============================================================================= 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 9.716 1.821 -2.399 -99.200 -91.000 TRP6 17 1.020 7.670 2.827 -1.792 -99.200 -91.000 TYR 25 0.840 4.596 1.471 9.576 -99.200 -91.000 TRP 37 1.040 -0.609 -4.631 -1.061 -99.200 -91.000 TRP6 37 1.020 0.441 -2.562 -0.634 -99.200 -91.000 HIS 48 0.900 3.088 7.212 10.361 -99.200 -91.000 TYR 50 0.840 8.540 7.630 2.010 -99.200 -91.000 PHE 57 1.000 -0.224 1.386 11.194 -99.200 -91.000 PHE 73 1.000 -8.714 1.951 -1.778 -99.200 -91.000 TYR 105 0.840 -4.415 2.377 -5.853 -99.200 -91.000 PHE 109 1.000 -0.764 4.882 -2.793 -99.200 -91.000 TYR 110 0.840 8.776 2.021 -7.234 -99.200 -91.000 PHE 113 1.000 5.372 9.038 -1.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d88A8 GLY 1 HA2 0.01 -0.02 0.11 -0.51 4.01 3.61 2d88A8 GLY 1 HA3 0.01 -0.08 0.16 -0.51 4.01 3.59 2d88A8 SER 2 H 0.01 0.03 0.08 -0.55 8.46 8.03 2d88A8 SER 2 HA 0.01 0.13 0.54 -0.75 4.49 4.42 2d88A8 SER 2 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2d88A8 SER 2 HB3 0.00 -0.10 0.18 -0.04 3.93 3.98 2d88A8 SER 3 H 0.00 0.01 0.08 -0.55 8.46 8.01 2d88A8 SER 3 HA 0.00 0.10 0.62 -0.75 4.49 4.47 2d88A8 SER 3 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 2d88A8 SER 3 HB3 0.00 -0.02 0.08 -0.04 3.93 3.94 2d88A8 GLY 4 H 0.00 0.18 0.14 -0.55 8.43 8.20 2d88A8 GLY 4 HA2 0.00 0.09 0.36 -0.51 4.01 3.95 2d88A8 GLY 4 HA3 0.00 0.11 0.26 -0.51 4.01 3.87 2d88A8 SER 5 H 0.00 0.21 0.07 -0.55 8.46 8.20 2d88A8 SER 5 HA 0.00 0.12 0.92 -0.75 4.49 4.77 2d88A8 SER 5 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2d88A8 SER 5 HB3 0.00 -0.01 0.16 -0.04 3.93 4.05 2d88A8 SER 6 H 0.00 0.14 0.13 -0.55 8.46 8.19 2d88A8 SER 6 HA 0.00 0.05 0.40 -0.75 4.49 4.19 2d88A8 SER 6 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2d88A8 SER 6 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.89 2d88A8 GLY 7 H 0.00 0.04 0.09 -0.55 8.43 8.01 2d88A8 GLY 7 HA2 0.00 -0.04 0.35 -0.51 4.01 3.82 2d88A8 GLY 7 HA3 0.00 0.25 0.93 -0.51 4.01 4.68 2d88A8 VAL 8 H 0.00 0.16 0.18 -0.55 8.24 8.03 2d88A8 VAL 8 HA 0.01 0.20 0.94 -0.75 4.13 4.52 2d88A8 VAL 8 HB 0.00 0.09 -0.09 -0.04 2.12 2.08 2d88A8 VAL 8 HG13 0.00 -0.02 0.02 -0.04 0.97 0.93 2d88A8 VAL 8 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.82 2d88A8 ALA 9 H 0.01 0.10 0.17 -0.55 8.40 8.13 2d88A8 ALA 9 HA 0.01 0.20 0.93 -0.75 4.34 4.73 2d88A8 ALA 9 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2d88A8 ARG 10 H 0.01 -0.10 0.08 -0.55 8.46 7.90 2d88A8 ARG 10 HA 0.02 0.15 0.51 -0.75 4.34 4.26 2d88A8 ARG 10 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 2d88A8 ARG 10 HB3 0.02 0.02 0.08 -0.04 1.80 1.87 2d88A8 ARG 10 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 2d88A8 ARG 10 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 2d88A8 ARG 10 HD2 0.01 -0.19 -0.00 -0.04 3.22 2.99 2d88A8 ARG 10 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 2d88A8 SER 11 H 0.02 0.13 0.07 -0.55 8.46 8.14 2d88A8 SER 11 HA 0.04 -0.02 0.31 -0.75 4.49 4.05 2d88A8 SER 11 HB2 0.04 0.00 -0.06 -0.04 3.95 3.90 2d88A8 SER 11 HB3 0.03 0.04 0.10 -0.04 3.93 4.06 2d88A8 SER 12 H 0.03 0.06 0.15 -0.55 8.46 8.16 2d88A8 SER 12 HA 0.01 0.09 0.34 -0.75 4.49 4.17 2d88A8 SER 12 HB2 0.03 -0.06 0.14 -0.04 3.95 4.02 2d88A8 SER 12 HB3 -0.00 -0.10 0.00 -0.04 3.93 3.79 2d88A8 LYS 13 H -0.01 0.16 0.14 -0.55 8.42 8.15 2d88A8 LYS 13 HA 0.01 0.12 0.32 -0.75 4.32 4.02 2d88A8 LYS 13 HB2 -0.07 -0.09 0.09 -0.04 1.87 1.75 2d88A8 LYS 13 HB3 -0.06 0.10 -0.01 -0.04 1.79 1.78 2d88A8 LYS 13 HG2 -0.01 -0.07 0.10 -0.04 1.46 1.45 2d88A8 LYS 13 HG3 -0.01 0.06 0.03 -0.04 1.46 1.49 2d88A8 LYS 13 HD2 0.02 0.08 0.00 -0.04 1.69 1.75 2d88A8 LYS 13 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2d88A8 LYS 13 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2d88A8 LYS 13 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2d88A8 LEU 14 H -0.10 0.00 -0.38 -0.55 8.37 7.35 2d88A8 LEU 14 HA -0.38 0.12 0.33 -0.75 4.35 3.67 2d88A8 LEU 14 HB2 -0.25 0.07 0.04 -0.04 1.64 1.45 2d88A8 LEU 14 HB3 -0.07 -0.12 0.03 -0.04 1.64 1.45 2d88A8 LEU 14 HG 0.07 0.01 -0.46 -0.04 1.64 1.22 2d88A8 LEU 14 HD13 -0.11 0.02 -0.13 -0.04 0.93 0.66 2d88A8 LEU 14 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 2d88A8 LEU 15 H 0.05 0.02 -0.19 -0.55 8.37 7.70 2d88A8 LEU 15 HA 0.23 -0.02 0.22 -0.75 4.35 4.02 2d88A8 LEU 15 HB2 0.12 -0.10 -0.01 -0.04 1.64 1.62 2d88A8 LEU 15 HB3 0.08 0.17 -0.05 -0.04 1.64 1.80 2d88A8 LEU 15 HG 0.08 0.08 -0.44 -0.04 1.64 1.33 2d88A8 LEU 15 HD13 0.14 -0.02 -0.31 -0.04 0.93 0.70 2d88A8 LEU 15 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 2d88A8 GLY 16 H 0.08 0.44 -0.41 -0.55 8.43 8.00 2d88A8 GLY 16 HA2 0.07 -0.04 0.25 -0.51 4.01 3.79 2d88A8 GLY 16 HA3 0.10 0.12 0.21 -0.51 4.01 3.93 2d88A8 TRP 17 H 0.28 0.41 -0.15 -0.55 7.97 7.96 2d88A8 TRP 17 HA 0.12 0.03 0.35 -0.75 4.62 4.37 2d88A8 TRP 17 HB2 0.13 0.02 0.13 -0.04 3.23 3.47 2d88A8 TRP 17 HB3 0.15 0.02 0.09 -0.04 3.23 3.45 2d88A8 TRP 17 HD1 0.25 -0.01 0.04 -0.04 7.22 7.46 2d88A8 TRP 17 HE1 0.21 0.25 0.06 -0.04 10.20 10.68 2d88A8 TRP 17 HE3 0.27 -0.06 -0.19 -0.04 7.59 7.57 2d88A8 TRP 17 HZ2 0.19 0.26 0.01 -0.04 7.44 7.86 2d88A8 TRP 17 HZ3 0.28 -0.10 -0.21 -0.04 7.13 7.06 2d88A8 TRP 17 HH2 0.28 0.04 -0.11 -0.04 7.19 7.36 2d88A8 CYS 18 H 0.37 0.41 -0.28 -0.55 8.50 8.45 2d88A8 CYS 18 HA -0.05 0.02 0.44 -0.75 4.58 4.24 2d88A8 CYS 18 HB2 0.22 0.10 0.09 -0.04 2.97 3.35 2d88A8 CYS 18 HB3 0.07 -0.09 -0.03 -0.04 2.97 2.88 2d88A8 GLN 19 H 0.06 0.57 -0.00 -0.55 8.47 8.55 2d88A8 GLN 19 HA -0.07 -0.09 0.34 -0.75 4.36 3.80 2d88A8 GLN 19 HB2 0.01 0.08 0.06 -0.04 2.15 2.26 2d88A8 GLN 19 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 2d88A8 GLN 19 HG2 -0.00 -0.05 -0.12 -0.04 2.40 2.19 2d88A8 GLN 19 HG3 0.06 0.05 -0.40 -0.04 2.39 2.06 2d88A8 GLN 19 HE21 0.00 -0.04 -0.35 -0.04 6.97 6.54 2d88A8 GLN 19 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2d88A8 ARG 20 H -0.04 0.64 -0.34 -0.55 8.46 8.17 2d88A8 ARG 20 HA -0.05 0.03 0.55 -0.75 4.34 4.11 2d88A8 ARG 20 HB2 -0.08 0.10 0.09 -0.04 1.90 1.97 2d88A8 ARG 20 HB3 -0.05 -0.01 -0.01 -0.04 1.80 1.69 2d88A8 ARG 20 HG2 0.02 0.02 -0.09 -0.04 1.67 1.58 2d88A8 ARG 20 HG3 0.04 -0.03 -0.09 -0.04 1.67 1.55 2d88A8 ARG 20 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.09 2d88A8 ARG 20 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.07 2d88A8 GLN 21 H -0.29 0.66 0.10 -0.55 8.47 8.39 2d88A8 GLN 21 HA -0.23 0.06 0.43 -0.75 4.36 3.86 2d88A8 GLN 21 HB2 -0.59 -0.08 0.23 -0.04 2.15 1.67 2d88A8 GLN 21 HB3 -0.39 -0.01 0.00 -0.04 2.02 1.58 2d88A8 GLN 21 HG2 -1.61 0.15 0.09 -0.04 2.40 1.00 2d88A8 GLN 21 HG3 -1.32 -0.02 0.00 -0.04 2.39 1.01 2d88A8 GLN 21 HE21 -0.42 -0.00 0.03 -0.04 6.97 6.53 2d88A8 GLN 21 HE22 -0.11 -0.03 -0.04 -0.04 7.69 7.47 2d88A8 THR 22 H -0.22 0.55 0.07 -0.55 8.28 8.13 2d88A8 THR 22 HA -0.34 0.02 0.25 -0.75 4.39 3.56 2d88A8 THR 22 HB -0.29 -0.19 -0.15 -0.04 4.32 3.66 2d88A8 THR 22 HG23 -0.30 0.00 -0.04 -0.04 1.22 0.84 2d88A8 ASP 23 H -0.10 0.18 -0.93 -0.55 8.40 7.00 2d88A8 ASP 23 HA -0.04 -0.22 0.34 -0.75 4.63 3.95 2d88A8 ASP 23 HB2 -0.06 0.23 0.24 -0.04 2.71 3.09 2d88A8 ASP 23 HB3 -0.05 0.28 0.16 -0.04 2.70 3.05 2d88A8 GLY 24 H -0.01 0.01 0.20 -0.55 8.43 8.08 2d88A8 GLY 24 HA2 -0.06 -0.07 0.40 -0.51 4.01 3.78 2d88A8 GLY 24 HA3 -0.06 0.28 0.93 -0.51 4.01 4.65 2d88A8 TYR 25 H 0.19 0.52 0.01 -0.55 8.29 8.46 2d88A8 TYR 25 HA -0.21 0.13 0.47 -0.75 4.56 4.19 2d88A8 TYR 25 HB2 -0.21 0.03 0.02 -0.04 3.06 2.85 2d88A8 TYR 25 HB3 -0.31 -0.15 0.06 -0.04 2.98 2.55 2d88A8 TYR 25 HD2 -0.91 0.12 -0.05 -0.04 7.15 6.27 2d88A8 TYR 25 HE2 -0.63 0.03 -0.04 -0.04 6.85 6.17 2d88A8 ALA 26 H 0.06 0.20 0.09 -0.55 8.40 8.20 2d88A8 ALA 26 HA 0.01 0.17 0.96 -0.75 4.34 4.73 2d88A8 ALA 26 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 2d88A8 GLY 27 H 0.01 0.22 0.11 -0.55 8.43 8.22 2d88A8 GLY 27 HA2 -0.00 0.05 0.29 -0.51 4.01 3.83 2d88A8 GLY 27 HA3 0.02 0.10 0.42 -0.51 4.01 4.05 2d88A8 VAL 28 H -0.01 -0.01 -0.38 -0.55 8.24 7.30 2d88A8 VAL 28 HA -0.09 0.18 0.77 -0.75 4.13 4.24 2d88A8 VAL 28 HB -0.10 0.06 -0.20 -0.04 2.12 1.84 2d88A8 VAL 28 HG13 -0.29 0.00 -0.09 -0.04 0.97 0.55 2d88A8 VAL 28 HG23 0.07 0.03 -0.32 -0.04 0.95 0.69 2d88A8 ASN 29 H -0.06 -0.11 -0.09 -0.55 8.53 7.73 2d88A8 ASN 29 HA -0.10 0.09 0.21 -0.75 4.76 4.21 2d88A8 ASN 29 HB2 -0.05 0.03 0.07 -0.04 2.88 2.88 2d88A8 ASN 29 HB3 -0.05 -0.07 0.06 -0.04 2.79 2.68 2d88A8 ASN 29 HD21 -0.04 -0.07 -0.04 -0.04 7.03 6.84 2d88A8 ASN 29 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.60 2d88A8 VAL 30 H -0.19 0.10 0.15 -0.55 8.24 7.75 2d88A8 VAL 30 HA -0.25 -0.06 0.42 -0.75 4.13 3.48 2d88A8 VAL 30 HB -0.17 0.01 -0.05 -0.04 2.12 1.87 2d88A8 VAL 30 HG13 -0.20 -0.10 -0.11 -0.04 0.97 0.52 2d88A8 VAL 30 HG23 -0.67 0.07 -0.02 -0.04 0.95 0.29 2d88A8 THR 31 H -0.11 -0.08 0.25 -0.55 8.28 7.79 2d88A8 THR 31 HA -0.02 0.27 0.90 -0.75 4.39 4.79 2d88A8 THR 31 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 2d88A8 THR 31 HG23 -0.04 0.06 -0.18 -0.04 1.22 1.02 2d88A8 ASP 32 H -0.02 -0.06 0.21 -0.55 8.40 7.98 2d88A8 ASP 32 HA 0.08 0.30 0.74 -0.75 4.63 4.99 2d88A8 ASP 32 HB2 0.04 0.14 -0.13 -0.04 2.71 2.72 2d88A8 ASP 32 HB3 0.08 -0.31 0.08 -0.04 2.70 2.51 2d88A8 LEU 33 H 0.15 0.22 0.08 -0.55 8.37 8.27 2d88A8 LEU 33 HA 0.69 0.26 0.80 -0.75 4.35 5.34 2d88A8 LEU 33 HB2 0.11 0.01 0.09 -0.04 1.64 1.81 2d88A8 LEU 33 HB3 0.10 0.05 0.13 -0.04 1.64 1.88 2d88A8 LEU 33 HG 0.18 -0.06 -0.29 -0.04 1.64 1.44 2d88A8 LEU 33 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.96 2d88A8 LEU 33 HD23 0.37 0.04 -0.12 -0.04 0.89 1.13 2d88A8 THR 34 H 0.23 -0.08 -0.26 -0.55 8.28 7.63 2d88A8 THR 34 HA 0.14 0.28 0.80 -0.75 4.39 4.85 2d88A8 THR 34 HB 0.08 0.16 -0.00 -0.04 4.32 4.51 2d88A8 THR 34 HG23 0.07 0.03 -0.19 -0.04 1.22 1.08 2d88A8 MET 35 H 0.10 0.11 0.13 -0.55 8.47 8.26 2d88A8 MET 35 HA 0.09 0.26 0.62 -0.75 4.52 4.74 2d88A8 MET 35 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 2d88A8 MET 35 HB3 0.04 0.14 0.06 -0.04 2.03 2.23 2d88A8 MET 35 HG2 0.05 0.12 0.04 -0.04 2.63 2.80 2d88A8 MET 35 HG3 0.05 -0.14 0.12 -0.04 2.56 2.56 2d88A8 MET 35 HE3 0.02 0.03 0.03 -0.04 2.10 2.14 2d88A8 SER 36 H 0.05 -0.02 -0.01 -0.55 8.46 7.93 2d88A8 SER 36 HA -0.11 0.15 0.28 -0.75 4.49 4.06 2d88A8 SER 36 HB2 -0.18 0.16 -0.04 -0.04 3.95 3.86 2d88A8 SER 36 HB3 -0.39 0.14 0.08 -0.04 3.93 3.71 2d88A8 TRP 37 H 0.25 -0.07 -1.14 -0.55 7.97 6.46 2d88A8 TRP 37 HA -0.01 0.04 0.68 -0.75 4.62 4.57 2d88A8 TRP 37 HB2 0.03 0.12 -0.17 -0.04 3.23 3.17 2d88A8 TRP 37 HB3 0.01 0.01 -0.09 -0.04 3.23 3.12 2d88A8 TRP 37 HD1 0.03 -0.22 -0.40 -0.04 7.22 6.58 2d88A8 TRP 37 HE1 0.03 0.04 0.02 -0.04 10.20 10.25 2d88A8 TRP 37 HE3 -0.06 -0.07 -0.04 -0.04 7.59 7.37 2d88A8 TRP 37 HZ2 0.06 0.02 -0.10 -0.04 7.44 7.37 2d88A8 TRP 37 HZ3 -0.13 0.04 -0.15 -0.04 7.13 6.85 2d88A8 TRP 37 HH2 0.05 0.08 -0.12 -0.04 7.19 7.16 2d88A8 LYS 38 H 0.20 0.07 -0.04 -0.55 8.42 8.09 2d88A8 LYS 38 HA 0.13 0.01 0.27 -0.75 4.32 3.97 2d88A8 LYS 38 HB2 0.07 0.01 0.26 -0.04 1.87 2.17 2d88A8 LYS 38 HB3 0.06 0.08 -0.04 -0.04 1.79 1.84 2d88A8 LYS 38 HG2 0.08 0.06 0.02 -0.04 1.46 1.58 2d88A8 LYS 38 HG3 0.11 0.15 0.13 -0.04 1.46 1.80 2d88A8 LYS 38 HD2 0.06 -0.08 -0.06 -0.04 1.69 1.56 2d88A8 LYS 38 HD3 0.05 -0.14 0.03 -0.04 1.68 1.58 2d88A8 LYS 38 HE2 0.05 0.17 -0.09 -0.04 2.99 3.08 2d88A8 LYS 38 HE3 0.04 0.20 -0.08 -0.04 2.99 3.11 2d88A8 SER 39 H 0.04 0.20 -0.48 -0.55 8.46 7.68 2d88A8 SER 39 HA 0.02 0.05 0.36 -0.75 4.49 4.16 2d88A8 SER 39 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2d88A8 SER 39 HB3 -0.03 -0.19 0.07 -0.04 3.93 3.75 2d88A8 GLY 40 H 0.02 0.09 -0.15 -0.55 8.43 7.84 2d88A8 GLY 40 HA2 0.02 0.03 0.22 -0.51 4.01 3.77 2d88A8 GLY 40 HA3 -0.01 0.23 0.78 -0.51 4.01 4.50 2d88A8 LEU 41 H -0.02 0.22 -0.18 -0.55 8.37 7.84 2d88A8 LEU 41 HA 0.01 0.07 0.29 -0.75 4.35 3.97 2d88A8 LEU 41 HB2 0.00 -0.03 0.12 -0.04 1.64 1.70 2d88A8 LEU 41 HB3 0.23 0.04 -0.06 -0.04 1.64 1.81 2d88A8 LEU 41 HG -0.05 0.05 -0.01 -0.04 1.64 1.59 2d88A8 LEU 41 HD13 0.01 0.04 0.01 -0.04 0.93 0.94 2d88A8 LEU 41 HD23 -0.29 -0.01 -0.15 -0.04 0.89 0.40 2d88A8 ALA 42 H -0.11 0.16 -0.09 -0.55 8.40 7.80 2d88A8 ALA 42 HA -0.30 0.08 0.30 -0.75 4.34 3.67 2d88A8 ALA 42 HB3 -0.70 0.04 0.06 -0.04 1.41 0.76 2d88A8 LEU 43 H 0.11 0.10 -0.18 -0.55 8.37 7.86 2d88A8 LEU 43 HA 0.27 0.02 0.32 -0.75 4.35 4.20 2d88A8 LEU 43 HB2 0.25 -0.05 0.08 -0.04 1.64 1.88 2d88A8 LEU 43 HB3 0.01 0.17 0.07 -0.04 1.64 1.85 2d88A8 LEU 43 HG -0.10 -0.01 -0.11 -0.04 1.64 1.38 2d88A8 LEU 43 HD13 -0.68 -0.01 0.01 -0.04 0.93 0.21 2d88A8 LEU 43 HD23 -0.20 -0.00 -0.05 -0.04 0.89 0.59 2d88A8 CYS 44 H 0.05 0.47 -0.31 -0.55 8.50 8.17 2d88A8 CYS 44 HA 0.12 -0.04 0.48 -0.75 4.58 4.39 2d88A8 CYS 44 HB2 0.20 0.16 0.15 -0.04 2.97 3.43 2d88A8 CYS 44 HB3 0.20 -0.09 -0.01 -0.04 2.97 3.03 2d88A8 ALA 45 H -0.01 0.73 -0.01 -0.55 8.40 8.56 2d88A8 ALA 45 HA -0.34 -0.02 0.43 -0.75 4.34 3.66 2d88A8 ALA 45 HB3 -1.15 -0.01 0.01 -0.04 1.41 0.21 2d88A8 ILE 46 H 0.02 0.32 -0.68 -0.55 8.25 7.37 2d88A8 ILE 46 HA 0.06 0.14 0.59 -0.75 4.18 4.22 2d88A8 ILE 46 HB 0.17 0.17 0.14 -0.04 1.89 2.32 2d88A8 ILE 46 HG12 0.05 0.24 -0.18 -0.04 1.49 1.56 2d88A8 ILE 46 HG13 0.38 -0.12 -0.11 -0.04 1.21 1.32 2d88A8 ILE 46 HG23 0.54 -0.02 -0.09 -0.04 0.93 1.33 2d88A8 ILE 46 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.82 2d88A8 ILE 47 H 0.19 0.30 0.03 -0.55 8.25 8.22 2d88A8 ILE 47 HA 0.27 0.11 0.54 -0.75 4.18 4.35 2d88A8 ILE 47 HB 0.21 0.03 0.16 -0.04 1.89 2.25 2d88A8 ILE 47 HG12 0.44 0.01 0.03 -0.04 1.49 1.94 2d88A8 ILE 47 HG13 0.34 0.08 0.09 -0.04 1.21 1.67 2d88A8 ILE 47 HG23 0.19 0.03 -0.03 -0.04 0.93 1.07 2d88A8 ILE 47 HD13 0.27 -0.03 0.01 -0.04 0.88 1.09 2d88A8 HIS 48 H 0.25 0.41 -0.05 -0.55 8.41 8.48 2d88A8 HIS 48 HA 0.11 0.16 -0.01 -0.75 4.63 4.13 2d88A8 HIS 48 HB2 0.18 0.07 0.11 -0.04 3.26 3.58 2d88A8 HIS 48 HB3 0.18 0.01 0.05 -0.04 3.20 3.39 2d88A8 HIS 48 HD2 0.15 -0.11 0.22 -0.04 6.97 7.19 2d88A8 HIS 48 HE1 -0.05 0.04 -0.08 -0.04 7.75 7.62 2d88A8 ARG 49 H 0.25 0.15 -0.54 -0.55 8.46 7.76 2d88A8 ARG 49 HA 0.26 -0.01 0.23 -0.75 4.34 4.07 2d88A8 ARG 49 HB2 0.08 0.25 0.12 -0.04 1.90 2.31 2d88A8 ARG 49 HB3 0.29 0.08 -0.01 -0.04 1.80 2.11 2d88A8 ARG 49 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.55 2d88A8 ARG 49 HG3 -0.28 -0.02 -0.25 -0.04 1.67 1.09 2d88A8 ARG 49 HD2 0.10 -0.08 0.03 -0.04 3.22 3.23 2d88A8 ARG 49 HD3 -0.01 0.17 -0.06 -0.04 3.22 3.28 2d88A8 TYR 50 H 0.25 0.11 -0.71 -0.55 8.29 7.39 2d88A8 TYR 50 HA -0.11 0.14 0.84 -0.75 4.56 4.68 2d88A8 TYR 50 HB2 -0.49 0.01 0.11 -0.04 3.06 2.65 2d88A8 TYR 50 HB3 -0.31 -0.05 0.01 -0.04 2.98 2.59 2d88A8 TYR 50 HD2 -0.18 -0.05 -0.07 -0.04 7.15 6.82 2d88A8 TYR 50 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.73 2d88A8 ARG 51 H 0.04 0.51 0.09 -0.55 8.46 8.56 2d88A8 ARG 51 HA -0.04 0.19 1.01 -0.75 4.34 4.75 2d88A8 ARG 51 HB2 0.05 0.01 0.23 -0.04 1.90 2.15 2d88A8 ARG 51 HB3 0.02 -0.15 0.10 -0.04 1.80 1.73 2d88A8 ARG 51 HG2 0.02 0.13 -0.23 -0.04 1.67 1.54 2d88A8 ARG 51 HG3 0.00 0.02 -0.05 -0.04 1.67 1.60 2d88A8 ARG 51 HD2 0.04 -0.07 0.02 -0.04 3.22 3.17 2d88A8 ARG 51 HD3 0.05 0.03 -0.01 -0.04 3.22 3.24 2d88A8 PRO 52 HA -0.45 0.06 0.50 -0.51 4.44 4.04 2d88A8 PRO 52 HB2 -0.29 -0.05 -0.03 -0.04 2.28 1.87 2d88A8 PRO 52 HB3 -1.54 0.06 0.08 -0.04 2.02 0.57 2d88A8 PRO 52 HG2 -0.14 -0.06 0.05 -0.04 2.03 1.84 2d88A8 PRO 52 HG3 -0.22 0.07 0.04 -0.04 2.03 1.88 2d88A8 PRO 52 HD2 -0.10 0.05 0.25 -0.04 3.68 3.83 2d88A8 PRO 52 HD3 -0.20 0.41 -0.13 -0.04 3.65 3.69 2d88A8 ASP 53 H -0.06 0.13 -0.21 -0.55 8.40 7.71 2d88A8 ASP 53 HA 0.01 0.04 0.28 -0.75 4.63 4.21 2d88A8 ASP 53 HB2 -0.01 0.01 0.07 -0.04 2.71 2.73 2d88A8 ASP 53 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 2d88A8 LEU 54 H 0.03 0.09 -0.31 -0.55 8.37 7.63 2d88A8 LEU 54 HA 0.06 0.02 0.30 -0.75 4.35 3.97 2d88A8 LEU 54 HB2 0.10 0.01 0.07 -0.04 1.64 1.78 2d88A8 LEU 54 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.64 2d88A8 LEU 54 HG 0.06 0.01 0.05 -0.04 1.64 1.71 2d88A8 LEU 54 HD13 0.12 0.01 0.03 -0.04 0.93 1.05 2d88A8 LEU 54 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2d88A8 ILE 55 H 0.11 0.25 -0.17 -0.55 8.25 7.89 2d88A8 ILE 55 HA 0.10 0.13 0.90 -0.75 4.18 4.56 2d88A8 ILE 55 HB 0.14 -0.04 -0.05 -0.04 1.89 1.90 2d88A8 ILE 55 HG12 0.14 -0.01 -0.21 -0.04 1.49 1.36 2d88A8 ILE 55 HG13 0.09 0.00 0.03 -0.04 1.21 1.29 2d88A8 ILE 55 HG23 0.23 0.01 -0.01 -0.04 0.93 1.12 2d88A8 ILE 55 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.90 2d88A8 ASP 56 H 0.10 0.14 0.08 -0.55 8.40 8.18 2d88A8 ASP 56 HA 0.23 0.23 0.84 -0.75 4.63 5.18 2d88A8 ASP 56 HB2 0.08 0.15 0.06 -0.04 2.71 2.96 2d88A8 ASP 56 HB3 0.07 -0.09 0.16 -0.04 2.70 2.81 2d88A8 PHE 57 H 0.41 0.32 0.14 -0.55 8.34 8.66 2d88A8 PHE 57 HA 0.04 0.07 0.40 -0.75 4.62 4.38 2d88A8 PHE 57 HB2 -0.02 0.09 0.01 -0.04 3.15 3.19 2d88A8 PHE 57 HB3 -0.16 -0.00 0.06 -0.04 3.06 2.92 2d88A8 PHE 57 HD2 -0.01 0.02 -0.26 -0.04 7.28 6.99 2d88A8 PHE 57 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 2d88A8 PHE 57 HZ 0.04 0.04 -0.08 -0.04 7.32 7.28 2d88A8 ASP 58 H 0.20 0.09 -0.01 -0.55 8.40 8.14 2d88A8 ASP 58 HA 0.10 0.08 0.33 -0.75 4.63 4.39 2d88A8 ASP 58 HB2 0.08 -0.04 0.03 -0.04 2.71 2.73 2d88A8 ASP 58 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 2d88A8 SER 59 H 0.05 -0.04 -0.50 -0.55 8.46 7.42 2d88A8 SER 59 HA -0.00 0.04 0.39 -0.75 4.49 4.16 2d88A8 SER 59 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2d88A8 SER 59 HB3 0.03 -0.07 0.04 -0.04 3.93 3.90 2d88A8 LEU 60 H -0.09 0.17 -0.28 -0.55 8.37 7.63 2d88A8 LEU 60 HA -0.09 -0.04 0.41 -0.75 4.35 3.87 2d88A8 LEU 60 HB2 -0.41 0.16 0.10 -0.04 1.64 1.45 2d88A8 LEU 60 HB3 -0.22 -0.12 0.07 -0.04 1.64 1.32 2d88A8 LEU 60 HG -0.05 0.27 0.11 -0.04 1.64 1.93 2d88A8 LEU 60 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 2d88A8 LEU 60 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.75 2d88A8 ASP 61 H -0.13 0.13 0.15 -0.55 8.40 8.00 2d88A8 ASP 61 HA -0.13 0.18 0.73 -0.75 4.63 4.66 2d88A8 ASP 61 HB2 -0.06 0.23 -0.18 -0.04 2.71 2.66 2d88A8 ASP 61 HB3 -0.05 -0.16 0.08 -0.04 2.70 2.53 2d88A8 GLU 62 H -0.09 0.22 0.10 -0.55 8.60 8.30 2d88A8 GLU 62 HA -0.06 0.06 0.31 -0.75 4.29 3.83 2d88A8 GLU 62 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 2d88A8 GLU 62 HB3 -0.02 0.05 0.13 -0.04 1.99 2.10 2d88A8 GLU 62 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2d88A8 GLU 62 HG3 -0.03 -0.19 0.09 -0.04 2.34 2.17 2d88A8 GLN 63 H -0.03 0.01 -0.35 -0.55 8.47 7.55 2d88A8 GLN 63 HA -0.02 0.03 0.31 -0.75 4.36 3.93 2d88A8 GLN 63 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.08 2d88A8 GLN 63 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.95 2d88A8 GLN 63 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 2d88A8 GLN 63 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 2d88A8 GLN 63 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2d88A8 GLN 63 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 2d88A8 ASN 64 H -0.04 0.22 -0.16 -0.55 8.53 8.00 2d88A8 ASN 64 HA -0.01 -0.06 0.55 -0.75 4.76 4.49 2d88A8 ASN 64 HB2 -0.04 0.01 0.19 -0.04 2.88 3.00 2d88A8 ASN 64 HB3 -0.02 -0.15 0.09 -0.04 2.79 2.67 2d88A8 ASN 64 HD21 -0.05 -0.10 0.12 -0.04 7.03 6.96 2d88A8 ASN 64 HD22 -0.03 0.08 0.05 -0.04 7.74 7.80 2d88A8 VAL 65 H -0.00 0.04 0.33 -0.55 8.24 8.06 2d88A8 VAL 65 HA -0.00 0.38 0.97 -0.75 4.13 4.73 2d88A8 VAL 65 HB 0.01 -0.16 0.27 -0.04 2.12 2.20 2d88A8 VAL 65 HG13 0.03 0.07 0.01 -0.04 0.97 1.03 2d88A8 VAL 65 HG23 0.00 0.04 0.00 -0.04 0.95 0.95 2d88A8 GLU 66 H 0.02 0.10 0.22 -0.55 8.60 8.39 2d88A8 GLU 66 HA 0.06 0.22 0.44 -0.75 4.29 4.25 2d88A8 GLU 66 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 2d88A8 GLU 66 HB3 0.03 -0.05 0.13 -0.04 1.99 2.05 2d88A8 GLU 66 HG2 0.06 -0.15 -0.40 -0.04 2.34 1.81 2d88A8 GLU 66 HG3 0.04 0.03 -0.11 -0.04 2.34 2.25 2d88A8 LYS 67 H 0.01 0.06 -0.22 -0.55 8.42 7.72 2d88A8 LYS 67 HA 0.03 0.05 0.36 -0.75 4.32 4.00 2d88A8 LYS 67 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 2d88A8 LYS 67 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 2d88A8 LYS 67 HG2 -0.01 0.04 -0.18 -0.04 1.46 1.28 2d88A8 LYS 67 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 2d88A8 LYS 67 HD2 0.01 0.04 -0.03 -0.04 1.69 1.66 2d88A8 LYS 67 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2d88A8 LYS 67 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2d88A8 LYS 67 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 2d88A8 ASN 68 H -0.02 0.17 -0.26 -0.55 8.53 7.88 2d88A8 ASN 68 HA -0.03 -0.01 0.27 -0.75 4.76 4.23 2d88A8 ASN 68 HB2 -0.03 0.34 0.11 -0.04 2.88 3.26 2d88A8 ASN 68 HB3 -0.04 -0.13 -0.22 -0.04 2.79 2.37 2d88A8 ASN 68 HD21 -0.05 0.01 0.05 -0.04 7.03 7.01 2d88A8 ASN 68 HD22 -0.11 -0.20 0.04 -0.04 7.74 7.43 2d88A8 ASN 69 H -0.00 0.38 -0.62 -0.55 8.53 7.74 2d88A8 ASN 69 HA -0.26 0.02 0.51 -0.75 4.76 4.27 2d88A8 ASN 69 HB2 0.09 0.08 0.24 -0.04 2.88 3.26 2d88A8 ASN 69 HB3 0.12 -0.13 -0.02 -0.04 2.79 2.72 2d88A8 ASN 69 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.98 2d88A8 ASN 69 HD22 0.05 0.46 -0.22 -0.04 7.74 7.99 2d88A8 GLN 70 H 0.10 0.75 0.27 -0.55 8.47 9.03 2d88A8 GLN 70 HA 0.35 -0.19 0.46 -0.75 4.36 4.22 2d88A8 GLN 70 HB2 0.11 -0.13 0.19 -0.04 2.15 2.29 2d88A8 GLN 70 HB3 0.08 0.09 0.18 -0.04 2.02 2.33 2d88A8 GLN 70 HG2 0.07 0.00 -0.01 -0.04 2.40 2.42 2d88A8 GLN 70 HG3 0.09 0.07 -0.18 -0.04 2.39 2.34 2d88A8 GLN 70 HE21 0.16 0.07 0.19 -0.04 6.97 7.34 2d88A8 GLN 70 HE22 0.09 0.01 0.08 -0.04 7.69 7.83 2d88A8 LEU 71 H 0.04 0.73 -0.42 -0.55 8.37 8.17 2d88A8 LEU 71 HA 0.07 0.02 0.41 -0.75 4.35 4.09 2d88A8 LEU 71 HB2 0.03 -0.02 -0.03 -0.04 1.64 1.58 2d88A8 LEU 71 HB3 0.02 0.09 0.11 -0.04 1.64 1.81 2d88A8 LEU 71 HG 0.06 -0.02 -0.16 -0.04 1.64 1.48 2d88A8 LEU 71 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 2d88A8 LEU 71 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 2d88A8 ALA 72 H -0.02 0.48 0.07 -0.55 8.40 8.39 2d88A8 ALA 72 HA 0.09 -0.04 0.36 -0.75 4.34 4.00 2d88A8 ALA 72 HB3 -0.11 0.03 0.10 -0.04 1.41 1.39 2d88A8 PHE 73 H -0.16 0.61 -0.24 -0.55 8.34 7.99 2d88A8 PHE 73 HA 0.21 -0.02 0.35 -0.75 4.62 4.40 2d88A8 PHE 73 HB2 0.06 0.11 0.10 -0.04 3.15 3.38 2d88A8 PHE 73 HB3 0.05 -0.01 0.07 -0.04 3.06 3.13 2d88A8 PHE 73 HD2 0.08 -0.10 -0.11 -0.04 7.28 7.11 2d88A8 PHE 73 HE2 -0.14 -0.06 -0.18 -0.04 7.38 6.96 2d88A8 PHE 73 HZ -0.06 -0.03 -0.15 -0.04 7.32 7.04 2d88A8 ASP 74 H 0.19 0.50 -0.31 -0.55 8.40 8.23 2d88A8 ASP 74 HA 0.13 0.06 0.64 -0.75 4.63 4.70 2d88A8 ASP 74 HB2 0.11 0.10 0.22 -0.04 2.71 3.10 2d88A8 ASP 74 HB3 0.09 -0.04 0.18 -0.04 2.70 2.89 2d88A8 ILE 75 H 0.11 0.63 0.14 -0.55 8.25 8.57 2d88A8 ILE 75 HA 0.08 0.04 0.35 -0.75 4.18 3.90 2d88A8 ILE 75 HB 0.12 -0.05 0.05 -0.04 1.89 1.98 2d88A8 ILE 75 HG12 0.08 0.05 -0.01 -0.04 1.49 1.57 2d88A8 ILE 75 HG13 0.08 -0.04 -0.08 -0.04 1.21 1.13 2d88A8 ILE 75 HG23 0.10 -0.00 -0.24 -0.04 0.93 0.75 2d88A8 ILE 75 HD13 0.07 0.04 0.01 -0.04 0.88 0.95 2d88A8 ALA 76 H 0.18 0.66 -0.02 -0.55 8.40 8.67 2d88A8 ALA 76 HA 0.13 -0.06 0.38 -0.75 4.34 4.03 2d88A8 ALA 76 HB3 0.28 0.05 0.05 -0.04 1.41 1.75 2d88A8 GLU 77 H 0.15 0.36 -0.20 -0.55 8.60 8.36 2d88A8 GLU 77 HA 0.02 -0.19 -0.01 -0.75 4.29 3.35 2d88A8 GLU 77 HB2 0.12 0.18 0.09 -0.04 2.09 2.44 2d88A8 GLU 77 HB3 0.08 0.04 0.01 -0.04 1.99 2.07 2d88A8 GLU 77 HG2 0.03 0.00 -0.16 -0.04 2.34 2.17 2d88A8 GLU 77 HG3 0.04 -0.02 -0.54 -0.04 2.34 1.78 2d88A8 LYS 78 H 0.07 0.56 -0.38 -0.55 8.42 8.12 2d88A8 LYS 78 HA 0.04 -0.04 0.37 -0.75 4.32 3.93 2d88A8 LYS 78 HB2 0.07 0.08 0.25 -0.04 1.87 2.22 2d88A8 LYS 78 HB3 0.05 -0.08 -0.03 -0.04 1.79 1.69 2d88A8 LYS 78 HG2 0.04 -0.05 0.02 -0.04 1.46 1.43 2d88A8 LYS 78 HG3 0.06 0.11 -0.09 -0.04 1.46 1.50 2d88A8 LYS 78 HD2 0.05 -0.06 -0.13 -0.04 1.69 1.51 2d88A8 LYS 78 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.64 2d88A8 LYS 78 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 2d88A8 LYS 78 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 2d88A8 GLU 79 H 0.05 0.62 -0.04 -0.55 8.60 8.68 2d88A8 GLU 79 HA 0.03 0.16 0.90 -0.75 4.29 4.62 2d88A8 GLU 79 HB2 0.06 -0.10 0.17 -0.04 2.09 2.18 2d88A8 GLU 79 HB3 0.05 -0.02 0.02 -0.04 1.99 1.99 2d88A8 GLU 79 HG2 0.05 -0.02 -0.16 -0.04 2.34 2.16 2d88A8 GLU 79 HG3 0.06 -0.07 -0.01 -0.04 2.34 2.28 2d88A8 LEU 80 H 0.03 0.08 0.25 -0.55 8.37 8.19 2d88A8 LEU 80 HA -0.04 0.01 0.39 -0.75 4.35 3.96 2d88A8 LEU 80 HB2 -0.14 -0.06 0.05 -0.04 1.64 1.44 2d88A8 LEU 80 HB3 -0.26 -0.01 0.05 -0.04 1.64 1.37 2d88A8 LEU 80 HG 0.07 -0.01 0.17 -0.04 1.64 1.84 2d88A8 LEU 80 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2d88A8 LEU 80 HD23 0.16 0.01 0.05 -0.04 0.89 1.06 2d88A8 GLY 81 H -0.03 0.55 -0.19 -0.55 8.43 8.21 2d88A8 GLY 81 HA2 -0.02 0.27 0.27 -0.51 4.01 4.01 2d88A8 GLY 81 HA3 -0.05 0.14 0.68 -0.51 4.01 4.26 2d88A8 ILE 82 H -0.15 0.05 -0.53 -0.55 8.25 7.08 2d88A8 ILE 82 HA -0.10 0.05 0.41 -0.75 4.18 3.78 2d88A8 ILE 82 HB -0.37 -0.10 -0.05 -0.04 1.89 1.33 2d88A8 ILE 82 HG12 -0.35 0.03 -0.11 -0.04 1.49 1.01 2d88A8 ILE 82 HG13 -0.36 0.06 -0.21 -0.04 1.21 0.66 2d88A8 ILE 82 HG23 -0.19 -0.00 -0.17 -0.04 0.93 0.52 2d88A8 ILE 82 HD13 -1.06 -0.02 -0.23 -0.04 0.88 -0.47 2d88A8 SER 83 H 0.02 0.14 0.20 -0.55 8.46 8.27 2d88A8 SER 83 HA 0.08 0.12 0.45 -0.75 4.49 4.38 2d88A8 SER 83 HB2 0.03 0.03 0.03 -0.04 3.95 4.00 2d88A8 SER 83 HB3 0.02 0.05 0.13 -0.04 3.93 4.09 2d88A8 PRO 84 HA 0.08 -0.02 0.46 -0.51 4.44 4.45 2d88A8 PRO 84 HB2 -0.42 0.06 -0.00 -0.04 2.28 1.88 2d88A8 PRO 84 HB3 0.21 0.01 0.19 -0.04 2.02 2.39 2d88A8 PRO 84 HG2 -0.05 -0.04 0.07 -0.04 2.03 1.97 2d88A8 PRO 84 HG3 0.08 0.11 0.07 -0.04 2.03 2.24 2d88A8 PRO 84 HD2 0.05 0.04 0.23 -0.04 3.68 3.95 2d88A8 PRO 84 HD3 0.14 0.33 0.31 -0.04 3.65 4.38 2d88A8 ILE 85 H -0.70 0.10 0.18 -0.55 8.25 7.28 2d88A8 ILE 85 HA -0.16 0.19 0.60 -0.75 4.18 4.05 2d88A8 ILE 85 HB -0.16 -0.04 0.05 -0.04 1.89 1.70 2d88A8 ILE 85 HG12 -1.01 0.04 0.08 -0.04 1.49 0.55 2d88A8 ILE 85 HG13 -0.45 -0.02 -0.07 -0.04 1.21 0.63 2d88A8 ILE 85 HG23 0.00 0.04 0.01 -0.04 0.93 0.94 2d88A8 ILE 85 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.57 2d88A8 MET 86 H -0.73 0.10 -0.01 -0.55 8.47 7.28 2d88A8 MET 86 HA -0.27 0.21 0.70 -0.75 4.52 4.41 2d88A8 MET 86 HB2 -0.33 -0.01 -0.13 -0.04 2.15 1.64 2d88A8 MET 86 HB3 -0.19 -0.05 -0.03 -0.04 2.03 1.72 2d88A8 MET 86 HG2 -0.15 0.17 -0.09 -0.04 2.63 2.51 2d88A8 MET 86 HG3 -0.20 -0.09 -0.46 -0.04 2.56 1.77 2d88A8 MET 86 HE3 -0.03 -0.02 -0.11 -0.04 2.10 1.91 2d88A8 THR 87 H -0.20 0.14 0.11 -0.55 8.28 7.78 2d88A8 THR 87 HA -0.26 0.28 0.84 -0.75 4.39 4.49 2d88A8 THR 87 HB -0.03 0.00 0.08 -0.04 4.32 4.33 2d88A8 THR 87 HG23 -0.10 0.05 -0.08 -0.04 1.22 1.06 2d88A8 GLY 88 H 0.20 0.29 0.14 -0.55 8.43 8.51 2d88A8 GLY 88 HA2 0.32 0.10 0.33 -0.51 4.01 4.25 2d88A8 GLY 88 HA3 0.18 0.13 0.44 -0.51 4.01 4.25 2d88A8 LYS 89 H 0.05 0.05 -0.43 -0.55 8.42 7.53 2d88A8 LYS 89 HA 0.03 0.09 0.46 -0.75 4.32 4.15 2d88A8 LYS 89 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 2d88A8 LYS 89 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 2d88A8 LYS 89 HG2 0.01 0.03 -0.07 -0.04 1.46 1.38 2d88A8 LYS 89 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 2d88A8 LYS 89 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2d88A8 LYS 89 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2d88A8 LYS 89 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2d88A8 LYS 89 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2d88A8 GLU 90 H -0.01 0.11 0.00 -0.55 8.60 8.16 2d88A8 GLU 90 HA -0.00 0.05 0.42 -0.75 4.29 4.00 2d88A8 GLU 90 HB2 -0.06 -0.07 0.19 -0.04 2.09 2.10 2d88A8 GLU 90 HB3 -0.04 0.03 0.05 -0.04 1.99 1.99 2d88A8 GLU 90 HG2 -0.03 0.05 0.07 -0.04 2.34 2.39 2d88A8 GLU 90 HG3 -0.03 -0.05 0.10 -0.04 2.34 2.32 2d88A8 MET 91 H 0.04 0.44 -0.46 -0.55 8.47 7.95 2d88A8 MET 91 HA 0.05 0.01 0.38 -0.75 4.52 4.20 2d88A8 MET 91 HB2 0.17 -0.12 -0.15 -0.04 2.15 2.01 2d88A8 MET 91 HB3 0.16 0.15 0.01 -0.04 2.03 2.31 2d88A8 MET 91 HG2 0.18 0.03 -0.12 -0.04 2.63 2.68 2d88A8 MET 91 HG3 0.11 0.11 -0.12 -0.04 2.56 2.62 2d88A8 MET 91 HE3 0.20 0.01 -0.20 -0.04 2.10 2.07 2d88A8 ALA 92 H 0.05 0.35 -0.10 -0.55 8.40 8.16 2d88A8 ALA 92 HA 0.04 0.12 0.52 -0.75 4.34 4.27 2d88A8 ALA 92 HB3 0.03 -0.04 0.14 -0.04 1.41 1.50 2d88A8 SER 93 H 0.02 0.34 -0.17 -0.55 8.46 8.10 2d88A8 SER 93 HA 0.01 0.07 0.59 -0.75 4.49 4.41 2d88A8 SER 93 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 2d88A8 SER 93 HB3 0.01 -0.06 0.14 -0.04 3.93 3.97 2d88A8 VAL 94 H 0.01 0.46 0.01 -0.55 8.24 8.18 2d88A8 VAL 94 HA 0.01 -0.08 0.34 -0.75 4.13 3.65 2d88A8 VAL 94 HB 0.00 0.13 0.15 -0.04 2.12 2.37 2d88A8 VAL 94 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 2d88A8 VAL 94 HG23 0.00 -0.09 -0.00 -0.04 0.95 0.82 2d88A8 GLY 95 H 0.01 0.03 0.16 -0.55 8.43 8.09 2d88A8 GLY 95 HA2 0.02 0.21 0.57 -0.51 4.01 4.30 2d88A8 GLY 95 HA3 0.01 -0.04 0.34 -0.51 4.01 3.82 2d88A8 GLU 96 H 0.02 0.06 -0.03 -0.55 8.60 8.10 2d88A8 GLU 96 HA 0.04 0.14 0.43 -0.75 4.29 4.14 2d88A8 GLU 96 HB2 0.02 0.10 -0.30 -0.04 2.09 1.87 2d88A8 GLU 96 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.91 2d88A8 GLU 96 HG2 0.04 0.11 -0.06 -0.04 2.34 2.39 2d88A8 GLU 96 HG3 0.04 -0.03 0.06 -0.04 2.34 2.37 2d88A8 PRO 97 HA 0.01 0.08 0.39 -0.51 4.44 4.41 2d88A8 PRO 97 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 2d88A8 PRO 97 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 2d88A8 PRO 97 HG2 0.07 -0.13 0.02 -0.04 2.03 1.95 2d88A8 PRO 97 HG3 0.10 0.24 0.05 -0.04 2.03 2.38 2d88A8 PRO 97 HD2 0.06 0.01 0.05 -0.04 3.68 3.76 2d88A8 PRO 97 HD3 0.06 0.26 0.01 -0.04 3.65 3.95 2d88A8 ASP 98 H -0.00 0.13 0.14 -0.55 8.40 8.12 2d88A8 ASP 98 HA 0.01 0.22 0.82 -0.75 4.63 4.92 2d88A8 ASP 98 HB2 -0.00 0.13 0.10 -0.04 2.71 2.90 2d88A8 ASP 98 HB3 -0.01 -0.14 0.15 -0.04 2.70 2.66 2d88A8 LYS 99 H 0.01 0.25 0.15 -0.55 8.42 8.28 2d88A8 LYS 99 HA 0.02 0.14 0.33 -0.75 4.32 4.05 2d88A8 LYS 99 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 2d88A8 LYS 99 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 2d88A8 LYS 99 HG2 0.02 0.06 0.00 -0.04 1.46 1.49 2d88A8 LYS 99 HG3 0.01 0.00 -0.16 -0.04 1.46 1.27 2d88A8 LYS 99 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 2d88A8 LYS 99 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 2d88A8 LYS 99 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.99 2d88A8 LYS 99 HE3 0.03 0.08 0.02 -0.04 2.99 3.07 2d88A8 LEU 100 H 0.00 0.07 -0.19 -0.55 8.37 7.70 2d88A8 LEU 100 HA -0.01 0.09 0.38 -0.75 4.35 4.06 2d88A8 LEU 100 HB2 -0.00 -0.07 0.12 -0.04 1.64 1.65 2d88A8 LEU 100 HB3 -0.00 0.09 0.00 -0.04 1.64 1.69 2d88A8 LEU 100 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 2d88A8 LEU 100 HD13 -0.00 0.02 0.03 -0.04 0.93 0.93 2d88A8 LEU 100 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 2d88A8 SER 101 H -0.01 0.06 -0.05 -0.55 8.46 7.91 2d88A8 SER 101 HA 0.00 0.06 0.34 -0.75 4.49 4.13 2d88A8 SER 101 HB2 -0.03 0.06 0.03 -0.04 3.95 3.97 2d88A8 SER 101 HB3 -0.02 0.01 0.13 -0.04 3.93 4.01 2d88A8 MET 102 H -0.02 0.55 -0.22 -0.55 8.47 8.24 2d88A8 MET 102 HA -0.05 -0.04 0.34 -0.75 4.52 4.02 2d88A8 MET 102 HB2 -0.04 0.07 0.14 -0.04 2.15 2.29 2d88A8 MET 102 HB3 -0.17 -0.02 0.00 -0.04 2.03 1.80 2d88A8 MET 102 HG2 -0.01 -0.05 -0.02 -0.04 2.63 2.51 2d88A8 MET 102 HG3 0.01 0.08 -0.03 -0.04 2.56 2.58 2d88A8 MET 102 HE3 -0.24 -0.01 -0.13 -0.04 2.10 1.68 2d88A8 VAL 103 H -0.04 0.66 0.05 -0.55 8.24 8.37 2d88A8 VAL 103 HA -0.08 -0.08 0.37 -0.75 4.13 3.58 2d88A8 VAL 103 HB -0.02 0.09 0.24 -0.04 2.12 2.39 2d88A8 VAL 103 HG13 -0.03 -0.04 -0.07 -0.04 0.97 0.79 2d88A8 VAL 103 HG23 -0.01 -0.06 0.09 -0.04 0.95 0.93 2d88A8 MET 104 H -0.01 0.70 -0.04 -0.55 8.47 8.57 2d88A8 MET 104 HA -0.01 -0.02 0.34 -0.75 4.52 4.08 2d88A8 MET 104 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 2d88A8 MET 104 HB3 0.02 0.01 -0.02 -0.04 2.03 1.99 2d88A8 MET 104 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 2d88A8 MET 104 HG3 -0.00 0.04 -0.06 -0.04 2.56 2.49 2d88A8 MET 104 HE3 -0.00 -0.02 -0.12 -0.04 2.10 1.91 2d88A8 TYR 105 H 0.11 0.69 0.03 -0.55 8.29 8.57 2d88A8 TYR 105 HA 0.01 0.03 0.36 -0.75 4.56 4.20 2d88A8 TYR 105 HB2 -0.01 -0.04 0.13 -0.04 3.06 3.09 2d88A8 TYR 105 HB3 -0.06 0.06 0.20 -0.04 2.98 3.14 2d88A8 TYR 105 HD2 -0.00 0.04 -0.01 -0.04 7.15 7.13 2d88A8 TYR 105 HE2 0.15 0.15 -0.18 -0.04 6.85 6.93 2d88A8 LEU 106 H -0.03 0.70 0.01 -0.55 8.37 8.51 2d88A8 LEU 106 HA -0.25 -0.04 0.37 -0.75 4.35 3.67 2d88A8 LEU 106 HB2 -0.21 0.11 0.11 -0.04 1.64 1.62 2d88A8 LEU 106 HB3 -0.29 -0.08 -0.03 -0.04 1.64 1.20 2d88A8 LEU 106 HG -0.41 0.14 0.08 -0.04 1.64 1.41 2d88A8 LEU 106 HD13 -0.79 -0.05 -0.17 -0.04 0.93 -0.12 2d88A8 LEU 106 HD23 -1.87 -0.03 -0.04 -0.04 0.89 -1.09 2d88A8 THR 107 H -0.07 0.79 -0.16 -0.55 8.28 8.29 2d88A8 THR 107 HA -0.01 -0.13 0.33 -0.75 4.39 3.82 2d88A8 THR 107 HB -0.04 0.27 0.11 -0.04 4.32 4.62 2d88A8 THR 107 HG23 0.01 -0.04 0.02 -0.04 1.22 1.16 2d88A8 GLN 108 H -0.11 0.62 -0.72 -0.55 8.47 7.72 2d88A8 GLN 108 HA -0.18 -0.00 0.41 -0.75 4.36 3.83 2d88A8 GLN 108 HB2 -0.34 0.09 0.15 -0.04 2.15 2.00 2d88A8 GLN 108 HB3 -0.35 -0.07 -0.01 -0.04 2.02 1.56 2d88A8 GLN 108 HG2 -0.12 -0.07 0.02 -0.04 2.40 2.18 2d88A8 GLN 108 HG3 -0.11 0.19 0.14 -0.04 2.39 2.57 2d88A8 GLN 108 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 2d88A8 GLN 108 HE22 -0.12 0.01 -0.01 -0.04 7.69 7.54 2d88A8 PHE 109 H 0.13 0.48 0.11 -0.55 8.34 8.50 2d88A8 PHE 109 HA -0.30 0.07 0.42 -0.75 4.62 4.05 2d88A8 PHE 109 HB2 -0.00 0.03 0.13 -0.04 3.15 3.26 2d88A8 PHE 109 HB3 0.17 0.01 -0.04 -0.04 3.06 3.16 2d88A8 PHE 109 HD2 -0.13 0.08 0.02 -0.04 7.28 7.21 2d88A8 PHE 109 HE2 -0.41 -0.02 -0.07 -0.04 7.38 6.85 2d88A8 PHE 109 HZ 0.11 0.00 -0.09 -0.04 7.32 7.30 2d88A8 TYR 110 H 0.00 0.35 -0.22 -0.55 8.29 7.87 2d88A8 TYR 110 HA -1.80 0.11 0.29 -0.75 4.56 2.40 2d88A8 TYR 110 HB2 -0.48 -0.02 -0.02 -0.04 3.06 2.50 2d88A8 TYR 110 HB3 -0.31 0.01 0.07 -0.04 2.98 2.71 2d88A8 TYR 110 HD2 -1.02 0.04 -0.00 -0.04 7.15 6.12 2d88A8 TYR 110 HE2 -0.22 0.04 -0.05 -0.04 6.85 6.58 2d88A8 GLU 111 H -0.19 0.62 0.01 -0.55 8.60 8.49 2d88A8 GLU 111 HA -0.79 -0.03 0.36 -0.75 4.29 3.08 2d88A8 GLU 111 HB2 -0.21 0.17 0.13 -0.04 2.09 2.13 2d88A8 GLU 111 HB3 -0.22 -0.04 0.06 -0.04 1.99 1.74 2d88A8 GLU 111 HG2 -0.04 -0.07 0.06 -0.04 2.34 2.25 2d88A8 GLU 111 HG3 0.07 0.12 0.11 -0.04 2.34 2.60 2d88A8 MET 112 H -0.51 0.18 -0.98 -0.55 8.47 6.61 2d88A8 MET 112 HA -0.41 0.03 0.57 -0.75 4.52 3.96 2d88A8 MET 112 HB2 -0.56 0.12 0.13 -0.04 2.15 1.80 2d88A8 MET 112 HB3 -1.05 0.16 0.14 -0.04 2.03 1.25 2d88A8 MET 112 HG2 -0.99 -0.07 0.02 -0.04 2.63 1.55 2d88A8 MET 112 HG3 -0.86 -0.03 0.08 -0.04 2.56 1.71 2d88A8 MET 112 HE3 -0.31 0.05 0.02 -0.04 2.10 1.82 2d88A8 PHE 113 H -0.58 0.53 -0.11 -0.55 8.34 7.63 2d88A8 PHE 113 HA -0.10 0.08 0.84 -0.75 4.62 4.68 2d88A8 PHE 113 HB2 0.17 0.02 0.09 -0.04 3.15 3.40 2d88A8 PHE 113 HB3 -0.42 -0.04 0.17 -0.04 3.06 2.73 2d88A8 PHE 113 HD2 -0.01 0.02 0.01 -0.04 7.28 7.26 2d88A8 PHE 113 HE2 0.02 -0.06 -0.02 -0.04 7.38 7.28 2d88A8 PHE 113 HZ -0.03 -0.06 0.01 -0.04 7.32 7.20 2d88A8 LYS 114 H -0.43 0.15 -0.16 -0.55 8.42 7.42 2d88A8 LYS 114 HA -0.43 0.09 0.56 -0.75 4.32 3.79 2d88A8 LYS 114 HB2 -0.66 -0.03 -0.05 -0.04 1.87 1.09 2d88A8 LYS 114 HB3 -1.96 -0.06 -0.22 -0.04 1.79 -0.48 2d88A8 LYS 114 HG2 -0.51 0.25 0.13 -0.04 1.46 1.30 2d88A8 LYS 114 HG3 -0.28 -0.02 -0.01 -0.04 1.46 1.10 2d88A8 LYS 114 HD2 -0.66 -0.09 -0.02 -0.04 1.69 0.87 2d88A8 LYS 114 HD3 -0.29 0.05 0.08 -0.04 1.68 1.48 2d88A8 LYS 114 HE2 -0.09 -0.04 -0.02 -0.04 2.99 2.80 2d88A8 LYS 114 HE3 -0.13 0.02 -0.06 -0.04 2.99 2.77 2d88A8 ASP 115 H -0.12 0.06 -0.05 -0.55 8.40 7.74 2d88A8 ASP 115 HA 0.01 0.06 0.37 -0.75 4.63 4.32 2d88A8 ASP 115 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 2d88A8 ASP 115 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 2d88A8 SER 116 H 0.14 -0.05 -0.28 -0.55 8.46 7.73 2d88A8 SER 116 HA 0.14 -0.07 0.27 -0.75 4.49 4.09 2d88A8 SER 116 HB2 0.31 -0.05 0.07 -0.04 3.95 4.25 2d88A8 SER 116 HB3 0.50 0.16 -0.06 -0.04 3.93 4.50 2d88A8 GLY 117 H 0.10 -0.01 0.16 -0.55 8.43 8.14 2d88A8 GLY 117 HA2 0.06 -0.09 0.31 -0.51 4.01 3.78 2d88A8 GLY 117 HA3 0.12 0.26 0.90 -0.51 4.01 4.78 2d88A8 PRO 118 HA 0.04 -0.02 0.46 -0.51 4.44 4.41 2d88A8 PRO 118 HB2 0.05 0.04 -0.06 -0.04 2.28 2.27 2d88A8 PRO 118 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 2d88A8 PRO 118 HG2 0.08 0.07 0.03 -0.04 2.03 2.17 2d88A8 PRO 118 HG3 0.06 -0.01 0.06 -0.04 2.03 2.10 2d88A8 PRO 118 HD2 0.11 0.29 0.27 -0.04 3.68 4.31 2d88A8 PRO 118 HD3 0.06 0.05 0.19 -0.04 3.65 3.90 2d88A8 SER 119 H 0.03 0.06 0.17 -0.55 8.46 8.18 2d88A8 SER 119 HA 0.04 0.25 0.80 -0.75 4.49 4.82 2d88A8 SER 119 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 2d88A8 SER 119 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.87 2d88A8 SER 120 H 0.03 0.29 0.08 -0.55 8.46 8.31 2d88A8 SER 120 HA 0.03 0.07 0.83 -0.75 4.49 4.66 2d88A8 SER 120 HB2 0.05 0.07 0.04 -0.04 3.95 4.06 2d88A8 SER 120 HB3 0.04 0.00 -0.04 -0.04 3.93 3.88 2d88A8 GLY 121 H 0.02 0.12 -0.01 -0.55 8.43 8.02 2d88A8 GLY 121 HA2 0.02 0.23 0.56 -0.51 4.01 4.31 2d88A8 GLY 121 HA3 0.01 0.05 0.12 -0.51 4.01 3.69