============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 2 1.040 -0.864 -6.540 4.205 -99.200 -91.000 TRP6 2 1.020 -0.823 -4.638 2.811 -99.200 -91.000 TRP 11 1.040 -4.603 0.873 1.498 -99.200 -91.000 TRP6 11 1.020 -5.426 1.632 -0.578 -99.200 -91.000 PHE 14 1.000 -4.137 3.827 6.719 -99.200 -91.000 PHE 17 1.000 -11.960 9.531 11.717 -99.200 -91.000 PHE 30 1.000 5.384 3.105 0.434 -99.200 -91.000 TRP 33 1.040 4.430 -2.006 2.946 -99.200 -91.000 TRP6 33 1.020 3.490 -3.703 4.289 -99.200 -91.000 PHE 54 1.000 9.032 8.919 -0.178 -99.200 -91.000 PHE 66 1.000 -4.022 9.472 8.777 -99.200 -91.000 PHE 75 1.000 -0.446 9.040 -8.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pulA9 ASN 18 H 0.13 0.10 -0.08 -0.55 8.53 8.13 1pulA9 ASN 18 HA 0.17 -0.12 0.21 -0.75 4.76 4.27 1pulA9 ASN 18 HB2 0.12 -0.01 0.04 -0.04 2.88 2.99 1pulA9 ASN 18 HB3 0.15 -0.03 0.04 -0.04 2.79 2.91 1pulA9 ASN 18 HD21 0.13 -0.03 -0.05 -0.04 7.03 7.03 1pulA9 ASN 18 HD22 0.18 0.09 -0.07 -0.04 7.74 7.89 1pulA9 TRP 19 H 0.33 0.11 0.05 -0.55 7.97 7.91 1pulA9 TRP 19 HA 0.11 -0.03 0.43 -0.75 4.62 4.38 1pulA9 TRP 19 HB2 0.15 -0.04 -0.02 -0.04 3.23 3.29 1pulA9 TRP 19 HB3 0.19 0.00 0.08 -0.04 3.23 3.46 1pulA9 TRP 19 HD1 0.15 -0.04 -0.00 -0.04 7.22 7.28 1pulA9 TRP 19 HE1 0.05 0.08 -0.03 -0.04 10.20 10.26 1pulA9 TRP 19 HE3 0.27 -0.05 -0.04 -0.04 7.59 7.73 1pulA9 TRP 19 HZ2 0.02 0.06 -0.05 -0.04 7.44 7.43 1pulA9 TRP 19 HZ3 0.32 -0.01 -0.05 -0.04 7.13 7.35 1pulA9 TRP 19 HH2 0.28 0.01 -0.06 -0.04 7.19 7.37 1pulA9 ASP 20 H 0.23 -0.02 0.19 -0.55 8.40 8.26 1pulA9 ASP 20 HA 0.10 0.29 0.36 -0.75 4.63 4.62 1pulA9 ASP 20 HB2 0.10 0.18 0.15 -0.04 2.71 3.10 1pulA9 ASP 20 HB3 0.08 -0.23 0.18 -0.04 2.70 2.69 1pulA9 ASP 21 H 0.01 0.24 0.19 -0.55 8.40 8.29 1pulA9 ASP 21 HA -0.08 0.17 0.40 -0.75 4.63 4.36 1pulA9 ASP 21 HB2 -0.02 0.11 0.18 -0.04 2.71 2.94 1pulA9 ASP 21 HB3 -0.01 -0.08 0.13 -0.04 2.70 2.70 1pulA9 ALA 22 H 0.00 0.05 -0.12 -0.55 8.40 7.78 1pulA9 ALA 22 HA -0.01 0.21 0.60 -0.75 4.34 4.38 1pulA9 ALA 22 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1pulA9 ASP 23 H 0.03 -0.01 -0.19 -0.55 8.40 7.68 1pulA9 ASP 23 HA 0.05 0.06 0.37 -0.75 4.63 4.36 1pulA9 ASP 23 HB2 0.09 0.08 0.15 -0.04 2.71 2.99 1pulA9 ASP 23 HB3 0.11 -0.06 0.24 -0.04 2.70 2.95 1pulA9 VAL 24 H -0.02 0.65 -0.23 -0.55 8.24 8.09 1pulA9 VAL 24 HA 0.13 -0.04 0.29 -0.75 4.13 3.76 1pulA9 VAL 24 HB -0.38 -0.00 -0.01 -0.04 2.12 1.68 1pulA9 VAL 24 HG13 -0.66 0.03 -0.08 -0.04 0.97 0.21 1pulA9 VAL 24 HG23 -0.24 0.07 -0.06 -0.04 0.95 0.68 1pulA9 LYS 25 H -0.01 0.26 -0.47 -0.55 8.42 7.64 1pulA9 LYS 25 HA 0.05 0.07 0.47 -0.75 4.32 4.16 1pulA9 LYS 25 HB2 -0.02 0.03 0.10 -0.04 1.87 1.93 1pulA9 LYS 25 HB3 0.00 0.15 0.17 -0.04 1.79 2.07 1pulA9 LYS 25 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1pulA9 LYS 25 HG3 0.02 -0.01 -0.19 -0.04 1.46 1.24 1pulA9 LYS 25 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1pulA9 LYS 25 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1pulA9 LYS 25 HE2 0.06 0.01 0.13 -0.04 2.99 3.15 1pulA9 LYS 25 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1pulA9 LYS 26 H 0.04 0.38 -0.08 -0.55 8.42 8.21 1pulA9 LYS 26 HA 0.02 0.12 0.45 -0.75 4.32 4.15 1pulA9 LYS 26 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 1pulA9 LYS 26 HB3 0.01 -0.03 0.11 -0.04 1.79 1.83 1pulA9 LYS 26 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 1pulA9 LYS 26 HG3 -0.02 0.02 0.03 -0.04 1.46 1.46 1pulA9 LYS 26 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1pulA9 LYS 26 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1pulA9 LYS 26 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1pulA9 LYS 26 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1pulA9 ARG 27 H 0.07 0.84 0.17 -0.55 8.46 9.00 1pulA9 ARG 27 HA -0.16 0.08 0.45 -0.75 4.34 3.95 1pulA9 ARG 27 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 1pulA9 ARG 27 HB3 0.17 0.05 0.06 -0.04 1.80 2.04 1pulA9 ARG 27 HG2 -0.18 0.03 -0.26 -0.04 1.67 1.23 1pulA9 ARG 27 HG3 -0.33 -0.02 0.04 -0.04 1.67 1.31 1pulA9 ARG 27 HD2 0.27 0.00 -0.07 -0.04 3.22 3.38 1pulA9 ARG 27 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.21 1pulA9 TRP 28 H 0.33 0.32 -0.08 -0.55 7.97 8.00 1pulA9 TRP 28 HA 0.62 0.03 0.33 -0.75 4.62 4.84 1pulA9 TRP 28 HB2 0.20 -0.00 0.18 -0.04 3.23 3.56 1pulA9 TRP 28 HB3 0.12 0.12 0.03 -0.04 3.23 3.46 1pulA9 TRP 28 HD1 0.43 -0.05 -0.04 -0.04 7.22 7.53 1pulA9 TRP 28 HE1 0.28 -0.02 -0.13 -0.04 10.20 10.29 1pulA9 TRP 28 HE3 0.10 0.05 -0.20 -0.04 7.59 7.50 1pulA9 TRP 28 HZ2 0.17 0.05 -0.09 -0.04 7.44 7.53 1pulA9 TRP 28 HZ3 0.08 -0.00 -0.06 -0.04 7.13 7.11 1pulA9 TRP 28 HH2 0.10 0.04 -0.00 -0.04 7.19 7.29 1pulA9 ASP 29 H 0.23 0.20 -0.52 -0.55 8.40 7.76 1pulA9 ASP 29 HA 0.13 0.07 0.51 -0.75 4.63 4.59 1pulA9 ASP 29 HB2 0.14 0.15 0.14 -0.04 2.71 3.09 1pulA9 ASP 29 HB3 0.05 0.10 0.10 -0.04 2.70 2.91 1pulA9 ALA 30 H -0.05 0.32 -0.25 -0.55 8.40 7.87 1pulA9 ALA 30 HA -0.06 -0.06 0.42 -0.75 4.34 3.89 1pulA9 ALA 30 HB3 -0.22 0.06 0.19 -0.04 1.41 1.39 1pulA9 PHE 31 H -0.29 0.44 -0.23 -0.55 8.34 7.70 1pulA9 PHE 31 HA -0.29 0.04 0.35 -0.75 4.62 3.96 1pulA9 PHE 31 HB2 -0.35 0.19 0.05 -0.04 3.15 3.00 1pulA9 PHE 31 HB3 -0.15 -0.02 -0.05 -0.04 3.06 2.80 1pulA9 PHE 31 HD2 -0.07 -0.04 -0.03 -0.04 7.28 7.10 1pulA9 PHE 31 HE2 0.21 -0.07 -0.17 -0.04 7.38 7.31 1pulA9 PHE 31 HZ 0.09 -0.07 -0.10 -0.04 7.32 7.20 1pulA9 THR 32 H -0.04 0.28 -0.57 -0.55 8.28 7.40 1pulA9 THR 32 HA -0.04 0.03 0.44 -0.75 4.39 4.06 1pulA9 THR 32 HB -0.03 0.10 0.13 -0.04 4.32 4.48 1pulA9 THR 32 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 1pulA9 LYS 33 H -0.02 0.39 -0.00 -0.55 8.42 8.24 1pulA9 LYS 33 HA 0.01 0.08 0.47 -0.75 4.32 4.12 1pulA9 LYS 33 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1pulA9 LYS 33 HB3 0.03 -0.09 0.11 -0.04 1.79 1.80 1pulA9 LYS 33 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1pulA9 LYS 33 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 1pulA9 LYS 33 HD2 0.06 -0.05 -0.13 -0.04 1.69 1.53 1pulA9 LYS 33 HD3 0.08 0.07 -0.24 -0.04 1.68 1.54 1pulA9 LYS 33 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.93 1pulA9 LYS 33 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1pulA9 PHE 34 H 0.04 0.34 0.14 -0.55 8.34 8.31 1pulA9 PHE 34 HA -0.08 0.18 0.86 -0.75 4.62 4.83 1pulA9 PHE 34 HB2 -0.09 -0.02 0.00 -0.04 3.15 3.00 1pulA9 PHE 34 HB3 -0.16 -0.15 0.16 -0.04 3.06 2.87 1pulA9 PHE 34 HD2 -0.12 -0.04 -0.09 -0.04 7.28 7.00 1pulA9 PHE 34 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.23 1pulA9 PHE 34 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 1pulA9 GLY 35 H 0.02 0.06 -0.05 -0.55 8.43 7.91 1pulA9 GLY 35 HA2 -0.90 0.11 0.28 -0.51 4.01 2.99 1pulA9 GLY 35 HA3 -0.88 0.03 0.58 -0.51 4.01 3.23 1pulA9 ALA 36 H -0.42 0.34 0.20 -0.55 8.40 7.97 1pulA9 ALA 36 HA -0.15 -0.00 0.43 -0.75 4.34 3.87 1pulA9 ALA 36 HB3 -0.04 0.09 0.02 -0.04 1.41 1.44 1pulA9 ALA 37 H 0.02 -0.05 0.22 -0.55 8.40 8.04 1pulA9 ALA 37 HA 0.10 0.29 0.90 -0.75 4.34 4.87 1pulA9 ALA 37 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1pulA9 THR 38 H 0.05 -0.00 0.20 -0.55 8.28 7.97 1pulA9 THR 38 HA 0.05 0.18 0.57 -0.75 4.39 4.44 1pulA9 THR 38 HB 0.06 -0.01 0.04 -0.04 4.32 4.36 1pulA9 THR 38 HG23 0.04 0.02 0.09 -0.04 1.22 1.33 1pulA9 ALA 39 H 0.15 0.00 -0.42 -0.55 8.40 7.59 1pulA9 ALA 39 HA 0.12 0.16 0.73 -0.75 4.34 4.61 1pulA9 ALA 39 HB3 0.33 0.01 -0.10 -0.04 1.41 1.61 1pulA9 THR 40 H 0.08 0.02 0.05 -0.55 8.28 7.88 1pulA9 THR 40 HA 0.04 0.11 0.52 -0.75 4.39 4.31 1pulA9 THR 40 HB 0.02 -0.01 -0.07 -0.04 4.32 4.21 1pulA9 THR 40 HG23 -0.08 -0.00 -0.04 -0.04 1.22 1.05 1pulA9 GLU 41 H -0.02 -0.01 0.14 -0.55 8.60 8.16 1pulA9 GLU 41 HA -0.12 0.26 0.94 -0.75 4.29 4.61 1pulA9 GLU 41 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.10 1pulA9 GLU 41 HB3 -0.05 0.08 -0.00 -0.04 1.99 1.98 1pulA9 GLU 41 HG2 -0.07 0.09 -0.15 -0.04 2.34 2.16 1pulA9 GLU 41 HG3 -0.03 -0.09 -0.11 -0.04 2.34 2.06 1pulA9 MET 42 H -0.12 0.40 0.23 -0.55 8.47 8.43 1pulA9 MET 42 HA -0.04 0.13 0.92 -0.75 4.52 4.78 1pulA9 MET 42 HB2 -0.15 0.10 0.03 -0.04 2.15 2.10 1pulA9 MET 42 HB3 -0.08 -0.05 -0.04 -0.04 2.03 1.83 1pulA9 MET 42 HG2 -0.16 0.04 -0.25 -0.04 2.63 2.22 1pulA9 MET 42 HG3 -0.19 -0.03 -0.10 -0.04 2.56 2.19 1pulA9 MET 42 HE3 -0.20 -0.01 -0.11 -0.04 2.10 1.74 1pulA9 THR 43 H 0.05 0.16 0.15 -0.55 8.28 8.09 1pulA9 THR 43 HA 0.07 0.31 0.89 -0.75 4.39 4.90 1pulA9 THR 43 HB 0.05 -0.08 0.06 -0.04 4.32 4.31 1pulA9 THR 43 HG23 0.01 0.06 -0.17 -0.04 1.22 1.08 1pulA9 GLY 44 H 0.21 0.30 0.12 -0.55 8.43 8.51 1pulA9 GLY 44 HA2 0.07 0.09 0.34 -0.51 4.01 4.00 1pulA9 GLY 44 HA3 -0.01 0.16 0.31 -0.51 4.01 3.96 1pulA9 LYS 45 H 0.04 0.11 -0.15 -0.55 8.42 7.87 1pulA9 LYS 45 HA -0.01 0.13 0.37 -0.75 4.32 4.06 1pulA9 LYS 45 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 1pulA9 LYS 45 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 1pulA9 LYS 45 HG2 0.02 0.01 -0.22 -0.04 1.46 1.22 1pulA9 LYS 45 HG3 0.00 0.03 0.00 -0.04 1.46 1.45 1pulA9 LYS 45 HD2 0.01 0.04 -0.03 -0.04 1.69 1.66 1pulA9 LYS 45 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1pulA9 LYS 45 HE2 0.02 -0.07 -0.00 -0.04 2.99 2.90 1pulA9 LYS 45 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 1pulA9 ASN 46 H 0.06 0.06 -0.22 -0.55 8.53 7.89 1pulA9 ASN 46 HA 0.06 0.11 0.39 -0.75 4.76 4.57 1pulA9 ASN 46 HB2 0.04 0.03 0.10 -0.04 2.88 3.01 1pulA9 ASN 46 HB3 0.07 -0.01 0.16 -0.04 2.79 2.96 1pulA9 ASN 46 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1pulA9 ASN 46 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 1pulA9 PHE 47 H 0.22 0.64 -0.05 -0.55 8.34 8.60 1pulA9 PHE 47 HA 0.15 0.03 0.36 -0.75 4.62 4.41 1pulA9 PHE 47 HB2 0.08 -0.01 0.04 -0.04 3.15 3.23 1pulA9 PHE 47 HB3 0.08 0.06 0.04 -0.04 3.06 3.20 1pulA9 PHE 47 HD2 0.06 0.01 -0.12 -0.04 7.28 7.18 1pulA9 PHE 47 HE2 0.20 0.03 -0.10 -0.04 7.38 7.46 1pulA9 PHE 47 HZ 0.24 0.03 -0.13 -0.04 7.32 7.41 1pulA9 ASP 48 H 0.10 0.64 -0.19 -0.55 8.40 8.40 1pulA9 ASP 48 HA -0.05 -0.00 0.40 -0.75 4.63 4.23 1pulA9 ASP 48 HB2 -0.08 -0.01 0.10 -0.04 2.71 2.68 1pulA9 ASP 48 HB3 -0.03 0.14 0.15 -0.04 2.70 2.92 1pulA9 LYS 49 H 0.03 0.30 -0.52 -0.55 8.42 7.67 1pulA9 LYS 49 HA -0.03 0.08 0.59 -0.75 4.32 4.20 1pulA9 LYS 49 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 1pulA9 LYS 49 HB3 0.05 0.08 0.21 -0.04 1.79 2.09 1pulA9 LYS 49 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.27 1pulA9 LYS 49 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1pulA9 LYS 49 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 1pulA9 LYS 49 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 1pulA9 LYS 49 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1pulA9 LYS 49 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1pulA9 TRP 50 H 0.14 0.81 0.18 -0.55 7.97 8.55 1pulA9 TRP 50 HA -0.16 0.04 0.42 -0.75 4.62 4.17 1pulA9 TRP 50 HB2 -0.14 -0.01 0.10 -0.04 3.23 3.14 1pulA9 TRP 50 HB3 -0.24 0.02 0.20 -0.04 3.23 3.17 1pulA9 TRP 50 HD1 -0.54 0.02 -0.12 -0.04 7.22 6.54 1pulA9 TRP 50 HE1 -0.12 0.01 -0.09 -0.04 10.20 9.95 1pulA9 TRP 50 HE3 -0.23 0.01 0.03 -0.04 7.59 7.36 1pulA9 TRP 50 HZ2 -2.74 0.01 -0.04 -0.04 7.44 4.62 1pulA9 TRP 50 HZ3 -0.42 0.00 0.01 -0.04 7.13 6.68 1pulA9 TRP 50 HH2 -2.02 -0.07 0.01 -0.04 7.19 5.06 1pulA9 LEU 51 H -0.18 0.55 -0.32 -0.55 8.37 7.87 1pulA9 LEU 51 HA -0.49 0.11 0.36 -0.75 4.35 3.58 1pulA9 LEU 51 HB2 -0.69 0.13 0.03 -0.04 1.64 1.06 1pulA9 LEU 51 HB3 -0.26 0.01 -0.06 -0.04 1.64 1.29 1pulA9 LEU 51 HG -0.12 -0.20 -0.27 -0.04 1.64 1.01 1pulA9 LEU 51 HD13 -0.11 0.02 -0.09 -0.04 0.93 0.71 1pulA9 LEU 51 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 1pulA9 LYS 52 H -0.15 0.36 -0.24 -0.55 8.42 7.83 1pulA9 LYS 52 HA -0.10 -0.13 0.53 -0.75 4.32 3.86 1pulA9 LYS 52 HB2 -0.08 0.51 0.33 -0.04 1.87 2.59 1pulA9 LYS 52 HB3 -0.08 0.04 0.15 -0.04 1.79 1.86 1pulA9 LYS 52 HG2 -0.05 0.02 0.02 -0.04 1.46 1.41 1pulA9 LYS 52 HG3 -0.06 -0.04 0.05 -0.04 1.46 1.36 1pulA9 LYS 52 HD2 -0.05 -0.15 0.03 -0.04 1.69 1.47 1pulA9 LYS 52 HD3 -0.05 0.08 0.04 -0.04 1.68 1.71 1pulA9 LYS 52 HE2 -0.03 0.04 -0.00 -0.04 2.99 2.96 1pulA9 LYS 52 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.87 1pulA9 ASP 53 H -0.16 0.56 -0.13 -0.55 8.40 8.12 1pulA9 ASP 53 HA -0.10 0.05 0.37 -0.75 4.63 4.19 1pulA9 ASP 53 HB2 -0.09 -0.02 0.10 -0.04 2.71 2.65 1pulA9 ASP 53 HB3 -0.19 0.07 0.08 -0.04 2.70 2.62 1pulA9 ALA 54 H -0.35 0.24 -0.27 -0.55 8.40 7.47 1pulA9 ALA 54 HA -0.25 0.09 0.47 -0.75 4.34 3.90 1pulA9 ALA 54 HB3 -0.51 -0.00 0.08 -0.04 1.41 0.93 1pulA9 GLY 55 H -0.17 0.20 -0.48 -0.55 8.43 7.44 1pulA9 GLY 55 HA2 -0.08 -0.04 0.33 -0.51 4.01 3.71 1pulA9 GLY 55 HA3 -0.07 0.18 0.60 -0.51 4.01 4.21 1pulA9 VAL 56 H -0.11 0.42 0.16 -0.55 8.24 8.15 1pulA9 VAL 56 HA -0.02 0.25 0.73 -0.75 4.13 4.33 1pulA9 VAL 56 HB -0.04 -0.04 -0.06 -0.04 2.12 1.94 1pulA9 VAL 56 HG13 0.05 -0.00 0.02 -0.04 0.97 0.99 1pulA9 VAL 56 HG23 -0.04 0.02 -0.31 -0.04 0.95 0.57 1pulA9 LEU 57 H -0.07 0.08 0.05 -0.55 8.37 7.88 1pulA9 LEU 57 HA 0.02 0.17 0.45 -0.75 4.35 4.23 1pulA9 LEU 57 HB2 -0.10 -0.08 -0.25 -0.04 1.64 1.17 1pulA9 LEU 57 HB3 -0.07 -0.01 -0.12 -0.04 1.64 1.40 1pulA9 LEU 57 HG -0.01 0.01 -0.26 -0.04 1.64 1.33 1pulA9 LEU 57 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 1pulA9 LEU 57 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 1pulA9 ASP 58 H -0.03 -0.01 -0.11 -0.55 8.40 7.70 1pulA9 ASP 58 HA 0.00 0.32 0.86 -0.75 4.63 5.05 1pulA9 ASP 58 HB2 -0.02 0.04 -0.10 -0.04 2.71 2.59 1pulA9 ASP 58 HB3 -0.02 -0.11 0.18 -0.04 2.70 2.70 1pulA9 ASN 59 H -0.02 0.15 0.10 -0.55 8.53 8.21 1pulA9 ASN 59 HA -0.02 0.10 0.32 -0.75 4.76 4.41 1pulA9 ASN 59 HB2 -0.00 0.14 -0.30 -0.04 2.88 2.68 1pulA9 ASN 59 HB3 -0.01 0.03 0.18 -0.04 2.79 2.95 1pulA9 ASN 59 HD21 -0.00 -0.03 -0.22 -0.04 7.03 6.73 1pulA9 ASN 59 HD22 -0.02 0.61 -0.03 -0.04 7.74 8.26 1pulA9 LYS 60 H -0.01 -0.02 -0.67 -0.55 8.42 7.16 1pulA9 LYS 60 HA -0.00 -0.00 0.28 -0.75 4.32 3.85 1pulA9 LYS 60 HB2 -0.00 0.27 0.20 -0.04 1.87 2.29 1pulA9 LYS 60 HB3 -0.00 0.00 0.01 -0.04 1.79 1.76 1pulA9 LYS 60 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.36 1pulA9 LYS 60 HG3 -0.01 -0.09 -0.32 -0.04 1.46 1.00 1pulA9 LYS 60 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.63 1pulA9 LYS 60 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1pulA9 LYS 60 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1pulA9 LYS 60 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1pulA9 ALA 61 H 0.00 0.64 -0.51 -0.55 8.40 7.98 1pulA9 ALA 61 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1pulA9 ALA 61 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1pulA9 ILE 62 H 0.01 0.37 -0.29 -0.55 8.25 7.79 1pulA9 ILE 62 HA 0.03 0.05 0.56 -0.75 4.18 4.06 1pulA9 ILE 62 HB 0.02 0.02 0.04 -0.04 1.89 1.92 1pulA9 ILE 62 HG12 0.03 -0.03 -0.15 -0.04 1.49 1.30 1pulA9 ILE 62 HG13 0.02 0.06 -0.15 -0.04 1.21 1.10 1pulA9 ILE 62 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.86 1pulA9 ILE 62 HD13 0.03 -0.08 -0.41 -0.04 0.88 0.38 1pulA9 THR 63 H 0.03 0.12 0.20 -0.55 8.28 8.09 1pulA9 THR 63 HA 0.02 0.23 0.66 -0.75 4.39 4.54 1pulA9 THR 63 HB 0.02 -0.10 0.08 -0.04 4.32 4.28 1pulA9 THR 63 HG23 0.02 0.09 -0.00 -0.04 1.22 1.29 1pulA9 GLY 64 H 0.01 0.28 0.19 -0.55 8.43 8.37 1pulA9 GLY 64 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1pulA9 GLY 64 HA3 0.01 0.11 0.33 -0.51 4.01 3.96 1pulA9 THR 65 H 0.02 0.06 -0.38 -0.55 8.28 7.43 1pulA9 THR 65 HA 0.02 0.15 0.55 -0.75 4.39 4.36 1pulA9 THR 65 HB 0.02 0.04 0.05 -0.04 4.32 4.39 1pulA9 THR 65 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1pulA9 MET 66 H 0.04 0.14 -0.12 -0.55 8.47 7.98 1pulA9 MET 66 HA 0.05 0.10 0.43 -0.75 4.52 4.34 1pulA9 MET 66 HB2 0.05 0.02 0.11 -0.04 2.15 2.30 1pulA9 MET 66 HB3 0.06 0.05 0.21 -0.04 2.03 2.30 1pulA9 MET 66 HG2 0.09 0.06 -0.02 -0.04 2.63 2.71 1pulA9 MET 66 HG3 0.10 -0.00 -0.28 -0.04 2.56 2.34 1pulA9 MET 66 HE3 0.26 0.00 -0.08 -0.04 2.10 2.23 1pulA9 THR 67 H 0.06 0.50 0.01 -0.55 8.28 8.30 1pulA9 THR 67 HA 0.11 0.06 0.40 -0.75 4.39 4.20 1pulA9 THR 67 HB 0.10 0.08 0.06 -0.04 4.32 4.52 1pulA9 THR 67 HG23 0.04 0.12 -0.03 -0.04 1.22 1.31 1pulA9 GLY 68 H 0.05 0.29 -0.45 -0.55 8.43 7.78 1pulA9 GLY 68 HA2 0.09 -0.01 0.40 -0.51 4.01 3.98 1pulA9 GLY 68 HA3 0.05 0.17 0.33 -0.51 4.01 4.05 1pulA9 ILE 69 H 0.04 0.53 -0.19 -0.55 8.25 8.08 1pulA9 ILE 69 HA 0.01 0.04 0.46 -0.75 4.18 3.93 1pulA9 ILE 69 HB 0.01 0.10 0.19 -0.04 1.89 2.14 1pulA9 ILE 69 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1pulA9 ILE 69 HG13 0.02 0.17 0.15 -0.04 1.21 1.51 1pulA9 ILE 69 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1pulA9 ILE 69 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.81 1pulA9 ALA 70 H 0.01 0.56 -0.17 -0.55 8.40 8.26 1pulA9 ALA 70 HA -0.23 0.03 0.38 -0.75 4.34 3.77 1pulA9 ALA 70 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1pulA9 PHE 71 H 0.16 0.69 -0.13 -0.55 8.34 8.51 1pulA9 PHE 71 HA -0.09 -0.04 0.43 -0.75 4.62 4.17 1pulA9 PHE 71 HB2 0.03 0.02 0.09 -0.04 3.15 3.25 1pulA9 PHE 71 HB3 -0.00 0.15 0.13 -0.04 3.06 3.30 1pulA9 PHE 71 HD2 -0.06 0.04 -0.09 -0.04 7.28 7.13 1pulA9 PHE 71 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.17 1pulA9 PHE 71 HZ -0.02 -0.15 -0.01 -0.04 7.32 7.09 1pulA9 SER 72 H 0.07 0.55 -0.20 -0.55 8.46 8.34 1pulA9 SER 72 HA -0.11 -0.02 0.45 -0.75 4.49 4.06 1pulA9 SER 72 HB2 -0.02 0.15 0.16 -0.04 3.95 4.19 1pulA9 SER 72 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.91 1pulA9 LYS 73 H -0.14 0.32 -0.53 -0.55 8.42 7.52 1pulA9 LYS 73 HA -0.13 0.09 0.58 -0.75 4.32 4.11 1pulA9 LYS 73 HB2 -0.23 0.11 0.16 -0.04 1.87 1.87 1pulA9 LYS 73 HB3 -0.17 -0.06 -0.02 -0.04 1.79 1.50 1pulA9 LYS 73 HG2 -0.11 -0.04 -0.03 -0.04 1.46 1.24 1pulA9 LYS 73 HG3 -0.13 0.27 0.01 -0.04 1.46 1.57 1pulA9 LYS 73 HD2 -0.32 -0.03 -0.07 -0.04 1.69 1.23 1pulA9 LYS 73 HD3 -0.18 -0.03 -0.03 -0.04 1.68 1.40 1pulA9 LYS 73 HE2 -0.09 -0.00 -0.09 -0.04 2.99 2.77 1pulA9 LYS 73 HE3 -0.09 -0.03 -0.05 -0.04 2.99 2.78 1pulA9 VAL 74 H -0.23 0.48 0.05 -0.55 8.24 7.99 1pulA9 VAL 74 HA -0.17 0.01 0.35 -0.75 4.13 3.57 1pulA9 VAL 74 HB -0.24 -0.20 0.13 -0.04 2.12 1.77 1pulA9 VAL 74 HG13 -0.13 0.05 0.10 -0.04 0.97 0.95 1pulA9 VAL 74 HG23 -0.40 0.01 0.08 -0.04 0.95 0.60 1pulA9 THR 75 H -0.41 0.35 -0.31 -0.55 8.28 7.36 1pulA9 THR 75 HA -0.27 0.09 0.97 -0.75 4.39 4.43 1pulA9 THR 75 HB -0.28 0.13 0.04 -0.04 4.32 4.17 1pulA9 THR 75 HG23 -0.60 -0.05 -0.07 -0.04 1.22 0.46 1pulA9 GLY 76 H -0.22 0.09 0.07 -0.55 8.43 7.83 1pulA9 GLY 76 HA2 -0.10 0.08 0.43 -0.51 4.01 3.90 1pulA9 GLY 76 HA3 -0.11 0.10 0.62 -0.51 4.01 4.11 1pulA9 PRO 77 HA -0.05 0.07 0.37 -0.51 4.44 4.32 1pulA9 PRO 77 HB2 -0.05 -0.17 0.14 -0.04 2.28 2.16 1pulA9 PRO 77 HB3 -0.05 0.05 0.15 -0.04 2.02 2.13 1pulA9 PRO 77 HG2 -0.08 -0.06 0.01 -0.04 2.03 1.87 1pulA9 PRO 77 HG3 -0.06 0.03 0.10 -0.04 2.03 2.06 1pulA9 PRO 77 HD2 -0.10 0.66 0.45 -0.04 3.68 4.65 1pulA9 PRO 77 HD3 -0.07 0.06 0.24 -0.04 3.65 3.83 1pulA9 LYS 78 H -0.04 0.10 0.14 -0.55 8.42 8.07 1pulA9 LYS 78 HA -0.03 0.10 0.30 -0.75 4.32 3.94 1pulA9 LYS 78 HB2 -0.03 0.01 0.12 -0.04 1.87 1.93 1pulA9 LYS 78 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.79 1pulA9 LYS 78 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1pulA9 LYS 78 HG3 -0.03 0.06 -0.28 -0.04 1.46 1.17 1pulA9 LYS 78 HD2 -0.02 0.04 0.09 -0.04 1.69 1.76 1pulA9 LYS 78 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1pulA9 LYS 78 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 1pulA9 LYS 78 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1pulA9 LYS 79 H -0.05 -0.02 -0.32 -0.55 8.42 7.47 1pulA9 LYS 79 HA -0.05 0.00 0.19 -0.75 4.32 3.71 1pulA9 LYS 79 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.81 1pulA9 LYS 79 HB3 -0.08 -0.03 0.03 -0.04 1.79 1.67 1pulA9 LYS 79 HG2 -0.09 -0.01 -0.19 -0.04 1.46 1.13 1pulA9 LYS 79 HG3 -0.06 -0.00 -0.01 -0.04 1.46 1.34 1pulA9 LYS 79 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 1pulA9 LYS 79 HD3 -0.09 0.00 -0.02 -0.04 1.68 1.53 1pulA9 LYS 79 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1pulA9 LYS 79 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 1pulA9 LYS 80 H -0.10 0.17 -0.20 -0.55 8.42 7.73 1pulA9 LYS 80 HA -0.08 0.09 0.32 -0.75 4.32 3.90 1pulA9 LYS 80 HB2 -0.09 -0.04 -0.29 -0.04 1.87 1.41 1pulA9 LYS 80 HB3 -0.11 -0.20 0.27 -0.04 1.79 1.72 1pulA9 LYS 80 HG2 -0.05 -0.04 0.15 -0.04 1.46 1.48 1pulA9 LYS 80 HG3 -0.05 0.22 0.36 -0.04 1.46 1.95 1pulA9 LYS 80 HD2 -0.06 0.05 0.04 -0.04 1.69 1.68 1pulA9 LYS 80 HD3 -0.06 -0.12 0.03 -0.04 1.68 1.50 1pulA9 LYS 80 HE2 -0.03 -0.08 0.02 -0.04 2.99 2.86 1pulA9 LYS 80 HE3 -0.03 0.07 0.08 -0.04 2.99 3.08 1pulA9 ALA 81 H -0.15 0.17 0.05 -0.55 8.40 7.93 1pulA9 ALA 81 HA -0.20 0.21 0.73 -0.75 4.34 4.33 1pulA9 ALA 81 HB3 -0.22 0.00 -0.05 -0.04 1.41 1.10 1pulA9 THR 82 H -0.20 0.26 0.20 -0.55 8.28 8.00 1pulA9 THR 82 HA -0.44 0.23 0.57 -0.75 4.39 3.99 1pulA9 THR 82 HB -0.15 -0.07 0.11 -0.04 4.32 4.17 1pulA9 THR 82 HG23 -0.27 -0.04 0.17 -0.04 1.22 1.04 1pulA9 PHE 83 H -0.68 0.23 0.19 -0.55 8.34 7.53 1pulA9 PHE 83 HA -0.20 0.02 0.29 -0.75 4.62 3.97 1pulA9 PHE 83 HB2 -0.01 0.16 0.09 -0.04 3.15 3.35 1pulA9 PHE 83 HB3 0.16 -0.01 0.09 -0.04 3.06 3.26 1pulA9 PHE 83 HD2 0.12 0.01 -0.00 -0.04 7.28 7.37 1pulA9 PHE 83 HE2 0.04 0.19 0.02 -0.04 7.38 7.59 1pulA9 PHE 83 HZ 0.02 0.08 0.11 -0.04 7.32 7.49 1pulA9 ASP 84 H -0.01 0.07 -0.32 -0.55 8.40 7.60 1pulA9 ASP 84 HA -0.05 0.10 0.36 -0.75 4.63 4.28 1pulA9 ASP 84 HB2 -0.02 0.07 0.07 -0.04 2.71 2.80 1pulA9 ASP 84 HB3 -0.07 0.01 0.01 -0.04 2.70 2.62 1pulA9 GLU 85 H -0.15 0.46 -0.44 -0.55 8.60 7.92 1pulA9 GLU 85 HA -0.16 0.04 0.37 -0.75 4.29 3.78 1pulA9 GLU 85 HB2 -0.22 0.09 0.05 -0.04 2.09 1.96 1pulA9 GLU 85 HB3 -0.23 0.02 0.02 -0.04 1.99 1.77 1pulA9 GLU 85 HG2 -0.31 -0.06 -0.11 -0.04 2.34 1.82 1pulA9 GLU 85 HG3 -0.29 0.01 -0.15 -0.04 2.34 1.87 1pulA9 THR 86 H -0.21 0.29 -0.17 -0.55 8.28 7.64 1pulA9 THR 86 HA -0.05 -0.01 0.15 -0.75 4.39 3.73 1pulA9 THR 86 HB -0.29 0.11 0.02 -0.04 4.32 4.13 1pulA9 THR 86 HG23 0.41 -0.01 -0.09 -0.04 1.22 1.50 1pulA9 LYS 87 H -0.19 0.30 -0.30 -0.55 8.42 7.68 1pulA9 LYS 87 HA 0.14 0.03 0.37 -0.75 4.32 4.11 1pulA9 LYS 87 HB2 -0.26 -0.02 0.02 -0.04 1.87 1.56 1pulA9 LYS 87 HB3 -0.84 0.03 0.03 -0.04 1.79 0.96 1pulA9 LYS 87 HG2 -0.18 0.06 0.05 -0.04 1.46 1.35 1pulA9 LYS 87 HG3 -0.07 0.06 -0.00 -0.04 1.46 1.41 1pulA9 LYS 87 HD2 -0.10 -0.03 -0.04 -0.04 1.69 1.48 1pulA9 LYS 87 HD3 -0.25 -0.01 -0.09 -0.04 1.68 1.29 1pulA9 LYS 87 HE2 -0.05 0.10 -0.02 -0.04 2.99 2.98 1pulA9 LYS 87 HE3 -0.05 -0.08 -0.10 -0.04 2.99 2.71 1pulA9 LYS 88 H 0.02 0.56 -0.18 -0.55 8.42 8.27 1pulA9 LYS 88 HA 0.27 0.03 0.45 -0.75 4.32 4.33 1pulA9 LYS 88 HB2 0.01 0.23 0.21 -0.04 1.87 2.27 1pulA9 LYS 88 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.75 1pulA9 LYS 88 HG2 0.27 -0.06 0.02 -0.04 1.46 1.65 1pulA9 LYS 88 HG3 0.07 0.03 0.01 -0.04 1.46 1.53 1pulA9 LYS 88 HD2 -0.04 0.04 -0.10 -0.04 1.69 1.55 1pulA9 LYS 88 HD3 -0.06 -0.03 -0.08 -0.04 1.68 1.47 1pulA9 LYS 88 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 1pulA9 LYS 88 HE3 0.11 -0.04 -0.03 -0.04 2.99 2.99 1pulA9 VAL 89 H 0.07 0.68 0.07 -0.55 8.24 8.51 1pulA9 VAL 89 HA 0.16 0.01 0.20 -0.75 4.13 3.74 1pulA9 VAL 89 HB -0.02 0.05 -0.00 -0.04 2.12 2.11 1pulA9 VAL 89 HG13 -0.09 0.08 -0.09 -0.04 0.97 0.84 1pulA9 VAL 89 HG23 0.25 -0.02 -0.12 -0.04 0.95 1.02 1pulA9 LEU 90 H 0.32 0.46 -0.27 -0.55 8.37 8.33 1pulA9 LEU 90 HA 0.35 0.03 0.37 -0.75 4.35 4.35 1pulA9 LEU 90 HB2 0.55 -0.01 0.09 -0.04 1.64 2.23 1pulA9 LEU 90 HB3 0.60 0.12 0.08 -0.04 1.64 2.40 1pulA9 LEU 90 HG 0.24 -0.02 -0.13 -0.04 1.64 1.69 1pulA9 LEU 90 HD13 0.28 -0.01 0.00 -0.04 0.93 1.16 1pulA9 LEU 90 HD23 0.44 -0.01 -0.06 -0.04 0.89 1.21 1pulA9 ALA 91 H 0.34 0.40 -0.31 -0.55 8.40 8.28 1pulA9 ALA 91 HA 0.17 -0.00 0.55 -0.75 4.34 4.30 1pulA9 ALA 91 HB3 0.18 0.03 0.15 -0.04 1.41 1.73 1pulA9 PHE 92 H 0.40 0.75 -0.01 -0.55 8.34 8.93 1pulA9 PHE 92 HA 0.07 -0.00 0.37 -0.75 4.62 4.30 1pulA9 PHE 92 HB2 0.09 0.10 0.11 -0.04 3.15 3.41 1pulA9 PHE 92 HB3 0.07 -0.03 -0.05 -0.04 3.06 3.00 1pulA9 PHE 92 HD2 0.06 0.18 0.02 -0.04 7.28 7.48 1pulA9 PHE 92 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1pulA9 PHE 92 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 1pulA9 VAL 93 H 0.27 0.56 -0.15 -0.55 8.24 8.36 1pulA9 VAL 93 HA 0.15 -0.00 0.40 -0.75 4.13 3.92 1pulA9 VAL 93 HB 0.12 0.06 0.01 -0.04 2.12 2.26 1pulA9 VAL 93 HG13 0.18 -0.00 0.03 -0.04 0.97 1.14 1pulA9 VAL 93 HG23 0.19 0.06 0.08 -0.04 0.95 1.24 1pulA9 ALA 94 H 0.14 0.40 -0.23 -0.55 8.40 8.16 1pulA9 ALA 94 HA 0.05 0.05 0.43 -0.75 4.34 4.12 1pulA9 ALA 94 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 1pulA9 GLU 95 H 0.05 0.79 -0.07 -0.55 8.60 8.82 1pulA9 GLU 95 HA 0.00 -0.09 0.34 -0.75 4.29 3.79 1pulA9 GLU 95 HB2 -0.05 0.02 0.14 -0.04 2.09 2.16 1pulA9 GLU 95 HB3 -0.07 0.09 0.14 -0.04 1.99 2.10 1pulA9 GLU 95 HG2 -0.04 0.04 -0.14 -0.04 2.34 2.16 1pulA9 GLU 95 HG3 -0.04 -0.13 0.09 -0.04 2.34 2.23 1pulA9 ASP 96 H 0.06 0.60 -0.14 -0.55 8.40 8.37 1pulA9 ASP 96 HA 0.04 0.02 0.34 -0.75 4.63 4.26 1pulA9 ASP 96 HB2 0.11 0.09 0.13 -0.04 2.71 3.00 1pulA9 ASP 96 HB3 0.08 0.04 0.06 -0.04 2.70 2.84 1pulA9 ARG 97 H 0.05 0.39 -0.34 -0.55 8.46 8.01 1pulA9 ARG 97 HA 0.03 0.08 0.54 -0.75 4.34 4.23 1pulA9 ARG 97 HB2 0.04 0.03 0.06 -0.04 1.90 1.99 1pulA9 ARG 97 HB3 0.03 0.08 0.14 -0.04 1.80 2.01 1pulA9 ARG 97 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 1pulA9 ARG 97 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.57 1pulA9 ARG 97 HD2 0.01 0.00 -0.11 -0.04 3.22 3.09 1pulA9 ARG 97 HD3 0.01 -0.03 -0.53 -0.04 3.22 2.62 1pulA9 ALA 98 H 0.02 0.78 0.02 -0.55 8.40 8.68 1pulA9 ALA 98 HA 0.01 -0.04 0.33 -0.75 4.34 3.88 1pulA9 ALA 98 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1pulA9 ARG 99 H 0.01 0.72 -0.09 -0.55 8.46 8.55 1pulA9 ARG 99 HA 0.00 -0.05 0.23 -0.75 4.34 3.77 1pulA9 ARG 99 HB2 0.00 -0.04 0.12 -0.04 1.90 1.93 1pulA9 ARG 99 HB3 0.00 0.05 0.14 -0.04 1.80 1.95 1pulA9 ARG 99 HG2 0.01 0.02 -0.34 -0.04 1.67 1.32 1pulA9 ARG 99 HG3 0.01 -0.09 -0.05 -0.04 1.67 1.50 1pulA9 ARG 99 HD2 0.01 0.17 0.06 -0.04 3.22 3.43 1pulA9 ARG 99 HD3 0.02 0.10 -0.08 -0.04 3.22 3.22 1pulA9 GLN 100 H 0.01 0.21 -0.59 -0.55 8.47 7.55 1pulA9 GLN 100 HA 0.01 0.06 0.55 -0.75 4.36 4.22 1pulA9 GLN 100 HB2 0.02 0.13 0.12 -0.04 2.15 2.38 1pulA9 GLN 100 HB3 0.01 -0.07 0.04 -0.04 2.02 1.96 1pulA9 GLN 100 HG2 0.02 -0.06 0.02 -0.04 2.40 2.33 1pulA9 GLN 100 HG3 0.02 0.11 0.06 -0.04 2.39 2.54 1pulA9 GLN 100 HE21 0.03 0.52 0.02 -0.04 6.97 7.50 1pulA9 GLN 100 HE22 0.03 -0.13 -0.02 -0.04 7.69 7.53 1pulA9 SER 101 H 0.01 0.28 -0.30 -0.55 8.46 7.89 1pulA9 SER 101 HA 0.00 0.12 0.77 -0.75 4.49 4.63 1pulA9 SER 101 HB2 0.01 0.00 0.04 -0.04 3.95 3.95 1pulA9 SER 101 HB3 0.00 -0.09 0.18 -0.04 3.93 3.99 1pulA9 LYS 102 H 0.00 0.35 0.18 -0.55 8.42 8.40 1pulA9 LYS 102 HA 0.00 0.17 0.83 -0.75 4.32 4.56 1pulA9 LYS 102 HB2 -0.00 -0.13 0.19 -0.04 1.87 1.89 1pulA9 LYS 102 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 1pulA9 LYS 102 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1pulA9 LYS 102 HG3 -0.00 -0.01 -0.17 -0.04 1.46 1.23 1pulA9 LYS 102 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1pulA9 LYS 102 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1pulA9 LYS 102 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.91 1pulA9 LYS 102 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1pulA9 LYS 103 H 0.00 0.03 -0.08 -0.55 8.42 7.82 1pulA9 LYS 103 HA 0.00 0.10 0.26 -0.75 4.32 3.93 1pulA9 LYS 103 HB2 0.00 0.40 0.39 -0.04 1.87 2.62 1pulA9 LYS 103 HB3 -0.00 -0.10 -0.04 -0.04 1.79 1.61 1pulA9 LYS 103 HG2 -0.00 -0.13 -0.21 -0.04 1.46 1.08 1pulA9 LYS 103 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1pulA9 LYS 103 HD2 0.00 0.09 0.03 -0.04 1.69 1.77 1pulA9 LYS 103 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 1pulA9 LYS 103 HE2 -0.00 -0.07 -0.03 -0.04 2.99 2.85 1pulA9 LYS 103 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1pulA9 PRO 104 HA -0.00 0.09 0.40 -0.51 4.44 4.42 1pulA9 PRO 104 HB2 -0.00 -0.24 0.03 -0.04 2.28 2.03 1pulA9 PRO 104 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 1pulA9 PRO 104 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 1pulA9 PRO 104 HG3 -0.00 0.12 0.04 -0.04 2.03 2.15 1pulA9 PRO 104 HD2 -0.00 0.05 0.13 -0.04 3.68 3.81 1pulA9 PRO 104 HD3 -0.00 0.26 0.02 -0.04 3.65 3.89 1pulA9 ILE 105 H -0.00 0.23 0.24 -0.55 8.25 8.17 1pulA9 ILE 105 HA 0.00 0.17 0.54 -0.75 4.18 4.14 1pulA9 ILE 105 HB -0.01 0.06 0.15 -0.04 1.89 2.05 1pulA9 ILE 105 HG12 0.00 0.07 0.01 -0.04 1.49 1.53 1pulA9 ILE 105 HG13 0.02 -0.03 -0.38 -0.04 1.21 0.78 1pulA9 ILE 105 HG23 -0.01 0.01 0.15 -0.04 0.93 1.03 1pulA9 ILE 105 HD13 0.03 -0.00 0.05 -0.04 0.88 0.92 1pulA9 GLN 106 H 0.00 0.12 0.03 -0.55 8.47 8.08 1pulA9 GLN 106 HA 0.00 0.12 0.35 -0.75 4.36 4.07 1pulA9 GLN 106 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 1pulA9 GLN 106 HB3 0.00 -0.02 0.07 -0.04 2.02 2.04 1pulA9 GLN 106 HG2 0.01 0.06 -0.02 -0.04 2.40 2.40 1pulA9 GLN 106 HG3 -0.00 0.01 -0.19 -0.04 2.39 2.17 1pulA9 GLN 106 HE21 -0.02 -0.11 0.14 -0.04 6.97 6.94 1pulA9 GLN 106 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 1pulA9 ASP 107 H -0.01 0.04 -0.31 -0.55 8.40 7.58 1pulA9 ASP 107 HA -0.02 0.09 0.42 -0.75 4.63 4.37 1pulA9 ASP 107 HB2 -0.01 0.00 0.06 -0.04 2.71 2.72 1pulA9 ASP 107 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 1pulA9 GLU 108 H -0.01 0.22 -0.44 -0.55 8.60 7.82 1pulA9 GLU 108 HA -0.01 0.07 0.40 -0.75 4.29 3.99 1pulA9 GLU 108 HB2 -0.00 0.14 0.18 -0.04 2.09 2.37 1pulA9 GLU 108 HB3 0.00 0.04 0.15 -0.04 1.99 2.14 1pulA9 GLU 108 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 1pulA9 GLU 108 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24 1pulA9 LEU 109 H -0.02 0.73 0.02 -0.55 8.37 8.56 1pulA9 LEU 109 HA -0.06 0.05 0.42 -0.75 4.35 4.01 1pulA9 LEU 109 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 1pulA9 LEU 109 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 1pulA9 LEU 109 HG -0.24 -0.03 -0.14 -0.04 1.64 1.19 1pulA9 LEU 109 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.69 1pulA9 LEU 109 HD23 -0.24 -0.00 -0.06 -0.04 0.89 0.54 1pulA9 ASP 110 H -0.05 0.58 -0.24 -0.55 8.40 8.14 1pulA9 ASP 110 HA -0.09 -0.01 0.42 -0.75 4.63 4.20 1pulA9 ASP 110 HB2 -0.04 0.07 0.12 -0.04 2.71 2.81 1pulA9 ASP 110 HB3 -0.04 0.10 0.16 -0.04 2.70 2.89 1pulA9 ALA 111 H -0.04 0.58 -0.21 -0.55 8.40 8.18 1pulA9 ALA 111 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 1pulA9 ALA 111 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 1pulA9 ILE 112 H -0.05 0.63 -0.06 -0.55 8.25 8.22 1pulA9 ILE 112 HA -0.04 0.03 0.38 -0.75 4.18 3.80 1pulA9 ILE 112 HB -0.07 0.07 0.18 -0.04 1.89 2.03 1pulA9 ILE 112 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.46 1pulA9 ILE 112 HG13 -0.03 0.33 0.12 -0.04 1.21 1.60 1pulA9 ILE 112 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1pulA9 ILE 112 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1pulA9 THR 113 H -0.13 0.71 -0.18 -0.55 8.28 8.13 1pulA9 THR 113 HA -0.29 -0.01 0.30 -0.75 4.39 3.63 1pulA9 THR 113 HB -0.17 0.08 0.14 -0.04 4.32 4.33 1pulA9 THR 113 HG23 -0.30 -0.03 -0.07 -0.04 1.22 0.77 1pulA9 GLU 114 H -0.10 0.67 -0.09 -0.55 8.60 8.54 1pulA9 GLU 114 HA -0.09 0.00 0.51 -0.75 4.29 3.95 1pulA9 GLU 114 HB2 -0.05 -0.06 0.06 -0.04 2.09 2.00 1pulA9 GLU 114 HB3 -0.06 -0.01 0.10 -0.04 1.99 1.98 1pulA9 GLU 114 HG2 -0.04 -0.07 -0.03 -0.04 2.34 2.16 1pulA9 GLU 114 HG3 -0.06 0.22 0.29 -0.04 2.34 2.76 1pulA9 LYS 115 H -0.06 0.76 -0.05 -0.55 8.42 8.51 1pulA9 LYS 115 HA -0.03 -0.01 0.41 -0.75 4.32 3.93 1pulA9 LYS 115 HB2 -0.04 0.13 0.15 -0.04 1.87 2.07 1pulA9 LYS 115 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 1pulA9 LYS 115 HG2 -0.02 -0.07 0.03 -0.04 1.46 1.35 1pulA9 LYS 115 HG3 -0.03 0.23 0.07 -0.04 1.46 1.69 1pulA9 LYS 115 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 1pulA9 LYS 115 HD3 -0.02 0.00 -0.10 -0.04 1.68 1.52 1pulA9 LYS 115 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 1pulA9 LYS 115 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1pulA9 LEU 116 H -0.07 0.47 -0.31 -0.55 8.37 7.91 1pulA9 LEU 116 HA 0.02 0.08 0.46 -0.75 4.35 4.15 1pulA9 LEU 116 HB2 -0.17 0.12 0.11 -0.04 1.64 1.65 1pulA9 LEU 116 HB3 0.08 -0.05 -0.01 -0.04 1.64 1.62 1pulA9 LEU 116 HG -0.01 0.31 0.10 -0.04 1.64 2.00 1pulA9 LEU 116 HD13 0.11 -0.05 -0.08 -0.04 0.93 0.87 1pulA9 LEU 116 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.95 1pulA9 ALA 117 H -0.10 0.42 -0.12 -0.55 8.40 8.05 1pulA9 ALA 117 HA -0.04 0.01 0.49 -0.75 4.34 4.05 1pulA9 ALA 117 HB3 -0.08 0.01 0.15 -0.04 1.41 1.45 1pulA9 LYS 118 H -0.04 0.69 -0.17 -0.55 8.42 8.34 1pulA9 LYS 118 HA -0.02 -0.01 0.46 -0.75 4.32 4.00 1pulA9 LYS 118 HB2 -0.03 0.02 0.07 -0.04 1.87 1.89 1pulA9 LYS 118 HB3 -0.02 0.10 0.12 -0.04 1.79 1.95 1pulA9 LYS 118 HG2 -0.01 0.01 0.02 -0.04 1.46 1.43 1pulA9 LYS 118 HG3 -0.01 -0.06 0.10 -0.04 1.46 1.45 1pulA9 LYS 118 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.60 1pulA9 LYS 118 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1pulA9 LYS 118 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 1pulA9 LYS 118 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1pulA9 LEU 119 H -0.01 0.18 -0.76 -0.55 8.37 7.24 1pulA9 LEU 119 HA 0.00 0.02 0.49 -0.75 4.35 4.10 1pulA9 LEU 119 HB2 0.01 0.12 0.20 -0.04 1.64 1.93 1pulA9 LEU 119 HB3 0.03 0.19 0.18 -0.04 1.64 2.00 1pulA9 LEU 119 HG 0.01 -0.02 0.20 -0.04 1.64 1.79 1pulA9 LEU 119 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 1pulA9 LEU 119 HD23 0.02 -0.02 0.06 -0.04 0.89 0.90 1pulA9 GLU 120 H 0.00 0.18 -1.36 -0.55 8.60 6.87 1pulA9 GLU 120 HA 0.01 0.01 0.13 -0.75 4.29 3.68 1pulA9 GLU 120 HB2 0.02 0.25 0.23 -0.04 2.09 2.55 1pulA9 GLU 120 HB3 0.01 -0.08 0.09 -0.04 1.99 1.97 1pulA9 GLU 120 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.26 1pulA9 GLU 120 HG3 0.00 0.03 -0.30 -0.04 2.34 2.03