============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 17 1.040 9.819 1.649 -2.518 -99.200 -91.000 TRP6 17 1.020 7.760 2.482 -1.721 -99.200 -91.000 TYR 25 0.840 4.315 1.546 9.572 -99.200 -91.000 TRP 37 1.040 -0.544 -4.594 -0.681 -99.200 -91.000 TRP6 37 1.020 0.561 -2.522 -0.448 -99.200 -91.000 HIS 48 0.900 2.508 7.267 10.387 -99.200 -91.000 TYR 50 0.840 8.237 7.233 1.813 -99.200 -91.000 PHE 57 1.000 -0.523 1.384 11.098 -99.200 -91.000 PHE 73 1.000 -8.500 1.794 -1.669 -99.200 -91.000 TYR 105 0.840 -4.290 2.013 -5.803 -99.200 -91.000 PHE 109 1.000 -0.709 4.851 -2.883 -99.200 -91.000 TYR 110 0.840 8.912 2.204 -7.211 -99.200 -91.000 PHE 113 1.000 5.077 8.604 -0.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d88A6 GLY 1 HA2 0.00 -0.07 0.21 -0.51 4.01 3.64 2d88A6 GLY 1 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 2d88A6 SER 2 H 0.01 0.23 0.15 -0.55 8.46 8.30 2d88A6 SER 2 HA 0.01 0.06 0.49 -0.75 4.49 4.29 2d88A6 SER 2 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 2d88A6 SER 2 HB3 0.01 0.18 -0.14 -0.04 3.93 3.93 2d88A6 SER 3 H 0.01 0.26 0.17 -0.55 8.46 8.35 2d88A6 SER 3 HA 0.01 0.14 0.80 -0.75 4.49 4.68 2d88A6 SER 3 HB2 0.01 0.07 -0.08 -0.04 3.95 3.90 2d88A6 SER 3 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 2d88A6 GLY 4 H 0.01 0.10 0.09 -0.55 8.43 8.07 2d88A6 GLY 4 HA2 0.01 -0.04 0.39 -0.51 4.01 3.85 2d88A6 GLY 4 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 2d88A6 SER 5 H 0.01 0.04 0.10 -0.55 8.46 8.06 2d88A6 SER 5 HA 0.01 0.17 0.49 -0.75 4.49 4.41 2d88A6 SER 5 HB2 0.01 0.01 0.07 -0.04 3.95 3.99 2d88A6 SER 5 HB3 0.01 -0.09 0.17 -0.04 3.93 3.98 2d88A6 SER 6 H 0.01 0.03 0.10 -0.55 8.46 8.05 2d88A6 SER 6 HA 0.01 0.18 0.82 -0.75 4.49 4.74 2d88A6 SER 6 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 2d88A6 SER 6 HB3 0.01 -0.04 0.13 -0.04 3.93 3.98 2d88A6 GLY 7 H 0.01 0.22 0.19 -0.55 8.43 8.30 2d88A6 GLY 7 HA2 0.01 0.20 0.78 -0.51 4.01 4.49 2d88A6 GLY 7 HA3 0.01 0.03 0.26 -0.51 4.01 3.80 2d88A6 VAL 8 H 0.01 0.15 0.05 -0.55 8.24 7.91 2d88A6 VAL 8 HA 0.01 0.26 0.75 -0.75 4.13 4.40 2d88A6 VAL 8 HB 0.01 0.00 0.04 -0.04 2.12 2.13 2d88A6 VAL 8 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 2d88A6 VAL 8 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2d88A6 ALA 9 H 0.01 0.15 -0.54 -0.55 8.40 7.48 2d88A6 ALA 9 HA 0.02 -0.05 0.34 -0.75 4.34 3.90 2d88A6 ALA 9 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2d88A6 ARG 10 H 0.02 0.13 0.29 -0.55 8.46 8.36 2d88A6 ARG 10 HA 0.02 0.13 0.71 -0.75 4.34 4.45 2d88A6 ARG 10 HB2 0.02 -0.03 0.01 -0.04 1.90 1.86 2d88A6 ARG 10 HB3 0.02 0.14 -0.20 -0.04 1.80 1.72 2d88A6 ARG 10 HG2 0.02 0.07 0.10 -0.04 1.67 1.82 2d88A6 ARG 10 HG3 0.02 -0.13 -0.25 -0.04 1.67 1.27 2d88A6 ARG 10 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2d88A6 ARG 10 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 2d88A6 SER 11 H 0.03 0.22 0.09 -0.55 8.46 8.24 2d88A6 SER 11 HA 0.05 0.10 0.80 -0.75 4.49 4.68 2d88A6 SER 11 HB2 0.05 0.00 -0.01 -0.04 3.95 3.95 2d88A6 SER 11 HB3 0.04 0.05 0.02 -0.04 3.93 4.00 2d88A6 SER 12 H 0.05 0.17 0.14 -0.55 8.46 8.27 2d88A6 SER 12 HA 0.02 0.14 0.42 -0.75 4.49 4.30 2d88A6 SER 12 HB2 0.04 -0.04 0.13 -0.04 3.95 4.04 2d88A6 SER 12 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 2d88A6 LYS 13 H -0.01 0.17 0.15 -0.55 8.42 8.18 2d88A6 LYS 13 HA 0.01 0.13 0.32 -0.75 4.32 4.03 2d88A6 LYS 13 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 2d88A6 LYS 13 HB3 -0.09 -0.09 0.10 -0.04 1.79 1.67 2d88A6 LYS 13 HG2 -0.17 0.02 -0.19 -0.04 1.46 1.08 2d88A6 LYS 13 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 2d88A6 LYS 13 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.69 2d88A6 LYS 13 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 2d88A6 LYS 13 HE2 -0.10 -0.07 -0.02 -0.04 2.99 2.76 2d88A6 LYS 13 HE3 -0.15 0.03 -0.05 -0.04 2.99 2.77 2d88A6 LEU 14 H -0.08 0.03 -0.24 -0.55 8.37 7.53 2d88A6 LEU 14 HA -0.25 0.12 0.32 -0.75 4.35 3.79 2d88A6 LEU 14 HB2 -0.19 0.06 0.04 -0.04 1.64 1.50 2d88A6 LEU 14 HB3 -0.04 -0.12 0.04 -0.04 1.64 1.47 2d88A6 LEU 14 HG 0.09 0.01 -0.41 -0.04 1.64 1.30 2d88A6 LEU 14 HD13 -0.08 0.02 -0.11 -0.04 0.93 0.71 2d88A6 LEU 14 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.75 2d88A6 LEU 15 H 0.07 -0.04 -0.26 -0.55 8.37 7.60 2d88A6 LEU 15 HA 0.25 -0.01 0.21 -0.75 4.35 4.04 2d88A6 LEU 15 HB2 0.13 -0.10 0.04 -0.04 1.64 1.66 2d88A6 LEU 15 HB3 0.09 0.15 0.09 -0.04 1.64 1.92 2d88A6 LEU 15 HG 0.10 0.09 -0.33 -0.04 1.64 1.46 2d88A6 LEU 15 HD13 0.16 -0.01 -0.32 -0.04 0.93 0.72 2d88A6 LEU 15 HD23 0.08 0.00 -0.02 -0.04 0.89 0.91 2d88A6 GLY 16 H 0.10 0.45 -0.26 -0.55 8.43 8.18 2d88A6 GLY 16 HA2 0.09 -0.01 0.27 -0.51 4.01 3.85 2d88A6 GLY 16 HA3 0.11 0.10 0.23 -0.51 4.01 3.94 2d88A6 TRP 17 H 0.31 0.37 -0.17 -0.55 7.97 7.93 2d88A6 TRP 17 HA 0.14 0.03 0.35 -0.75 4.62 4.38 2d88A6 TRP 17 HB2 0.18 0.01 0.12 -0.04 3.23 3.49 2d88A6 TRP 17 HB3 0.18 0.07 0.13 -0.04 3.23 3.58 2d88A6 TRP 17 HD1 0.27 0.01 0.01 -0.04 7.22 7.46 2d88A6 TRP 17 HE1 0.19 0.20 0.01 -0.04 10.20 10.56 2d88A6 TRP 17 HE3 0.29 -0.04 -0.16 -0.04 7.59 7.64 2d88A6 TRP 17 HZ2 0.24 0.22 -0.06 -0.04 7.44 7.80 2d88A6 TRP 17 HZ3 0.32 -0.07 -0.14 -0.04 7.13 7.19 2d88A6 TRP 17 HH2 0.34 0.02 -0.13 -0.04 7.19 7.38 2d88A6 CYS 18 H 0.48 0.45 -0.15 -0.55 8.50 8.74 2d88A6 CYS 18 HA -0.00 0.00 0.42 -0.75 4.58 4.24 2d88A6 CYS 18 HB2 0.33 0.10 0.06 -0.04 2.97 3.42 2d88A6 CYS 18 HB3 0.24 -0.09 -0.04 -0.04 2.97 3.04 2d88A6 GLN 19 H 0.10 0.63 -0.09 -0.55 8.47 8.57 2d88A6 GLN 19 HA -0.04 -0.09 0.36 -0.75 4.36 3.84 2d88A6 GLN 19 HB2 0.04 0.15 0.12 -0.04 2.15 2.41 2d88A6 GLN 19 HB3 0.00 -0.05 0.01 -0.04 2.02 1.94 2d88A6 GLN 19 HG2 0.03 0.03 -0.01 -0.04 2.40 2.41 2d88A6 GLN 19 HG3 0.08 -0.07 -0.35 -0.04 2.39 2.01 2d88A6 GLN 19 HE21 0.04 0.20 0.02 -0.04 6.97 7.18 2d88A6 GLN 19 HE22 0.03 -0.10 0.02 -0.04 7.69 7.59 2d88A6 ARG 20 H -0.05 0.52 -0.32 -0.55 8.46 8.05 2d88A6 ARG 20 HA -0.07 0.05 0.61 -0.75 4.34 4.18 2d88A6 ARG 20 HB2 -0.13 0.11 0.13 -0.04 1.90 1.97 2d88A6 ARG 20 HB3 -0.08 -0.00 0.00 -0.04 1.80 1.68 2d88A6 ARG 20 HG2 -0.01 -0.05 -0.08 -0.04 1.67 1.49 2d88A6 ARG 20 HG3 0.02 0.05 -0.12 -0.04 1.67 1.57 2d88A6 ARG 20 HD2 0.03 -0.08 -0.06 -0.04 3.22 3.07 2d88A6 ARG 20 HD3 0.03 0.02 -0.06 -0.04 3.22 3.18 2d88A6 GLN 21 H -0.36 0.68 0.17 -0.55 8.47 8.41 2d88A6 GLN 21 HA -0.28 0.08 0.43 -0.75 4.36 3.83 2d88A6 GLN 21 HB2 -0.64 -0.12 0.17 -0.04 2.15 1.52 2d88A6 GLN 21 HB3 -0.40 0.00 -0.00 -0.04 2.02 1.58 2d88A6 GLN 21 HG2 -1.94 0.14 0.02 -0.04 2.40 0.58 2d88A6 GLN 21 HG3 -1.67 -0.03 -0.02 -0.04 2.39 0.63 2d88A6 GLN 21 HE21 -0.56 0.01 0.05 -0.04 6.97 6.42 2d88A6 GLN 21 HE22 -0.18 0.01 -0.06 -0.04 7.69 7.42 2d88A6 THR 22 H -0.19 0.55 0.06 -0.55 8.28 8.15 2d88A6 THR 22 HA -0.14 0.01 0.27 -0.75 4.39 3.78 2d88A6 THR 22 HB -0.23 -0.11 0.00 -0.04 4.32 3.94 2d88A6 THR 22 HG23 -0.23 -0.04 -0.04 -0.04 1.22 0.86 2d88A6 ASP 23 H -0.09 0.12 -0.93 -0.55 8.40 6.95 2d88A6 ASP 23 HA -0.04 -0.15 0.39 -0.75 4.63 4.07 2d88A6 ASP 23 HB2 -0.06 0.27 0.28 -0.04 2.71 3.16 2d88A6 ASP 23 HB3 -0.07 0.24 0.20 -0.04 2.70 3.03 2d88A6 GLY 24 H -0.03 0.07 0.22 -0.55 8.43 8.14 2d88A6 GLY 24 HA2 -0.09 -0.07 0.38 -0.51 4.01 3.72 2d88A6 GLY 24 HA3 -0.12 0.26 0.89 -0.51 4.01 4.53 2d88A6 TYR 25 H 0.12 0.49 0.10 -0.55 8.29 8.45 2d88A6 TYR 25 HA -0.24 0.09 0.49 -0.75 4.56 4.14 2d88A6 TYR 25 HB2 -0.21 0.14 0.11 -0.04 3.06 3.06 2d88A6 TYR 25 HB3 -0.31 -0.11 0.08 -0.04 2.98 2.61 2d88A6 TYR 25 HD2 -0.76 0.13 0.01 -0.04 7.15 6.49 2d88A6 TYR 25 HE2 -0.60 0.02 -0.01 -0.04 6.85 6.22 2d88A6 ALA 26 H -0.03 0.15 0.13 -0.55 8.40 8.10 2d88A6 ALA 26 HA -0.02 0.17 0.84 -0.75 4.34 4.58 2d88A6 ALA 26 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2d88A6 GLY 27 H -0.00 0.22 0.11 -0.55 8.43 8.20 2d88A6 GLY 27 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 2d88A6 GLY 27 HA3 0.01 0.06 0.35 -0.51 4.01 3.93 2d88A6 VAL 28 H -0.01 0.14 -0.78 -0.55 8.24 7.03 2d88A6 VAL 28 HA -0.07 0.15 0.80 -0.75 4.13 4.25 2d88A6 VAL 28 HB -0.03 0.02 -0.10 -0.04 2.12 1.97 2d88A6 VAL 28 HG13 -0.24 0.00 -0.12 -0.04 0.97 0.58 2d88A6 VAL 28 HG23 0.01 0.00 -0.26 -0.04 0.95 0.67 2d88A6 ASN 29 H -0.07 0.24 -0.24 -0.55 8.53 7.91 2d88A6 ASN 29 HA -0.08 0.23 0.78 -0.75 4.76 4.94 2d88A6 ASN 29 HB2 -0.04 -0.00 -0.09 -0.04 2.88 2.70 2d88A6 ASN 29 HB3 -0.04 -0.03 0.08 -0.04 2.79 2.75 2d88A6 ASN 29 HD21 -0.03 -0.08 -0.14 -0.04 7.03 6.74 2d88A6 ASN 29 HD22 -0.02 0.04 -0.17 -0.04 7.74 7.54 2d88A6 VAL 30 H -0.12 0.32 -0.03 -0.55 8.24 7.86 2d88A6 VAL 30 HA -0.20 -0.02 0.51 -0.75 4.13 3.67 2d88A6 VAL 30 HB -0.09 0.07 0.00 -0.04 2.12 2.07 2d88A6 VAL 30 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.65 2d88A6 VAL 30 HG23 -0.45 0.03 -0.17 -0.04 0.95 0.32 2d88A6 THR 31 H -0.04 0.12 0.27 -0.55 8.28 8.08 2d88A6 THR 31 HA 0.01 0.23 0.76 -0.75 4.39 4.65 2d88A6 THR 31 HB 0.01 -0.08 0.05 -0.04 4.32 4.25 2d88A6 THR 31 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 2d88A6 ASP 32 H 0.05 0.03 0.18 -0.55 8.40 8.11 2d88A6 ASP 32 HA 0.11 0.29 0.77 -0.75 4.63 5.05 2d88A6 ASP 32 HB2 0.07 0.13 -0.13 -0.04 2.71 2.74 2d88A6 ASP 32 HB3 0.11 -0.29 0.05 -0.04 2.70 2.53 2d88A6 LEU 33 H 0.15 0.23 0.06 -0.55 8.37 8.27 2d88A6 LEU 33 HA 0.60 0.24 0.78 -0.75 4.35 5.21 2d88A6 LEU 33 HB2 0.06 0.02 0.13 -0.04 1.64 1.80 2d88A6 LEU 33 HB3 -0.03 0.06 0.09 -0.04 1.64 1.72 2d88A6 LEU 33 HG 0.18 -0.07 -0.19 -0.04 1.64 1.52 2d88A6 LEU 33 HD13 0.05 -0.01 0.02 -0.04 0.93 0.96 2d88A6 LEU 33 HD23 0.29 0.02 -0.16 -0.04 0.89 0.99 2d88A6 THR 34 H 0.25 -0.06 -0.39 -0.55 8.28 7.53 2d88A6 THR 34 HA 0.10 0.28 0.80 -0.75 4.39 4.81 2d88A6 THR 34 HB 0.07 0.16 -0.03 -0.04 4.32 4.49 2d88A6 THR 34 HG23 0.05 0.03 -0.23 -0.04 1.22 1.03 2d88A6 MET 35 H 0.12 0.12 0.13 -0.55 8.47 8.29 2d88A6 MET 35 HA 0.10 0.26 0.69 -0.75 4.52 4.82 2d88A6 MET 35 HB2 0.05 0.12 0.07 -0.04 2.15 2.35 2d88A6 MET 35 HB3 0.06 0.12 0.12 -0.04 2.03 2.28 2d88A6 MET 35 HG2 0.07 -0.18 0.13 -0.04 2.63 2.61 2d88A6 MET 35 HG3 0.05 0.03 -0.10 -0.04 2.56 2.49 2d88A6 MET 35 HE3 0.02 0.02 -0.02 -0.04 2.10 2.09 2d88A6 SER 36 H 0.14 -0.07 -0.05 -0.55 8.46 7.94 2d88A6 SER 36 HA -0.04 0.16 0.34 -0.75 4.49 4.20 2d88A6 SER 36 HB2 0.05 -0.22 0.20 -0.04 3.95 3.94 2d88A6 SER 36 HB3 -0.14 0.22 -0.00 -0.04 3.93 3.97 2d88A6 TRP 37 H 0.39 -0.03 -0.92 -0.55 7.97 6.86 2d88A6 TRP 37 HA -0.00 0.06 0.71 -0.75 4.62 4.63 2d88A6 TRP 37 HB2 0.05 0.12 -0.16 -0.04 3.23 3.20 2d88A6 TRP 37 HB3 0.02 0.01 -0.10 -0.04 3.23 3.12 2d88A6 TRP 37 HD1 0.03 -0.22 -0.28 -0.04 7.22 6.72 2d88A6 TRP 37 HE1 0.04 0.06 -0.03 -0.04 10.20 10.23 2d88A6 TRP 37 HE3 -0.05 -0.05 -0.05 -0.04 7.59 7.39 2d88A6 TRP 37 HZ2 0.08 0.01 -0.13 -0.04 7.44 7.36 2d88A6 TRP 37 HZ3 -0.12 0.06 -0.11 -0.04 7.13 6.92 2d88A6 TRP 37 HH2 0.10 0.07 -0.11 -0.04 7.19 7.20 2d88A6 LYS 38 H 0.23 0.05 -0.14 -0.55 8.42 8.01 2d88A6 LYS 38 HA 0.14 -0.00 0.24 -0.75 4.32 3.94 2d88A6 LYS 38 HB2 0.09 0.04 0.24 -0.04 1.87 2.20 2d88A6 LYS 38 HB3 0.07 0.10 -0.05 -0.04 1.79 1.87 2d88A6 LYS 38 HG2 0.09 0.02 0.03 -0.04 1.46 1.56 2d88A6 LYS 38 HG3 0.11 0.14 0.15 -0.04 1.46 1.82 2d88A6 LYS 38 HD2 0.06 -0.15 -0.09 -0.04 1.69 1.47 2d88A6 LYS 38 HD3 0.06 -0.07 0.03 -0.04 1.68 1.65 2d88A6 LYS 38 HE2 0.05 0.14 -0.05 -0.04 2.99 3.09 2d88A6 LYS 38 HE3 0.04 0.13 -0.32 -0.04 2.99 2.80 2d88A6 SER 39 H 0.05 0.14 -0.68 -0.55 8.46 7.43 2d88A6 SER 39 HA 0.01 0.07 0.37 -0.75 4.49 4.19 2d88A6 SER 39 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 2d88A6 SER 39 HB3 -0.03 -0.16 0.06 -0.04 3.93 3.76 2d88A6 GLY 40 H -0.00 0.10 -0.11 -0.55 8.43 7.88 2d88A6 GLY 40 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 2d88A6 GLY 40 HA3 -0.05 0.22 0.79 -0.51 4.01 4.46 2d88A6 LEU 41 H -0.07 0.24 -0.17 -0.55 8.37 7.82 2d88A6 LEU 41 HA -0.17 0.08 0.28 -0.75 4.35 3.78 2d88A6 LEU 41 HB2 -0.04 -0.08 0.13 -0.04 1.64 1.61 2d88A6 LEU 41 HB3 0.15 0.08 -0.04 -0.04 1.64 1.79 2d88A6 LEU 41 HG -0.08 0.06 0.02 -0.04 1.64 1.61 2d88A6 LEU 41 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 2d88A6 LEU 41 HD23 -0.28 -0.01 -0.12 -0.04 0.89 0.44 2d88A6 ALA 42 H -0.15 0.15 -0.08 -0.55 8.40 7.77 2d88A6 ALA 42 HA -0.33 0.11 0.28 -0.75 4.34 3.65 2d88A6 ALA 42 HB3 -0.78 0.04 -0.02 -0.04 1.41 0.61 2d88A6 LEU 43 H -0.04 0.08 -0.19 -0.55 8.37 7.67 2d88A6 LEU 43 HA 0.32 0.00 0.31 -0.75 4.35 4.23 2d88A6 LEU 43 HB2 0.39 -0.07 0.05 -0.04 1.64 1.97 2d88A6 LEU 43 HB3 0.02 0.19 0.03 -0.04 1.64 1.84 2d88A6 LEU 43 HG -0.09 0.01 -0.12 -0.04 1.64 1.39 2d88A6 LEU 43 HD13 -0.25 -0.01 0.01 -0.04 0.93 0.63 2d88A6 LEU 43 HD23 -0.27 -0.01 -0.05 -0.04 0.89 0.52 2d88A6 CYS 44 H -0.01 0.58 -0.39 -0.55 8.50 8.13 2d88A6 CYS 44 HA 0.07 -0.04 0.52 -0.75 4.58 4.38 2d88A6 CYS 44 HB2 -0.04 0.16 0.12 -0.04 2.97 3.17 2d88A6 CYS 44 HB3 0.03 -0.11 -0.01 -0.04 2.97 2.84 2d88A6 ALA 45 H -0.04 0.69 0.05 -0.55 8.40 8.55 2d88A6 ALA 45 HA -0.35 -0.02 0.45 -0.75 4.34 3.67 2d88A6 ALA 45 HB3 -1.31 -0.01 0.04 -0.04 1.41 0.08 2d88A6 ILE 46 H 0.01 0.33 -0.51 -0.55 8.25 7.53 2d88A6 ILE 46 HA 0.14 0.12 0.46 -0.75 4.18 4.15 2d88A6 ILE 46 HB 0.16 0.15 0.15 -0.04 1.89 2.31 2d88A6 ILE 46 HG12 0.05 0.14 -0.17 -0.04 1.49 1.47 2d88A6 ILE 46 HG13 0.46 -0.10 -0.09 -0.04 1.21 1.44 2d88A6 ILE 46 HG23 0.55 -0.01 -0.17 -0.04 0.93 1.26 2d88A6 ILE 46 HD13 0.25 0.00 -0.10 -0.04 0.88 1.00 2d88A6 ILE 47 H 0.20 0.30 0.01 -0.55 8.25 8.22 2d88A6 ILE 47 HA 0.32 0.06 0.40 -0.75 4.18 4.21 2d88A6 ILE 47 HB 0.21 0.02 0.13 -0.04 1.89 2.21 2d88A6 ILE 47 HG12 0.46 -0.01 0.04 -0.04 1.49 1.95 2d88A6 ILE 47 HG13 0.34 0.00 0.11 -0.04 1.21 1.62 2d88A6 ILE 47 HG23 0.21 0.02 -0.04 -0.04 0.93 1.08 2d88A6 ILE 47 HD13 0.22 -0.02 0.03 -0.04 0.88 1.08 2d88A6 HIS 48 H 0.26 0.33 -0.23 -0.55 8.41 8.23 2d88A6 HIS 48 HA 0.11 0.19 0.04 -0.75 4.63 4.21 2d88A6 HIS 48 HB2 0.20 0.01 0.07 -0.04 3.26 3.50 2d88A6 HIS 48 HB3 0.22 -0.00 0.05 -0.04 3.20 3.42 2d88A6 HIS 48 HD2 0.16 -0.00 0.27 -0.04 6.97 7.35 2d88A6 HIS 48 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.65 2d88A6 ARG 49 H 0.28 0.25 -0.42 -0.55 8.46 8.02 2d88A6 ARG 49 HA 0.20 -0.04 0.26 -0.75 4.34 4.01 2d88A6 ARG 49 HB2 0.18 0.15 0.15 -0.04 1.90 2.34 2d88A6 ARG 49 HB3 0.17 0.09 0.12 -0.04 1.80 2.14 2d88A6 ARG 49 HG2 -0.19 -0.08 -0.07 -0.04 1.67 1.28 2d88A6 ARG 49 HG3 -0.42 -0.00 -0.33 -0.04 1.67 0.88 2d88A6 ARG 49 HD2 -0.00 -0.10 0.04 -0.04 3.22 3.12 2d88A6 ARG 49 HD3 0.00 0.23 -0.02 -0.04 3.22 3.39 2d88A6 TYR 50 H 0.16 0.21 -0.50 -0.55 8.29 7.61 2d88A6 TYR 50 HA -0.14 0.10 0.69 -0.75 4.56 4.46 2d88A6 TYR 50 HB2 -0.73 0.01 0.12 -0.04 3.06 2.42 2d88A6 TYR 50 HB3 -0.40 -0.05 0.00 -0.04 2.98 2.49 2d88A6 TYR 50 HD2 -0.20 0.09 0.00 -0.04 7.15 7.00 2d88A6 TYR 50 HE2 0.05 -0.05 -0.09 -0.04 6.85 6.72 2d88A6 ARG 51 H 0.03 0.57 0.09 -0.55 8.46 8.59 2d88A6 ARG 51 HA -0.03 0.18 1.01 -0.75 4.34 4.76 2d88A6 ARG 51 HB2 0.09 -0.00 0.23 -0.04 1.90 2.18 2d88A6 ARG 51 HB3 0.04 -0.16 0.11 -0.04 1.80 1.75 2d88A6 ARG 51 HG2 0.05 -0.03 -0.28 -0.04 1.67 1.37 2d88A6 ARG 51 HG3 0.13 -0.03 -0.00 -0.04 1.67 1.73 2d88A6 ARG 51 HD2 0.04 -0.09 0.04 -0.04 3.22 3.17 2d88A6 ARG 51 HD3 0.04 0.19 -0.07 -0.04 3.22 3.35 2d88A6 PRO 52 HA -0.70 0.04 0.50 -0.51 4.44 3.76 2d88A6 PRO 52 HB2 -0.32 -0.05 -0.02 -0.04 2.28 1.84 2d88A6 PRO 52 HB3 -1.22 0.05 0.06 -0.04 2.02 0.88 2d88A6 PRO 52 HG2 -0.13 -0.06 0.05 -0.04 2.03 1.84 2d88A6 PRO 52 HG3 -0.17 0.07 0.04 -0.04 2.03 1.92 2d88A6 PRO 52 HD2 -0.09 0.03 0.25 -0.04 3.68 3.83 2d88A6 PRO 52 HD3 -0.17 0.43 -0.13 -0.04 3.65 3.74 2d88A6 ASP 53 H -0.06 0.11 -0.25 -0.55 8.40 7.66 2d88A6 ASP 53 HA 0.00 0.06 0.33 -0.75 4.63 4.27 2d88A6 ASP 53 HB2 -0.00 0.01 0.05 -0.04 2.71 2.72 2d88A6 ASP 53 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 2d88A6 LEU 54 H 0.03 0.08 -0.27 -0.55 8.37 7.67 2d88A6 LEU 54 HA 0.06 0.02 0.30 -0.75 4.35 3.98 2d88A6 LEU 54 HB2 0.11 0.02 0.07 -0.04 1.64 1.80 2d88A6 LEU 54 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.63 2d88A6 LEU 54 HG 0.07 0.01 0.06 -0.04 1.64 1.74 2d88A6 LEU 54 HD13 0.15 -0.01 0.03 -0.04 0.93 1.07 2d88A6 LEU 54 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2d88A6 ILE 55 H 0.11 0.26 -0.17 -0.55 8.25 7.90 2d88A6 ILE 55 HA 0.10 0.14 0.88 -0.75 4.18 4.55 2d88A6 ILE 55 HB 0.13 -0.05 -0.06 -0.04 1.89 1.87 2d88A6 ILE 55 HG12 0.11 -0.00 -0.24 -0.04 1.49 1.31 2d88A6 ILE 55 HG13 0.08 -0.03 0.03 -0.04 1.21 1.25 2d88A6 ILE 55 HG23 0.22 0.02 -0.05 -0.04 0.93 1.08 2d88A6 ILE 55 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.87 2d88A6 ASP 56 H 0.10 0.13 0.08 -0.55 8.40 8.16 2d88A6 ASP 56 HA 0.26 0.26 0.89 -0.75 4.63 5.30 2d88A6 ASP 56 HB2 0.09 0.14 0.04 -0.04 2.71 2.93 2d88A6 ASP 56 HB3 0.07 -0.08 0.16 -0.04 2.70 2.81 2d88A6 PHE 57 H 0.39 0.32 0.12 -0.55 8.34 8.62 2d88A6 PHE 57 HA 0.01 0.08 0.46 -0.75 4.62 4.41 2d88A6 PHE 57 HB2 -0.11 0.11 0.00 -0.04 3.15 3.11 2d88A6 PHE 57 HB3 -0.25 -0.01 0.08 -0.04 3.06 2.83 2d88A6 PHE 57 HD2 -0.06 0.05 -0.42 -0.04 7.28 6.81 2d88A6 PHE 57 HE2 -0.10 0.02 -0.12 -0.04 7.38 7.14 2d88A6 PHE 57 HZ -0.03 0.02 -0.08 -0.04 7.32 7.18 2d88A6 ASP 58 H 0.18 0.12 0.03 -0.55 8.40 8.19 2d88A6 ASP 58 HA 0.17 0.07 0.30 -0.75 4.63 4.41 2d88A6 ASP 58 HB2 0.10 -0.04 0.05 -0.04 2.71 2.78 2d88A6 ASP 58 HB3 0.06 0.05 -0.02 -0.04 2.70 2.75 2d88A6 SER 59 H 0.07 -0.10 -0.84 -0.55 8.46 7.05 2d88A6 SER 59 HA 0.02 0.07 0.49 -0.75 4.49 4.31 2d88A6 SER 59 HB2 0.04 -0.04 0.01 -0.04 3.95 3.91 2d88A6 SER 59 HB3 0.03 0.09 0.04 -0.04 3.93 4.05 2d88A6 LEU 60 H -0.06 0.21 -0.04 -0.55 8.37 7.93 2d88A6 LEU 60 HA -0.08 -0.06 0.35 -0.75 4.35 3.80 2d88A6 LEU 60 HB2 -0.42 0.13 0.10 -0.04 1.64 1.41 2d88A6 LEU 60 HB3 -0.24 -0.14 0.11 -0.04 1.64 1.33 2d88A6 LEU 60 HG -0.08 0.28 0.17 -0.04 1.64 1.98 2d88A6 LEU 60 HD13 -0.20 -0.03 -0.05 -0.04 0.93 0.60 2d88A6 LEU 60 HD23 -0.07 -0.04 -0.01 -0.04 0.89 0.74 2d88A6 ASP 61 H -0.12 0.11 0.17 -0.55 8.40 8.01 2d88A6 ASP 61 HA -0.08 0.23 0.83 -0.75 4.63 4.87 2d88A6 ASP 61 HB2 -0.04 0.24 -0.07 -0.04 2.71 2.80 2d88A6 ASP 61 HB3 -0.04 -0.13 0.13 -0.04 2.70 2.61 2d88A6 GLU 62 H -0.05 0.24 0.11 -0.55 8.60 8.35 2d88A6 GLU 62 HA -0.07 0.05 0.32 -0.75 4.29 3.83 2d88A6 GLU 62 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 2d88A6 GLU 62 HB3 -0.00 0.05 0.11 -0.04 1.99 2.10 2d88A6 GLU 62 HG2 -0.01 -0.09 0.11 -0.04 2.34 2.30 2d88A6 GLU 62 HG3 -0.01 0.05 -0.10 -0.04 2.34 2.23 2d88A6 GLN 63 H -0.03 0.00 -0.36 -0.55 8.47 7.54 2d88A6 GLN 63 HA -0.02 0.08 0.36 -0.75 4.36 4.03 2d88A6 GLN 63 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.08 2d88A6 GLN 63 HB3 -0.01 0.02 0.01 -0.04 2.02 1.99 2d88A6 GLN 63 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 2d88A6 GLN 63 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 2d88A6 GLN 63 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.85 2d88A6 GLN 63 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2d88A6 ASN 64 H -0.04 0.11 -0.17 -0.55 8.53 7.89 2d88A6 ASN 64 HA -0.02 -0.05 0.49 -0.75 4.76 4.43 2d88A6 ASN 64 HB2 -0.06 0.05 0.25 -0.04 2.88 3.09 2d88A6 ASN 64 HB3 -0.03 -0.16 0.09 -0.04 2.79 2.65 2d88A6 ASN 64 HD21 -0.04 -0.08 0.10 -0.04 7.03 6.96 2d88A6 ASN 64 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 2d88A6 VAL 65 H -0.01 0.05 0.32 -0.55 8.24 8.06 2d88A6 VAL 65 HA -0.01 0.48 1.04 -0.75 4.13 4.89 2d88A6 VAL 65 HB 0.01 -0.17 0.27 -0.04 2.12 2.18 2d88A6 VAL 65 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.91 2d88A6 VAL 65 HG23 -0.00 0.05 0.03 -0.04 0.95 0.99 2d88A6 GLU 66 H 0.01 0.16 0.21 -0.55 8.60 8.43 2d88A6 GLU 66 HA 0.05 0.17 0.37 -0.75 4.29 4.13 2d88A6 GLU 66 HB2 0.03 0.12 0.09 -0.04 2.09 2.29 2d88A6 GLU 66 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 2d88A6 GLU 66 HG2 0.04 -0.03 -0.15 -0.04 2.34 2.16 2d88A6 GLU 66 HG3 0.05 -0.11 -0.52 -0.04 2.34 1.72 2d88A6 LYS 67 H 0.00 0.01 -0.63 -0.55 8.42 7.25 2d88A6 LYS 67 HA 0.02 0.12 0.54 -0.75 4.32 4.25 2d88A6 LYS 67 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 2d88A6 LYS 67 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.74 2d88A6 LYS 67 HG2 -0.01 0.06 -0.04 -0.04 1.46 1.42 2d88A6 LYS 67 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.31 2d88A6 LYS 67 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2d88A6 LYS 67 HD3 0.01 0.06 -0.03 -0.04 1.68 1.68 2d88A6 LYS 67 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 2d88A6 LYS 67 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 2d88A6 ASN 68 H -0.04 0.19 -0.15 -0.55 8.53 7.99 2d88A6 ASN 68 HA -0.07 0.00 0.29 -0.75 4.76 4.22 2d88A6 ASN 68 HB2 -0.07 0.32 0.17 -0.04 2.88 3.26 2d88A6 ASN 68 HB3 -0.10 -0.10 -0.19 -0.04 2.79 2.36 2d88A6 ASN 68 HD21 -0.09 0.27 0.14 -0.04 7.03 7.31 2d88A6 ASN 68 HD22 -0.16 -0.20 0.02 -0.04 7.74 7.36 2d88A6 ASN 69 H -0.03 0.39 -0.62 -0.55 8.53 7.72 2d88A6 ASN 69 HA -0.29 0.05 0.50 -0.75 4.76 4.26 2d88A6 ASN 69 HB2 0.09 -0.04 0.09 -0.04 2.88 2.97 2d88A6 ASN 69 HB3 0.08 -0.10 -0.09 -0.04 2.79 2.64 2d88A6 ASN 69 HD21 0.05 -0.08 -0.14 -0.04 7.03 6.82 2d88A6 ASN 69 HD22 0.04 0.48 -0.27 -0.04 7.74 7.94 2d88A6 GLN 70 H 0.08 0.38 0.01 -0.55 8.47 8.39 2d88A6 GLN 70 HA 0.30 -0.21 0.45 -0.75 4.36 4.15 2d88A6 GLN 70 HB2 0.10 -0.03 0.32 -0.04 2.15 2.50 2d88A6 GLN 70 HB3 0.06 0.06 0.30 -0.04 2.02 2.40 2d88A6 GLN 70 HG2 0.06 0.00 0.02 -0.04 2.40 2.44 2d88A6 GLN 70 HG3 0.08 0.06 -0.19 -0.04 2.39 2.30 2d88A6 GLN 70 HE21 0.18 0.08 0.27 -0.04 6.97 7.46 2d88A6 GLN 70 HE22 0.11 0.02 0.09 -0.04 7.69 7.87 2d88A6 LEU 71 H 0.02 0.71 -0.34 -0.55 8.37 8.22 2d88A6 LEU 71 HA 0.06 0.03 0.40 -0.75 4.35 4.08 2d88A6 LEU 71 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.59 2d88A6 LEU 71 HB3 -0.00 0.05 0.07 -0.04 1.64 1.72 2d88A6 LEU 71 HG 0.05 -0.01 -0.16 -0.04 1.64 1.47 2d88A6 LEU 71 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 2d88A6 LEU 71 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2d88A6 ALA 72 H -0.04 0.42 -0.01 -0.55 8.40 8.23 2d88A6 ALA 72 HA 0.08 -0.04 0.36 -0.75 4.34 3.99 2d88A6 ALA 72 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 2d88A6 PHE 73 H -0.22 0.57 -0.14 -0.55 8.34 8.00 2d88A6 PHE 73 HA 0.22 -0.03 0.34 -0.75 4.62 4.40 2d88A6 PHE 73 HB2 0.06 0.10 0.09 -0.04 3.15 3.36 2d88A6 PHE 73 HB3 0.06 0.01 0.09 -0.04 3.06 3.18 2d88A6 PHE 73 HD2 0.12 -0.09 -0.11 -0.04 7.28 7.15 2d88A6 PHE 73 HE2 -0.04 -0.05 -0.20 -0.04 7.38 7.05 2d88A6 PHE 73 HZ -0.02 -0.02 -0.16 -0.04 7.32 7.08 2d88A6 ASP 74 H 0.18 0.46 -0.57 -0.55 8.40 7.92 2d88A6 ASP 74 HA 0.13 0.06 0.71 -0.75 4.63 4.77 2d88A6 ASP 74 HB2 0.11 0.10 0.19 -0.04 2.71 3.07 2d88A6 ASP 74 HB3 0.09 -0.04 0.21 -0.04 2.70 2.92 2d88A6 ILE 75 H 0.10 0.63 0.19 -0.55 8.25 8.62 2d88A6 ILE 75 HA 0.08 0.02 0.34 -0.75 4.18 3.87 2d88A6 ILE 75 HB 0.12 -0.06 0.03 -0.04 1.89 1.94 2d88A6 ILE 75 HG12 0.07 0.04 -0.04 -0.04 1.49 1.52 2d88A6 ILE 75 HG13 0.08 0.00 -0.07 -0.04 1.21 1.18 2d88A6 ILE 75 HG23 0.10 0.04 -0.19 -0.04 0.93 0.84 2d88A6 ILE 75 HD13 0.06 -0.00 0.02 -0.04 0.88 0.92 2d88A6 ALA 76 H 0.17 0.68 -0.09 -0.55 8.40 8.61 2d88A6 ALA 76 HA 0.14 -0.05 0.36 -0.75 4.34 4.04 2d88A6 ALA 76 HB3 0.25 0.07 0.06 -0.04 1.41 1.75 2d88A6 GLU 77 H 0.13 0.37 -0.15 -0.55 8.60 8.41 2d88A6 GLU 77 HA 0.01 -0.29 0.11 -0.75 4.29 3.37 2d88A6 GLU 77 HB2 0.09 0.18 -0.03 -0.04 2.09 2.29 2d88A6 GLU 77 HB3 0.06 0.05 0.01 -0.04 1.99 2.08 2d88A6 GLU 77 HG2 0.01 -0.00 -0.32 -0.04 2.34 1.98 2d88A6 GLU 77 HG3 0.03 -0.05 -0.13 -0.04 2.34 2.14 2d88A6 LYS 78 H 0.07 0.67 -0.25 -0.55 8.42 8.36 2d88A6 LYS 78 HA 0.03 -0.07 0.30 -0.75 4.32 3.84 2d88A6 LYS 78 HB2 0.06 0.12 0.17 -0.04 1.87 2.18 2d88A6 LYS 78 HB3 0.04 -0.07 -0.04 -0.04 1.79 1.69 2d88A6 LYS 78 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.40 2d88A6 LYS 78 HG3 0.06 0.14 -0.10 -0.04 1.46 1.52 2d88A6 LYS 78 HD2 0.06 -0.08 -0.22 -0.04 1.69 1.40 2d88A6 LYS 78 HD3 0.05 0.01 -0.06 -0.04 1.68 1.64 2d88A6 LYS 78 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.92 2d88A6 LYS 78 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 2d88A6 GLU 79 H 0.05 0.58 -0.12 -0.55 8.60 8.57 2d88A6 GLU 79 HA 0.02 0.14 0.87 -0.75 4.29 4.57 2d88A6 GLU 79 HB2 0.06 -0.08 0.17 -0.04 2.09 2.21 2d88A6 GLU 79 HB3 0.05 -0.03 0.02 -0.04 1.99 1.98 2d88A6 GLU 79 HG2 0.05 -0.04 -0.17 -0.04 2.34 2.13 2d88A6 GLU 79 HG3 0.06 -0.05 -0.00 -0.04 2.34 2.30 2d88A6 LEU 80 H 0.04 0.11 0.23 -0.55 8.37 8.21 2d88A6 LEU 80 HA -0.03 -0.00 0.40 -0.75 4.35 3.96 2d88A6 LEU 80 HB2 -0.09 -0.17 0.07 -0.04 1.64 1.40 2d88A6 LEU 80 HB3 -0.20 -0.02 0.02 -0.04 1.64 1.40 2d88A6 LEU 80 HG 0.10 0.02 0.16 -0.04 1.64 1.88 2d88A6 LEU 80 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 2d88A6 LEU 80 HD23 0.14 0.00 0.04 -0.04 0.89 1.03 2d88A6 GLY 81 H -0.04 0.38 -0.18 -0.55 8.43 8.05 2d88A6 GLY 81 HA2 -0.03 0.22 0.27 -0.51 4.01 3.96 2d88A6 GLY 81 HA3 -0.06 0.20 0.86 -0.51 4.01 4.50 2d88A6 ILE 82 H -0.15 0.02 -0.29 -0.55 8.25 7.28 2d88A6 ILE 82 HA -0.14 0.09 0.46 -0.75 4.18 3.85 2d88A6 ILE 82 HB -0.45 -0.10 0.02 -0.04 1.89 1.32 2d88A6 ILE 82 HG12 -0.43 0.05 -0.14 -0.04 1.49 0.93 2d88A6 ILE 82 HG13 -0.48 0.01 -0.19 -0.04 1.21 0.52 2d88A6 ILE 82 HG23 -0.28 0.00 -0.24 -0.04 0.93 0.38 2d88A6 ILE 82 HD13 -1.48 0.01 -0.26 -0.04 0.88 -0.89 2d88A6 SER 83 H 0.00 0.21 0.21 -0.55 8.46 8.34 2d88A6 SER 83 HA 0.07 0.10 0.41 -0.75 4.49 4.31 2d88A6 SER 83 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 2d88A6 SER 83 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 2d88A6 PRO 84 HA 0.07 -0.03 0.47 -0.51 4.44 4.44 2d88A6 PRO 84 HB2 -0.41 0.12 0.06 -0.04 2.28 2.01 2d88A6 PRO 84 HB3 0.29 -0.03 0.22 -0.04 2.02 2.47 2d88A6 PRO 84 HG2 -0.04 -0.05 0.09 -0.04 2.03 1.99 2d88A6 PRO 84 HG3 0.11 0.18 0.12 -0.04 2.03 2.39 2d88A6 PRO 84 HD2 0.05 0.02 0.25 -0.04 3.68 3.95 2d88A6 PRO 84 HD3 0.15 0.33 0.35 -0.04 3.65 4.44 2d88A6 ILE 85 H -0.75 0.09 0.18 -0.55 8.25 7.22 2d88A6 ILE 85 HA -0.18 0.17 0.54 -0.75 4.18 3.96 2d88A6 ILE 85 HB -0.19 -0.04 0.04 -0.04 1.89 1.66 2d88A6 ILE 85 HG12 -0.96 0.01 0.10 -0.04 1.49 0.60 2d88A6 ILE 85 HG13 -0.44 -0.02 -0.10 -0.04 1.21 0.61 2d88A6 ILE 85 HG23 -0.12 0.02 0.03 -0.04 0.93 0.83 2d88A6 ILE 85 HD13 -0.18 -0.01 -0.11 -0.04 0.88 0.54 2d88A6 MET 86 H -0.71 0.08 -0.05 -0.55 8.47 7.24 2d88A6 MET 86 HA -0.26 0.22 0.60 -0.75 4.52 4.33 2d88A6 MET 86 HB2 -0.34 -0.01 -0.13 -0.04 2.15 1.63 2d88A6 MET 86 HB3 -0.19 -0.11 0.09 -0.04 2.03 1.78 2d88A6 MET 86 HG2 -0.15 0.15 -0.09 -0.04 2.63 2.50 2d88A6 MET 86 HG3 -0.23 -0.14 -0.70 -0.04 2.56 1.44 2d88A6 MET 86 HE3 -0.09 -0.01 -0.11 -0.04 2.10 1.84 2d88A6 THR 87 H -0.19 0.13 0.14 -0.55 8.28 7.81 2d88A6 THR 87 HA -0.20 0.32 0.94 -0.75 4.39 4.70 2d88A6 THR 87 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 2d88A6 THR 87 HG23 -0.07 0.07 -0.14 -0.04 1.22 1.04 2d88A6 GLY 88 H 0.24 0.28 0.14 -0.55 8.43 8.55 2d88A6 GLY 88 HA2 0.27 0.10 0.33 -0.51 4.01 4.19 2d88A6 GLY 88 HA3 0.16 0.25 0.47 -0.51 4.01 4.38 2d88A6 LYS 89 H 0.05 0.08 -0.29 -0.55 8.42 7.71 2d88A6 LYS 89 HA 0.03 0.10 0.44 -0.75 4.32 4.13 2d88A6 LYS 89 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 2d88A6 LYS 89 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 2d88A6 LYS 89 HG2 0.02 0.00 0.06 -0.04 1.46 1.50 2d88A6 LYS 89 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 2d88A6 LYS 89 HD2 0.01 -0.03 -0.18 -0.04 1.69 1.45 2d88A6 LYS 89 HD3 0.01 0.04 -0.02 -0.04 1.68 1.66 2d88A6 LYS 89 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2d88A6 LYS 89 HE3 -0.00 -0.04 -0.14 -0.04 2.99 2.77 2d88A6 GLU 90 H -0.00 0.11 -0.12 -0.55 8.60 8.05 2d88A6 GLU 90 HA -0.01 0.09 0.49 -0.75 4.29 4.11 2d88A6 GLU 90 HB2 -0.07 -0.08 0.20 -0.04 2.09 2.10 2d88A6 GLU 90 HB3 -0.04 0.04 0.04 -0.04 1.99 1.99 2d88A6 GLU 90 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 2d88A6 GLU 90 HG3 -0.04 -0.06 0.08 -0.04 2.34 2.28 2d88A6 MET 91 H 0.03 0.52 -0.18 -0.55 8.47 8.30 2d88A6 MET 91 HA 0.04 0.01 0.37 -0.75 4.52 4.19 2d88A6 MET 91 HB2 0.14 -0.11 -0.10 -0.04 2.15 2.03 2d88A6 MET 91 HB3 0.16 0.06 0.00 -0.04 2.03 2.21 2d88A6 MET 91 HG2 0.11 0.17 -0.19 -0.04 2.63 2.68 2d88A6 MET 91 HG3 0.12 -0.08 -0.03 -0.04 2.56 2.53 2d88A6 MET 91 HE3 0.27 -0.03 -0.17 -0.04 2.10 2.13 2d88A6 ALA 92 H 0.05 0.36 -0.26 -0.55 8.40 8.00 2d88A6 ALA 92 HA 0.04 0.11 0.47 -0.75 4.34 4.21 2d88A6 ALA 92 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 2d88A6 SER 93 H 0.02 0.18 -0.30 -0.55 8.46 7.81 2d88A6 SER 93 HA 0.01 0.06 0.56 -0.75 4.49 4.37 2d88A6 SER 93 HB2 0.01 0.09 0.15 -0.04 3.95 4.15 2d88A6 SER 93 HB3 0.00 -0.05 0.14 -0.04 3.93 3.98 2d88A6 VAL 94 H 0.01 0.50 0.04 -0.55 8.24 8.23 2d88A6 VAL 94 HA 0.01 -0.07 0.36 -0.75 4.13 3.67 2d88A6 VAL 94 HB -0.00 0.01 0.10 -0.04 2.12 2.19 2d88A6 VAL 94 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 2d88A6 VAL 94 HG23 0.00 -0.07 -0.10 -0.04 0.95 0.74 2d88A6 GLY 95 H 0.01 0.05 0.17 -0.55 8.43 8.11 2d88A6 GLY 95 HA2 0.02 0.18 0.46 -0.51 4.01 4.15 2d88A6 GLY 95 HA3 0.01 -0.04 0.34 -0.51 4.01 3.82 2d88A6 GLU 96 H 0.02 0.06 -0.15 -0.55 8.60 7.99 2d88A6 GLU 96 HA 0.04 0.13 0.39 -0.75 4.29 4.10 2d88A6 GLU 96 HB2 0.03 0.16 -0.19 -0.04 2.09 2.05 2d88A6 GLU 96 HB3 0.02 -0.06 -0.05 -0.04 1.99 1.86 2d88A6 GLU 96 HG2 0.04 0.17 -0.13 -0.04 2.34 2.37 2d88A6 GLU 96 HG3 0.04 -0.11 0.00 -0.04 2.34 2.24 2d88A6 PRO 97 HA 0.00 0.09 0.37 -0.51 4.44 4.39 2d88A6 PRO 97 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 2d88A6 PRO 97 HB3 0.02 0.06 0.06 -0.04 2.02 2.11 2d88A6 PRO 97 HG2 0.05 -0.12 -0.00 -0.04 2.03 1.92 2d88A6 PRO 97 HG3 0.08 0.19 0.06 -0.04 2.03 2.32 2d88A6 PRO 97 HD2 0.06 -0.02 -0.01 -0.04 3.68 3.66 2d88A6 PRO 97 HD3 0.06 0.26 0.01 -0.04 3.65 3.94 2d88A6 ASP 98 H -0.01 0.13 0.12 -0.55 8.40 8.09 2d88A6 ASP 98 HA 0.00 0.22 0.80 -0.75 4.63 4.90 2d88A6 ASP 98 HB2 -0.01 0.14 0.07 -0.04 2.71 2.87 2d88A6 ASP 98 HB3 -0.02 -0.10 0.12 -0.04 2.70 2.66 2d88A6 LYS 99 H 0.01 0.23 0.14 -0.55 8.42 8.25 2d88A6 LYS 99 HA 0.01 0.12 0.34 -0.75 4.32 4.03 2d88A6 LYS 99 HB2 0.01 0.07 0.16 -0.04 1.87 2.06 2d88A6 LYS 99 HB3 0.00 -0.04 0.12 -0.04 1.79 1.84 2d88A6 LYS 99 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 2d88A6 LYS 99 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 2d88A6 LYS 99 HD2 0.00 0.01 -0.12 -0.04 1.69 1.54 2d88A6 LYS 99 HD3 0.00 -0.05 -0.17 -0.04 1.68 1.42 2d88A6 LYS 99 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 2d88A6 LYS 99 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2d88A6 LEU 100 H -0.00 0.10 -0.07 -0.55 8.37 7.85 2d88A6 LEU 100 HA -0.01 0.08 0.38 -0.75 4.35 4.05 2d88A6 LEU 100 HB2 -0.01 -0.10 0.14 -0.04 1.64 1.62 2d88A6 LEU 100 HB3 -0.01 0.10 0.01 -0.04 1.64 1.70 2d88A6 LEU 100 HG -0.00 -0.07 0.08 -0.04 1.64 1.61 2d88A6 LEU 100 HD13 -0.01 0.03 0.03 -0.04 0.93 0.94 2d88A6 LEU 100 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 2d88A6 SER 101 H -0.01 0.07 -0.09 -0.55 8.46 7.88 2d88A6 SER 101 HA -0.00 0.07 0.31 -0.75 4.49 4.11 2d88A6 SER 101 HB2 -0.02 -0.01 0.12 -0.04 3.95 3.99 2d88A6 SER 101 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.92 2d88A6 MET 102 H -0.02 0.51 -0.37 -0.55 8.47 8.04 2d88A6 MET 102 HA 0.00 -0.04 0.39 -0.75 4.52 4.12 2d88A6 MET 102 HB2 -0.04 0.12 0.24 -0.04 2.15 2.43 2d88A6 MET 102 HB3 -0.14 -0.01 0.06 -0.04 2.03 1.90 2d88A6 MET 102 HG2 -0.02 -0.02 0.04 -0.04 2.63 2.59 2d88A6 MET 102 HG3 -0.01 0.05 0.03 -0.04 2.56 2.59 2d88A6 MET 102 HE3 -0.18 0.02 -0.10 -0.04 2.10 1.79 2d88A6 VAL 103 H -0.04 0.71 0.15 -0.55 8.24 8.52 2d88A6 VAL 103 HA -0.08 -0.08 0.38 -0.75 4.13 3.59 2d88A6 VAL 103 HB -0.03 0.08 0.25 -0.04 2.12 2.38 2d88A6 VAL 103 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 2d88A6 VAL 103 HG23 -0.02 0.00 0.09 -0.04 0.95 0.98 2d88A6 MET 104 H -0.01 0.55 -0.04 -0.55 8.47 8.42 2d88A6 MET 104 HA -0.02 -0.02 0.33 -0.75 4.52 4.05 2d88A6 MET 104 HB2 0.02 0.06 0.05 -0.04 2.15 2.23 2d88A6 MET 104 HB3 0.01 0.02 -0.02 -0.04 2.03 1.99 2d88A6 MET 104 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.56 2d88A6 MET 104 HG3 -0.01 0.03 -0.05 -0.04 2.56 2.48 2d88A6 MET 104 HE3 -0.01 -0.03 -0.04 -0.04 2.10 1.98 2d88A6 TYR 105 H 0.11 0.61 -0.13 -0.55 8.29 8.33 2d88A6 TYR 105 HA 0.00 0.02 0.39 -0.75 4.56 4.21 2d88A6 TYR 105 HB2 -0.01 -0.04 0.15 -0.04 3.06 3.12 2d88A6 TYR 105 HB3 -0.05 0.10 0.28 -0.04 2.98 3.27 2d88A6 TYR 105 HD2 0.00 0.05 0.00 -0.04 7.15 7.17 2d88A6 TYR 105 HE2 0.19 0.10 -0.20 -0.04 6.85 6.90 2d88A6 LEU 106 H -0.03 0.75 0.09 -0.55 8.37 8.63 2d88A6 LEU 106 HA -0.32 -0.03 0.34 -0.75 4.35 3.59 2d88A6 LEU 106 HB2 -0.23 0.12 0.13 -0.04 1.64 1.62 2d88A6 LEU 106 HB3 -0.28 -0.08 -0.05 -0.04 1.64 1.19 2d88A6 LEU 106 HG -0.44 0.07 0.04 -0.04 1.64 1.28 2d88A6 LEU 106 HD13 -1.00 -0.03 -0.12 -0.04 0.93 -0.25 2d88A6 LEU 106 HD23 -1.45 -0.02 -0.03 -0.04 0.89 -0.65 2d88A6 THR 107 H -0.09 0.78 -0.19 -0.55 8.28 8.23 2d88A6 THR 107 HA -0.07 -0.12 0.33 -0.75 4.39 3.77 2d88A6 THR 107 HB -0.06 0.28 0.14 -0.04 4.32 4.64 2d88A6 THR 107 HG23 -0.04 -0.05 -0.04 -0.04 1.22 1.05 2d88A6 GLN 108 H -0.11 0.54 -0.28 -0.55 8.47 8.08 2d88A6 GLN 108 HA -0.17 -0.03 0.33 -0.75 4.36 3.73 2d88A6 GLN 108 HB2 -0.32 0.15 0.13 -0.04 2.15 2.07 2d88A6 GLN 108 HB3 -0.34 -0.06 -0.02 -0.04 2.02 1.56 2d88A6 GLN 108 HG2 -0.11 -0.07 0.06 -0.04 2.40 2.23 2d88A6 GLN 108 HG3 -0.09 0.17 0.15 -0.04 2.39 2.58 2d88A6 GLN 108 HE21 0.11 -0.01 0.06 -0.04 6.97 7.08 2d88A6 GLN 108 HE22 0.12 0.09 0.01 -0.04 7.69 7.87 2d88A6 PHE 109 H 0.04 0.52 -0.14 -0.55 8.34 8.20 2d88A6 PHE 109 HA -0.34 0.04 0.42 -0.75 4.62 3.99 2d88A6 PHE 109 HB2 -0.07 0.11 0.15 -0.04 3.15 3.29 2d88A6 PHE 109 HB3 0.10 -0.02 -0.04 -0.04 3.06 3.05 2d88A6 PHE 109 HD2 -0.15 0.09 0.02 -0.04 7.28 7.20 2d88A6 PHE 109 HE2 -0.36 -0.02 -0.07 -0.04 7.38 6.90 2d88A6 PHE 109 HZ 0.11 0.01 -0.08 -0.04 7.32 7.31 2d88A6 TYR 110 H -0.04 0.32 -0.08 -0.55 8.29 7.94 2d88A6 TYR 110 HA -1.58 0.06 0.28 -0.75 4.56 2.57 2d88A6 TYR 110 HB2 -0.77 -0.04 0.02 -0.04 3.06 2.24 2d88A6 TYR 110 HB3 -0.37 0.05 0.16 -0.04 2.98 2.77 2d88A6 TYR 110 HD2 -1.07 0.01 -0.03 -0.04 7.15 6.02 2d88A6 TYR 110 HE2 -0.18 0.02 -0.06 -0.04 6.85 6.59 2d88A6 GLU 111 H -0.10 0.70 -0.00 -0.55 8.60 8.66 2d88A6 GLU 111 HA -0.61 -0.03 0.33 -0.75 4.29 3.22 2d88A6 GLU 111 HB2 -0.15 0.14 0.02 -0.04 2.09 2.05 2d88A6 GLU 111 HB3 -0.18 -0.00 -0.02 -0.04 1.99 1.75 2d88A6 GLU 111 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 2d88A6 GLU 111 HG3 0.10 -0.03 -0.02 -0.04 2.34 2.35 2d88A6 MET 112 H -0.46 0.27 -0.81 -0.55 8.47 6.92 2d88A6 MET 112 HA -0.35 0.03 0.58 -0.75 4.52 4.03 2d88A6 MET 112 HB2 -0.52 0.08 0.14 -0.04 2.15 1.81 2d88A6 MET 112 HB3 -0.98 0.17 0.22 -0.04 2.03 1.40 2d88A6 MET 112 HG2 -0.86 -0.07 -0.00 -0.04 2.63 1.66 2d88A6 MET 112 HG3 -0.66 -0.03 -0.05 -0.04 2.56 1.78 2d88A6 MET 112 HE3 -0.28 0.01 -0.05 -0.04 2.10 1.74 2d88A6 PHE 113 H -0.53 0.56 0.07 -0.55 8.34 7.87 2d88A6 PHE 113 HA -0.18 0.10 0.86 -0.75 4.62 4.65 2d88A6 PHE 113 HB2 -0.02 0.01 0.06 -0.04 3.15 3.15 2d88A6 PHE 113 HB3 -1.02 -0.02 0.14 -0.04 3.06 2.11 2d88A6 PHE 113 HD2 -0.06 -0.00 -0.08 -0.04 7.28 7.10 2d88A6 PHE 113 HE2 0.09 -0.05 -0.07 -0.04 7.38 7.30 2d88A6 PHE 113 HZ 0.04 -0.05 0.00 -0.04 7.32 7.28 2d88A6 LYS 114 H -0.38 0.19 -0.45 -0.55 8.42 7.23 2d88A6 LYS 114 HA -0.40 0.03 0.44 -0.75 4.32 3.65 2d88A6 LYS 114 HB2 -0.72 -0.08 -0.03 -0.04 1.87 1.00 2d88A6 LYS 114 HB3 -1.20 0.04 -0.08 -0.04 1.79 0.51 2d88A6 LYS 114 HG2 -0.28 0.16 0.08 -0.04 1.46 1.37 2d88A6 LYS 114 HG3 -0.18 0.03 -0.20 -0.04 1.46 1.07 2d88A6 LYS 114 HD2 -0.17 -0.06 -0.04 -0.04 1.69 1.38 2d88A6 LYS 114 HD3 -0.35 -0.09 0.05 -0.04 1.68 1.26 2d88A6 LYS 114 HE2 -0.16 0.20 0.10 -0.04 2.99 3.09 2d88A6 LYS 114 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.82 2d88A6 ASP 115 H -0.08 0.12 -0.10 -0.55 8.40 7.78 2d88A6 ASP 115 HA 0.03 0.13 0.50 -0.75 4.63 4.54 2d88A6 ASP 115 HB2 0.02 -0.02 0.08 -0.04 2.71 2.74 2d88A6 ASP 115 HB3 0.02 0.00 0.02 -0.04 2.70 2.70 2d88A6 SER 116 H 0.12 0.04 -0.09 -0.55 8.46 7.98 2d88A6 SER 116 HA 0.15 -0.03 0.29 -0.75 4.49 4.14 2d88A6 SER 116 HB2 0.24 -0.02 0.13 -0.04 3.95 4.25 2d88A6 SER 116 HB3 0.41 0.02 0.03 -0.04 3.93 4.35 2d88A6 GLY 117 H 0.34 0.06 -0.84 -0.55 8.43 7.45 2d88A6 GLY 117 HA2 0.18 -0.02 0.45 -0.51 4.01 4.12 2d88A6 GLY 117 HA3 0.34 0.00 0.24 -0.51 4.01 4.09 2d88A6 PRO 118 HA 0.06 0.06 0.42 -0.51 4.44 4.48 2d88A6 PRO 118 HB2 0.03 -0.02 0.15 -0.04 2.28 2.41 2d88A6 PRO 118 HB3 0.03 -0.01 0.16 -0.04 2.02 2.16 2d88A6 PRO 118 HG2 0.03 0.06 -0.00 -0.04 2.03 2.07 2d88A6 PRO 118 HG3 -0.00 0.00 0.08 -0.04 2.03 2.07 2d88A6 PRO 118 HD2 0.06 0.06 0.18 -0.04 3.68 3.95 2d88A6 PRO 118 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 2d88A6 SER 119 H 0.05 0.02 0.15 -0.55 8.46 8.13 2d88A6 SER 119 HA 0.08 0.14 0.47 -0.75 4.49 4.42 2d88A6 SER 119 HB2 0.04 0.01 0.12 -0.04 3.95 4.08 2d88A6 SER 119 HB3 0.04 -0.05 -0.05 -0.04 3.93 3.83 2d88A6 SER 120 H 0.08 0.18 0.12 -0.55 8.46 8.29 2d88A6 SER 120 HA 0.06 0.16 0.89 -0.75 4.49 4.85 2d88A6 SER 120 HB2 0.14 0.14 -0.09 -0.04 3.95 4.09 2d88A6 SER 120 HB3 0.12 -0.01 0.11 -0.04 3.93 4.11 2d88A6 GLY 121 H 0.04 0.21 -0.01 -0.55 8.43 8.13 2d88A6 GLY 121 HA2 0.03 0.05 0.18 -0.51 4.01 3.75 2d88A6 GLY 121 HA3 0.04 0.13 0.30 -0.51 4.01 3.97