============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 6 0.840 52.276 52.614 7.049 -99.200 -91.000 HIS 8 0.900 55.376 49.322 17.350 -99.200 -91.000 TRP 15 1.040 49.937 40.912 18.418 -99.200 -91.000 TRP6 15 1.020 51.812 39.475 18.560 -99.200 -91.000 HIS 17 0.900 43.748 38.349 9.365 -99.200 -91.000 PHE 19 1.000 42.814 33.481 7.993 -99.200 -91.000 TRP 21 1.040 45.788 30.491 14.632 -99.200 -91.000 TRP6 21 1.020 46.819 28.392 14.874 -99.200 -91.000 PHE 23 1.000 51.998 32.420 10.196 -99.200 -91.000 TYR 37 0.840 60.482 25.350 11.431 -99.200 -91.000 HIS 38 0.900 64.488 25.111 14.575 -99.200 -91.000 TYR 56 0.840 67.317 43.971 15.579 -99.200 -91.000 TYR 57 0.840 63.176 45.263 12.584 -99.200 -91.000 TRP 58 1.040 71.445 50.773 10.061 -99.200 -91.000 TRP6 58 1.020 72.465 51.681 11.982 -99.200 -91.000 PHE 66 1.000 55.831 42.096 9.439 -99.200 -91.000 PHE 69 1.000 53.889 36.935 6.037 -99.200 -91.000 TYR 73 0.840 54.160 31.712 1.633 -99.200 -91.000 TYR 75 0.840 58.446 22.031 8.326 -99.200 -91.000 PHE 92 1.000 55.154 42.787 4.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvsC1 THR 10 HA 0.01 -0.13 0.20 -0.75 4.39 3.72 2dvsC1 THR 10 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 2dvsC1 THR 10 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 2dvsC1 ASN 11 H 0.01 0.29 0.13 -0.55 8.53 8.41 2dvsC1 ASN 11 HA 0.04 0.13 0.65 -0.75 4.76 4.83 2dvsC1 ASN 11 HB2 0.00 0.05 0.16 -0.04 2.88 3.05 2dvsC1 ASN 11 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.73 2dvsC1 ASN 11 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 2dvsC1 ASN 11 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 2dvsC1 GLN 12 H 0.02 0.12 -0.12 -0.55 8.47 7.94 2dvsC1 GLN 12 HA 0.05 0.17 0.41 -0.75 4.36 4.23 2dvsC1 GLN 12 HB2 0.02 -0.05 0.14 -0.04 2.15 2.22 2dvsC1 GLN 12 HB3 0.04 0.07 0.03 -0.04 2.02 2.11 2dvsC1 GLN 12 HG2 -0.04 -0.06 0.11 -0.04 2.40 2.37 2dvsC1 GLN 12 HG3 -0.02 -0.02 0.11 -0.04 2.39 2.42 2dvsC1 GLN 12 HE21 -0.00 0.04 0.07 -0.04 6.97 7.04 2dvsC1 GLN 12 HE22 0.00 -0.08 0.10 -0.04 7.69 7.67 2dvsC1 LEU 13 H 0.07 0.06 -0.13 -0.55 8.37 7.82 2dvsC1 LEU 13 HA 0.12 0.05 0.44 -0.75 4.35 4.20 2dvsC1 LEU 13 HB2 0.08 0.06 0.11 -0.04 1.64 1.84 2dvsC1 LEU 13 HB3 0.13 0.10 -0.02 -0.04 1.64 1.80 2dvsC1 LEU 13 HG 0.07 -0.17 -0.07 -0.04 1.64 1.42 2dvsC1 LEU 13 HD13 0.11 0.03 -0.17 -0.04 0.93 0.86 2dvsC1 LEU 13 HD23 0.11 0.00 -0.18 -0.04 0.89 0.79 2dvsC1 GLN 14 H 0.10 0.51 -0.34 -0.55 8.47 8.20 2dvsC1 GLN 14 HA 0.14 0.06 0.36 -0.75 4.36 4.16 2dvsC1 GLN 14 HB2 0.08 0.04 0.20 -0.04 2.15 2.44 2dvsC1 GLN 14 HB3 0.07 -0.03 0.02 -0.04 2.02 2.04 2dvsC1 GLN 14 HG2 0.07 -0.02 0.02 -0.04 2.40 2.43 2dvsC1 GLN 14 HG3 0.07 0.12 0.04 -0.04 2.39 2.58 2dvsC1 GLN 14 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 2dvsC1 GLN 14 HE22 0.03 0.02 -0.07 -0.04 7.69 7.63 2dvsC1 TYR 15 H 0.21 0.50 -0.21 -0.55 8.29 8.24 2dvsC1 TYR 15 HA 0.03 0.02 0.56 -0.75 4.56 4.42 2dvsC1 TYR 15 HB2 0.02 0.02 0.10 -0.04 3.06 3.16 2dvsC1 TYR 15 HB3 0.02 0.08 0.21 -0.04 2.98 3.25 2dvsC1 TYR 15 HD2 0.00 -0.02 -0.11 -0.04 7.15 6.98 2dvsC1 TYR 15 HE2 -0.02 0.03 -0.15 -0.04 6.85 6.67 2dvsC1 LEU 16 H 0.21 0.63 -0.05 -0.55 8.37 8.62 2dvsC1 LEU 16 HA 0.07 -0.03 0.38 -0.75 4.35 4.02 2dvsC1 LEU 16 HB2 0.16 0.06 0.18 -0.04 1.64 2.00 2dvsC1 LEU 16 HB3 0.22 -0.01 0.05 -0.04 1.64 1.85 2dvsC1 LEU 16 HG 0.20 0.10 0.07 -0.04 1.64 1.96 2dvsC1 LEU 16 HD13 0.10 -0.05 0.00 -0.04 0.93 0.94 2dvsC1 LEU 16 HD23 0.16 -0.00 0.01 -0.04 0.89 1.01 2dvsC1 HIS 17 H 0.20 0.37 -0.36 -0.55 8.41 8.08 2dvsC1 HIS 17 HA 0.08 0.04 0.40 -0.75 4.63 4.39 2dvsC1 HIS 17 HB2 0.08 0.01 0.09 -0.04 3.26 3.39 2dvsC1 HIS 17 HB3 0.04 0.02 0.19 -0.04 3.20 3.41 2dvsC1 HIS 17 HD2 0.03 0.02 -0.09 -0.04 6.97 6.88 2dvsC1 HIS 17 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.57 2dvsC1 LYS 18 H 0.04 0.63 0.07 -0.55 8.42 8.61 2dvsC1 LYS 18 HA -0.14 0.04 0.23 -0.75 4.32 3.70 2dvsC1 LYS 18 HB2 -0.03 0.39 0.23 -0.04 1.87 2.41 2dvsC1 LYS 18 HB3 -0.05 -0.07 0.01 -0.04 1.79 1.64 2dvsC1 LYS 18 HG2 -0.08 -0.06 0.03 -0.04 1.46 1.31 2dvsC1 LYS 18 HG3 -0.13 -0.02 0.05 -0.04 1.46 1.32 2dvsC1 LYS 18 HD2 -0.53 0.02 -0.07 -0.04 1.69 1.07 2dvsC1 LYS 18 HD3 -0.34 -0.01 0.01 -0.04 1.68 1.30 2dvsC1 LYS 18 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.85 2dvsC1 LYS 18 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.83 2dvsC1 VAL 19 H -0.16 0.50 -0.11 -0.55 8.24 7.92 2dvsC1 VAL 19 HA -0.11 0.20 1.11 -0.75 4.13 4.58 2dvsC1 VAL 19 HB -0.99 0.07 0.08 -0.04 2.12 1.24 2dvsC1 VAL 19 HG13 -0.20 -0.02 -0.15 -0.04 0.97 0.55 2dvsC1 VAL 19 HG23 -0.12 -0.02 -0.10 -0.04 0.95 0.67 2dvsC1 VAL 20 H -0.25 0.39 0.02 -0.55 8.24 7.85 2dvsC1 VAL 20 HA -0.07 0.02 0.28 -0.75 4.13 3.60 2dvsC1 VAL 20 HB 0.03 0.29 0.25 -0.04 2.12 2.65 2dvsC1 VAL 20 HG13 -0.04 -0.02 0.08 -0.04 0.97 0.94 2dvsC1 VAL 20 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.62 2dvsC1 LYS 22 HA 0.14 -0.08 0.27 -0.75 4.32 3.89 2dvsC1 LYS 22 HB2 0.02 0.07 -0.02 -0.04 1.87 1.90 2dvsC1 LYS 22 HB3 0.03 0.06 -0.17 -0.04 1.79 1.67 2dvsC1 LYS 22 HG2 0.05 -0.04 -0.19 -0.04 1.46 1.25 2dvsC1 LYS 22 HG3 0.07 -0.09 -0.02 -0.04 1.46 1.38 2dvsC1 LYS 22 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2dvsC1 LYS 22 HD3 -0.00 0.15 0.07 -0.04 1.68 1.85 2dvsC1 LYS 22 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 2dvsC1 LYS 22 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 2dvsC1 ALA 23 H 0.08 0.53 -0.65 -0.55 8.40 7.81 2dvsC1 ALA 23 HA 0.11 -0.03 0.43 -0.75 4.34 4.10 2dvsC1 ALA 23 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 2dvsC1 LEU 24 H 0.18 0.68 0.28 -0.55 8.37 8.97 2dvsC1 LEU 24 HA 0.18 -0.02 0.36 -0.75 4.35 4.12 2dvsC1 LEU 24 HB2 0.32 0.03 -0.00 -0.04 1.64 1.95 2dvsC1 LEU 24 HB3 0.26 -0.03 -0.02 -0.04 1.64 1.82 2dvsC1 LEU 24 HG 0.11 0.24 0.10 -0.04 1.64 2.05 2dvsC1 LEU 24 HD13 0.00 -0.02 0.01 -0.04 0.93 0.87 2dvsC1 LEU 24 HD23 0.08 -0.04 -0.02 -0.04 0.89 0.87 2dvsC1 TRP 25 H 0.42 0.18 -0.30 -0.55 7.97 7.73 2dvsC1 TRP 25 HA 0.14 0.05 0.33 -0.75 4.62 4.38 2dvsC1 TRP 25 HB2 0.12 -0.01 0.02 -0.04 3.23 3.32 2dvsC1 TRP 25 HB3 0.10 0.11 0.03 -0.04 3.23 3.43 2dvsC1 TRP 25 HD1 0.07 0.01 -0.15 -0.04 7.22 7.12 2dvsC1 TRP 25 HE1 0.06 -0.05 -0.04 -0.04 10.20 10.13 2dvsC1 TRP 25 HE3 0.08 -0.01 -0.03 -0.04 7.59 7.58 2dvsC1 TRP 25 HZ2 0.05 -0.05 0.01 -0.04 7.44 7.41 2dvsC1 TRP 25 HZ3 0.02 0.22 0.13 -0.04 7.13 7.46 2dvsC1 TRP 25 HH2 0.03 0.11 0.13 -0.04 7.19 7.42 2dvsC1 LYS 26 H 0.25 0.34 -0.31 -0.55 8.42 8.15 2dvsC1 LYS 26 HA 0.02 0.13 0.54 -0.75 4.32 4.26 2dvsC1 LYS 26 HB2 0.08 -0.10 0.10 -0.04 1.87 1.91 2dvsC1 LYS 26 HB3 0.19 -0.03 0.02 -0.04 1.79 1.93 2dvsC1 LYS 26 HG2 0.15 0.24 0.12 -0.04 1.46 1.93 2dvsC1 LYS 26 HG3 0.08 -0.11 -0.09 -0.04 1.46 1.30 2dvsC1 LYS 26 HD2 0.11 -0.10 -0.01 -0.04 1.69 1.65 2dvsC1 LYS 26 HD3 0.14 0.19 -0.02 -0.04 1.68 1.95 2dvsC1 LYS 26 HE2 0.06 -0.04 -0.06 -0.04 2.99 2.90 2dvsC1 LYS 26 HE3 0.07 0.02 -0.08 -0.04 2.99 2.95 2dvsC1 HIS 27 H 0.21 0.34 -0.29 -0.55 8.41 8.11 2dvsC1 HIS 27 HA -0.00 -0.02 0.45 -0.75 4.63 4.31 2dvsC1 HIS 27 HB2 0.06 0.23 0.17 -0.04 3.26 3.69 2dvsC1 HIS 27 HB3 0.09 0.02 0.08 -0.04 3.20 3.34 2dvsC1 HIS 27 HD2 -0.02 0.07 0.01 -0.04 6.97 6.98 2dvsC1 HIS 27 HE1 -1.03 0.02 -0.02 -0.04 7.75 6.68 2dvsC1 GLN 28 H -0.45 0.11 0.20 -0.55 8.47 7.79 2dvsC1 GLN 28 HA 0.09 0.16 0.40 -0.75 4.36 4.25 2dvsC1 GLN 28 HB2 0.08 0.00 0.10 -0.04 2.15 2.29 2dvsC1 GLN 28 HB3 -0.09 0.03 0.15 -0.04 2.02 2.07 2dvsC1 GLN 28 HG2 -0.56 -0.02 0.11 -0.04 2.40 1.89 2dvsC1 GLN 28 HG3 -0.51 0.01 -0.07 -0.04 2.39 1.78 2dvsC1 GLN 28 HE21 0.08 -0.02 -0.00 -0.04 6.97 6.98 2dvsC1 GLN 28 HE22 0.15 0.02 -0.03 -0.04 7.69 7.78 2dvsC1 PHE 29 H 0.66 0.04 -0.30 -0.55 8.34 8.18 2dvsC1 PHE 29 HA 0.21 0.13 0.61 -0.75 4.62 4.81 2dvsC1 PHE 29 HB2 0.15 -0.01 -0.06 -0.04 3.15 3.18 2dvsC1 PHE 29 HB3 0.12 0.10 0.01 -0.04 3.06 3.25 2dvsC1 PHE 29 HD2 0.16 0.02 -0.17 -0.04 7.28 7.24 2dvsC1 PHE 29 HE2 0.13 -0.00 -0.03 -0.04 7.38 7.43 2dvsC1 PHE 29 HZ 0.11 -0.01 -0.01 -0.04 7.32 7.36 2dvsC1 ALA 30 H 0.30 0.50 -0.38 -0.55 8.40 8.27 2dvsC1 ALA 30 HA 0.29 0.04 0.45 -0.75 4.34 4.36 2dvsC1 ALA 30 HB3 0.04 0.08 0.08 -0.04 1.41 1.57 2dvsC1 TRP 31 H 0.18 0.18 -0.45 -0.55 7.97 7.33 2dvsC1 TRP 31 HA -0.15 0.03 0.04 -0.75 4.62 3.79 2dvsC1 TRP 31 HB2 -0.08 -0.05 0.05 -0.04 3.23 3.10 2dvsC1 TRP 31 HB3 -0.05 0.05 0.07 -0.04 3.23 3.26 2dvsC1 TRP 31 HD1 0.09 0.46 0.18 -0.04 7.22 7.90 2dvsC1 TRP 31 HE1 0.06 -0.05 0.02 -0.04 10.20 10.19 2dvsC1 TRP 31 HE3 -0.11 -0.02 -0.36 -0.04 7.59 7.06 2dvsC1 TRP 31 HZ2 -0.04 -0.05 -0.01 -0.04 7.44 7.30 2dvsC1 TRP 31 HZ3 -0.10 -0.02 -0.05 -0.04 7.13 6.92 2dvsC1 TRP 31 HH2 -0.07 -0.05 -0.01 -0.04 7.19 7.03 2dvsC1 PRO 32 HA -0.62 0.02 0.52 -0.51 4.44 3.86 2dvsC1 PRO 32 HB2 -2.16 0.10 -0.03 -0.04 2.28 0.14 2dvsC1 PRO 32 HB3 -1.08 -0.06 0.12 -0.04 2.02 0.95 2dvsC1 PRO 32 HG2 -1.15 0.09 0.06 -0.04 2.03 0.99 2dvsC1 PRO 32 HG3 -2.65 -0.06 0.05 -0.04 2.03 -0.68 2dvsC1 PRO 32 HD2 -0.73 0.34 -0.28 -0.04 3.68 2.97 2dvsC1 PRO 32 HD3 -2.25 -0.02 -0.01 -0.04 3.65 1.32 2dvsC1 PHE 33 H -0.28 0.61 -0.29 -0.55 8.34 7.82 2dvsC1 PHE 33 HA -0.13 0.16 0.65 -0.75 4.62 4.55 2dvsC1 PHE 33 HB2 -0.08 0.13 0.08 -0.04 3.15 3.24 2dvsC1 PHE 33 HB3 -0.11 -0.06 0.12 -0.04 3.06 2.96 2dvsC1 PHE 33 HD2 -0.12 0.04 -0.01 -0.04 7.28 7.15 2dvsC1 PHE 33 HE2 -0.13 0.01 0.03 -0.04 7.38 7.25 2dvsC1 PHE 33 HZ -0.12 0.12 0.05 -0.04 7.32 7.32 2dvsC1 ARG 34 H -0.08 0.22 -0.07 -0.55 8.46 7.98 2dvsC1 ARG 34 HA 0.03 0.11 0.35 -0.75 4.34 4.08 2dvsC1 ARG 34 HB2 -0.17 0.02 0.06 -0.04 1.90 1.77 2dvsC1 ARG 34 HB3 -0.35 -0.06 0.07 -0.04 1.80 1.42 2dvsC1 ARG 34 HG2 -1.34 0.00 -0.00 -0.04 1.67 0.29 2dvsC1 ARG 34 HG3 -0.36 0.07 -0.19 -0.04 1.67 1.15 2dvsC1 ARG 34 HD2 -0.37 -0.06 -0.03 -0.04 3.22 2.72 2dvsC1 ARG 34 HD3 -1.23 -0.06 -0.00 -0.04 3.22 1.89 2dvsC1 GLN 35 H -0.01 0.24 -0.22 -0.55 8.47 7.93 2dvsC1 GLN 35 HA 0.07 0.14 0.74 -0.75 4.36 4.55 2dvsC1 GLN 35 HB2 0.03 -0.01 0.05 -0.04 2.15 2.17 2dvsC1 GLN 35 HB3 0.06 -0.01 -0.13 -0.04 2.02 1.90 2dvsC1 GLN 35 HG2 -0.02 0.14 -0.22 -0.04 2.40 2.27 2dvsC1 GLN 35 HG3 0.01 -0.08 -0.06 -0.04 2.39 2.22 2dvsC1 GLN 35 HE21 -0.00 0.45 0.07 -0.04 6.97 7.45 2dvsC1 GLN 35 HE22 -0.06 0.06 -0.10 -0.04 7.69 7.56 2dvsC1 PRO 36 HA -0.02 0.08 0.37 -0.51 4.44 4.36 2dvsC1 PRO 36 HB2 -0.01 -0.04 -0.11 -0.04 2.28 2.07 2dvsC1 PRO 36 HB3 0.00 0.04 0.01 -0.04 2.02 2.04 2dvsC1 PRO 36 HG2 -0.00 0.00 0.01 -0.04 2.03 1.99 2dvsC1 PRO 36 HG3 -0.01 0.08 -0.02 -0.04 2.03 2.05 2dvsC1 PRO 36 HD2 0.01 0.06 0.13 -0.04 3.68 3.83 2dvsC1 PRO 36 HD3 0.03 0.16 0.13 -0.04 3.65 3.92 2dvsC1 VAL 37 H -0.09 0.12 0.14 -0.55 8.24 7.86 2dvsC1 VAL 37 HA -0.22 0.11 0.55 -0.75 4.13 3.82 2dvsC1 VAL 37 HB -0.51 -0.04 0.15 -0.04 2.12 1.68 2dvsC1 VAL 37 HG13 -1.07 -0.04 -0.19 -0.04 0.97 -0.37 2dvsC1 VAL 37 HG23 -0.32 0.04 0.06 -0.04 0.95 0.69 2dvsC1 ASP 38 H -0.12 0.25 0.12 -0.55 8.40 8.11 2dvsC1 ASP 38 HA -0.03 0.17 0.87 -0.75 4.63 4.89 2dvsC1 ASP 38 HB2 -0.03 0.19 0.08 -0.04 2.71 2.91 2dvsC1 ASP 38 HB3 -0.04 -0.05 0.22 -0.04 2.70 2.79 2dvsC1 ALA 39 H 0.01 0.33 -0.05 -0.55 8.40 8.14 2dvsC1 ALA 39 HA -0.15 0.10 0.25 -0.75 4.34 3.79 2dvsC1 ALA 39 HB3 -0.00 0.07 0.01 -0.04 1.41 1.44 2dvsC1 VAL 40 H 0.01 0.09 -0.21 -0.55 8.24 7.59 2dvsC1 VAL 40 HA 0.01 0.12 0.52 -0.75 4.13 4.03 2dvsC1 VAL 40 HB 0.00 -0.04 0.08 -0.04 2.12 2.13 2dvsC1 VAL 40 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 2dvsC1 VAL 40 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2dvsC1 LYS 41 H -0.01 0.06 -0.11 -0.55 8.42 7.80 2dvsC1 LYS 41 HA -0.01 0.08 0.32 -0.75 4.32 3.96 2dvsC1 LYS 41 HB2 -0.02 0.05 0.09 -0.04 1.87 1.95 2dvsC1 LYS 41 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 2dvsC1 LYS 41 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 2dvsC1 LYS 41 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 2dvsC1 LYS 41 HD2 -0.00 0.05 0.00 -0.04 1.69 1.69 2dvsC1 LYS 41 HD3 -0.00 -0.07 -0.09 -0.04 1.68 1.48 2dvsC1 LYS 41 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2dvsC1 LYS 41 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 2dvsC1 LEU 42 H -0.04 0.41 -0.24 -0.55 8.37 7.96 2dvsC1 LEU 42 HA -0.01 0.09 0.41 -0.75 4.35 4.08 2dvsC1 LEU 42 HB2 -0.09 0.18 0.04 -0.04 1.64 1.73 2dvsC1 LEU 42 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.50 2dvsC1 LEU 42 HG -0.03 0.00 0.03 -0.04 1.64 1.60 2dvsC1 LEU 42 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2dvsC1 LEU 42 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.67 2dvsC1 GLY 43 H -0.01 0.19 -0.64 -0.55 8.43 7.43 2dvsC1 GLY 43 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2dvsC1 GLY 43 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 2dvsC1 LEU 44 H 0.00 0.79 0.12 -0.55 8.37 8.73 2dvsC1 LEU 44 HA 0.09 0.22 0.83 -0.75 4.35 4.74 2dvsC1 LEU 44 HB2 -0.09 -0.07 0.12 -0.04 1.64 1.56 2dvsC1 LEU 44 HB3 -0.01 -0.15 0.20 -0.04 1.64 1.63 2dvsC1 LEU 44 HG 0.13 0.00 -0.04 -0.04 1.64 1.69 2dvsC1 LEU 44 HD13 0.07 0.07 -0.34 -0.04 0.93 0.69 2dvsC1 LEU 44 HD23 -0.22 -0.01 -0.12 -0.04 0.89 0.50 2dvsC1 PRO 45 HA 0.06 0.03 0.24 -0.51 4.44 4.26 2dvsC1 PRO 45 HB2 0.05 0.04 -0.07 -0.04 2.28 2.26 2dvsC1 PRO 45 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 2dvsC1 PRO 45 HG2 0.06 0.01 0.03 -0.04 2.03 2.09 2dvsC1 PRO 45 HG3 0.04 0.06 0.02 -0.04 2.03 2.11 2dvsC1 PRO 45 HD2 0.06 0.37 -0.01 -0.04 3.68 4.06 2dvsC1 PRO 45 HD3 0.04 0.09 -0.17 -0.04 3.65 3.57 2dvsC1 ASP 46 H 0.12 0.13 -0.37 -0.55 8.40 7.73 2dvsC1 ASP 46 HA 0.07 0.19 0.84 -0.75 4.63 4.98 2dvsC1 ASP 46 HB2 0.09 0.02 0.10 -0.04 2.71 2.88 2dvsC1 ASP 46 HB3 0.08 0.01 0.01 -0.04 2.70 2.75 2dvsC1 TYR 47 H 0.07 0.67 -0.03 -0.55 8.29 8.45 2dvsC1 TYR 47 HA -0.45 0.08 0.28 -0.75 4.56 3.71 2dvsC1 TYR 47 HB2 -0.49 0.04 0.16 -0.04 3.06 2.72 2dvsC1 TYR 47 HB3 -0.49 -0.07 0.14 -0.04 2.98 2.52 2dvsC1 TYR 47 HD2 -1.62 0.00 -0.09 -0.04 7.15 5.40 2dvsC1 TYR 47 HE2 -0.31 0.04 -0.06 -0.04 6.85 6.48 2dvsC1 HIS 48 H 0.02 0.11 -0.13 -0.55 8.41 7.86 2dvsC1 HIS 48 HA -0.11 0.31 0.46 -0.75 4.63 4.54 2dvsC1 HIS 48 HB2 0.03 -0.04 0.01 -0.04 3.26 3.22 2dvsC1 HIS 48 HB3 0.01 0.07 0.08 -0.04 3.20 3.32 2dvsC1 HIS 48 HD2 0.06 -0.05 0.00 -0.04 6.97 6.94 2dvsC1 HIS 48 HE1 0.11 0.04 0.01 -0.04 7.75 7.86 2dvsC1 LYS 49 H 0.02 0.06 -0.49 -0.55 8.42 7.46 2dvsC1 LYS 49 HA 0.02 0.09 0.64 -0.75 4.32 4.32 2dvsC1 LYS 49 HB2 0.04 0.08 0.14 -0.04 1.87 2.09 2dvsC1 LYS 49 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 2dvsC1 LYS 49 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 2dvsC1 LYS 49 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.40 2dvsC1 LYS 49 HD2 0.05 0.01 0.08 -0.04 1.69 1.79 2dvsC1 LYS 49 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2dvsC1 LYS 49 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 2dvsC1 LYS 49 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 2dvsC1 ILE 50 H -0.07 0.38 -0.09 -0.55 8.25 7.93 2dvsC1 ILE 50 HA -0.01 0.08 0.67 -0.75 4.18 4.17 2dvsC1 ILE 50 HB 0.04 0.05 0.13 -0.04 1.89 2.08 2dvsC1 ILE 50 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.44 2dvsC1 ILE 50 HG13 0.04 -0.07 -0.12 -0.04 1.21 1.02 2dvsC1 ILE 50 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.79 2dvsC1 ILE 50 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.90 2dvsC1 ILE 51 H -0.34 0.70 0.19 -0.55 8.25 8.25 2dvsC1 ILE 51 HA -0.14 0.06 0.73 -0.75 4.18 4.07 2dvsC1 ILE 51 HB -0.95 0.02 0.08 -0.04 1.89 0.99 2dvsC1 ILE 51 HG12 -0.57 -0.01 -0.00 -0.04 1.49 0.87 2dvsC1 ILE 51 HG13 -0.79 -0.04 -0.01 -0.04 1.21 0.33 2dvsC1 ILE 51 HG23 -0.14 -0.02 -0.25 -0.04 0.93 0.48 2dvsC1 ILE 51 HD13 -0.07 0.04 -0.05 -0.04 0.88 0.76 2dvsC1 LYS 52 H -0.05 0.16 0.13 -0.55 8.42 8.10 2dvsC1 LYS 52 HA -0.00 0.21 0.47 -0.75 4.32 4.25 2dvsC1 LYS 52 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 2dvsC1 LYS 52 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 2dvsC1 LYS 52 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 2dvsC1 LYS 52 HG3 -0.00 -0.06 -0.02 -0.04 1.46 1.33 2dvsC1 LYS 52 HD2 -0.02 -0.01 -0.82 -0.04 1.69 0.80 2dvsC1 LYS 52 HD3 -0.01 0.18 -0.34 -0.04 1.68 1.47 2dvsC1 LYS 52 HE2 0.00 -0.09 -0.03 -0.04 2.99 2.83 2dvsC1 LYS 52 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2dvsC1 GLN 53 H -0.02 0.04 -0.17 -0.55 8.47 7.78 2dvsC1 GLN 53 HA 0.01 0.21 0.84 -0.75 4.36 4.67 2dvsC1 GLN 53 HB2 0.00 -0.10 0.08 -0.04 2.15 2.09 2dvsC1 GLN 53 HB3 0.00 0.05 0.17 -0.04 2.02 2.21 2dvsC1 GLN 53 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 2dvsC1 GLN 53 HG3 0.01 0.08 -0.09 -0.04 2.39 2.34 2dvsC1 GLN 53 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.88 2dvsC1 GLN 53 HE22 0.01 -0.00 -0.13 -0.04 7.69 7.53 2dvsC1 PRO 54 HA 0.09 0.10 0.32 -0.51 4.44 4.45 2dvsC1 PRO 54 HB2 0.09 0.02 0.05 -0.04 2.28 2.40 2dvsC1 PRO 54 HB3 0.19 -0.01 0.08 -0.04 2.02 2.23 2dvsC1 PRO 54 HG2 0.24 0.00 0.01 -0.04 2.03 2.24 2dvsC1 PRO 54 HG3 0.27 0.06 -0.07 -0.04 2.03 2.24 2dvsC1 PRO 54 HD2 0.05 0.09 0.08 -0.04 3.68 3.86 2dvsC1 PRO 54 HD3 0.07 0.25 -0.34 -0.04 3.65 3.59 2dvsC1 ASP 56 HA -0.02 0.09 0.10 -0.75 4.63 4.05 2dvsC1 ASP 56 HB2 0.03 0.29 -0.35 -0.04 2.71 2.64 2dvsC1 ASP 56 HB3 -0.00 -0.14 -0.22 -0.04 2.70 2.29 2dvsC1 GLY 58 HA2 0.17 -0.07 0.36 -0.51 4.01 3.96 2dvsC1 GLY 58 HA3 0.19 0.13 0.25 -0.51 4.01 4.07 2dvsC1 THR 59 H -0.01 0.29 -0.65 -0.55 8.28 7.36 2dvsC1 THR 59 HA -0.10 -0.02 0.54 -0.75 4.39 4.06 2dvsC1 THR 59 HB -0.09 0.33 0.17 -0.04 4.32 4.69 2dvsC1 THR 59 HG23 -0.16 -0.03 -0.08 -0.04 1.22 0.92 2dvsC1 ILE 60 H -0.12 0.64 0.19 -0.55 8.25 8.41 2dvsC1 ILE 60 HA -0.02 0.00 0.46 -0.75 4.18 3.87 2dvsC1 ILE 60 HB -0.33 0.03 -0.06 -0.04 1.89 1.49 2dvsC1 ILE 60 HG12 -0.19 -0.09 -0.01 -0.04 1.49 1.16 2dvsC1 ILE 60 HG13 -0.25 0.37 0.08 -0.04 1.21 1.37 2dvsC1 ILE 60 HG23 -0.40 -0.02 -0.12 -0.04 0.93 0.34 2dvsC1 ILE 60 HD13 -0.88 0.03 -0.21 -0.04 0.88 -0.22 2dvsC1 LYS 61 H -0.11 0.24 -0.32 -0.55 8.42 7.67 2dvsC1 LYS 61 HA -0.17 0.04 0.40 -0.75 4.32 3.84 2dvsC1 LYS 61 HB2 -0.32 0.03 0.05 -0.04 1.87 1.60 2dvsC1 LYS 61 HB3 -0.37 0.13 0.10 -0.04 1.79 1.61 2dvsC1 LYS 61 HG2 -0.36 -0.03 -0.17 -0.04 1.46 0.86 2dvsC1 LYS 61 HG3 -0.28 -0.02 0.02 -0.04 1.46 1.15 2dvsC1 LYS 61 HD2 -0.78 0.01 -0.01 -0.04 1.69 0.86 2dvsC1 LYS 61 HD3 -1.49 0.03 0.00 -0.04 1.68 0.19 2dvsC1 LYS 61 HE2 -1.95 0.01 0.00 -0.04 2.99 1.02 2dvsC1 LYS 61 HE3 -0.83 0.03 0.00 -0.04 2.99 2.16 2dvsC1 ARG 62 H -0.15 0.60 -0.10 -0.55 8.46 8.26 2dvsC1 ARG 62 HA -0.13 -0.02 0.42 -0.75 4.34 3.86 2dvsC1 ARG 62 HB2 -0.11 0.13 0.17 -0.04 1.90 2.05 2dvsC1 ARG 62 HB3 -0.13 0.11 0.16 -0.04 1.80 1.90 2dvsC1 ARG 62 HG2 -0.10 -0.04 -0.06 -0.04 1.67 1.43 2dvsC1 ARG 62 HG3 -0.08 -0.04 0.04 -0.04 1.67 1.55 2dvsC1 ARG 62 HD2 -0.06 -0.05 -0.02 -0.04 3.22 3.05 2dvsC1 ARG 62 HD3 -0.07 0.04 -0.02 -0.04 3.22 3.14 2dvsC1 ARG 63 H -0.17 0.59 -0.26 -0.55 8.46 8.07 2dvsC1 ARG 63 HA -0.19 0.00 0.44 -0.75 4.34 3.84 2dvsC1 ARG 63 HB2 -0.22 0.17 0.19 -0.04 1.90 2.00 2dvsC1 ARG 63 HB3 -0.74 -0.16 -0.04 -0.04 1.80 0.82 2dvsC1 ARG 63 HG2 -1.02 -0.08 -0.00 -0.04 1.67 0.52 2dvsC1 ARG 63 HG3 -0.43 0.08 0.02 -0.04 1.67 1.30 2dvsC1 ARG 63 HD2 -0.30 0.05 -0.17 -0.04 3.22 2.77 2dvsC1 ARG 63 HD3 -0.79 -0.07 -0.08 -0.04 3.22 2.25 2dvsC1 LEU 64 H -0.07 0.66 -0.07 -0.55 8.37 8.35 2dvsC1 LEU 64 HA 0.07 -0.07 0.55 -0.75 4.35 4.15 2dvsC1 LEU 64 HB2 -0.45 0.15 0.16 -0.04 1.64 1.46 2dvsC1 LEU 64 HB3 -0.40 -0.06 0.04 -0.04 1.64 1.18 2dvsC1 LEU 64 HG 0.25 0.07 0.04 -0.04 1.64 1.96 2dvsC1 LEU 64 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 2dvsC1 LEU 64 HD23 0.19 -0.03 -0.01 -0.04 0.89 1.00 2dvsC1 GLU 65 H -0.22 0.59 -0.13 -0.55 8.60 8.30 2dvsC1 GLU 65 HA -0.01 0.00 0.34 -0.75 4.29 3.87 2dvsC1 GLU 65 HB2 -0.09 0.08 0.14 -0.04 2.09 2.18 2dvsC1 GLU 65 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 2dvsC1 GLU 65 HG2 0.07 -0.06 0.02 -0.04 2.34 2.33 2dvsC1 GLU 65 HG3 -0.22 0.17 0.07 -0.04 2.34 2.32 2dvsC1 ASN 66 H -0.06 0.34 -0.41 -0.55 8.53 7.86 2dvsC1 ASN 66 HA 0.00 0.16 0.81 -0.75 4.76 4.98 2dvsC1 ASN 66 HB2 -0.03 0.08 0.10 -0.04 2.88 2.99 2dvsC1 ASN 66 HB3 0.01 -0.06 0.15 -0.04 2.79 2.84 2dvsC1 ASN 66 HD21 -0.05 -0.10 -0.02 -0.04 7.03 6.83 2dvsC1 ASN 66 HD22 -0.07 0.27 0.03 -0.04 7.74 7.93 2dvsC1 ASN 67 H 0.02 0.41 -0.37 -0.55 8.53 8.05 2dvsC1 ASN 67 HA 0.07 -0.00 0.31 -0.75 4.76 4.38 2dvsC1 ASN 67 HB2 0.04 0.10 0.03 -0.04 2.88 3.00 2dvsC1 ASN 67 HB3 0.04 -0.04 0.15 -0.04 2.79 2.90 2dvsC1 ASN 67 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.92 2dvsC1 ASN 67 HD22 0.03 0.02 -0.16 -0.04 7.74 7.59 2dvsC1 TYR 68 H 0.06 0.44 -0.23 -0.55 8.29 8.01 2dvsC1 TYR 68 HA -0.06 0.06 0.42 -0.75 4.56 4.23 2dvsC1 TYR 68 HB2 -0.18 0.02 0.06 -0.04 3.06 2.91 2dvsC1 TYR 68 HB3 -0.43 -0.01 0.10 -0.04 2.98 2.60 2dvsC1 TYR 68 HD2 -0.71 -0.01 -0.12 -0.04 7.15 6.26 2dvsC1 TYR 68 HE2 -0.09 -0.01 -0.07 -0.04 6.85 6.64 2dvsC1 TYR 69 H 0.07 0.08 -0.27 -0.55 8.29 7.63 2dvsC1 TYR 69 HA -0.02 0.02 0.20 -0.75 4.56 4.00 2dvsC1 TYR 69 HB2 0.10 0.01 -0.05 -0.04 3.06 3.09 2dvsC1 TYR 69 HB3 0.12 -0.05 -0.07 -0.04 2.98 2.93 2dvsC1 TYR 69 HD2 0.14 -0.02 -0.12 -0.04 7.15 7.11 2dvsC1 TYR 69 HE2 0.10 0.11 -0.12 -0.04 6.85 6.89 2dvsC1 TRP 70 H 0.33 0.08 0.19 -0.55 7.97 8.02 2dvsC1 TRP 70 HA -0.02 0.17 0.59 -0.75 4.62 4.61 2dvsC1 TRP 70 HB2 -0.07 0.07 0.16 -0.04 3.23 3.35 2dvsC1 TRP 70 HB3 0.01 -0.08 0.10 -0.04 3.23 3.22 2dvsC1 TRP 70 HD1 0.00 -0.05 -0.04 -0.04 7.22 7.09 2dvsC1 TRP 70 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.14 2dvsC1 TRP 70 HE3 -0.07 0.11 0.02 -0.04 7.59 7.61 2dvsC1 TRP 70 HZ2 -0.01 -0.03 0.02 -0.04 7.44 7.38 2dvsC1 TRP 70 HZ3 -0.04 0.03 0.02 -0.04 7.13 7.10 2dvsC1 TRP 70 HH2 -0.02 -0.02 0.02 -0.04 7.19 7.13 2dvsC1 ALA 71 H 0.25 0.14 0.05 -0.55 8.40 8.29 2dvsC1 ALA 71 HA 0.02 0.17 0.49 -0.75 4.34 4.26 2dvsC1 ALA 71 HB3 0.06 0.04 -0.01 -0.04 1.41 1.45 2dvsC1 ALA 72 H 0.03 0.18 0.13 -0.55 8.40 8.20 2dvsC1 ALA 72 HA 0.02 0.09 0.30 -0.75 4.34 3.99 2dvsC1 ALA 72 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2dvsC1 SER 73 H 0.05 0.01 -0.23 -0.55 8.46 7.75 2dvsC1 SER 73 HA 0.06 0.13 0.28 -0.75 4.49 4.21 2dvsC1 SER 73 HB2 0.06 0.08 0.04 -0.04 3.95 4.10 2dvsC1 SER 73 HB3 0.05 -0.04 0.07 -0.04 3.93 3.98 2dvsC1 GLU 74 H 0.08 0.07 -0.29 -0.55 8.60 7.91 2dvsC1 GLU 74 HA 0.10 0.07 0.38 -0.75 4.29 4.10 2dvsC1 GLU 74 HB2 0.20 -0.03 0.17 -0.04 2.09 2.39 2dvsC1 GLU 74 HB3 0.36 0.04 -0.10 -0.04 1.99 2.25 2dvsC1 GLU 74 HG2 0.22 0.07 0.02 -0.04 2.34 2.61 2dvsC1 GLU 74 HG3 0.15 -0.01 0.03 -0.04 2.34 2.47 2dvsC1 CYS 75 H -0.27 0.20 -0.20 -0.55 8.50 7.69 2dvsC1 CYS 75 HA -0.83 0.04 0.32 -0.75 4.58 3.36 2dvsC1 CYS 75 HB2 -1.28 -0.07 0.05 -0.04 2.97 1.63 2dvsC1 CYS 75 HB3 -0.22 0.16 0.15 -0.04 2.97 3.02 2dvsC1 GLN 77 HA 0.11 -0.13 0.36 -0.75 4.36 3.94 2dvsC1 GLN 77 HB2 0.08 0.24 0.21 -0.04 2.15 2.64 2dvsC1 GLN 77 HB3 0.08 0.05 -0.03 -0.04 2.02 2.08 2dvsC1 GLN 77 HG2 0.07 -0.06 -0.00 -0.04 2.40 2.37 2dvsC1 GLN 77 HG3 0.07 -0.02 0.01 -0.04 2.39 2.40 2dvsC1 GLN 77 HE21 0.07 -0.03 0.01 -0.04 6.97 6.98 2dvsC1 GLN 77 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.68 2dvsC1 ASP 78 H 0.03 0.47 -0.87 -0.55 8.40 7.48 2dvsC1 ASP 78 HA -0.02 0.01 0.57 -0.75 4.63 4.44 2dvsC1 ASP 78 HB2 -0.05 0.08 0.18 -0.04 2.71 2.88 2dvsC1 ASP 78 HB3 -0.12 -0.01 -0.02 -0.04 2.70 2.51 2dvsC1 PHE 79 H 0.01 0.49 0.18 -0.55 8.34 8.47 2dvsC1 PHE 79 HA -0.50 0.07 0.52 -0.75 4.62 3.96 2dvsC1 PHE 79 HB2 -0.55 -0.00 0.01 -0.04 3.15 2.56 2dvsC1 PHE 79 HB3 -1.09 -0.01 -0.11 -0.04 3.06 1.81 2dvsC1 PHE 79 HD2 -0.30 0.05 0.01 -0.04 7.28 6.99 2dvsC1 PHE 79 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 2dvsC1 PHE 79 HZ 0.09 0.01 -0.06 -0.04 7.32 7.32 2dvsC1 ASN 80 H 0.05 0.10 -0.30 -0.55 8.53 7.83 2dvsC1 ASN 80 HA 0.21 0.00 0.32 -0.75 4.76 4.54 2dvsC1 ASN 80 HB2 0.20 -0.04 0.06 -0.04 2.88 3.07 2dvsC1 ASN 80 HB3 0.11 0.15 0.13 -0.04 2.79 3.13 2dvsC1 ASN 80 HD21 0.10 -0.07 -0.09 -0.04 7.03 6.93 2dvsC1 ASN 80 HD22 0.08 0.07 -0.11 -0.04 7.74 7.74 2dvsC1 THR 81 H -0.01 0.57 -0.15 -0.55 8.28 8.15 2dvsC1 THR 81 HA 0.01 -0.09 0.29 -0.75 4.39 3.86 2dvsC1 THR 81 HB -0.04 0.21 0.16 -0.04 4.32 4.61 2dvsC1 THR 81 HG23 -0.01 -0.04 0.12 -0.04 1.22 1.25 2dvsC1 PHE 83 HA -0.45 -0.09 0.37 -0.75 4.62 3.69 2dvsC1 PHE 83 HB2 -0.10 0.05 0.09 -0.04 3.15 3.14 2dvsC1 PHE 83 HB3 -0.32 -0.09 -0.05 -0.04 3.06 2.56 2dvsC1 PHE 83 HD2 -0.36 -0.06 -0.02 -0.04 7.28 6.80 2dvsC1 PHE 83 HE2 -0.58 -0.04 -0.04 -0.04 7.38 6.68 2dvsC1 PHE 83 HZ -0.15 -0.02 -0.14 -0.04 7.32 6.97 2dvsC1 THR 84 H 0.05 0.83 -0.43 -0.55 8.28 8.18 2dvsC1 THR 84 HA 0.23 -0.07 0.42 -0.75 4.39 4.21 2dvsC1 THR 84 HB 0.05 0.14 0.13 -0.04 4.32 4.60 2dvsC1 THR 84 HG23 0.09 -0.04 -0.07 -0.04 1.22 1.16 2dvsC1 ASN 85 H -0.02 0.80 0.25 -0.55 8.53 9.01 2dvsC1 ASN 85 HA 0.01 -0.03 0.43 -0.75 4.76 4.42 2dvsC1 ASN 85 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 2dvsC1 ASN 85 HB3 0.06 -0.11 -0.02 -0.04 2.79 2.68 2dvsC1 ASN 85 HD21 0.00 0.61 0.23 -0.04 7.03 7.83 2dvsC1 ASN 85 HD22 0.03 -0.12 0.06 -0.04 7.74 7.67 2dvsC1 CYS 86 H -0.04 0.24 -0.30 -0.55 8.50 7.85 2dvsC1 CYS 86 HA 0.14 -0.06 0.33 -0.75 4.58 4.24 2dvsC1 CYS 86 HB2 0.18 -0.01 0.08 -0.04 2.97 3.18 2dvsC1 CYS 86 HB3 -0.23 0.27 0.19 -0.04 2.97 3.16 2dvsC1 TYR 87 H -0.30 0.56 -0.02 -0.55 8.29 7.99 2dvsC1 TYR 87 HA 0.05 -0.02 0.27 -0.75 4.56 4.10 2dvsC1 TYR 87 HB2 0.05 0.05 0.11 -0.04 3.06 3.23 2dvsC1 TYR 87 HB3 0.03 -0.07 -0.01 -0.04 2.98 2.88 2dvsC1 TYR 87 HD2 0.04 -0.05 -0.08 -0.04 7.15 7.03 2dvsC1 TYR 87 HE2 -0.00 0.03 -0.11 -0.04 6.85 6.72 2dvsC1 ILE 88 H 0.14 0.67 -0.14 -0.55 8.25 8.37 2dvsC1 ILE 88 HA 0.08 -0.03 0.38 -0.75 4.18 3.86 2dvsC1 ILE 88 HB 0.07 0.08 0.14 -0.04 1.89 2.13 2dvsC1 ILE 88 HG12 0.06 -0.08 0.02 -0.04 1.49 1.45 2dvsC1 ILE 88 HG13 0.11 0.06 0.05 -0.04 1.21 1.39 2dvsC1 ILE 88 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.74 2dvsC1 ILE 88 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 2dvsC1 TYR 89 H 0.17 0.56 -0.10 -0.55 8.29 8.37 2dvsC1 TYR 89 HA -0.01 0.01 0.36 -0.75 4.56 4.16 2dvsC1 TYR 89 HB2 -0.08 -0.04 0.06 -0.04 3.06 2.96 2dvsC1 TYR 89 HB3 0.09 0.04 0.09 -0.04 2.98 3.16 2dvsC1 TYR 89 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 2dvsC1 TYR 89 HE2 0.05 -0.05 -0.13 -0.04 6.85 6.68 2dvsC1 ASN 90 H 0.13 0.63 0.05 -0.55 8.53 8.80 2dvsC1 ASN 90 HA -0.09 -0.05 0.37 -0.75 4.76 4.23 2dvsC1 ASN 90 HB2 0.09 0.19 0.02 -0.04 2.88 3.13 2dvsC1 ASN 90 HB3 0.04 -0.15 0.10 -0.04 2.79 2.75 2dvsC1 ASN 90 HD21 0.23 -0.06 0.00 -0.04 7.03 7.17 2dvsC1 ASN 90 HD22 0.25 0.28 0.20 -0.04 7.74 8.44 2dvsC1 LYS 91 H -0.04 -0.02 0.19 -0.55 8.42 7.99 2dvsC1 LYS 91 HA -0.04 0.24 0.67 -0.75 4.32 4.43 2dvsC1 LYS 91 HB2 -0.03 -0.02 0.21 -0.04 1.87 1.99 2dvsC1 LYS 91 HB3 -0.01 -0.24 0.05 -0.04 1.79 1.54 2dvsC1 LYS 91 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 2dvsC1 LYS 91 HG3 -0.03 0.06 0.12 -0.04 1.46 1.57 2dvsC1 LYS 91 HD2 -0.07 -0.03 0.06 -0.04 1.69 1.61 2dvsC1 LYS 91 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.60 2dvsC1 LYS 91 HE2 -0.07 0.01 0.02 -0.04 2.99 2.90 2dvsC1 LYS 91 HE3 -0.12 0.06 -0.30 -0.04 2.99 2.59 2dvsC1 PRO 92 HA 0.02 0.15 0.41 -0.51 4.44 4.51 2dvsC1 PRO 92 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 2dvsC1 PRO 92 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2dvsC1 PRO 92 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2dvsC1 PRO 92 HG3 -0.00 0.15 0.10 -0.04 2.03 2.24 2dvsC1 PRO 92 HD2 -0.02 -0.00 0.23 -0.04 3.68 3.85 2dvsC1 PRO 92 HD3 -0.02 0.29 0.27 -0.04 3.65 4.15 2dvsC1 THR 93 H -0.00 -0.02 -0.45 -0.55 8.28 7.26 2dvsC1 THR 93 HA 0.00 0.21 0.62 -0.75 4.39 4.47 2dvsC1 THR 93 HB 0.00 -0.01 0.03 -0.04 4.32 4.30 2dvsC1 THR 93 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 2dvsC1 ASP 94 H 0.01 0.28 -0.14 -0.55 8.40 8.00 2dvsC1 ASP 94 HA 0.01 0.01 0.50 -0.75 4.63 4.38 2dvsC1 ASP 94 HB2 0.01 -0.02 0.20 -0.04 2.71 2.85 2dvsC1 ASP 94 HB3 0.02 0.07 0.11 -0.04 2.70 2.86 2dvsC1 ASP 95 H 0.00 0.14 0.22 -0.55 8.40 8.22 2dvsC1 ASP 95 HA -0.03 0.12 0.51 -0.75 4.63 4.48 2dvsC1 ASP 95 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 2dvsC1 ASP 95 HB3 -0.06 0.03 0.03 -0.04 2.70 2.66 2dvsC1 ILE 96 H -0.04 -0.00 -0.25 -0.55 8.25 7.41 2dvsC1 ILE 96 HA -0.16 0.11 0.43 -0.75 4.18 3.80 2dvsC1 ILE 96 HB -0.16 -0.06 0.09 -0.04 1.89 1.72 2dvsC1 ILE 96 HG12 0.01 0.09 -0.03 -0.04 1.49 1.52 2dvsC1 ILE 96 HG13 -0.54 0.00 0.06 -0.04 1.21 0.70 2dvsC1 ILE 96 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.81 2dvsC1 ILE 96 HD13 -0.25 0.01 -0.01 -0.04 0.88 0.58 2dvsC1 VAL 97 H 0.02 0.21 -0.43 -0.55 8.24 7.49 2dvsC1 VAL 97 HA 0.15 0.05 0.29 -0.75 4.13 3.86 2dvsC1 VAL 97 HB 0.05 0.21 0.03 -0.04 2.12 2.38 2dvsC1 VAL 97 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.93 2dvsC1 VAL 97 HG23 0.11 -0.02 -0.16 -0.04 0.95 0.84 2dvsC1 LEU 98 H -0.01 0.19 -0.22 -0.55 8.37 7.78 2dvsC1 LEU 98 HA -0.00 -0.01 0.22 -0.75 4.35 3.81 2dvsC1 LEU 98 HB2 -0.06 0.06 0.16 -0.04 1.64 1.76 2dvsC1 LEU 98 HB3 -0.14 -0.00 0.14 -0.04 1.64 1.60 2dvsC1 LEU 98 HG -0.01 -0.03 0.06 -0.04 1.64 1.61 2dvsC1 LEU 98 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2dvsC1 LEU 98 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.87 2dvsC1 ALA 100 HA -0.19 -0.08 0.36 -0.75 4.34 3.67 2dvsC1 ALA 100 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 2dvsC1 GLN 101 H 0.10 0.70 -0.58 -0.55 8.47 8.14 2dvsC1 GLN 101 HA 0.01 -0.02 0.41 -0.75 4.36 4.00 2dvsC1 GLN 101 HB2 0.01 0.13 0.16 -0.04 2.15 2.41 2dvsC1 GLN 101 HB3 -0.03 -0.10 -0.00 -0.04 2.02 1.85 2dvsC1 GLN 101 HG2 -0.13 -0.07 0.00 -0.04 2.40 2.16 2dvsC1 GLN 101 HG3 0.11 0.19 -0.02 -0.04 2.39 2.64 2dvsC1 GLN 101 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.80 2dvsC1 GLN 101 HE22 -0.11 -0.03 -0.03 -0.04 7.69 7.48 2dvsC1 THR 102 H 0.01 0.75 0.29 -0.55 8.28 8.79 2dvsC1 THR 102 HA 0.02 0.00 0.55 -0.75 4.39 4.21 2dvsC1 THR 102 HB 0.32 0.03 0.01 -0.04 4.32 4.63 2dvsC1 THR 102 HG23 0.17 -0.03 -0.07 -0.04 1.22 1.25 2dvsC1 LEU 103 H -0.08 0.25 -0.20 -0.55 8.37 7.80 2dvsC1 LEU 103 HA -0.15 -0.01 0.43 -0.75 4.35 3.87 2dvsC1 LEU 103 HB2 -0.11 0.17 0.10 -0.04 1.64 1.76 2dvsC1 LEU 103 HB3 0.11 -0.01 0.01 -0.04 1.64 1.70 2dvsC1 LEU 103 HG 0.05 -0.07 -0.07 -0.04 1.64 1.50 2dvsC1 LEU 103 HD13 0.08 0.06 -0.14 -0.04 0.93 0.90 2dvsC1 LEU 103 HD23 -0.13 -0.04 -0.08 -0.04 0.89 0.60 2dvsC1 GLU 104 H -0.51 0.73 -0.11 -0.55 8.60 8.17 2dvsC1 GLU 104 HA -0.57 0.02 0.36 -0.75 4.29 3.34 2dvsC1 GLU 104 HB2 -1.34 0.14 0.09 -0.04 2.09 0.94 2dvsC1 GLU 104 HB3 -0.31 0.04 0.09 -0.04 1.99 1.76 2dvsC1 GLU 104 HG2 -0.02 -0.08 -0.10 -0.04 2.34 2.11 2dvsC1 GLU 104 HG3 -0.13 -0.02 0.02 -0.04 2.34 2.17 2dvsC1 LYS 105 H -0.13 0.58 -0.16 -0.55 8.42 8.16 2dvsC1 LYS 105 HA -0.04 -0.01 0.51 -0.75 4.32 4.03 2dvsC1 LYS 105 HB2 -0.03 0.17 0.19 -0.04 1.87 2.15 2dvsC1 LYS 105 HB3 -0.02 -0.08 0.01 -0.04 1.79 1.66 2dvsC1 LYS 105 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.36 2dvsC1 LYS 105 HG3 -0.05 0.15 0.08 -0.04 1.46 1.60 2dvsC1 LYS 105 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2dvsC1 LYS 105 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 2dvsC1 LYS 105 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2dvsC1 LYS 105 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2dvsC1 ILE 106 H -0.04 0.45 -0.14 -0.55 8.25 7.97 2dvsC1 ILE 106 HA -0.01 -0.01 0.47 -0.75 4.18 3.88 2dvsC1 ILE 106 HB -0.02 0.14 0.17 -0.04 1.89 2.14 2dvsC1 ILE 106 HG12 0.03 -0.05 0.03 -0.04 1.49 1.45 2dvsC1 ILE 106 HG13 -0.01 0.00 0.06 -0.04 1.21 1.23 2dvsC1 ILE 106 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 2dvsC1 ILE 106 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 2dvsC1 PHE 107 H 0.09 0.73 -0.09 -0.55 8.34 8.51 2dvsC1 PHE 107 HA -0.14 -0.02 0.41 -0.75 4.62 4.12 2dvsC1 PHE 107 HB2 -0.10 0.01 0.10 -0.04 3.15 3.12 2dvsC1 PHE 107 HB3 -0.10 0.14 0.22 -0.04 3.06 3.28 2dvsC1 PHE 107 HD2 -0.33 0.03 -0.00 -0.04 7.28 6.94 2dvsC1 PHE 107 HE2 -0.15 -0.02 -0.07 -0.04 7.38 7.10 2dvsC1 PHE 107 HZ 0.07 0.02 -0.14 -0.04 7.32 7.22 2dvsC1 LEU 108 H -0.02 0.58 -0.18 -0.55 8.37 8.20 2dvsC1 LEU 108 HA -0.42 0.00 0.42 -0.75 4.35 3.60 2dvsC1 LEU 108 HB2 -0.05 0.08 0.13 -0.04 1.64 1.76 2dvsC1 LEU 108 HB3 -0.08 -0.06 -0.03 -0.04 1.64 1.42 2dvsC1 LEU 108 HG 0.09 0.14 0.04 -0.04 1.64 1.87 2dvsC1 LEU 108 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2dvsC1 LEU 108 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 2dvsC1 GLN 109 H -0.06 0.65 -0.01 -0.55 8.47 8.50 2dvsC1 GLN 109 HA -0.04 -0.03 0.48 -0.75 4.36 4.02 2dvsC1 GLN 109 HB2 -0.03 0.09 0.17 -0.04 2.15 2.35 2dvsC1 GLN 109 HB3 -0.02 0.10 0.15 -0.04 2.02 2.21 2dvsC1 GLN 109 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.31 2dvsC1 GLN 109 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.31 2dvsC1 GLN 109 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.87 2dvsC1 GLN 109 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2dvsC1 LYS 110 H -0.08 0.62 -0.30 -0.55 8.42 8.10 2dvsC1 LYS 110 HA 0.05 0.02 0.35 -0.75 4.32 3.99 2dvsC1 LYS 110 HB2 -0.06 0.12 0.11 -0.04 1.87 1.99 2dvsC1 LYS 110 HB3 0.01 -0.08 -0.04 -0.04 1.79 1.64 2dvsC1 LYS 110 HG2 -0.01 0.10 0.00 -0.04 1.46 1.52 2dvsC1 LYS 110 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.34 2dvsC1 LYS 110 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.62 2dvsC1 LYS 110 HD3 0.03 -0.04 -0.13 -0.04 1.68 1.50 2dvsC1 LYS 110 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2dvsC1 LYS 110 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 2dvsC1 VAL 111 H -0.25 0.65 0.04 -0.55 8.24 8.13 2dvsC1 VAL 111 HA -0.04 -0.04 0.40 -0.75 4.13 3.68 2dvsC1 VAL 111 HB -0.38 0.09 0.15 -0.04 2.12 1.93 2dvsC1 VAL 111 HG13 -0.15 -0.03 -0.12 -0.04 0.97 0.63 2dvsC1 VAL 111 HG23 -0.71 0.03 0.01 -0.04 0.95 0.24 2dvsC1 ALA 112 H -0.09 0.46 -0.47 -0.55 8.40 7.75 2dvsC1 ALA 112 HA -0.07 -0.02 0.41 -0.75 4.34 3.91 2dvsC1 ALA 112 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 2dvsC1 SER 113 H -0.02 0.45 -0.36 -0.55 8.46 7.98 2dvsC1 SER 113 HA -0.08 0.14 0.71 -0.75 4.49 4.51 2dvsC1 SER 113 HB2 0.08 0.08 0.11 -0.04 3.95 4.18 2dvsC1 SER 113 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 2dvsC1 PRO 115 HA -0.15 0.04 0.13 -0.51 4.44 3.95 2dvsC1 PRO 115 HB2 -0.08 -0.22 -0.03 -0.04 2.28 1.91 2dvsC1 PRO 115 HB3 -0.07 0.01 0.01 -0.04 2.02 1.93 2dvsC1 PRO 115 HG2 -0.05 -0.02 -0.12 -0.04 2.03 1.80 2dvsC1 PRO 115 HG3 -0.15 0.07 0.08 -0.04 2.03 1.99 2dvsC1 PRO 115 HD2 -0.26 -0.15 -0.00 -0.04 3.68 3.22 2dvsC1 PRO 115 HD3 -1.06 0.09 -0.43 -0.04 3.65 2.21 2dvsC1 GLN 116 H -0.09 0.07 0.03 -0.55 8.47 7.92 2dvsC1 GLN 116 HA -0.05 -0.02 0.22 -0.75 4.36 3.76 2dvsC1 GLN 116 HB2 -0.06 0.33 0.32 -0.04 2.15 2.70 2dvsC1 GLN 116 HB3 -0.04 -0.05 0.12 -0.04 2.02 2.01 2dvsC1 GLN 116 HG2 -0.08 -0.02 -0.20 -0.04 2.40 2.06 2dvsC1 GLN 116 HG3 -0.06 0.07 -0.10 -0.04 2.39 2.26 2dvsC1 GLN 116 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.86 2dvsC1 GLN 116 HE22 -0.05 0.11 -0.02 -0.04 7.69 7.69