0.04 7.74 7.82 1l1pA12 LEU 83 H 0.03 -0.05 -0.08 -0.55 8.37 7.73 1l1pA12 LEU 83 HA 0.03 0.28 0.76 -0.75 4.35 4.67 1l1pA12 LEU 83 HB2 -0.04 0.01 0.10 -0.04 1.64 1.68 1l1pA12 LEU 83 HB3 0.04 0.01 -0.20 -0.04 1.64 1.44 1l1pA12 LEU 83 HG -0.38 0.03 -0.07 -0.04 1.64 1.18 1l1pA12 LEU 83 HD13 -0.15 -0.06 -0.17 -0.04 0.93 0.51 1l1pA12 LEU 83 HD23 -1.85 -0.02 -0.03 -0.04 0.89 -1.05 1l1pA12 LYS 84 H 0.01 0.64 0.00 -0.55 8.42 8.52 1l1pA12 LYS 84 HA 0.13 -0.53 0.44 -0.75 4.32 3.61 1l1pA12 LYS 84 HB2 -0.25 0.02 -0.12 -0.04 1.87 1.49 1l1pA12 LYS 84 HB3 0.04 0.14 -0.48 -0.04 1.79 1.45 1l1pA12 LYS 84 HG2 -0.04 0.12 -0.14 -0.04 1.46 1.35 1l1pA12 LYS 84 HG3 -0.12 -0.03 -0.10 -0.04 1.46 1.16 1l1pA12 LYS 84 HD2 -0.34 -0.01 -0.14 -0.04 1.69 1.16 1l1pA12 LYS 84 HD3 -0.07 0.03 -0.13 -0.04 1.68 1.47 1l1pA12 LYS 84 HE2 -0.07 -0.00 -0.06 -0.04 2.99 2.82 1l1pA12 LYS 84 HE3 -0.06 0.02 -0.08 -0.04 2.99 2.84 1l1pA12 GLY 85 H 0.29 -0.11 0.20 -0.55 8.43 8.25 1l1pA12 GLY 85 HA2 0.26 0.25 0.33 -0.51 4.01 4.33 1l1pA12 GLY 85 HA3 0.07 0.05 0.39 -0.51 4.01 4.01 1l1pA12 LYS 86 H -0.03 0.00 0.01 -0.55 8.42 7.85 1l1pA12 LYS 86 HA -0.14 0.22 0.81 -0.75 4.32 4.45 1l1pA12 LYS 86 HB2 -0.25 0.42 0.11 -0.04 1.87 2.10 1l1pA12 LYS 86 HB3 -0.17 -0.14 0.19 -0.04 1.79 1.63 1l1pA12 LYS 86 HG2 -0.90 -0.10 -0.02 -0.04 1.46 0.40 1l1pA12 LYS 86 HG3 -0.54 -0.02 -0.14 -0.04 1.46 0.72 1l1pA12 LYS 86 HD2 -0.67 -0.08 -0.01 -0.04 1.69 0.88 1l1pA12 LYS 86 HD3 -0.27 0.16 -0.07 -0.04 1.68 1.46 1l1pA12 LYS 86 HE2 -0.09 -0.10 0.05 -0.04 2.99 2.81 1l1pA12 LYS 86 HE3 -0.09 -0.07 0.03 -0.04 2.99 2.81 1l1pA12 ALA 87 H -0.04 0.36 0.03 -0.55 8.40 8.20 1l1pA12 ALA 87 HA -0.00 -0.08 0.73 -0.75 4.34 4.23 1l1pA12 ALA 87 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 1l1pA12 ALA 88 H -0.10 0.52 0.57 -0.55 8.40 8.84 1l1pA12 ALA 88 HA -0.10 0.23 1.09 -0.75 4.34 4.80 1l1pA12 ALA 88 HB3 0.05 0.00 -0.12 -0.04 1.41 1.30 1l1pA12 LYS 89 H -0.10 0.95 0.45 -0.55 8.42 9.17 1l1pA12 LYS 89 HA -0.50 -0.04 1.00 -0.75 4.32 4.02 1l1pA12 LYS 89 HB2 -0.07 0.01 0.09 -0.04 1.87 1.85 1l1pA12 LYS 89 HB3 -0.09 0.02 -0.02 -0.04 1.79 1.66 1l1pA12 LYS 89 HG2 -0.09 -0.00 -0.04 -0.04 1.46 1.29 1l1pA12 LYS 89 HG3 -0.18 -0.05 0.08 -0.04 1.46 1.27 1l1pA12 LYS 89 HD2 -0.09 -0.02 -0.12 -0.04 1.69 1.42 1l1pA12 LYS 89 HD3 -0.14 -0.02 -0.63 -0.04 1.68 0.85 1l1pA12 LYS 89 HE2 -0.05 0.02 -0.07 -0.04 2.99 2.84 1l1pA12 LYS 89 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.80 1l1pA12 PHE 90 H -0.35 0.51 0.32 -0.55 8.34 8.28 1l1pA12 PHE 90 HA -0.02 0.17 0.73 -0.75 4.62 4.74 1l1pA12 PHE 90 HB2 -0.41 -0.04 -0.27 -0.04 3.15 2.39 1l1pA12 PHE 90 HB3 -0.28 -0.03 -0.20 -0.04 3.06 2.51 1l1pA12 PHE 90 HD2 -0.44 0.15 -0.40 -0.04 7.28 6.56 1l1pA12 PHE 90 HE2 -0.05 -0.05 -0.25 -0.04 7.38 6.98 1l1pA12 PHE 90 HZ 0.13 0.00 -0.18 -0.04 7.32 7.23 1l1pA12 ALA 91 H 0.20 0.23 -0.01 -0.55 8.40 8.28 1l1pA12 ALA 91 HA 0.05 0.01 1.17 -0.75 4.34 4.82 1l1pA12 ALA 91 HB3 0.05 0.05 0.16 -0.04 1.41 1.62 1l1pA12 ILE 92 H -0.07 0.09 0.26 -0.55 8.25 7.98 1l1pA12 ILE 92 HA 0.09 0.20 0.92 -0.75 4.18 4.63 1l1pA12 ILE 92 HB -0.47 -0.05 -0.09 -0.04 1.89 1.24 1l1pA12 ILE 92 HG12 0.16 -0.02 -0.35 -0.04 1.49 1.24 1l1pA12 ILE 92 HG13 0.11 -0.00 -0.22 -0.04 1.21 1.06 1l1pA12 ILE 92 HG23 0.18 0.00 -0.29 -0.04 0.93 0.79 1l1pA12 ILE 92 HD13 0.36 -0.00 -0.22 -0.04 0.88 0.98 1l1pA12 ASN 93 H -0.08 0.29 0.19 -0.55 8.53 8.38 1l1pA12 ASN 93 HA -0.31 0.00 1.06 -0.75 4.76 4.76 1l1pA12 ASN 93 HB2 -0.05 0.04 0.33 -0.04 2.88 3.15 1l1pA12 ASN 93 HB3 -0.04 0.12 0.18 -0.04 2.79 3.01 1l1pA12 ASN 93 HD21 -0.03 -0.00 0.01 -0.04 7.03 6.96 1l1pA12 ASN 93 HD22 -0.03 -0.05 -0.02 -0.04 7.74 7.61 1l1pA12 LEU 94 H 0.06 0.03 0.01 -0.55 8.37 7.92 1l1pA12 LEU 94 HA 0.18 0.02 0.45 -0.75 4.35 4.25 1l1pA12 LEU 94 HB2 0.61 -0.02 0.06 -0.04 1.64 2.25 1l1pA12 LEU 94 HB3 0.24 0.15 0.22 -0.04 1.64 2.21 1l1pA12 LEU 94 HG 0.13 0.06 -0.11 -0.04 1.64 1.68 1l1pA12 LEU 94 HD13 0.22 -0.01 -0.16 -0.04 0.93 0.94 1l1pA12 LEU 94 HD23 0.20 -0.01 -0.13 -0.04 0.89 0.91 1l1pA12 LYS 95 H 0.08 0.13 0.12 -0.55 8.42 8.20 1l1pA12 LYS 95 HA 0.03 0.09 0.75 -0.75 4.32 4.43 1l1pA12 LYS 95 HB2 0.01 0.27 0.20 -0.04 1.87 2.30 1l1pA12 LYS 95 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.86 1l1pA12 LYS 95 HG2 0.01 0.07 0.12 -0.04 1.46 1.62 1l1pA12 LYS 95 HG3 0.02 0.13 -0.30 -0.04 1.46 1.27 1l1pA12 LYS 95 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1l1pA12 LYS 95 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.54 1l1pA12 LYS 95 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 1l1pA12 LYS 95 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1l1pA12 LYS 96 H -0.03 0.20 0.19 -0.55 8.42 8.23 1l1pA12 LYS 96 HA -0.03 0.13 0.51 -0.75 4.32 4.18 1l1pA12 LYS 96 HB2 -0.08 -0.03 0.20 -0.04 1.87 1.92 1l1pA12 LYS 96 HB3 -0.12 0.03 0.05 -0.04 1.79 1.71 1l1pA12 LYS 96 HG2 -0.08 0.04 -0.03 -0.04 1.46 1.35 1l1pA12 LYS 96 HG3 -0.04 0.05 -0.01 -0.04 1.46 1.42 1l1pA12 LYS 96 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1l1pA12 LYS 96 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 1l1pA12 LYS 96 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1l1pA12 LYS 96 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 1l1pA12 VAL 97 H -0.01 0.31 0.19 -0.55 8.24 8.19 1l1pA12 VAL 97 HA -0.02 0.06 0.88 -0.75 4.13 4.30 1l1pA12 VAL 97 HB 0.05 -0.16 -0.14 -0.04 2.12 1.83 1l1pA12 VAL 97 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 1l1pA12 VAL 97 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 1l1pA12 GLU 98 H -0.04 0.38 0.08 -0.55 8.60 8.48 1l1pA12 GLU 98 HA 0.01 0.32 0.65 -0.75 4.29 4.51 1l1pA12 GLU 98 HB2 -0.04 -0.06 -0.14 -0.04 2.09 1.80 1l1pA12 GLU 98 HB3 0.01 0.03 -0.33 -0.04 1.99 1.66 1l1pA12 GLU 98 HG2 -0.01 0.06 -0.16 -0.04 2.34 2.18 1l1pA12 GLU 98 HG3 -0.04 -0.22 -0.81 -0.04 2.34 1.23 1l1pA12 GLU 99 H 0.04 0.08 0.00 -0.55 8.60 8.17 1l1pA12 GLU 99 HA 0.06 0.08 0.75 -0.75 4.29 4.42 1l1pA12 GLU 99 HB2 0.04 0.06 0.04 -0.04 2.09 2.19 1l1pA12 GLU 99 HB3 0.04 -0.12 0.26 -0.04 1.99 2.14 1l1pA12 GLU 99 HG2 0.04 0.04 -0.11 -0.04 2.34 2.28 1l1pA12 GLU 99 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.26 1l1pA12 ARG 100 H 0.14 0.11 0.21 -0.55 8.46 8.37 1l1pA12 ARG 100 HA 0.30 -0.13 0.33 -0.75 4.34 4.09 1l1pA12 ARG 100 HB2 0.35 -0.07 0.05 -0.04 1.90 2.18 1l1pA12 ARG 100 HB3 0.63 0.04 0.09 -0.04 1.80 2.52 1l1pA12 ARG 100 HG2 0.24 -0.07 -0.31 -0.04 1.67 1.49 1l1pA12 ARG 100 HG3 0.13 0.19 0.03 -0.04 1.67 1.98 1l1pA12 ARG 100 HD2 0.09 -0.06 -0.11 -0.04 3.22 3.09 1l1pA12 ARG 100 HD3 0.11 0.04 -0.20 -0.04 3.22 3.13 1l1pA12 GLU 101 H 0.09 -0.09 -0.01 -0.55 8.60 8.05 1l1pA12 GLU 101 HA -0.00 0.09 0.37 -0.75 4.29 3.99 1l1pA12 GLU 101 HB2 0.04 0.25 -0.23 -0.04 2.09 2.11 1l1pA12 GLU 101 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1l1pA12 GLU 101 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 1l1pA12 GLU 101 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1l1pA12 LEU 102 H -0.12 0.06 0.08 -0.55 8.37 7.85 1l1pA12 LEU 102 HA -0.08 0.10 0.45 -0.75 4.35 4.06 1l1pA12 LEU 102 HB2 -0.23 -0.04 0.06 -0.04 1.64 1.39 1l1pA12 LEU 102 HB3 -0.18 0.15 0.08 -0.04 1.64 1.66 1l1pA12 LEU 102 HG -0.26 0.07 0.03 -0.04 1.64 1.43 1l1pA12 LEU 102 HD13 -0.40 -0.04 0.05 -0.04 0.93 0.49 1l1pA12 LEU 102 HD23 -0.67 0.03 0.09 -0.04 0.89 0.30 1l1pA12 PRO 103 HA -0.04 0.07 0.49 -0.51 4.44 4.46 1l1pA12 PRO 103 HB2 -0.03 0.06 -0.07 -0.04 2.28 2.20 1l1pA12 PRO 103 HB3 -0.03 0.03 0.07 -0.04 2.02 2.06 1l1pA12 PRO 103 HG2 -0.06 0.01 0.09 -0.04 2.03 2.03 1l1pA12 PRO 103 HG3 -0.04 0.04 0.05 -0.04 2.03 2.05 1l1pA12 PRO 103 HD2 -0.10 0.06 0.18 -0.04 3.68 3.77 1l1pA12 PRO 103 HD3 -0.06 0.14 0.15 -0.04 3.65 3.84 1l1pA12 GLU 104 H -0.03 0.14 0.17 -0.55 8.60 8.33 1l1pA12 GLU 104 HA -0.05 0.08 0.69 -0.75 4.29 4.26 1l1pA12 GLU 104 HB2 -0.03 0.03 0.08 -0.04 2.09 2.12 1l1pA12 GLU 104 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 1l1pA12 GLU 104 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.24 1l1pA12 GLU 104 HG3 -0.03 0.19 -0.01 -0.04 2.34 2.45 1l1pA12 LEU 105 H -0.03 0.11 0.17 -0.55 8.37 8.07 1l1pA12 LEU 105 HA -0.02 0.21 0.80 -0.75 4.35 4.58 1l1pA12 LEU 105 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 1l1pA12 LEU 105 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 1l1pA12 LEU 105 HG -0.03 0.04 -0.21 -0.04 1.64 1.40 1l1pA12 LEU 105 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1l1pA12 LEU 105 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 1l1pA12 THR 106 H -0.02 0.23 0.05 -0.55 8.28 8.00 1l1pA12 THR 106 HA -0.01 0.17 0.42 -0.75 4.39 4.21 1l1pA12 THR 106 HB -0.01 -0.00 -0.04 -0.04 4.32 4.23 1l1pA12 THR 106 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20