============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 13 1.000 7.318 11.324 -1.240 -99.200 -91.000 TYR 28 0.840 3.293 6.690 -4.128 -99.200 -91.000 HIS 45 0.900 -14.474 3.563 13.833 -99.200 -91.000 PHE 51 1.000 -7.283 5.306 4.393 -99.200 -91.000 PHE 52 1.000 -15.548 3.134 5.221 -99.200 -91.000 HIS 54 0.900 -10.948 -6.694 2.266 -99.200 -91.000 TYR 65 0.840 -9.763 -6.127 -2.459 -99.200 -91.000 PHE 66 1.000 -5.265 0.795 0.571 -99.200 -91.000 HIS 67 0.900 -15.553 2.921 1.059 -99.200 -91.000 PHE 78 1.000 0.532 6.821 4.776 -99.200 -91.000 PHE 101 1.000 4.426 3.449 5.060 -99.200 -91.000 TYR 102 0.840 4.390 8.356 8.544 -99.200 -91.000 TYR 105 0.840 11.605 6.947 3.843 -99.200 -91.000 PHE 110 1.000 5.335 16.700 -0.083 -99.200 -91.000 PHE 111 1.000 0.474 12.733 2.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wloA9 MET 1 HA 0.02 -0.12 0.20 -0.75 4.52 3.86 1wloA9 MET 1 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1wloA9 MET 1 HB3 0.04 0.01 -0.07 -0.04 2.03 1.97 1wloA9 MET 1 HG2 0.02 -0.04 0.05 -0.04 2.63 2.62 1wloA9 MET 1 HG3 0.02 -0.03 0.03 -0.04 2.56 2.54 1wloA9 MET 1 HE3 0.02 -0.02 0.03 -0.04 2.10 2.09 1wloA9 VAL 2 H 0.02 0.04 -0.03 -0.55 8.24 7.71 1wloA9 VAL 2 HA -0.00 0.02 0.39 -0.75 4.13 3.79 1wloA9 VAL 2 HB 0.06 0.24 0.12 -0.04 2.12 2.51 1wloA9 VAL 2 HG13 0.04 -0.00 0.04 -0.04 0.97 1.00 1wloA9 VAL 2 HG23 0.09 -0.00 -0.11 -0.04 0.95 0.89 1wloA9 PRO 3 HA 0.00 0.19 0.50 -0.51 4.44 4.63 1wloA9 PRO 3 HB2 -0.01 -0.11 0.10 -0.04 2.28 2.22 1wloA9 PRO 3 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.09 1wloA9 PRO 3 HG2 -0.04 0.16 0.10 -0.04 2.03 2.21 1wloA9 PRO 3 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 1wloA9 PRO 3 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 1wloA9 PRO 3 HD3 -0.03 0.19 0.17 -0.04 3.65 3.94 1wloA9 PRO 4 HA 0.02 0.19 0.53 -0.51 4.44 4.68 1wloA9 PRO 4 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 1wloA9 PRO 4 HB3 0.02 0.09 0.08 -0.04 2.02 2.16 1wloA9 PRO 4 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1wloA9 PRO 4 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1wloA9 PRO 4 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1wloA9 PRO 4 HD3 0.01 0.20 0.23 -0.04 3.65 4.04 1wloA9 LYS 5 H 0.01 0.16 0.04 -0.55 8.42 8.08 1wloA9 LYS 5 HA 0.02 0.09 0.36 -0.75 4.32 4.03 1wloA9 LYS 5 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.82 1wloA9 LYS 5 HB3 0.01 0.19 0.13 -0.04 1.79 2.09 1wloA9 LYS 5 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 1wloA9 LYS 5 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 1wloA9 LYS 5 HD2 0.01 0.12 0.04 -0.04 1.69 1.82 1wloA9 LYS 5 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1wloA9 LYS 5 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 1wloA9 LYS 5 HE3 -0.00 0.08 -0.05 -0.04 2.99 2.98 1wloA9 LEU 6 H -0.00 0.03 -0.47 -0.55 8.37 7.37 1wloA9 LEU 6 HA -0.01 0.11 0.56 -0.75 4.35 4.26 1wloA9 LEU 6 HB2 -0.05 0.28 0.21 -0.04 1.64 2.04 1wloA9 LEU 6 HB3 -0.02 0.00 0.11 -0.04 1.64 1.69 1wloA9 LEU 6 HG -0.19 0.13 0.06 -0.04 1.64 1.60 1wloA9 LEU 6 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1wloA9 LEU 6 HD23 -0.07 -0.06 0.07 -0.04 0.89 0.80 1wloA9 LYS 7 H 0.02 0.63 -0.01 -0.55 8.42 8.50 1wloA9 LYS 7 HA 0.04 -0.01 0.35 -0.75 4.32 3.94 1wloA9 LYS 7 HB2 0.05 0.22 0.11 -0.04 1.87 2.21 1wloA9 LYS 7 HB3 0.04 -0.06 0.10 -0.04 1.79 1.83 1wloA9 LYS 7 HG2 0.07 -0.04 -0.00 -0.04 1.46 1.44 1wloA9 LYS 7 HG3 0.10 -0.13 0.14 -0.04 1.46 1.52 1wloA9 LYS 7 HD2 0.13 -0.06 0.05 -0.04 1.69 1.78 1wloA9 LYS 7 HD3 0.07 0.27 0.07 -0.04 1.68 2.05 1wloA9 LYS 7 HE2 0.09 -0.09 0.02 -0.04 2.99 2.98 1wloA9 LYS 7 HE3 0.11 -0.04 0.03 -0.04 2.99 3.05 1wloA9 GLN 8 H 0.03 0.57 -0.76 -0.55 8.47 7.76 1wloA9 GLN 8 HA 0.04 -0.03 0.39 -0.75 4.36 4.01 1wloA9 GLN 8 HB2 0.03 0.16 0.11 -0.04 2.15 2.40 1wloA9 GLN 8 HB3 0.04 -0.07 -0.07 -0.04 2.02 1.88 1wloA9 GLN 8 HG2 0.03 -0.07 -0.02 -0.04 2.40 2.31 1wloA9 GLN 8 HG3 0.03 0.03 -0.11 -0.04 2.39 2.30 1wloA9 GLN 8 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1wloA9 GLN 8 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.60 1wloA9 ALA 9 H 0.05 0.46 -0.02 -0.55 8.40 8.33 1wloA9 ALA 9 HA 0.13 -0.02 0.38 -0.75 4.34 4.08 1wloA9 ALA 9 HB3 0.16 0.03 0.11 -0.04 1.41 1.68 1wloA9 LEU 10 H -0.04 0.54 -0.12 -0.55 8.37 8.20 1wloA9 LEU 10 HA -0.33 -0.06 0.34 -0.75 4.35 3.55 1wloA9 LEU 10 HB2 -0.37 0.04 0.15 -0.04 1.64 1.42 1wloA9 LEU 10 HB3 -2.16 0.04 0.04 -0.04 1.64 -0.49 1wloA9 LEU 10 HG -0.05 0.08 -0.06 -0.04 1.64 1.56 1wloA9 LEU 10 HD13 0.17 0.01 -0.05 -0.04 0.93 1.02 1wloA9 LEU 10 HD23 -0.18 -0.05 -0.08 -0.04 0.89 0.54 1wloA9 GLU 11 H -0.05 0.60 0.01 -0.55 8.60 8.61 1wloA9 GLU 11 HA 0.22 -0.02 0.35 -0.75 4.29 4.09 1wloA9 GLU 11 HB2 0.07 0.14 0.18 -0.04 2.09 2.44 1wloA9 GLU 11 HB3 0.10 -0.07 -0.01 -0.04 1.99 1.97 1wloA9 GLU 11 HG2 0.25 -0.05 0.08 -0.04 2.34 2.57 1wloA9 GLU 11 HG3 0.13 0.14 0.13 -0.04 2.34 2.71 1wloA9 LEU 12 H 0.07 0.85 -0.21 -0.55 8.37 8.54 1wloA9 LEU 12 HA 0.07 -0.06 0.36 -0.75 4.35 3.97 1wloA9 LEU 12 HB2 0.05 -0.05 0.08 -0.04 1.64 1.67 1wloA9 LEU 12 HB3 0.08 0.10 0.20 -0.04 1.64 1.98 1wloA9 LEU 12 HG 0.01 -0.02 -0.23 -0.04 1.64 1.35 1wloA9 LEU 12 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1wloA9 LEU 12 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1wloA9 PHE 13 H 0.21 1.07 -0.02 -0.55 8.34 9.05 1wloA9 PHE 13 HA 0.05 -0.10 0.39 -0.75 4.62 4.21 1wloA9 PHE 13 HB2 0.05 0.19 0.16 -0.04 3.15 3.51 1wloA9 PHE 13 HB3 0.04 0.06 0.24 -0.04 3.06 3.36 1wloA9 PHE 13 HD2 0.19 0.10 -0.29 -0.04 7.28 7.24 1wloA9 PHE 13 HE2 0.25 -0.03 -0.13 -0.04 7.38 7.43 1wloA9 PHE 13 HZ -0.37 0.01 -0.11 -0.04 7.32 6.82 1wloA9 LYS 14 H 0.33 0.56 0.06 -0.55 8.42 8.81 1wloA9 LYS 14 HA 0.33 0.04 0.48 -0.75 4.32 4.41 1wloA9 LYS 14 HB2 0.42 -0.09 0.22 -0.04 1.87 2.39 1wloA9 LYS 14 HB3 0.28 0.05 0.09 -0.04 1.79 2.17 1wloA9 LYS 14 HG2 0.14 -0.03 0.12 -0.04 1.46 1.65 1wloA9 LYS 14 HG3 0.17 0.05 0.16 -0.04 1.46 1.80 1wloA9 LYS 14 HD2 0.04 -0.14 -0.07 -0.04 1.69 1.48 1wloA9 LYS 14 HD3 0.14 0.08 -0.00 -0.04 1.68 1.85 1wloA9 LYS 14 HE2 0.07 0.03 -0.02 -0.04 2.99 3.03 1wloA9 LYS 14 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 1wloA9 SER 15 H 0.16 0.22 -0.95 -0.55 8.46 7.35 1wloA9 SER 15 HA 0.09 0.02 0.76 -0.75 4.49 4.60 1wloA9 SER 15 HB2 0.09 0.14 0.04 -0.04 3.95 4.18 1wloA9 SER 15 HB3 0.07 0.04 0.11 -0.04 3.93 4.10 1wloA9 LEU 16 H 0.09 0.46 0.04 -0.55 8.37 8.42 1wloA9 LEU 16 HA -0.00 0.02 0.63 -0.75 4.35 4.25 1wloA9 LEU 16 HB2 -0.11 0.13 0.20 -0.04 1.64 1.81 1wloA9 LEU 16 HB3 -0.11 -0.15 0.04 -0.04 1.64 1.37 1wloA9 LEU 16 HG -0.03 0.23 -0.12 -0.04 1.64 1.69 1wloA9 LEU 16 HD13 -0.17 -0.04 -0.10 -0.04 0.93 0.57 1wloA9 LEU 16 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.78 1wloA9 PRO 17 HA 0.04 0.16 0.57 -0.51 4.44 4.70 1wloA9 PRO 17 HB2 0.01 -0.13 0.02 -0.04 2.28 2.13 1wloA9 PRO 17 HB3 0.01 0.11 0.12 -0.04 2.02 2.21 1wloA9 PRO 17 HG2 -0.02 -0.07 0.12 -0.04 2.03 2.01 1wloA9 PRO 17 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 1wloA9 PRO 17 HD2 -0.05 0.04 0.21 -0.04 3.68 3.84 1wloA9 PRO 17 HD3 -0.01 0.25 0.25 -0.04 3.65 4.10 1wloA9 LYS 18 H 0.06 0.22 0.18 -0.55 8.42 8.33 1wloA9 LYS 18 HA 0.19 0.14 0.33 -0.75 4.32 4.23 1wloA9 LYS 18 HB2 0.07 0.10 0.16 -0.04 1.87 2.16 1wloA9 LYS 18 HB3 0.05 -0.10 0.18 -0.04 1.79 1.88 1wloA9 LYS 18 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 1wloA9 LYS 18 HG3 0.12 -0.00 -0.28 -0.04 1.46 1.26 1wloA9 LYS 18 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 1wloA9 LYS 18 HD3 0.21 0.02 0.01 -0.04 1.68 1.87 1wloA9 LYS 18 HE2 -0.03 0.04 0.01 -0.04 2.99 2.96 1wloA9 LYS 18 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1wloA9 GLU 19 H 0.04 0.11 -0.08 -0.55 8.60 8.12 1wloA9 GLU 19 HA 0.04 0.05 0.31 -0.75 4.29 3.93 1wloA9 GLU 19 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 1wloA9 GLU 19 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1wloA9 GLU 19 HG2 -0.00 -0.14 -0.07 -0.04 2.34 2.08 1wloA9 GLU 19 HG3 -0.02 0.08 -0.32 -0.04 2.34 2.05 1wloA9 LEU 20 H -0.01 0.17 -0.51 -0.55 8.37 7.47 1wloA9 LEU 20 HA -0.08 -0.00 0.59 -0.75 4.35 4.10 1wloA9 LEU 20 HB2 -0.06 0.16 0.20 -0.04 1.64 1.90 1wloA9 LEU 20 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.48 1wloA9 LEU 20 HG -0.04 -0.07 0.02 -0.04 1.64 1.51 1wloA9 LEU 20 HD13 -0.05 0.02 0.04 -0.04 0.93 0.89 1wloA9 LEU 20 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 1wloA9 ARG 21 H -0.06 0.89 0.07 -0.55 8.46 8.80 1wloA9 ARG 21 HA -0.60 -0.02 0.25 -0.75 4.34 3.21 1wloA9 ARG 21 HB2 0.30 0.08 0.08 -0.04 1.90 2.32 1wloA9 ARG 21 HB3 0.20 -0.10 -0.07 -0.04 1.80 1.79 1wloA9 ARG 21 HG2 -0.13 0.08 -0.08 -0.04 1.67 1.50 1wloA9 ARG 21 HG3 0.05 -0.02 -0.73 -0.04 1.67 0.93 1wloA9 ARG 21 HD2 0.49 -0.15 -0.05 -0.04 3.22 3.46 1wloA9 ARG 21 HD3 0.62 -0.01 -0.10 -0.04 3.22 3.70 1wloA9 SER 22 H -0.07 0.38 -0.89 -0.55 8.46 7.33 1wloA9 SER 22 HA -0.41 0.01 0.40 -0.75 4.49 3.74 1wloA9 SER 22 HB2 0.06 0.03 0.03 -0.04 3.95 4.04 1wloA9 SER 22 HB3 -0.04 0.05 0.11 -0.04 3.93 4.01 1wloA9 GLN 23 H -0.13 0.38 0.16 -0.55 8.47 8.33 1wloA9 GLN 23 HA -0.10 -0.01 0.45 -0.75 4.36 3.95 1wloA9 GLN 23 HB2 -0.09 -0.04 0.10 -0.04 2.15 2.08 1wloA9 GLN 23 HB3 -0.09 0.04 0.21 -0.04 2.02 2.14 1wloA9 GLN 23 HG2 -0.17 0.17 0.09 -0.04 2.40 2.45 1wloA9 GLN 23 HG3 -0.17 -0.05 -0.39 -0.04 2.39 1.74 1wloA9 GLN 23 HE21 -0.14 0.02 -0.06 -0.04 6.97 6.75 1wloA9 GLN 23 HE22 -0.08 -0.01 -0.02 -0.04 7.69 7.53 1wloA9 VAL 24 H -0.30 0.58 -0.29 -0.55 8.24 7.68 1wloA9 VAL 24 HA -0.43 -0.01 0.26 -0.75 4.13 3.20 1wloA9 VAL 24 HB -0.73 0.27 0.05 -0.04 2.12 1.66 1wloA9 VAL 24 HG13 -0.47 -0.02 -0.10 -0.04 0.97 0.35 1wloA9 VAL 24 HG23 -0.43 0.02 -0.16 -0.04 0.95 0.34 1wloA9 LEU 25 H -0.20 0.42 -0.38 -0.55 8.37 7.66 1wloA9 LEU 25 HA 0.40 -0.01 0.36 -0.75 4.35 4.35 1wloA9 LEU 25 HB2 -0.07 0.19 0.16 -0.04 1.64 1.87 1wloA9 LEU 25 HB3 0.24 -0.07 0.03 -0.04 1.64 1.80 1wloA9 LEU 25 HG -0.14 0.26 0.08 -0.04 1.64 1.79 1wloA9 LEU 25 HD13 -0.63 -0.03 -0.01 -0.04 0.93 0.22 1wloA9 LEU 25 HD23 0.69 -0.04 -0.08 -0.04 0.89 1.41 1wloA9 LEU 26 H -0.07 0.30 -0.07 -0.55 8.37 7.99 1wloA9 LEU 26 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 1wloA9 LEU 26 HB2 -0.06 0.03 0.25 -0.04 1.64 1.81 1wloA9 LEU 26 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 1wloA9 LEU 26 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 1wloA9 LEU 26 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 1wloA9 LEU 26 HD23 -0.02 0.04 -0.00 -0.04 0.89 0.86 1wloA9 GLU 27 H -0.12 0.96 -0.00 -0.55 8.60 8.89 1wloA9 GLU 27 HA -0.07 -0.04 0.26 -0.75 4.29 3.69 1wloA9 GLU 27 HB2 -0.38 0.07 0.09 -0.04 2.09 1.83 1wloA9 GLU 27 HB3 -0.17 -0.03 -0.04 -0.04 1.99 1.71 1wloA9 GLU 27 HG2 -0.13 -0.06 -0.01 -0.04 2.34 2.10 1wloA9 GLU 27 HG3 -0.23 -0.06 -0.43 -0.04 2.34 1.58 1wloA9 TYR 28 H -0.29 0.51 -0.14 -0.55 8.29 7.82 1wloA9 TYR 28 HA 0.00 0.02 0.22 -0.75 4.56 4.04 1wloA9 TYR 28 HB2 0.03 0.19 0.15 -0.04 3.06 3.39 1wloA9 TYR 28 HB3 0.01 -0.10 -0.05 -0.04 2.98 2.80 1wloA9 TYR 28 HD2 0.07 -0.03 -0.14 -0.04 7.15 7.01 1wloA9 TYR 28 HE2 0.15 -0.04 -0.10 -0.04 6.85 6.83 1wloA9 ALA 29 H 0.15 0.42 -0.19 -0.55 8.40 8.24 1wloA9 ALA 29 HA 0.04 0.01 0.11 -0.75 4.34 3.74 1wloA9 ALA 29 HB3 0.04 -0.02 -0.01 -0.04 1.41 1.38 1wloA9 ALA 30 H 0.03 0.59 -0.05 -0.55 8.40 8.42 1wloA9 ALA 30 HA 0.01 -0.06 0.34 -0.75 4.34 3.88 1wloA9 ALA 30 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.39 1wloA9 LYS 31 H 0.05 0.55 -0.65 -0.55 8.42 7.82 1wloA9 LYS 31 HA 0.03 0.01 0.66 -0.75 4.32 4.26 1wloA9 LYS 31 HB2 0.10 0.06 0.12 -0.04 1.87 2.11 1wloA9 LYS 31 HB3 0.06 -0.10 0.16 -0.04 1.79 1.87 1wloA9 LYS 31 HG2 0.02 -0.08 -0.06 -0.04 1.46 1.29 1wloA9 LYS 31 HG3 0.01 -0.03 -0.22 -0.04 1.46 1.18 1wloA9 LYS 31 HD2 -0.03 -0.03 -0.25 -0.04 1.69 1.34 1wloA9 LYS 31 HD3 0.02 0.02 -0.79 -0.04 1.68 0.89 1wloA9 LYS 31 HE2 -0.13 -0.09 -0.17 -0.04 2.99 2.57 1wloA9 LYS 31 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.86 1wloA9 VAL 32 H 0.04 0.32 -0.71 -0.55 8.24 7.34 1wloA9 VAL 32 HA 0.09 0.09 0.82 -0.75 4.13 4.37 1wloA9 VAL 32 HB 0.05 0.06 0.17 -0.04 2.12 2.36 1wloA9 VAL 32 HG13 0.13 -0.05 -0.10 -0.04 0.97 0.91 1wloA9 VAL 32 HG23 0.03 0.03 -0.41 -0.04 0.95 0.55 1wloA9 PRO 33 HA 0.02 0.10 0.55 -0.51 4.44 4.60 1wloA9 PRO 33 HB2 -0.02 0.11 0.01 -0.04 2.28 2.34 1wloA9 PRO 33 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 1wloA9 PRO 33 HG2 -0.04 0.01 0.02 -0.04 2.03 1.97 1wloA9 PRO 33 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.99 1wloA9 PRO 33 HD2 0.04 0.06 0.13 -0.04 3.68 3.87 1wloA9 PRO 33 HD3 0.03 0.17 -0.19 -0.04 3.65 3.62 1wloA9 PRO 34 HA 0.04 0.20 0.61 -0.51 4.44 4.77 1wloA9 PRO 34 HB2 -0.01 0.10 0.02 -0.04 2.28 2.36 1wloA9 PRO 34 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 1wloA9 PRO 34 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 1wloA9 PRO 34 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1wloA9 PRO 34 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 1wloA9 PRO 34 HD3 0.01 0.14 0.25 -0.04 3.65 4.00 1wloA9 PRO 35 HA 0.05 0.12 0.46 -0.51 4.44 4.56 1wloA9 PRO 35 HB2 0.20 0.11 -0.14 -0.04 2.28 2.40 1wloA9 PRO 35 HB3 0.31 -0.06 -0.10 -0.04 2.02 2.12 1wloA9 PRO 35 HG2 0.19 -0.01 -0.10 -0.04 2.03 2.07 1wloA9 PRO 35 HG3 0.23 -0.07 -0.44 -0.04 2.03 1.72 1wloA9 PRO 35 HD2 0.02 0.01 0.20 -0.04 3.68 3.87 1wloA9 PRO 35 HD3 0.09 0.49 0.33 -0.04 3.65 4.53 1wloA9 PRO 36 HA 0.05 0.17 0.46 -0.51 4.44 4.61 1wloA9 PRO 36 HB2 0.07 -0.17 0.00 -0.04 2.28 2.14 1wloA9 PRO 36 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 1wloA9 PRO 36 HG2 0.20 0.05 -0.14 -0.04 2.03 2.09 1wloA9 PRO 36 HG3 0.22 0.06 -0.00 -0.04 2.03 2.27 1wloA9 PRO 36 HD2 0.37 0.05 0.03 -0.04 3.68 4.10 1wloA9 PRO 36 HD3 0.18 0.19 0.14 -0.04 3.65 4.11 1wloA9 PRO 37 HA 0.02 0.17 0.51 -0.51 4.44 4.63 1wloA9 PRO 37 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1wloA9 PRO 37 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1wloA9 PRO 37 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1wloA9 PRO 37 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1wloA9 PRO 37 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 1wloA9 PRO 37 HD3 0.03 0.18 0.19 -0.04 3.65 4.01 1wloA9 GLY 38 H 0.02 0.07 -0.37 -0.55 8.43 7.61 1wloA9 GLY 38 HA2 -0.01 0.17 0.68 -0.51 4.01 4.33 1wloA9 GLY 38 HA3 -0.00 -0.02 0.30 -0.51 4.01 3.77 1wloA9 VAL 39 H -0.03 0.46 -0.44 -0.55 8.24 7.67 1wloA9 VAL 39 HA -0.18 0.06 0.43 -0.75 4.13 3.69 1wloA9 VAL 39 HB -0.11 0.10 -0.21 -0.04 2.12 1.86 1wloA9 VAL 39 HG13 0.09 -0.05 -0.24 -0.04 0.97 0.72 1wloA9 VAL 39 HG23 -0.51 -0.05 -0.20 -0.04 0.95 0.14 1wloA9 GLU 40 H -0.37 0.21 0.02 -0.55 8.60 7.91 1wloA9 GLU 40 HA -0.09 0.18 0.99 -0.75 4.29 4.61 1wloA9 GLU 40 HB2 -0.07 0.02 -0.04 -0.04 2.09 1.96 1wloA9 GLU 40 HB3 -0.13 -0.04 0.07 -0.04 1.99 1.85 1wloA9 GLU 40 HG2 -0.07 -0.04 -0.12 -0.04 2.34 2.07 1wloA9 GLU 40 HG3 -0.05 0.22 -0.18 -0.04 2.34 2.30 1wloA9 LEU 41 H -0.03 0.11 0.01 -0.55 8.37 7.92 1wloA9 LEU 41 HA -0.01 0.21 0.51 -0.75 4.35 4.31 1wloA9 LEU 41 HB2 0.23 -0.04 -0.08 -0.04 1.64 1.71 1wloA9 LEU 41 HB3 0.17 -0.06 -0.14 -0.04 1.64 1.57 1wloA9 LEU 41 HG 0.17 0.03 -0.20 -0.04 1.64 1.60 1wloA9 LEU 41 HD13 0.25 0.02 -0.60 -0.04 0.93 0.55 1wloA9 LEU 41 HD23 -0.01 0.04 -0.49 -0.04 0.89 0.39 1wloA9 GLU 42 H -0.03 0.72 0.32 -0.55 8.60 9.06 1wloA9 GLU 42 HA -0.15 0.17 1.04 -0.75 4.29 4.60 1wloA9 GLU 42 HB2 -0.06 0.04 0.02 -0.04 2.09 2.05 1wloA9 GLU 42 HB3 -0.11 -0.02 0.19 -0.04 1.99 2.01 1wloA9 GLU 42 HG2 -0.20 0.05 -0.16 -0.04 2.34 1.98 1wloA9 GLU 42 HG3 -0.15 -0.00 0.03 -0.04 2.34 2.17 1wloA9 ARG 43 H -0.50 0.17 0.02 -0.55 8.46 7.60 1wloA9 ARG 43 HA -1.14 0.02 0.20 -0.75 4.34 2.68 1wloA9 ARG 43 HB2 -1.48 0.00 -0.00 -0.04 1.90 0.37 1wloA9 ARG 43 HB3 -0.47 -0.02 0.08 -0.04 1.80 1.34 1wloA9 ARG 43 HG2 -0.11 -0.06 -0.31 -0.04 1.67 1.16 1wloA9 ARG 43 HG3 -0.32 0.12 -0.41 -0.04 1.67 1.02 1wloA9 ARG 43 HD2 0.07 0.10 -0.13 -0.04 3.22 3.22 1wloA9 ARG 43 HD3 -0.15 -0.05 -0.10 -0.04 3.22 2.88 1wloA9 VAL 44 H -0.29 0.55 0.24 -0.55 8.24 8.19 1wloA9 VAL 44 HA -0.23 0.07 0.77 -0.75 4.13 4.00 1wloA9 VAL 44 HB 0.01 0.05 0.29 -0.04 2.12 2.42 1wloA9 VAL 44 HG13 0.02 -0.08 -0.09 -0.04 0.97 0.78 1wloA9 VAL 44 HG23 -0.25 0.06 0.02 -0.04 0.95 0.74 1wloA9 HIS 45 H -0.31 0.25 0.14 -0.55 8.41 7.95 1wloA9 HIS 45 HA -0.03 0.17 0.30 -0.75 4.63 4.31 1wloA9 HIS 45 HB2 -0.02 -0.04 0.07 -0.04 3.26 3.22 1wloA9 HIS 45 HB3 -0.02 0.01 -0.01 -0.04 3.20 3.13 1wloA9 HIS 45 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.89 1wloA9 HIS 45 HE1 -0.08 -0.03 -0.05 -0.04 7.75 7.54 1wloA9 GLU 46 H 0.04 0.04 -0.16 -0.55 8.60 7.98 1wloA9 GLU 46 HA 0.06 0.04 0.28 -0.75 4.29 3.91 1wloA9 GLU 46 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 1wloA9 GLU 46 HB3 0.05 0.03 0.03 -0.04 1.99 2.06 1wloA9 GLU 46 HG2 0.04 0.18 0.07 -0.04 2.34 2.60 1wloA9 GLU 46 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 1wloA9 CYS 47 H 0.08 0.23 -0.58 -0.55 8.50 7.67 1wloA9 CYS 47 HA 0.05 0.01 0.79 -0.75 4.58 4.67 1wloA9 CYS 47 HB2 0.19 -0.01 -0.01 -0.04 2.97 3.10 1wloA9 CYS 47 HB3 0.17 0.10 0.05 -0.04 2.97 3.25 1wloA9 GLN 48 H 0.04 0.08 0.15 -0.55 8.47 8.19 1wloA9 GLN 48 HA 0.05 0.11 0.31 -0.75 4.36 4.08 1wloA9 GLN 48 HB2 0.03 -0.14 0.12 -0.04 2.15 2.11 1wloA9 GLN 48 HB3 0.03 0.00 0.04 -0.04 2.02 2.05 1wloA9 GLN 48 HG2 0.03 0.13 0.11 -0.04 2.40 2.63 1wloA9 GLN 48 HG3 0.02 -0.06 0.10 -0.04 2.39 2.41 1wloA9 GLN 48 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 1wloA9 GLN 48 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1wloA9 THR 49 H 0.05 -0.09 -0.17 -0.55 8.28 7.52 1wloA9 THR 49 HA 0.09 0.08 0.39 -0.75 4.39 4.19 1wloA9 THR 49 HB 0.07 0.00 -0.00 -0.04 4.32 4.35 1wloA9 THR 49 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 1wloA9 PRO 50 HA 0.23 0.21 0.49 -0.51 4.44 4.86 1wloA9 PRO 50 HB2 0.50 -0.02 0.24 -0.04 2.28 2.96 1wloA9 PRO 50 HB3 0.33 0.07 0.12 -0.04 2.02 2.50 1wloA9 PRO 50 HG2 0.18 -0.11 0.16 -0.04 2.03 2.22 1wloA9 PRO 50 HG3 0.15 0.07 0.12 -0.04 2.03 2.33 1wloA9 PRO 50 HD2 0.13 -0.02 0.14 -0.04 3.68 3.89 1wloA9 PRO 50 HD3 0.12 0.15 0.21 -0.04 3.65 4.09 1wloA9 PHE 51 H 0.28 0.74 0.11 -0.55 8.34 8.92 1wloA9 PHE 51 HA 0.26 0.11 0.76 -0.75 4.62 5.00 1wloA9 PHE 51 HB2 0.08 -0.10 -0.05 -0.04 3.15 3.04 1wloA9 PHE 51 HB3 0.06 0.05 0.20 -0.04 3.06 3.33 1wloA9 PHE 51 HD2 0.11 0.01 -0.03 -0.04 7.28 7.32 1wloA9 PHE 51 HE2 0.07 0.03 -0.06 -0.04 7.38 7.37 1wloA9 PHE 51 HZ -0.13 -0.02 -0.06 -0.04 7.32 7.07 1wloA9 PHE 52 H 0.72 0.56 0.31 -0.55 8.34 9.38 1wloA9 PHE 52 HA -0.10 0.12 0.62 -0.75 4.62 4.51 1wloA9 PHE 52 HB2 0.26 0.23 0.20 -0.04 3.15 3.80 1wloA9 PHE 52 HB3 -0.09 -0.07 -0.10 -0.04 3.06 2.76 1wloA9 PHE 52 HD2 -0.06 0.08 -0.27 -0.04 7.28 6.99 1wloA9 PHE 52 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.25 1wloA9 PHE 52 HZ -0.01 0.01 -0.04 -0.04 7.32 7.23 1wloA9 VAL 53 H -0.08 0.29 0.21 -0.55 8.24 8.11 1wloA9 VAL 53 HA 0.07 0.24 1.04 -0.75 4.13 4.72 1wloA9 VAL 53 HB -0.07 0.01 0.11 -0.04 2.12 2.13 1wloA9 VAL 53 HG13 -0.32 0.04 -0.26 -0.04 0.97 0.40 1wloA9 VAL 53 HG23 -0.15 0.03 0.05 -0.04 0.95 0.83 1wloA9 HIS 54 H -0.16 0.55 0.35 -0.55 8.41 8.60 1wloA9 HIS 54 HA -0.10 0.05 0.67 -0.75 4.63 4.50 1wloA9 HIS 54 HB2 -0.04 0.01 -0.18 -0.04 3.26 3.02 1wloA9 HIS 54 HB3 0.02 -0.03 -0.12 -0.04 3.20 3.03 1wloA9 HIS 54 HD2 -0.12 0.03 0.08 -0.04 6.97 6.91 1wloA9 HIS 54 HE1 -0.48 -0.03 -0.15 -0.04 7.75 7.05 1wloA9 ALA 55 H -0.34 0.23 0.17 -0.55 8.40 7.91 1wloA9 ALA 55 HA -0.29 0.46 1.13 -0.75 4.34 4.89 1wloA9 ALA 55 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.23 1wloA9 ASP 56 H -0.23 0.64 0.33 -0.55 8.40 8.59 1wloA9 ASP 56 HA -0.20 0.27 0.95 -0.75 4.63 4.89 1wloA9 ASP 56 HB2 -0.39 0.03 -0.11 -0.04 2.71 2.20 1wloA9 ASP 56 HB3 -0.12 -0.05 -0.08 -0.04 2.70 2.40 1wloA9 VAL 57 H -0.07 0.24 0.08 -0.55 8.24 7.94 1wloA9 VAL 57 HA -0.04 0.31 1.07 -0.75 4.13 4.72 1wloA9 VAL 57 HB -0.04 -0.00 0.08 -0.04 2.12 2.12 1wloA9 VAL 57 HG13 -0.03 0.00 -0.27 -0.04 0.97 0.64 1wloA9 VAL 57 HG23 -0.05 0.03 -0.30 -0.04 0.95 0.59 1wloA9 GLU 58 H -0.01 0.20 -0.09 -0.55 8.60 8.16 1wloA9 GLU 58 HA -0.01 0.18 0.85 -0.75 4.29 4.56 1wloA9 GLU 58 HB2 0.02 -0.03 0.00 -0.04 2.09 2.04 1wloA9 GLU 58 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1wloA9 GLU 58 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1wloA9 GLU 58 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1wloA9 GLY 59 H -0.01 0.29 0.10 -0.55 8.43 8.27 1wloA9 GLY 59 HA2 -0.01 0.04 0.39 -0.51 4.01 3.93 1wloA9 GLY 59 HA3 -0.00 0.06 0.62 -0.51 4.01 4.17 1wloA9 GLY 60 H -0.01 0.20 0.22 -0.55 8.43 8.30 1wloA9 GLY 60 HA2 -0.01 0.18 0.71 -0.51 4.01 4.38 1wloA9 GLY 60 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 1wloA9 LYS 61 H -0.01 0.17 0.01 -0.55 8.42 8.03 1wloA9 LYS 61 HA -0.01 0.33 1.01 -0.75 4.32 4.88 1wloA9 LYS 61 HB2 -0.01 0.38 0.26 -0.04 1.87 2.46 1wloA9 LYS 61 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.73 1wloA9 LYS 61 HG2 -0.00 0.08 0.04 -0.04 1.46 1.53 1wloA9 LYS 61 HG3 -0.00 -0.01 -0.34 -0.04 1.46 1.06 1wloA9 LYS 61 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1wloA9 LYS 61 HD3 -0.00 0.03 0.10 -0.04 1.68 1.77 1wloA9 LYS 61 HE2 -0.00 -0.03 0.08 -0.04 2.99 3.00 1wloA9 LYS 61 HE3 0.01 0.01 0.06 -0.04 2.99 3.02 1wloA9 VAL 62 H -0.02 0.53 0.09 -0.55 8.24 8.29 1wloA9 VAL 62 HA -0.04 0.27 1.10 -0.75 4.13 4.70 1wloA9 VAL 62 HB -0.06 0.04 -0.09 -0.04 2.12 1.97 1wloA9 VAL 62 HG13 -0.03 0.02 -0.75 -0.04 0.97 0.16 1wloA9 VAL 62 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.60 1wloA9 ARG 63 H -0.05 0.90 0.15 -0.55 8.46 8.91 1wloA9 ARG 63 HA 0.04 0.10 0.70 -0.75 4.34 4.43 1wloA9 ARG 63 HB2 -0.01 -0.14 -0.11 -0.04 1.90 1.61 1wloA9 ARG 63 HB3 0.22 0.06 -0.13 -0.04 1.80 1.90 1wloA9 ARG 63 HG2 0.08 -0.07 -0.10 -0.04 1.67 1.53 1wloA9 ARG 63 HG3 0.22 0.02 -0.08 -0.04 1.67 1.78 1wloA9 ARG 63 HD2 0.15 0.06 0.08 -0.04 3.22 3.47 1wloA9 ARG 63 HD3 0.06 -0.01 0.01 -0.04 3.22 3.25 1wloA9 LEU 64 H -0.02 0.16 0.22 -0.55 8.37 8.18 1wloA9 LEU 64 HA -0.17 0.18 0.90 -0.75 4.35 4.50 1wloA9 LEU 64 HB2 -0.07 -0.00 0.16 -0.04 1.64 1.69 1wloA9 LEU 64 HB3 -0.21 0.04 -0.00 -0.04 1.64 1.42 1wloA9 LEU 64 HG -0.09 0.04 -0.18 -0.04 1.64 1.37 1wloA9 LEU 64 HD13 -0.04 -0.02 -0.26 -0.04 0.93 0.57 1wloA9 LEU 64 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.78 1wloA9 TYR 65 H -0.34 0.50 0.31 -0.55 8.29 8.20 1wloA9 TYR 65 HA -0.10 0.17 0.77 -0.75 4.56 4.65 1wloA9 TYR 65 HB2 -0.02 0.11 -0.00 -0.04 3.06 3.12 1wloA9 TYR 65 HB3 0.10 -0.06 -0.16 -0.04 2.98 2.82 1wloA9 TYR 65 HD2 -0.02 -0.07 -0.61 -0.04 7.15 6.40 1wloA9 TYR 65 HE2 0.01 -0.07 -0.12 -0.04 6.85 6.63 1wloA9 PHE 66 H 0.10 0.36 0.07 -0.55 8.34 8.32 1wloA9 PHE 66 HA 0.13 0.15 1.06 -0.75 4.62 5.21 1wloA9 PHE 66 HB2 0.11 0.11 0.05 -0.04 3.15 3.38 1wloA9 PHE 66 HB3 0.23 -0.00 -0.06 -0.04 3.06 3.19 1wloA9 PHE 66 HD2 0.02 0.09 -0.03 -0.04 7.28 7.33 1wloA9 PHE 66 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 1wloA9 PHE 66 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 1wloA9 HIS 67 H 0.39 0.50 0.03 -0.55 8.41 8.78 1wloA9 HIS 67 HA 0.12 0.23 0.98 -0.75 4.63 5.20 1wloA9 HIS 67 HB2 0.06 0.08 -0.10 -0.04 3.26 3.26 1wloA9 HIS 67 HB3 0.17 -0.11 -0.04 -0.04 3.20 3.18 1wloA9 HIS 67 HD2 -0.12 0.08 -0.08 -0.04 6.97 6.80 1wloA9 HIS 67 HE1 -0.69 -0.03 -0.06 -0.04 7.75 6.92 1wloA9 VAL 68 H -0.17 0.33 0.09 -0.55 8.24 7.94 1wloA9 VAL 68 HA 0.17 0.22 0.97 -0.75 4.13 4.74 1wloA9 VAL 68 HB 0.03 0.07 0.07 -0.04 2.12 2.25 1wloA9 VAL 68 HG13 0.10 -0.08 0.03 -0.04 0.97 0.99 1wloA9 VAL 68 HG23 0.21 0.08 -0.39 -0.04 0.95 0.82 1wloA9 PRO 69 HA -0.17 0.19 0.56 -0.51 4.44 4.51 1wloA9 PRO 69 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1wloA9 PRO 69 HB3 -0.04 0.06 0.08 -0.04 2.02 2.08 1wloA9 PRO 69 HG2 0.12 -0.04 0.19 -0.04 2.03 2.26 1wloA9 PRO 69 HG3 0.11 0.08 0.11 -0.04 2.03 2.29 1wloA9 PRO 69 HD2 0.16 0.04 0.29 -0.04 3.68 4.13 1wloA9 PRO 69 HD3 0.17 0.25 0.14 -0.04 3.65 4.17 1wloA9 ASP 70 H 0.04 0.12 0.10 -0.55 8.40 8.12 1wloA9 ASP 70 HA 0.01 0.11 0.36 -0.75 4.63 4.35 1wloA9 ASP 70 HB2 0.05 -0.02 0.13 -0.04 2.71 2.84 1wloA9 ASP 70 HB3 0.03 -0.07 -0.16 -0.04 2.70 2.46 1wloA9 GLU 71 H 0.02 -0.09 -0.50 -0.55 8.60 7.48 1wloA9 GLU 71 HA 0.01 0.00 0.16 -0.75 4.29 3.71 1wloA9 GLU 71 HB2 -0.01 0.22 -0.43 -0.04 2.09 1.83 1wloA9 GLU 71 HB3 -0.00 -0.06 0.21 -0.04 1.99 2.10 1wloA9 GLU 71 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.22 1wloA9 GLU 71 HG3 -0.03 0.14 -0.06 -0.04 2.34 2.35 1wloA9 ALA 72 H 0.01 0.02 0.01 -0.55 8.40 7.89 1wloA9 ALA 72 HA 0.01 0.33 0.65 -0.75 4.34 4.57 1wloA9 ALA 72 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.42 1wloA9 PRO 73 HA 0.02 0.17 0.44 -0.51 4.44 4.56 1wloA9 PRO 73 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 1wloA9 PRO 73 HB3 0.02 0.11 0.08 -0.04 2.02 2.19 1wloA9 PRO 73 HG2 0.02 0.02 0.04 -0.04 2.03 2.06 1wloA9 PRO 73 HG3 0.01 0.12 0.08 -0.04 2.03 2.20 1wloA9 PRO 73 HD2 0.02 0.01 0.21 -0.04 3.68 3.87 1wloA9 PRO 73 HD3 0.01 0.38 0.30 -0.04 3.65 4.30 1wloA9 THR 74 H 0.02 -0.02 -0.42 -0.55 8.28 7.31 1wloA9 THR 74 HA 0.25 0.26 0.74 -0.75 4.39 4.89 1wloA9 THR 74 HB 0.12 0.01 -0.04 -0.04 4.32 4.37 1wloA9 THR 74 HG23 0.09 0.04 -0.07 -0.04 1.22 1.24 1wloA9 VAL 75 H -0.08 -0.01 -0.10 -0.55 8.24 7.49 1wloA9 VAL 75 HA -0.40 0.14 0.56 -0.75 4.13 3.67 1wloA9 VAL 75 HB -0.18 -0.05 0.10 -0.04 2.12 1.94 1wloA9 VAL 75 HG13 -0.90 0.03 -0.12 -0.04 0.97 -0.06 1wloA9 VAL 75 HG23 -0.17 -0.00 -0.05 -0.04 0.95 0.68 1wloA9 LYS 76 H -0.10 0.54 0.00 -0.55 8.42 8.30 1wloA9 LYS 76 HA -0.11 0.07 0.33 -0.75 4.32 3.86 1wloA9 LYS 76 HB2 -0.02 0.07 0.06 -0.04 1.87 1.94 1wloA9 LYS 76 HB3 -0.00 -0.00 -0.06 -0.04 1.79 1.68 1wloA9 LYS 76 HG2 0.00 0.06 -0.02 -0.04 1.46 1.46 1wloA9 LYS 76 HG3 0.04 -0.06 -0.04 -0.04 1.46 1.36 1wloA9 LYS 76 HD2 0.02 -0.12 -0.09 -0.04 1.69 1.46 1wloA9 LYS 76 HD3 0.02 -0.04 -0.15 -0.04 1.68 1.46 1wloA9 LYS 76 HE2 0.03 0.22 0.04 -0.04 2.99 3.25 1wloA9 LYS 76 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 1wloA9 ALA 77 H -0.01 0.04 -0.71 -0.55 8.40 7.18 1wloA9 ALA 77 HA 0.12 0.11 0.31 -0.75 4.34 4.12 1wloA9 ALA 77 HB3 0.24 0.02 -0.00 -0.04 1.41 1.62 1wloA9 PHE 78 H -0.10 0.24 -0.26 -0.55 8.34 7.67 1wloA9 PHE 78 HA -0.21 -0.01 0.27 -0.75 4.62 3.92 1wloA9 PHE 78 HB2 -0.51 0.05 0.09 -0.04 3.15 2.73 1wloA9 PHE 78 HB3 -0.28 0.08 -0.02 -0.04 3.06 2.81 1wloA9 PHE 78 HD2 -0.23 0.03 -0.07 -0.04 7.28 6.98 1wloA9 PHE 78 HE2 -0.21 -0.00 -0.21 -0.04 7.38 6.92 1wloA9 PHE 78 HZ -0.54 -0.05 -0.13 -0.04 7.32 6.57 1wloA9 ALA 79 H -0.17 0.31 -0.32 -0.55 8.40 7.67 1wloA9 ALA 79 HA -0.74 -0.04 0.28 -0.75 4.34 3.08 1wloA9 ALA 79 HB3 -0.66 0.02 0.04 -0.04 1.41 0.76 1wloA9 GLY 80 H -0.13 0.66 -0.31 -0.55 8.43 8.11 1wloA9 GLY 80 HA2 -0.01 0.11 0.32 -0.51 4.01 3.92 1wloA9 GLY 80 HA3 0.06 0.03 -0.13 -0.51 4.01 3.47 1wloA9 LEU 81 H -0.28 0.56 -0.02 -0.55 8.37 8.09 1wloA9 LEU 81 HA -1.51 0.00 0.35 -0.75 4.35 2.44 1wloA9 LEU 81 HB2 -0.97 -0.04 0.01 -0.04 1.64 0.60 1wloA9 LEU 81 HB3 -0.33 0.02 0.07 -0.04 1.64 1.36 1wloA9 LEU 81 HG -0.22 0.07 -0.38 -0.04 1.64 1.07 1wloA9 LEU 81 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1wloA9 LEU 81 HD23 -0.07 -0.04 -0.10 -0.04 0.89 0.65 1wloA9 LEU 82 H -0.29 0.49 -0.63 -0.55 8.37 7.39 1wloA9 LEU 82 HA -0.30 0.06 0.53 -0.75 4.35 3.88 1wloA9 LEU 82 HB2 -0.08 0.21 0.09 -0.04 1.64 1.81 1wloA9 LEU 82 HB3 -0.09 -0.06 -0.05 -0.04 1.64 1.40 1wloA9 LEU 82 HG -0.53 0.18 -0.19 -0.04 1.64 1.06 1wloA9 LEU 82 HD13 -0.06 -0.03 -0.19 -0.04 0.93 0.61 1wloA9 LEU 82 HD23 -0.60 -0.02 -0.12 -0.04 0.89 0.11 1wloA9 ARG 83 H -0.01 0.59 0.09 -0.55 8.46 8.57 1wloA9 ARG 83 HA 0.06 -0.09 0.49 -0.75 4.34 4.05 1wloA9 ARG 83 HB2 0.35 -0.00 0.12 -0.04 1.90 2.33 1wloA9 ARG 83 HB3 0.11 0.20 0.15 -0.04 1.80 2.22 1wloA9 ARG 83 HG2 0.05 -0.08 0.16 -0.04 1.67 1.76 1wloA9 ARG 83 HG3 0.06 -0.13 0.14 -0.04 1.67 1.70 1wloA9 ARG 83 HD2 0.13 0.12 0.10 -0.04 3.22 3.52 1wloA9 ARG 83 HD3 0.05 0.06 0.07 -0.04 3.22 3.36 1wloA9 GLU 84 H -0.07 0.57 -0.33 -0.55 8.60 8.23 1wloA9 GLU 84 HA 0.08 0.04 0.38 -0.75 4.29 4.04 1wloA9 GLU 84 HB2 0.33 -0.09 0.04 -0.04 2.09 2.34 1wloA9 GLU 84 HB3 -0.03 0.17 0.06 -0.04 1.99 2.15 1wloA9 GLU 84 HG2 -0.22 -0.10 0.06 -0.04 2.34 2.04 1wloA9 GLU 84 HG3 -0.11 0.06 -0.05 -0.04 2.34 2.20 1wloA9 GLY 85 H -0.06 0.32 -0.57 -0.55 8.43 7.57 1wloA9 GLY 85 HA2 -0.00 0.14 0.60 -0.51 4.01 4.23 1wloA9 GLY 85 HA3 -0.02 -0.07 -0.11 -0.51 4.01 3.30 1wloA9 LEU 86 H -0.02 0.23 -0.18 -0.55 8.37 7.86 1wloA9 LEU 86 HA -0.04 -0.01 0.58 -0.75 4.35 4.12 1wloA9 LEU 86 HB2 -0.03 0.08 -0.00 -0.04 1.64 1.65 1wloA9 LEU 86 HB3 -0.05 -0.11 -0.02 -0.04 1.64 1.42 1wloA9 LEU 86 HG -0.13 0.03 -0.56 -0.04 1.64 0.93 1wloA9 LEU 86 HD13 -0.18 -0.08 -0.05 -0.04 0.93 0.58 1wloA9 LEU 86 HD23 -0.12 -0.07 0.16 -0.04 0.89 0.83 1wloA9 GLU 87 H -0.00 0.34 0.21 -0.55 8.60 8.61 1wloA9 GLU 87 HA -0.01 0.02 0.49 -0.75 4.29 4.03 1wloA9 GLU 87 HB2 0.01 0.01 0.24 -0.04 2.09 2.32 1wloA9 GLU 87 HB3 0.01 0.18 0.27 -0.04 1.99 2.41 1wloA9 GLU 87 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 1wloA9 GLU 87 HG3 -0.00 -0.03 -0.23 -0.04 2.34 2.03 1wloA9 GLY 88 H -0.01 0.29 0.34 -0.55 8.43 8.50 1wloA9 GLY 88 HA2 -0.01 -0.06 0.47 -0.51 4.01 3.91 1wloA9 GLY 88 HA3 -0.01 0.11 0.73 -0.51 4.01 4.33 1wloA9 GLU 89 H -0.02 0.58 -0.50 -0.55 8.60 8.11 1wloA9 GLU 89 HA -0.01 -0.02 0.31 -0.75 4.29 3.81 1wloA9 GLU 89 HB2 -0.03 0.15 0.16 -0.04 2.09 2.33 1wloA9 GLU 89 HB3 -0.03 -0.23 0.22 -0.04 1.99 1.91 1wloA9 GLU 89 HG2 -0.02 0.00 -0.28 -0.04 2.34 2.00 1wloA9 GLU 89 HG3 -0.03 0.04 -0.12 -0.04 2.34 2.19 1wloA9 SER 90 H -0.02 0.01 0.24 -0.55 8.46 8.15 1wloA9 SER 90 HA -0.02 0.41 0.96 -0.75 4.49 5.09 1wloA9 SER 90 HB2 -0.02 -0.11 0.17 -0.04 3.95 3.95 1wloA9 SER 90 HB3 -0.01 0.20 0.16 -0.04 3.93 4.24 1wloA9 PRO 91 HA -0.04 0.13 0.40 -0.51 4.44 4.43 1wloA9 PRO 91 HB2 -0.03 0.05 -0.06 -0.04 2.28 2.19 1wloA9 PRO 91 HB3 -0.04 0.07 -0.05 -0.04 2.02 1.95 1wloA9 PRO 91 HG2 -0.02 0.05 -0.05 -0.04 2.03 1.97 1wloA9 PRO 91 HG3 -0.03 0.12 -0.14 -0.04 2.03 1.95 1wloA9 PRO 91 HD2 -0.02 0.07 0.19 -0.04 3.68 3.88 1wloA9 PRO 91 HD3 -0.02 0.31 0.07 -0.04 3.65 3.97 1wloA9 GLU 92 H -0.02 0.05 -0.36 -0.55 8.60 7.72 1wloA9 GLU 92 HA -0.02 0.24 0.65 -0.75 4.29 4.41 1wloA9 GLU 92 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 1wloA9 GLU 92 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 1wloA9 GLU 92 HG2 -0.02 -0.05 -0.11 -0.04 2.34 2.12 1wloA9 GLU 92 HG3 -0.01 0.03 0.03 -0.04 2.34 2.34 1wloA9 ALA 93 H -0.02 0.06 -0.09 -0.55 8.40 7.80 1wloA9 ALA 93 HA -0.01 0.18 0.64 -0.75 4.34 4.39 1wloA9 ALA 93 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1wloA9 VAL 94 H -0.04 0.47 0.00 -0.55 8.24 8.13 1wloA9 VAL 94 HA -0.07 0.10 0.43 -0.75 4.13 3.83 1wloA9 VAL 94 HB -0.05 -0.01 0.03 -0.04 2.12 2.05 1wloA9 VAL 94 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 1wloA9 VAL 94 HG23 -0.05 -0.05 -0.05 -0.04 0.95 0.76 1wloA9 LEU 95 H -0.03 -0.06 -0.96 -0.55 8.37 6.77 1wloA9 LEU 95 HA -0.03 0.17 0.72 -0.75 4.35 4.46 1wloA9 LEU 95 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 1wloA9 LEU 95 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.52 1wloA9 LEU 95 HG -0.03 -0.12 -0.06 -0.04 1.64 1.39 1wloA9 LEU 95 HD13 -0.02 -0.07 0.02 -0.04 0.93 0.82 1wloA9 LEU 95 HD23 -0.02 -0.05 0.12 -0.04 0.89 0.91 1wloA9 GLU 96 H -0.02 0.26 -0.13 -0.55 8.60 8.17 1wloA9 GLU 96 HA 0.00 0.03 0.32 -0.75 4.29 3.89 1wloA9 GLU 96 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 1wloA9 GLU 96 HB3 -0.01 0.22 0.26 -0.04 1.99 2.42 1wloA9 GLU 96 HG2 -0.01 0.31 0.06 -0.04 2.34 2.66 1wloA9 GLU 96 HG3 0.01 -0.14 -0.23 -0.04 2.34 1.94 1wloA9 VAL 97 H -0.03 0.08 -0.92 -0.55 8.24 6.82 1wloA9 VAL 97 HA 0.00 -0.02 0.42 -0.75 4.13 3.77 1wloA9 VAL 97 HB -0.10 0.15 -0.04 -0.04 2.12 2.10 1wloA9 VAL 97 HG13 -0.26 0.02 -0.11 -0.04 0.97 0.58 1wloA9 VAL 97 HG23 -0.10 -0.06 0.09 -0.04 0.95 0.84 1wloA9 PRO 98 HA 0.07 0.22 0.51 -0.51 4.44 4.73 1wloA9 PRO 98 HB2 0.10 -0.24 -0.02 -0.04 2.28 2.08 1wloA9 PRO 98 HB3 0.06 0.10 0.10 -0.04 2.02 2.24 1wloA9 PRO 98 HG2 0.15 -0.04 -0.06 -0.04 2.03 2.03 1wloA9 PRO 98 HG3 0.08 0.10 0.04 -0.04 2.03 2.21 1wloA9 PRO 98 HD2 0.13 0.01 0.20 -0.04 3.68 3.97 1wloA9 PRO 98 HD3 0.06 0.24 0.27 -0.04 3.65 4.18 1wloA9 PRO 99 HA 0.27 0.15 0.49 -0.51 4.44 4.84 1wloA9 PRO 99 HB2 0.16 -0.01 0.04 -0.04 2.28 2.43 1wloA9 PRO 99 HB3 0.13 0.03 0.07 -0.04 2.02 2.22 1wloA9 PRO 99 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 1wloA9 PRO 99 HG3 0.07 0.08 0.05 -0.04 2.03 2.20 1wloA9 PRO 99 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 1wloA9 PRO 99 HD3 0.07 0.25 0.20 -0.04 3.65 4.14 1wloA9 GLY 100 H 0.16 0.13 -0.60 -0.55 8.43 7.58 1wloA9 GLY 100 HA2 -0.12 0.12 0.81 -0.51 4.01 4.31 1wloA9 GLY 100 HA3 -0.08 0.07 0.28 -0.51 4.01 3.77 1wloA9 PHE 101 H 0.54 0.38 -0.28 -0.55 8.34 8.43 1wloA9 PHE 101 HA 0.10 0.14 0.35 -0.75 4.62 4.45 1wloA9 PHE 101 HB2 0.06 0.02 0.06 -0.04 3.15 3.25 1wloA9 PHE 101 HB3 0.07 0.21 0.08 -0.04 3.06 3.39 1wloA9 PHE 101 HD2 0.08 0.06 -0.15 -0.04 7.28 7.22 1wloA9 PHE 101 HE2 -0.16 0.02 -0.16 -0.04 7.38 7.03 1wloA9 PHE 101 HZ -1.13 -0.02 -0.18 -0.04 7.32 5.95 1wloA9 TYR 102 H -0.32 -0.07 -0.57 -0.55 8.29 6.78 1wloA9 TYR 102 HA -0.19 0.23 0.61 -0.75 4.56 4.45 1wloA9 TYR 102 HB2 -0.14 -0.11 -0.04 -0.04 3.06 2.72 1wloA9 TYR 102 HB3 -0.95 0.07 -0.10 -0.04 2.98 1.96 1wloA9 TYR 102 HD2 -0.11 -0.12 -0.20 -0.04 7.15 6.69 1wloA9 TYR 102 HE2 0.02 0.16 0.02 -0.04 6.85 7.00 1wloA9 ARG 103 H -0.90 0.02 -0.28 -0.55 8.46 6.75 1wloA9 ARG 103 HA -0.48 -0.17 0.31 -0.75 4.34 3.25 1wloA9 ARG 103 HB2 -0.32 0.31 0.15 -0.04 1.90 2.00 1wloA9 ARG 103 HB3 -0.26 -0.00 -0.02 -0.04 1.80 1.47 1wloA9 ARG 103 HG2 -0.98 -0.09 0.04 -0.04 1.67 0.60 1wloA9 ARG 103 HG3 -0.61 -0.05 0.11 -0.04 1.67 1.08 1wloA9 ARG 103 HD2 -0.15 0.02 0.01 -0.04 3.22 3.06 1wloA9 ARG 103 HD3 -0.17 0.02 0.00 -0.04 3.22 3.03 1wloA9 GLY 104 H -0.14 -0.08 0.16 -0.55 8.43 7.83 1wloA9 GLY 104 HA2 -0.14 -0.07 0.36 -0.51 4.01 3.65 1wloA9 GLY 104 HA3 -0.28 0.14 0.47 -0.51 4.01 3.83 1wloA9 TYR 105 H 0.01 -0.17 0.10 -0.55 8.29 7.67 1wloA9 TYR 105 HA 0.01 0.16 0.47 -0.75 4.56 4.44 1wloA9 TYR 105 HB2 -0.10 0.11 -0.15 -0.04 3.06 2.88 1wloA9 TYR 105 HB3 -0.16 -0.07 -0.03 -0.04 2.98 2.67 1wloA9 TYR 105 HD2 -0.02 -0.10 -0.14 -0.04 7.15 6.85 1wloA9 TYR 105 HE2 0.03 0.05 -0.04 -0.04 6.85 6.85 1wloA9 GLY 106 H 0.07 -0.00 0.13 -0.55 8.43 8.09 1wloA9 GLY 106 HA2 0.10 0.05 0.34 -0.51 4.01 3.98 1wloA9 GLY 106 HA3 0.17 0.31 0.56 -0.51 4.01 4.55 1wloA9 LEU 107 H -0.17 0.26 0.04 -0.55 8.37 7.95 1wloA9 LEU 107 HA 0.25 0.13 0.34 -0.75 4.35 4.31 1wloA9 LEU 107 HB2 0.32 -0.06 0.05 -0.04 1.64 1.90 1wloA9 LEU 107 HB3 0.34 0.04 -0.01 -0.04 1.64 1.97 1wloA9 LEU 107 HG 0.12 0.05 -0.03 -0.04 1.64 1.74 1wloA9 LEU 107 HD13 -0.59 0.01 -0.05 -0.04 0.93 0.25 1wloA9 LEU 107 HD23 -0.10 0.06 0.02 -0.04 0.89 0.83 1wloA9 GLU 108 H 0.26 0.05 -0.18 -0.55 8.60 8.19 1wloA9 GLU 108 HA 0.20 0.25 0.34 -0.75 4.29 4.32 1wloA9 GLU 108 HB2 0.19 -0.11 0.04 -0.04 2.09 2.17 1wloA9 GLU 108 HB3 0.07 0.02 -0.08 -0.04 1.99 1.96 1wloA9 GLU 108 HG2 0.11 0.13 -0.01 -0.04 2.34 2.53 1wloA9 GLU 108 HG3 0.30 -0.04 -0.01 -0.04 2.34 2.55 1wloA9 GLU 109 H 0.07 -0.06 -0.48 -0.55 8.60 7.59 1wloA9 GLU 109 HA -0.07 -0.01 0.30 -0.75 4.29 3.75 1wloA9 GLU 109 HB2 -0.04 -0.15 0.16 -0.04 2.09 2.01 1wloA9 GLU 109 HB3 -0.40 0.03 -0.04 -0.04 1.99 1.54 1wloA9 GLU 109 HG2 -0.15 0.01 0.05 -0.04 2.34 2.22 1wloA9 GLU 109 HG3 -0.07 -0.07 0.01 -0.04 2.34 2.18 1wloA9 PHE 110 H 0.13 0.43 -0.20 -0.55 8.34 8.14 1wloA9 PHE 110 HA -0.15 0.07 0.68 -0.75 4.62 4.47 1wloA9 PHE 110 HB2 -0.55 0.05 0.15 -0.04 3.15 2.77 1wloA9 PHE 110 HB3 -0.64 -0.07 -0.02 -0.04 3.06 2.29 1wloA9 PHE 110 HD2 -0.05 0.03 -0.19 -0.04 7.28 7.03 1wloA9 PHE 110 HE2 0.18 -0.02 -0.13 -0.04 7.38 7.37 1wloA9 PHE 110 HZ 0.07 -0.02 -0.16 -0.04 7.32 7.17 1wloA9 PHE 111 H 0.05 1.04 0.22 -0.55 8.34 9.11 1wloA9 PHE 111 HA -0.00 0.03 0.82 -0.75 4.62 4.72 1wloA9 PHE 111 HB2 -0.13 -0.06 -0.04 -0.04 3.15 2.88 1wloA9 PHE 111 HB3 -0.18 -0.09 -0.02 -0.04 3.06 2.73 1wloA9 PHE 111 HD2 -0.05 -0.10 -0.03 -0.04 7.28 7.06 1wloA9 PHE 111 HE2 0.05 -0.01 0.04 -0.04 7.38 7.41 1wloA9 PHE 111 HZ 0.07 0.01 -0.01 -0.04 7.32 7.35 1wloA9 THR 112 H 0.08 0.08 0.18 -0.55 8.28 8.07 1wloA9 THR 112 HA 0.03 0.25 0.38 -0.75 4.39 4.30 1wloA9 THR 112 HB 0.02 0.15 0.16 -0.04 4.32 4.61 1wloA9 THR 112 HG23 0.03 -0.01 0.13 -0.04 1.22 1.33 1wloA9 PRO 113 HA 0.05 0.12 0.53 -0.51 4.44 4.63 1wloA9 PRO 113 HB2 0.03 0.04 0.08 -0.04 2.28 2.39 1wloA9 PRO 113 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1wloA9 PRO 113 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1wloA9 PRO 113 HG3 0.02 0.09 0.08 -0.04 2.03 2.17 1wloA9 PRO 113 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1wloA9 PRO 113 HD3 0.02 0.26 0.22 -0.04 3.65 4.11 1wloA9 LEU 114 H 0.01 0.00 -0.45 -0.55 8.37 7.38 1wloA9 LEU 114 HA 0.01 0.23 0.73 -0.75 4.35 4.57 1wloA9 LEU 114 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 1wloA9 LEU 114 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 1wloA9 LEU 114 HG 0.01 0.02 0.01 -0.04 1.64 1.63 1wloA9 LEU 114 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1wloA9 LEU 114 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1wloA9 ARG 115 H -0.01 0.06 -0.09 -0.55 8.46 7.87 1wloA9 ARG 115 HA -0.04 0.12 0.44 -0.75 4.34 4.10 1wloA9 ARG 115 HB2 -0.03 0.06 0.09 -0.04 1.90 1.98 1wloA9 ARG 115 HB3 -0.12 0.02 -0.04 -0.04 1.80 1.62 1wloA9 ARG 115 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1wloA9 ARG 115 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.65 1wloA9 ARG 115 HD2 0.03 0.03 0.04 -0.04 3.22 3.27 1wloA9 ARG 115 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1wloA9 LEU 116 H -0.09 0.41 -0.23 -0.55 8.37 7.91 1wloA9 LEU 116 HA -0.47 0.01 0.34 -0.75 4.35 3.47 1wloA9 LEU 116 HB2 -0.04 0.04 0.05 -0.04 1.64 1.66 1wloA9 LEU 116 HB3 -0.07 0.03 -0.09 -0.04 1.64 1.47 1wloA9 LEU 116 HG -0.07 0.00 -0.08 -0.04 1.64 1.46 1wloA9 LEU 116 HD13 -1.68 -0.02 -0.08 -0.04 0.93 -0.89 1wloA9 LEU 116 HD23 -0.21 0.04 -0.15 -0.04 0.89 0.53 1wloA9 ARG 117 H -0.02 0.24 -0.46 -0.55 8.46 7.67 1wloA9 ARG 117 HA 0.04 0.01 0.26 -0.75 4.34 3.90 1wloA9 ARG 117 HB2 0.01 0.27 0.06 -0.04 1.90 2.20 1wloA9 ARG 117 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 1wloA9 ARG 117 HG2 0.04 -0.07 0.11 -0.04 1.67 1.70 1wloA9 ARG 117 HG3 0.02 0.20 0.24 -0.04 1.67 2.09 1wloA9 ARG 117 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 1wloA9 ARG 117 HD3 0.03 -0.03 0.06 -0.04 3.22 3.24 1wloA9 GLY 118 H -0.04 0.27 -0.94 -0.55 8.43 7.18 1wloA9 GLY 118 HA2 0.04 0.05 0.49 -0.51 4.01 4.08 1wloA9 GLY 118 HA3 0.02 0.02 0.11 -0.51 4.01 3.65 1wloA9 LEU 119 H -0.14 0.47 0.20 -0.55 8.37 8.35 1wloA9 LEU 119 HA 0.13 0.00 0.33 -0.75 4.35 4.06 1wloA9 LEU 119 HB2 -0.61 -0.01 0.14 -0.04 1.64 1.11 1wloA9 LEU 119 HB3 -1.01 0.01 -0.05 -0.04 1.64 0.56 1wloA9 LEU 119 HG -0.31 0.02 0.04 -0.04 1.64 1.35 1wloA9 LEU 119 HD13 -0.34 0.01 0.01 -0.04 0.93 0.57 1wloA9 LEU 119 HD23 -1.42 0.00 -0.04 -0.04 0.89 -0.61 1wloA9 GLU 120 H 0.00 0.67 -0.41 -0.55 8.60 8.32 1wloA9 GLU 120 HA 0.33 0.01 0.38 -0.75 4.29 4.26 1wloA9 GLU 120 HB2 0.12 0.09 0.01 -0.04 2.09 2.26 1wloA9 GLU 120 HB3 0.20 -0.05 0.05 -0.04 1.99 2.14 1wloA9 GLU 120 HG2 0.41 0.17 0.10 -0.04 2.34 2.97 1wloA9 GLU 120 HG3 0.04 0.03 -0.07 -0.04 2.34 2.30 1wloA9 ALA 121 H 0.09 0.33 -0.08 -0.55 8.40 8.19 1wloA9 ALA 121 HA 0.06 -0.04 0.34 -0.75 4.34 3.95 1wloA9 ALA 121 HB3 0.05 0.02 0.13 -0.04 1.41 1.56 1wloA9 ALA 122 H 0.17 0.38 -0.76 -0.55 8.40 7.64 1wloA9 ALA 122 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 1wloA9 ALA 122 HB3 0.26 -0.02 0.09 -0.04 1.41 1.70 1wloA9 LEU 123 H 0.18 0.40 0.08 -0.55 8.37 8.48 1wloA9 LEU 123 HA 0.03 0.00 0.41 -0.75 4.35 4.04 1wloA9 LEU 123 HB2 0.05 -0.04 0.09 -0.04 1.64 1.69 1wloA9 LEU 123 HB3 0.14 0.01 0.17 -0.04 1.64 1.92 1wloA9 LEU 123 HG 0.00 0.02 -0.27 -0.04 1.64 1.36 1wloA9 LEU 123 HD13 -0.17 0.02 -0.01 -0.04 0.93 0.74 1wloA9 LEU 123 HD23 0.04 0.03 -0.29 -0.04 0.89 0.64 1wloA9 LEU 124 H 0.08 0.32 -0.09 -0.55 8.37 8.14 1wloA9 LEU 124 HA 0.03 0.06 0.31 -0.75 4.35 4.00 1wloA9 LEU 124 HB2 0.04 0.00 0.07 -0.04 1.64 1.71 1wloA9 LEU 124 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 1wloA9 LEU 124 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 1wloA9 LEU 124 HD13 0.07 0.01 -0.02 -0.04 0.93 0.94 1wloA9 LEU 124 HD23 0.12 -0.01 -0.32 -0.04 0.89 0.64 1wloA9 ARG 125 H 0.02 1.04 -0.15 -0.55 8.46 8.82 1wloA9 ARG 125 HA -0.02 -0.05 0.37 -0.75 4.34 3.89 1wloA9 ARG 125 HB2 -0.03 0.20 0.26 -0.04 1.90 2.29 1wloA9 ARG 125 HB3 -0.06 -0.06 0.01 -0.04 1.80 1.64 1wloA9 ARG 125 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.55 1wloA9 ARG 125 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.65 1wloA9 ARG 125 HD2 -0.05 -0.06 -0.22 -0.04 3.22 2.84 1wloA9 ARG 125 HD3 -0.12 0.10 -0.04 -0.04 3.22 3.11 1wloA9 LEU 126 H -0.02 0.82 0.12 -0.55 8.37 8.74 1wloA9 LEU 126 HA -0.07 -0.08 0.41 -0.75 4.35 3.86 1wloA9 LEU 126 HB2 -0.03 0.14 0.19 -0.04 1.64 1.90 1wloA9 LEU 126 HB3 -0.09 -0.08 -0.00 -0.04 1.64 1.43 1wloA9 LEU 126 HG -0.05 0.04 0.10 -0.04 1.64 1.69 1wloA9 LEU 126 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.82 1wloA9 LEU 126 HD23 -0.17 -0.02 -0.23 -0.04 0.89 0.43 1wloA9 GLN 127 H -0.02 1.08 -0.08 -0.55 8.47 8.90 1wloA9 GLN 127 HA -0.04 -0.07 0.35 -0.75 4.36 3.85 1wloA9 GLN 127 HB2 -0.01 0.10 0.10 -0.04 2.15 2.31 1wloA9 GLN 127 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.94 1wloA9 GLN 127 HG2 -0.04 -0.05 0.07 -0.04 2.40 2.34 1wloA9 GLN 127 HG3 -0.03 -0.00 0.02 -0.04 2.39 2.34 1wloA9 GLN 127 HE21 -0.06 0.47 0.19 -0.04 6.97 7.54 1wloA9 GLN 127 HE22 -0.02 0.54 0.01 -0.04 7.69 8.18 1wloA9 ALA 128 H -0.03 0.58 -0.40 -0.55 8.40 8.01 1wloA9 ALA 128 HA -0.02 -0.00 0.63 -0.75 4.34 4.20 1wloA9 ALA 128 HB3 -0.02 -0.00 0.14 -0.04 1.41 1.49 1wloA9 GLN 129 H -0.05 0.47 -0.01 -0.55 8.47 8.34 1wloA9 GLN 129 HA -0.04 0.05 0.60 -0.75 4.36 4.21 1wloA9 GLN 129 HB2 -0.07 0.07 0.30 -0.04 2.15 2.41 1wloA9 GLN 129 HB3 -0.08 0.04 0.12 -0.04 2.02 2.06 1wloA9 GLN 129 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 1wloA9 GLN 129 HG3 -0.05 0.03 -0.05 -0.04 2.39 2.29 1wloA9 GLN 129 HE21 -0.04 -0.00 -0.05 -0.04 6.97 6.83 1wloA9 GLN 129 HE22 0.05 0.07 0.12 -0.04 7.69 7.89 1wloA9 VAL 130 H -0.06 0.63 0.00 -0.55 8.24 8.27 1wloA9 VAL 130 HA -0.07 0.04 0.41 -0.75 4.13 3.75 1wloA9 VAL 130 HB -0.05 0.15 0.08 -0.04 2.12 2.26 1wloA9 VAL 130 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.74 1wloA9 VAL 130 HG23 -0.09 0.06 -0.14 -0.04 0.95 0.75 1wloA9 ARG 131 H -0.03 0.46 -0.23 -0.55 8.46 8.11 1wloA9 ARG 131 HA -0.02 -0.01 0.29 -0.75 4.34 3.85 1wloA9 ARG 131 HB2 -0.02 0.18 0.11 -0.04 1.90 2.13 1wloA9 ARG 131 HB3 -0.02 -0.05 -0.01 -0.04 1.80 1.69 1wloA9 ARG 131 HG2 -0.02 -0.08 0.07 -0.04 1.67 1.60 1wloA9 ARG 131 HG3 -0.02 0.12 0.12 -0.04 1.67 1.85 1wloA9 ARG 131 HD2 -0.01 0.05 0.05 -0.04 3.22 3.27 1wloA9 ARG 131 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.13 1wloA9 LYS 132 H -0.03 0.26 -0.99 -0.55 8.42 7.11 1wloA9 LYS 132 HA -0.02 0.06 0.58 -0.75 4.32 4.19 1wloA9 LYS 132 HB2 -0.03 0.13 0.09 -0.04 1.87 2.02 1wloA9 LYS 132 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.72 1wloA9 LYS 132 HG2 -0.03 0.19 0.16 -0.04 1.46 1.74 1wloA9 LYS 132 HG3 -0.02 -0.08 0.07 -0.04 1.46 1.39 1wloA9 LYS 132 HD2 -0.02 -0.15 -0.40 -0.04 1.69 1.08 1wloA9 LYS 132 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 1wloA9 LYS 132 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 1wloA9 LYS 132 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 1wloA9 ALA 133 H -0.04 0.35 0.07 -0.55 8.40 8.23 1wloA9 ALA 133 HA -0.03 0.03 0.48 -0.75 4.34 4.06 1wloA9 ALA 133 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 1wloA9 LEU 134 H -0.03 0.60 -0.20 -0.55 8.37 8.20 1wloA9 LEU 134 HA -0.02 0.02 0.34 -0.75 4.35 3.94 1wloA9 LEU 134 HB2 -0.02 0.14 0.02 -0.04 1.64 1.75 1wloA9 LEU 134 HB3 -0.02 -0.05 -0.00 -0.04 1.64 1.53 1wloA9 LEU 134 HG -0.03 0.15 -0.27 -0.04 1.64 1.46 1wloA9 LEU 134 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1wloA9 LEU 134 HD23 -0.03 -0.04 -0.13 -0.04 0.89 0.64 1wloA9 THR 135 H -0.02 0.30 -0.39 -0.55 8.28 7.63 1wloA9 THR 135 HA -0.01 0.04 0.48 -0.75 4.39 4.14 1wloA9 THR 135 HB -0.01 -0.00 0.11 -0.04 4.32 4.37 1wloA9 THR 135 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 1wloA9 SER 136 H -0.02 0.35 -1.06 -0.55 8.46 7.18 1wloA9 SER 136 HA -0.01 0.09 0.54 -0.75 4.49 4.35 1wloA9 SER 136 HB2 -0.02 0.04 0.16 -0.04 3.95 4.10 1wloA9 SER 136 HB3 -0.02 0.06 0.19 -0.04 3.93 4.12