============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 11 0.840 64.170 61.011 38.788 -99.200 -91.000 HIS 24 0.900 52.612 48.695 47.540 -99.200 -91.000 PHE 40 1.000 63.544 72.080 44.022 -99.200 -91.000 TYR 48 0.840 58.379 69.893 32.614 -99.200 -91.000 PHE 49 1.000 57.763 64.953 31.633 -99.200 -91.000 TYR 52 0.840 50.503 66.537 40.721 -99.200 -91.000 TYR 54 0.840 56.482 60.125 44.165 -99.200 -91.000 HIS 65 0.900 51.507 54.613 30.201 -99.200 -91.000 TRP 73 1.040 58.696 53.494 20.616 -99.200 -91.000 TRP6 73 1.020 57.729 55.491 19.816 -99.200 -91.000 TYR 89 0.840 73.209 44.748 22.756 -99.200 -91.000 PHE 92 1.000 67.945 46.510 18.825 -99.200 -91.000 PHE 96 1.000 62.973 51.378 22.132 -99.200 -91.000 PHE 101 1.000 66.947 42.919 10.420 -99.200 -91.000 PHE 102 1.000 64.380 48.274 5.271 -99.200 -91.000 HIS 120 0.900 68.374 48.578 -3.241 -99.200 -91.000 PHE 162 1.000 74.454 53.042 16.103 -99.200 -91.000 PHE 180 1.000 84.243 54.337 20.317 -99.200 -91.000 PHE 189 1.000 86.971 61.740 37.162 -99.200 -91.000 TRP 196 1.040 84.484 58.353 39.806 -99.200 -91.000 TRP6 196 1.020 84.124 60.128 41.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcbD1 PRO 4 HA -0.06 -0.02 0.16 -0.51 4.44 4.02 1xcbD1 PRO 4 HB2 -0.15 -0.03 0.17 -0.04 2.28 2.24 1xcbD1 PRO 4 HB3 -0.19 -0.01 0.09 -0.04 2.02 1.87 1xcbD1 PRO 4 HG2 -1.27 0.07 0.04 -0.04 2.03 0.83 1xcbD1 PRO 4 HG3 -0.34 0.00 0.04 -0.04 2.03 1.69 1xcbD1 PRO 4 HD2 0.12 0.05 -0.02 -0.04 3.68 3.80 1xcbD1 PRO 4 HD3 -0.03 0.03 0.02 -0.04 3.65 3.64 1xcbD1 GLU 5 H 0.02 0.23 0.06 -0.55 8.60 8.37 1xcbD1 GLU 5 HA 0.07 0.11 0.46 -0.75 4.29 4.17 1xcbD1 GLU 5 HB2 0.02 0.01 0.17 -0.04 2.09 2.24 1xcbD1 GLU 5 HB3 0.02 0.02 0.26 -0.04 1.99 2.25 1xcbD1 GLU 5 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 1xcbD1 GLU 5 HG3 0.03 0.04 0.06 -0.04 2.34 2.44 1xcbD1 ALA 6 H 0.01 0.31 -0.55 -0.55 8.40 7.63 1xcbD1 ALA 6 HA -0.02 0.19 0.82 -0.75 4.34 4.59 1xcbD1 ALA 6 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.33 1xcbD1 ALA 7 H 0.02 0.43 0.25 -0.55 8.40 8.55 1xcbD1 ALA 7 HA -0.04 0.10 0.51 -0.75 4.34 4.15 1xcbD1 ALA 7 HB3 0.10 0.06 0.14 -0.04 1.41 1.66 1xcbD1 ILE 8 H -0.01 0.10 -0.54 -0.55 8.25 7.25 1xcbD1 ILE 8 HA -0.06 0.23 0.63 -0.75 4.18 4.23 1xcbD1 ILE 8 HB -0.02 -0.01 -0.00 -0.04 1.89 1.81 1xcbD1 ILE 8 HG12 0.04 0.10 -0.04 -0.04 1.49 1.54 1xcbD1 ILE 8 HG13 0.06 0.07 -0.10 -0.04 1.21 1.20 1xcbD1 ILE 8 HG23 -0.04 0.03 -0.11 -0.04 0.93 0.76 1xcbD1 ILE 8 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.80 1xcbD1 SER 9 H -0.06 0.20 -0.04 -0.55 8.46 8.01 1xcbD1 SER 9 HA -0.08 0.09 0.40 -0.75 4.49 4.14 1xcbD1 SER 9 HB2 -0.07 0.04 0.07 -0.04 3.95 3.95 1xcbD1 SER 9 HB3 -0.06 0.02 0.11 -0.04 3.93 3.97 1xcbD1 ARG 10 H -0.15 0.07 -0.68 -0.55 8.46 7.15 1xcbD1 ARG 10 HA -0.32 0.13 0.39 -0.75 4.34 3.79 1xcbD1 ARG 10 HB2 -0.16 0.02 0.07 -0.04 1.90 1.78 1xcbD1 ARG 10 HB3 -0.41 0.11 -0.11 -0.04 1.80 1.35 1xcbD1 ARG 10 HG2 -0.32 -0.01 -0.06 -0.04 1.67 1.25 1xcbD1 ARG 10 HG3 -0.13 0.05 -0.05 -0.04 1.67 1.50 1xcbD1 ARG 10 HD2 0.03 0.01 -0.10 -0.04 3.22 3.12 1xcbD1 ARG 10 HD3 0.04 -0.04 -0.11 -0.04 3.22 3.07 1xcbD1 LEU 11 H -0.24 0.21 -0.39 -0.55 8.37 7.40 1xcbD1 LEU 11 HA -0.30 0.01 0.43 -0.75 4.35 3.74 1xcbD1 LEU 11 HB2 -0.14 0.10 0.22 -0.04 1.64 1.78 1xcbD1 LEU 11 HB3 -0.13 -0.02 -0.00 -0.04 1.64 1.45 1xcbD1 LEU 11 HG -0.10 0.49 0.23 -0.04 1.64 2.22 1xcbD1 LEU 11 HD13 -0.32 -0.04 -0.04 -0.04 0.93 0.49 1xcbD1 LEU 11 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1xcbD1 ILE 12 H -0.14 0.63 -0.08 -0.55 8.25 8.11 1xcbD1 ILE 12 HA -0.05 0.04 0.38 -0.75 4.18 3.80 1xcbD1 ILE 12 HB -0.08 0.07 0.11 -0.04 1.89 1.95 1xcbD1 ILE 12 HG12 -0.04 0.01 -0.01 -0.04 1.49 1.40 1xcbD1 ILE 12 HG13 -0.08 0.23 0.02 -0.04 1.21 1.35 1xcbD1 ILE 12 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1xcbD1 ILE 12 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 1xcbD1 THR 13 H -0.16 0.40 -0.39 -0.55 8.28 7.58 1xcbD1 THR 13 HA -0.04 0.00 0.36 -0.75 4.39 3.96 1xcbD1 THR 13 HB -0.22 0.11 0.17 -0.04 4.32 4.34 1xcbD1 THR 13 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1xcbD1 TYR 14 H -0.23 0.53 -0.17 -0.55 8.29 7.87 1xcbD1 TYR 14 HA -0.04 -0.01 0.31 -0.75 4.56 4.07 1xcbD1 TYR 14 HB2 -0.06 0.14 0.10 -0.04 3.06 3.19 1xcbD1 TYR 14 HB3 -0.07 -0.09 -0.06 -0.04 2.98 2.71 1xcbD1 TYR 14 HD2 -0.05 -0.02 -0.07 -0.04 7.15 6.97 1xcbD1 TYR 14 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.67 1xcbD1 LEU 15 H 0.04 0.57 -0.27 -0.55 8.37 8.17 1xcbD1 LEU 15 HA 0.03 0.00 0.39 -0.75 4.35 4.01 1xcbD1 LEU 15 HB2 0.01 0.05 0.05 -0.04 1.64 1.70 1xcbD1 LEU 15 HB3 0.00 0.13 0.11 -0.04 1.64 1.84 1xcbD1 LEU 15 HG 0.01 -0.04 -0.24 -0.04 1.64 1.33 1xcbD1 LEU 15 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1xcbD1 LEU 15 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1xcbD1 ARG 16 H 0.01 0.53 -0.10 -0.55 8.46 8.35 1xcbD1 ARG 16 HA 0.01 0.00 0.36 -0.75 4.34 3.96 1xcbD1 ARG 16 HB2 -0.00 0.13 0.17 -0.04 1.90 2.16 1xcbD1 ARG 16 HB3 0.01 0.08 0.13 -0.04 1.80 1.99 1xcbD1 ARG 16 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.55 1xcbD1 ARG 16 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1xcbD1 ARG 16 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1xcbD1 ARG 16 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 1xcbD1 ILE 17 H 0.03 0.60 -0.15 -0.55 8.25 8.19 1xcbD1 ILE 17 HA 0.02 -0.01 0.30 -0.75 4.18 3.73 1xcbD1 ILE 17 HB 0.05 0.17 0.06 -0.04 1.89 2.13 1xcbD1 ILE 17 HG12 0.06 0.32 0.01 -0.04 1.49 1.84 1xcbD1 ILE 17 HG13 0.07 -0.04 -0.20 -0.04 1.21 1.00 1xcbD1 ILE 17 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1xcbD1 ILE 17 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1xcbD1 LEU 18 H 0.02 0.41 -0.58 -0.55 8.37 7.68 1xcbD1 LEU 18 HA -0.00 -0.00 0.61 -0.75 4.35 4.21 1xcbD1 LEU 18 HB2 0.00 0.14 0.15 -0.04 1.64 1.89 1xcbD1 LEU 18 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1xcbD1 LEU 18 HG -0.03 0.08 -0.08 -0.04 1.64 1.57 1xcbD1 LEU 18 HD13 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1xcbD1 LEU 18 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1xcbD1 GLU 19 H 0.01 0.68 0.01 -0.55 8.60 8.75 1xcbD1 GLU 19 HA 0.00 0.08 0.62 -0.75 4.29 4.24 1xcbD1 GLU 19 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 1xcbD1 GLU 19 HB3 0.00 -0.05 0.09 -0.04 1.99 2.00 1xcbD1 GLU 19 HG2 0.00 -0.05 -0.07 -0.04 2.34 2.18 1xcbD1 GLU 19 HG3 0.01 0.23 -0.07 -0.04 2.34 2.47 1xcbD1 GLU 20 H 0.01 0.34 -0.23 -0.55 8.60 8.17 1xcbD1 GLU 20 HA 0.01 0.15 0.78 -0.75 4.29 4.47 1xcbD1 GLU 20 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 1xcbD1 GLU 20 HB3 0.01 0.04 0.01 -0.04 1.99 2.00 1xcbD1 GLU 20 HG2 0.01 0.11 0.11 -0.04 2.34 2.52 1xcbD1 GLU 20 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.22 1xcbD1 LEU 21 H 0.01 0.39 -0.07 -0.55 8.37 8.15 1xcbD1 LEU 21 HA 0.01 0.06 0.31 -0.75 4.35 3.98 1xcbD1 LEU 21 HB2 0.01 0.54 0.31 -0.04 1.64 2.45 1xcbD1 LEU 21 HB3 0.00 0.00 0.00 -0.04 1.64 1.61 1xcbD1 LEU 21 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1xcbD1 LEU 21 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.81 1xcbD1 LEU 21 HD23 0.02 -0.02 0.03 -0.04 0.89 0.87 1xcbD1 GLU 22 H 0.00 0.06 -0.88 -0.55 8.60 7.24 1xcbD1 GLU 22 HA 0.01 -0.11 0.78 -0.75 4.29 4.22 1xcbD1 GLU 22 HB2 -0.01 0.01 -0.11 -0.04 2.09 1.94 1xcbD1 GLU 22 HB3 -0.00 0.13 -0.05 -0.04 1.99 2.03 1xcbD1 GLU 22 HG2 -0.00 0.03 -0.13 -0.04 2.34 2.21 1xcbD1 GLU 22 HG3 -0.01 -0.09 0.01 -0.04 2.34 2.21 1xcbD1 ALA 23 H 0.01 -0.01 -0.49 -0.55 8.40 7.36 1xcbD1 ALA 23 HA 0.01 0.04 0.47 -0.75 4.34 4.11 1xcbD1 ALA 23 HB3 0.01 0.11 0.25 -0.04 1.41 1.74 1xcbD1 GLN 24 H 0.01 0.58 -0.35 -0.55 8.47 8.16 1xcbD1 GLN 24 HA 0.01 0.11 0.61 -0.75 4.36 4.33 1xcbD1 GLN 24 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1xcbD1 GLN 24 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.93 1xcbD1 GLN 24 HG2 0.01 0.24 -0.06 -0.04 2.40 2.55 1xcbD1 GLN 24 HG3 0.01 0.02 -0.25 -0.04 2.39 2.13 1xcbD1 GLN 24 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1xcbD1 GLN 24 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1xcbD1 GLY 25 H 0.01 0.45 -1.19 -0.55 8.43 7.16 1xcbD1 GLY 25 HA2 0.02 -0.00 0.37 -0.51 4.01 3.88 1xcbD1 GLY 25 HA3 0.02 -0.03 0.25 -0.51 4.01 3.75 1xcbD1 VAL 26 H 0.02 0.17 0.12 -0.55 8.24 8.00 1xcbD1 VAL 26 HA 0.05 0.14 0.92 -0.75 4.13 4.49 1xcbD1 VAL 26 HB 0.03 0.08 0.24 -0.04 2.12 2.42 1xcbD1 VAL 26 HG13 0.04 -0.01 0.13 -0.04 0.97 1.08 1xcbD1 VAL 26 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1xcbD1 HIS 27 H 0.13 0.19 -0.05 -0.55 8.41 8.14 1xcbD1 HIS 27 HA 0.02 -0.03 0.33 -0.75 4.63 4.20 1xcbD1 HIS 27 HB2 0.01 0.03 0.13 -0.04 3.26 3.39 1xcbD1 HIS 27 HB3 0.01 0.01 0.06 -0.04 3.20 3.24 1xcbD1 HIS 27 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 1xcbD1 HIS 27 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 1xcbD1 ARG 28 H 0.14 0.14 -0.19 -0.55 8.46 8.00 1xcbD1 ARG 28 HA 0.12 0.06 1.27 -0.75 4.34 5.03 1xcbD1 ARG 28 HB2 0.10 -0.03 0.04 -0.04 1.90 1.97 1xcbD1 ARG 28 HB3 0.10 0.07 0.10 -0.04 1.80 2.03 1xcbD1 ARG 28 HG2 0.35 0.03 -0.08 -0.04 1.67 1.93 1xcbD1 ARG 28 HG3 0.58 -0.14 -0.39 -0.04 1.67 1.68 1xcbD1 ARG 28 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1xcbD1 ARG 28 HD3 0.06 0.05 -0.05 -0.04 3.22 3.24 1xcbD1 THR 29 H 0.10 0.69 0.45 -0.55 8.28 8.97 1xcbD1 THR 29 HA 0.06 0.17 0.80 -0.75 4.39 4.67 1xcbD1 THR 29 HB 0.04 0.16 -0.12 -0.04 4.32 4.36 1xcbD1 THR 29 HG23 0.10 0.00 -0.19 -0.04 1.22 1.09 1xcbD1 SER 30 H 0.07 0.21 0.23 -0.55 8.46 8.43 1xcbD1 SER 30 HA 0.21 0.16 0.71 -0.75 4.49 4.82 1xcbD1 SER 30 HB2 0.04 0.19 -0.18 -0.04 3.95 3.95 1xcbD1 SER 30 HB3 0.04 -0.11 0.07 -0.04 3.93 3.89 1xcbD1 SER 31 H 0.30 0.30 0.11 -0.55 8.46 8.62 1xcbD1 SER 31 HA 0.00 0.06 0.33 -0.75 4.49 4.13 1xcbD1 SER 31 HB2 0.04 0.09 0.10 -0.04 3.95 4.14 1xcbD1 SER 31 HB3 0.18 0.10 0.11 -0.04 3.93 4.28 1xcbD1 GLU 32 H 0.04 0.07 -0.45 -0.55 8.60 7.72 1xcbD1 GLU 32 HA 0.02 0.02 0.48 -0.75 4.29 4.06 1xcbD1 GLU 32 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1xcbD1 GLU 32 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 1xcbD1 GLU 32 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 1xcbD1 GLU 32 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 1xcbD1 GLN 33 H 0.03 0.20 0.11 -0.55 8.47 8.26 1xcbD1 GLN 33 HA 0.01 0.08 0.45 -0.75 4.36 4.15 1xcbD1 GLN 33 HB2 0.02 0.00 0.20 -0.04 2.15 2.33 1xcbD1 GLN 33 HB3 0.02 -0.13 0.28 -0.04 2.02 2.15 1xcbD1 GLN 33 HG2 0.01 0.03 -0.14 -0.04 2.40 2.25 1xcbD1 GLN 33 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 1xcbD1 GLN 33 HE21 0.02 0.09 0.07 -0.04 6.97 7.11 1xcbD1 GLN 33 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 1xcbD1 LEU 34 H -0.01 0.31 -0.19 -0.55 8.37 7.94 1xcbD1 LEU 34 HA -0.05 0.09 0.28 -0.75 4.35 3.92 1xcbD1 LEU 34 HB2 -0.15 -0.04 0.05 -0.04 1.64 1.47 1xcbD1 LEU 34 HB3 -0.30 0.06 -0.07 -0.04 1.64 1.28 1xcbD1 LEU 34 HG -0.05 -0.09 -0.20 -0.04 1.64 1.25 1xcbD1 LEU 34 HD13 -0.35 -0.01 -0.19 -0.04 0.93 0.34 1xcbD1 LEU 34 HD23 -0.12 0.03 -0.11 -0.04 0.89 0.66 1xcbD1 GLY 35 H -0.05 0.69 0.03 -0.55 8.43 8.56 1xcbD1 GLY 35 HA2 0.04 -0.03 0.39 -0.51 4.01 3.90 1xcbD1 GLY 35 HA3 0.01 0.17 0.29 -0.51 4.01 3.98 1xcbD1 GLU 36 H 0.01 0.40 -0.54 -0.55 8.60 7.91 1xcbD1 GLU 36 HA 0.02 -0.04 0.45 -0.75 4.29 3.96 1xcbD1 GLU 36 HB2 0.01 0.38 0.36 -0.04 2.09 2.80 1xcbD1 GLU 36 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 1xcbD1 GLU 36 HG2 0.01 -0.08 0.04 -0.04 2.34 2.27 1xcbD1 GLU 36 HG3 0.01 -0.07 -0.00 -0.04 2.34 2.24 1xcbD1 LEU 37 H 0.01 0.58 0.08 -0.55 8.37 8.49 1xcbD1 LEU 37 HA 0.00 0.05 0.48 -0.75 4.35 4.13 1xcbD1 LEU 37 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 1xcbD1 LEU 37 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 1xcbD1 LEU 37 HG 0.01 0.25 0.19 -0.04 1.64 2.05 1xcbD1 LEU 37 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.78 1xcbD1 LEU 37 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1xcbD1 ALA 38 H 0.04 0.32 -0.28 -0.55 8.40 7.94 1xcbD1 ALA 38 HA 0.06 0.10 0.53 -0.75 4.34 4.27 1xcbD1 ALA 38 HB3 0.20 -0.05 -0.04 -0.04 1.41 1.49 1xcbD1 GLN 39 H 0.04 0.36 -0.30 -0.55 8.47 8.02 1xcbD1 GLN 39 HA 0.02 0.03 0.30 -0.75 4.36 3.95 1xcbD1 GLN 39 HB2 0.01 0.41 0.31 -0.04 2.15 2.84 1xcbD1 GLN 39 HB3 0.01 -0.12 0.28 -0.04 2.02 2.15 1xcbD1 GLN 39 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.34 1xcbD1 GLN 39 HG3 -0.02 0.07 -0.25 -0.04 2.39 2.15 1xcbD1 GLN 39 HE21 -0.09 -0.03 0.00 -0.04 6.97 6.80 1xcbD1 GLN 39 HE22 -0.06 0.04 -0.03 -0.04 7.69 7.60 1xcbD1 VAL 40 H 0.06 0.67 0.15 -0.55 8.24 8.57 1xcbD1 VAL 40 HA 0.06 0.07 0.68 -0.75 4.13 4.19 1xcbD1 VAL 40 HB 0.09 -0.10 -0.04 -0.04 2.12 2.03 1xcbD1 VAL 40 HG13 0.05 0.04 -0.35 -0.04 0.97 0.67 1xcbD1 VAL 40 HG23 0.20 -0.01 -0.13 -0.04 0.95 0.97 1xcbD1 THR 41 H 0.08 0.15 0.10 -0.55 8.28 8.06 1xcbD1 THR 41 HA 0.07 0.10 0.35 -0.75 4.39 4.16 1xcbD1 THR 41 HB 0.17 -0.09 0.13 -0.04 4.32 4.49 1xcbD1 THR 41 HG23 0.09 0.06 0.09 -0.04 1.22 1.42 1xcbD1 ALA 42 H 0.08 0.18 0.19 -0.55 8.40 8.30 1xcbD1 ALA 42 HA 0.03 0.21 0.47 -0.75 4.34 4.29 1xcbD1 ALA 42 HB3 0.05 0.00 -0.02 -0.04 1.41 1.41 1xcbD1 PHE 43 H 0.22 0.04 -0.22 -0.55 8.34 7.83 1xcbD1 PHE 43 HA 0.02 0.11 0.37 -0.75 4.62 4.36 1xcbD1 PHE 43 HB2 0.01 0.06 0.07 -0.04 3.15 3.24 1xcbD1 PHE 43 HB3 0.02 -0.08 0.06 -0.04 3.06 3.01 1xcbD1 PHE 43 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 1xcbD1 PHE 43 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 1xcbD1 PHE 43 HZ 0.00 0.04 -0.04 -0.04 7.32 7.28 1xcbD1 GLN 44 H 0.07 0.12 -0.30 -0.55 8.47 7.82 1xcbD1 GLN 44 HA -0.51 0.07 0.43 -0.75 4.36 3.60 1xcbD1 GLN 44 HB2 0.05 -0.06 0.04 -0.04 2.15 2.14 1xcbD1 GLN 44 HB3 0.04 0.15 -0.07 -0.04 2.02 2.10 1xcbD1 GLN 44 HG2 0.02 0.03 -0.12 -0.04 2.40 2.29 1xcbD1 GLN 44 HG3 -0.09 -0.01 0.02 -0.04 2.39 2.26 1xcbD1 GLN 44 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 1xcbD1 GLN 44 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 1xcbD1 VAL 45 H -0.02 0.34 -0.33 -0.55 8.24 7.67 1xcbD1 VAL 45 HA -0.02 0.08 0.34 -0.75 4.13 3.78 1xcbD1 VAL 45 HB -0.10 0.09 0.17 -0.04 2.12 2.24 1xcbD1 VAL 45 HG13 -0.52 -0.02 -0.10 -0.04 0.97 0.29 1xcbD1 VAL 45 HG23 -0.14 0.05 0.01 -0.04 0.95 0.83 1xcbD1 ARG 46 H -0.06 0.37 -0.25 -0.55 8.46 7.97 1xcbD1 ARG 46 HA 0.04 0.07 0.54 -0.75 4.34 4.24 1xcbD1 ARG 46 HB2 -0.02 0.11 0.07 -0.04 1.90 2.02 1xcbD1 ARG 46 HB3 0.04 0.01 0.06 -0.04 1.80 1.86 1xcbD1 ARG 46 HG2 0.14 -0.06 -0.01 -0.04 1.67 1.70 1xcbD1 ARG 46 HG3 0.04 0.25 0.11 -0.04 1.67 2.03 1xcbD1 ARG 46 HD2 0.05 0.05 0.02 -0.04 3.22 3.30 1xcbD1 ARG 46 HD3 0.07 -0.11 0.02 -0.04 3.22 3.16 1xcbD1 LYS 47 H -0.22 0.31 -0.17 -0.55 8.42 7.78 1xcbD1 LYS 47 HA -0.13 0.02 0.35 -0.75 4.32 3.82 1xcbD1 LYS 47 HB2 -0.76 0.07 0.12 -0.04 1.87 1.26 1xcbD1 LYS 47 HB3 -0.27 0.13 0.15 -0.04 1.79 1.76 1xcbD1 LYS 47 HG2 -0.23 -0.03 -0.04 -0.04 1.46 1.13 1xcbD1 LYS 47 HG3 -0.16 0.02 0.00 -0.04 1.46 1.28 1xcbD1 LYS 47 HD2 -0.17 0.01 0.01 -0.04 1.69 1.50 1xcbD1 LYS 47 HD3 -0.85 -0.04 -0.05 -0.04 1.68 0.70 1xcbD1 LYS 47 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1xcbD1 LYS 47 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.94 1xcbD1 ASP 48 H 0.03 0.41 -0.43 -0.55 8.40 7.86 1xcbD1 ASP 48 HA 0.22 0.07 0.50 -0.75 4.63 4.66 1xcbD1 ASP 48 HB2 0.30 0.10 0.09 -0.04 2.71 3.16 1xcbD1 ASP 48 HB3 0.27 0.01 -0.01 -0.04 2.70 2.92 1xcbD1 LEU 49 H 0.11 0.43 0.00 -0.55 8.37 8.36 1xcbD1 LEU 49 HA 0.19 0.07 0.41 -0.75 4.35 4.27 1xcbD1 LEU 49 HB2 0.09 -0.04 0.18 -0.04 1.64 1.83 1xcbD1 LEU 49 HB3 0.11 0.22 0.07 -0.04 1.64 2.00 1xcbD1 LEU 49 HG -0.13 0.23 0.13 -0.04 1.64 1.83 1xcbD1 LEU 49 HD13 -0.54 -0.03 -0.04 -0.04 0.93 0.27 1xcbD1 LEU 49 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1xcbD1 SER 50 H 0.17 0.62 -0.14 -0.55 8.46 8.57 1xcbD1 SER 50 HA 0.44 -0.05 0.29 -0.75 4.49 4.42 1xcbD1 SER 50 HB2 0.24 -0.04 -0.00 -0.04 3.95 4.10 1xcbD1 SER 50 HB3 0.09 -0.01 0.02 -0.04 3.93 3.99 1xcbD1 TYR 51 H 0.28 0.25 -0.54 -0.55 8.29 7.73 1xcbD1 TYR 51 HA -0.04 -0.01 0.40 -0.75 4.56 4.15 1xcbD1 TYR 51 HB2 0.01 0.18 0.23 -0.04 3.06 3.43 1xcbD1 TYR 51 HB3 0.11 0.25 0.14 -0.04 2.98 3.43 1xcbD1 TYR 51 HD2 -0.02 0.01 0.04 -0.04 7.15 7.13 1xcbD1 TYR 51 HE2 -0.08 -0.03 0.00 -0.04 6.85 6.69 1xcbD1 PHE 52 H 0.27 0.25 -0.94 -0.55 8.34 7.37 1xcbD1 PHE 52 HA -0.13 0.18 0.83 -0.75 4.62 4.75 1xcbD1 PHE 52 HB2 0.04 0.05 0.08 -0.04 3.15 3.28 1xcbD1 PHE 52 HB3 -0.01 -0.05 0.19 -0.04 3.06 3.15 1xcbD1 PHE 52 HD2 0.05 0.15 -0.03 -0.04 7.28 7.40 1xcbD1 PHE 52 HE2 0.13 -0.03 -0.05 -0.04 7.38 7.39 1xcbD1 PHE 52 HZ 0.07 -0.06 -0.08 -0.04 7.32 7.21 1xcbD1 GLY 53 H 0.06 0.54 -0.13 -0.55 8.43 8.35 1xcbD1 GLY 53 HA2 -0.21 -0.01 0.33 -0.51 4.01 3.60 1xcbD1 GLY 53 HA3 -0.10 0.04 0.34 -0.51 4.01 3.77 1xcbD1 SER 54 H 0.18 0.58 -0.36 -0.55 8.46 8.31 1xcbD1 SER 54 HA 0.08 0.16 0.86 -0.75 4.49 4.83 1xcbD1 SER 54 HB2 0.14 0.07 0.11 -0.04 3.95 4.22 1xcbD1 SER 54 HB3 0.11 -0.10 0.09 -0.04 3.93 3.99 1xcbD1 TYR 55 H 0.11 0.32 -0.27 -0.55 8.29 7.90 1xcbD1 TYR 55 HA 0.13 0.08 0.25 -0.75 4.56 4.27 1xcbD1 TYR 55 HB2 0.04 0.05 0.05 -0.04 3.06 3.15 1xcbD1 TYR 55 HB3 0.02 0.02 0.05 -0.04 2.98 3.02 1xcbD1 TYR 55 HD2 0.05 -0.04 -0.23 -0.04 7.15 6.89 1xcbD1 TYR 55 HE2 0.04 0.01 0.00 -0.04 6.85 6.86 1xcbD1 GLY 61 HA2 -0.36 -0.12 0.11 -0.51 4.01 3.13 1xcbD1 GLY 61 HA3 -0.10 0.06 0.42 -0.51 4.01 3.87 1xcbD1 TYR 62 H 0.12 0.58 0.26 -0.55 8.29 8.69 1xcbD1 TYR 62 HA 0.02 0.22 0.96 -0.75 4.56 5.01 1xcbD1 TYR 62 HB2 -0.01 -0.08 -0.17 -0.04 3.06 2.76 1xcbD1 TYR 62 HB3 0.01 -0.00 -0.07 -0.04 2.98 2.88 1xcbD1 TYR 62 HD2 0.01 -0.04 -0.19 -0.04 7.15 6.89 1xcbD1 TYR 62 HE2 0.00 -0.11 -0.00 -0.04 6.85 6.70 1xcbD1 THR 63 H 0.11 0.18 0.11 -0.55 8.28 8.13 1xcbD1 THR 63 HA 0.04 0.24 0.90 -0.75 4.39 4.82 1xcbD1 THR 63 HB 0.01 -0.11 0.27 -0.04 4.32 4.45 1xcbD1 THR 63 HG23 -0.27 0.01 0.05 -0.04 1.22 0.97 1xcbD1 VAL 64 H 0.00 0.34 0.15 -0.55 8.24 8.18 1xcbD1 VAL 64 HA 0.00 -0.03 0.19 -0.75 4.13 3.53 1xcbD1 VAL 64 HB -0.06 0.01 -0.08 -0.04 2.12 1.95 1xcbD1 VAL 64 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 1xcbD1 VAL 64 HG23 0.02 0.03 -0.21 -0.04 0.95 0.75 1xcbD1 PRO 65 HA -0.03 0.10 0.59 -0.51 4.44 4.60 1xcbD1 PRO 65 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 1xcbD1 PRO 65 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 1xcbD1 PRO 65 HG2 -0.13 -0.08 0.08 -0.04 2.03 1.86 1xcbD1 PRO 65 HG3 -0.19 0.07 0.05 -0.04 2.03 1.92 1xcbD1 PRO 65 HD2 -0.22 0.14 -0.22 -0.04 3.68 3.34 1xcbD1 PRO 65 HD3 -0.14 0.12 0.02 -0.04 3.65 3.61 1xcbD1 VAL 66 H -0.04 0.21 0.02 -0.55 8.24 7.88 1xcbD1 VAL 66 HA 0.01 0.04 0.42 -0.75 4.13 3.84 1xcbD1 VAL 66 HB 0.03 0.01 0.23 -0.04 2.12 2.35 1xcbD1 VAL 66 HG13 0.05 0.01 -0.09 -0.04 0.97 0.89 1xcbD1 VAL 66 HG23 0.00 0.01 0.09 -0.04 0.95 1.01 1xcbD1 LEU 67 H 0.02 0.55 -0.39 -0.55 8.37 8.01 1xcbD1 LEU 67 HA 0.04 0.07 0.51 -0.75 4.35 4.22 1xcbD1 LEU 67 HB2 0.05 -0.07 -0.19 -0.04 1.64 1.40 1xcbD1 LEU 67 HB3 -0.03 0.12 -0.18 -0.04 1.64 1.51 1xcbD1 LEU 67 HG -0.04 0.01 -0.07 -0.04 1.64 1.51 1xcbD1 LEU 67 HD13 -0.41 -0.01 -0.15 -0.04 0.93 0.31 1xcbD1 LEU 67 HD23 -0.07 -0.00 0.00 -0.04 0.89 0.77 1xcbD1 LYS 68 H 0.00 0.29 -0.31 -0.55 8.42 7.85 1xcbD1 LYS 68 HA -0.00 0.02 0.43 -0.75 4.32 4.01 1xcbD1 LYS 68 HB2 -0.01 0.14 0.14 -0.04 1.87 2.10 1xcbD1 LYS 68 HB3 -0.00 0.09 0.26 -0.04 1.79 2.10 1xcbD1 LYS 68 HG2 -0.01 -0.03 -0.23 -0.04 1.46 1.15 1xcbD1 LYS 68 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1xcbD1 LYS 68 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 1xcbD1 LYS 68 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 1xcbD1 LYS 68 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1xcbD1 LYS 68 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1xcbD1 ARG 69 H 0.02 0.68 0.03 -0.55 8.46 8.63 1xcbD1 ARG 69 HA 0.03 0.03 0.33 -0.75 4.34 3.97 1xcbD1 ARG 69 HB2 0.04 0.04 0.11 -0.04 1.90 2.05 1xcbD1 ARG 69 HB3 0.07 0.06 0.06 -0.04 1.80 1.95 1xcbD1 ARG 69 HG2 0.14 -0.02 0.05 -0.04 1.67 1.80 1xcbD1 ARG 69 HG3 0.07 -0.01 0.01 -0.04 1.67 1.70 1xcbD1 ARG 69 HD2 0.18 0.01 -0.03 -0.04 3.22 3.34 1xcbD1 ARG 69 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1xcbD1 GLU 70 H 0.06 0.31 -0.38 -0.55 8.60 8.05 1xcbD1 GLU 70 HA 0.14 0.04 0.41 -0.75 4.29 4.13 1xcbD1 GLU 70 HB2 0.05 0.04 0.15 -0.04 2.09 2.28 1xcbD1 GLU 70 HB3 0.05 0.01 0.00 -0.04 1.99 2.01 1xcbD1 GLU 70 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 1xcbD1 GLU 70 HG3 0.04 0.36 0.19 -0.04 2.34 2.90 1xcbD1 LEU 71 H 0.03 0.70 -0.08 -0.55 8.37 8.47 1xcbD1 LEU 71 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 1xcbD1 LEU 71 HB2 -0.00 0.26 0.18 -0.04 1.64 2.05 1xcbD1 LEU 71 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1xcbD1 LEU 71 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 1xcbD1 LEU 71 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1xcbD1 LEU 71 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 1xcbD1 ARG 72 H 0.01 0.57 -0.42 -0.55 8.46 8.08 1xcbD1 ARG 72 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 1xcbD1 ARG 72 HB2 -0.11 0.30 0.12 -0.04 1.90 2.17 1xcbD1 ARG 72 HB3 -0.14 -0.14 -0.07 -0.04 1.80 1.41 1xcbD1 ARG 72 HG2 -0.02 0.46 0.02 -0.04 1.67 2.09 1xcbD1 ARG 72 HG3 -0.04 -0.08 -0.13 -0.04 1.67 1.37 1xcbD1 ARG 72 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1xcbD1 ARG 72 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1xcbD1 HIS 73 H 0.11 0.46 -0.12 -0.55 8.41 8.31 1xcbD1 HIS 73 HA 0.00 -0.03 0.53 -0.75 4.63 4.37 1xcbD1 HIS 73 HB2 -0.00 0.13 0.18 -0.04 3.26 3.53 1xcbD1 HIS 73 HB3 0.00 -0.01 0.01 -0.04 3.20 3.16 1xcbD1 HIS 73 HD2 -0.03 0.00 -0.01 -0.04 6.97 6.89 1xcbD1 HIS 73 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.59 1xcbD1 ILE 74 H 0.07 0.50 -0.04 -0.55 8.25 8.23 1xcbD1 ILE 74 HA 0.04 0.03 0.36 -0.75 4.18 3.85 1xcbD1 ILE 74 HB -0.14 0.09 0.18 -0.04 1.89 1.99 1xcbD1 ILE 74 HG12 0.04 -0.00 0.07 -0.04 1.49 1.56 1xcbD1 ILE 74 HG13 0.03 0.07 0.09 -0.04 1.21 1.36 1xcbD1 ILE 74 HG23 -0.65 -0.02 -0.13 -0.04 0.93 0.09 1xcbD1 ILE 74 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.71 1xcbD1 LEU 75 H -0.03 0.49 -0.18 -0.55 8.37 8.10 1xcbD1 LEU 75 HA 0.00 0.05 0.43 -0.75 4.35 4.08 1xcbD1 LEU 75 HB2 0.01 0.04 0.01 -0.04 1.64 1.65 1xcbD1 LEU 75 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1xcbD1 LEU 75 HG -0.10 0.06 0.00 -0.04 1.64 1.57 1xcbD1 LEU 75 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.66 1xcbD1 LEU 75 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.69 1xcbD1 GLY 76 H 0.06 0.25 -0.93 -0.55 8.43 7.27 1xcbD1 GLY 76 HA2 0.07 -0.01 0.37 -0.51 4.01 3.92 1xcbD1 GLY 76 HA3 0.28 0.02 0.34 -0.51 4.01 4.13 1xcbD1 LEU 77 H 0.01 0.58 0.01 -0.55 8.37 8.42 1xcbD1 LEU 77 HA 0.07 0.15 0.68 -0.75 4.35 4.50 1xcbD1 LEU 77 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.63 1xcbD1 LEU 77 HB3 0.03 -0.07 0.08 -0.04 1.64 1.64 1xcbD1 LEU 77 HG 0.09 0.08 -0.18 -0.04 1.64 1.58 1xcbD1 LEU 77 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.88 1xcbD1 LEU 77 HD23 0.23 0.00 -0.04 -0.04 0.89 1.03 1xcbD1 ASN 78 H -0.15 0.16 -0.27 -0.55 8.53 7.73 1xcbD1 ASN 78 HA -0.14 0.19 0.64 -0.75 4.76 4.70 1xcbD1 ASN 78 HB2 -0.45 -0.00 -0.04 -0.04 2.88 2.34 1xcbD1 ASN 78 HB3 -0.25 0.03 0.15 -0.04 2.79 2.68 1xcbD1 ASN 78 HD21 -0.22 -0.02 -0.01 -0.04 7.03 6.74 1xcbD1 ASN 78 HD22 -0.98 0.03 -0.05 -0.04 7.74 6.70 1xcbD1 ARG 79 H -0.28 0.13 -0.44 -0.55 8.46 7.32 1xcbD1 ARG 79 HA -0.23 0.26 1.07 -0.75 4.34 4.69 1xcbD1 ARG 79 HB2 -0.41 0.02 0.05 -0.04 1.90 1.51 1xcbD1 ARG 79 HB3 -0.34 -0.06 -0.18 -0.04 1.80 1.18 1xcbD1 ARG 79 HG2 -1.01 0.09 -0.08 -0.04 1.67 0.63 1xcbD1 ARG 79 HG3 -1.32 0.03 -0.39 -0.04 1.67 -0.06 1xcbD1 ARG 79 HD2 -2.07 0.01 -0.05 -0.04 3.22 1.07 1xcbD1 ARG 79 HD3 -0.84 -0.02 -0.07 -0.04 3.22 2.25 1xcbD1 LYS 80 H -0.30 0.05 0.03 -0.55 8.42 7.64 1xcbD1 LYS 80 HA -0.15 -0.07 0.24 -0.75 4.32 3.58 1xcbD1 LYS 80 HB2 -0.10 0.02 -0.12 -0.04 1.87 1.63 1xcbD1 LYS 80 HB3 -0.15 0.28 0.06 -0.04 1.79 1.94 1xcbD1 LYS 80 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.32 1xcbD1 LYS 80 HG3 -0.05 0.07 -0.23 -0.04 1.46 1.20 1xcbD1 LYS 80 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.48 1xcbD1 LYS 80 HD3 -0.01 -0.06 -0.32 -0.04 1.68 1.25 1xcbD1 LYS 80 HE2 -0.04 0.07 -0.02 -0.04 2.99 2.96 1xcbD1 LYS 80 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1xcbD1 TRP 81 H -0.04 0.44 0.07 -0.55 7.97 7.90 1xcbD1 TRP 81 HA -0.06 0.12 0.41 -0.75 4.62 4.34 1xcbD1 TRP 81 HB2 -0.06 -0.05 0.05 -0.04 3.23 3.13 1xcbD1 TRP 81 HB3 0.02 -0.07 0.07 -0.04 3.23 3.21 1xcbD1 TRP 81 HD1 -0.88 0.35 0.23 -0.04 7.22 6.88 1xcbD1 TRP 81 HE1 -0.20 0.40 0.16 -0.04 10.20 10.53 1xcbD1 TRP 81 HE3 0.01 -0.05 -0.01 -0.04 7.59 7.50 1xcbD1 TRP 81 HZ2 -0.02 0.06 0.03 -0.04 7.44 7.47 1xcbD1 TRP 81 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.07 1xcbD1 TRP 81 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.12 1xcbD1 GLY 82 H 0.23 0.08 0.23 -0.55 8.43 8.42 1xcbD1 GLY 82 HA2 0.10 0.27 0.99 -0.51 4.01 4.86 1xcbD1 GLY 82 HA3 0.09 0.43 0.58 -0.51 4.01 4.59 1xcbD1 LEU 83 H 0.06 0.80 0.20 -0.55 8.37 8.88 1xcbD1 LEU 83 HA 0.10 0.41 1.11 -0.75 4.35 5.21 1xcbD1 LEU 83 HB2 -0.02 -0.05 -0.24 -0.04 1.64 1.29 1xcbD1 LEU 83 HB3 0.10 -0.09 0.01 -0.04 1.64 1.62 1xcbD1 LEU 83 HG 0.32 -0.03 -0.48 -0.04 1.64 1.42 1xcbD1 LEU 83 HD13 0.43 -0.00 -0.18 -0.04 0.93 1.13 1xcbD1 LEU 83 HD23 0.38 -0.01 -0.42 -0.04 0.89 0.80 1xcbD1 CYS 84 H 0.01 0.31 0.30 -0.55 8.50 8.57 1xcbD1 CYS 84 HA -0.26 0.20 0.67 -0.75 4.58 4.44 1xcbD1 CYS 84 HB2 0.29 -0.03 -0.08 -0.04 2.97 3.11 1xcbD1 CYS 84 HB3 0.09 0.16 -0.33 -0.04 2.97 2.85 1xcbD1 ILE 85 H -0.21 0.45 0.35 -0.55 8.25 8.29 1xcbD1 ILE 85 HA 0.01 0.20 1.10 -0.75 4.18 4.73 1xcbD1 ILE 85 HB 0.05 -0.04 0.17 -0.04 1.89 2.02 1xcbD1 ILE 85 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 1xcbD1 ILE 85 HG13 -0.13 -0.11 -0.24 -0.04 1.21 0.69 1xcbD1 ILE 85 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1xcbD1 ILE 85 HD13 0.08 0.06 -0.06 -0.04 0.88 0.91 1xcbD1 VAL 86 H 0.03 0.55 0.18 -0.55 8.24 8.46 1xcbD1 VAL 86 HA 0.14 0.17 0.95 -0.75 4.13 4.64 1xcbD1 VAL 86 HB 0.02 -0.03 0.10 -0.04 2.12 2.18 1xcbD1 VAL 86 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1xcbD1 VAL 86 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 1xcbD1 GLY 87 H 0.06 0.65 0.18 -0.55 8.43 8.77 1xcbD1 GLY 87 HA2 0.01 -0.04 0.22 -0.51 4.01 3.69 1xcbD1 GLY 87 HA3 0.00 0.10 0.45 -0.51 4.01 4.05 1xcbD1 GLY 89 HA2 -0.01 0.02 0.25 -0.51 4.01 3.77 1xcbD1 GLY 89 HA3 -0.01 -0.06 0.25 -0.51 4.01 3.68 1xcbD1 ARG 90 H -0.01 0.10 0.15 -0.55 8.46 8.15 1xcbD1 ARG 90 HA -0.01 0.13 0.48 -0.75 4.34 4.18 1xcbD1 ARG 90 HB2 -0.01 -0.05 0.18 -0.04 1.90 1.98 1xcbD1 ARG 90 HB3 -0.02 0.06 0.06 -0.04 1.80 1.86 1xcbD1 ARG 90 HG2 -0.01 0.06 0.05 -0.04 1.67 1.73 1xcbD1 ARG 90 HG3 -0.01 -0.06 0.10 -0.04 1.67 1.66 1xcbD1 ARG 90 HD2 -0.01 0.03 0.04 -0.04 3.22 3.23 1xcbD1 ARG 90 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 1xcbD1 LEU 91 H -0.02 0.08 0.02 -0.55 8.37 7.90 1xcbD1 LEU 91 HA -0.04 0.08 0.41 -0.75 4.35 4.05 1xcbD1 LEU 91 HB2 -0.03 -0.04 0.13 -0.04 1.64 1.66 1xcbD1 LEU 91 HB3 -0.11 0.09 0.06 -0.04 1.64 1.65 1xcbD1 LEU 91 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 1xcbD1 LEU 91 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 1xcbD1 LEU 91 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 1xcbD1 GLY 92 H -0.05 0.20 0.00 -0.55 8.43 8.03 1xcbD1 GLY 92 HA2 -0.06 -0.02 0.31 -0.51 4.01 3.73 1xcbD1 GLY 92 HA3 -0.02 0.34 0.20 -0.51 4.01 4.01 1xcbD1 SER 93 H -0.01 0.43 -0.41 -0.55 8.46 7.93 1xcbD1 SER 93 HA -0.01 0.02 0.38 -0.75 4.49 4.13 1xcbD1 SER 93 HB2 -0.01 0.07 0.17 -0.04 3.95 4.13 1xcbD1 SER 93 HB3 -0.02 -0.05 -0.01 -0.04 3.93 3.81 1xcbD1 ALA 94 H -0.00 0.51 -0.01 -0.55 8.40 8.35 1xcbD1 ALA 94 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1xcbD1 ALA 94 HB3 -0.01 0.00 0.12 -0.04 1.41 1.49 1xcbD1 LEU 95 H 0.03 0.65 -0.16 -0.55 8.37 8.35 1xcbD1 LEU 95 HA 0.21 -0.02 0.43 -0.75 4.35 4.21 1xcbD1 LEU 95 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 1xcbD1 LEU 95 HB3 0.19 -0.00 -0.12 -0.04 1.64 1.67 1xcbD1 LEU 95 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 1xcbD1 LEU 95 HD13 -0.44 -0.03 -0.16 -0.04 0.93 0.27 1xcbD1 LEU 95 HD23 0.22 -0.01 -0.04 -0.04 0.89 1.03 1xcbD1 ALA 96 H 0.10 0.47 -0.23 -0.55 8.40 8.19 1xcbD1 ALA 96 HA 0.14 -0.03 0.32 -0.75 4.34 4.01 1xcbD1 ALA 96 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1xcbD1 ASP 97 H 0.10 0.22 -0.50 -0.55 8.40 7.68 1xcbD1 ASP 97 HA 0.06 0.06 0.57 -0.75 4.63 4.57 1xcbD1 ASP 97 HB2 0.08 0.11 0.15 -0.04 2.71 3.00 1xcbD1 ASP 97 HB3 0.07 -0.07 -0.03 -0.04 2.70 2.63 1xcbD1 TYR 98 H 0.26 0.41 0.08 -0.55 8.29 8.48 1xcbD1 TYR 98 HA 0.07 -0.03 0.39 -0.75 4.56 4.24 1xcbD1 TYR 98 HB2 0.08 0.00 0.15 -0.04 3.06 3.26 1xcbD1 TYR 98 HB3 0.20 0.16 0.19 -0.04 2.98 3.49 1xcbD1 TYR 98 HD2 -0.01 0.07 0.03 -0.04 7.15 7.20 1xcbD1 TYR 98 HE2 -0.06 0.02 -0.03 -0.04 6.85 6.74 1xcbD1 PRO 99 HA 0.02 0.20 0.54 -0.51 4.44 4.69 1xcbD1 PRO 99 HB2 -0.03 -0.00 0.09 -0.04 2.28 2.29 1xcbD1 PRO 99 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 1xcbD1 PRO 99 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.94 1xcbD1 PRO 99 HG3 0.05 -0.00 0.06 -0.04 2.03 2.10 1xcbD1 PRO 99 HD2 0.33 -0.03 0.21 -0.04 3.68 4.15 1xcbD1 PRO 99 HD3 0.12 0.19 0.13 -0.04 3.65 4.05 1xcbD1 GLY 100 H -1.56 0.00 -0.59 -0.55 8.43 5.73 1xcbD1 GLY 100 HA2 -0.46 -0.00 0.24 -0.51 4.01 3.28 1xcbD1 GLY 100 HA3 -1.17 -0.05 0.20 -0.51 4.01 2.48 1xcbD1 PHE 101 H 0.07 0.23 -0.40 -0.55 8.34 7.69 1xcbD1 PHE 101 HA -0.00 -0.11 0.50 -0.75 4.62 4.26 1xcbD1 PHE 101 HB2 0.01 0.05 0.16 -0.04 3.15 3.33 1xcbD1 PHE 101 HB3 0.08 0.27 0.12 -0.04 3.06 3.49 1xcbD1 PHE 101 HD2 0.03 0.16 -0.02 -0.04 7.28 7.40 1xcbD1 PHE 101 HE2 0.07 0.09 -0.08 -0.04 7.38 7.42 1xcbD1 PHE 101 HZ 0.07 -0.10 -0.12 -0.04 7.32 7.13 1xcbD1 GLY 102 H 0.19 -0.00 0.21 -0.55 8.43 8.28 1xcbD1 GLY 102 HA2 0.08 0.21 0.47 -0.51 4.01 4.25 1xcbD1 GLY 102 HA3 0.12 -0.07 0.42 -0.51 4.01 3.97 1xcbD1 GLU 103 H 0.07 0.16 0.11 -0.55 8.60 8.39 1xcbD1 GLU 103 HA 0.05 0.25 0.68 -0.75 4.29 4.52 1xcbD1 GLU 103 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1xcbD1 GLU 103 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 1xcbD1 GLU 103 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1xcbD1 GLU 103 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1xcbD1 SER 104 H 0.13 -0.02 -0.48 -0.55 8.46 7.55 1xcbD1 SER 104 HA -0.13 0.17 0.92 -0.75 4.49 4.70 1xcbD1 SER 104 HB2 0.07 -0.06 0.03 -0.04 3.95 3.95 1xcbD1 SER 104 HB3 -0.25 0.01 0.23 -0.04 3.93 3.87 1xcbD1 PHE 105 H 0.23 0.22 -0.30 -0.55 8.34 7.93 1xcbD1 PHE 105 HA 0.25 0.17 0.60 -0.75 4.62 4.89 1xcbD1 PHE 105 HB2 0.26 -0.07 0.07 -0.04 3.15 3.37 1xcbD1 PHE 105 HB3 0.27 -0.01 -0.10 -0.04 3.06 3.18 1xcbD1 PHE 105 HD2 0.08 -0.09 -0.13 -0.04 7.28 7.09 1xcbD1 PHE 105 HE2 -0.18 -0.01 -0.06 -0.04 7.38 7.08 1xcbD1 PHE 105 HZ -0.06 0.04 -0.06 -0.04 7.32 7.20 1xcbD1 GLU 106 H 0.16 0.83 0.10 -0.55 8.60 9.14 1xcbD1 GLU 106 HA 0.08 0.18 0.92 -0.75 4.29 4.72 1xcbD1 GLU 106 HB2 0.05 -0.03 -0.07 -0.04 2.09 1.99 1xcbD1 GLU 106 HB3 0.04 0.09 0.10 -0.04 1.99 2.18 1xcbD1 GLU 106 HG2 0.01 0.08 -0.34 -0.04 2.34 2.04 1xcbD1 GLU 106 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 1xcbD1 LEU 107 H -0.10 0.22 0.13 -0.55 8.37 8.06 1xcbD1 LEU 107 HA -0.19 -0.05 0.33 -0.75 4.35 3.68 1xcbD1 LEU 107 HB2 -0.14 0.07 0.12 -0.04 1.64 1.64 1xcbD1 LEU 107 HB3 -0.38 -0.08 -0.06 -0.04 1.64 1.08 1xcbD1 LEU 107 HG -0.87 0.06 -0.01 -0.04 1.64 0.78 1xcbD1 LEU 107 HD13 -0.28 0.02 -0.01 -0.04 0.93 0.62 1xcbD1 LEU 107 HD23 -0.49 -0.04 -0.16 -0.04 0.89 0.16 1xcbD1 ARG 108 H -0.16 0.62 0.36 -0.55 8.46 8.72 1xcbD1 ARG 108 HA -0.03 0.14 0.83 -0.75 4.34 4.52 1xcbD1 ARG 108 HB2 0.01 0.04 0.03 -0.04 1.90 1.94 1xcbD1 ARG 108 HB3 0.01 -0.04 0.16 -0.04 1.80 1.88 1xcbD1 ARG 108 HG2 -0.01 0.02 -0.85 -0.04 1.67 0.79 1xcbD1 ARG 108 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 1xcbD1 ARG 108 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 1xcbD1 ARG 108 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1xcbD1 GLY 109 H -0.50 0.11 0.14 -0.55 8.43 7.63 1xcbD1 GLY 109 HA2 -0.24 0.06 0.44 -0.51 4.01 3.76 1xcbD1 GLY 109 HA3 -0.05 0.12 0.33 -0.51 4.01 3.91 1xcbD1 PHE 110 H -0.48 0.33 0.15 -0.55 8.34 7.79 1xcbD1 PHE 110 HA -0.12 0.14 0.95 -0.75 4.62 4.83 1xcbD1 PHE 110 HB2 -0.21 0.02 0.02 -0.04 3.15 2.94 1xcbD1 PHE 110 HB3 -0.12 0.03 -0.01 -0.04 3.06 2.91 1xcbD1 PHE 110 HD2 -0.13 0.04 -0.09 -0.04 7.28 7.06 1xcbD1 PHE 110 HE2 -0.10 0.05 -0.11 -0.04 7.38 7.18 1xcbD1 PHE 110 HZ -0.11 0.14 -0.14 -0.04 7.32 7.17 1xcbD1 PHE 111 H 0.17 0.75 0.36 -0.55 8.34 9.07 1xcbD1 PHE 111 HA 0.03 0.33 1.15 -0.75 4.62 5.38 1xcbD1 PHE 111 HB2 -0.02 -0.06 -0.02 -0.04 3.15 3.01 1xcbD1 PHE 111 HB3 -0.02 -0.06 -0.21 -0.04 3.06 2.74 1xcbD1 PHE 111 HD2 -0.01 0.07 -0.37 -0.04 7.28 6.93 1xcbD1 PHE 111 HE2 -0.03 0.05 -0.23 -0.04 7.38 7.13 1xcbD1 PHE 111 HZ -0.01 0.17 -0.15 -0.04 7.32 7.29 1xcbD1 ASP 112 H 0.05 0.89 0.42 -0.55 8.40 9.21 1xcbD1 ASP 112 HA -0.00 0.04 0.63 -0.75 4.63 4.54 1xcbD1 ASP 112 HB2 0.01 0.09 -0.28 -0.04 2.71 2.49 1xcbD1 ASP 112 HB3 -0.02 0.07 -0.08 -0.04 2.70 2.63 1xcbD1 VAL 113 H -0.07 0.11 0.20 -0.55 8.24 7.93 1xcbD1 VAL 113 HA -0.61 0.18 0.98 -0.75 4.13 3.92 1xcbD1 VAL 113 HB -0.14 -0.02 0.03 -0.04 2.12 1.95 1xcbD1 VAL 113 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.89 1xcbD1 VAL 113 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 1xcbD1 ASP 114 H -0.03 -0.01 0.06 -0.55 8.40 7.87 1xcbD1 ASP 114 HA 0.02 0.21 0.61 -0.75 4.63 4.72 1xcbD1 ASP 114 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1xcbD1 ASP 114 HB3 -0.00 -0.02 0.18 -0.04 2.70 2.82 1xcbD1 PRO 115 HA 0.08 0.09 0.34 -0.51 4.44 4.44 1xcbD1 PRO 115 HB2 0.03 -0.00 0.07 -0.04 2.28 2.33 1xcbD1 PRO 115 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 1xcbD1 PRO 115 HG2 0.05 0.04 0.12 -0.04 2.03 2.19 1xcbD1 PRO 115 HG3 0.09 0.08 0.13 -0.04 2.03 2.29 1xcbD1 PRO 115 HD2 0.04 0.04 0.25 -0.04 3.68 3.96 1xcbD1 PRO 115 HD3 0.07 0.37 0.46 -0.04 3.65 4.50 1xcbD1 GLU 116 H 0.02 0.03 -0.24 -0.55 8.60 7.87 1xcbD1 GLU 116 HA 0.01 0.10 0.32 -0.75 4.29 3.96 1xcbD1 GLU 116 HB2 0.00 -0.08 -0.03 -0.04 2.09 1.94 1xcbD1 GLU 116 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 1xcbD1 GLU 116 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1xcbD1 GLU 116 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1xcbD1 LYS 117 H 0.01 0.19 -0.37 -0.55 8.42 7.69 1xcbD1 LYS 117 HA -0.01 0.14 0.61 -0.75 4.32 4.30 1xcbD1 LYS 117 HB2 -0.00 -0.00 0.05 -0.04 1.87 1.87 1xcbD1 LYS 117 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1xcbD1 LYS 117 HG2 -0.01 0.07 -0.05 -0.04 1.46 1.42 1xcbD1 LYS 117 HG3 -0.00 -0.11 -0.07 -0.04 1.46 1.24 1xcbD1 LYS 117 HD2 -0.01 -0.14 0.06 -0.04 1.69 1.57 1xcbD1 LYS 117 HD3 -0.01 0.07 0.02 -0.04 1.68 1.72 1xcbD1 LYS 117 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 1xcbD1 LYS 117 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1xcbD1 VAL 118 H 0.02 0.29 -0.11 -0.55 8.24 7.89 1xcbD1 VAL 118 HA 0.01 -0.04 0.18 -0.75 4.13 3.52 1xcbD1 VAL 118 HB 0.06 0.07 0.04 -0.04 2.12 2.26 1xcbD1 VAL 118 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 1xcbD1 VAL 118 HG23 0.09 0.03 -0.34 -0.04 0.95 0.69 1xcbD1 GLY 119 H -0.02 0.35 0.28 -0.55 8.43 8.50 1xcbD1 GLY 119 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1xcbD1 GLY 119 HA3 -0.01 0.19 0.86 -0.51 4.01 4.55 1xcbD1 ARG 120 H -0.03 0.58 0.03 -0.55 8.46 8.49 1xcbD1 ARG 120 HA -0.04 0.09 0.44 -0.75 4.34 4.08 1xcbD1 ARG 120 HB2 -0.04 0.05 0.15 -0.04 1.90 2.02 1xcbD1 ARG 120 HB3 -0.07 -0.11 0.17 -0.04 1.80 1.76 1xcbD1 ARG 120 HG2 -0.09 0.22 -0.37 -0.04 1.67 1.39 1xcbD1 ARG 120 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.58 1xcbD1 ARG 120 HD2 -0.10 -0.08 -0.10 -0.04 3.22 2.90 1xcbD1 ARG 120 HD3 -0.07 -0.00 -0.05 -0.04 3.22 3.06 1xcbD1 PRO 121 HA -0.09 0.29 0.74 -0.51 4.44 4.86 1xcbD1 PRO 121 HB2 -0.06 0.04 0.02 -0.04 2.28 2.23 1xcbD1 PRO 121 HB3 -0.05 0.02 0.15 -0.04 2.02 2.10 1xcbD1 PRO 121 HG2 -0.06 -0.02 0.15 -0.04 2.03 2.05 1xcbD1 PRO 121 HG3 -0.04 -0.00 0.10 -0.04 2.03 2.05 1xcbD1 PRO 121 HD2 -0.05 -0.00 0.27 -0.04 3.68 3.86 1xcbD1 PRO 121 HD3 -0.04 0.21 0.27 -0.04 3.65 4.05 1xcbD1 VAL 122 H -0.18 0.68 0.13 -0.55 8.24 8.32 1xcbD1 VAL 122 HA -0.22 0.21 0.79 -0.75 4.13 4.15 1xcbD1 VAL 122 HB -0.78 -0.18 -0.19 -0.04 2.12 0.93 1xcbD1 VAL 122 HG13 -0.81 0.02 -0.01 -0.04 0.97 0.12 1xcbD1 VAL 122 HG23 -0.42 0.06 -0.30 -0.04 0.95 0.25 1xcbD1 ARG 123 H -0.22 0.16 0.04 -0.55 8.46 7.89 1xcbD1 ARG 123 HA -0.06 0.06 0.27 -0.75 4.34 3.85 1xcbD1 ARG 123 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 1xcbD1 ARG 123 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.78 1xcbD1 ARG 123 HG2 -0.05 0.02 -0.07 -0.04 1.67 1.53 1xcbD1 ARG 123 HG3 -0.04 -0.18 -0.13 -0.04 1.67 1.28 1xcbD1 ARG 123 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 1xcbD1 ARG 123 HD3 0.06 0.27 0.06 -0.04 3.22 3.56 1xcbD1 GLY 124 H -0.19 -0.22 -0.98 -0.55 8.43 6.49 1xcbD1 GLY 124 HA2 0.04 0.24 0.91 -0.51 4.01 4.70 1xcbD1 GLY 124 HA3 0.18 -0.05 0.18 -0.51 4.01 3.81 1xcbD1 GLY 125 H -0.03 -0.07 -0.11 -0.55 8.43 7.67 1xcbD1 GLY 125 HA2 -0.02 0.25 0.84 -0.51 4.01 4.58 1xcbD1 GLY 125 HA3 0.01 -0.01 0.33 -0.51 4.01 3.84 1xcbD1 VAL 126 H -0.02 0.27 0.18 -0.55 8.24 8.12 1xcbD1 VAL 126 HA -0.12 0.34 0.74 -0.75 4.13 4.32 1xcbD1 VAL 126 HB -0.05 -0.02 -0.23 -0.04 2.12 1.78 1xcbD1 VAL 126 HG13 -0.04 -0.02 -0.31 -0.04 0.97 0.56 1xcbD1 VAL 126 HG23 -0.02 -0.02 -0.22 -0.04 0.95 0.65 1xcbD1 ILE 127 H -0.08 0.41 0.10 -0.55 8.25 8.13 1xcbD1 ILE 127 HA -0.05 0.13 0.54 -0.75 4.18 4.05 1xcbD1 ILE 127 HB -0.04 -0.01 0.10 -0.04 1.89 1.90 1xcbD1 ILE 127 HG12 -0.07 -0.04 -0.11 -0.04 1.49 1.23 1xcbD1 ILE 127 HG13 -0.11 0.18 0.02 -0.04 1.21 1.26 1xcbD1 ILE 127 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.56 1xcbD1 ILE 127 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 1xcbD1 GLU 128 H -0.18 0.80 0.51 -0.55 8.60 9.19 1xcbD1 GLU 128 HA 0.02 0.17 0.93 -0.75 4.29 4.65 1xcbD1 GLU 128 HB2 -0.40 0.06 0.11 -0.04 2.09 1.82 1xcbD1 GLU 128 HB3 0.16 0.06 0.06 -0.04 1.99 2.23 1xcbD1 GLU 128 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 1xcbD1 GLU 128 HG3 -0.06 0.07 -0.12 -0.04 2.34 2.18 1xcbD1 HIS 129 H 0.20 0.16 0.18 -0.55 8.41 8.40 1xcbD1 HIS 129 HA 0.09 0.50 0.84 -0.75 4.63 5.30 1xcbD1 HIS 129 HB2 0.05 0.07 0.12 -0.04 3.26 3.46 1xcbD1 HIS 129 HB3 0.07 -0.06 0.10 -0.04 3.20 3.27 1xcbD1 HIS 129 HD2 0.03 0.04 -0.02 -0.04 6.97 6.98 1xcbD1 HIS 129 HE1 0.03 0.02 0.05 -0.04 7.75 7.81 1xcbD1 VAL 130 H -0.28 0.25 0.09 -0.55 8.24 7.76 1xcbD1 VAL 130 HA 0.11 0.11 0.26 -0.75 4.13 3.85 1xcbD1 VAL 130 HB -0.03 0.06 -0.05 -0.04 2.12 2.07 1xcbD1 VAL 130 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.74 1xcbD1 VAL 130 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.81 1xcbD1 ASP 131 H 0.53 0.03 -0.32 -0.55 8.40 8.09 1xcbD1 ASP 131 HA 0.09 0.07 0.30 -0.75 4.63 4.34 1xcbD1 ASP 131 HB2 0.11 -0.01 0.07 -0.04 2.71 2.85 1xcbD1 ASP 131 HB3 0.14 -0.04 0.02 -0.04 2.70 2.78 1xcbD1 LEU 132 H 0.15 0.24 -0.31 -0.55 8.37 7.91 1xcbD1 LEU 132 HA 0.05 0.12 0.52 -0.75 4.35 4.28 1xcbD1 LEU 132 HB2 0.14 0.02 0.06 -0.04 1.64 1.82 1xcbD1 LEU 132 HB3 0.08 0.02 0.10 -0.04 1.64 1.79 1xcbD1 LEU 132 HG 0.22 0.33 0.04 -0.04 1.64 2.19 1xcbD1 LEU 132 HD13 0.14 -0.03 0.05 -0.04 0.93 1.05 1xcbD1 LEU 132 HD23 0.10 -0.08 -0.03 -0.04 0.89 0.84 1xcbD1 LEU 133 H -0.03 0.53 -0.42 -0.55 8.37 7.89 1xcbD1 LEU 133 HA -0.22 -0.02 0.31 -0.75 4.35 3.67 1xcbD1 LEU 133 HB2 -0.12 0.07 0.05 -0.04 1.64 1.59 1xcbD1 LEU 133 HB3 -0.18 0.02 -0.13 -0.04 1.64 1.31 1xcbD1 LEU 133 HG -0.44 0.07 0.05 -0.04 1.64 1.28 1xcbD1 LEU 133 HD13 -0.20 -0.04 -0.16 -0.04 0.93 0.49 1xcbD1 LEU 133 HD23 -0.95 -0.02 -0.15 -0.04 0.89 -0.27 1xcbD1 PRO 134 HA -0.02 0.14 0.45 -0.51 4.44 4.50 1xcbD1 PRO 134 HB2 -0.00 -0.02 -0.00 -0.04 2.28 2.21 1xcbD1 PRO 134 HB3 -0.01 0.05 0.06 -0.04 2.02 2.09 1xcbD1 PRO 134 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 1xcbD1 PRO 134 HG3 -0.02 0.05 -0.05 -0.04 2.03 1.97 1xcbD1 PRO 134 HD2 -0.01 0.31 0.04 -0.04 3.68 3.98 1xcbD1 PRO 134 HD3 -0.04 0.04 0.05 -0.04 3.65 3.65 1xcbD1 GLN 135 H 0.01 0.21 -0.54 -0.55 8.47 7.60 1xcbD1 GLN 135 HA 0.01 0.21 0.93 -0.75 4.36 4.76 1xcbD1 GLN 135 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 1xcbD1 GLN 135 HB3 0.03 -0.01 -0.00 -0.04 2.02 2.00 1xcbD1 GLN 135 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 1xcbD1 GLN 135 HG3 0.01 0.05 -0.07 -0.04 2.39 2.34 1xcbD1 GLN 135 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.85 1xcbD1 GLN 135 HE22 0.01 0.05 -0.13 -0.04 7.69 7.57 1xcbD1 ARG 136 H 0.03 0.46 0.17 -0.55 8.46 8.57 1xcbD1 ARG 136 HA 0.06 0.08 0.46 -0.75 4.34 4.19 1xcbD1 ARG 136 HB2 0.10 -0.04 -0.03 -0.04 1.90 1.89 1xcbD1 ARG 136 HB3 0.23 -0.01 0.04 -0.04 1.80 2.02 1xcbD1 ARG 136 HG2 0.12 0.12 0.05 -0.04 1.67 1.92 1xcbD1 ARG 136 HG3 0.30 -0.12 -0.06 -0.04 1.67 1.75 1xcbD1 ARG 136 HD2 0.08 0.09 -0.04 -0.04 3.22 3.31 1xcbD1 ARG 136 HD3 0.09 -0.07 -0.02 -0.04 3.22 3.18 1xcbD1 VAL 137 H -0.01 0.42 -0.29 -0.55 8.24 7.80 1xcbD1 VAL 137 HA 0.01 -0.01 0.62 -0.75 4.13 3.99 1xcbD1 VAL 137 HB -0.03 0.26 0.07 -0.04 2.12 2.38 1xcbD1 VAL 137 HG13 -0.00 -0.04 -0.33 -0.04 0.97 0.55 1xcbD1 VAL 137 HG23 -0.12 -0.06 -0.14 -0.04 0.95 0.58 1xcbD1 PRO 138 HA 0.02 -0.03 0.44 -0.51 4.44 4.36 1xcbD1 PRO 138 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 1xcbD1 PRO 138 HB3 0.01 0.02 0.17 -0.04 2.02 2.18 1xcbD1 PRO 138 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1xcbD1 PRO 138 HG3 0.00 0.11 0.19 -0.04 2.03 2.29 1xcbD1 PRO 138 HD2 -0.00 -0.16 -0.13 -0.04 3.68 3.35 1xcbD1 PRO 138 HD3 -0.01 0.41 0.23 -0.04 3.65 4.24 1xcbD1 GLY 139 H 0.02 0.12 0.14 -0.55 8.43 8.17 1xcbD1 GLY 139 HA2 0.01 -0.06 0.39 -0.51 4.01 3.83 1xcbD1 GLY 139 HA3 0.01 0.11 0.61 -0.51 4.01 4.23 1xcbD1 ARG 140 H 0.03 0.61 -0.39 -0.55 8.46 8.16 1xcbD1 ARG 140 HA 0.02 0.14 1.02 -0.75 4.34 4.77 1xcbD1 ARG 140 HB2 0.04 0.27 0.13 -0.04 1.90 2.30 1xcbD1 ARG 140 HB3 0.03 -0.09 0.06 -0.04 1.80 1.76 1xcbD1 ARG 140 HG2 0.02 -0.07 -0.12 -0.04 1.67 1.45 1xcbD1 ARG 140 HG3 0.02 0.09 -0.15 -0.04 1.67 1.59 1xcbD1 ARG 140 HD2 0.03 -0.10 -0.01 -0.04 3.22 3.09 1xcbD1 ARG 140 HD3 0.04 0.16 0.03 -0.04 3.22 3.41 1xcbD1 ILE 141 H 0.04 0.62 0.23 -0.55 8.25 8.59 1xcbD1 ILE 141 HA 0.08 0.11 0.94 -0.75 4.18 4.55 1xcbD1 ILE 141 HB 0.03 -0.04 -0.04 -0.04 1.89 1.80 1xcbD1 ILE 141 HG12 0.06 0.05 -0.31 -0.04 1.49 1.25 1xcbD1 ILE 141 HG13 0.06 0.04 -0.28 -0.04 1.21 0.99 1xcbD1 ILE 141 HG23 0.05 -0.05 -0.45 -0.04 0.93 0.44 1xcbD1 ILE 141 HD13 0.16 -0.03 -0.29 -0.04 0.88 0.68 1xcbD1 GLU 142 H 0.15 0.49 0.35 -0.55 8.60 9.04 1xcbD1 GLU 142 HA 0.10 0.26 1.05 -0.75 4.29 4.94 1xcbD1 GLU 142 HB2 0.40 -0.06 0.15 -0.04 2.09 2.55 1xcbD1 GLU 142 HB3 0.30 -0.05 0.05 -0.04 1.99 2.24 1xcbD1 GLU 142 HG2 0.28 -0.00 -0.03 -0.04 2.34 2.55 1xcbD1 GLU 142 HG3 0.14 0.10 -0.10 -0.04 2.34 2.44 1xcbD1 ILE 143 H 0.14 0.52 0.38 -0.55 8.25 8.74 1xcbD1 ILE 143 HA 0.02 0.41 1.14 -0.75 4.18 5.00 1xcbD1 ILE 143 HB 0.14 -0.00 0.03 -0.04 1.89 2.02 1xcbD1 ILE 143 HG12 -0.13 0.05 -0.11 -0.04 1.49 1.26 1xcbD1 ILE 143 HG13 -0.02 -0.05 -0.16 -0.04 1.21 0.94 1xcbD1 ILE 143 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.67 1xcbD1 ILE 143 HD13 -0.27 0.00 -0.09 -0.04 0.88 0.48 1xcbD1 ALA 144 H 0.03 0.51 0.41 -0.55 8.40 8.81 1xcbD1 ALA 144 HA 0.04 0.27 1.03 -0.75 4.34 4.93 1xcbD1 ALA 144 HB3 0.01 -0.00 -0.13 -0.04 1.41 1.25 1xcbD1 LEU 145 H 0.06 0.59 0.34 -0.55 8.37 8.81 1xcbD1 LEU 145 HA 0.19 0.21 0.85 -0.75 4.35 4.85 1xcbD1 LEU 145 HB2 0.03 -0.06 0.24 -0.04 1.64 1.80 1xcbD1 LEU 145 HB3 -0.03 0.02 -0.00 -0.04 1.64 1.59 1xcbD1 LEU 145 HG 0.28 0.02 -0.04 -0.04 1.64 1.86 1xcbD1 LEU 145 HD13 0.17 -0.02 -0.15 -0.04 0.93 0.89 1xcbD1 LEU 145 HD23 0.30 0.01 -0.09 -0.04 0.89 1.07 1xcbD1 LEU 146 H 0.16 0.53 0.19 -0.55 8.37 8.71 1xcbD1 LEU 146 HA 0.03 0.12 0.76 -0.75 4.35 4.52 1xcbD1 LEU 146 HB2 0.06 0.08 0.01 -0.04 1.64 1.74 1xcbD1 LEU 146 HB3 0.10 -0.10 0.24 -0.04 1.64 1.84 1xcbD1 LEU 146 HG 0.05 -0.14 -0.09 -0.04 1.64 1.42 1xcbD1 LEU 146 HD13 0.02 0.05 -0.04 -0.04 0.93 0.91 1xcbD1 LEU 146 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 1xcbD1 THR 147 H -0.02 0.63 0.26 -0.55 8.28 8.60 1xcbD1 THR 147 HA -0.02 0.12 0.90 -0.75 4.39 4.64 1xcbD1 THR 147 HB -0.13 -0.15 0.18 -0.04 4.32 4.18 1xcbD1 THR 147 HG23 -0.60 -0.00 -0.28 -0.04 1.22 0.30 1xcbD1 VAL 148 H 0.02 0.08 -0.03 -0.55 8.24 7.76 1xcbD1 VAL 148 HA 0.01 0.15 0.77 -0.75 4.13 4.30 1xcbD1 VAL 148 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1xcbD1 VAL 148 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1xcbD1 VAL 148 HG23 0.02 0.04 -0.29 -0.04 0.95 0.68 1xcbD1 PRO 149 HA 0.02 0.11 0.41 -0.51 4.44 4.47 1xcbD1 PRO 149 HB2 0.01 -0.08 0.03 -0.04 2.28 2.21 1xcbD1 PRO 149 HB3 0.02 0.07 0.13 -0.04 2.02 2.19 1xcbD1 PRO 149 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1xcbD1 PRO 149 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1xcbD1 PRO 149 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 1xcbD1 PRO 149 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 1xcbD1 ARG 150 H 0.03 0.21 0.18 -0.55 8.46 8.33 1xcbD1 ARG 150 HA 0.03 0.08 0.36 -0.75 4.34 4.04 1xcbD1 ARG 150 HB2 0.02 0.10 -0.05 -0.04 1.90 1.93 1xcbD1 ARG 150 HB3 0.03 0.06 0.08 -0.04 1.80 1.92 1xcbD1 ARG 150 HG2 0.02 0.02 0.12 -0.04 1.67 1.79 1xcbD1 ARG 150 HG3 0.02 -0.18 0.08 -0.04 1.67 1.54 1xcbD1 ARG 150 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 1xcbD1 ARG 150 HD3 0.01 0.04 -0.06 -0.04 3.22 3.17 1xcbD1 GLU 151 H 0.02 0.08 -0.20 -0.55 8.60 7.95 1xcbD1 GLU 151 HA 0.01 0.12 0.34 -0.75 4.29 4.01 1xcbD1 GLU 151 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 1xcbD1 GLU 151 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1xcbD1 GLU 151 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1xcbD1 GLU 151 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1xcbD1 ALA 152 H 0.01 0.31 -0.66 -0.55 8.40 7.52 1xcbD1 ALA 152 HA 0.01 0.19 0.86 -0.75 4.34 4.65 1xcbD1 ALA 152 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 1xcbD1 ALA 153 H 0.02 0.36 -0.06 -0.55 8.40 8.17 1xcbD1 ALA 153 HA 0.02 -0.01 0.25 -0.75 4.34 3.84 1xcbD1 ALA 153 HB3 0.03 0.05 0.01 -0.04 1.41 1.45 1xcbD1 GLN 154 H 0.01 0.23 -0.25 -0.55 8.47 7.91 1xcbD1 GLN 154 HA 0.01 0.09 0.47 -0.75 4.36 4.17 1xcbD1 GLN 154 HB2 0.01 0.03 0.04 -0.04 2.15 2.18 1xcbD1 GLN 154 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 1xcbD1 GLN 154 HG2 0.00 0.05 -0.02 -0.04 2.40 2.39 1xcbD1 GLN 154 HG3 0.00 0.01 -0.20 -0.04 2.39 2.16 1xcbD1 GLN 154 HE21 0.00 0.29 0.13 -0.04 6.97 7.35 1xcbD1 GLN 154 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1xcbD1 LYS 155 H 0.01 0.22 -0.08 -0.55 8.42 8.02 1xcbD1 LYS 155 HA 0.00 0.09 0.47 -0.75 4.32 4.14 1xcbD1 LYS 155 HB2 0.01 0.02 -0.03 -0.04 1.87 1.82 1xcbD1 LYS 155 HB3 0.01 0.03 0.11 -0.04 1.79 1.89 1xcbD1 LYS 155 HG2 0.01 0.09 0.12 -0.04 1.46 1.64 1xcbD1 LYS 155 HG3 0.01 0.03 0.08 -0.04 1.46 1.53 1xcbD1 LYS 155 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 1xcbD1 LYS 155 HD3 0.01 -0.11 -0.02 -0.04 1.68 1.52 1xcbD1 LYS 155 HE2 0.01 0.18 0.09 -0.04 2.99 3.22 1xcbD1 LYS 155 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 1xcbD1 ALA 156 H 0.01 0.38 -0.41 -0.55 8.40 7.82 1xcbD1 ALA 156 HA -0.01 0.04 0.49 -0.75 4.34 4.11 1xcbD1 ALA 156 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 1xcbD1 ALA 157 H 0.00 0.49 -0.09 -0.55 8.40 8.25 1xcbD1 ALA 157 HA -0.00 0.01 0.36 -0.75 4.34 3.96 1xcbD1 ALA 157 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 1xcbD1 ASP 158 H -0.00 0.37 -0.37 -0.55 8.40 7.84 1xcbD1 ASP 158 HA -0.00 0.06 0.39 -0.75 4.63 4.32 1xcbD1 ASP 158 HB2 -0.00 0.16 0.20 -0.04 2.71 3.03 1xcbD1 ASP 158 HB3 -0.00 -0.02 0.00 -0.04 2.70 2.64 1xcbD1 LEU 159 H -0.01 0.44 -0.11 -0.55 8.37 8.15 1xcbD1 LEU 159 HA -0.02 0.01 0.32 -0.75 4.35 3.91 1xcbD1 LEU 159 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 1xcbD1 LEU 159 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1xcbD1 LEU 159 HG -0.00 0.22 0.14 -0.04 1.64 1.95 1xcbD1 LEU 159 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1xcbD1 LEU 159 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 1xcbD1 LEU 160 H -0.03 0.48 -0.34 -0.55 8.37 7.93 1xcbD1 LEU 160 HA -0.07 0.02 0.28 -0.75 4.35 3.83 1xcbD1 LEU 160 HB2 -0.02 0.09 0.06 -0.04 1.64 1.72 1xcbD1 LEU 160 HB3 -0.02 0.01 -0.15 -0.04 1.64 1.44 1xcbD1 LEU 160 HG -0.03 -0.05 -0.13 -0.04 1.64 1.39 1xcbD1 LEU 160 HD13 -0.09 0.00 -0.15 -0.04 0.93 0.65 1xcbD1 LEU 160 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.66 1xcbD1 VAL 161 H -0.02 0.51 -0.23 -0.55 8.24 7.96 1xcbD1 VAL 161 HA -0.01 0.09 0.52 -0.75 4.13 3.98 1xcbD1 VAL 161 HB -0.01 0.04 0.18 -0.04 2.12 2.30 1xcbD1 VAL 161 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1xcbD1 VAL 161 HG23 -0.00 0.15 0.04 -0.04 0.95 1.10 1xcbD1 ALA 162 H -0.01 0.58 0.01 -0.55 8.40 8.44 1xcbD1 ALA 162 HA -0.01 -0.00 0.38 -0.75 4.34 3.95 1xcbD1 ALA 162 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1xcbD1 ALA 163 H -0.03 0.30 -0.51 -0.55 8.40 7.61 1xcbD1 ALA 163 HA -0.02 0.05 0.44 -0.75 4.34 4.05 1xcbD1 ALA 163 HB3 -0.07 0.01 -0.15 -0.04 1.41 1.16 1xcbD1 GLY 164 H -0.01 0.45 -0.45 -0.55 8.43 7.88 1xcbD1 GLY 164 HA2 0.00 0.00 0.28 -0.51 4.01 3.78 1xcbD1 GLY 164 HA3 0.00 0.08 0.67 -0.51 4.01 4.25 1xcbD1 ILE 165 H -0.01 0.37 0.11 -0.55 8.25 8.18 1xcbD1 ILE 165 HA 0.01 0.11 0.40 -0.75 4.18 3.95 1xcbD1 ILE 165 HB -0.02 0.12 -0.02 -0.04 1.89 1.93 1xcbD1 ILE 165 HG12 -0.00 -0.15 -0.19 -0.04 1.49 1.11 1xcbD1 ILE 165 HG13 0.01 0.01 -0.02 -0.04 1.21 1.16 1xcbD1 ILE 165 HG23 -0.00 -0.05 -0.41 -0.04 0.93 0.43 1xcbD1 ILE 165 HD13 0.00 -0.00 -0.44 -0.04 0.88 0.40 1xcbD1 LYS 166 H 0.04 0.49 0.35 -0.55 8.42 8.75 1xcbD1 LYS 166 HA 0.03 0.21 0.96 -0.75 4.32 4.76 1xcbD1 LYS 166 HB2 0.09 0.00 0.15 -0.04 1.87 2.07 1xcbD1 LYS 166 HB3 0.07 -0.04 0.13 -0.04 1.79 1.91 1xcbD1 LYS 166 HG2 0.06 0.08 -0.14 -0.04 1.46 1.41 1xcbD1 LYS 166 HG3 0.09 0.07 0.07 -0.04 1.46 1.64 1xcbD1 LYS 166 HD2 0.18 -0.04 0.02 -0.04 1.69 1.81 1xcbD1 LYS 166 HD3 0.10 -0.02 0.04 -0.04 1.68 1.76 1xcbD1 LYS 166 HE2 0.07 0.03 0.01 -0.04 2.99 3.06 1xcbD1 LYS 166 HE3 0.08 -0.06 0.01 -0.04 2.99 2.97 1xcbD1 GLY 167 H 0.00 0.38 0.29 -0.55 8.43 8.56 1xcbD1 GLY 167 HA2 -0.03 0.44 0.72 -0.51 4.01 4.63 1xcbD1 GLY 167 HA3 -0.07 -0.04 0.27 -0.51 4.01 3.65 1xcbD1 ILE 168 H -0.02 0.49 0.22 -0.55 8.25 8.39 1xcbD1 ILE 168 HA 0.02 0.17 1.15 -0.75 4.18 4.76 1xcbD1 ILE 168 HB 0.02 0.01 -0.01 -0.04 1.89 1.87 1xcbD1 ILE 168 HG12 0.02 -0.05 -0.10 -0.04 1.49 1.31 1xcbD1 ILE 168 HG13 0.02 -0.09 -0.28 -0.04 1.21 0.81 1xcbD1 ILE 168 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 1xcbD1 ILE 168 HD13 0.07 0.04 -0.23 -0.04 0.88 0.72 1xcbD1 LEU 169 H 0.06 0.46 0.23 -0.55 8.37 8.58 1xcbD1 LEU 169 HA -0.02 0.18 0.72 -0.75 4.35 4.47 1xcbD1 LEU 169 HB2 0.12 -0.02 0.11 -0.04 1.64 1.81 1xcbD1 LEU 169 HB3 0.29 -0.05 0.07 -0.04 1.64 1.91 1xcbD1 LEU 169 HG -0.06 -0.00 -0.06 -0.04 1.64 1.48 1xcbD1 LEU 169 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.85 1xcbD1 LEU 169 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.61 1xcbD1 ASN 170 H -0.02 0.71 0.39 -0.55 8.53 9.07 1xcbD1 ASN 170 HA 0.16 0.02 0.87 -0.75 4.76 5.05 1xcbD1 ASN 170 HB2 0.03 0.01 0.04 -0.04 2.88 2.92 1xcbD1 ASN 170 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.88 1xcbD1 ASN 170 HD21 0.02 0.19 0.15 -0.04 7.03 7.35 1xcbD1 ASN 170 HD22 -0.00 -0.07 0.10 -0.04 7.74 7.72 1xcbD1 PHE 171 H 0.35 0.38 0.42 -0.55 8.34 8.93 1xcbD1 PHE 171 HA 0.02 0.29 0.98 -0.75 4.62 5.15 1xcbD1 PHE 171 HB2 0.03 0.12 0.20 -0.04 3.15 3.45 1xcbD1 PHE 171 HB3 0.03 -0.10 0.09 -0.04 3.06 3.05 1xcbD1 PHE 171 HD2 0.03 0.02 -0.08 -0.04 7.28 7.20 1xcbD1 PHE 171 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.23 1xcbD1 PHE 171 HZ 0.02 0.01 -0.11 -0.04 7.32 7.19 1xcbD1 ALA 172 H 0.14 0.02 0.18 -0.55 8.40 8.20 1xcbD1 ALA 172 HA 0.09 0.09 0.50 -0.75 4.34 4.27 1xcbD1 ALA 172 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1xcbD1 PRO 173 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1xcbD1 PRO 173 HB2 0.02 -0.03 0.26 -0.04 2.28 2.49 1xcbD1 PRO 173 HB3 0.01 0.03 0.16 -0.04 2.02 2.17 1xcbD1 PRO 173 HG2 0.05 -0.02 0.14 -0.04 2.03 2.16 1xcbD1 PRO 173 HG3 0.05 0.11 0.15 -0.04 2.03 2.30 1xcbD1 PRO 173 HD2 0.04 -0.06 0.19 -0.04 3.68 3.82 1xcbD1 PRO 173 HD3 0.07 0.20 0.33 -0.04 3.65 4.21 1xcbD1 VAL 174 H 0.01 0.85 0.36 -0.55 8.24 8.91 1xcbD1 VAL 174 HA 0.00 0.11 0.57 -0.75 4.13 4.06 1xcbD1 VAL 174 HB 0.01 0.01 -0.31 -0.04 2.12 1.79 1xcbD1 VAL 174 HG13 0.02 -0.02 -0.28 -0.04 0.97 0.65 1xcbD1 VAL 174 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1xcbD1 VAL 175 H -0.00 0.18 0.05 -0.55 8.24 7.91 1xcbD1 VAL 175 HA -0.01 0.18 0.95 -0.75 4.13 4.50 1xcbD1 VAL 175 HB -0.01 -0.03 0.16 -0.04 2.12 2.20 1xcbD1 VAL 175 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.88 1xcbD1 VAL 175 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 1xcbD1 LEU 176 H -0.00 0.18 0.02 -0.55 8.37 8.02 1xcbD1 LEU 176 HA 0.00 -0.04 0.28 -0.75 4.35 3.84 1xcbD1 LEU 176 HB2 0.00 0.05 -0.07 -0.04 1.64 1.57 1xcbD1 LEU 176 HB3 0.00 0.04 -0.07 -0.04 1.64 1.58 1xcbD1 LEU 176 HG 0.01 0.04 0.03 -0.04 1.64 1.68 1xcbD1 LEU 176 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1xcbD1 LEU 176 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.66 1xcbD1 GLU 177 H 0.00 0.12 0.11 -0.55 8.60 8.29 1xcbD1 GLU 177 HA -0.00 0.17 0.81 -0.75 4.29 4.52 1xcbD1 GLU 177 HB2 0.00 -0.07 0.15 -0.04 2.09 2.13 1xcbD1 GLU 177 HB3 0.00 0.01 0.05 -0.04 1.99 2.00 1xcbD1 GLU 177 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 1xcbD1 GLU 177 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1xcbD1 VAL 178 H -0.00 0.27 0.04 -0.55 8.24 8.01 1xcbD1 VAL 178 HA 0.00 0.17 0.77 -0.75 4.13 4.32 1xcbD1 VAL 178 HB -0.00 0.11 0.02 -0.04 2.12 2.21 1xcbD1 VAL 178 HG13 -0.00 -0.05 -0.36 -0.04 0.97 0.52 1xcbD1 VAL 178 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.70 1xcbD1 PRO 179 HA 0.00 0.02 0.53 -0.51 4.44 4.48 1xcbD1 PRO 179 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1xcbD1 PRO 179 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1xcbD1 PRO 179 HG2 0.00 0.09 0.05 -0.04 2.03 2.13 1xcbD1 PRO 179 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 1xcbD1 PRO 179 HD2 0.00 0.17 0.17 -0.04 3.68 3.98 1xcbD1 PRO 179 HD3 0.00 0.14 0.17 -0.04 3.65 3.91 1xcbD1 LYS 180 H 0.00 0.10 0.17 -0.55 8.42 8.14 1xcbD1 LYS 180 HA 0.00 0.10 0.34 -0.75 4.32 4.01 1xcbD1 LYS 180 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 1xcbD1 LYS 180 HB3 0.01 0.04 0.04 -0.04 1.79 1.83 1xcbD1 LYS 180 HG2 0.00 0.03 0.09 -0.04 1.46 1.54 1xcbD1 LYS 180 HG3 0.00 -0.05 0.16 -0.04 1.46 1.53 1xcbD1 LYS 180 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1xcbD1 LYS 180 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1xcbD1 LYS 180 HE2 0.01 -0.01 0.04 -0.04 2.99 2.98 1xcbD1 LYS 180 HE3 0.01 -0.00 0.04 -0.04 2.99 2.99 1xcbD1 GLU 181 H 0.01 -0.03 -0.35 -0.55 8.60 7.68 1xcbD1 GLU 181 HA 0.02 0.06 0.38 -0.75 4.29 3.98 1xcbD1 GLU 181 HB2 0.02 0.06 0.08 -0.04 2.09 2.21 1xcbD1 GLU 181 HB3 0.01 -0.07 0.06 -0.04 1.99 1.95 1xcbD1 GLU 181 HG2 0.01 0.08 -0.16 -0.04 2.34 2.24 1xcbD1 GLU 181 HG3 0.01 0.06 -0.07 -0.04 2.34 2.31 1xcbD1 VAL 182 H 0.01 0.62 -0.37 -0.55 8.24 7.95 1xcbD1 VAL 182 HA 0.00 0.32 0.87 -0.75 4.13 4.57 1xcbD1 VAL 182 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 1xcbD1 VAL 182 HG13 -0.00 -0.02 -0.37 -0.04 0.97 0.53 1xcbD1 VAL 182 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 1xcbD1 ALA 183 H -0.01 0.66 0.34 -0.55 8.40 8.84 1xcbD1 ALA 183 HA -0.01 0.06 0.52 -0.75 4.34 4.15 1xcbD1 ALA 183 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 1xcbD1 VAL 184 H -0.02 0.24 0.21 -0.55 8.24 8.11 1xcbD1 VAL 184 HA -0.03 0.12 0.91 -0.75 4.13 4.38 1xcbD1 VAL 184 HB -0.02 0.01 0.03 -0.04 2.12 2.10 1xcbD1 VAL 184 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 1xcbD1 VAL 184 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 1xcbD1 GLU 185 H -0.04 0.58 0.27 -0.55 8.60 8.86 1xcbD1 GLU 185 HA -0.06 0.14 0.95 -0.75 4.29 4.57 1xcbD1 GLU 185 HB2 -0.08 -0.04 0.04 -0.04 2.09 1.97 1xcbD1 GLU 185 HB3 -0.10 0.04 -0.02 -0.04 1.99 1.87 1xcbD1 GLU 185 HG2 -0.07 0.02 -0.15 -0.04 2.34 2.10 1xcbD1 GLU 185 HG3 -0.09 -0.00 -0.05 -0.04 2.34 2.15 1xcbD1 ASN 186 H -0.07 0.14 0.18 -0.55 8.53 8.23 1xcbD1 ASN 186 HA -0.09 0.21 0.88 -0.75 4.76 5.01 1xcbD1 ASN 186 HB2 -0.07 -0.04 0.08 -0.04 2.88 2.80 1xcbD1 ASN 186 HB3 -0.07 0.02 0.08 -0.04 2.79 2.78 1xcbD1 ASN 186 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 1xcbD1 ASN 186 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.68 1xcbD1 VAL 187 H -0.21 0.53 0.30 -0.55 8.24 8.31 1xcbD1 VAL 187 HA -0.18 0.05 0.72 -0.75 4.13 3.96 1xcbD1 VAL 187 HB -0.67 0.04 -0.11 -0.04 2.12 1.34 1xcbD1 VAL 187 HG13 -0.30 -0.03 -0.24 -0.04 0.97 0.36 1xcbD1 VAL 187 HG23 -0.21 0.00 -0.29 -0.04 0.95 0.42 1xcbD1 ASP 188 H -0.13 0.29 0.21 -0.55 8.40 8.22 1xcbD1 ASP 188 HA 0.02 0.20 0.61 -0.75 4.63 4.70 1xcbD1 ASP 188 HB2 -0.22 -0.19 0.18 -0.04 2.71 2.44 1xcbD1 ASP 188 HB3 -0.07 0.22 -0.00 -0.04 2.70 2.81 1xcbD1 PHE 189 H 0.25 0.17 0.18 -0.55 8.34 8.40 1xcbD1 PHE 189 HA -0.03 0.20 0.64 -0.75 4.62 4.67 1xcbD1 PHE 189 HB2 -0.01 0.05 0.02 -0.04 3.15 3.16 1xcbD1 PHE 189 HB3 -0.02 0.08 0.07 -0.04 3.06 3.16 1xcbD1 PHE 189 HD2 -0.00 0.01 0.01 -0.04 7.28 7.26 1xcbD1 PHE 189 HE2 0.00 0.05 0.03 -0.04 7.38 7.42 1xcbD1 PHE 189 HZ 0.00 0.04 0.03 -0.04 7.32 7.35 1xcbD1 LEU 190 H -1.15 0.09 0.02 -0.55 8.37 6.78 1xcbD1 LEU 190 HA -0.43 0.05 0.33 -0.75 4.35 3.55 1xcbD1 LEU 190 HB2 -0.30 -0.00 0.01 -0.04 1.64 1.31 1xcbD1 LEU 190 HB3 -0.24 0.07 -0.01 -0.04 1.64 1.41 1xcbD1 LEU 190 HG -1.01 -0.10 0.12 -0.04 1.64 0.62 1xcbD1 LEU 190 HD13 -0.21 0.03 0.01 -0.04 0.93 0.72 1xcbD1 LEU 190 HD23 -0.36 0.02 0.05 -0.04 0.89 0.55 1xcbD1 ALA 191 H -0.15 0.15 -0.33 -0.55 8.40 7.53 1xcbD1 ALA 191 HA -0.07 0.05 0.43 -0.75 4.34 4.00 1xcbD1 ALA 191 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 1xcbD1 GLY 192 H -0.02 0.41 -0.01 -0.55 8.43 8.26 1xcbD1 GLY 192 HA2 0.02 0.06 0.46 -0.51 4.01 4.05 1xcbD1 GLY 192 HA3 0.03 0.07 0.32 -0.51 4.01 3.93 1xcbD1 LEU 193 H -0.01 0.36 -0.51 -0.55 8.37 7.67 1xcbD1 LEU 193 HA 0.07 0.12 0.53 -0.75 4.35 4.31 1xcbD1 LEU 193 HB2 0.01 -0.07 0.01 -0.04 1.64 1.56 1xcbD1 LEU 193 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 1xcbD1 LEU 193 HG 0.22 -0.01 -0.03 -0.04 1.64 1.77 1xcbD1 LEU 193 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1xcbD1 LEU 193 HD23 0.07 0.01 0.03 -0.04 0.89 0.95 1xcbD1 THR 194 H -0.01 0.48 0.06 -0.55 8.28 8.26 1xcbD1 THR 194 HA 0.02 0.06 0.56 -0.75 4.39 4.27 1xcbD1 THR 194 HB -0.02 0.13 0.17 -0.04 4.32 4.56 1xcbD1 THR 194 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 1xcbD1 ARG 195 H 0.02 0.48 -0.07 -0.55 8.46 8.34 1xcbD1 ARG 195 HA 0.06 0.04 0.35 -0.75 4.34 4.04 1xcbD1 ARG 195 HB2 0.02 0.14 0.15 -0.04 1.90 2.17 1xcbD1 ARG 195 HB3 0.05 0.08 0.06 -0.04 1.80 1.95 1xcbD1 ARG 195 HG2 0.12 0.02 0.02 -0.04 1.67 1.78 1xcbD1 ARG 195 HG3 0.07 -0.01 0.07 -0.04 1.67 1.76 1xcbD1 ARG 195 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 1xcbD1 ARG 195 HD3 0.05 0.02 -0.00 -0.04 3.22 3.26 1xcbD1 LEU 196 H 0.06 0.10 -1.11 -0.55 8.37 6.88 1xcbD1 LEU 196 HA 0.09 0.10 0.57 -0.75 4.35 4.36 1xcbD1 LEU 196 HB2 0.06 0.19 0.16 -0.04 1.64 2.01 1xcbD1 LEU 196 HB3 0.05 0.06 0.07 -0.04 1.64 1.78 1xcbD1 LEU 196 HG 0.06 0.01 0.01 -0.04 1.64 1.68 1xcbD1 LEU 196 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1xcbD1 LEU 196 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1xcbD1 SER 197 H 0.05 0.37 0.09 -0.55 8.46 8.42 1xcbD1 SER 197 HA 0.02 0.00 0.40 -0.75 4.49 4.16 1xcbD1 SER 197 HB2 0.03 0.00 0.20 -0.04 3.95 4.14 1xcbD1 SER 197 HB3 0.04 0.13 0.24 -0.04 3.93 4.31 1xcbD1 PHE 198 H 0.16 0.42 -0.48 -0.55 8.34 7.89 1xcbD1 PHE 198 HA -0.11 0.05 0.55 -0.75 4.62 4.35 1xcbD1 PHE 198 HB2 -0.10 -0.04 0.01 -0.04 3.15 2.98 1xcbD1 PHE 198 HB3 -0.09 0.09 0.01 -0.04 3.06 3.03 1xcbD1 PHE 198 HD2 -0.28 0.02 -0.14 -0.04 7.28 6.83 1xcbD1 PHE 198 HE2 -1.46 0.01 -0.06 -0.04 7.38 5.83 1xcbD1 PHE 198 HZ -0.89 0.00 -0.04 -0.04 7.32 6.35 1xcbD1 ALA 199 H 0.14 0.26 -0.17 -0.55 8.40 8.09 1xcbD1 ALA 199 HA -0.01 0.09 0.36 -0.75 4.34 4.02 1xcbD1 ALA 199 HB3 0.22 0.01 0.14 -0.04 1.41 1.74 1xcbD1 ILE 200 H -0.04 0.36 -0.51 -0.55 8.25 7.51 1xcbD1 ILE 200 HA -0.02 0.08 0.48 -0.75 4.18 3.96 1xcbD1 ILE 200 HB -0.03 0.07 0.08 -0.04 1.89 1.97 1xcbD1 ILE 200 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 1xcbD1 ILE 200 HG13 0.02 0.13 -0.08 -0.04 1.21 1.23 1xcbD1 ILE 200 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1xcbD1 ILE 200 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1xcbD1 LEU 201 H -0.15 0.37 -0.03 -0.55 8.37 8.01 1xcbD1 LEU 201 HA -0.12 -0.01 0.39 -0.75 4.35 3.86 1xcbD1 LEU 201 HB2 -0.30 0.06 0.10 -0.04 1.64 1.46 1xcbD1 LEU 201 HB3 -0.17 -0.07 0.09 -0.04 1.64 1.45 1xcbD1 LEU 201 HG -0.08 0.39 0.21 -0.04 1.64 2.12 1xcbD1 LEU 201 HD13 -0.06 -0.04 0.01 -0.04 0.93 0.80 1xcbD1 LEU 201 HD23 -0.06 -0.03 0.03 -0.04 0.89 0.78 1xcbD1 ASN 202 H -0.39 0.32 -0.76 -0.55 8.53 7.15 1xcbD1 ASN 202 HA -0.26 0.12 0.86 -0.75 4.76 4.73 1xcbD1 ASN 202 HB2 -1.21 0.12 0.04 -0.04 2.88 1.79 1xcbD1 ASN 202 HB3 -0.60 -0.04 -0.04 -0.04 2.79 2.06 1xcbD1 ASN 202 HD21 -0.90 -0.09 -0.08 -0.04 7.03 5.92 1xcbD1 ASN 202 HD22 -2.12 0.34 0.03 -0.04 7.74 5.95 1xcbD1 PRO 203 HA 0.03 0.11 0.39 -0.51 4.44 4.46 1xcbD1 PRO 203 HB2 0.00 -0.08 0.06 -0.04 2.28 2.22 1xcbD1 PRO 203 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1xcbD1 PRO 203 HG2 -0.03 -0.04 0.05 -0.04 2.03 1.97 1xcbD1 PRO 203 HG3 -0.03 0.14 0.07 -0.04 2.03 2.17 1xcbD1 PRO 203 HD2 -0.07 0.01 0.09 -0.04 3.68 3.66 1xcbD1 PRO 203 HD3 -0.11 0.32 -0.76 -0.04 3.65 3.05 1xcbD1 LYS 204 H 0.04 0.10 -0.28 -0.55 8.42 7.73 1xcbD1 LYS 204 HA 0.10 0.03 0.43 -0.75 4.32 4.12 1xcbD1 LYS 204 HB2 0.14 0.01 0.18 -0.04 1.87 2.16 1xcbD1 LYS 204 HB3 0.07 -0.03 0.09 -0.04 1.79 1.87 1xcbD1 LYS 204 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 1xcbD1 LYS 204 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1xcbD1 LYS 204 HD2 0.06 0.12 -0.34 -0.04 1.69 1.49 1xcbD1 LYS 204 HD3 0.14 -0.01 0.01 -0.04 1.68 1.78 1xcbD1 LYS 204 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1xcbD1 LYS 204 HE3 -0.09 0.04 -0.01 -0.04 2.99 2.88 1xcbD1 TRP 205 H 0.24 0.83 0.02 -0.55 7.97 8.51 1xcbD1 TRP 205 HA 0.04 0.14 0.72 -0.75 4.62 4.77 1xcbD1 TRP 205 HB2 -0.04 0.59 -0.06 -0.04 3.23 3.67 1xcbD1 TRP 205 HB3 0.02 -0.04 0.09 -0.04 3.23 3.26 1xcbD1 TRP 205 HD1 0.16 -0.02 0.02 -0.04 7.22 7.34 1xcbD1 TRP 205 HE1 0.18 -0.05 -0.01 -0.04 10.20 10.29 1xcbD1 TRP 205 HE3 0.06 0.40 0.19 -0.04 7.59 8.20 1xcbD1 TRP 205 HZ2 0.06 -0.04 -0.00 -0.04 7.44 7.42 1xcbD1 TRP 205 HZ3 0.09 -0.03 0.03 -0.04 7.13 7.18 1xcbD1 TRP 205 HH2 0.09 -0.05 0.00 -0.04 7.19 7.19