============================================================================= 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 2.402 -16.394 7.264 -99.200 -91.000 TRP6 16 1.020 4.748 -16.553 7.077 -99.200 -91.000 PHE 18 1.000 2.929 -18.580 -1.098 -99.200 -91.000 TRP 28 1.040 4.546 -17.554 -7.821 -99.200 -91.000 TRP6 28 1.020 3.554 -15.428 -7.572 -99.200 -91.000 TRP 32 1.040 3.987 -11.340 8.793 -99.200 -91.000 TRP6 32 1.020 1.893 -12.426 8.752 -99.200 -91.000 PHE 33 1.000 4.679 -9.266 0.875 -99.200 -91.000 PHE 41 1.000 7.548 -0.613 5.398 -99.200 -91.000 TYR 42 0.840 10.305 -7.816 1.708 -99.200 -91.000 TYR 43 0.840 8.345 -7.091 8.500 -99.200 -91.000 PHE 60 1.000 3.005 0.806 -6.000 -99.200 -91.000 HIS 75 0.900 -8.532 -18.210 -4.156 -99.200 -91.000 PHE 77 1.000 -3.094 -9.457 -3.299 -99.200 -91.000 HIS 81 0.900 2.257 5.053 -9.570 -99.200 -91.000 TYR 87 0.840 6.947 -3.964 -6.419 -99.200 -91.000 PHE 88 1.000 2.205 -9.532 -11.214 -99.200 -91.000 PHE 89 1.000 2.633 -8.119 -3.137 -99.200 -91.000 TRP 100 1.040 -3.725 -9.340 1.859 -99.200 -91.000 TRP6 100 1.020 -2.065 -7.972 2.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9yA20 GLY 1 HA2 0.00 -0.04 0.11 -0.51 4.01 3.58 2d9yA20 GLY 1 HA3 0.00 -0.11 0.20 -0.51 4.01 3.60 2d9yA20 SER 2 H 0.00 0.05 0.06 -0.55 8.46 8.02 2d9yA20 SER 2 HA 0.00 0.03 0.42 -0.75 4.49 4.18 2d9yA20 SER 2 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 2d9yA20 SER 2 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 2d9yA20 SER 3 H 0.00 0.22 0.23 -0.55 8.46 8.37 2d9yA20 SER 3 HA 0.00 0.10 0.76 -0.75 4.49 4.60 2d9yA20 SER 3 HB2 0.00 -0.09 0.06 -0.04 3.95 3.88 2d9yA20 SER 3 HB3 0.00 0.15 -0.18 -0.04 3.93 3.86 2d9yA20 GLY 4 H 0.00 0.11 0.11 -0.55 8.43 8.10 2d9yA20 GLY 4 HA2 -0.00 0.00 0.38 -0.51 4.01 3.89 2d9yA20 GLY 4 HA3 0.00 0.09 0.48 -0.51 4.01 4.06 2d9yA20 SER 5 H 0.00 0.14 0.09 -0.55 8.46 8.14 2d9yA20 SER 5 HA 0.00 0.18 0.62 -0.75 4.49 4.54 2d9yA20 SER 5 HB2 0.00 -0.06 -0.28 -0.04 3.95 3.57 2d9yA20 SER 5 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2d9yA20 SER 6 H 0.00 0.19 0.11 -0.55 8.46 8.21 2d9yA20 SER 6 HA -0.00 0.10 0.80 -0.75 4.49 4.63 2d9yA20 SER 6 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2d9yA20 SER 6 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 2d9yA20 GLY 7 H 0.00 0.13 0.04 -0.55 8.43 8.05 2d9yA20 GLY 7 HA2 0.00 0.19 0.72 -0.51 4.01 4.41 2d9yA20 GLY 7 HA3 0.00 -0.05 0.37 -0.51 4.01 3.82 2d9yA20 ASN 8 H 0.00 0.10 0.12 -0.55 8.53 8.21 2d9yA20 ASN 8 HA 0.01 0.08 0.62 -0.75 4.76 4.71 2d9yA20 ASN 8 HB2 0.00 0.05 -0.02 -0.04 2.88 2.87 2d9yA20 ASN 8 HB3 0.00 0.00 0.08 -0.04 2.79 2.84 2d9yA20 ASN 8 HD21 -0.00 0.01 0.09 -0.04 7.03 7.08 2d9yA20 ASN 8 HD22 -0.00 0.05 0.18 -0.04 7.74 7.93 2d9yA20 ALA 9 H 0.01 0.16 0.22 -0.55 8.40 8.24 2d9yA20 ALA 9 HA -0.00 0.19 0.89 -0.75 4.34 4.67 2d9yA20 ALA 9 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.38 2d9yA20 PRO 10 HA -0.00 -0.00 0.42 -0.51 4.44 4.35 2d9yA20 PRO 10 HB2 -0.01 0.13 -0.01 -0.04 2.28 2.35 2d9yA20 PRO 10 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2d9yA20 PRO 10 HG2 -0.01 0.11 0.02 -0.04 2.03 2.11 2d9yA20 PRO 10 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2d9yA20 PRO 10 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 2d9yA20 PRO 10 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 2d9yA20 VAL 11 H 0.00 0.03 0.11 -0.55 8.24 7.83 2d9yA20 VAL 11 HA 0.01 0.00 0.32 -0.75 4.13 3.72 2d9yA20 VAL 11 HB 0.01 -0.02 -0.02 -0.04 2.12 2.04 2d9yA20 VAL 11 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 2d9yA20 VAL 11 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 2d9yA20 THR 12 H -0.02 0.34 0.20 -0.55 8.28 8.26 2d9yA20 THR 12 HA -0.06 0.14 0.65 -0.75 4.39 4.36 2d9yA20 THR 12 HB -0.06 0.04 -0.01 -0.04 4.32 4.25 2d9yA20 THR 12 HG23 -0.11 -0.02 -0.12 -0.04 1.22 0.93 2d9yA20 LYS 13 H -0.10 0.43 0.20 -0.55 8.42 8.38 2d9yA20 LYS 13 HA -0.25 0.14 0.58 -0.75 4.32 4.04 2d9yA20 LYS 13 HB2 -0.44 0.09 -0.31 -0.04 1.87 1.17 2d9yA20 LYS 13 HB3 -0.87 -0.09 -0.07 -0.04 1.79 0.72 2d9yA20 LYS 13 HG2 -0.70 -0.10 0.02 -0.04 1.46 0.64 2d9yA20 LYS 13 HG3 -0.56 0.09 0.02 -0.04 1.46 0.98 2d9yA20 LYS 13 HD2 -1.28 0.03 -0.13 -0.04 1.69 0.28 2d9yA20 LYS 13 HD3 -3.77 -0.06 -0.17 -0.04 1.68 -2.36 2d9yA20 LYS 13 HE2 -0.72 0.05 -0.12 -0.04 2.99 2.16 2d9yA20 LYS 13 HE3 -1.83 -0.04 -0.21 -0.04 2.99 0.88 2d9yA20 ALA 14 H -0.22 0.25 0.10 -0.55 8.40 7.99 2d9yA20 ALA 14 HA -0.15 0.24 0.89 -0.75 4.34 4.56 2d9yA20 ALA 14 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 2d9yA20 GLY 15 H -0.46 0.58 0.31 -0.55 8.43 8.31 2d9yA20 GLY 15 HA2 -0.06 0.10 0.59 -0.51 4.01 4.12 2d9yA20 GLY 15 HA3 0.29 0.02 0.28 -0.51 4.01 4.10 2d9yA20 TRP 16 H 0.74 0.12 0.17 -0.55 7.97 8.46 2d9yA20 TRP 16 HA 0.45 0.21 0.81 -0.75 4.62 5.32 2d9yA20 TRP 16 HB2 0.37 -0.07 0.24 -0.04 3.23 3.73 2d9yA20 TRP 16 HB3 0.27 0.06 0.05 -0.04 3.23 3.57 2d9yA20 TRP 16 HD1 0.47 -0.01 0.07 -0.04 7.22 7.71 2d9yA20 TRP 16 HE1 -0.26 0.00 -0.00 -0.04 10.20 9.90 2d9yA20 TRP 16 HE3 0.18 0.16 -0.22 -0.04 7.59 7.67 2d9yA20 TRP 16 HZ2 -0.20 -0.11 0.04 -0.04 7.44 7.13 2d9yA20 TRP 16 HZ3 0.11 0.21 -0.12 -0.04 7.13 7.29 2d9yA20 TRP 16 HH2 0.02 -0.02 0.13 -0.04 7.19 7.27 2d9yA20 LEU 17 H 0.35 0.37 0.41 -0.55 8.37 8.94 2d9yA20 LEU 17 HA 0.30 0.27 1.02 -0.75 4.35 5.19 2d9yA20 LEU 17 HB2 -0.31 -0.03 0.01 -0.04 1.64 1.27 2d9yA20 LEU 17 HB3 -0.28 0.02 -0.04 -0.04 1.64 1.29 2d9yA20 LEU 17 HG -0.27 -0.05 -0.48 -0.04 1.64 0.79 2d9yA20 LEU 17 HD13 -1.91 -0.00 -0.16 -0.04 0.93 -1.19 2d9yA20 LEU 17 HD23 -0.16 0.03 -0.23 -0.04 0.89 0.50 2d9yA20 PHE 18 H 0.46 0.37 0.28 -0.55 8.34 8.91 2d9yA20 PHE 18 HA 0.35 0.28 0.90 -0.75 4.62 5.40 2d9yA20 PHE 18 HB2 0.06 -0.06 0.10 -0.04 3.15 3.20 2d9yA20 PHE 18 HB3 0.52 -0.02 -0.20 -0.04 3.06 3.32 2d9yA20 PHE 18 HD2 0.19 0.02 -0.21 -0.04 7.28 7.23 2d9yA20 PHE 18 HE2 0.12 0.02 -0.09 -0.04 7.38 7.39 2d9yA20 PHE 18 HZ 0.06 0.01 -0.05 -0.04 7.32 7.29 2d9yA20 LYS 19 H 0.38 0.60 0.28 -0.55 8.42 9.12 2d9yA20 LYS 19 HA 0.23 0.30 0.96 -0.75 4.32 5.06 2d9yA20 LYS 19 HB2 0.49 -0.03 -0.01 -0.04 1.87 2.28 2d9yA20 LYS 19 HB3 0.12 -0.04 0.09 -0.04 1.79 1.91 2d9yA20 LYS 19 HG2 -0.01 0.11 -0.13 -0.04 1.46 1.39 2d9yA20 LYS 19 HG3 0.31 0.05 0.01 -0.04 1.46 1.79 2d9yA20 LYS 19 HD2 0.02 -0.05 -0.10 -0.04 1.69 1.52 2d9yA20 LYS 19 HD3 -0.06 -0.03 -0.11 -0.04 1.68 1.44 2d9yA20 LYS 19 HE2 0.31 0.00 -0.07 -0.04 2.99 3.20 2d9yA20 LYS 19 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.86 2d9yA20 GLN 20 H -0.31 0.21 0.08 -0.55 8.47 7.90 2d9yA20 GLN 20 HA -1.44 0.04 0.47 -0.75 4.36 2.67 2d9yA20 GLN 20 HB2 -1.54 -0.08 0.06 -0.04 2.15 0.54 2d9yA20 GLN 20 HB3 -0.56 0.00 0.13 -0.04 2.02 1.55 2d9yA20 GLN 20 HG2 -0.67 0.23 -0.12 -0.04 2.40 1.80 2d9yA20 GLN 20 HG3 -1.50 -0.04 -0.04 -0.04 2.39 0.77 2d9yA20 GLN 20 HE21 -0.22 -0.07 -0.08 -0.04 6.97 6.57 2d9yA20 GLN 20 HE22 -0.43 0.08 -0.07 -0.04 7.69 7.23 2d9yA20 ALA 21 H -0.44 0.32 0.38 -0.55 8.40 8.11 2d9yA20 ALA 21 HA -0.15 -0.08 0.35 -0.75 4.34 3.70 2d9yA20 ALA 21 HB3 -0.14 0.05 0.04 -0.04 1.41 1.32 2d9yA20 SER 22 H -0.11 -0.01 0.19 -0.55 8.46 7.98 2d9yA20 SER 22 HA -0.15 0.22 0.75 -0.75 4.49 4.55 2d9yA20 SER 22 HB2 -0.10 -0.00 0.03 -0.04 3.95 3.84 2d9yA20 SER 22 HB3 -0.13 0.04 0.09 -0.04 3.93 3.89 2d9yA20 SER 23 H -0.07 -0.00 0.15 -0.55 8.46 7.99 2d9yA20 SER 23 HA -0.06 0.24 0.91 -0.75 4.49 4.83 2d9yA20 SER 23 HB2 -0.03 -0.04 0.09 -0.04 3.95 3.92 2d9yA20 SER 23 HB3 -0.03 -0.01 0.03 -0.04 3.93 3.88 2d9yA20 GLY 24 H -0.04 0.11 0.12 -0.55 8.43 8.08 2d9yA20 GLY 24 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 2d9yA20 GLY 24 HA3 -0.03 0.11 0.70 -0.51 4.01 4.29 2d9yA20 VAL 25 H -0.03 0.05 0.11 -0.55 8.24 7.83 2d9yA20 VAL 25 HA -0.03 0.05 0.35 -0.75 4.13 3.74 2d9yA20 VAL 25 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2d9yA20 VAL 25 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.70 2d9yA20 VAL 25 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 2d9yA20 LYS 26 H -0.04 0.09 0.08 -0.55 8.42 8.00 2d9yA20 LYS 26 HA -0.14 0.23 0.60 -0.75 4.32 4.25 2d9yA20 LYS 26 HB2 -0.04 -0.07 0.21 -0.04 1.87 1.92 2d9yA20 LYS 26 HB3 -0.08 0.02 0.09 -0.04 1.79 1.79 2d9yA20 LYS 26 HG2 -0.13 0.10 -0.02 -0.04 1.46 1.38 2d9yA20 LYS 26 HG3 -0.07 -0.00 -0.03 -0.04 1.46 1.32 2d9yA20 LYS 26 HD2 -0.06 -0.00 0.02 -0.04 1.69 1.61 2d9yA20 LYS 26 HD3 -0.07 0.03 -0.00 -0.04 1.68 1.59 2d9yA20 LYS 26 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.92 2d9yA20 LYS 26 HE3 -0.03 -0.04 0.04 -0.04 2.99 2.92 2d9yA20 GLN 27 H -0.14 0.39 0.10 -0.55 8.47 8.27 2d9yA20 GLN 27 HA 0.08 0.20 0.79 -0.75 4.36 4.67 2d9yA20 GLN 27 HB2 0.10 -0.05 0.09 -0.04 2.15 2.24 2d9yA20 GLN 27 HB3 0.03 0.01 -0.23 -0.04 2.02 1.79 2d9yA20 GLN 27 HG2 -0.03 0.10 -0.18 -0.04 2.40 2.25 2d9yA20 GLN 27 HG3 0.00 -0.02 -0.33 -0.04 2.39 2.00 2d9yA20 GLN 27 HE21 0.07 0.02 -0.20 -0.04 6.97 6.82 2d9yA20 GLN 27 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.63 2d9yA20 TRP 28 H 0.31 0.20 0.11 -0.55 7.97 8.04 2d9yA20 TRP 28 HA 0.08 0.19 0.90 -0.75 4.62 5.05 2d9yA20 TRP 28 HB2 0.16 0.00 0.03 -0.04 3.23 3.37 2d9yA20 TRP 28 HB3 0.34 -0.03 -0.19 -0.04 3.23 3.31 2d9yA20 TRP 28 HD1 -0.01 -0.01 -0.20 -0.04 7.22 6.95 2d9yA20 TRP 28 HE1 -0.09 0.04 -0.14 -0.04 10.20 9.97 2d9yA20 TRP 28 HE3 0.17 -0.11 -0.60 -0.04 7.59 7.01 2d9yA20 TRP 28 HZ2 -0.20 0.04 -0.12 -0.04 7.44 7.13 2d9yA20 TRP 28 HZ3 -0.03 0.14 -0.24 -0.04 7.13 6.96 2d9yA20 TRP 28 HH2 -0.11 -0.01 -0.16 -0.04 7.19 6.86 2d9yA20 ASN 29 H 0.21 0.46 0.15 -0.55 8.53 8.80 2d9yA20 ASN 29 HA 0.14 0.15 0.93 -0.75 4.76 5.22 2d9yA20 ASN 29 HB2 0.07 0.04 -0.06 -0.04 2.88 2.89 2d9yA20 ASN 29 HB3 0.07 0.02 0.01 -0.04 2.79 2.84 2d9yA20 ASN 29 HD21 0.00 -0.10 -0.06 -0.04 7.03 6.83 2d9yA20 ASN 29 HD22 -0.07 0.08 0.08 -0.04 7.74 7.79 2d9yA20 LYS 30 H -0.04 0.18 0.15 -0.55 8.42 8.15 2d9yA20 LYS 30 HA -0.65 0.10 0.62 -0.75 4.32 3.64 2d9yA20 LYS 30 HB2 -1.14 -0.01 0.04 -0.04 1.87 0.72 2d9yA20 LYS 30 HB3 -0.19 -0.01 0.19 -0.04 1.79 1.73 2d9yA20 LYS 30 HG2 0.19 0.06 -0.24 -0.04 1.46 1.43 2d9yA20 LYS 30 HG3 -0.63 -0.01 -0.12 -0.04 1.46 0.66 2d9yA20 LYS 30 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 2d9yA20 LYS 30 HD3 -0.21 -0.01 0.00 -0.04 1.68 1.42 2d9yA20 LYS 30 HE2 -0.64 0.01 -0.06 -0.04 2.99 2.26 2d9yA20 LYS 30 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2d9yA20 ARG 31 H 0.18 0.58 0.41 -0.55 8.46 9.08 2d9yA20 ARG 31 HA 0.36 0.29 0.91 -0.75 4.34 5.15 2d9yA20 ARG 31 HB2 0.09 0.03 0.01 -0.04 1.90 1.98 2d9yA20 ARG 31 HB3 -0.00 -0.09 0.08 -0.04 1.80 1.75 2d9yA20 ARG 31 HG2 0.10 -0.03 -0.36 -0.04 1.67 1.34 2d9yA20 ARG 31 HG3 0.07 -0.07 -0.13 -0.04 1.67 1.50 2d9yA20 ARG 31 HD2 0.16 -0.14 -0.01 -0.04 3.22 3.18 2d9yA20 ARG 31 HD3 0.20 0.16 0.17 -0.04 3.22 3.70 2d9yA20 TRP 32 H 0.08 0.56 0.20 -0.55 7.97 8.26 2d9yA20 TRP 32 HA -0.53 0.15 0.97 -0.75 4.62 4.46 2d9yA20 TRP 32 HB2 -1.37 -0.07 -0.17 -0.04 3.23 1.58 2d9yA20 TRP 32 HB3 -0.32 0.00 -0.03 -0.04 3.23 2.84 2d9yA20 TRP 32 HD1 -0.35 -0.02 -0.26 -0.04 7.22 6.55 2d9yA20 TRP 32 HE1 -0.21 0.04 -0.17 -0.04 10.20 9.82 2d9yA20 TRP 32 HE3 -2.29 0.02 -0.20 -0.04 7.59 5.09 2d9yA20 TRP 32 HZ2 -0.06 0.05 -0.17 -0.04 7.44 7.21 2d9yA20 TRP 32 HZ3 -0.07 -0.14 -0.01 -0.04 7.13 6.87 2d9yA20 TRP 32 HH2 0.05 0.10 -0.13 -0.04 7.19 7.18 2d9yA20 PHE 33 H -0.36 0.47 0.31 -0.55 8.34 8.20 2d9yA20 PHE 33 HA -0.09 0.23 1.06 -0.75 4.62 5.07 2d9yA20 PHE 33 HB2 -0.51 0.04 0.15 -0.04 3.15 2.78 2d9yA20 PHE 33 HB3 -0.37 0.01 -0.03 -0.04 3.06 2.62 2d9yA20 PHE 33 HD2 -0.23 0.01 -0.14 -0.04 7.28 6.88 2d9yA20 PHE 33 HE2 0.03 0.04 -0.23 -0.04 7.38 7.17 2d9yA20 PHE 33 HZ 0.17 0.01 -0.15 -0.04 7.32 7.31 2d9yA20 VAL 34 H 0.12 0.77 0.26 -0.55 8.24 8.84 2d9yA20 VAL 34 HA -0.05 0.19 1.11 -0.75 4.13 4.63 2d9yA20 VAL 34 HB 0.31 -0.05 0.07 -0.04 2.12 2.41 2d9yA20 VAL 34 HG13 0.08 0.01 -0.18 -0.04 0.97 0.83 2d9yA20 VAL 34 HG23 -0.12 0.02 -0.28 -0.04 0.95 0.52 2d9yA20 LEU 35 H 0.16 0.47 0.23 -0.55 8.37 8.69 2d9yA20 LEU 35 HA 0.09 -0.04 0.60 -0.75 4.35 4.24 2d9yA20 LEU 35 HB2 0.27 -0.09 0.05 -0.04 1.64 1.84 2d9yA20 LEU 35 HB3 -0.06 -0.10 0.22 -0.04 1.64 1.67 2d9yA20 LEU 35 HG -0.03 0.09 -0.25 -0.04 1.64 1.41 2d9yA20 LEU 35 HD13 -0.01 0.05 -0.12 -0.04 0.93 0.81 2d9yA20 LEU 35 HD23 -0.05 -0.00 -0.25 -0.04 0.89 0.54 2d9yA20 VAL 36 H 0.06 0.43 0.37 -0.55 8.24 8.54 2d9yA20 VAL 36 HA 0.08 0.07 0.66 -0.75 4.13 4.19 2d9yA20 VAL 36 HB 0.37 0.03 0.03 -0.04 2.12 2.51 2d9yA20 VAL 36 HG13 0.14 0.03 -0.10 -0.04 0.97 1.00 2d9yA20 VAL 36 HG23 0.13 0.02 0.08 -0.04 0.95 1.13 2d9yA20 ASP 37 H 0.06 0.10 0.10 -0.55 8.40 8.10 2d9yA20 ASP 37 HA 0.00 0.11 0.32 -0.75 4.63 4.31 2d9yA20 ASP 37 HB2 0.03 -0.02 0.18 -0.04 2.71 2.86 2d9yA20 ASP 37 HB3 0.02 -0.14 0.13 -0.04 2.70 2.68 2d9yA20 ARG 38 H 0.01 -0.24 -0.10 -0.55 8.46 7.58 2d9yA20 ARG 38 HA -0.03 0.30 0.94 -0.75 4.34 4.80 2d9yA20 ARG 38 HB2 -0.01 -0.14 0.03 -0.04 1.90 1.73 2d9yA20 ARG 38 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.71 2d9yA20 ARG 38 HG2 -0.02 0.16 0.14 -0.04 1.67 1.91 2d9yA20 ARG 38 HG3 -0.01 -0.07 -0.17 -0.04 1.67 1.38 2d9yA20 ARG 38 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 2d9yA20 ARG 38 HD3 -0.01 0.09 0.06 -0.04 3.22 3.32 2d9yA20 CYS 39 H -0.02 -0.20 0.04 -0.55 8.50 7.77 2d9yA20 CYS 39 HA -0.21 -0.04 0.71 -0.75 4.58 4.28 2d9yA20 CYS 39 HB2 -0.07 -0.04 0.05 -0.04 2.97 2.86 2d9yA20 CYS 39 HB3 -0.52 0.03 0.06 -0.04 2.97 2.50 2d9yA20 LEU 40 H -0.51 0.46 0.27 -0.55 8.37 8.04 2d9yA20 LEU 40 HA -0.14 0.06 0.96 -0.75 4.35 4.48 2d9yA20 LEU 40 HB2 -0.12 0.06 -0.11 -0.04 1.64 1.43 2d9yA20 LEU 40 HB3 -0.25 0.18 0.07 -0.04 1.64 1.60 2d9yA20 LEU 40 HG 0.06 -0.02 -0.36 -0.04 1.64 1.29 2d9yA20 LEU 40 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.85 2d9yA20 LEU 40 HD23 -0.32 -0.00 -0.17 -0.04 0.89 0.36 2d9yA20 PHE 41 H 0.09 0.35 0.14 -0.55 8.34 8.38 2d9yA20 PHE 41 HA -0.06 0.14 0.90 -0.75 4.62 4.85 2d9yA20 PHE 41 HB2 -0.01 0.06 0.06 -0.04 3.15 3.23 2d9yA20 PHE 41 HB3 -0.40 0.05 0.22 -0.04 3.06 2.89 2d9yA20 PHE 41 HD2 -0.07 0.16 0.06 -0.04 7.28 7.39 2d9yA20 PHE 41 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 2d9yA20 PHE 41 HZ -0.02 0.00 -0.06 -0.04 7.32 7.20 2d9yA20 TYR 42 H -0.52 0.32 0.27 -0.55 8.29 7.81 2d9yA20 TYR 42 HA -0.31 0.33 1.02 -0.75 4.56 4.85 2d9yA20 TYR 42 HB2 -0.88 -0.00 -0.03 -0.04 3.06 2.10 2d9yA20 TYR 42 HB3 -1.29 0.01 -0.26 -0.04 2.98 1.40 2d9yA20 TYR 42 HD2 -0.18 0.00 -0.29 -0.04 7.15 6.64 2d9yA20 TYR 42 HE2 -0.03 0.01 -0.20 -0.04 6.85 6.60 2d9yA20 TYR 43 H 0.15 0.56 0.35 -0.55 8.29 8.79 2d9yA20 TYR 43 HA -0.09 0.05 0.83 -0.75 4.56 4.60 2d9yA20 TYR 43 HB2 0.08 0.07 0.01 -0.04 3.06 3.19 2d9yA20 TYR 43 HB3 -0.01 -0.04 0.21 -0.04 2.98 3.10 2d9yA20 TYR 43 HD2 -0.02 0.16 -0.22 -0.04 7.15 7.02 2d9yA20 TYR 43 HE2 -0.04 0.01 -0.23 -0.04 6.85 6.55 2d9yA20 LYS 44 H 0.13 0.20 0.22 -0.55 8.42 8.42 2d9yA20 LYS 44 HA 0.16 0.09 0.43 -0.75 4.32 4.25 2d9yA20 LYS 44 HB2 0.09 0.02 0.19 -0.04 1.87 2.14 2d9yA20 LYS 44 HB3 0.11 -0.03 0.07 -0.04 1.79 1.89 2d9yA20 LYS 44 HG2 0.09 0.01 0.02 -0.04 1.46 1.53 2d9yA20 LYS 44 HG3 0.13 0.04 0.11 -0.04 1.46 1.69 2d9yA20 LYS 44 HD2 0.08 0.03 0.04 -0.04 1.69 1.80 2d9yA20 LYS 44 HD3 0.11 -0.02 0.06 -0.04 1.68 1.78 2d9yA20 LYS 44 HE2 0.06 -0.03 0.04 -0.04 2.99 3.03 2d9yA20 LYS 44 HE3 0.06 0.01 0.02 -0.04 2.99 3.04 2d9yA20 ASP 45 H 0.13 0.09 -0.17 -0.55 8.40 7.90 2d9yA20 ASP 45 HA 0.12 0.20 0.45 -0.75 4.63 4.64 2d9yA20 ASP 45 HB2 0.10 -0.12 -0.04 -0.04 2.71 2.61 2d9yA20 ASP 45 HB3 0.37 0.00 0.17 -0.04 2.70 3.20 2d9yA20 GLU 46 H -0.10 0.22 0.10 -0.55 8.60 8.27 2d9yA20 GLU 46 HA -1.05 0.10 0.27 -0.75 4.29 2.85 2d9yA20 GLU 46 HB2 -0.19 -0.02 0.03 -0.04 2.09 1.88 2d9yA20 GLU 46 HB3 -0.41 0.08 -0.01 -0.04 1.99 1.62 2d9yA20 GLU 46 HG2 -0.39 -0.07 0.08 -0.04 2.34 1.93 2d9yA20 GLU 46 HG3 -0.11 0.04 0.03 -0.04 2.34 2.25 2d9yA20 LYS 47 H -0.08 -0.02 -0.55 -0.55 8.42 7.21 2d9yA20 LYS 47 HA -0.07 0.08 0.26 -0.75 4.32 3.84 2d9yA20 LYS 47 HB2 0.00 -0.08 0.00 -0.04 1.87 1.75 2d9yA20 LYS 47 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 2d9yA20 LYS 47 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 2d9yA20 LYS 47 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 2d9yA20 LYS 47 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2d9yA20 LYS 47 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2d9yA20 LYS 47 HE2 0.04 -0.09 -0.04 -0.04 2.99 2.86 2d9yA20 LYS 47 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 2d9yA20 GLU 48 H -0.08 0.39 -0.36 -0.55 8.60 8.00 2d9yA20 GLU 48 HA -0.15 -0.04 0.25 -0.75 4.29 3.60 2d9yA20 GLU 48 HB2 -0.22 0.21 -0.23 -0.04 2.09 1.81 2d9yA20 GLU 48 HB3 -0.39 -0.06 0.15 -0.04 1.99 1.65 2d9yA20 GLU 48 HG2 -1.31 -0.08 -0.07 -0.04 2.34 0.84 2d9yA20 GLU 48 HG3 -0.32 0.09 -0.09 -0.04 2.34 1.98 2d9yA20 GLU 49 H 0.01 -0.08 -0.54 -0.55 8.60 7.44 2d9yA20 GLU 49 HA -0.01 0.16 0.39 -0.75 4.29 4.07 2d9yA20 GLU 49 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 2d9yA20 GLU 49 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 2d9yA20 GLU 49 HG2 0.04 -0.13 -0.03 -0.04 2.34 2.18 2d9yA20 GLU 49 HG3 0.02 0.05 -0.29 -0.04 2.34 2.07 2d9yA20 SER 50 H 0.12 0.02 -0.37 -0.55 8.46 7.68 2d9yA20 SER 50 HA 0.03 0.12 0.40 -0.75 4.49 4.29 2d9yA20 SER 50 HB2 0.01 0.10 -0.40 -0.04 3.95 3.62 2d9yA20 SER 50 HB3 0.00 -0.07 -0.17 -0.04 3.93 3.65 2d9yA20 ILE 51 H -0.07 0.19 0.10 -0.55 8.25 7.92 2d9yA20 ILE 51 HA -0.58 0.17 0.84 -0.75 4.18 3.85 2d9yA20 ILE 51 HB -0.24 -0.01 0.15 -0.04 1.89 1.76 2d9yA20 ILE 51 HG12 -0.67 0.03 0.02 -0.04 1.49 0.84 2d9yA20 ILE 51 HG13 -0.02 -0.05 -0.04 -0.04 1.21 1.05 2d9yA20 ILE 51 HG23 -0.39 -0.10 0.04 -0.04 0.93 0.44 2d9yA20 ILE 51 HD13 -0.52 0.00 0.00 -0.04 0.88 0.32 2d9yA20 LEU 52 H -0.58 0.28 0.33 -0.55 8.37 7.85 2d9yA20 LEU 52 HA -0.13 0.12 0.53 -0.75 4.35 4.11 2d9yA20 LEU 52 HB2 -0.37 -0.03 0.08 -0.04 1.64 1.28 2d9yA20 LEU 52 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 2d9yA20 LEU 52 HG -0.01 0.05 0.01 -0.04 1.64 1.65 2d9yA20 LEU 52 HD13 -0.04 -0.02 0.08 -0.04 0.93 0.92 2d9yA20 LEU 52 HD23 0.12 0.00 -0.00 -0.04 0.89 0.96 2d9yA20 GLY 53 H -1.00 0.15 0.07 -0.55 8.43 7.10 2d9yA20 GLY 53 HA2 -0.02 0.18 0.53 -0.51 4.01 4.19 2d9yA20 GLY 53 HA3 0.20 0.04 0.27 -0.51 4.01 4.00 2d9yA20 SER 54 H 0.15 0.25 0.19 -0.55 8.46 8.50 2d9yA20 SER 54 HA 0.09 0.16 0.98 -0.75 4.49 4.96 2d9yA20 SER 54 HB2 0.39 0.03 -0.07 -0.04 3.95 4.26 2d9yA20 SER 54 HB3 0.11 -0.01 0.04 -0.04 3.93 4.04 2d9yA20 ILE 55 H -0.40 0.74 0.29 -0.55 8.25 8.33 2d9yA20 ILE 55 HA -0.17 0.20 0.89 -0.75 4.18 4.35 2d9yA20 ILE 55 HB -0.16 -0.05 -0.00 -0.04 1.89 1.63 2d9yA20 ILE 55 HG12 0.11 0.07 -0.17 -0.04 1.49 1.46 2d9yA20 ILE 55 HG13 0.16 -0.17 -0.81 -0.04 1.21 0.35 2d9yA20 ILE 55 HG23 -0.56 0.02 -0.15 -0.04 0.93 0.20 2d9yA20 ILE 55 HD13 0.41 -0.02 -0.24 -0.04 0.88 0.99 2d9yA20 PRO 56 HA -0.26 -0.05 0.51 -0.51 4.44 4.13 2d9yA20 PRO 56 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 2d9yA20 PRO 56 HB3 -0.07 0.03 0.09 -0.04 2.02 2.02 2d9yA20 PRO 56 HG2 0.05 0.04 0.14 -0.04 2.03 2.22 2d9yA20 PRO 56 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2d9yA20 PRO 56 HD2 -0.15 0.13 0.21 -0.04 3.68 3.83 2d9yA20 PRO 56 HD3 -0.08 0.13 0.00 -0.04 3.65 3.66 2d9yA20 LEU 57 H -0.28 0.12 0.16 -0.55 8.37 7.82 2d9yA20 LEU 57 HA -0.85 0.13 0.72 -0.75 4.35 3.59 2d9yA20 LEU 57 HB2 -0.21 0.23 0.24 -0.04 1.64 1.87 2d9yA20 LEU 57 HB3 -0.14 0.08 0.18 -0.04 1.64 1.72 2d9yA20 LEU 57 HG -0.38 -0.04 -0.22 -0.04 1.64 0.96 2d9yA20 LEU 57 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.69 2d9yA20 LEU 57 HD23 -0.22 0.01 -0.14 -0.04 0.89 0.49 2d9yA20 LEU 58 H 0.00 0.19 -0.50 -0.55 8.37 7.51 2d9yA20 LEU 58 HA -0.00 0.36 0.98 -0.75 4.35 4.93 2d9yA20 LEU 58 HB2 -0.01 -0.07 -0.06 -0.04 1.64 1.46 2d9yA20 LEU 58 HB3 0.04 -0.04 0.09 -0.04 1.64 1.68 2d9yA20 LEU 58 HG 0.00 0.02 -0.15 -0.04 1.64 1.47 2d9yA20 LEU 58 HD13 -0.00 0.04 0.03 -0.04 0.93 0.95 2d9yA20 LEU 58 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2d9yA20 SER 59 H -0.00 0.54 0.30 -0.55 8.46 8.75 2d9yA20 SER 59 HA -0.04 0.19 0.32 -0.75 4.49 4.20 2d9yA20 SER 59 HB2 -0.07 -0.04 -0.25 -0.04 3.95 3.54 2d9yA20 SER 59 HB3 -0.83 0.07 0.30 -0.04 3.93 3.43 2d9yA20 PHE 60 H 0.15 0.09 -0.35 -0.55 8.34 7.68 2d9yA20 PHE 60 HA -0.10 0.09 0.43 -0.75 4.62 4.29 2d9yA20 PHE 60 HB2 -0.08 0.02 -0.13 -0.04 3.15 2.91 2d9yA20 PHE 60 HB3 -0.03 -0.04 -0.28 -0.04 3.06 2.66 2d9yA20 PHE 60 HD2 -0.14 -0.07 -0.42 -0.04 7.28 6.61 2d9yA20 PHE 60 HE2 -0.15 -0.04 -0.05 -0.04 7.38 7.09 2d9yA20 PHE 60 HZ -0.08 -0.12 0.03 -0.04 7.32 7.10 2d9yA20 ARG 61 H 0.02 0.49 0.11 -0.55 8.46 8.53 2d9yA20 ARG 61 HA 0.06 0.16 0.79 -0.75 4.34 4.59 2d9yA20 ARG 61 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 2d9yA20 ARG 61 HB3 0.02 0.05 0.31 -0.04 1.80 2.13 2d9yA20 ARG 61 HG2 0.03 -0.01 -0.16 -0.04 1.67 1.49 2d9yA20 ARG 61 HG3 0.03 0.02 -0.04 -0.04 1.67 1.64 2d9yA20 ARG 61 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2d9yA20 ARG 61 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2d9yA20 VAL 62 H 0.08 0.31 0.05 -0.55 8.24 8.13 2d9yA20 VAL 62 HA 0.13 0.39 0.83 -0.75 4.13 4.73 2d9yA20 VAL 62 HB 0.07 0.07 0.04 -0.04 2.12 2.26 2d9yA20 VAL 62 HG13 0.19 -0.04 -0.32 -0.04 0.97 0.76 2d9yA20 VAL 62 HG23 0.14 -0.02 -0.35 -0.04 0.95 0.68 2d9yA20 ALA 63 H 0.13 0.46 0.27 -0.55 8.40 8.71 2d9yA20 ALA 63 HA 0.08 0.02 0.52 -0.75 4.34 4.21 2d9yA20 ALA 63 HB3 0.06 0.05 -0.06 -0.04 1.41 1.42 2d9yA20 ALA 64 H 0.10 0.09 0.13 -0.55 8.40 8.18 2d9yA20 ALA 64 HA 0.20 0.11 0.55 -0.75 4.34 4.45 2d9yA20 ALA 64 HB3 0.09 -0.01 0.14 -0.04 1.41 1.59 2d9yA20 VAL 65 H 0.15 0.53 0.32 -0.55 8.24 8.69 2d9yA20 VAL 65 HA 0.16 0.05 0.40 -0.75 4.13 3.99 2d9yA20 VAL 65 HB 0.16 0.00 0.04 -0.04 2.12 2.29 2d9yA20 VAL 65 HG13 0.30 -0.02 -0.29 -0.04 0.97 0.92 2d9yA20 VAL 65 HG23 0.05 0.03 -0.08 -0.04 0.95 0.91 2d9yA20 GLN 66 H 0.13 0.08 0.16 -0.55 8.47 8.29 2d9yA20 GLN 66 HA 0.05 0.29 0.84 -0.75 4.36 4.78 2d9yA20 GLN 66 HB2 0.08 0.01 0.07 -0.04 2.15 2.27 2d9yA20 GLN 66 HB3 0.04 -0.17 0.04 -0.04 2.02 1.90 2d9yA20 GLN 66 HG2 0.04 0.05 0.04 -0.04 2.40 2.48 2d9yA20 GLN 66 HG3 0.06 0.09 -0.07 -0.04 2.39 2.43 2d9yA20 GLN 66 HE21 0.03 -0.01 0.02 -0.04 6.97 6.96 2d9yA20 GLN 66 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2d9yA20 PRO 67 HA 0.01 0.13 0.42 -0.51 4.44 4.48 2d9yA20 PRO 67 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 2d9yA20 PRO 67 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2d9yA20 PRO 67 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2d9yA20 PRO 67 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 2d9yA20 PRO 67 HD2 0.03 0.10 0.22 -0.04 3.68 3.99 2d9yA20 PRO 67 HD3 0.02 0.22 0.20 -0.04 3.65 4.06 2d9yA20 SER 68 H 0.03 0.09 -0.49 -0.55 8.46 7.54 2d9yA20 SER 68 HA 0.01 0.22 0.83 -0.75 4.49 4.80 2d9yA20 SER 68 HB2 0.01 0.01 -0.02 -0.04 3.95 3.91 2d9yA20 SER 68 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 2d9yA20 ASP 69 H 0.02 0.32 -0.38 -0.55 8.40 7.81 2d9yA20 ASP 69 HA 0.02 0.25 0.77 -0.75 4.63 4.91 2d9yA20 ASP 69 HB2 0.07 0.16 0.09 -0.04 2.71 2.99 2d9yA20 ASP 69 HB3 0.03 0.04 0.10 -0.04 2.70 2.83 2d9yA20 ASN 70 H -0.01 0.10 -0.34 -0.55 8.53 7.73 2d9yA20 ASN 70 HA -0.02 0.03 0.19 -0.75 4.76 4.21 2d9yA20 ASN 70 HB2 -0.06 0.17 0.04 -0.04 2.88 2.99 2d9yA20 ASN 70 HB3 -0.03 -0.03 0.10 -0.04 2.79 2.80 2d9yA20 ASN 70 HD21 -0.06 0.07 -0.20 -0.04 7.03 6.79 2d9yA20 ASN 70 HD22 -0.03 0.01 -0.14 -0.04 7.74 7.54 2d9yA20 ILE 71 H -0.01 0.05 -0.38 -0.55 8.25 7.36 2d9yA20 ILE 71 HA 0.07 0.18 0.72 -0.75 4.18 4.40 2d9yA20 ILE 71 HB -0.00 0.02 0.07 -0.04 1.89 1.93 2d9yA20 ILE 71 HG12 -0.06 0.02 -0.33 -0.04 1.49 1.08 2d9yA20 ILE 71 HG13 0.07 -0.08 -0.09 -0.04 1.21 1.07 2d9yA20 ILE 71 HG23 -0.06 0.03 -0.14 -0.04 0.93 0.72 2d9yA20 ILE 71 HD13 -0.13 0.04 -0.14 -0.04 0.88 0.61 2d9yA20 SER 72 H 0.03 0.30 -0.04 -0.55 8.46 8.20 2d9yA20 SER 72 HA -0.06 0.11 0.46 -0.75 4.49 4.25 2d9yA20 SER 72 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 2d9yA20 SER 72 HB3 -0.05 -0.01 0.16 -0.04 3.93 3.99 2d9yA20 ARG 73 H -0.14 0.64 -0.43 -0.55 8.46 7.97 2d9yA20 ARG 73 HA -0.24 0.05 0.52 -0.75 4.34 3.92 2d9yA20 ARG 73 HB2 -0.52 -0.07 -0.23 -0.04 1.90 1.04 2d9yA20 ARG 73 HB3 -0.46 0.08 -0.09 -0.04 1.80 1.29 2d9yA20 ARG 73 HG2 -0.38 0.19 0.11 -0.04 1.67 1.54 2d9yA20 ARG 73 HG3 -0.57 -0.10 -0.55 -0.04 1.67 0.42 2d9yA20 ARG 73 HD2 -1.06 -0.02 -0.12 -0.04 3.22 1.97 2d9yA20 ARG 73 HD3 -1.18 -0.06 -0.15 -0.04 3.22 1.79 2d9yA20 LYS 74 H -0.25 0.12 0.06 -0.55 8.42 7.80 2d9yA20 LYS 74 HA -0.23 0.16 0.64 -0.75 4.32 4.13 2d9yA20 LYS 74 HB2 -0.48 0.04 0.06 -0.04 1.87 1.46 2d9yA20 LYS 74 HB3 -0.99 -0.07 0.12 -0.04 1.79 0.81 2d9yA20 LYS 74 HG2 -0.19 0.05 -0.03 -0.04 1.46 1.24 2d9yA20 LYS 74 HG3 -0.19 0.01 -0.02 -0.04 1.46 1.22 2d9yA20 LYS 74 HD2 -0.23 -0.03 0.04 -0.04 1.69 1.43 2d9yA20 LYS 74 HD3 -0.11 0.03 0.00 -0.04 1.68 1.56 2d9yA20 LYS 74 HE2 -0.10 0.01 0.00 -0.04 2.99 2.87 2d9yA20 LYS 74 HE3 -0.20 -0.00 0.01 -0.04 2.99 2.76 2d9yA20 HIS 75 H -0.34 0.13 0.15 -0.55 8.41 7.79 2d9yA20 HIS 75 HA 0.07 0.00 0.37 -0.75 4.63 4.32 2d9yA20 HIS 75 HB2 0.03 0.38 0.08 -0.04 3.26 3.71 2d9yA20 HIS 75 HB3 0.09 -0.12 0.07 -0.04 3.20 3.19 2d9yA20 HIS 75 HD2 -0.02 0.24 -0.28 -0.04 6.97 6.86 2d9yA20 HIS 75 HE1 0.01 0.03 0.03 -0.04 7.75 7.78 2d9yA20 THR 76 H 0.05 0.12 -0.12 -0.55 8.28 7.79 2d9yA20 THR 76 HA -0.04 0.18 1.14 -0.75 4.39 4.91 2d9yA20 THR 76 HB -0.05 0.01 -0.07 -0.04 4.32 4.17 2d9yA20 THR 76 HG23 -0.10 -0.01 -0.32 -0.04 1.22 0.75 2d9yA20 PHE 77 H -0.52 0.85 0.37 -0.55 8.34 8.49 2d9yA20 PHE 77 HA 0.08 0.08 0.84 -0.75 4.62 4.88 2d9yA20 PHE 77 HB2 0.08 0.04 -0.21 -0.04 3.15 3.02 2d9yA20 PHE 77 HB3 0.09 -0.04 -0.27 -0.04 3.06 2.80 2d9yA20 PHE 77 HD2 0.12 -0.04 -0.30 -0.04 7.28 7.01 2d9yA20 PHE 77 HE2 -0.16 -0.02 -0.19 -0.04 7.38 6.97 2d9yA20 PHE 77 HZ -0.97 -0.02 -0.20 -0.04 7.32 6.08 2d9yA20 LYS 78 H 0.15 0.58 0.18 -0.55 8.42 8.77 2d9yA20 LYS 78 HA -0.36 0.13 1.10 -0.75 4.32 4.44 2d9yA20 LYS 78 HB2 -1.07 0.12 0.02 -0.04 1.87 0.90 2d9yA20 LYS 78 HB3 -0.28 -0.10 -0.03 -0.04 1.79 1.34 2d9yA20 LYS 78 HG2 0.06 -0.00 0.03 -0.04 1.46 1.52 2d9yA20 LYS 78 HG3 -0.05 0.05 0.09 -0.04 1.46 1.52 2d9yA20 LYS 78 HD2 -0.16 0.03 -0.08 -0.04 1.69 1.43 2d9yA20 LYS 78 HD3 0.16 -0.09 -0.01 -0.04 1.68 1.69 2d9yA20 LYS 78 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 2d9yA20 LYS 78 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 2d9yA20 ALA 79 H -0.26 0.68 0.08 -0.55 8.40 8.36 2d9yA20 ALA 79 HA 0.11 0.36 0.75 -0.75 4.34 4.81 2d9yA20 ALA 79 HB3 0.27 -0.02 -0.16 -0.04 1.41 1.46 2d9yA20 GLU 80 H 0.01 0.48 0.15 -0.55 8.60 8.69 2d9yA20 GLU 80 HA -0.00 0.39 1.07 -0.75 4.29 4.99 2d9yA20 GLU 80 HB2 -0.07 -0.07 -0.01 -0.04 2.09 1.91 2d9yA20 GLU 80 HB3 -0.06 0.01 0.01 -0.04 1.99 1.91 2d9yA20 GLU 80 HG2 -0.05 0.12 -0.13 -0.04 2.34 2.23 2d9yA20 GLU 80 HG3 -0.03 -0.03 -0.12 -0.04 2.34 2.12 2d9yA20 HIS 81 H -0.16 0.37 0.04 -0.55 8.41 8.11 2d9yA20 HIS 81 HA -0.26 0.28 1.03 -0.75 4.63 4.93 2d9yA20 HIS 81 HB2 -1.19 0.07 -0.10 -0.04 3.26 2.00 2d9yA20 HIS 81 HB3 -0.43 -0.22 0.10 -0.04 3.20 2.62 2d9yA20 HIS 81 HD2 -0.14 0.07 0.28 -0.04 6.97 7.13 2d9yA20 HIS 81 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 2d9yA20 ALA 82 H -0.32 0.28 0.18 -0.55 8.40 7.99 2d9yA20 ALA 82 HA -0.15 0.11 0.42 -0.75 4.34 3.97 2d9yA20 ALA 82 HB3 -0.18 0.02 0.11 -0.04 1.41 1.33 2d9yA20 GLY 83 H -0.67 -0.17 -0.63 -0.55 8.43 6.42 2d9yA20 GLY 83 HA2 -0.14 0.21 0.80 -0.51 4.01 4.36 2d9yA20 GLY 83 HA3 -0.23 -0.01 0.24 -0.51 4.01 3.50 2d9yA20 VAL 84 H -0.16 -0.08 -0.11 -0.55 8.24 7.34 2d9yA20 VAL 84 HA 0.05 0.22 0.91 -0.75 4.13 4.55 2d9yA20 VAL 84 HB 0.02 -0.03 0.01 -0.04 2.12 2.07 2d9yA20 VAL 84 HG13 -0.46 -0.05 0.01 -0.04 0.97 0.42 2d9yA20 VAL 84 HG23 0.26 0.03 0.11 -0.04 0.95 1.31 2d9yA20 ARG 85 H 0.23 0.09 0.17 -0.55 8.46 8.39 2d9yA20 ARG 85 HA 0.03 0.18 0.64 -0.75 4.34 4.43 2d9yA20 ARG 85 HB2 0.13 -0.01 0.12 -0.04 1.90 2.09 2d9yA20 ARG 85 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.72 2d9yA20 ARG 85 HG2 -0.19 0.03 0.02 -0.04 1.67 1.49 2d9yA20 ARG 85 HG3 -0.07 -0.11 0.15 -0.04 1.67 1.59 2d9yA20 ARG 85 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 2d9yA20 ARG 85 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2d9yA20 THR 86 H -0.03 0.16 0.13 -0.55 8.28 7.99 2d9yA20 THR 86 HA 0.03 0.18 0.97 -0.75 4.39 4.82 2d9yA20 THR 86 HB 0.04 -0.01 0.17 -0.04 4.32 4.49 2d9yA20 THR 86 HG23 -0.17 0.03 -0.16 -0.04 1.22 0.87 2d9yA20 TYR 87 H 0.29 0.80 0.24 -0.55 8.29 9.07 2d9yA20 TYR 87 HA -0.13 0.16 0.76 -0.75 4.56 4.59 2d9yA20 TYR 87 HB2 -0.09 0.05 0.07 -0.04 3.06 3.04 2d9yA20 TYR 87 HB3 -0.44 -0.02 0.07 -0.04 2.98 2.55 2d9yA20 TYR 87 HD2 0.10 0.09 -0.11 -0.04 7.15 7.18 2d9yA20 TYR 87 HE2 0.13 -0.06 -0.04 -0.04 6.85 6.84 2d9yA20 PHE 88 H -0.38 0.21 0.24 -0.55 8.34 7.86 2d9yA20 PHE 88 HA -0.30 0.18 0.99 -0.75 4.62 4.74 2d9yA20 PHE 88 HB2 -0.19 -0.05 0.05 -0.04 3.15 2.93 2d9yA20 PHE 88 HB3 0.13 -0.01 0.00 -0.04 3.06 3.14 2d9yA20 PHE 88 HD2 -0.08 -0.02 -0.19 -0.04 7.28 6.96 2d9yA20 PHE 88 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 2d9yA20 PHE 88 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 2d9yA20 PHE 89 H -0.22 0.66 0.30 -0.55 8.34 8.52 2d9yA20 PHE 89 HA -0.10 0.42 0.82 -0.75 4.62 5.00 2d9yA20 PHE 89 HB2 -1.60 -0.05 -0.03 -0.04 3.15 1.43 2d9yA20 PHE 89 HB3 -0.80 -0.04 -0.06 -0.04 3.06 2.12 2d9yA20 PHE 89 HD2 -0.33 -0.00 -0.19 -0.04 7.28 6.71 2d9yA20 PHE 89 HE2 -0.12 -0.02 -0.17 -0.04 7.38 7.02 2d9yA20 PHE 89 HZ -0.04 -0.00 -0.15 -0.04 7.32 7.08 2d9yA20 SER 90 H 0.05 0.34 0.27 -0.55 8.46 8.58 2d9yA20 SER 90 HA -0.25 0.14 1.01 -0.75 4.49 4.63 2d9yA20 SER 90 HB2 -0.75 0.01 -0.07 -0.04 3.95 3.09 2d9yA20 SER 90 HB3 -0.52 -0.08 0.07 -0.04 3.93 3.36 2d9yA20 ALA 91 H 0.02 0.80 0.38 -0.55 8.40 9.06 2d9yA20 ALA 91 HA 0.17 0.13 1.01 -0.75 4.34 4.90 2d9yA20 ALA 91 HB3 0.30 -0.01 0.11 -0.04 1.41 1.77 2d9yA20 GLU 92 H 0.20 0.21 0.21 -0.55 8.60 8.67 2d9yA20 GLU 92 HA 0.01 0.10 0.40 -0.75 4.29 4.05 2d9yA20 GLU 92 HB2 0.15 -0.05 0.10 -0.04 2.09 2.26 2d9yA20 GLU 92 HB3 0.08 0.02 0.09 -0.04 1.99 2.14 2d9yA20 GLU 92 HG2 0.15 0.02 0.02 -0.04 2.34 2.48 2d9yA20 GLU 92 HG3 0.34 0.08 0.15 -0.04 2.34 2.87 2d9yA20 SER 93 H 0.12 0.02 -0.11 -0.55 8.46 7.94 2d9yA20 SER 93 HA -0.10 0.33 0.96 -0.75 4.49 4.92 2d9yA20 SER 93 HB2 0.07 -0.05 0.09 -0.04 3.95 4.02 2d9yA20 SER 93 HB3 -0.02 -0.09 0.09 -0.04 3.93 3.87 2d9yA20 PRO 94 HA -0.33 0.09 0.47 -0.51 4.44 4.16 2d9yA20 PRO 94 HB2 -0.11 0.06 0.02 -0.04 2.28 2.21 2d9yA20 PRO 94 HB3 -0.56 0.06 0.13 -0.04 2.02 1.61 2d9yA20 PRO 94 HG2 -0.13 0.03 0.08 -0.04 2.03 1.97 2d9yA20 PRO 94 HG3 -0.18 0.11 0.10 -0.04 2.03 2.01 2d9yA20 PRO 94 HD2 -0.17 0.09 0.26 -0.04 3.68 3.83 2d9yA20 PRO 94 HD3 -0.52 0.27 0.21 -0.04 3.65 3.57 2d9yA20 GLU 95 H -0.07 0.14 -0.21 -0.55 8.60 7.91 2d9yA20 GLU 95 HA -0.00 0.15 0.46 -0.75 4.29 4.14 2d9yA20 GLU 95 HB2 0.00 0.07 0.04 -0.04 2.09 2.16 2d9yA20 GLU 95 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2d9yA20 GLU 95 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 2d9yA20 GLU 95 HG3 0.04 0.01 -0.16 -0.04 2.34 2.19 2d9yA20 GLU 96 H 0.07 0.12 -0.43 -0.55 8.60 7.81 2d9yA20 GLU 96 HA 0.11 0.16 0.54 -0.75 4.29 4.35 2d9yA20 GLU 96 HB2 0.22 0.04 0.14 -0.04 2.09 2.45 2d9yA20 GLU 96 HB3 0.48 0.05 -0.07 -0.04 1.99 2.40 2d9yA20 GLU 96 HG2 0.30 0.05 -0.01 -0.04 2.34 2.63 2d9yA20 GLU 96 HG3 0.15 -0.01 -0.07 -0.04 2.34 2.37 2d9yA20 GLN 97 H 0.19 0.34 -0.02 -0.55 8.47 8.44 2d9yA20 GLN 97 HA 0.37 0.06 0.25 -0.75 4.36 4.28 2d9yA20 GLN 97 HB2 0.31 0.22 0.10 -0.04 2.15 2.74 2d9yA20 GLN 97 HB3 0.18 0.02 0.15 -0.04 2.02 2.33 2d9yA20 GLN 97 HG2 0.18 0.01 -0.45 -0.04 2.40 2.09 2d9yA20 GLN 97 HG3 0.43 0.01 -0.46 -0.04 2.39 2.34 2d9yA20 GLN 97 HE21 0.20 0.21 -0.07 -0.04 6.97 7.27 2d9yA20 GLN 97 HE22 0.13 0.03 0.07 -0.04 7.69 7.88 2d9yA20 GLU 98 H 0.07 0.31 -0.21 -0.55 8.60 8.23 2d9yA20 GLU 98 HA 0.00 0.03 0.32 -0.75 4.29 3.89 2d9yA20 GLU 98 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 2d9yA20 GLU 98 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.95 2d9yA20 GLU 98 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 2d9yA20 GLU 98 HG3 0.05 0.04 0.09 -0.04 2.34 2.49 2d9yA20 ALA 99 H -0.00 0.21 -0.37 -0.55 8.40 7.68 2d9yA20 ALA 99 HA -0.11 0.02 0.34 -0.75 4.34 3.83 2d9yA20 ALA 99 HB3 -0.15 0.01 0.14 -0.04 1.41 1.37 2d9yA20 TRP 100 H 0.03 0.67 -0.35 -0.55 7.97 7.78 2d9yA20 TRP 100 HA -0.21 -0.01 0.47 -0.75 4.62 4.11 2d9yA20 TRP 100 HB2 -0.77 0.19 0.09 -0.04 3.23 2.71 2d9yA20 TRP 100 HB3 -0.77 -0.04 -0.12 -0.04 3.23 2.26 2d9yA20 TRP 100 HD1 0.01 0.06 -0.35 -0.04 7.22 6.90 2d9yA20 TRP 100 HE1 0.03 -0.06 -0.18 -0.04 10.20 9.95 2d9yA20 TRP 100 HE3 -0.19 -0.04 -0.10 -0.04 7.59 7.22 2d9yA20 TRP 100 HZ2 -0.22 -0.06 -0.15 -0.04 7.44 6.96 2d9yA20 TRP 100 HZ3 -0.17 0.02 -0.12 -0.04 7.13 6.82 2d9yA20 TRP 100 HH2 -0.21 0.02 -0.27 -0.04 7.19 6.69 2d9yA20 ILE 101 H -0.30 0.60 0.05 -0.55 8.25 8.04 2d9yA20 ILE 101 HA -0.14 -0.04 0.17 -0.75 4.18 3.42 2d9yA20 ILE 101 HB -0.06 0.11 0.05 -0.04 1.89 1.96 2d9yA20 ILE 101 HG12 -0.03 -0.08 -0.16 -0.04 1.49 1.17 2d9yA20 ILE 101 HG13 -0.32 0.21 -0.04 -0.04 1.21 1.02 2d9yA20 ILE 101 HG23 0.00 0.02 -0.10 -0.04 0.93 0.82 2d9yA20 ILE 101 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.77 2d9yA20 GLN 102 H -0.08 0.26 -1.01 -0.55 8.47 7.09 2d9yA20 GLN 102 HA -0.04 0.09 0.72 -0.75 4.36 4.38 2d9yA20 GLN 102 HB2 -0.08 0.11 0.09 -0.04 2.15 2.23 2d9yA20 GLN 102 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 2d9yA20 GLN 102 HG2 -0.03 -0.04 -0.12 -0.04 2.40 2.17 2d9yA20 GLN 102 HG3 -0.05 0.22 -0.08 -0.04 2.39 2.44 2d9yA20 GLN 102 HE21 -0.03 -0.03 -0.12 -0.04 6.97 6.75 2d9yA20 GLN 102 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 2d9yA20 ALA 103 H -0.13 0.52 0.23 -0.55 8.40 8.47 2d9yA20 ALA 103 HA -0.12 0.04 0.44 -0.75 4.34 3.95 2d9yA20 ALA 103 HB3 -0.30 0.05 0.13 -0.04 1.41 1.24 2d9yA20 MET 104 H 0.01 0.37 0.04 -0.55 8.47 8.34 2d9yA20 MET 104 HA 0.01 0.14 0.41 -0.75 4.52 4.33 2d9yA20 MET 104 HB2 0.05 0.01 -0.08 -0.04 2.15 2.09 2d9yA20 MET 104 HB3 0.28 -0.08 -0.04 -0.04 2.03 2.16 2d9yA20 MET 104 HG2 0.04 0.14 -0.31 -0.04 2.63 2.45 2d9yA20 MET 104 HG3 0.08 0.01 -0.38 -0.04 2.56 2.23 2d9yA20 MET 104 HE3 -0.10 0.00 -0.20 -0.04 2.10 1.77 2d9yA20 GLY 105 H -0.01 0.19 -0.62 -0.55 8.43 7.45 2d9yA20 GLY 105 HA2 0.03 -0.05 0.41 -0.51 4.01 3.90 2d9yA20 GLY 105 HA3 0.00 0.38 0.38 -0.51 4.01 4.26 2d9yA20 GLU 106 H -0.02 0.68 -0.08 -0.55 8.60 8.63 2d9yA20 GLU 106 HA -0.01 -0.05 0.41 -0.75 4.29 3.89 2d9yA20 GLU 106 HB2 -0.02 -0.10 0.08 -0.04 2.09 2.01 2d9yA20 GLU 106 HB3 -0.03 0.16 0.21 -0.04 1.99 2.29 2d9yA20 GLU 106 HG2 -0.04 0.28 0.18 -0.04 2.34 2.72 2d9yA20 GLU 106 HG3 -0.03 0.01 -0.28 -0.04 2.34 2.00 2d9yA20 ALA 107 H -0.02 0.28 -0.29 -0.55 8.40 7.82 2d9yA20 ALA 107 HA -0.02 -0.02 0.45 -0.75 4.34 4.00 2d9yA20 ALA 107 HB3 -0.04 0.03 0.20 -0.04 1.41 1.56 2d9yA20 ALA 108 H -0.00 0.27 -0.40 -0.55 8.40 7.72 2d9yA20 ALA 108 HA 0.01 0.11 0.76 -0.75 4.34 4.46 2d9yA20 ALA 108 HB3 0.06 -0.00 0.13 -0.04 1.41 1.55 2d9yA20 ARG 109 H 0.01 0.42 0.07 -0.55 8.46 8.40 2d9yA20 ARG 109 HA 0.01 -0.03 0.59 -0.75 4.34 4.15 2d9yA20 ARG 109 HB2 0.01 -0.10 0.14 -0.04 1.90 1.91 2d9yA20 ARG 109 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 2d9yA20 ARG 109 HG2 -0.00 0.26 0.14 -0.04 1.67 2.03 2d9yA20 ARG 109 HG3 0.00 -0.04 -0.37 -0.04 1.67 1.23 2d9yA20 ARG 109 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2d9yA20 ARG 109 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2d9yA20 VAL 110 H 0.01 0.09 0.22 -0.55 8.24 8.01 2d9yA20 VAL 110 HA 0.00 0.25 0.95 -0.75 4.13 4.58 2d9yA20 VAL 110 HB 0.01 -0.07 0.06 -0.04 2.12 2.07 2d9yA20 VAL 110 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.84 2d9yA20 VAL 110 HG23 0.01 0.04 -0.10 -0.04 0.95 0.85 2d9yA20 GLN 111 H -0.00 0.22 0.17 -0.55 8.47 8.32 2d9yA20 GLN 111 HA 0.00 0.17 0.99 -0.75 4.36 4.76 2d9yA20 GLN 111 HB2 -0.00 0.01 -0.00 -0.04 2.15 2.11 2d9yA20 GLN 111 HB3 -0.00 0.05 -0.06 -0.04 2.02 1.97 2d9yA20 GLN 111 HG2 -0.00 0.06 0.06 -0.04 2.40 2.47 2d9yA20 GLN 111 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 2d9yA20 GLN 111 HE21 -0.00 -0.00 -0.18 -0.04 6.97 6.75 2d9yA20 GLN 111 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.56 2d9yA20 SER 112 H 0.00 0.23 0.19 -0.55 8.46 8.33 2d9yA20 SER 112 HA 0.00 0.19 0.91 -0.75 4.49 4.84 2d9yA20 SER 112 HB2 0.00 0.05 -0.13 -0.04 3.95 3.82 2d9yA20 SER 112 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 2d9yA20 GLY 113 H 0.00 0.17 0.02 -0.55 8.43 8.07 2d9yA20 GLY 113 HA2 0.00 0.16 0.68 -0.51 4.01 4.33 2d9yA20 GLY 113 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 2d9yA20 PRO 114 HA 0.00 0.11 0.46 -0.51 4.44 4.51 2d9yA20 PRO 114 HB2 0.00 0.06 0.06 -0.04 2.28 2.36 2d9yA20 PRO 114 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2d9yA20 PRO 114 HG2 0.00 0.06 -0.02 -0.04 2.03 2.02 2d9yA20 PRO 114 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 2d9yA20 PRO 114 HD2 0.00 0.18 0.01 -0.04 3.68 3.83 2d9yA20 PRO 114 HD3 0.00 0.06 -0.02 -0.04 3.65 3.66 2d9yA20 SER 115 H 0.00 0.03 -0.64 -0.55 8.46 7.31 2d9yA20 SER 115 HA 0.00 0.21 0.67 -0.75 4.49 4.62 2d9yA20 SER 115 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2d9yA20 SER 115 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2d9yA20 SER 116 H 0.00 0.21 -0.63 -0.55 8.46 7.49 2d9yA20 SER 116 HA -0.00 0.01 0.44 -0.75 4.49 4.19 2d9yA20 SER 116 HB2 -0.00 -0.05 0.01 -0.04 3.95 3.87 2d9yA20 SER 116 HB3 -0.00 0.13 0.09 -0.04 3.93 4.11 2d9yA20 GLY 117 H -0.00 0.13 0.10 -0.55 8.43 8.11 2d9yA20 GLY 117 HA2 -0.00 0.25 0.68 -0.51 4.01 4.43 2d9yA20 GLY 117 HA3 -0.00 0.04 0.18 -0.51 4.01 3.72