============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 1 1.040 3.707 -0.113 1.192 -99.200 -91.000 TRP6 1 1.020 4.781 -2.202 1.412 -99.200 -91.000 PHE 2 1.000 1.650 -8.355 -1.608 -99.200 -91.000 PHE 3 1.000 -1.927 -3.702 -6.295 -99.200 -91.000 HIS 20 0.900 0.312 11.226 -5.307 -99.200 -91.000 PHE 24 1.000 5.920 2.571 -1.956 -99.200 -91.000 PHE 36 1.000 7.313 -9.790 -0.438 -99.200 -91.000 PHE 42 1.000 12.576 6.377 -10.822 -99.200 -91.000 HIS 48 0.900 11.334 -3.472 -13.278 -99.200 -91.000 PHE 49 1.000 15.093 0.349 -7.532 -99.200 -91.000 TYR 59 0.840 11.949 -8.992 2.716 -99.200 -91.000 PHE 60 1.000 19.355 -9.802 2.239 -99.200 -91.000 TRP 62 1.040 19.780 0.178 -4.620 -99.200 -91.000 TRP6 62 1.020 21.375 -0.170 -6.322 -99.200 -91.000 PHE 66 1.000 15.601 -1.108 6.664 -99.200 -91.000 TYR 75 0.840 18.093 3.336 3.444 -99.200 -91.000 HIS 76 0.900 14.049 4.856 -2.739 -99.200 -91.000 PHE 88 1.000 13.665 11.732 -0.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0nA12 TRP 60 H -0.22 0.10 0.17 -0.55 7.97 7.46 1x0nA12 TRP 60 HA 0.01 0.03 0.14 -0.75 4.62 4.05 1x0nA12 TRP 60 HB2 -0.10 -0.05 0.13 -0.04 3.23 3.17 1x0nA12 TRP 60 HB3 -0.23 0.02 0.11 -0.04 3.23 3.10 1x0nA12 TRP 60 HD1 0.24 0.04 0.02 -0.04 7.22 7.48 1x0nA12 TRP 60 HE1 0.12 0.01 -0.02 -0.04 10.20 10.27 1x0nA12 TRP 60 HE3 0.25 0.04 -0.69 -0.04 7.59 7.15 1x0nA12 TRP 60 HZ2 -0.03 -0.08 -0.04 -0.04 7.44 7.25 1x0nA12 TRP 60 HZ3 -0.04 -0.01 -0.11 -0.04 7.13 6.93 1x0nA12 TRP 60 HH2 -0.16 -0.17 -0.12 -0.04 7.19 6.70 1x0nA12 PHE 61 H 0.02 0.03 0.13 -0.55 8.34 7.97 1x0nA12 PHE 61 HA 0.46 0.30 1.02 -0.75 4.62 5.64 1x0nA12 PHE 61 HB2 0.30 -0.04 0.01 -0.04 3.15 3.38 1x0nA12 PHE 61 HB3 -0.14 -0.05 0.09 -0.04 3.06 2.92 1x0nA12 PHE 61 HD2 0.16 0.08 -0.04 -0.04 7.28 7.44 1x0nA12 PHE 61 HE2 0.10 -0.01 -0.12 -0.04 7.38 7.31 1x0nA12 PHE 61 HZ 0.06 -0.04 -0.15 -0.04 7.32 7.15 1x0nA12 PHE 62 H 0.22 0.71 0.37 -0.55 8.34 9.09 1x0nA12 PHE 62 HA -0.55 0.16 0.87 -0.75 4.62 4.34 1x0nA12 PHE 62 HB2 -0.04 0.03 -0.13 -0.04 3.15 2.97 1x0nA12 PHE 62 HB3 -0.12 0.00 -0.21 -0.04 3.06 2.70 1x0nA12 PHE 62 HD2 -0.05 -0.01 -0.33 -0.04 7.28 6.85 1x0nA12 PHE 62 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.19 1x0nA12 PHE 62 HZ -0.05 0.02 -0.05 -0.04 7.32 7.20 1x0nA12 GLY 63 H -0.36 0.22 0.10 -0.55 8.43 7.84 1x0nA12 GLY 63 HA2 0.05 0.04 0.85 -0.51 4.01 4.44 1x0nA12 GLY 63 HA3 -0.08 0.06 0.31 -0.51 4.01 3.79 1x0nA12 LYS 64 H 0.09 0.15 0.18 -0.55 8.42 8.27 1x0nA12 LYS 64 HA 0.05 0.06 0.40 -0.75 4.32 4.07 1x0nA12 LYS 64 HB2 0.03 0.13 0.07 -0.04 1.87 2.05 1x0nA12 LYS 64 HB3 0.03 -0.03 0.07 -0.04 1.79 1.81 1x0nA12 LYS 64 HG2 0.04 -0.12 -0.16 -0.04 1.46 1.18 1x0nA12 LYS 64 HG3 0.02 0.03 -0.05 -0.04 1.46 1.43 1x0nA12 LYS 64 HD2 0.02 0.06 0.01 -0.04 1.69 1.74 1x0nA12 LYS 64 HD3 0.03 -0.08 0.03 -0.04 1.68 1.61 1x0nA12 LYS 64 HE2 0.04 0.14 -0.69 -0.04 2.99 2.44 1x0nA12 LYS 64 HE3 0.07 -0.17 -0.01 -0.04 2.99 2.84 1x0nA12 ILE 65 H 0.06 0.16 -0.02 -0.55 8.25 7.90 1x0nA12 ILE 65 HA 0.03 0.25 0.80 -0.75 4.18 4.50 1x0nA12 ILE 65 HB -0.04 -0.02 -0.12 -0.04 1.89 1.66 1x0nA12 ILE 65 HG12 0.06 0.03 -0.23 -0.04 1.49 1.31 1x0nA12 ILE 65 HG13 0.07 -0.09 -0.03 -0.04 1.21 1.12 1x0nA12 ILE 65 HG23 0.14 0.04 -0.41 -0.04 0.93 0.66 1x0nA12 ILE 65 HD13 -0.01 0.00 -0.26 -0.04 0.88 0.58 1x0nA12 PRO 66 HA 0.01 0.09 0.46 -0.51 4.44 4.49 1x0nA12 PRO 66 HB2 0.00 -0.08 0.03 -0.04 2.28 2.19 1x0nA12 PRO 66 HB3 0.01 0.11 0.10 -0.04 2.02 2.20 1x0nA12 PRO 66 HG2 -0.01 -0.17 0.13 -0.04 2.03 1.94 1x0nA12 PRO 66 HG3 0.00 0.15 0.08 -0.04 2.03 2.22 1x0nA12 PRO 66 HD2 -0.00 0.14 0.23 -0.04 3.68 4.01 1x0nA12 PRO 66 HD3 0.01 0.23 0.10 -0.04 3.65 3.95 1x0nA12 ARG 67 H 0.02 0.19 0.16 -0.55 8.46 8.28 1x0nA12 ARG 67 HA 0.03 0.10 0.30 -0.75 4.34 4.02 1x0nA12 ARG 67 HB2 0.02 0.03 -0.00 -0.04 1.90 1.90 1x0nA12 ARG 67 HB3 0.06 0.09 0.07 -0.04 1.80 1.97 1x0nA12 ARG 67 HG2 0.02 -0.08 0.14 -0.04 1.67 1.71 1x0nA12 ARG 67 HG3 0.04 0.08 0.05 -0.04 1.67 1.80 1x0nA12 ARG 67 HD2 0.05 -0.01 0.12 -0.04 3.22 3.33 1x0nA12 ARG 67 HD3 0.03 -0.00 0.08 -0.04 3.22 3.29 1x0nA12 ALA 68 H -0.00 0.02 -0.43 -0.55 8.40 7.44 1x0nA12 ALA 68 HA -0.02 0.08 0.33 -0.75 4.34 3.97 1x0nA12 ALA 68 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1x0nA12 LYS 69 H -0.03 0.16 -0.11 -0.55 8.42 7.88 1x0nA12 LYS 69 HA -0.07 0.04 0.34 -0.75 4.32 3.88 1x0nA12 LYS 69 HB2 -0.04 -0.02 0.15 -0.04 1.87 1.92 1x0nA12 LYS 69 HB3 -0.10 -0.01 -0.08 -0.04 1.79 1.56 1x0nA12 LYS 69 HG2 -0.03 0.05 0.01 -0.04 1.46 1.45 1x0nA12 LYS 69 HG3 -0.08 0.00 0.01 -0.04 1.46 1.35 1x0nA12 LYS 69 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1x0nA12 LYS 69 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1x0nA12 LYS 69 HE2 0.01 0.05 0.05 -0.04 2.99 3.06 1x0nA12 LYS 69 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1x0nA12 ALA 70 H -0.07 0.36 -0.35 -0.55 8.40 7.79 1x0nA12 ALA 70 HA -0.22 0.02 0.27 -0.75 4.34 3.66 1x0nA12 ALA 70 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.29 1x0nA12 GLU 71 H -0.05 0.69 -0.08 -0.55 8.60 8.61 1x0nA12 GLU 71 HA -0.06 -0.01 0.31 -0.75 4.29 3.77 1x0nA12 GLU 71 HB2 -0.04 0.10 0.10 -0.04 2.09 2.22 1x0nA12 GLU 71 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.88 1x0nA12 GLU 71 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.21 1x0nA12 GLU 71 HG3 -0.03 0.14 0.06 -0.04 2.34 2.46 1x0nA12 GLU 72 H -0.07 0.49 -0.48 -0.55 8.60 7.98 1x0nA12 GLU 72 HA -0.05 0.03 0.50 -0.75 4.29 4.01 1x0nA12 GLU 72 HB2 -0.07 0.17 0.18 -0.04 2.09 2.32 1x0nA12 GLU 72 HB3 -0.05 -0.04 -0.03 -0.04 1.99 1.83 1x0nA12 GLU 72 HG2 -0.04 0.17 -0.03 -0.04 2.34 2.40 1x0nA12 GLU 72 HG3 -0.03 -0.08 -0.07 -0.04 2.34 2.12 1x0nA12 MET 73 H -0.14 0.63 0.05 -0.55 8.47 8.46 1x0nA12 MET 73 HA -0.11 0.02 0.33 -0.75 4.52 4.02 1x0nA12 MET 73 HB2 -0.27 0.09 0.07 -0.04 2.15 2.00 1x0nA12 MET 73 HB3 -0.23 -0.04 -0.05 -0.04 2.03 1.67 1x0nA12 MET 73 HG2 -0.33 0.26 -0.03 -0.04 2.63 2.49 1x0nA12 MET 73 HG3 -0.87 -0.08 -0.10 -0.04 2.56 1.48 1x0nA12 MET 73 HE3 -0.08 0.00 -0.07 -0.04 2.10 1.91 1x0nA12 LEU 74 H -0.11 0.44 -0.43 -0.55 8.37 7.72 1x0nA12 LEU 74 HA -0.10 0.03 0.52 -0.75 4.35 4.05 1x0nA12 LEU 74 HB2 -0.08 0.03 0.00 -0.04 1.64 1.56 1x0nA12 LEU 74 HB3 -0.08 -0.09 -0.06 -0.04 1.64 1.37 1x0nA12 LEU 74 HG -0.10 0.21 -0.10 -0.04 1.64 1.61 1x0nA12 LEU 74 HD13 -0.07 0.02 -0.31 -0.04 0.93 0.54 1x0nA12 LEU 74 HD23 -0.08 -0.02 -0.37 -0.04 0.89 0.38 1x0nA12 SER 75 H -0.07 0.53 -0.02 -0.55 8.46 8.36 1x0nA12 SER 75 HA -0.04 -0.01 0.35 -0.75 4.49 4.03 1x0nA12 SER 75 HB2 -0.04 0.13 0.20 -0.04 3.95 4.20 1x0nA12 SER 75 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.95 1x0nA12 LYS 76 H -0.06 0.55 -0.35 -0.55 8.42 8.00 1x0nA12 LYS 76 HA -0.04 -0.03 0.39 -0.75 4.32 3.88 1x0nA12 LYS 76 HB2 -0.04 -0.10 0.04 -0.04 1.87 1.72 1x0nA12 LYS 76 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.75 1x0nA12 LYS 76 HG2 -0.07 0.01 0.11 -0.04 1.46 1.48 1x0nA12 LYS 76 HG3 -0.07 0.04 -0.13 -0.04 1.46 1.25 1x0nA12 LYS 76 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1x0nA12 LYS 76 HD3 -0.03 -0.08 -0.05 -0.04 1.68 1.47 1x0nA12 LYS 76 HE2 -0.05 -0.02 -0.12 -0.04 2.99 2.76 1x0nA12 LYS 76 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1x0nA12 GLN 77 H -0.09 0.26 -0.52 -0.55 8.47 7.58 1x0nA12 GLN 77 HA -0.17 -0.06 0.40 -0.75 4.36 3.77 1x0nA12 GLN 77 HB2 -0.14 0.15 0.04 -0.04 2.15 2.16 1x0nA12 GLN 77 HB3 -0.33 -0.28 0.15 -0.04 2.02 1.52 1x0nA12 GLN 77 HG2 -0.11 0.23 0.36 -0.04 2.40 2.85 1x0nA12 GLN 77 HG3 -0.12 -0.20 0.11 -0.04 2.39 2.14 1x0nA12 GLN 77 HE21 -0.08 0.24 0.05 -0.04 6.97 7.14 1x0nA12 GLN 77 HE22 -0.05 0.01 0.05 -0.04 7.69 7.66 1x0nA12 ARG 78 H -0.42 -0.10 0.22 -0.55 8.46 7.60 1x0nA12 ARG 78 HA -0.05 0.29 0.96 -0.75 4.34 4.79 1x0nA12 ARG 78 HB2 0.05 -0.08 0.06 -0.04 1.90 1.89 1x0nA12 ARG 78 HB3 0.02 -0.00 0.10 -0.04 1.80 1.87 1x0nA12 ARG 78 HG2 -0.10 -0.07 0.03 -0.04 1.67 1.49 1x0nA12 ARG 78 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.60 1x0nA12 ARG 78 HD2 -0.03 0.07 -0.06 -0.04 3.22 3.15 1x0nA12 ARG 78 HD3 -0.05 0.32 -0.18 -0.04 3.22 3.26 1x0nA12 HIS 79 H -0.59 -0.13 0.14 -0.55 8.41 7.28 1x0nA12 HIS 79 HA 0.01 0.11 0.40 -0.75 4.63 4.41 1x0nA12 HIS 79 HB2 0.02 -0.01 -0.08 -0.04 3.26 3.14 1x0nA12 HIS 79 HB3 0.02 0.02 0.12 -0.04 3.20 3.32 1x0nA12 HIS 79 HD2 0.01 0.05 -0.11 -0.04 6.97 6.88 1x0nA12 HIS 79 HE1 0.01 0.03 0.04 -0.04 7.75 7.79 1x0nA12 ASP 80 H 0.14 0.17 0.09 -0.55 8.40 8.26 1x0nA12 ASP 80 HA 0.05 0.17 0.92 -0.75 4.63 5.02 1x0nA12 ASP 80 HB2 0.06 -0.01 0.17 -0.04 2.71 2.90 1x0nA12 ASP 80 HB3 0.07 -0.03 0.06 -0.04 2.70 2.76 1x0nA12 GLY 81 H -0.00 0.13 0.14 -0.55 8.43 8.14 1x0nA12 GLY 81 HA2 -0.11 0.15 0.34 -0.51 4.01 3.88 1x0nA12 GLY 81 HA3 0.03 0.35 1.03 -0.51 4.01 4.91 1x0nA12 ALA 82 H -0.02 -0.01 0.07 -0.55 8.40 7.90 1x0nA12 ALA 82 HA 0.02 0.23 0.42 -0.75 4.34 4.26 1x0nA12 ALA 82 HB3 -0.07 0.01 0.05 -0.04 1.41 1.36 1x0nA12 PHE 83 H -0.12 0.37 0.32 -0.55 8.34 8.36 1x0nA12 PHE 83 HA -0.05 0.29 0.93 -0.75 4.62 5.04 1x0nA12 PHE 83 HB2 -0.09 -0.12 -0.06 -0.04 3.15 2.84 1x0nA12 PHE 83 HB3 -0.12 0.05 -0.03 -0.04 3.06 2.92 1x0nA12 PHE 83 HD2 -0.17 0.00 -0.25 -0.04 7.28 6.82 1x0nA12 PHE 83 HE2 -0.80 -0.02 -0.28 -0.04 7.38 6.24 1x0nA12 PHE 83 HZ -0.36 -0.01 -0.05 -0.04 7.32 6.86 1x0nA12 LEU 84 H 0.16 0.21 0.14 -0.55 8.37 8.32 1x0nA12 LEU 84 HA 0.13 0.23 0.72 -0.75 4.35 4.67 1x0nA12 LEU 84 HB2 -0.05 0.09 -0.17 -0.04 1.64 1.47 1x0nA12 LEU 84 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.60 1x0nA12 LEU 84 HG 0.19 0.09 -0.25 -0.04 1.64 1.63 1x0nA12 LEU 84 HD13 -0.49 -0.01 -0.18 -0.04 0.93 0.21 1x0nA12 LEU 84 HD23 -0.02 -0.04 -0.26 -0.04 0.89 0.54 1x0nA12 ILE 85 H 0.44 0.51 0.25 -0.55 8.25 8.89 1x0nA12 ILE 85 HA 0.27 0.34 1.04 -0.75 4.18 5.08 1x0nA12 ILE 85 HB 0.56 -0.03 0.10 -0.04 1.89 2.49 1x0nA12 ILE 85 HG12 0.10 -0.05 -0.15 -0.04 1.49 1.35 1x0nA12 ILE 85 HG13 0.17 -0.02 -0.11 -0.04 1.21 1.21 1x0nA12 ILE 85 HG23 0.36 -0.00 -0.22 -0.04 0.93 1.03 1x0nA12 ILE 85 HD13 -0.32 -0.01 -0.10 -0.04 0.88 0.41 1x0nA12 ARG 86 H 0.27 0.66 0.40 -0.55 8.46 9.24 1x0nA12 ARG 86 HA 0.37 0.34 1.07 -0.75 4.34 5.38 1x0nA12 ARG 86 HB2 0.14 -0.07 0.03 -0.04 1.90 1.96 1x0nA12 ARG 86 HB3 0.14 0.00 -0.10 -0.04 1.80 1.80 1x0nA12 ARG 86 HG2 0.16 0.01 0.09 -0.04 1.67 1.90 1x0nA12 ARG 86 HG3 0.10 -0.02 -0.09 -0.04 1.67 1.62 1x0nA12 ARG 86 HD2 0.09 -0.03 -0.16 -0.04 3.22 3.09 1x0nA12 ARG 86 HD3 0.15 0.15 -0.02 -0.04 3.22 3.46 1x0nA12 GLU 87 H 0.25 0.22 0.29 -0.55 8.60 8.81 1x0nA12 GLU 87 HA 0.01 0.38 1.06 -0.75 4.29 4.99 1x0nA12 GLU 87 HB2 0.31 0.02 0.05 -0.04 2.09 2.43 1x0nA12 GLU 87 HB3 0.15 -0.17 0.16 -0.04 1.99 2.08 1x0nA12 GLU 87 HG2 -0.08 0.20 0.02 -0.04 2.34 2.44 1x0nA12 GLU 87 HG3 -0.36 0.05 -0.02 -0.04 2.34 1.97 1x0nA12 SER 88 H -0.02 0.49 0.25 -0.55 8.46 8.63 1x0nA12 SER 88 HA 0.02 -0.03 0.44 -0.75 4.49 4.17 1x0nA12 SER 88 HB2 -0.01 0.14 0.23 -0.04 3.95 4.28 1x0nA12 SER 88 HB3 -0.01 -0.18 0.11 -0.04 3.93 3.80 1x0nA12 GLU 89 H 0.02 0.12 0.22 -0.55 8.60 8.41 1x0nA12 GLU 89 HA 0.02 0.14 0.45 -0.75 4.29 4.14 1x0nA12 GLU 89 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1x0nA12 GLU 89 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1x0nA12 GLU 89 HG2 0.02 -0.04 0.14 -0.04 2.34 2.42 1x0nA12 GLU 89 HG3 0.01 -0.04 0.05 -0.04 2.34 2.33 1x0nA12 SER 90 H 0.01 0.01 -0.05 -0.55 8.46 7.88 1x0nA12 SER 90 HA 0.00 0.20 0.61 -0.75 4.49 4.55 1x0nA12 SER 90 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 1x0nA12 SER 90 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 1x0nA12 ALA 91 H -0.00 -0.06 -0.68 -0.55 8.40 7.11 1x0nA12 ALA 91 HA -0.01 0.28 0.84 -0.75 4.34 4.70 1x0nA12 ALA 91 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 1x0nA12 PRO 92 HA -0.04 0.07 0.46 -0.51 4.44 4.42 1x0nA12 PRO 92 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.22 1x0nA12 PRO 92 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1x0nA12 PRO 92 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 1x0nA12 PRO 92 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1x0nA12 PRO 92 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 1x0nA12 PRO 92 HD3 -0.01 0.20 -0.20 -0.04 3.65 3.60 1x0nA12 GLY 93 H -0.15 0.17 0.17 -0.55 8.43 8.07 1x0nA12 GLY 93 HA2 -0.19 -0.02 0.32 -0.51 4.01 3.61 1x0nA12 GLY 93 HA3 -0.07 0.22 0.76 -0.51 4.01 4.41 1x0nA12 ASP 94 H -0.10 0.28 -0.42 -0.55 8.40 7.60 1x0nA12 ASP 94 HA 0.01 0.08 0.52 -0.75 4.63 4.48 1x0nA12 ASP 94 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 1x0nA12 ASP 94 HB3 -0.03 0.09 0.19 -0.04 2.70 2.90 1x0nA12 PHE 95 H 0.17 0.20 0.26 -0.55 8.34 8.42 1x0nA12 PHE 95 HA 0.07 0.25 0.92 -0.75 4.62 5.10 1x0nA12 PHE 95 HB2 -0.05 0.01 0.11 -0.04 3.15 3.18 1x0nA12 PHE 95 HB3 -0.06 -0.06 -0.04 -0.04 3.06 2.86 1x0nA12 PHE 95 HD2 0.11 0.03 -0.06 -0.04 7.28 7.32 1x0nA12 PHE 95 HE2 -0.29 0.00 -0.08 -0.04 7.38 6.98 1x0nA12 PHE 95 HZ -0.25 -0.01 -0.06 -0.04 7.32 6.96 1x0nA12 SER 96 H 0.28 0.45 0.28 -0.55 8.46 8.92 1x0nA12 SER 96 HA 0.13 0.12 1.00 -0.75 4.49 4.99 1x0nA12 SER 96 HB2 0.08 0.04 -0.01 -0.04 3.95 4.02 1x0nA12 SER 96 HB3 0.07 0.02 -0.12 -0.04 3.93 3.86 1x0nA12 LEU 97 H 0.17 0.44 0.29 -0.55 8.37 8.73 1x0nA12 LEU 97 HA 0.19 0.14 0.66 -0.75 4.35 4.59 1x0nA12 LEU 97 HB2 0.06 -0.01 0.00 -0.04 1.64 1.65 1x0nA12 LEU 97 HB3 0.23 0.01 0.12 -0.04 1.64 1.97 1x0nA12 LEU 97 HG 0.26 0.02 -0.32 -0.04 1.64 1.56 1x0nA12 LEU 97 HD13 0.11 -0.03 -0.14 -0.04 0.93 0.83 1x0nA12 LEU 97 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 1x0nA12 SER 98 H 0.19 0.16 0.10 -0.55 8.46 8.36 1x0nA12 SER 98 HA 0.17 0.18 1.09 -0.75 4.49 5.17 1x0nA12 SER 98 HB2 0.15 -0.05 -0.15 -0.04 3.95 3.86 1x0nA12 SER 98 HB3 0.06 0.00 0.17 -0.04 3.93 4.12 1x0nA12 VAL 99 H 0.12 0.19 -0.01 -0.55 8.24 8.00 1x0nA12 VAL 99 HA -0.03 0.38 0.88 -0.75 4.13 4.61 1x0nA12 VAL 99 HB 0.19 -0.10 -0.09 -0.04 2.12 2.08 1x0nA12 VAL 99 HG13 -1.02 -0.00 -0.36 -0.04 0.97 -0.46 1x0nA12 VAL 99 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 1x0nA12 LYS 100 H -0.21 0.40 0.09 -0.55 8.42 8.15 1x0nA12 LYS 100 HA -0.15 0.09 0.74 -0.75 4.32 4.24 1x0nA12 LYS 100 HB2 -0.09 0.05 -0.04 -0.04 1.87 1.75 1x0nA12 LYS 100 HB3 -0.10 -0.19 0.15 -0.04 1.79 1.60 1x0nA12 LYS 100 HG2 -0.03 -0.14 -0.33 -0.04 1.46 0.92 1x0nA12 LYS 100 HG3 -0.04 0.00 -0.20 -0.04 1.46 1.18 1x0nA12 LYS 100 HD2 -0.06 -0.07 -0.42 -0.04 1.69 1.10 1x0nA12 LYS 100 HD3 -0.04 -0.00 -0.14 -0.04 1.68 1.45 1x0nA12 LYS 100 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1x0nA12 LYS 100 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.77 1x0nA12 PHE 101 H 0.01 0.43 0.05 -0.55 8.34 8.28 1x0nA12 PHE 101 HA 0.02 0.11 0.86 -0.75 4.62 4.85 1x0nA12 PHE 101 HB2 0.01 0.20 0.18 -0.04 3.15 3.50 1x0nA12 PHE 101 HB3 0.02 -0.05 0.05 -0.04 3.06 3.04 1x0nA12 PHE 101 HD2 0.04 0.00 -0.02 -0.04 7.28 7.26 1x0nA12 PHE 101 HE2 0.16 -0.03 -0.11 -0.04 7.38 7.36 1x0nA12 PHE 101 HZ 0.24 -0.02 -0.12 -0.04 7.32 7.37 1x0nA12 GLY 102 H 0.12 0.17 -0.01 -0.55 8.43 8.17 1x0nA12 GLY 102 HA2 0.05 0.10 0.35 -0.51 4.01 3.99 1x0nA12 GLY 102 HA3 0.07 0.00 0.42 -0.51 4.01 3.99 1x0nA12 ASN 103 H 0.04 0.16 0.27 -0.55 8.53 8.46 1x0nA12 ASN 103 HA 0.01 0.23 0.84 -0.75 4.76 5.09 1x0nA12 ASN 103 HB2 0.02 -0.05 0.08 -0.04 2.88 2.89 1x0nA12 ASN 103 HB3 0.01 -0.00 0.18 -0.04 2.79 2.93 1x0nA12 ASN 103 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1x0nA12 ASN 103 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1x0nA12 ASP 104 H 0.06 0.49 -0.29 -0.55 8.40 8.11 1x0nA12 ASP 104 HA 0.01 0.11 0.75 -0.75 4.63 4.74 1x0nA12 ASP 104 HB2 0.08 0.04 0.09 -0.04 2.71 2.87 1x0nA12 ASP 104 HB3 0.04 -0.01 -0.06 -0.04 2.70 2.63 1x0nA12 VAL 105 H -0.03 0.18 0.05 -0.55 8.24 7.88 1x0nA12 VAL 105 HA -0.07 0.10 0.84 -0.75 4.13 4.24 1x0nA12 VAL 105 HB -0.10 -0.05 0.14 -0.04 2.12 2.07 1x0nA12 VAL 105 HG13 -0.12 0.02 -0.26 -0.04 0.97 0.56 1x0nA12 VAL 105 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 1x0nA12 GLN 106 H -0.05 0.36 0.26 -0.55 8.47 8.49 1x0nA12 GLN 106 HA -0.29 0.13 0.71 -0.75 4.36 4.16 1x0nA12 GLN 106 HB2 0.25 -0.01 0.00 -0.04 2.15 2.36 1x0nA12 GLN 106 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.06 1x0nA12 GLN 106 HG2 0.32 0.09 -0.11 -0.04 2.40 2.66 1x0nA12 GLN 106 HG3 0.25 -0.04 -0.03 -0.04 2.39 2.53 1x0nA12 GLN 106 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 1x0nA12 GLN 106 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.65 1x0nA12 HIS 107 H -0.01 0.24 0.23 -0.55 8.41 8.31 1x0nA12 HIS 107 HA 0.11 -0.03 0.65 -0.75 4.63 4.61 1x0nA12 HIS 107 HB2 0.04 -0.04 0.02 -0.04 3.26 3.24 1x0nA12 HIS 107 HB3 0.05 0.06 0.19 -0.04 3.20 3.46 1x0nA12 HIS 107 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.81 1x0nA12 HIS 107 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1x0nA12 PHE 108 H 0.36 0.54 0.23 -0.55 8.34 8.91 1x0nA12 PHE 108 HA 0.07 0.17 0.94 -0.75 4.62 5.04 1x0nA12 PHE 108 HB2 0.09 -0.08 0.02 -0.04 3.15 3.13 1x0nA12 PHE 108 HB3 -0.02 0.06 -0.05 -0.04 3.06 3.01 1x0nA12 PHE 108 HD2 0.22 -0.02 -0.16 -0.04 7.28 7.27 1x0nA12 PHE 108 HE2 0.51 0.02 -0.16 -0.04 7.38 7.71 1x0nA12 PHE 108 HZ 0.41 -0.04 -0.14 -0.04 7.32 7.51 1x0nA12 LYS 109 H 0.02 0.17 0.13 -0.55 8.42 8.19 1x0nA12 LYS 109 HA 0.04 0.07 0.67 -0.75 4.32 4.34 1x0nA12 LYS 109 HB2 -0.04 -0.02 0.19 -0.04 1.87 1.96 1x0nA12 LYS 109 HB3 -0.01 0.07 0.01 -0.04 1.79 1.82 1x0nA12 LYS 109 HG2 -0.04 -0.03 -0.00 -0.04 1.46 1.35 1x0nA12 LYS 109 HG3 -0.05 -0.00 0.02 -0.04 1.46 1.40 1x0nA12 LYS 109 HD2 0.02 0.11 0.00 -0.04 1.69 1.78 1x0nA12 LYS 109 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1x0nA12 LYS 109 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1x0nA12 LYS 109 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1x0nA12 VAL 110 H 0.08 0.32 0.41 -0.55 8.24 8.50 1x0nA12 VAL 110 HA 0.03 0.08 0.66 -0.75 4.13 4.14 1x0nA12 VAL 110 HB 0.11 0.22 0.18 -0.04 2.12 2.58 1x0nA12 VAL 110 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1x0nA12 VAL 110 HG23 -0.02 -0.03 -0.07 -0.04 0.95 0.78 1x0nA12 LEU 111 H 0.09 0.48 0.41 -0.55 8.37 8.81 1x0nA12 LEU 111 HA 0.13 0.16 1.01 -0.75 4.35 4.89 1x0nA12 LEU 111 HB2 0.32 0.13 0.17 -0.04 1.64 2.21 1x0nA12 LEU 111 HB3 0.46 -0.02 0.00 -0.04 1.64 2.05 1x0nA12 LEU 111 HG 0.10 0.01 0.00 -0.04 1.64 1.72 1x0nA12 LEU 111 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.72 1x0nA12 LEU 111 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.90 1x0nA12 ARG 112 H 0.13 0.25 0.25 -0.55 8.46 8.53 1x0nA12 ARG 112 HA -1.00 0.33 0.92 -0.75 4.34 3.84 1x0nA12 ARG 112 HB2 -0.43 -0.04 0.07 -0.04 1.90 1.46 1x0nA12 ARG 112 HB3 -0.25 -0.06 -0.23 -0.04 1.80 1.22 1x0nA12 ARG 112 HG2 0.02 -0.04 0.01 -0.04 1.67 1.61 1x0nA12 ARG 112 HG3 -0.08 0.07 -0.11 -0.04 1.67 1.51 1x0nA12 ARG 112 HD2 0.30 -0.06 -0.16 -0.04 3.22 3.25 1x0nA12 ARG 112 HD3 0.12 -0.00 -0.06 -0.04 3.22 3.24 1x0nA12 ASP 113 H 0.03 0.22 0.29 -0.55 8.40 8.40 1x0nA12 ASP 113 HA 0.15 0.26 0.80 -0.75 4.63 5.08 1x0nA12 ASP 113 HB2 0.33 0.08 0.11 -0.04 2.71 3.20 1x0nA12 ASP 113 HB3 0.10 -0.11 0.09 -0.04 2.70 2.74 1x0nA12 GLY 114 H 0.04 0.19 0.12 -0.55 8.43 8.23 1x0nA12 GLY 114 HA2 0.00 0.19 0.54 -0.51 4.01 4.23 1x0nA12 GLY 114 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 1x0nA12 ALA 115 H -0.01 -0.01 -0.81 -0.55 8.40 7.02 1x0nA12 ALA 115 HA -0.01 0.26 0.90 -0.75 4.34 4.73 1x0nA12 ALA 115 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1x0nA12 GLY 116 H -0.07 -0.21 0.14 -0.55 8.43 7.75 1x0nA12 GLY 116 HA2 -0.19 0.05 0.27 -0.51 4.01 3.63 1x0nA12 GLY 116 HA3 -0.09 0.24 0.92 -0.51 4.01 4.56 1x0nA12 LYS 117 H -0.16 -0.20 0.25 -0.55 8.42 7.76 1x0nA12 LYS 117 HA -0.15 0.34 1.09 -0.75 4.32 4.84 1x0nA12 LYS 117 HB2 0.10 -0.19 0.16 -0.04 1.87 1.90 1x0nA12 LYS 117 HB3 0.13 0.10 0.06 -0.04 1.79 2.03 1x0nA12 LYS 117 HG2 0.07 -0.01 -0.01 -0.04 1.46 1.47 1x0nA12 LYS 117 HG3 0.02 0.15 0.07 -0.04 1.46 1.65 1x0nA12 LYS 117 HD2 -0.00 -0.25 -0.18 -0.04 1.69 1.21 1x0nA12 LYS 117 HD3 0.04 0.01 -0.07 -0.04 1.68 1.61 1x0nA12 LYS 117 HE2 -0.00 0.14 -0.18 -0.04 2.99 2.90 1x0nA12 LYS 117 HE3 -0.00 0.01 -0.19 -0.04 2.99 2.77 1x0nA12 TYR 118 H -0.10 0.30 0.05 -0.55 8.29 7.98 1x0nA12 TYR 118 HA -0.77 0.36 0.95 -0.75 4.56 4.34 1x0nA12 TYR 118 HB2 -0.09 -0.04 -0.16 -0.04 3.06 2.72 1x0nA12 TYR 118 HB3 -0.17 -0.01 -0.04 -0.04 2.98 2.71 1x0nA12 TYR 118 HD2 -0.14 0.00 -0.38 -0.04 7.15 6.60 1x0nA12 TYR 118 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 1x0nA12 PHE 119 H -0.26 0.44 0.35 -0.55 8.34 8.32 1x0nA12 PHE 119 HA 0.02 0.13 0.56 -0.75 4.62 4.58 1x0nA12 PHE 119 HB2 -0.02 -0.04 -0.08 -0.04 3.15 2.97 1x0nA12 PHE 119 HB3 -0.02 0.04 0.19 -0.04 3.06 3.24 1x0nA12 PHE 119 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.05 1x0nA12 PHE 119 HE2 -0.01 -0.09 -0.32 -0.04 7.38 6.92 1x0nA12 PHE 119 HZ -0.02 -0.12 -0.27 -0.04 7.32 6.87 1x0nA12 LEU 120 H 0.09 0.30 0.07 -0.55 8.37 8.28 1x0nA12 LEU 120 HA -0.06 0.20 0.78 -0.75 4.35 4.51 1x0nA12 LEU 120 HB2 -0.07 -0.09 0.06 -0.04 1.64 1.50 1x0nA12 LEU 120 HB3 -0.36 0.05 0.02 -0.04 1.64 1.30 1x0nA12 LEU 120 HG -0.02 0.20 0.16 -0.04 1.64 1.94 1x0nA12 LEU 120 HD13 -0.02 -0.00 -0.28 -0.04 0.93 0.59 1x0nA12 LEU 120 HD23 -0.02 -0.01 -0.36 -0.04 0.89 0.46 1x0nA12 TRP 121 H 0.04 0.16 0.10 -0.55 7.97 7.73 1x0nA12 TRP 121 HA 0.02 0.16 0.75 -0.75 4.62 4.79 1x0nA12 TRP 121 HB2 -0.09 -0.01 0.19 -0.04 3.23 3.28 1x0nA12 TRP 121 HB3 -0.02 0.09 0.08 -0.04 3.23 3.34 1x0nA12 TRP 121 HD1 -0.21 -0.03 0.00 -0.04 7.22 6.94 1x0nA12 TRP 121 HE1 0.14 -0.06 -0.06 -0.04 10.20 10.17 1x0nA12 TRP 121 HE3 0.03 -0.00 0.04 -0.04 7.59 7.62 1x0nA12 TRP 121 HZ2 0.29 -0.05 0.01 -0.04 7.44 7.65 1x0nA12 TRP 121 HZ3 0.05 -0.01 0.02 -0.04 7.13 7.15 1x0nA12 TRP 121 HH2 0.08 -0.03 0.02 -0.04 7.19 7.23 1x0nA12 VAL 122 H 0.12 0.33 0.13 -0.55 8.24 8.27 1x0nA12 VAL 122 HA 0.03 0.02 0.26 -0.75 4.13 3.69 1x0nA12 VAL 122 HB 0.04 0.00 0.20 -0.04 2.12 2.32 1x0nA12 VAL 122 HG13 0.10 0.01 0.05 -0.04 0.97 1.08 1x0nA12 VAL 122 HG23 0.12 0.01 -0.29 -0.04 0.95 0.75 1x0nA12 VAL 123 H 0.03 -0.11 -0.90 -0.55 8.24 6.72 1x0nA12 VAL 123 HA -0.10 0.17 0.85 -0.75 4.13 4.29 1x0nA12 VAL 123 HB -0.21 0.21 -0.07 -0.04 2.12 2.02 1x0nA12 VAL 123 HG13 -0.16 -0.09 -0.11 -0.04 0.97 0.57 1x0nA12 VAL 123 HG23 -0.54 -0.04 0.05 -0.04 0.95 0.38 1x0nA12 LYS 124 H -0.21 0.22 0.18 -0.55 8.42 8.05 1x0nA12 LYS 124 HA 0.16 0.34 1.13 -0.75 4.32 5.19 1x0nA12 LYS 124 HB2 -0.01 -0.02 -0.01 -0.04 1.87 1.78 1x0nA12 LYS 124 HB3 0.23 0.05 0.11 -0.04 1.79 2.14 1x0nA12 LYS 124 HG2 0.10 0.04 -0.21 -0.04 1.46 1.35 1x0nA12 LYS 124 HG3 -0.01 -0.14 -0.42 -0.04 1.46 0.85 1x0nA12 LYS 124 HD2 0.01 0.00 -0.07 -0.04 1.69 1.60 1x0nA12 LYS 124 HD3 -0.06 -0.00 -0.11 -0.04 1.68 1.47 1x0nA12 LYS 124 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 1x0nA12 LYS 124 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1x0nA12 PHE 125 H 0.14 0.62 0.34 -0.55 8.34 8.88 1x0nA12 PHE 125 HA 0.03 0.15 0.60 -0.75 4.62 4.64 1x0nA12 PHE 125 HB2 0.01 0.01 -0.23 -0.04 3.15 2.90 1x0nA12 PHE 125 HB3 0.04 -0.17 0.10 -0.04 3.06 2.98 1x0nA12 PHE 125 HD2 -0.02 -0.12 -0.08 -0.04 7.28 7.02 1x0nA12 PHE 125 HE2 -0.01 -0.03 0.05 -0.04 7.38 7.35 1x0nA12 PHE 125 HZ 0.21 -0.02 0.09 -0.04 7.32 7.55 1x0nA12 ASN 126 H 0.33 0.09 0.21 -0.55 8.53 8.61 1x0nA12 ASN 126 HA 0.06 0.23 0.88 -0.75 4.76 5.17 1x0nA12 ASN 126 HB2 0.09 -0.06 0.09 -0.04 2.88 2.96 1x0nA12 ASN 126 HB3 0.06 0.08 0.11 -0.04 2.79 3.00 1x0nA12 ASN 126 HD21 0.11 -0.02 0.05 -0.04 7.03 7.12 1x0nA12 ASN 126 HD22 0.13 0.05 0.02 -0.04 7.74 7.90 1x0nA12 SER 127 H 0.12 -0.01 0.15 -0.55 8.46 8.17 1x0nA12 SER 127 HA 0.29 0.34 0.71 -0.75 4.49 5.08 1x0nA12 SER 127 HB2 0.05 0.00 -0.05 -0.04 3.95 3.91 1x0nA12 SER 127 HB3 0.04 -0.23 0.12 -0.04 3.93 3.82 1x0nA12 LEU 128 H -0.01 0.24 0.14 -0.55 8.37 8.18 1x0nA12 LEU 128 HA -0.42 0.16 0.49 -0.75 4.35 3.83 1x0nA12 LEU 128 HB2 -0.08 -0.00 0.12 -0.04 1.64 1.63 1x0nA12 LEU 128 HB3 -0.30 0.03 -0.02 -0.04 1.64 1.31 1x0nA12 LEU 128 HG -1.01 0.02 0.00 -0.04 1.64 0.60 1x0nA12 LEU 128 HD13 -1.78 0.03 -0.04 -0.04 0.93 -0.90 1x0nA12 LEU 128 HD23 -1.38 0.01 -0.07 -0.04 0.89 -0.60 1x0nA12 ASN 129 H 0.08 0.13 0.01 -0.55 8.53 8.22 1x0nA12 ASN 129 HA 0.27 0.12 0.34 -0.75 4.76 4.73 1x0nA12 ASN 129 HB2 0.09 0.10 -0.05 -0.04 2.88 2.99 1x0nA12 ASN 129 HB3 0.25 0.08 0.09 -0.04 2.79 3.17 1x0nA12 ASN 129 HD21 0.06 0.06 0.07 -0.04 7.03 7.18 1x0nA12 ASN 129 HD22 0.03 0.07 0.03 -0.04 7.74 7.83 1x0nA12 GLU 130 H -0.17 0.03 -0.39 -0.55 8.60 7.52 1x0nA12 GLU 130 HA -0.40 0.11 0.36 -0.75 4.29 3.60 1x0nA12 GLU 130 HB2 -0.63 0.01 0.04 -0.04 2.09 1.47 1x0nA12 GLU 130 HB3 -1.22 0.10 0.10 -0.04 1.99 0.93 1x0nA12 GLU 130 HG2 -0.12 -0.03 0.01 -0.04 2.34 2.15 1x0nA12 GLU 130 HG3 -0.04 -0.13 0.07 -0.04 2.34 2.20 1x0nA12 LEU 131 H -0.38 0.26 -0.66 -0.55 8.37 7.04 1x0nA12 LEU 131 HA -0.18 0.11 0.51 -0.75 4.35 4.04 1x0nA12 LEU 131 HB2 -0.20 0.03 0.14 -0.04 1.64 1.58 1x0nA12 LEU 131 HB3 -0.27 -0.01 0.08 -0.04 1.64 1.40 1x0nA12 LEU 131 HG 0.04 0.01 -0.08 -0.04 1.64 1.57 1x0nA12 LEU 131 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 1x0nA12 LEU 131 HD23 -0.12 -0.01 -0.15 -0.04 0.89 0.57 1x0nA12 VAL 132 H -0.40 0.51 0.08 -0.55 8.24 7.87 1x0nA12 VAL 132 HA -0.50 0.01 0.30 -0.75 4.13 3.19 1x0nA12 VAL 132 HB -1.30 0.03 0.00 -0.04 2.12 0.81 1x0nA12 VAL 132 HG13 -1.18 -0.01 -0.04 -0.04 0.97 -0.31 1x0nA12 VAL 132 HG23 -0.44 0.01 -0.01 -0.04 0.95 0.48 1x0nA12 ASP 133 H -0.26 0.29 -0.62 -0.55 8.40 7.27 1x0nA12 ASP 133 HA -0.15 0.09 0.50 -0.75 4.63 4.32 1x0nA12 ASP 133 HB2 -0.12 0.09 0.06 -0.04 2.71 2.71 1x0nA12 ASP 133 HB3 -0.13 0.02 0.08 -0.04 2.70 2.63 1x0nA12 TYR 134 H -0.02 0.39 -0.02 -0.55 8.29 8.09 1x0nA12 TYR 134 HA 0.05 0.00 0.36 -0.75 4.56 4.22 1x0nA12 TYR 134 HB2 0.47 0.01 0.20 -0.04 3.06 3.69 1x0nA12 TYR 134 HB3 0.24 0.07 0.21 -0.04 2.98 3.46 1x0nA12 TYR 134 HD2 0.14 0.02 -0.29 -0.04 7.15 6.98 1x0nA12 TYR 134 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 1x0nA12 HIS 135 H 0.21 0.34 -0.50 -0.55 8.41 7.92 1x0nA12 HIS 135 HA 0.16 0.37 0.58 -0.75 4.63 4.99 1x0nA12 HIS 135 HB2 0.04 -0.06 0.01 -0.04 3.26 3.21 1x0nA12 HIS 135 HB3 -0.13 0.04 0.02 -0.04 3.20 3.08 1x0nA12 HIS 135 HD2 -0.22 -0.06 -0.10 -0.04 6.97 6.54 1x0nA12 HIS 135 HE1 0.11 0.09 0.09 -0.04 7.75 8.01 1x0nA12 ARG 136 H -0.09 0.32 -0.11 -0.55 8.46 8.02 1x0nA12 ARG 136 HA -0.13 -0.25 0.45 -0.75 4.34 3.66 1x0nA12 ARG 136 HB2 -0.21 0.04 0.24 -0.04 1.90 1.94 1x0nA12 ARG 136 HB3 -0.15 0.08 0.26 -0.04 1.80 1.95 1x0nA12 ARG 136 HG2 -0.14 -0.04 -0.12 -0.04 1.67 1.33 1x0nA12 ARG 136 HG3 -0.11 -0.02 0.11 -0.04 1.67 1.62 1x0nA12 ARG 136 HD2 -0.02 0.15 0.09 -0.04 3.22 3.40 1x0nA12 ARG 136 HD3 -0.04 -0.08 0.02 -0.04 3.22 3.07 1x0nA12 SER 137 H -0.17 0.28 -0.62 -0.55 8.46 7.41 1x0nA12 SER 137 HA -0.58 0.09 0.75 -0.75 4.49 4.00 1x0nA12 SER 137 HB2 -0.20 0.04 0.03 -0.04 3.95 3.77 1x0nA12 SER 137 HB3 -0.24 -0.01 -0.06 -0.04 3.93 3.58 1x0nA12 THR 138 H -0.11 0.32 0.03 -0.55 8.28 7.97 1x0nA12 THR 138 HA 0.23 0.08 0.94 -0.75 4.39 4.88 1x0nA12 THR 138 HB -0.38 0.06 0.13 -0.04 4.32 4.08 1x0nA12 THR 138 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1x0nA12 SER 139 H 0.32 0.06 0.11 -0.55 8.46 8.40 1x0nA12 SER 139 HA 0.40 0.21 0.50 -0.75 4.49 4.84 1x0nA12 SER 139 HB2 0.02 -0.12 0.22 -0.04 3.95 4.04 1x0nA12 SER 139 HB3 -0.08 0.07 -0.03 -0.04 3.93 3.86 1x0nA12 VAL 140 H -0.10 -0.00 0.24 -0.55 8.24 7.83 1x0nA12 VAL 140 HA -0.39 0.24 0.82 -0.75 4.13 4.05 1x0nA12 VAL 140 HB -0.58 -0.05 0.11 -0.04 2.12 1.55 1x0nA12 VAL 140 HG13 -0.67 0.07 -0.22 -0.04 0.97 0.11 1x0nA12 VAL 140 HG23 -0.53 -0.03 -0.11 -0.04 0.95 0.23 1x0nA12 SER 141 H -0.04 -0.05 0.20 -0.55 8.46 8.03 1x0nA12 SER 141 HA 0.03 0.13 0.67 -0.75 4.49 4.56 1x0nA12 SER 141 HB2 0.09 0.05 0.18 -0.04 3.95 4.23 1x0nA12 SER 141 HB3 -0.11 -0.25 0.08 -0.04 3.93 3.61 1x0nA12 ARG 142 H -0.07 0.12 0.17 -0.55 8.46 8.13 1x0nA12 ARG 142 HA -0.14 0.24 0.61 -0.75 4.34 4.29 1x0nA12 ARG 142 HB2 -0.06 -0.02 0.02 -0.04 1.90 1.81 1x0nA12 ARG 142 HB3 -0.08 0.04 0.12 -0.04 1.80 1.83 1x0nA12 ARG 142 HG2 -0.26 -0.01 -0.04 -0.04 1.67 1.32 1x0nA12 ARG 142 HG3 -0.05 -0.01 0.04 -0.04 1.67 1.61 1x0nA12 ARG 142 HD2 -0.18 0.04 -0.04 -0.04 3.22 3.00 1x0nA12 ARG 142 HD3 -0.27 0.01 -0.02 -0.04 3.22 2.90 1x0nA12 ASN 143 H -0.12 -0.09 -0.17 -0.55 8.53 7.60 1x0nA12 ASN 143 HA -0.09 0.20 0.70 -0.75 4.76 4.82 1x0nA12 ASN 143 HB2 -0.23 -0.10 0.11 -0.04 2.88 2.63 1x0nA12 ASN 143 HB3 -0.18 0.04 -0.06 -0.04 2.79 2.56 1x0nA12 ASN 143 HD21 -0.07 0.05 0.05 -0.04 7.03 7.01 1x0nA12 ASN 143 HD22 -0.06 0.00 -0.02 -0.04 7.74 7.63 1x0nA12 GLN 144 H -0.16 0.00 0.01 -0.55 8.47 7.78 1x0nA12 GLN 144 HA -0.09 0.27 0.69 -0.75 4.36 4.47 1x0nA12 GLN 144 HB2 -0.15 -0.05 -0.13 -0.04 2.15 1.78 1x0nA12 GLN 144 HB3 -0.09 -0.05 -0.04 -0.04 2.02 1.80 1x0nA12 GLN 144 HG2 -0.07 -0.03 0.03 -0.04 2.40 2.29 1x0nA12 GLN 144 HG3 -0.07 0.17 0.08 -0.04 2.39 2.53 1x0nA12 GLN 144 HE21 -0.05 0.09 -0.04 -0.04 6.97 6.92 1x0nA12 GLN 144 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.55 1x0nA12 GLN 145 H -0.11 0.18 0.03 -0.55 8.47 8.03 1x0nA12 GLN 145 HA -0.11 0.20 0.86 -0.75 4.36 4.56 1x0nA12 GLN 145 HB2 -0.17 0.04 0.18 -0.04 2.15 2.16 1x0nA12 GLN 145 HB3 -0.09 0.03 0.02 -0.04 2.02 1.94 1x0nA12 GLN 145 HG2 -0.11 -0.05 0.08 -0.04 2.40 2.27 1x0nA12 GLN 145 HG3 -0.21 0.02 0.09 -0.04 2.39 2.24 1x0nA12 GLN 145 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.87 1x0nA12 GLN 145 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1x0nA12 ILE 146 H -0.05 0.06 -0.40 -0.55 8.25 7.32 1x0nA12 ILE 146 HA -0.25 0.13 0.53 -0.75 4.18 3.84 1x0nA12 ILE 146 HB 0.33 -0.07 -0.04 -0.04 1.89 2.07 1x0nA12 ILE 146 HG12 0.11 0.07 -0.03 -0.04 1.49 1.60 1x0nA12 ILE 146 HG13 -0.01 -0.10 -0.12 -0.04 1.21 0.94 1x0nA12 ILE 146 HG23 0.12 0.05 -0.02 -0.04 0.93 1.04 1x0nA12 ILE 146 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.90 1x0nA12 PHE 147 H -0.03 0.16 0.17 -0.55 8.34 8.09 1x0nA12 PHE 147 HA -0.08 0.26 0.79 -0.75 4.62 4.85 1x0nA12 PHE 147 HB2 -0.01 -0.10 0.03 -0.04 3.15 3.03 1x0nA12 PHE 147 HB3 -0.06 0.18 0.05 -0.04 3.06 3.19 1x0nA12 PHE 147 HD2 0.03 0.04 -0.21 -0.04 7.28 7.10 1x0nA12 PHE 147 HE2 0.00 -0.21 -0.10 -0.04 7.38 7.03 1x0nA12 PHE 147 HZ -0.01 -0.08 0.02 -0.04 7.32 7.21 1x0nA12 LEU 148 H -0.24 0.22 -0.08 -0.55 8.37 7.72 1x0nA12 LEU 148 HA -0.08 0.15 0.49 -0.75 4.35 4.16 1x0nA12 LEU 148 HB2 -0.47 0.06 0.16 -0.04 1.64 1.35 1x0nA12 LEU 148 HB3 -0.73 -0.04 -0.02 -0.04 1.64 0.82 1x0nA12 LEU 148 HG -1.14 0.03 -0.14 -0.04 1.64 0.35 1x0nA12 LEU 148 HD13 -0.52 0.01 -0.01 -0.04 0.93 0.37 1x0nA12 LEU 148 HD23 -0.36 -0.01 -0.16 -0.04 0.89 0.31 1x0nA12 ARG 149 H 0.15 0.68 0.22 -0.55 8.46 8.96 1x0nA12 ARG 149 HA 0.15 0.10 0.60 -0.75 4.34 4.43 1x0nA12 ARG 149 HB2 0.13 -0.13 -0.52 -0.04 1.90 1.34 1x0nA12 ARG 149 HB3 0.20 0.00 -0.22 -0.04 1.80 1.75 1x0nA12 ARG 149 HG2 0.11 0.22 -0.08 -0.04 1.67 1.88 1x0nA12 ARG 149 HG3 0.12 -0.13 -0.18 -0.04 1.67 1.44 1x0nA12 ARG 149 HD2 0.02 -0.08 -0.01 -0.04 3.22 3.11 1x0nA12 ARG 149 HD3 0.07 -0.02 0.01 -0.04 3.22 3.23 1x0nA12 ASP 150 H 0.17 0.15 0.13 -0.55 8.40 8.30 1x0nA12 ASP 150 HA 0.20 -0.01 0.42 -0.75 4.63 4.49 1x0nA12 ASP 150 HB2 0.13 0.07 0.01 -0.04 2.71 2.88 1x0nA12 ASP 150 HB3 0.23 0.00 0.11 -0.04 2.70 3.00 1x0nA12 ILE 151 H -0.41 0.11 0.30 -0.55 8.25 7.70 1x0nA12 ILE 151 HA -0.05 0.02 0.45 -0.75 4.18 3.84 1x0nA12 ILE 151 HB -0.33 0.22 0.21 -0.04 1.89 1.95 1x0nA12 ILE 151 HG12 -0.05 0.01 -0.08 -0.04 1.49 1.33 1x0nA12 ILE 151 HG13 -0.11 -0.04 -0.03 -0.04 1.21 0.99 1x0nA12 ILE 151 HG23 -0.01 -0.04 -0.15 -0.04 0.93 0.69 1x0nA12 ILE 151 HD13 -0.07 0.01 -0.27 -0.04 0.88 0.51 1x0nA12 GLU 152 H -0.03 0.13 0.12 -0.55 8.60 8.27 1x0nA12 GLU 152 HA 0.05 0.05 0.50 -0.75 4.29 4.13 1x0nA12 GLU 152 HB2 -0.03 -0.03 0.20 -0.04 2.09 2.18 1x0nA12 GLU 152 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 1x0nA12 GLU 152 HG2 0.07 0.02 0.03 -0.04 2.34 2.42 1x0nA12 GLU 152 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 1x0nA12 GLN 153 H 0.04 0.26 0.23 -0.55 8.47 8.46 1x0nA12 GLN 153 HA 0.07 -0.04 0.24 -0.75 4.36 3.88 1x0nA12 GLN 153 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 1x0nA12 GLN 153 HB3 -0.01 0.08 -0.00 -0.04 2.02 2.05 1x0nA12 GLN 153 HG2 -0.09 -0.02 0.04 -0.04 2.40 2.29 1x0nA12 GLN 153 HG3 -0.09 -0.03 0.10 -0.04 2.39 2.34 1x0nA12 GLN 153 HE21 -0.02 -0.12 0.10 -0.04 6.97 6.88 1x0nA12 GLN 153 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.61 1x0nA12 VAL 154 H -0.02 -0.02 0.12 -0.55 8.24 7.77 1x0nA12 VAL 154 HA 0.03 0.05 0.37 -0.75 4.13 3.83 1x0nA12 VAL 154 HB -0.06 -0.06 0.14 -0.04 2.12 2.11 1x0nA12 VAL 154 HG13 -0.08 -0.02 -0.02 -0.04 0.97 0.80 1x0nA12 VAL 154 HG23 -0.02 0.06 -0.03 -0.04 0.95 0.91 1x0nA12 PRO 155 HA 0.00 0.09 0.45 -0.51 4.44 4.47 1x0nA12 PRO 155 HB2 0.00 -0.03 -0.04 -0.04 2.28 2.17 1x0nA12 PRO 155 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1x0nA12 PRO 155 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 1x0nA12 PRO 155 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1x0nA12 PRO 155 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 1x0nA12 PRO 155 HD3 0.02 0.18 0.15 -0.04 3.65 3.97 1x0nA12 GLN 156 H -0.00 0.17 0.04 -0.55 8.47 8.13 1x0nA12 GLN 156 HA -0.01 0.04 0.58 -0.75 4.36 4.22 1x0nA12 GLN 156 HB2 -0.02 0.11 -0.33 -0.04 2.15 1.87 1x0nA12 GLN 156 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.95 1x0nA12 GLN 156 HG2 -0.01 0.09 -0.24 -0.04 2.40 2.20 1x0nA12 GLN 156 HG3 -0.02 -0.01 0.00 -0.04 2.39 2.33 1x0nA12 GLN 156 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.88 1x0nA12 GLN 156 HE22 -0.02 -0.05 -0.05 -0.04 7.69 7.54 1x0nA12 GLN 157 H -0.01 0.09 0.04 -0.55 8.47 8.05 1x0nA12 GLN 157 HA -0.00 0.00 0.37 -0.75 4.36 3.98 1x0nA12 GLN 157 HB2 -0.00 -0.07 0.16 -0.04 2.15 2.19 1x0nA12 GLN 157 HB3 -0.00 0.05 0.16 -0.04 2.02 2.18 1x0nA12 GLN 157 HG2 -0.00 0.06 0.01 -0.04 2.40 2.43 1x0nA12 GLN 157 HG3 -0.00 -0.00 0.07 -0.04 2.39 2.42 1x0nA12 GLN 157 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1x0nA12 GLN 157 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1x0nA12 PRO 158 HA -0.00 0.05 0.46 -0.51 4.44 4.44 1x0nA12 PRO 158 HB2 0.00 -0.06 0.07 -0.04 2.28 2.24 1x0nA12 PRO 158 HB3 0.00 0.03 0.16 -0.04 2.02 2.18 1x0nA12 PRO 158 HG2 0.00 -0.02 0.01 -0.04 2.03 1.98 1x0nA12 PRO 158 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 1x0nA12 PRO 158 HD2 0.00 -0.02 0.17 -0.04 3.68 3.79 1x0nA12 PRO 158 HD3 0.00 0.15 0.02 -0.04 3.65 3.78 1x0nA12 THR 159 H -0.00 0.03 0.08 -0.55 8.28 7.84 1x0nA12 THR 159 HA -0.00 0.02 0.21 -0.75 4.39 3.86 1x0nA12 THR 159 HB -0.00 0.16 -0.13 -0.04 4.32 4.30 1x0nA12 THR 159 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21