============================================================================= 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. TRP 16 1.040 2.791 -16.266 7.544 -99.200 -91.000 TRP6 16 1.020 5.136 -16.442 7.348 -99.200 -91.000 PHE 18 1.000 3.047 -18.847 -0.893 -99.200 -91.000 TRP 28 1.040 4.185 -17.540 -7.625 -99.200 -91.000 TRP6 28 1.020 3.152 -15.429 -7.414 -99.200 -91.000 TRP 32 1.040 4.347 -11.208 8.764 -99.200 -91.000 TRP6 32 1.020 2.242 -12.265 8.896 -99.200 -91.000 PHE 33 1.000 4.838 -9.414 0.870 -99.200 -91.000 PHE 41 1.000 8.186 -0.896 5.703 -99.200 -91.000 TYR 42 0.840 10.330 -7.868 1.588 -99.200 -91.000 TYR 43 0.840 8.665 -6.997 8.655 -99.200 -91.000 PHE 60 1.000 2.633 1.563 -6.042 -99.200 -91.000 HIS 75 0.900 -8.142 -18.347 -4.375 -99.200 -91.000 PHE 77 1.000 -3.020 -9.246 -3.540 -99.200 -91.000 HIS 81 0.900 3.520 5.057 -8.399 -99.200 -91.000 TYR 87 0.840 6.491 -3.799 -5.716 -99.200 -91.000 PHE 88 1.000 2.309 -9.672 -11.227 -99.200 -91.000 PHE 89 1.000 2.549 -8.115 -3.177 -99.200 -91.000 TRP 100 1.040 -3.749 -9.456 1.974 -99.200 -91.000 TRP6 100 1.020 -2.085 -8.120 2.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9yA5 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.62 2d9yA5 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.61 2d9yA5 SER 2 H -0.00 0.15 0.04 -0.55 8.46 8.10 2d9yA5 SER 2 HA -0.00 0.12 0.87 -0.75 4.49 4.72 2d9yA5 SER 2 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 2d9yA5 SER 2 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 2d9yA5 SER 3 H -0.00 0.18 0.12 -0.55 8.46 8.21 2d9yA5 SER 3 HA -0.00 0.07 0.28 -0.75 4.49 4.09 2d9yA5 SER 3 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 2d9yA5 SER 3 HB3 -0.00 0.04 -0.08 -0.04 3.93 3.85 2d9yA5 GLY 4 H -0.00 -0.02 -0.20 -0.55 8.43 7.65 2d9yA5 GLY 4 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 2d9yA5 GLY 4 HA3 -0.00 0.17 0.54 -0.51 4.01 4.21 2d9yA5 SER 5 H -0.00 0.09 0.08 -0.55 8.46 8.09 2d9yA5 SER 5 HA 0.00 0.22 0.91 -0.75 4.49 4.86 2d9yA5 SER 5 HB2 -0.00 -0.05 -0.12 -0.04 3.95 3.73 2d9yA5 SER 5 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 2d9yA5 SER 6 H 0.00 0.14 0.13 -0.55 8.46 8.19 2d9yA5 SER 6 HA 0.00 0.15 0.69 -0.75 4.49 4.58 2d9yA5 SER 6 HB2 0.00 0.02 0.04 -0.04 3.95 3.98 2d9yA5 SER 6 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2d9yA5 GLY 7 H 0.01 0.23 0.15 -0.55 8.43 8.27 2d9yA5 GLY 7 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 2d9yA5 GLY 7 HA3 0.00 0.14 0.75 -0.51 4.01 4.39 2d9yA5 ASN 8 H 0.00 0.12 0.11 -0.55 8.53 8.22 2d9yA5 ASN 8 HA 0.01 0.08 0.61 -0.75 4.76 4.70 2d9yA5 ASN 8 HB2 -0.00 0.03 0.04 -0.04 2.88 2.92 2d9yA5 ASN 8 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.83 2d9yA5 ASN 8 HD21 -0.00 -0.02 0.06 -0.04 7.03 7.03 2d9yA5 ASN 8 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 2d9yA5 ALA 9 H 0.01 0.16 0.22 -0.55 8.40 8.25 2d9yA5 ALA 9 HA 0.00 0.21 0.92 -0.75 4.34 4.72 2d9yA5 ALA 9 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2d9yA5 PRO 10 HA 0.00 0.02 0.42 -0.51 4.44 4.38 2d9yA5 PRO 10 HB2 -0.01 0.15 0.01 -0.04 2.28 2.39 2d9yA5 PRO 10 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2d9yA5 PRO 10 HG2 -0.01 0.07 -0.00 -0.04 2.03 2.05 2d9yA5 PRO 10 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2d9yA5 PRO 10 HD2 -0.00 0.09 0.21 -0.04 3.68 3.93 2d9yA5 PRO 10 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 2d9yA5 VAL 11 H 0.01 0.05 0.13 -0.55 8.24 7.88 2d9yA5 VAL 11 HA 0.02 0.07 0.48 -0.75 4.13 3.95 2d9yA5 VAL 11 HB 0.01 -0.03 0.02 -0.04 2.12 2.09 2d9yA5 VAL 11 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2d9yA5 VAL 11 HG23 0.03 -0.00 0.00 -0.04 0.95 0.95 2d9yA5 THR 12 H -0.01 0.43 0.28 -0.55 8.28 8.43 2d9yA5 THR 12 HA -0.05 0.13 0.66 -0.75 4.39 4.38 2d9yA5 THR 12 HB -0.06 -0.03 0.04 -0.04 4.32 4.23 2d9yA5 THR 12 HG23 -0.08 -0.02 -0.04 -0.04 1.22 1.04 2d9yA5 LYS 13 H -0.09 0.36 0.25 -0.55 8.42 8.39 2d9yA5 LYS 13 HA -0.23 0.17 0.65 -0.75 4.32 4.16 2d9yA5 LYS 13 HB2 -0.43 0.08 -0.26 -0.04 1.87 1.22 2d9yA5 LYS 13 HB3 -0.73 -0.07 -0.06 -0.04 1.79 0.88 2d9yA5 LYS 13 HG2 -1.44 -0.04 -0.10 -0.04 1.46 -0.16 2d9yA5 LYS 13 HG3 -0.55 0.05 0.11 -0.04 1.46 1.03 2d9yA5 LYS 13 HD2 -0.60 0.07 -0.06 -0.04 1.69 1.07 2d9yA5 LYS 13 HD3 -1.14 -0.05 -0.10 -0.04 1.68 0.35 2d9yA5 LYS 13 HE2 -1.17 -0.05 -0.26 -0.04 2.99 1.46 2d9yA5 LYS 13 HE3 -2.38 -0.02 -0.12 -0.04 2.99 0.43 2d9yA5 ALA 14 H -0.24 0.26 0.15 -0.55 8.40 8.03 2d9yA5 ALA 14 HA -0.09 0.19 0.82 -0.75 4.34 4.51 2d9yA5 ALA 14 HB3 0.08 -0.01 -0.04 -0.04 1.41 1.40 2d9yA5 GLY 15 H -0.73 0.76 0.35 -0.55 8.43 8.27 2d9yA5 GLY 15 HA2 0.01 0.03 0.45 -0.51 4.01 4.00 2d9yA5 GLY 15 HA3 0.29 0.06 0.35 -0.51 4.01 4.19 2d9yA5 TRP 16 H 0.80 0.13 0.15 -0.55 7.97 8.51 2d9yA5 TRP 16 HA 0.48 0.08 0.60 -0.75 4.62 5.02 2d9yA5 TRP 16 HB2 0.40 -0.04 0.20 -0.04 3.23 3.75 2d9yA5 TRP 16 HB3 0.35 0.05 -0.03 -0.04 3.23 3.56 2d9yA5 TRP 16 HD1 0.52 0.00 0.06 -0.04 7.22 7.77 2d9yA5 TRP 16 HE1 -0.22 0.01 0.01 -0.04 10.20 9.95 2d9yA5 TRP 16 HE3 0.25 0.04 -0.31 -0.04 7.59 7.52 2d9yA5 TRP 16 HZ2 -0.18 -0.11 0.07 -0.04 7.44 7.17 2d9yA5 TRP 16 HZ3 0.14 0.22 -0.04 -0.04 7.13 7.41 2d9yA5 TRP 16 HH2 0.03 0.03 0.19 -0.04 7.19 7.40 2d9yA5 LEU 17 H 0.38 0.58 0.51 -0.55 8.37 9.29 2d9yA5 LEU 17 HA 0.25 0.16 0.95 -0.75 4.35 4.96 2d9yA5 LEU 17 HB2 -0.36 0.04 0.06 -0.04 1.64 1.33 2d9yA5 LEU 17 HB3 -0.45 0.02 -0.14 -0.04 1.64 1.02 2d9yA5 LEU 17 HG -0.44 -0.03 -0.40 -0.04 1.64 0.73 2d9yA5 LEU 17 HD13 -1.99 -0.01 -0.17 -0.04 0.93 -1.28 2d9yA5 LEU 17 HD23 -0.23 0.01 -0.23 -0.04 0.89 0.40 2d9yA5 PHE 18 H 0.45 0.37 0.19 -0.55 8.34 8.80 2d9yA5 PHE 18 HA 0.32 0.10 0.60 -0.75 4.62 4.89 2d9yA5 PHE 18 HB2 0.09 0.05 0.17 -0.04 3.15 3.42 2d9yA5 PHE 18 HB3 0.50 -0.02 -0.20 -0.04 3.06 3.29 2d9yA5 PHE 18 HD2 0.21 -0.02 -0.19 -0.04 7.28 7.24 2d9yA5 PHE 18 HE2 0.12 0.02 -0.06 -0.04 7.38 7.42 2d9yA5 PHE 18 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 2d9yA5 LYS 19 H 0.31 0.49 0.17 -0.55 8.42 8.84 2d9yA5 LYS 19 HA 0.21 0.22 0.85 -0.75 4.32 4.84 2d9yA5 LYS 19 HB2 0.49 -0.02 0.03 -0.04 1.87 2.33 2d9yA5 LYS 19 HB3 0.10 0.01 0.13 -0.04 1.79 1.99 2d9yA5 LYS 19 HG2 0.03 0.15 -0.04 -0.04 1.46 1.56 2d9yA5 LYS 19 HG3 0.41 -0.03 -0.01 -0.04 1.46 1.79 2d9yA5 LYS 19 HD2 -0.19 -0.05 -0.09 -0.04 1.69 1.32 2d9yA5 LYS 19 HD3 -0.13 0.00 -0.06 -0.04 1.68 1.44 2d9yA5 LYS 19 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 2d9yA5 LYS 19 HE3 0.23 -0.03 -0.09 -0.04 2.99 3.07 2d9yA5 GLN 20 H -0.28 0.28 0.21 -0.55 8.47 8.13 2d9yA5 GLN 20 HA -1.18 0.01 0.43 -0.75 4.36 2.86 2d9yA5 GLN 20 HB2 -1.11 -0.05 0.15 -0.04 2.15 1.10 2d9yA5 GLN 20 HB3 -0.47 0.06 0.08 -0.04 2.02 1.65 2d9yA5 GLN 20 HG2 -0.70 0.08 0.09 -0.04 2.40 1.84 2d9yA5 GLN 20 HG3 -1.87 -0.05 0.03 -0.04 2.39 0.47 2d9yA5 GLN 20 HE21 -0.49 -0.06 -0.05 -0.04 6.97 6.33 2d9yA5 GLN 20 HE22 -0.64 0.06 -0.05 -0.04 7.69 7.02 2d9yA5 ALA 21 H -0.50 0.31 0.30 -0.55 8.40 7.96 2d9yA5 ALA 21 HA -0.14 0.11 0.48 -0.75 4.34 4.03 2d9yA5 ALA 21 HB3 -0.13 -0.00 0.06 -0.04 1.41 1.30 2d9yA5 SER 22 H -0.09 0.21 0.09 -0.55 8.46 8.12 2d9yA5 SER 22 HA -0.10 0.09 0.67 -0.75 4.49 4.39 2d9yA5 SER 22 HB2 -0.07 -0.02 0.03 -0.04 3.95 3.85 2d9yA5 SER 22 HB3 -0.09 0.14 -0.21 -0.04 3.93 3.73 2d9yA5 SER 23 H -0.06 0.17 0.12 -0.55 8.46 8.14 2d9yA5 SER 23 HA -0.04 0.02 0.34 -0.75 4.49 4.06 2d9yA5 SER 23 HB2 -0.03 0.21 -0.11 -0.04 3.95 3.98 2d9yA5 SER 23 HB3 -0.02 -0.02 0.26 -0.04 3.93 4.11 2d9yA5 GLY 24 H -0.06 0.16 -0.12 -0.55 8.43 7.86 2d9yA5 GLY 24 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 2d9yA5 GLY 24 HA3 -0.04 0.06 0.29 -0.51 4.01 3.82 2d9yA5 VAL 25 H -0.03 0.11 0.09 -0.55 8.24 7.86 2d9yA5 VAL 25 HA -0.03 0.06 0.36 -0.75 4.13 3.77 2d9yA5 VAL 25 HB -0.01 0.01 0.11 -0.04 2.12 2.19 2d9yA5 VAL 25 HG13 -0.01 -0.00 -0.27 -0.04 0.97 0.65 2d9yA5 VAL 25 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 2d9yA5 LYS 26 H -0.03 0.12 0.10 -0.55 8.42 8.06 2d9yA5 LYS 26 HA -0.12 0.16 0.62 -0.75 4.32 4.22 2d9yA5 LYS 26 HB2 -0.02 -0.05 0.23 -0.04 1.87 1.99 2d9yA5 LYS 26 HB3 -0.02 0.03 0.15 -0.04 1.79 1.91 2d9yA5 LYS 26 HG2 -0.07 0.02 -0.01 -0.04 1.46 1.36 2d9yA5 LYS 26 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.41 2d9yA5 LYS 26 HD2 -0.10 -0.00 0.01 -0.04 1.69 1.57 2d9yA5 LYS 26 HD3 -0.09 0.02 0.04 -0.04 1.68 1.60 2d9yA5 LYS 26 HE2 -0.14 0.01 -0.06 -0.04 2.99 2.76 2d9yA5 LYS 26 HE3 -0.20 0.02 -0.01 -0.04 2.99 2.76 2d9yA5 GLN 27 H -0.13 0.39 0.11 -0.55 8.47 8.30 2d9yA5 GLN 27 HA 0.17 0.21 0.81 -0.75 4.36 4.80 2d9yA5 GLN 27 HB2 0.12 -0.03 0.06 -0.04 2.15 2.26 2d9yA5 GLN 27 HB3 0.05 -0.01 -0.23 -0.04 2.02 1.78 2d9yA5 GLN 27 HG2 -0.03 0.07 -0.15 -0.04 2.40 2.25 2d9yA5 GLN 27 HG3 0.01 0.01 -0.37 -0.04 2.39 1.99 2d9yA5 GLN 27 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 2d9yA5 GLN 27 HE22 0.01 0.00 -0.06 -0.04 7.69 7.61 2d9yA5 TRP 28 H 0.36 0.21 0.09 -0.55 7.97 8.08 2d9yA5 TRP 28 HA 0.08 0.21 0.79 -0.75 4.62 4.95 2d9yA5 TRP 28 HB2 0.26 -0.01 -0.01 -0.04 3.23 3.42 2d9yA5 TRP 28 HB3 0.37 -0.02 -0.24 -0.04 3.23 3.30 2d9yA5 TRP 28 HD1 0.01 -0.04 -0.29 -0.04 7.22 6.86 2d9yA5 TRP 28 HE1 -0.08 0.02 -0.18 -0.04 10.20 9.92 2d9yA5 TRP 28 HE3 0.15 -0.01 -0.46 -0.04 7.59 7.23 2d9yA5 TRP 28 HZ2 -0.20 -0.00 -0.11 -0.04 7.44 7.08 2d9yA5 TRP 28 HZ3 -0.07 0.08 -0.25 -0.04 7.13 6.85 2d9yA5 TRP 28 HH2 -0.12 -0.03 -0.19 -0.04 7.19 6.82 2d9yA5 ASN 29 H 0.15 0.53 0.00 -0.55 8.53 8.67 2d9yA5 ASN 29 HA 0.06 0.11 0.93 -0.75 4.76 5.11 2d9yA5 ASN 29 HB2 0.04 0.10 0.12 -0.04 2.88 3.10 2d9yA5 ASN 29 HB3 0.04 0.05 -0.00 -0.04 2.79 2.84 2d9yA5 ASN 29 HD21 -0.01 0.16 -0.09 -0.04 7.03 7.04 2d9yA5 ASN 29 HD22 -0.01 -0.04 -0.15 -0.04 7.74 7.51 2d9yA5 LYS 30 H -0.28 0.14 0.10 -0.55 8.42 7.83 2d9yA5 LYS 30 HA -0.76 -0.01 0.33 -0.75 4.32 3.12 2d9yA5 LYS 30 HB2 -1.18 -0.00 0.06 -0.04 1.87 0.71 2d9yA5 LYS 30 HB3 -0.22 0.00 0.11 -0.04 1.79 1.64 2d9yA5 LYS 30 HG2 0.33 0.02 -0.30 -0.04 1.46 1.48 2d9yA5 LYS 30 HG3 -0.05 -0.01 -0.15 -0.04 1.46 1.21 2d9yA5 LYS 30 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 2d9yA5 LYS 30 HD3 -0.28 0.00 -0.04 -0.04 1.68 1.33 2d9yA5 LYS 30 HE2 -0.93 -0.03 -0.05 -0.04 2.99 1.93 2d9yA5 LYS 30 HE3 0.24 0.01 -0.06 -0.04 2.99 3.14 2d9yA5 ARG 31 H 0.25 0.55 0.33 -0.55 8.46 9.03 2d9yA5 ARG 31 HA 0.35 0.15 0.77 -0.75 4.34 4.86 2d9yA5 ARG 31 HB2 0.12 0.09 -0.19 -0.04 1.90 1.88 2d9yA5 ARG 31 HB3 0.12 -0.02 -0.02 -0.04 1.80 1.84 2d9yA5 ARG 31 HG2 -0.07 -0.07 -0.14 -0.04 1.67 1.35 2d9yA5 ARG 31 HG3 0.09 0.21 0.04 -0.04 1.67 1.97 2d9yA5 ARG 31 HD2 0.09 0.02 -0.05 -0.04 3.22 3.24 2d9yA5 ARG 31 HD3 0.16 -0.13 -0.15 -0.04 3.22 3.06 2d9yA5 TRP 32 H 0.13 0.47 0.16 -0.55 7.97 8.17 2d9yA5 TRP 32 HA -0.49 -0.01 0.61 -0.75 4.62 3.97 2d9yA5 TRP 32 HB2 -1.50 -0.08 -0.11 -0.04 3.23 1.50 2d9yA5 TRP 32 HB3 -0.32 0.02 -0.07 -0.04 3.23 2.82 2d9yA5 TRP 32 HD1 -0.11 -0.02 -0.29 -0.04 7.22 6.75 2d9yA5 TRP 32 HE1 -0.15 0.06 -0.17 -0.04 10.20 9.90 2d9yA5 TRP 32 HE3 -2.27 -0.02 -0.19 -0.04 7.59 5.07 2d9yA5 TRP 32 HZ2 -0.04 0.05 -0.15 -0.04 7.44 7.26 2d9yA5 TRP 32 HZ3 0.04 -0.14 0.02 -0.04 7.13 7.01 2d9yA5 TRP 32 HH2 0.07 0.09 -0.18 -0.04 7.19 7.13 2d9yA5 PHE 33 H -0.52 0.46 0.39 -0.55 8.34 8.12 2d9yA5 PHE 33 HA -0.18 0.26 1.13 -0.75 4.62 5.08 2d9yA5 PHE 33 HB2 -0.50 0.03 0.16 -0.04 3.15 2.81 2d9yA5 PHE 33 HB3 -0.44 -0.02 -0.06 -0.04 3.06 2.50 2d9yA5 PHE 33 HD2 -0.23 0.08 -0.11 -0.04 7.28 6.97 2d9yA5 PHE 33 HE2 0.01 0.04 -0.18 -0.04 7.38 7.20 2d9yA5 PHE 33 HZ 0.06 0.01 -0.14 -0.04 7.32 7.21 2d9yA5 VAL 34 H 0.01 0.85 0.24 -0.55 8.24 8.80 2d9yA5 VAL 34 HA -0.02 0.14 1.11 -0.75 4.13 4.60 2d9yA5 VAL 34 HB 0.29 -0.06 0.05 -0.04 2.12 2.35 2d9yA5 VAL 34 HG13 0.11 0.02 -0.15 -0.04 0.97 0.90 2d9yA5 VAL 34 HG23 0.02 -0.03 -0.35 -0.04 0.95 0.55 2d9yA5 LEU 35 H 0.15 0.51 0.22 -0.55 8.37 8.71 2d9yA5 LEU 35 HA 0.10 0.06 0.71 -0.75 4.35 4.47 2d9yA5 LEU 35 HB2 0.29 -0.04 0.04 -0.04 1.64 1.89 2d9yA5 LEU 35 HB3 -0.04 -0.14 0.25 -0.04 1.64 1.66 2d9yA5 LEU 35 HG -0.01 -0.00 -0.22 -0.04 1.64 1.37 2d9yA5 LEU 35 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 2d9yA5 LEU 35 HD23 -0.06 0.03 -0.32 -0.04 0.89 0.50 2d9yA5 VAL 36 H 0.05 0.60 0.41 -0.55 8.24 8.75 2d9yA5 VAL 36 HA 0.06 0.11 0.92 -0.75 4.13 4.47 2d9yA5 VAL 36 HB 0.27 -0.01 -0.08 -0.04 2.12 2.27 2d9yA5 VAL 36 HG13 0.16 0.02 -0.32 -0.04 0.97 0.80 2d9yA5 VAL 36 HG23 0.11 0.03 0.06 -0.04 0.95 1.11 2d9yA5 ASP 37 H 0.05 0.13 0.10 -0.55 8.40 8.14 2d9yA5 ASP 37 HA 0.01 0.03 0.42 -0.75 4.63 4.34 2d9yA5 ASP 37 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 2d9yA5 ASP 37 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 2d9yA5 ARG 38 H -0.01 0.13 0.27 -0.55 8.46 8.30 2d9yA5 ARG 38 HA -0.03 0.12 0.36 -0.75 4.34 4.03 2d9yA5 ARG 38 HB2 -0.01 -0.04 -0.21 -0.04 1.90 1.60 2d9yA5 ARG 38 HB3 -0.02 -0.04 0.18 -0.04 1.80 1.87 2d9yA5 ARG 38 HG2 -0.01 0.34 0.25 -0.04 1.67 2.20 2d9yA5 ARG 38 HG3 -0.00 -0.13 0.07 -0.04 1.67 1.56 2d9yA5 ARG 38 HD2 0.00 -0.10 0.03 -0.04 3.22 3.11 2d9yA5 ARG 38 HD3 -0.00 0.04 0.12 -0.04 3.22 3.33 2d9yA5 CYS 39 H -0.04 0.48 -0.81 -0.55 8.50 7.57 2d9yA5 CYS 39 HA -0.20 0.03 0.62 -0.75 4.58 4.28 2d9yA5 CYS 39 HB2 -0.04 0.17 -0.22 -0.04 2.97 2.84 2d9yA5 CYS 39 HB3 -0.32 -0.12 -0.07 -0.04 2.97 2.42 2d9yA5 LEU 40 H -0.38 0.47 0.19 -0.55 8.37 8.10 2d9yA5 LEU 40 HA -0.05 0.04 0.94 -0.75 4.35 4.53 2d9yA5 LEU 40 HB2 -0.09 0.03 -0.16 -0.04 1.64 1.37 2d9yA5 LEU 40 HB3 -0.22 0.07 0.01 -0.04 1.64 1.46 2d9yA5 LEU 40 HG 0.05 0.01 -0.34 -0.04 1.64 1.31 2d9yA5 LEU 40 HD13 0.11 0.01 -0.24 -0.04 0.93 0.77 2d9yA5 LEU 40 HD23 -0.39 -0.01 -0.18 -0.04 0.89 0.27 2d9yA5 PHE 41 H 0.11 0.62 0.31 -0.55 8.34 8.82 2d9yA5 PHE 41 HA -0.20 0.24 1.07 -0.75 4.62 4.98 2d9yA5 PHE 41 HB2 -0.05 0.05 0.11 -0.04 3.15 3.22 2d9yA5 PHE 41 HB3 -0.53 -0.04 0.14 -0.04 3.06 2.60 2d9yA5 PHE 41 HD2 -0.16 0.07 -0.02 -0.04 7.28 7.13 2d9yA5 PHE 41 HE2 -0.06 0.01 -0.10 -0.04 7.38 7.18 2d9yA5 PHE 41 HZ -0.04 0.02 -0.07 -0.04 7.32 7.19 2d9yA5 TYR 42 H -0.62 0.30 0.31 -0.55 8.29 7.73 2d9yA5 TYR 42 HA -0.47 0.23 0.93 -0.75 4.56 4.49 2d9yA5 TYR 42 HB2 -1.15 0.09 -0.03 -0.04 3.06 1.93 2d9yA5 TYR 42 HB3 -1.24 0.00 -0.27 -0.04 2.98 1.44 2d9yA5 TYR 42 HD2 -0.24 0.04 -0.31 -0.04 7.15 6.60 2d9yA5 TYR 42 HE2 -0.05 -0.01 -0.15 -0.04 6.85 6.60 2d9yA5 TYR 43 H 0.16 0.76 0.31 -0.55 8.29 8.97 2d9yA5 TYR 43 HA -0.04 0.17 0.95 -0.75 4.56 4.89 2d9yA5 TYR 43 HB2 0.09 0.07 -0.03 -0.04 3.06 3.14 2d9yA5 TYR 43 HB3 -0.00 -0.07 0.12 -0.04 2.98 2.98 2d9yA5 TYR 43 HD2 0.04 0.05 -0.32 -0.04 7.15 6.88 2d9yA5 TYR 43 HE2 -0.06 0.03 -0.20 -0.04 6.85 6.58 2d9yA5 LYS 44 H 0.17 0.19 0.19 -0.55 8.42 8.41 2d9yA5 LYS 44 HA 0.18 0.14 0.47 -0.75 4.32 4.36 2d9yA5 LYS 44 HB2 0.11 -0.07 0.18 -0.04 1.87 2.05 2d9yA5 LYS 44 HB3 0.13 0.03 0.04 -0.04 1.79 1.95 2d9yA5 LYS 44 HG2 0.12 -0.00 0.09 -0.04 1.46 1.62 2d9yA5 LYS 44 HG3 0.09 0.02 0.07 -0.04 1.46 1.59 2d9yA5 LYS 44 HD2 0.09 -0.01 0.04 -0.04 1.69 1.77 2d9yA5 LYS 44 HD3 0.13 0.03 0.09 -0.04 1.68 1.88 2d9yA5 LYS 44 HE2 0.10 0.01 0.01 -0.04 2.99 3.07 2d9yA5 LYS 44 HE3 0.07 0.00 0.02 -0.04 2.99 3.04 2d9yA5 ASP 45 H 0.11 0.09 -0.07 -0.55 8.40 7.99 2d9yA5 ASP 45 HA 0.07 0.20 0.54 -0.75 4.63 4.68 2d9yA5 ASP 45 HB2 0.28 0.19 -0.19 -0.04 2.71 2.95 2d9yA5 ASP 45 HB3 0.09 -0.07 -0.04 -0.04 2.70 2.63 2d9yA5 GLU 46 H -0.21 0.20 0.09 -0.55 8.60 8.14 2d9yA5 GLU 46 HA -1.29 0.09 0.25 -0.75 4.29 2.58 2d9yA5 GLU 46 HB2 -0.22 -0.03 0.04 -0.04 2.09 1.84 2d9yA5 GLU 46 HB3 -0.41 0.09 -0.02 -0.04 1.99 1.60 2d9yA5 GLU 46 HG2 -0.21 -0.07 0.11 -0.04 2.34 2.13 2d9yA5 GLU 46 HG3 -0.17 0.05 0.03 -0.04 2.34 2.20 2d9yA5 LYS 47 H -0.13 -0.02 -0.51 -0.55 8.42 7.21 2d9yA5 LYS 47 HA -0.11 0.08 0.27 -0.75 4.32 3.80 2d9yA5 LYS 47 HB2 -0.03 -0.08 0.02 -0.04 1.87 1.74 2d9yA5 LYS 47 HB3 -0.05 0.00 0.02 -0.04 1.79 1.72 2d9yA5 LYS 47 HG2 -0.04 0.07 0.02 -0.04 1.46 1.47 2d9yA5 LYS 47 HG3 -0.03 -0.07 0.00 -0.04 1.46 1.32 2d9yA5 LYS 47 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2d9yA5 LYS 47 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2d9yA5 LYS 47 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2d9yA5 LYS 47 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2d9yA5 GLU 48 H -0.14 0.46 -0.28 -0.55 8.60 8.09 2d9yA5 GLU 48 HA -0.26 -0.11 0.18 -0.75 4.29 3.35 2d9yA5 GLU 48 HB2 -2.23 -0.08 0.02 -0.04 2.09 -0.24 2d9yA5 GLU 48 HB3 -0.70 0.01 -0.13 -0.04 1.99 1.13 2d9yA5 GLU 48 HG2 -0.29 0.24 -0.37 -0.04 2.34 1.87 2d9yA5 GLU 48 HG3 -0.32 0.08 -0.08 -0.04 2.34 1.97 2d9yA5 GLU 49 H -0.06 -0.15 -0.81 -0.55 8.60 7.04 2d9yA5 GLU 49 HA -0.06 0.12 0.34 -0.75 4.29 3.94 2d9yA5 GLU 49 HB2 -0.00 -0.13 0.07 -0.04 2.09 1.99 2d9yA5 GLU 49 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 2d9yA5 GLU 49 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.24 2d9yA5 GLU 49 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2d9yA5 SER 50 H 0.05 0.02 -0.10 -0.55 8.46 7.88 2d9yA5 SER 50 HA 0.02 0.21 0.94 -0.75 4.49 4.91 2d9yA5 SER 50 HB2 0.00 0.09 0.02 -0.04 3.95 4.01 2d9yA5 SER 50 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.80 2d9yA5 ILE 51 H -0.01 0.15 0.09 -0.55 8.25 7.93 2d9yA5 ILE 51 HA -0.31 0.05 0.46 -0.75 4.18 3.62 2d9yA5 ILE 51 HB -0.14 0.01 0.04 -0.04 1.89 1.76 2d9yA5 ILE 51 HG12 -0.38 -0.01 -0.01 -0.04 1.49 1.05 2d9yA5 ILE 51 HG13 0.00 0.03 0.02 -0.04 1.21 1.22 2d9yA5 ILE 51 HG23 -0.19 -0.02 -0.12 -0.04 0.93 0.56 2d9yA5 ILE 51 HD13 -0.61 0.01 -0.01 -0.04 0.88 0.22 2d9yA5 LEU 52 H -0.56 0.27 0.35 -0.55 8.37 7.89 2d9yA5 LEU 52 HA -0.10 0.18 0.83 -0.75 4.35 4.50 2d9yA5 LEU 52 HB2 -0.44 0.05 0.14 -0.04 1.64 1.34 2d9yA5 LEU 52 HB3 0.03 -0.00 0.06 -0.04 1.64 1.69 2d9yA5 LEU 52 HG -0.08 0.04 0.08 -0.04 1.64 1.64 2d9yA5 LEU 52 HD13 0.16 -0.07 -0.01 -0.04 0.93 0.97 2d9yA5 LEU 52 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 2d9yA5 GLY 53 H -0.96 0.15 0.26 -0.55 8.43 7.34 2d9yA5 GLY 53 HA2 -0.05 0.15 0.61 -0.51 4.01 4.21 2d9yA5 GLY 53 HA3 0.07 0.06 0.26 -0.51 4.01 3.90 2d9yA5 SER 54 H -0.00 0.23 0.14 -0.55 8.46 8.28 2d9yA5 SER 54 HA -0.43 0.18 1.04 -0.75 4.49 4.53 2d9yA5 SER 54 HB2 -0.54 0.03 -0.04 -0.04 3.95 3.36 2d9yA5 SER 54 HB3 0.09 -0.03 -0.09 -0.04 3.93 3.85 2d9yA5 ILE 55 H -0.39 0.66 0.28 -0.55 8.25 8.24 2d9yA5 ILE 55 HA -0.21 0.21 0.95 -0.75 4.18 4.38 2d9yA5 ILE 55 HB -0.32 -0.00 0.10 -0.04 1.89 1.62 2d9yA5 ILE 55 HG12 -0.22 0.03 -0.15 -0.04 1.49 1.10 2d9yA5 ILE 55 HG13 0.01 -0.10 -0.33 -0.04 1.21 0.74 2d9yA5 ILE 55 HG23 -1.18 0.01 -0.14 -0.04 0.93 -0.42 2d9yA5 ILE 55 HD13 0.20 -0.01 -0.17 -0.04 0.88 0.86 2d9yA5 PRO 56 HA -0.20 0.07 0.49 -0.51 4.44 4.29 2d9yA5 PRO 56 HB2 0.14 -0.01 0.01 -0.04 2.28 2.38 2d9yA5 PRO 56 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2d9yA5 PRO 56 HG2 0.30 0.02 0.09 -0.04 2.03 2.40 2d9yA5 PRO 56 HG3 0.18 0.05 0.08 -0.04 2.03 2.29 2d9yA5 PRO 56 HD2 -0.04 0.07 0.24 -0.04 3.68 3.91 2d9yA5 PRO 56 HD3 -0.02 0.23 0.17 -0.04 3.65 3.98 2d9yA5 LEU 57 H -0.24 0.37 0.14 -0.55 8.37 8.09 2d9yA5 LEU 57 HA -1.11 0.16 0.72 -0.75 4.35 3.37 2d9yA5 LEU 57 HB2 -0.20 0.02 -0.39 -0.04 1.64 1.02 2d9yA5 LEU 57 HB3 -0.14 0.02 -0.01 -0.04 1.64 1.47 2d9yA5 LEU 57 HG -0.39 0.05 -0.47 -0.04 1.64 0.78 2d9yA5 LEU 57 HD13 -0.10 -0.01 -0.28 -0.04 0.93 0.50 2d9yA5 LEU 57 HD23 -0.25 -0.01 -0.16 -0.04 0.89 0.42 2d9yA5 LEU 58 H 0.10 0.08 -0.20 -0.55 8.37 7.80 2d9yA5 LEU 58 HA 0.02 0.23 0.82 -0.75 4.35 4.67 2d9yA5 LEU 58 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 2d9yA5 LEU 58 HB3 0.02 -0.04 0.13 -0.04 1.64 1.71 2d9yA5 LEU 58 HG -0.03 0.04 -0.22 -0.04 1.64 1.39 2d9yA5 LEU 58 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 2d9yA5 LEU 58 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 2d9yA5 SER 59 H 0.03 0.40 0.33 -0.55 8.46 8.67 2d9yA5 SER 59 HA 0.01 0.32 0.40 -0.75 4.49 4.47 2d9yA5 SER 59 HB2 -0.14 0.07 -0.19 -0.04 3.95 3.66 2d9yA5 SER 59 HB3 -0.03 -0.07 0.21 -0.04 3.93 3.99 2d9yA5 PHE 60 H 0.22 0.11 -0.38 -0.55 8.34 7.74 2d9yA5 PHE 60 HA 0.01 0.12 0.57 -0.75 4.62 4.57 2d9yA5 PHE 60 HB2 -0.02 0.03 -0.19 -0.04 3.15 2.93 2d9yA5 PHE 60 HB3 0.05 -0.07 -0.27 -0.04 3.06 2.73 2d9yA5 PHE 60 HD2 -0.05 -0.06 -0.57 -0.04 7.28 6.56 2d9yA5 PHE 60 HE2 0.10 -0.04 -0.13 -0.04 7.38 7.27 2d9yA5 PHE 60 HZ 0.26 -0.08 -0.04 -0.04 7.32 7.42 2d9yA5 ARG 61 H 0.12 0.56 0.17 -0.55 8.46 8.75 2d9yA5 ARG 61 HA 0.09 0.20 0.92 -0.75 4.34 4.79 2d9yA5 ARG 61 HB2 0.04 0.02 0.04 -0.04 1.90 1.96 2d9yA5 ARG 61 HB3 0.04 -0.03 0.30 -0.04 1.80 2.08 2d9yA5 ARG 61 HG2 0.06 -0.00 -0.23 -0.04 1.67 1.46 2d9yA5 ARG 61 HG3 0.05 0.04 -0.04 -0.04 1.67 1.67 2d9yA5 ARG 61 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 2d9yA5 ARG 61 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.14 2d9yA5 VAL 62 H 0.11 0.27 0.05 -0.55 8.24 8.13 2d9yA5 VAL 62 HA 0.18 0.31 0.93 -0.75 4.13 4.80 2d9yA5 VAL 62 HB 0.10 0.09 0.10 -0.04 2.12 2.37 2d9yA5 VAL 62 HG13 0.19 -0.04 -0.22 -0.04 0.97 0.86 2d9yA5 VAL 62 HG23 0.17 0.00 -0.28 -0.04 0.95 0.80 2d9yA5 ALA 63 H 0.19 0.48 0.30 -0.55 8.40 8.81 2d9yA5 ALA 63 HA 0.09 0.01 0.46 -0.75 4.34 4.14 2d9yA5 ALA 63 HB3 0.07 0.03 -0.15 -0.04 1.41 1.33 2d9yA5 ALA 64 H 0.10 0.10 0.15 -0.55 8.40 8.20 2d9yA5 ALA 64 HA 0.22 0.02 0.51 -0.75 4.34 4.32 2d9yA5 ALA 64 HB3 0.10 0.00 0.15 -0.04 1.41 1.62 2d9yA5 VAL 65 H 0.19 0.42 0.42 -0.55 8.24 8.72 2d9yA5 VAL 65 HA 0.18 0.05 0.36 -0.75 4.13 3.97 2d9yA5 VAL 65 HB 0.17 -0.07 0.09 -0.04 2.12 2.27 2d9yA5 VAL 65 HG13 0.29 -0.02 -0.39 -0.04 0.97 0.81 2d9yA5 VAL 65 HG23 0.08 0.07 -0.08 -0.04 0.95 0.98 2d9yA5 GLN 66 H 0.13 0.09 0.14 -0.55 8.47 8.29 2d9yA5 GLN 66 HA 0.06 0.32 0.92 -0.75 4.36 4.91 2d9yA5 GLN 66 HB2 0.08 -0.01 0.02 -0.04 2.15 2.20 2d9yA5 GLN 66 HB3 0.05 -0.10 0.03 -0.04 2.02 1.96 2d9yA5 GLN 66 HG2 0.05 0.09 0.00 -0.04 2.40 2.50 2d9yA5 GLN 66 HG3 0.07 0.06 -0.14 -0.04 2.39 2.33 2d9yA5 GLN 66 HE21 0.05 0.00 -0.06 -0.04 6.97 6.93 2d9yA5 GLN 66 HE22 0.03 0.00 -0.04 -0.04 7.69 7.65 2d9yA5 PRO 67 HA 0.01 0.11 0.39 -0.51 4.44 4.44 2d9yA5 PRO 67 HB2 0.01 0.04 0.07 -0.04 2.28 2.36 2d9yA5 PRO 67 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2d9yA5 PRO 67 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 2d9yA5 PRO 67 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 2d9yA5 PRO 67 HD2 0.03 0.11 0.20 -0.04 3.68 3.98 2d9yA5 PRO 67 HD3 0.03 0.21 0.18 -0.04 3.65 4.03 2d9yA5 SER 68 H 0.03 0.05 -0.79 -0.55 8.46 7.20 2d9yA5 SER 68 HA 0.00 0.22 0.86 -0.75 4.49 4.82 2d9yA5 SER 68 HB2 0.02 -0.00 0.02 -0.04 3.95 3.95 2d9yA5 SER 68 HB3 0.01 0.04 0.17 -0.04 3.93 4.11 2d9yA5 ASP 69 H 0.00 0.21 -0.22 -0.55 8.40 7.85 2d9yA5 ASP 69 HA 0.01 0.27 0.84 -0.75 4.63 4.99 2d9yA5 ASP 69 HB2 0.04 0.10 0.08 -0.04 2.71 2.90 2d9yA5 ASP 69 HB3 -0.08 0.03 0.10 -0.04 2.70 2.72 2d9yA5 ASN 70 H -0.03 0.08 -0.12 -0.55 8.53 7.92 2d9yA5 ASN 70 HA -0.03 0.04 0.22 -0.75 4.76 4.24 2d9yA5 ASN 70 HB2 -0.09 0.19 -0.31 -0.04 2.88 2.63 2d9yA5 ASN 70 HB3 -0.05 -0.02 0.20 -0.04 2.79 2.88 2d9yA5 ASN 70 HD21 -0.03 -0.12 -0.37 -0.04 7.03 6.47 2d9yA5 ASN 70 HD22 -0.02 0.03 -0.11 -0.04 7.74 7.60 2d9yA5 ILE 71 H -0.04 0.03 -0.39 -0.55 8.25 7.29 2d9yA5 ILE 71 HA 0.05 0.20 0.71 -0.75 4.18 4.38 2d9yA5 ILE 71 HB -0.01 0.00 0.10 -0.04 1.89 1.93 2d9yA5 ILE 71 HG12 -0.18 -0.04 -0.33 -0.04 1.49 0.89 2d9yA5 ILE 71 HG13 -0.07 -0.06 -0.08 -0.04 1.21 0.96 2d9yA5 ILE 71 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 2d9yA5 ILE 71 HD13 -0.58 0.04 -0.12 -0.04 0.88 0.19 2d9yA5 SER 72 H 0.03 0.35 -0.09 -0.55 8.46 8.21 2d9yA5 SER 72 HA -0.05 0.12 0.45 -0.75 4.49 4.25 2d9yA5 SER 72 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 2d9yA5 SER 72 HB3 -0.04 -0.00 0.16 -0.04 3.93 4.01 2d9yA5 ARG 73 H -0.14 0.44 -0.83 -0.55 8.46 7.38 2d9yA5 ARG 73 HA -0.30 0.14 0.81 -0.75 4.34 4.24 2d9yA5 ARG 73 HB2 -0.59 -0.06 -0.15 -0.04 1.90 1.06 2d9yA5 ARG 73 HB3 -0.61 0.08 -0.20 -0.04 1.80 1.03 2d9yA5 ARG 73 HG2 -0.53 0.10 -0.08 -0.04 1.67 1.12 2d9yA5 ARG 73 HG3 -0.66 -0.05 -0.37 -0.04 1.67 0.54 2d9yA5 ARG 73 HD2 -2.31 -0.02 -0.16 -0.04 3.22 0.70 2d9yA5 ARG 73 HD3 -2.13 -0.04 -0.16 -0.04 3.22 0.85 2d9yA5 LYS 74 H -0.30 0.15 0.04 -0.55 8.42 7.76 2d9yA5 LYS 74 HA -0.26 0.05 0.50 -0.75 4.32 3.85 2d9yA5 LYS 74 HB2 -0.48 0.03 0.11 -0.04 1.87 1.48 2d9yA5 LYS 74 HB3 -1.22 0.01 -0.03 -0.04 1.79 0.52 2d9yA5 LYS 74 HG2 -0.19 -0.00 -0.05 -0.04 1.46 1.17 2d9yA5 LYS 74 HG3 -0.20 0.02 0.01 -0.04 1.46 1.25 2d9yA5 LYS 74 HD2 -0.16 -0.07 0.07 -0.04 1.69 1.49 2d9yA5 LYS 74 HD3 -0.09 0.03 -0.00 -0.04 1.68 1.58 2d9yA5 LYS 74 HE2 -0.11 0.00 0.00 -0.04 2.99 2.85 2d9yA5 LYS 74 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 2d9yA5 HIS 75 H -0.10 0.11 0.19 -0.55 8.41 8.07 2d9yA5 HIS 75 HA 0.05 -0.01 0.36 -0.75 4.63 4.28 2d9yA5 HIS 75 HB2 -0.01 0.50 0.24 -0.04 3.26 3.96 2d9yA5 HIS 75 HB3 0.05 -0.15 0.03 -0.04 3.20 3.10 2d9yA5 HIS 75 HD2 -0.04 0.35 -0.28 -0.04 6.97 6.96 2d9yA5 HIS 75 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2d9yA5 THR 76 H 0.06 0.12 0.07 -0.55 8.28 7.98 2d9yA5 THR 76 HA 0.06 0.23 1.14 -0.75 4.39 5.06 2d9yA5 THR 76 HB -0.03 -0.00 -0.00 -0.04 4.32 4.25 2d9yA5 THR 76 HG23 -0.03 -0.00 -0.32 -0.04 1.22 0.83 2d9yA5 PHE 77 H -0.32 0.67 0.35 -0.55 8.34 8.49 2d9yA5 PHE 77 HA 0.12 -0.03 0.98 -0.75 4.62 4.93 2d9yA5 PHE 77 HB2 0.11 0.08 -0.14 -0.04 3.15 3.16 2d9yA5 PHE 77 HB3 0.11 -0.05 -0.25 -0.04 3.06 2.83 2d9yA5 PHE 77 HD2 0.13 -0.03 -0.23 -0.04 7.28 7.10 2d9yA5 PHE 77 HE2 -0.07 -0.02 -0.17 -0.04 7.38 7.07 2d9yA5 PHE 77 HZ -0.76 -0.03 -0.18 -0.04 7.32 6.31 2d9yA5 LYS 78 H 0.23 0.63 0.24 -0.55 8.42 8.96 2d9yA5 LYS 78 HA -0.26 0.31 1.10 -0.75 4.32 4.71 2d9yA5 LYS 78 HB2 -0.50 0.01 -0.04 -0.04 1.87 1.30 2d9yA5 LYS 78 HB3 0.10 -0.09 -0.07 -0.04 1.79 1.69 2d9yA5 LYS 78 HG2 0.13 0.02 -0.02 -0.04 1.46 1.55 2d9yA5 LYS 78 HG3 0.05 0.06 -0.00 -0.04 1.46 1.53 2d9yA5 LYS 78 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.48 2d9yA5 LYS 78 HD3 0.13 -0.08 -0.05 -0.04 1.68 1.65 2d9yA5 LYS 78 HE2 0.08 0.06 -0.08 -0.04 2.99 3.01 2d9yA5 LYS 78 HE3 0.05 0.04 -0.07 -0.04 2.99 2.96 2d9yA5 ALA 79 H -0.20 0.66 0.23 -0.55 8.40 8.55 2d9yA5 ALA 79 HA 0.19 0.33 0.91 -0.75 4.34 5.02 2d9yA5 ALA 79 HB3 0.31 -0.00 -0.06 -0.04 1.41 1.61 2d9yA5 GLU 80 H 0.11 0.52 0.18 -0.55 8.60 8.87 2d9yA5 GLU 80 HA 0.05 0.45 1.08 -0.75 4.29 5.11 2d9yA5 GLU 80 HB2 -0.05 0.02 -0.06 -0.04 2.09 1.95 2d9yA5 GLU 80 HB3 -0.01 0.07 0.12 -0.04 1.99 2.13 2d9yA5 GLU 80 HG2 -0.04 0.08 -0.08 -0.04 2.34 2.26 2d9yA5 GLU 80 HG3 -0.07 -0.25 -0.24 -0.04 2.34 1.74 2d9yA5 HIS 81 H -0.16 0.27 0.08 -0.55 8.41 8.05 2d9yA5 HIS 81 HA -0.58 0.31 0.97 -0.75 4.63 4.57 2d9yA5 HIS 81 HB2 -4.10 0.07 -0.08 -0.04 3.26 -0.89 2d9yA5 HIS 81 HB3 -0.96 -0.08 0.16 -0.04 3.20 2.28 2d9yA5 HIS 81 HD2 -0.27 0.05 -0.22 -0.04 6.97 6.49 2d9yA5 HIS 81 HE1 0.02 -0.05 0.01 -0.04 7.75 7.68 2d9yA5 ALA 82 H -0.08 0.27 -0.17 -0.55 8.40 7.87 2d9yA5 ALA 82 HA -0.07 0.05 0.29 -0.75 4.34 3.86 2d9yA5 ALA 82 HB3 -0.11 0.08 0.08 -0.04 1.41 1.41 2d9yA5 GLY 83 H -0.13 -0.04 -0.47 -0.55 8.43 7.25 2d9yA5 GLY 83 HA2 -0.08 -0.01 0.22 -0.51 4.01 3.62 2d9yA5 GLY 83 HA3 -0.10 0.26 0.72 -0.51 4.01 4.38 2d9yA5 VAL 84 H -0.28 0.42 -0.52 -0.55 8.24 7.30 2d9yA5 VAL 84 HA -0.13 0.02 0.32 -0.75 4.13 3.58 2d9yA5 VAL 84 HB -0.32 -0.09 0.14 -0.04 2.12 1.82 2d9yA5 VAL 84 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 2d9yA5 VAL 84 HG23 -0.87 0.01 0.09 -0.04 0.95 0.14 2d9yA5 ARG 85 H -0.06 -0.10 -0.38 -0.55 8.46 7.36 2d9yA5 ARG 85 HA -0.11 0.10 0.44 -0.75 4.34 4.03 2d9yA5 ARG 85 HB2 0.07 0.16 -0.32 -0.04 1.90 1.77 2d9yA5 ARG 85 HB3 0.24 -0.03 -0.09 -0.04 1.80 1.88 2d9yA5 ARG 85 HG2 -0.45 -0.02 -0.05 -0.04 1.67 1.11 2d9yA5 ARG 85 HG3 -0.54 -0.06 -0.03 -0.04 1.67 0.99 2d9yA5 ARG 85 HD2 -0.10 0.17 0.24 -0.04 3.22 3.50 2d9yA5 ARG 85 HD3 -0.06 -0.02 0.07 -0.04 3.22 3.17 2d9yA5 THR 86 H -0.23 0.21 0.08 -0.55 8.28 7.79 2d9yA5 THR 86 HA -0.11 0.40 1.00 -0.75 4.39 4.93 2d9yA5 THR 86 HB -0.21 0.01 0.14 -0.04 4.32 4.21 2d9yA5 THR 86 HG23 -0.42 -0.01 -0.19 -0.04 1.22 0.56 2d9yA5 TYR 87 H 0.06 0.68 0.24 -0.55 8.29 8.71 2d9yA5 TYR 87 HA -0.35 0.14 0.78 -0.75 4.56 4.38 2d9yA5 TYR 87 HB2 -0.08 -0.01 0.07 -0.04 3.06 3.00 2d9yA5 TYR 87 HB3 -0.55 0.02 -0.06 -0.04 2.98 2.35 2d9yA5 TYR 87 HD2 0.08 0.09 -0.06 -0.04 7.15 7.21 2d9yA5 TYR 87 HE2 0.15 0.02 -0.09 -0.04 6.85 6.88 2d9yA5 PHE 88 H -0.42 0.21 0.21 -0.55 8.34 7.79 2d9yA5 PHE 88 HA -0.38 0.28 1.09 -0.75 4.62 4.85 2d9yA5 PHE 88 HB2 -0.34 -0.01 0.15 -0.04 3.15 2.91 2d9yA5 PHE 88 HB3 0.11 -0.01 -0.02 -0.04 3.06 3.09 2d9yA5 PHE 88 HD2 -0.12 0.04 -0.06 -0.04 7.28 7.10 2d9yA5 PHE 88 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.20 2d9yA5 PHE 88 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 2d9yA5 PHE 89 H -0.36 0.60 0.27 -0.55 8.34 8.30 2d9yA5 PHE 89 HA -0.05 0.38 0.90 -0.75 4.62 5.10 2d9yA5 PHE 89 HB2 -1.72 -0.05 -0.01 -0.04 3.15 1.32 2d9yA5 PHE 89 HB3 -0.71 -0.04 -0.11 -0.04 3.06 2.17 2d9yA5 PHE 89 HD2 -0.55 0.02 -0.23 -0.04 7.28 6.47 2d9yA5 PHE 89 HE2 -0.15 0.02 -0.20 -0.04 7.38 7.01 2d9yA5 PHE 89 HZ -0.17 0.03 -0.18 -0.04 7.32 6.96 2d9yA5 SER 90 H 0.13 0.41 0.20 -0.55 8.46 8.65 2d9yA5 SER 90 HA -0.19 0.14 0.94 -0.75 4.49 4.63 2d9yA5 SER 90 HB2 -1.11 -0.02 -0.11 -0.04 3.95 2.67 2d9yA5 SER 90 HB3 -0.63 -0.06 0.06 -0.04 3.93 3.26 2d9yA5 ALA 91 H 0.08 0.76 0.32 -0.55 8.40 9.02 2d9yA5 ALA 91 HA 0.12 0.07 0.80 -0.75 4.34 4.57 2d9yA5 ALA 91 HB3 0.24 0.01 0.10 -0.04 1.41 1.71 2d9yA5 GLU 92 H 0.12 0.17 0.21 -0.55 8.60 8.56 2d9yA5 GLU 92 HA -0.06 0.10 0.36 -0.75 4.29 3.93 2d9yA5 GLU 92 HB2 0.12 -0.08 0.15 -0.04 2.09 2.24 2d9yA5 GLU 92 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 2d9yA5 GLU 92 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 2d9yA5 GLU 92 HG3 0.23 0.06 0.15 -0.04 2.34 2.75 2d9yA5 SER 93 H 0.10 -0.00 -0.10 -0.55 8.46 7.92 2d9yA5 SER 93 HA -0.05 0.32 0.92 -0.75 4.49 4.93 2d9yA5 SER 93 HB2 0.05 -0.09 0.09 -0.04 3.95 3.96 2d9yA5 SER 93 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.91 2d9yA5 PRO 94 HA -0.42 0.11 0.46 -0.51 4.44 4.08 2d9yA5 PRO 94 HB2 -0.19 0.06 0.00 -0.04 2.28 2.10 2d9yA5 PRO 94 HB3 -0.82 0.06 0.11 -0.04 2.02 1.33 2d9yA5 PRO 94 HG2 -0.18 0.01 0.09 -0.04 2.03 1.91 2d9yA5 PRO 94 HG3 -0.25 0.11 0.09 -0.04 2.03 1.94 2d9yA5 PRO 94 HD2 -0.18 0.07 0.26 -0.04 3.68 3.79 2d9yA5 PRO 94 HD3 -0.55 0.28 0.21 -0.04 3.65 3.56 2d9yA5 GLU 95 H -0.10 0.15 -0.16 -0.55 8.60 7.93 2d9yA5 GLU 95 HA -0.03 0.14 0.44 -0.75 4.29 4.08 2d9yA5 GLU 95 HB2 -0.01 0.07 0.03 -0.04 2.09 2.13 2d9yA5 GLU 95 HB3 -0.03 0.05 0.08 -0.04 1.99 2.04 2d9yA5 GLU 95 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 2d9yA5 GLU 95 HG3 0.02 0.01 -0.13 -0.04 2.34 2.20 2d9yA5 GLU 96 H 0.04 0.10 -0.40 -0.55 8.60 7.79 2d9yA5 GLU 96 HA 0.09 0.13 0.48 -0.75 4.29 4.23 2d9yA5 GLU 96 HB2 0.19 0.05 0.12 -0.04 2.09 2.40 2d9yA5 GLU 96 HB3 0.44 0.04 -0.07 -0.04 1.99 2.36 2d9yA5 GLU 96 HG2 0.21 0.06 0.00 -0.04 2.34 2.57 2d9yA5 GLU 96 HG3 0.12 -0.03 -0.04 -0.04 2.34 2.35 2d9yA5 GLN 97 H 0.14 0.35 -0.07 -0.55 8.47 8.33 2d9yA5 GLN 97 HA 0.20 0.04 0.27 -0.75 4.36 4.12 2d9yA5 GLN 97 HB2 0.25 0.26 0.13 -0.04 2.15 2.75 2d9yA5 GLN 97 HB3 0.12 0.05 0.14 -0.04 2.02 2.29 2d9yA5 GLN 97 HG2 0.11 -0.01 -0.47 -0.04 2.40 1.99 2d9yA5 GLN 97 HG3 0.42 0.02 -0.50 -0.04 2.39 2.29 2d9yA5 GLN 97 HE21 0.22 0.16 -0.18 -0.04 6.97 7.13 2d9yA5 GLN 97 HE22 0.14 0.00 0.05 -0.04 7.69 7.84 2d9yA5 GLU 98 H 0.03 0.34 -0.26 -0.55 8.60 8.17 2d9yA5 GLU 98 HA -0.02 0.02 0.34 -0.75 4.29 3.87 2d9yA5 GLU 98 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 2d9yA5 GLU 98 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.93 2d9yA5 GLU 98 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2d9yA5 GLU 98 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 2d9yA5 ALA 99 H -0.02 0.31 -0.24 -0.55 8.40 7.90 2d9yA5 ALA 99 HA -0.09 0.01 0.35 -0.75 4.34 3.85 2d9yA5 ALA 99 HB3 -0.15 0.03 0.13 -0.04 1.41 1.38 2d9yA5 TRP 100 H 0.04 0.74 -0.24 -0.55 7.97 7.96 2d9yA5 TRP 100 HA -0.17 -0.04 0.37 -0.75 4.62 4.03 2d9yA5 TRP 100 HB2 -0.61 0.20 0.08 -0.04 3.23 2.86 2d9yA5 TRP 100 HB3 -0.56 -0.03 -0.13 -0.04 3.23 2.48 2d9yA5 TRP 100 HD1 -0.03 0.06 -0.32 -0.04 7.22 6.90 2d9yA5 TRP 100 HE1 0.02 -0.05 -0.17 -0.04 10.20 9.96 2d9yA5 TRP 100 HE3 -0.14 -0.03 -0.12 -0.04 7.59 7.26 2d9yA5 TRP 100 HZ2 -0.18 -0.03 -0.27 -0.04 7.44 6.92 2d9yA5 TRP 100 HZ3 -0.14 0.01 -0.16 -0.04 7.13 6.80 2d9yA5 TRP 100 HH2 -0.21 0.03 -0.31 -0.04 7.19 6.65 2d9yA5 ILE 101 H -0.28 0.58 -0.04 -0.55 8.25 7.95 2d9yA5 ILE 101 HA -0.12 -0.05 0.18 -0.75 4.18 3.44 2d9yA5 ILE 101 HB -0.07 0.18 0.09 -0.04 1.89 2.05 2d9yA5 ILE 101 HG12 -0.06 -0.09 -0.16 -0.04 1.49 1.14 2d9yA5 ILE 101 HG13 -0.43 0.21 -0.01 -0.04 1.21 0.94 2d9yA5 ILE 101 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 2d9yA5 ILE 101 HD13 0.04 -0.08 -0.09 -0.04 0.88 0.71 2d9yA5 GLN 102 H -0.07 0.35 -0.77 -0.55 8.47 7.43 2d9yA5 GLN 102 HA -0.02 0.08 0.67 -0.75 4.36 4.34 2d9yA5 GLN 102 HB2 -0.07 0.14 0.15 -0.04 2.15 2.33 2d9yA5 GLN 102 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 2d9yA5 GLN 102 HG2 -0.03 -0.02 -0.10 -0.04 2.40 2.21 2d9yA5 GLN 102 HG3 -0.04 -0.04 -0.05 -0.04 2.39 2.23 2d9yA5 GLN 102 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2d9yA5 GLN 102 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2d9yA5 ALA 103 H -0.12 0.71 0.27 -0.55 8.40 8.72 2d9yA5 ALA 103 HA -0.11 0.03 0.41 -0.75 4.34 3.92 2d9yA5 ALA 103 HB3 -0.30 0.03 0.06 -0.04 1.41 1.16 2d9yA5 MET 104 H 0.03 0.60 -0.01 -0.55 8.47 8.54 2d9yA5 MET 104 HA 0.03 0.09 0.48 -0.75 4.52 4.37 2d9yA5 MET 104 HB2 0.08 0.01 -0.08 -0.04 2.15 2.13 2d9yA5 MET 104 HB3 0.30 -0.08 -0.05 -0.04 2.03 2.16 2d9yA5 MET 104 HG2 0.15 0.05 -0.42 -0.04 2.63 2.37 2d9yA5 MET 104 HG3 0.10 0.12 -0.43 -0.04 2.56 2.30 2d9yA5 MET 104 HE3 -0.01 -0.02 -0.20 -0.04 2.10 1.83 2d9yA5 GLY 105 H 0.02 0.19 -0.66 -0.55 8.43 7.43 2d9yA5 GLY 105 HA2 0.06 -0.04 0.45 -0.51 4.01 3.97 2d9yA5 GLY 105 HA3 0.03 0.34 0.43 -0.51 4.01 4.30 2d9yA5 GLU 106 H -0.01 0.73 -0.09 -0.55 8.60 8.68 2d9yA5 GLU 106 HA 0.00 -0.01 0.40 -0.75 4.29 3.92 2d9yA5 GLU 106 HB2 -0.01 -0.08 0.06 -0.04 2.09 2.02 2d9yA5 GLU 106 HB3 -0.02 0.17 0.17 -0.04 1.99 2.26 2d9yA5 GLU 106 HG2 -0.03 0.27 0.14 -0.04 2.34 2.68 2d9yA5 GLU 106 HG3 -0.02 0.00 -0.33 -0.04 2.34 1.95 2d9yA5 ALA 107 H -0.01 0.23 -0.30 -0.55 8.40 7.77 2d9yA5 ALA 107 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 2d9yA5 ALA 107 HB3 -0.02 -0.02 0.15 -0.04 1.41 1.48 2d9yA5 ALA 108 H 0.02 0.18 -0.50 -0.55 8.40 7.55 2d9yA5 ALA 108 HA 0.04 0.23 0.80 -0.75 4.34 4.66 2d9yA5 ALA 108 HB3 0.10 0.05 0.10 -0.04 1.41 1.61 2d9yA5 ARG 109 H 0.02 0.42 0.06 -0.55 8.46 8.41 2d9yA5 ARG 109 HA 0.02 0.02 0.55 -0.75 4.34 4.18 2d9yA5 ARG 109 HB2 0.02 -0.10 0.14 -0.04 1.90 1.92 2d9yA5 ARG 109 HB3 0.02 0.07 0.13 -0.04 1.80 1.98 2d9yA5 ARG 109 HG2 0.01 0.23 0.07 -0.04 1.67 1.94 2d9yA5 ARG 109 HG3 0.01 -0.04 -0.36 -0.04 1.67 1.23 2d9yA5 ARG 109 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 2d9yA5 ARG 109 HD3 0.00 -0.07 -0.04 -0.04 3.22 3.08 2d9yA5 VAL 110 H 0.01 0.12 0.17 -0.55 8.24 7.99 2d9yA5 VAL 110 HA 0.00 0.17 0.96 -0.75 4.13 4.51 2d9yA5 VAL 110 HB 0.01 0.04 -0.04 -0.04 2.12 2.09 2d9yA5 VAL 110 HG13 0.01 -0.01 0.05 -0.04 0.97 0.98 2d9yA5 VAL 110 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 2d9yA5 GLN 111 H 0.00 0.11 0.14 -0.55 8.47 8.18 2d9yA5 GLN 111 HA 0.00 -0.02 0.40 -0.75 4.36 3.98 2d9yA5 GLN 111 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.21 2d9yA5 GLN 111 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.10 2d9yA5 GLN 111 HG2 0.00 0.13 -0.13 -0.04 2.40 2.37 2d9yA5 GLN 111 HG3 -0.00 -0.02 -0.01 -0.04 2.39 2.32 2d9yA5 GLN 111 HE21 -0.00 -0.00 0.06 -0.04 6.97 6.98 2d9yA5 GLN 111 HE22 -0.00 0.02 0.07 -0.04 7.69 7.73 2d9yA5 SER 112 H 0.00 -0.00 0.18 -0.55 8.46 8.09 2d9yA5 SER 112 HA 0.00 0.14 0.51 -0.75 4.49 4.39 2d9yA5 SER 112 HB2 0.00 -0.09 0.16 -0.04 3.95 3.99 2d9yA5 SER 112 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 2d9yA5 GLY 113 H 0.00 0.03 0.14 -0.55 8.43 8.05 2d9yA5 GLY 113 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 2d9yA5 GLY 113 HA3 0.00 0.10 0.40 -0.51 4.01 4.01 2d9yA5 PRO 114 HA 0.00 0.04 0.43 -0.51 4.44 4.40 2d9yA5 PRO 114 HB2 0.00 0.11 0.16 -0.04 2.28 2.50 2d9yA5 PRO 114 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 2d9yA5 PRO 114 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 2d9yA5 PRO 114 HG3 0.00 -0.00 0.09 -0.04 2.03 2.08 2d9yA5 PRO 114 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 2d9yA5 PRO 114 HD3 0.00 0.06 0.16 -0.04 3.65 3.83 2d9yA5 SER 115 H 0.00 0.30 0.23 -0.55 8.46 8.45 2d9yA5 SER 115 HA 0.00 -0.03 0.24 -0.75 4.49 3.95 2d9yA5 SER 115 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 2d9yA5 SER 115 HB3 0.00 0.03 -0.08 -0.04 3.93 3.84 2d9yA5 SER 116 H 0.00 0.02 0.15 -0.55 8.46 8.09 2d9yA5 SER 116 HA 0.00 0.18 0.71 -0.75 4.49 4.63 2d9yA5 SER 116 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 2d9yA5 SER 116 HB3 0.00 -0.07 0.15 -0.04 3.93 3.97 2d9yA5 GLY 117 H 0.00 0.01 0.02 -0.55 8.43 7.91 2d9yA5 GLY 117 HA2 0.00 0.27 0.70 -0.51 4.01 4.47 2d9yA5 GLY 117 HA3 0.00 0.04 0.14 -0.51 4.01 3.68