============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 17 1.000 -10.569 2.675 4.819 -99.200 -91.000 PHE 22 1.000 -9.419 3.203 10.458 -99.200 -91.000 PHE 29 1.000 1.266 -1.564 4.716 -99.200 -91.000 PHE 32 1.000 -5.785 4.737 1.651 -99.200 -91.000 TYR 33 0.840 -5.115 0.349 -6.379 -99.200 -91.000 TRP 36 1.040 -5.428 8.458 -11.483 -99.200 -91.000 TRP6 36 1.020 -4.149 9.675 -9.917 -99.200 -91.000 HIS 39 0.900 7.023 6.990 -9.214 -99.200 -91.000 TRP 47 1.040 -0.879 -3.826 -1.373 -99.200 -91.000 TRP6 47 1.020 0.257 -3.092 0.560 -99.200 -91.000 TYR 54 0.840 3.159 -10.837 6.326 -99.200 -91.000 HIS 57 0.900 0.578 -12.912 10.445 -99.200 -91.000 HIS 78 0.900 -4.383 15.232 0.959 -99.200 -91.000 PHE 80 1.000 -3.193 8.953 -4.563 -99.200 -91.000 PHE 85 1.000 0.514 -1.659 11.245 -99.200 -91.000 PHE 86 1.000 -5.716 1.793 7.944 -99.200 -91.000 TYR 97 0.840 6.265 0.796 4.732 -99.200 -91.000 PHE 106 1.000 5.650 -2.731 1.339 -99.200 -91.000 PHE 109 1.000 5.367 -0.173 9.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5cA17 GLY 1 HA2 -0.00 0.03 0.18 -0.51 4.01 3.71 1x5cA17 GLY 1 HA3 -0.00 -0.06 0.14 -0.51 4.01 3.57 1x5cA17 SER 2 H -0.00 0.18 0.09 -0.55 8.46 8.18 1x5cA17 SER 2 HA -0.00 -0.03 0.30 -0.75 4.49 4.01 1x5cA17 SER 2 HB2 -0.00 -0.01 -0.14 -0.04 3.95 3.75 1x5cA17 SER 2 HB3 -0.00 0.13 0.14 -0.04 3.93 4.16 1x5cA17 SER 3 H -0.00 -0.10 -0.21 -0.55 8.46 7.60 1x5cA17 SER 3 HA -0.00 0.26 0.87 -0.75 4.49 4.87 1x5cA17 SER 3 HB2 -0.00 0.01 -0.12 -0.04 3.95 3.81 1x5cA17 SER 3 HB3 -0.00 0.12 -0.13 -0.04 3.93 3.88 1x5cA17 GLY 4 H -0.00 -0.07 0.06 -0.55 8.43 7.87 1x5cA17 GLY 4 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.85 1x5cA17 GLY 4 HA3 -0.00 0.11 0.46 -0.51 4.01 4.07 1x5cA17 SER 5 H -0.00 -0.01 0.06 -0.55 8.46 7.95 1x5cA17 SER 5 HA -0.00 0.16 0.46 -0.75 4.49 4.36 1x5cA17 SER 5 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 1x5cA17 SER 5 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.88 1x5cA17 SER 6 H -0.00 0.21 0.10 -0.55 8.46 8.22 1x5cA17 SER 6 HA -0.01 0.07 0.59 -0.75 4.49 4.39 1x5cA17 SER 6 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 1x5cA17 SER 6 HB3 -0.01 0.13 -0.27 -0.04 3.93 3.75 1x5cA17 GLY 7 H -0.02 0.12 -0.03 -0.55 8.43 7.96 1x5cA17 GLY 7 HA2 -0.02 0.01 0.34 -0.51 4.01 3.84 1x5cA17 GLY 7 HA3 -0.01 0.19 0.69 -0.51 4.01 4.37 1x5cA17 PRO 8 HA -0.04 0.09 0.37 -0.51 4.44 4.35 1x5cA17 PRO 8 HB2 -0.08 0.02 -0.01 -0.04 2.28 2.17 1x5cA17 PRO 8 HB3 -0.05 0.01 0.12 -0.04 2.02 2.07 1x5cA17 PRO 8 HG2 -0.05 -0.05 0.17 -0.04 2.03 2.06 1x5cA17 PRO 8 HG3 -0.04 0.06 0.12 -0.04 2.03 2.13 1x5cA17 PRO 8 HD2 -0.03 0.15 0.20 -0.04 3.68 3.97 1x5cA17 PRO 8 HD3 -0.03 0.09 0.16 -0.04 3.65 3.84 1x5cA17 VAL 9 H -0.06 0.12 -0.02 -0.55 8.24 7.74 1x5cA17 VAL 9 HA -0.13 0.29 0.86 -0.75 4.13 4.40 1x5cA17 VAL 9 HB -0.34 -0.02 -0.07 -0.04 2.12 1.65 1x5cA17 VAL 9 HG13 -0.06 -0.03 -0.03 -0.04 0.97 0.82 1x5cA17 VAL 9 HG23 -0.06 0.03 -0.28 -0.04 0.95 0.59 1x5cA17 LYS 10 H -0.06 0.57 0.20 -0.55 8.42 8.58 1x5cA17 LYS 10 HA -0.01 0.07 0.44 -0.75 4.32 4.07 1x5cA17 LYS 10 HB2 -0.02 0.20 0.12 -0.04 1.87 2.13 1x5cA17 LYS 10 HB3 -0.01 -0.12 -0.05 -0.04 1.79 1.57 1x5cA17 LYS 10 HG2 0.01 -0.12 0.03 -0.04 1.46 1.33 1x5cA17 LYS 10 HG3 -0.00 0.07 -0.03 -0.04 1.46 1.46 1x5cA17 LYS 10 HD2 -0.00 0.09 -0.12 -0.04 1.69 1.62 1x5cA17 LYS 10 HD3 0.01 -0.09 -0.20 -0.04 1.68 1.35 1x5cA17 LYS 10 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.82 1x5cA17 LYS 10 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1x5cA17 VAL 11 H 0.01 0.18 0.12 -0.55 8.24 8.01 1x5cA17 VAL 11 HA 0.05 0.23 1.04 -0.75 4.13 4.69 1x5cA17 VAL 11 HB 0.03 -0.03 0.20 -0.04 2.12 2.28 1x5cA17 VAL 11 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 1x5cA17 VAL 11 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1x5cA17 LEU 12 H 0.03 0.47 0.17 -0.55 8.37 8.49 1x5cA17 LEU 12 HA 0.07 0.09 0.51 -0.75 4.35 4.26 1x5cA17 LEU 12 HB2 0.09 -0.03 -0.15 -0.04 1.64 1.51 1x5cA17 LEU 12 HB3 0.27 -0.06 -0.02 -0.04 1.64 1.79 1x5cA17 LEU 12 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 1x5cA17 LEU 12 HD13 0.09 0.00 -0.20 -0.04 0.93 0.79 1x5cA17 LEU 12 HD23 0.03 0.03 -0.12 -0.04 0.89 0.78 1x5cA17 VAL 13 H 0.12 0.15 0.11 -0.55 8.24 8.07 1x5cA17 VAL 13 HA 0.03 0.25 0.91 -0.75 4.13 4.58 1x5cA17 VAL 13 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 1x5cA17 VAL 13 HG13 0.03 0.09 -0.12 -0.04 0.97 0.92 1x5cA17 VAL 13 HG23 0.06 0.02 0.05 -0.04 0.95 1.04 1x5cA17 GLY 14 H 0.03 0.28 0.13 -0.55 8.43 8.33 1x5cA17 GLY 14 HA2 0.09 0.07 0.32 -0.51 4.01 3.98 1x5cA17 GLY 14 HA3 0.04 0.10 0.35 -0.51 4.01 3.99 1x5cA17 LYS 15 H 0.08 -0.10 -0.78 -0.55 8.42 7.07 1x5cA17 LYS 15 HA 0.06 0.23 0.76 -0.75 4.32 4.62 1x5cA17 LYS 15 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 1x5cA17 LYS 15 HB3 0.05 -0.04 0.04 -0.04 1.79 1.80 1x5cA17 LYS 15 HG2 0.04 0.03 -0.12 -0.04 1.46 1.36 1x5cA17 LYS 15 HG3 0.04 0.03 0.05 -0.04 1.46 1.53 1x5cA17 LYS 15 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1x5cA17 LYS 15 HD3 0.03 0.03 -0.02 -0.04 1.68 1.67 1x5cA17 LYS 15 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1x5cA17 LYS 15 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.93 1x5cA17 ASN 16 H 0.09 0.04 -0.01 -0.55 8.53 8.10 1x5cA17 ASN 16 HA 0.07 0.25 0.85 -0.75 4.76 5.18 1x5cA17 ASN 16 HB2 0.04 0.05 0.14 -0.04 2.88 3.07 1x5cA17 ASN 16 HB3 0.04 0.06 -0.06 -0.04 2.79 2.79 1x5cA17 ASN 16 HD21 0.05 -0.04 -0.03 -0.04 7.03 6.96 1x5cA17 ASN 16 HD22 0.05 0.06 -0.04 -0.04 7.74 7.78 1x5cA17 PHE 17 H 0.24 0.24 -0.14 -0.55 8.34 8.12 1x5cA17 PHE 17 HA 0.05 -0.05 0.40 -0.75 4.62 4.26 1x5cA17 PHE 17 HB2 0.07 0.02 -0.19 -0.04 3.15 3.00 1x5cA17 PHE 17 HB3 0.10 -0.03 0.04 -0.04 3.06 3.12 1x5cA17 PHE 17 HD2 0.11 -0.05 -0.13 -0.04 7.28 7.16 1x5cA17 PHE 17 HE2 0.25 0.00 -0.19 -0.04 7.38 7.41 1x5cA17 PHE 17 HZ 0.31 0.09 -0.21 -0.04 7.32 7.46 1x5cA17 GLU 18 H 0.17 0.15 -0.12 -0.55 8.60 8.26 1x5cA17 GLU 18 HA -0.32 0.02 0.31 -0.75 4.29 3.54 1x5cA17 GLU 18 HB2 0.06 0.02 -0.03 -0.04 2.09 2.10 1x5cA17 GLU 18 HB3 0.05 0.10 0.00 -0.04 1.99 2.11 1x5cA17 GLU 18 HG2 0.36 0.03 -0.02 -0.04 2.34 2.67 1x5cA17 GLU 18 HG3 0.41 -0.07 0.02 -0.04 2.34 2.65 1x5cA17 ASP 19 H 0.01 -0.09 -0.68 -0.55 8.40 7.10 1x5cA17 ASP 19 HA 0.00 0.07 0.31 -0.75 4.63 4.26 1x5cA17 ASP 19 HB2 0.03 0.02 0.10 -0.04 2.71 2.81 1x5cA17 ASP 19 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 1x5cA17 VAL 20 H -0.04 0.32 -0.27 -0.55 8.24 7.70 1x5cA17 VAL 20 HA -0.01 0.19 0.68 -0.75 4.13 4.23 1x5cA17 VAL 20 HB -0.00 -0.11 0.10 -0.04 2.12 2.07 1x5cA17 VAL 20 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.67 1x5cA17 VAL 20 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78 1x5cA17 ALA 21 H -0.15 0.38 0.14 -0.55 8.40 8.22 1x5cA17 ALA 21 HA -0.05 -0.01 0.25 -0.75 4.34 3.77 1x5cA17 ALA 21 HB3 -0.47 -0.03 -0.07 -0.04 1.41 0.81 1x5cA17 PHE 22 H -0.22 0.08 -0.24 -0.55 8.34 7.41 1x5cA17 PHE 22 HA -0.12 0.11 0.63 -0.75 4.62 4.49 1x5cA17 PHE 22 HB2 -0.24 0.07 0.22 -0.04 3.15 3.16 1x5cA17 PHE 22 HB3 -0.15 -0.06 0.06 -0.04 3.06 2.87 1x5cA17 PHE 22 HD2 -0.33 -0.03 -0.02 -0.04 7.28 6.86 1x5cA17 PHE 22 HE2 -0.19 0.05 -0.35 -0.04 7.38 6.85 1x5cA17 PHE 22 HZ -0.32 0.12 -0.15 -0.04 7.32 6.94 1x5cA17 ASP 23 H 0.04 0.37 0.17 -0.55 8.40 8.44 1x5cA17 ASP 23 HA 0.03 0.08 0.92 -0.75 4.63 4.91 1x5cA17 ASP 23 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 1x5cA17 ASP 23 HB3 0.02 -0.01 -0.07 -0.04 2.70 2.59 1x5cA17 GLU 24 H 0.02 0.12 0.08 -0.55 8.60 8.28 1x5cA17 GLU 24 HA 0.03 0.04 0.33 -0.75 4.29 3.94 1x5cA17 GLU 24 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.02 1x5cA17 GLU 24 HB3 0.01 0.02 0.06 -0.04 1.99 2.05 1x5cA17 GLU 24 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1x5cA17 GLU 24 HG3 0.02 0.09 -0.27 -0.04 2.34 2.14 1x5cA17 LYS 25 H 0.03 0.13 0.08 -0.55 8.42 8.11 1x5cA17 LYS 25 HA 0.03 -0.01 0.35 -0.75 4.32 3.94 1x5cA17 LYS 25 HB2 0.02 0.16 -0.33 -0.04 1.87 1.68 1x5cA17 LYS 25 HB3 0.03 0.01 0.24 -0.04 1.79 2.03 1x5cA17 LYS 25 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.40 1x5cA17 LYS 25 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.40 1x5cA17 LYS 25 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 1x5cA17 LYS 25 HD3 0.03 0.01 0.08 -0.04 1.68 1.76 1x5cA17 LYS 25 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1x5cA17 LYS 25 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1x5cA17 LYS 26 H 0.03 0.15 -0.32 -0.55 8.42 7.73 1x5cA17 LYS 26 HA 0.04 0.01 0.70 -0.75 4.32 4.32 1x5cA17 LYS 26 HB2 0.03 0.08 -0.18 -0.04 1.87 1.76 1x5cA17 LYS 26 HB3 0.02 0.03 -0.24 -0.04 1.79 1.55 1x5cA17 LYS 26 HG2 0.01 -0.03 -0.19 -0.04 1.46 1.21 1x5cA17 LYS 26 HG3 0.00 0.00 -0.56 -0.04 1.46 0.86 1x5cA17 LYS 26 HD2 0.03 -0.09 -0.40 -0.04 1.69 1.20 1x5cA17 LYS 26 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.58 1x5cA17 LYS 26 HE2 0.03 -0.07 -0.11 -0.04 2.99 2.80 1x5cA17 LYS 26 HE3 0.04 -0.01 -0.18 -0.04 2.99 2.80 1x5cA17 ASN 27 H 0.04 0.33 0.20 -0.55 8.53 8.56 1x5cA17 ASN 27 HA -0.15 0.33 0.82 -0.75 4.76 5.00 1x5cA17 ASN 27 HB2 0.12 -0.07 0.05 -0.04 2.88 2.94 1x5cA17 ASN 27 HB3 0.18 -0.04 -0.06 -0.04 2.79 2.82 1x5cA17 ASN 27 HD21 0.10 -0.04 -0.09 -0.04 7.03 6.96 1x5cA17 ASN 27 HD22 0.10 0.00 -0.06 -0.04 7.74 7.74 1x5cA17 VAL 28 H -0.16 0.57 0.33 -0.55 8.24 8.43 1x5cA17 VAL 28 HA -0.06 0.21 1.00 -0.75 4.13 4.53 1x5cA17 VAL 28 HB -0.04 0.16 0.30 -0.04 2.12 2.49 1x5cA17 VAL 28 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.69 1x5cA17 VAL 28 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 1x5cA17 PHE 29 H 0.03 0.43 0.15 -0.55 8.34 8.40 1x5cA17 PHE 29 HA -0.20 0.08 1.01 -0.75 4.62 4.76 1x5cA17 PHE 29 HB2 0.14 -0.01 -0.04 -0.04 3.15 3.19 1x5cA17 PHE 29 HB3 -0.10 -0.05 0.15 -0.04 3.06 3.02 1x5cA17 PHE 29 HD2 -0.09 0.12 -0.08 -0.04 7.28 7.19 1x5cA17 PHE 29 HE2 -0.28 -0.13 -0.18 -0.04 7.38 6.74 1x5cA17 PHE 29 HZ -0.59 -0.08 -0.12 -0.04 7.32 6.49 1x5cA17 VAL 30 H -0.41 0.37 0.28 -0.55 8.24 7.93 1x5cA17 VAL 30 HA -0.17 0.31 0.64 -0.75 4.13 4.16 1x5cA17 VAL 30 HB -0.62 0.01 0.02 -0.04 2.12 1.49 1x5cA17 VAL 30 HG13 -0.56 -0.04 -0.16 -0.04 0.97 0.17 1x5cA17 VAL 30 HG23 -0.59 0.03 -0.09 -0.04 0.95 0.26 1x5cA17 GLU 31 H -0.45 0.11 0.21 -0.55 8.60 7.92 1x5cA17 GLU 31 HA -0.75 0.14 0.96 -0.75 4.29 3.88 1x5cA17 GLU 31 HB2 -3.23 0.07 -0.07 -0.04 2.09 -1.18 1x5cA17 GLU 31 HB3 -1.54 0.03 0.17 -0.04 1.99 0.61 1x5cA17 GLU 31 HG2 -0.72 -0.09 -0.32 -0.04 2.34 1.16 1x5cA17 GLU 31 HG3 -1.11 0.01 -0.18 -0.04 2.34 1.02 1x5cA17 PHE 32 H -0.16 0.62 0.29 -0.55 8.34 8.53 1x5cA17 PHE 32 HA -0.27 0.27 0.84 -0.75 4.62 4.71 1x5cA17 PHE 32 HB2 -0.03 0.03 0.30 -0.04 3.15 3.40 1x5cA17 PHE 32 HB3 0.02 -0.04 0.12 -0.04 3.06 3.12 1x5cA17 PHE 32 HD2 -0.12 0.02 -0.11 -0.04 7.28 7.02 1x5cA17 PHE 32 HE2 -0.14 0.02 -0.17 -0.04 7.38 7.05 1x5cA17 PHE 32 HZ -0.01 0.02 -0.17 -0.04 7.32 7.12 1x5cA17 TYR 33 H -0.50 0.49 0.46 -0.55 8.29 8.19 1x5cA17 TYR 33 HA -0.21 0.09 0.93 -0.75 4.56 4.62 1x5cA17 TYR 33 HB2 -0.26 -0.05 0.08 -0.04 3.06 2.79 1x5cA17 TYR 33 HB3 -0.33 0.06 -0.06 -0.04 2.98 2.62 1x5cA17 TYR 33 HD2 -0.31 0.04 -0.27 -0.04 7.15 6.57 1x5cA17 TYR 33 HE2 -0.14 0.01 -0.19 -0.04 6.85 6.48 1x5cA17 ALA 34 H -0.23 0.19 0.19 -0.55 8.40 8.00 1x5cA17 ALA 34 HA -0.86 0.21 0.99 -0.75 4.34 3.92 1x5cA17 ALA 34 HB3 -1.87 -0.01 0.02 -0.04 1.41 -0.50 1x5cA17 PRO 35 HA -0.09 0.13 0.39 -0.51 4.44 4.37 1x5cA17 PRO 35 HB2 0.04 0.09 0.05 -0.04 2.28 2.41 1x5cA17 PRO 35 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1x5cA17 PRO 35 HG2 0.07 0.08 -0.02 -0.04 2.03 2.12 1x5cA17 PRO 35 HG3 -0.02 0.08 0.02 -0.04 2.03 2.06 1x5cA17 PRO 35 HD2 -0.92 0.10 0.23 -0.04 3.68 3.04 1x5cA17 PRO 35 HD3 -0.35 0.12 0.16 -0.04 3.65 3.54 1x5cA17 TRP 36 H -1.05 -0.12 -0.60 -0.55 7.97 5.65 1x5cA17 TRP 36 HA -0.01 0.27 0.83 -0.75 4.62 4.96 1x5cA17 TRP 36 HB2 -0.01 0.01 0.03 -0.04 3.23 3.22 1x5cA17 TRP 36 HB3 -0.01 0.08 -0.03 -0.04 3.23 3.22 1x5cA17 TRP 36 HD1 -0.04 0.05 -0.12 -0.04 7.22 7.07 1x5cA17 TRP 36 HE1 -0.09 0.05 -0.01 -0.04 10.20 10.11 1x5cA17 TRP 36 HE3 0.02 -0.01 -0.35 -0.04 7.59 7.21 1x5cA17 TRP 36 HZ2 -0.13 0.06 -0.05 -0.04 7.44 7.27 1x5cA17 TRP 36 HZ3 0.15 0.01 -0.08 -0.04 7.13 7.17 1x5cA17 TRP 36 HH2 0.27 0.08 -0.11 -0.04 7.19 7.39 1x5cA17 CYS 37 H -0.47 0.04 -0.20 -0.55 8.50 7.31 1x5cA17 CYS 37 HA 0.18 0.13 0.63 -0.75 4.58 4.77 1x5cA17 CYS 37 HB2 -0.31 0.07 0.03 -0.04 2.97 2.72 1x5cA17 CYS 37 HB3 -0.30 -0.01 0.21 -0.04 2.97 2.83 1x5cA17 GLY 38 H 0.09 0.24 0.21 -0.55 8.43 8.42 1x5cA17 GLY 38 HA2 -0.02 0.14 0.40 -0.51 4.01 4.02 1x5cA17 GLY 38 HA3 -0.06 0.10 0.37 -0.51 4.01 3.91 1x5cA17 HIS 39 H -0.08 0.17 0.06 -0.55 8.41 8.00 1x5cA17 HIS 39 HA 0.02 0.08 0.34 -0.75 4.63 4.32 1x5cA17 HIS 39 HB2 0.03 0.01 0.08 -0.04 3.26 3.35 1x5cA17 HIS 39 HB3 0.02 0.07 0.09 -0.04 3.20 3.33 1x5cA17 HIS 39 HD2 0.07 -0.01 0.11 -0.04 6.97 7.09 1x5cA17 HIS 39 HE1 0.03 0.03 0.04 -0.04 7.75 7.80 1x5cA17 CYS 40 H 0.05 0.03 -0.93 -0.55 8.50 7.11 1x5cA17 CYS 40 HA -0.02 0.04 0.46 -0.75 4.58 4.30 1x5cA17 CYS 40 HB2 -0.08 0.34 0.15 -0.04 2.97 3.34 1x5cA17 CYS 40 HB3 -0.11 0.02 0.01 -0.04 2.97 2.86 1x5cA17 LYS 41 H -0.04 0.53 0.09 -0.55 8.42 8.43 1x5cA17 LYS 41 HA -0.08 -0.01 0.37 -0.75 4.32 3.85 1x5cA17 LYS 41 HB2 -0.04 0.20 0.19 -0.04 1.87 2.18 1x5cA17 LYS 41 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.69 1x5cA17 LYS 41 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 1x5cA17 LYS 41 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.39 1x5cA17 LYS 41 HD2 -0.04 0.25 0.22 -0.04 1.69 2.08 1x5cA17 LYS 41 HD3 -0.02 -0.09 -0.01 -0.04 1.68 1.52 1x5cA17 LYS 41 HE2 0.01 -0.08 -0.50 -0.04 2.99 2.38 1x5cA17 LYS 41 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1x5cA17 GLN 42 H -0.01 0.28 -0.65 -0.55 8.47 7.54 1x5cA17 GLN 42 HA 0.00 0.08 0.57 -0.75 4.36 4.25 1x5cA17 GLN 42 HB2 0.04 0.22 0.12 -0.04 2.15 2.50 1x5cA17 GLN 42 HB3 0.03 -0.05 0.07 -0.04 2.02 2.04 1x5cA17 GLN 42 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 1x5cA17 GLN 42 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 1x5cA17 GLN 42 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1x5cA17 GLN 42 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 1x5cA17 LEU 43 H -0.00 0.41 -0.01 -0.55 8.37 8.22 1x5cA17 LEU 43 HA 0.08 0.01 0.54 -0.75 4.35 4.23 1x5cA17 LEU 43 HB2 -0.01 0.05 0.16 -0.04 1.64 1.81 1x5cA17 LEU 43 HB3 -0.10 0.01 0.04 -0.04 1.64 1.56 1x5cA17 LEU 43 HG -0.02 -0.07 -0.07 -0.04 1.64 1.44 1x5cA17 LEU 43 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.03 1x5cA17 LEU 43 HD23 -0.28 -0.01 -0.11 -0.04 0.89 0.45 1x5cA17 ALA 44 H -0.06 0.51 -0.19 -0.55 8.40 8.12 1x5cA17 ALA 44 HA -0.11 -0.02 0.28 -0.75 4.34 3.73 1x5cA17 ALA 44 HB3 -0.11 0.04 0.05 -0.04 1.41 1.34 1x5cA17 PRO 45 HA 0.01 0.08 0.45 -0.51 4.44 4.47 1x5cA17 PRO 45 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 1x5cA17 PRO 45 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1x5cA17 PRO 45 HG2 0.03 0.11 0.15 -0.04 2.03 2.29 1x5cA17 PRO 45 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1x5cA17 PRO 45 HD2 0.00 0.01 -0.82 -0.04 3.68 2.83 1x5cA17 PRO 45 HD3 -0.02 0.21 0.08 -0.04 3.65 3.87 1x5cA17 ILE 46 H 0.08 0.41 -0.04 -0.55 8.25 8.14 1x5cA17 ILE 46 HA 0.11 -0.02 0.40 -0.75 4.18 3.91 1x5cA17 ILE 46 HB 0.21 0.11 0.11 -0.04 1.89 2.28 1x5cA17 ILE 46 HG12 0.09 -0.13 0.11 -0.04 1.49 1.51 1x5cA17 ILE 46 HG13 0.08 0.03 0.18 -0.04 1.21 1.46 1x5cA17 ILE 46 HG23 0.30 -0.03 -0.01 -0.04 0.93 1.16 1x5cA17 ILE 46 HD13 0.08 0.01 0.02 -0.04 0.88 0.95 1x5cA17 TRP 47 H 0.21 0.67 -0.54 -0.55 7.97 7.75 1x5cA17 TRP 47 HA -0.17 0.05 0.61 -0.75 4.62 4.36 1x5cA17 TRP 47 HB2 -0.18 0.01 -0.06 -0.04 3.23 2.97 1x5cA17 TRP 47 HB3 -0.17 0.11 -0.04 -0.04 3.23 3.10 1x5cA17 TRP 47 HD1 -0.18 0.01 -0.17 -0.04 7.22 6.83 1x5cA17 TRP 47 HE1 -0.28 0.06 -0.42 -0.04 10.20 9.53 1x5cA17 TRP 47 HE3 -0.73 -0.02 -0.13 -0.04 7.59 6.66 1x5cA17 TRP 47 HZ2 -0.76 0.40 -0.08 -0.04 7.44 6.96 1x5cA17 TRP 47 HZ3 -1.89 -0.07 -0.12 -0.04 7.13 5.02 1x5cA17 TRP 47 HH2 -3.64 0.00 -0.21 -0.04 7.19 3.30 1x5cA17 ASP 48 H 0.07 0.39 -0.07 -0.55 8.40 8.24 1x5cA17 ASP 48 HA -0.11 0.05 0.56 -0.75 4.63 4.38 1x5cA17 ASP 48 HB2 -0.00 0.13 0.27 -0.04 2.71 3.06 1x5cA17 ASP 48 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.64 1x5cA17 LYS 49 H -0.01 0.42 -0.24 -0.55 8.42 8.03 1x5cA17 LYS 49 HA -0.03 0.14 0.63 -0.75 4.32 4.31 1x5cA17 LYS 49 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 1x5cA17 LYS 49 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.71 1x5cA17 LYS 49 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1x5cA17 LYS 49 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.36 1x5cA17 LYS 49 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1x5cA17 LYS 49 HD3 0.03 -0.00 -0.24 -0.04 1.68 1.42 1x5cA17 LYS 49 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 1x5cA17 LYS 49 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1x5cA17 LEU 50 H -0.10 0.19 -0.34 -0.55 8.37 7.58 1x5cA17 LEU 50 HA 0.04 0.12 0.62 -0.75 4.35 4.37 1x5cA17 LEU 50 HB2 0.10 -0.03 0.12 -0.04 1.64 1.79 1x5cA17 LEU 50 HB3 -0.25 0.14 0.17 -0.04 1.64 1.67 1x5cA17 LEU 50 HG -0.37 0.04 -0.47 -0.04 1.64 0.80 1x5cA17 LEU 50 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 1x5cA17 LEU 50 HD23 -0.67 -0.00 -0.06 -0.04 0.89 0.12 1x5cA17 GLY 51 H -0.33 0.32 -0.24 -0.55 8.43 7.63 1x5cA17 GLY 51 HA2 -0.28 0.02 0.32 -0.51 4.01 3.56 1x5cA17 GLY 51 HA3 -0.30 0.07 0.04 -0.51 4.01 3.31 1x5cA17 GLU 52 H -0.09 0.15 -0.55 -0.55 8.60 7.56 1x5cA17 GLU 52 HA -0.05 0.16 0.53 -0.75 4.29 4.18 1x5cA17 GLU 52 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.08 1x5cA17 GLU 52 HB3 -0.05 0.06 0.11 -0.04 1.99 2.07 1x5cA17 GLU 52 HG2 -0.04 0.20 -0.05 -0.04 2.34 2.41 1x5cA17 GLU 52 HG3 -0.04 -0.02 -0.32 -0.04 2.34 1.92 1x5cA17 THR 53 H -0.03 0.18 -0.54 -0.55 8.28 7.35 1x5cA17 THR 53 HA -0.14 0.06 0.48 -0.75 4.39 4.04 1x5cA17 THR 53 HB 0.03 0.17 0.13 -0.04 4.32 4.61 1x5cA17 THR 53 HG23 -0.56 -0.03 -0.00 -0.04 1.22 0.59 1x5cA17 TYR 54 H 0.10 0.32 -0.36 -0.55 8.29 7.81 1x5cA17 TYR 54 HA 0.12 0.13 0.88 -0.75 4.56 4.94 1x5cA17 TYR 54 HB2 -0.10 -0.01 0.04 -0.04 3.06 2.95 1x5cA17 TYR 54 HB3 -0.12 0.07 0.15 -0.04 2.98 3.05 1x5cA17 TYR 54 HD2 -0.37 0.15 0.01 -0.04 7.15 6.89 1x5cA17 TYR 54 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1x5cA17 LYS 55 H 0.01 0.19 -0.30 -0.55 8.42 7.77 1x5cA17 LYS 55 HA 0.01 0.10 0.67 -0.75 4.32 4.35 1x5cA17 LYS 55 HB2 -0.02 0.06 0.17 -0.04 1.87 2.04 1x5cA17 LYS 55 HB3 -0.03 0.10 0.35 -0.04 1.79 2.17 1x5cA17 LYS 55 HG2 -0.01 -0.15 0.04 -0.04 1.46 1.30 1x5cA17 LYS 55 HG3 -0.01 -0.05 -0.19 -0.04 1.46 1.17 1x5cA17 LYS 55 HD2 -0.03 0.11 0.22 -0.04 1.69 1.95 1x5cA17 LYS 55 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.56 1x5cA17 LYS 55 HE2 -0.03 0.31 0.01 -0.04 2.99 3.24 1x5cA17 LYS 55 HE3 -0.03 -0.16 -0.09 -0.04 2.99 2.67 1x5cA17 ASP 56 H 0.03 0.07 -0.15 -0.55 8.40 7.79 1x5cA17 ASP 56 HA 0.02 0.25 0.85 -0.75 4.63 5.00 1x5cA17 ASP 56 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.82 1x5cA17 ASP 56 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 1x5cA17 HIS 57 H 0.16 0.18 -0.55 -0.55 8.41 7.66 1x5cA17 HIS 57 HA 0.03 0.02 0.38 -0.75 4.63 4.31 1x5cA17 HIS 57 HB2 0.14 0.07 0.19 -0.04 3.26 3.63 1x5cA17 HIS 57 HB3 0.10 0.11 0.07 -0.04 3.20 3.44 1x5cA17 HIS 57 HD2 -0.00 0.12 0.11 -0.04 6.97 7.15 1x5cA17 HIS 57 HE1 0.11 0.06 0.07 -0.04 7.75 7.95 1x5cA17 GLU 58 H 0.08 -0.06 0.19 -0.55 8.60 8.26 1x5cA17 GLU 58 HA 0.04 0.28 0.84 -0.75 4.29 4.70 1x5cA17 GLU 58 HB2 0.03 0.05 0.05 -0.04 2.09 2.18 1x5cA17 GLU 58 HB3 -0.05 0.02 0.06 -0.04 1.99 1.99 1x5cA17 GLU 58 HG2 0.14 -0.20 0.22 -0.04 2.34 2.46 1x5cA17 GLU 58 HG3 0.11 0.08 -0.02 -0.04 2.34 2.47 1x5cA17 ASN 59 H 0.39 -0.12 0.19 -0.55 8.53 8.44 1x5cA17 ASN 59 HA 0.09 0.36 0.94 -0.75 4.76 5.40 1x5cA17 ASN 59 HB2 0.09 -0.08 0.08 -0.04 2.88 2.93 1x5cA17 ASN 59 HB3 0.10 0.06 -0.02 -0.04 2.79 2.89 1x5cA17 ASN 59 HD21 0.16 -0.00 0.04 -0.04 7.03 7.18 1x5cA17 ASN 59 HD22 0.21 0.05 0.02 -0.04 7.74 7.98 1x5cA17 ILE 60 H 0.30 -0.20 0.10 -0.55 8.25 7.90 1x5cA17 ILE 60 HA -0.02 0.38 0.79 -0.75 4.18 4.58 1x5cA17 ILE 60 HB -0.68 -0.06 0.21 -0.04 1.89 1.32 1x5cA17 ILE 60 HG12 -0.10 0.09 -0.07 -0.04 1.49 1.37 1x5cA17 ILE 60 HG13 -0.23 -0.14 0.05 -0.04 1.21 0.84 1x5cA17 ILE 60 HG23 -0.41 -0.00 -0.10 -0.04 0.93 0.38 1x5cA17 ILE 60 HD13 -0.33 0.01 -0.09 -0.04 0.88 0.42 1x5cA17 VAL 61 H -0.01 0.73 0.25 -0.55 8.24 8.66 1x5cA17 VAL 61 HA 0.02 0.31 0.95 -0.75 4.13 4.66 1x5cA17 VAL 61 HB -0.00 0.03 -0.10 -0.04 2.12 2.00 1x5cA17 VAL 61 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.65 1x5cA17 VAL 61 HG23 0.03 0.01 -0.34 -0.04 0.95 0.61 1x5cA17 ILE 62 H -0.06 0.33 0.10 -0.55 8.25 8.07 1x5cA17 ILE 62 HA -0.18 0.09 0.69 -0.75 4.18 4.03 1x5cA17 ILE 62 HB -0.28 0.05 0.16 -0.04 1.89 1.79 1x5cA17 ILE 62 HG12 -0.15 0.04 -0.06 -0.04 1.49 1.28 1x5cA17 ILE 62 HG13 -0.30 0.00 -0.23 -0.04 1.21 0.65 1x5cA17 ILE 62 HG23 -1.04 0.01 -0.05 -0.04 0.93 -0.19 1x5cA17 ILE 62 HD13 -0.36 0.01 -0.07 -0.04 0.88 0.41 1x5cA17 ALA 63 H -0.06 0.63 0.29 -0.55 8.40 8.72 1x5cA17 ALA 63 HA -0.01 0.20 0.75 -0.75 4.34 4.53 1x5cA17 ALA 63 HB3 -0.02 -0.02 -0.25 -0.04 1.41 1.07 1x5cA17 LYS 64 H 0.08 0.79 0.36 -0.55 8.42 9.10 1x5cA17 LYS 64 HA -0.02 0.04 1.09 -0.75 4.32 4.68 1x5cA17 LYS 64 HB2 0.17 0.01 0.09 -0.04 1.87 2.10 1x5cA17 LYS 64 HB3 0.52 0.02 -0.10 -0.04 1.79 2.18 1x5cA17 LYS 64 HG2 0.13 0.19 -0.01 -0.04 1.46 1.73 1x5cA17 LYS 64 HG3 0.16 -0.07 -0.11 -0.04 1.46 1.40 1x5cA17 LYS 64 HD2 0.08 -0.05 -0.09 -0.04 1.69 1.59 1x5cA17 LYS 64 HD3 0.14 0.01 -0.10 -0.04 1.68 1.69 1x5cA17 LYS 64 HE2 0.06 0.06 -0.09 -0.04 2.99 2.97 1x5cA17 LYS 64 HE3 0.09 -0.05 -0.08 -0.04 2.99 2.91 1x5cA17 MET 65 H -0.29 0.56 0.28 -0.55 8.47 8.48 1x5cA17 MET 65 HA -0.13 0.28 0.83 -0.75 4.52 4.75 1x5cA17 MET 65 HB2 -0.18 -0.03 -0.32 -0.04 2.15 1.58 1x5cA17 MET 65 HB3 -0.49 -0.03 -0.15 -0.04 2.03 1.31 1x5cA17 MET 65 HG2 -0.14 0.01 -0.29 -0.04 2.63 2.17 1x5cA17 MET 65 HG3 -0.07 0.33 -0.16 -0.04 2.56 2.62 1x5cA17 MET 65 HE3 -0.26 -0.01 -0.32 -0.04 2.10 1.47 1x5cA17 ASP 66 H -0.25 0.25 0.12 -0.55 8.40 7.97 1x5cA17 ASP 66 HA -0.96 0.24 0.93 -0.75 4.63 4.08 1x5cA17 ASP 66 HB2 -0.38 0.09 0.09 -0.04 2.71 2.47 1x5cA17 ASP 66 HB3 -0.21 -0.02 0.24 -0.04 2.70 2.67 1x5cA17 SER 67 H -0.31 0.36 0.27 -0.55 8.46 8.24 1x5cA17 SER 67 HA 0.00 0.26 0.49 -0.75 4.49 4.49 1x5cA17 SER 67 HB2 0.22 -0.05 0.12 -0.04 3.95 4.20 1x5cA17 SER 67 HB3 -0.03 0.01 -0.03 -0.04 3.93 3.85 1x5cA17 THR 68 H -0.32 0.06 -0.20 -0.55 8.28 7.27 1x5cA17 THR 68 HA 0.08 0.19 0.55 -0.75 4.39 4.45 1x5cA17 THR 68 HB 0.43 0.05 0.08 -0.04 4.32 4.84 1x5cA17 THR 68 HG23 -0.66 0.01 0.07 -0.04 1.22 0.60 1x5cA17 ALA 69 H -0.13 0.05 -0.28 -0.55 8.40 7.50 1x5cA17 ALA 69 HA 0.00 0.19 0.78 -0.75 4.34 4.56 1x5cA17 ALA 69 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.37 1x5cA17 ASN 70 H -0.06 0.42 -0.04 -0.55 8.53 8.30 1x5cA17 ASN 70 HA -0.01 0.12 0.80 -0.75 4.76 4.92 1x5cA17 ASN 70 HB2 -0.06 0.03 -0.03 -0.04 2.88 2.79 1x5cA17 ASN 70 HB3 -0.02 -0.08 0.08 -0.04 2.79 2.73 1x5cA17 ASN 70 HD21 -0.09 0.07 0.02 -0.04 7.03 6.99 1x5cA17 ASN 70 HD22 -0.03 0.06 -0.03 -0.04 7.74 7.69 1x5cA17 GLU 71 H -0.00 0.17 0.17 -0.55 8.60 8.40 1x5cA17 GLU 71 HA -0.03 0.23 1.01 -0.75 4.29 4.74 1x5cA17 GLU 71 HB2 0.01 0.04 -0.09 -0.04 2.09 2.01 1x5cA17 GLU 71 HB3 0.01 -0.03 0.01 -0.04 1.99 1.93 1x5cA17 GLU 71 HG2 -0.01 0.07 0.13 -0.04 2.34 2.49 1x5cA17 GLU 71 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 1x5cA17 VAL 72 H -0.06 0.36 0.21 -0.55 8.24 8.21 1x5cA17 VAL 72 HA 0.04 0.16 0.80 -0.75 4.13 4.38 1x5cA17 VAL 72 HB 0.15 -0.14 0.05 -0.04 2.12 2.14 1x5cA17 VAL 72 HG13 0.04 0.01 -0.22 -0.04 0.97 0.75 1x5cA17 VAL 72 HG23 -0.24 -0.02 -0.06 -0.04 0.95 0.58 1x5cA17 GLU 73 H 0.06 0.19 0.14 -0.55 8.60 8.44 1x5cA17 GLU 73 HA 0.02 0.16 0.47 -0.75 4.29 4.19 1x5cA17 GLU 73 HB2 0.02 0.06 0.05 -0.04 2.09 2.17 1x5cA17 GLU 73 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 1x5cA17 GLU 73 HG2 0.02 0.04 0.01 -0.04 2.34 2.38 1x5cA17 GLU 73 HG3 0.05 -0.17 0.10 -0.04 2.34 2.28 1x5cA17 ALA 74 H 0.12 -0.01 -0.12 -0.55 8.40 7.85 1x5cA17 ALA 74 HA 0.06 0.13 0.35 -0.75 4.34 4.12 1x5cA17 ALA 74 HB3 0.28 0.00 -0.00 -0.04 1.41 1.65 1x5cA17 VAL 75 H 0.07 0.09 -0.84 -0.55 8.24 7.01 1x5cA17 VAL 75 HA 0.02 0.13 0.53 -0.75 4.13 4.06 1x5cA17 VAL 75 HB 0.08 -0.11 -0.14 -0.04 2.12 1.91 1x5cA17 VAL 75 HG13 -0.49 -0.01 -0.29 -0.04 0.97 0.14 1x5cA17 VAL 75 HG23 0.38 0.03 -0.20 -0.04 0.95 1.13 1x5cA17 LYS 76 H -0.11 0.20 -0.00 -0.55 8.42 7.96 1x5cA17 LYS 76 HA -0.20 0.18 0.90 -0.75 4.32 4.45 1x5cA17 LYS 76 HB2 -0.07 -0.01 0.15 -0.04 1.87 1.90 1x5cA17 LYS 76 HB3 -0.09 -0.00 -0.02 -0.04 1.79 1.63 1x5cA17 LYS 76 HG2 -0.02 0.05 -0.15 -0.04 1.46 1.30 1x5cA17 LYS 76 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1x5cA17 LYS 76 HD2 0.08 -0.03 -0.03 -0.04 1.69 1.66 1x5cA17 LYS 76 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1x5cA17 LYS 76 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.83 1x5cA17 LYS 76 HE3 0.00 0.10 -0.11 -0.04 2.99 2.94 1x5cA17 VAL 77 H -0.36 0.25 0.11 -0.55 8.24 7.70 1x5cA17 VAL 77 HA -0.53 0.10 0.83 -0.75 4.13 3.78 1x5cA17 VAL 77 HB -0.15 0.00 0.11 -0.04 2.12 2.04 1x5cA17 VAL 77 HG13 -0.44 -0.02 -0.00 -0.04 0.97 0.46 1x5cA17 VAL 77 HG23 -1.10 -0.01 -0.15 -0.04 0.95 -0.35 1x5cA17 HIS 78 H -0.49 0.12 0.19 -0.55 8.41 7.69 1x5cA17 HIS 78 HA -0.08 0.22 0.87 -0.75 4.63 4.89 1x5cA17 HIS 78 HB2 -0.11 0.00 -0.01 -0.04 3.26 3.10 1x5cA17 HIS 78 HB3 -0.05 0.01 0.08 -0.04 3.20 3.19 1x5cA17 HIS 78 HD2 -0.03 0.05 -0.21 -0.04 6.97 6.73 1x5cA17 HIS 78 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.64 1x5cA17 SER 79 H -0.56 -0.01 0.12 -0.55 8.46 7.46 1x5cA17 SER 79 HA -0.32 0.23 0.86 -0.75 4.49 4.50 1x5cA17 SER 79 HB2 -0.13 0.03 0.05 -0.04 3.95 3.85 1x5cA17 SER 79 HB3 -0.11 0.05 -0.07 -0.04 3.93 3.75 1x5cA17 PHE 80 H -0.05 0.28 0.12 -0.55 8.34 8.14 1x5cA17 PHE 80 HA -0.05 0.03 0.23 -0.75 4.62 4.08 1x5cA17 PHE 80 HB2 -0.11 -0.07 -0.09 -0.04 3.15 2.83 1x5cA17 PHE 80 HB3 -0.14 -0.04 0.11 -0.04 3.06 2.95 1x5cA17 PHE 80 HD2 0.01 0.05 -0.14 -0.04 7.28 7.16 1x5cA17 PHE 80 HE2 0.14 0.00 -0.20 -0.04 7.38 7.29 1x5cA17 PHE 80 HZ 0.04 0.16 -0.25 -0.04 7.32 7.23 1x5cA17 PRO 81 HA 0.12 0.09 0.44 -0.51 4.44 4.58 1x5cA17 PRO 81 HB2 -0.07 0.09 -0.13 -0.04 2.28 2.13 1x5cA17 PRO 81 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.94 1x5cA17 PRO 81 HG2 0.01 0.08 0.04 -0.04 2.03 2.12 1x5cA17 PRO 81 HG3 0.03 0.07 -0.06 -0.04 2.03 2.03 1x5cA17 PRO 81 HD2 -0.01 0.16 0.29 -0.04 3.68 4.08 1x5cA17 PRO 81 HD3 0.10 -0.09 0.10 -0.04 3.65 3.72 1x5cA17 THR 82 H 0.09 0.65 0.29 -0.55 8.28 8.76 1x5cA17 THR 82 HA -0.00 0.18 0.97 -0.75 4.39 4.78 1x5cA17 THR 82 HB 0.10 0.03 0.24 -0.04 4.32 4.65 1x5cA17 THR 82 HG23 0.04 -0.03 -0.19 -0.04 1.22 1.01 1x5cA17 LEU 83 H 0.04 0.26 0.17 -0.55 8.37 8.29 1x5cA17 LEU 83 HA -0.15 0.17 1.06 -0.75 4.35 4.67 1x5cA17 LEU 83 HB2 0.11 -0.00 0.12 -0.04 1.64 1.83 1x5cA17 LEU 83 HB3 0.12 0.08 0.01 -0.04 1.64 1.81 1x5cA17 LEU 83 HG -0.14 -0.02 -0.24 -0.04 1.64 1.20 1x5cA17 LEU 83 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.66 1x5cA17 LEU 83 HD23 -0.92 0.04 -0.17 -0.04 0.89 -0.20 1x5cA17 LYS 84 H 0.14 0.47 0.15 -0.55 8.42 8.63 1x5cA17 LYS 84 HA 0.27 0.24 1.01 -0.75 4.32 5.09 1x5cA17 LYS 84 HB2 0.37 -0.06 -0.01 -0.04 1.87 2.14 1x5cA17 LYS 84 HB3 0.46 0.08 -0.08 -0.04 1.79 2.22 1x5cA17 LYS 84 HG2 0.22 0.12 -0.52 -0.04 1.46 1.25 1x5cA17 LYS 84 HG3 0.47 -0.08 -0.35 -0.04 1.46 1.46 1x5cA17 LYS 84 HD2 0.31 -0.02 -0.17 -0.04 1.69 1.77 1x5cA17 LYS 84 HD3 0.26 0.06 -0.17 -0.04 1.68 1.79 1x5cA17 LYS 84 HE2 -0.04 -0.07 -0.19 -0.04 2.99 2.65 1x5cA17 LYS 84 HE3 -0.08 -0.00 -0.17 -0.04 2.99 2.69 1x5cA17 PHE 85 H 0.32 0.62 0.23 -0.55 8.34 8.95 1x5cA17 PHE 85 HA 0.02 0.09 0.85 -0.75 4.62 4.82 1x5cA17 PHE 85 HB2 -0.26 -0.06 -0.06 -0.04 3.15 2.72 1x5cA17 PHE 85 HB3 0.23 -0.01 0.05 -0.04 3.06 3.28 1x5cA17 PHE 85 HD2 0.03 -0.05 -0.19 -0.04 7.28 7.03 1x5cA17 PHE 85 HE2 0.01 0.01 -0.20 -0.04 7.38 7.15 1x5cA17 PHE 85 HZ -0.00 -0.00 -0.24 -0.04 7.32 7.03 1x5cA17 PHE 86 H -0.48 0.62 0.34 -0.55 8.34 8.27 1x5cA17 PHE 86 HA -0.15 0.17 0.95 -0.75 4.62 4.85 1x5cA17 PHE 86 HB2 -0.30 0.13 0.43 -0.04 3.15 3.36 1x5cA17 PHE 86 HB3 -0.27 0.06 0.16 -0.04 3.06 2.96 1x5cA17 PHE 86 HD2 -0.28 0.10 -0.44 -0.04 7.28 6.62 1x5cA17 PHE 86 HE2 -0.04 -0.11 -0.19 -0.04 7.38 7.00 1x5cA17 PHE 86 HZ 0.37 -0.10 -0.16 -0.04 7.32 7.40 1x5cA17 PRO 87 HA -0.03 0.05 0.35 -0.51 4.44 4.31 1x5cA17 PRO 87 HB2 0.14 -0.03 -0.08 -0.04 2.28 2.27 1x5cA17 PRO 87 HB3 0.37 0.10 0.02 -0.04 2.02 2.47 1x5cA17 PRO 87 HG2 0.12 -0.07 -0.07 -0.04 2.03 1.97 1x5cA17 PRO 87 HG3 0.20 0.03 -0.08 -0.04 2.03 2.14 1x5cA17 PRO 87 HD2 0.15 0.37 0.15 -0.04 3.68 4.31 1x5cA17 PRO 87 HD3 0.26 0.24 0.08 -0.04 3.65 4.19 1x5cA17 ALA 88 H 0.09 0.13 0.02 -0.55 8.40 8.09 1x5cA17 ALA 88 HA 0.04 0.36 0.54 -0.75 4.34 4.52 1x5cA17 ALA 88 HB3 0.05 -0.04 0.15 -0.04 1.41 1.52 1x5cA17 SER 89 H 0.06 0.84 -0.18 -0.55 8.46 8.64 1x5cA17 SER 89 HA 0.03 0.18 0.93 -0.75 4.49 4.88 1x5cA17 SER 89 HB2 0.06 0.04 -0.17 -0.04 3.95 3.84 1x5cA17 SER 89 HB3 0.06 -0.05 -0.05 -0.04 3.93 3.85 1x5cA17 ALA 90 H 0.01 0.20 0.10 -0.55 8.40 8.17 1x5cA17 ALA 90 HA -0.01 0.23 0.67 -0.75 4.34 4.47 1x5cA17 ALA 90 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1x5cA17 ASP 91 H -0.01 0.06 -0.63 -0.55 8.40 7.27 1x5cA17 ASP 91 HA -0.07 0.26 0.84 -0.75 4.63 4.91 1x5cA17 ASP 91 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 1x5cA17 ASP 91 HB3 -0.03 0.05 0.14 -0.04 2.70 2.82 1x5cA17 ARG 92 H -0.19 0.19 -0.33 -0.55 8.46 7.58 1x5cA17 ARG 92 HA -0.88 0.09 0.23 -0.75 4.34 3.03 1x5cA17 ARG 92 HB2 -0.35 0.08 -0.08 -0.04 1.90 1.52 1x5cA17 ARG 92 HB3 -1.18 -0.01 0.11 -0.04 1.80 0.68 1x5cA17 ARG 92 HG2 -0.34 -0.05 -0.15 -0.04 1.67 1.09 1x5cA17 ARG 92 HG3 -0.32 -0.01 -0.10 -0.04 1.67 1.19 1x5cA17 ARG 92 HD2 -0.37 -0.02 -0.03 -0.04 3.22 2.75 1x5cA17 ARG 92 HD3 -1.09 -0.04 -0.00 -0.04 3.22 2.04 1x5cA17 THR 93 H 0.04 -0.17 -0.74 -0.55 8.28 6.87 1x5cA17 THR 93 HA 0.07 0.08 0.47 -0.75 4.39 4.26 1x5cA17 THR 93 HB 0.10 -0.03 -0.02 -0.04 4.32 4.32 1x5cA17 THR 93 HG23 0.11 -0.02 -0.05 -0.04 1.22 1.22 1x5cA17 VAL 94 H 0.14 0.17 0.21 -0.55 8.24 8.20 1x5cA17 VAL 94 HA 0.29 0.24 0.87 -0.75 4.13 4.77 1x5cA17 VAL 94 HB 0.18 -0.02 0.05 -0.04 2.12 2.29 1x5cA17 VAL 94 HG13 0.40 -0.04 -0.25 -0.04 0.97 1.03 1x5cA17 VAL 94 HG23 -0.04 0.08 -0.22 -0.04 0.95 0.73 1x5cA17 ILE 95 H 0.40 0.76 0.28 -0.55 8.25 9.14 1x5cA17 ILE 95 HA 0.22 0.13 0.98 -0.75 4.18 4.75 1x5cA17 ILE 95 HB 0.57 -0.02 0.14 -0.04 1.89 2.55 1x5cA17 ILE 95 HG12 0.22 -0.01 -0.05 -0.04 1.49 1.61 1x5cA17 ILE 95 HG13 0.34 -0.01 -0.14 -0.04 1.21 1.37 1x5cA17 ILE 95 HG23 0.28 0.02 -0.14 -0.04 0.93 1.06 1x5cA17 ILE 95 HD13 0.30 -0.01 0.02 -0.04 0.88 1.14 1x5cA17 ASP 96 H 0.16 0.17 0.17 -0.55 8.40 8.35 1x5cA17 ASP 96 HA 0.16 0.16 0.76 -0.75 4.63 4.95 1x5cA17 ASP 96 HB2 0.09 -0.01 0.13 -0.04 2.71 2.87 1x5cA17 ASP 96 HB3 0.08 0.03 -0.03 -0.04 2.70 2.74 1x5cA17 TYR 97 H 0.18 0.46 0.25 -0.55 8.29 8.63 1x5cA17 TYR 97 HA -0.26 0.11 0.71 -0.75 4.56 4.37 1x5cA17 TYR 97 HB2 -0.32 0.02 -0.11 -0.04 3.06 2.61 1x5cA17 TYR 97 HB3 0.03 0.02 0.13 -0.04 2.98 3.12 1x5cA17 TYR 97 HD2 -0.76 0.06 -0.24 -0.04 7.15 6.16 1x5cA17 TYR 97 HE2 -0.03 -0.06 -0.11 -0.04 6.85 6.60 1x5cA17 ASN 98 H -0.27 0.24 0.03 -0.55 8.53 7.99 1x5cA17 ASN 98 HA 0.05 0.21 0.88 -0.75 4.76 5.15 1x5cA17 ASN 98 HB2 -0.03 0.03 0.08 -0.04 2.88 2.92 1x5cA17 ASN 98 HB3 -0.01 0.02 0.16 -0.04 2.79 2.92 1x5cA17 ASN 98 HD21 0.02 0.02 -0.09 -0.04 7.03 6.94 1x5cA17 ASN 98 HD22 0.03 -0.01 -0.09 -0.04 7.74 7.62 1x5cA17 GLY 99 H -0.02 0.13 -0.18 -0.55 8.43 7.81 1x5cA17 GLY 99 HA2 -0.08 0.31 0.86 -0.51 4.01 4.59 1x5cA17 GLY 99 HA3 -0.21 -0.07 0.32 -0.51 4.01 3.54 1x5cA17 GLU 100 H -0.00 0.15 0.12 -0.55 8.60 8.31 1x5cA17 GLU 100 HA 0.01 0.18 0.39 -0.75 4.29 4.12 1x5cA17 GLU 100 HB2 -0.03 0.04 0.02 -0.04 2.09 2.08 1x5cA17 GLU 100 HB3 -0.01 0.09 0.10 -0.04 1.99 2.12 1x5cA17 GLU 100 HG2 -0.01 -0.05 0.13 -0.04 2.34 2.37 1x5cA17 GLU 100 HG3 -0.12 -0.23 -0.04 -0.04 2.34 1.92 1x5cA17 ARG 101 H 0.15 -0.04 -0.30 -0.55 8.46 7.72 1x5cA17 ARG 101 HA -0.16 0.01 0.17 -0.75 4.34 3.60 1x5cA17 ARG 101 HB2 0.17 0.05 -0.27 -0.04 1.90 1.81 1x5cA17 ARG 101 HB3 0.05 0.25 0.19 -0.04 1.80 2.25 1x5cA17 ARG 101 HG2 0.17 -0.03 0.12 -0.04 1.67 1.89 1x5cA17 ARG 101 HG3 0.26 -0.04 -0.03 -0.04 1.67 1.82 1x5cA17 ARG 101 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.15 1x5cA17 ARG 101 HD3 0.10 0.04 -0.04 -0.04 3.22 3.28 1x5cA17 THR 102 H -0.56 -0.06 -0.09 -0.55 8.28 7.02 1x5cA17 THR 102 HA -0.13 0.35 0.88 -0.75 4.39 4.73 1x5cA17 THR 102 HB -0.06 -0.05 0.11 -0.04 4.32 4.29 1x5cA17 THR 102 HG23 -0.04 0.09 -0.21 -0.04 1.22 1.02 1x5cA17 LEU 103 H 0.03 0.24 0.16 -0.55 8.37 8.24 1x5cA17 LEU 103 HA 0.36 0.19 0.42 -0.75 4.35 4.57 1x5cA17 LEU 103 HB2 0.12 0.08 0.18 -0.04 1.64 1.98 1x5cA17 LEU 103 HB3 0.07 -0.07 0.17 -0.04 1.64 1.76 1x5cA17 LEU 103 HG 0.10 -0.00 -0.26 -0.04 1.64 1.44 1x5cA17 LEU 103 HD13 0.11 0.03 -0.15 -0.04 0.93 0.88 1x5cA17 LEU 103 HD23 0.05 0.02 -0.05 -0.04 0.89 0.86 1x5cA17 ASP 104 H 0.02 0.11 -0.06 -0.55 8.40 7.92 1x5cA17 ASP 104 HA 0.08 0.17 0.46 -0.75 4.63 4.58 1x5cA17 ASP 104 HB2 0.01 -0.05 0.07 -0.04 2.71 2.70 1x5cA17 ASP 104 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 1x5cA17 GLY 105 H -0.09 -0.03 -0.46 -0.55 8.43 7.30 1x5cA17 GLY 105 HA2 0.02 0.14 0.41 -0.51 4.01 4.07 1x5cA17 GLY 105 HA3 -0.09 -0.11 0.27 -0.51 4.01 3.56 1x5cA17 PHE 106 H -0.18 0.64 -0.16 -0.55 8.34 8.10 1x5cA17 PHE 106 HA 0.33 0.00 0.37 -0.75 4.62 4.57 1x5cA17 PHE 106 HB2 0.11 0.15 0.11 -0.04 3.15 3.48 1x5cA17 PHE 106 HB3 0.20 0.01 -0.03 -0.04 3.06 3.20 1x5cA17 PHE 106 HD2 -0.09 -0.02 -0.11 -0.04 7.28 7.02 1x5cA17 PHE 106 HE2 -0.32 -0.01 -0.27 -0.04 7.38 6.74 1x5cA17 PHE 106 HZ -0.02 0.09 -0.24 -0.04 7.32 7.12 1x5cA17 LYS 107 H 0.24 0.34 -0.25 -0.55 8.42 8.19 1x5cA17 LYS 107 HA 0.14 0.04 0.37 -0.75 4.32 4.11 1x5cA17 LYS 107 HB2 0.16 0.13 0.11 -0.04 1.87 2.23 1x5cA17 LYS 107 HB3 0.26 0.01 0.04 -0.04 1.79 2.06 1x5cA17 LYS 107 HG2 0.39 -0.03 0.07 -0.04 1.46 1.85 1x5cA17 LYS 107 HG3 0.20 0.16 0.17 -0.04 1.46 1.94 1x5cA17 LYS 107 HD2 0.13 -0.01 0.02 -0.04 1.69 1.79 1x5cA17 LYS 107 HD3 0.21 0.02 0.02 -0.04 1.68 1.89 1x5cA17 LYS 107 HE2 0.16 0.02 -0.02 -0.04 2.99 3.10 1x5cA17 LYS 107 HE3 0.10 -0.08 -0.07 -0.04 2.99 2.89 1x5cA17 LYS 108 H 0.13 0.31 -0.32 -0.55 8.42 7.99 1x5cA17 LYS 108 HA 0.06 0.05 0.39 -0.75 4.32 4.06 1x5cA17 LYS 108 HB2 0.07 0.06 0.07 -0.04 1.87 2.03 1x5cA17 LYS 108 HB3 0.03 -0.00 0.06 -0.04 1.79 1.84 1x5cA17 LYS 108 HG2 0.06 -0.03 0.06 -0.04 1.46 1.51 1x5cA17 LYS 108 HG3 0.07 0.11 0.21 -0.04 1.46 1.81 1x5cA17 LYS 108 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 1x5cA17 LYS 108 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1x5cA17 LYS 108 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1x5cA17 LYS 108 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 1x5cA17 PHE 109 H 0.25 0.34 -0.22 -0.55 8.34 8.15 1x5cA17 PHE 109 HA -0.11 0.09 0.44 -0.75 4.62 4.28 1x5cA17 PHE 109 HB2 0.04 -0.04 0.09 -0.04 3.15 3.20 1x5cA17 PHE 109 HB3 0.18 0.11 0.14 -0.04 3.06 3.45 1x5cA17 PHE 109 HD2 -0.35 0.03 -0.18 -0.04 7.28 6.75 1x5cA17 PHE 109 HE2 -0.56 0.03 -0.19 -0.04 7.38 6.63 1x5cA17 PHE 109 HZ -0.18 0.08 -0.26 -0.04 7.32 6.92 1x5cA17 LEU 110 H 0.13 0.64 -0.08 -0.55 8.37 8.51 1x5cA17 LEU 110 HA -0.17 -0.00 0.47 -0.75 4.35 3.89 1x5cA17 LEU 110 HB2 -0.20 0.03 0.16 -0.04 1.64 1.59 1x5cA17 LEU 110 HB3 -0.21 0.01 -0.03 -0.04 1.64 1.36 1x5cA17 LEU 110 HG 0.10 0.01 -0.02 -0.04 1.64 1.68 1x5cA17 LEU 110 HD13 -0.44 -0.01 -0.16 -0.04 0.93 0.27 1x5cA17 LEU 110 HD23 0.17 -0.00 -0.10 -0.04 0.89 0.91 1x5cA17 GLU 111 H 0.01 0.66 0.11 -0.55 8.60 8.84 1x5cA17 GLU 111 HA 0.06 -0.02 0.32 -0.75 4.29 3.90 1x5cA17 GLU 111 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 1x5cA17 GLU 111 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1x5cA17 GLU 111 HG2 0.19 -0.05 0.07 -0.04 2.34 2.52 1x5cA17 GLU 111 HG3 0.18 0.09 0.08 -0.04 2.34 2.66 1x5cA17 SER 112 H -0.10 0.24 -0.69 -0.55 8.46 7.36 1x5cA17 SER 112 HA -0.08 0.02 0.44 -0.75 4.49 4.12 1x5cA17 SER 112 HB2 -0.30 0.03 0.14 -0.04 3.95 3.78 1x5cA17 SER 112 HB3 -0.18 -0.07 0.01 -0.04 3.93 3.65 1x5cA17 GLY 113 H -0.30 0.24 -0.04 -0.55 8.43 7.79 1x5cA17 GLY 113 HA2 -0.11 0.03 0.27 -0.51 4.01 3.69 1x5cA17 GLY 113 HA3 -0.11 0.17 0.92 -0.51 4.01 4.47 1x5cA17 GLY 114 H -0.88 0.40 0.26 -0.55 8.43 7.68 1x5cA17 GLY 114 HA2 -2.10 -0.02 0.22 -0.51 4.01 1.59 1x5cA17 GLY 114 HA3 -1.18 0.05 0.39 -0.51 4.01 2.76 1x5cA17 GLN 115 H -0.81 0.12 -0.10 -0.55 8.47 7.13 1x5cA17 GLN 115 HA -0.23 0.13 0.66 -0.75 4.36 4.16 1x5cA17 GLN 115 HB2 -0.29 -0.05 0.03 -0.04 2.15 1.80 1x5cA17 GLN 115 HB3 -0.16 0.03 -0.09 -0.04 2.02 1.76 1x5cA17 GLN 115 HG2 -0.19 0.07 -0.34 -0.04 2.40 1.90 1x5cA17 GLN 115 HG3 -0.14 0.03 -0.12 -0.04 2.39 2.12 1x5cA17 GLN 115 HE21 -0.10 0.07 -0.07 -0.04 6.97 6.84 1x5cA17 GLN 115 HE22 -0.05 -0.04 -0.00 -0.04 7.69 7.55 1x5cA17 SER 116 H -0.09 0.19 0.17 -0.55 8.46 8.18 1x5cA17 SER 116 HA 0.01 0.14 0.86 -0.75 4.49 4.75 1x5cA17 SER 116 HB2 0.04 0.01 0.08 -0.04 3.95 4.04 1x5cA17 SER 116 HB3 0.11 0.03 -0.04 -0.04 3.93 3.99 1x5cA17 GLY 117 H -0.01 0.15 0.16 -0.55 8.43 8.19 1x5cA17 GLY 117 HA2 -0.02 0.22 0.98 -0.51 4.01 4.68 1x5cA17 GLY 117 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 1x5cA17 PRO 118 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1x5cA17 PRO 118 HB2 -0.00 0.10 0.03 -0.04 2.28 2.37 1x5cA17 PRO 118 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1x5cA17 PRO 118 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 1x5cA17 PRO 118 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 1x5cA17 PRO 118 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1x5cA17 PRO 118 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 1x5cA17 SER 119 H 0.00 0.10 0.18 -0.55 8.46 8.19 1x5cA17 SER 119 HA -0.00 0.18 0.84 -0.75 4.49 4.75 1x5cA17 SER 119 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 1x5cA17 SER 119 HB3 0.00 -0.04 0.08 -0.04 3.93 3.94 1x5cA17 SER 120 H -0.00 0.18 0.18 -0.55 8.46 8.27 1x5cA17 SER 120 HA -0.00 0.18 0.90 -0.75 4.49 4.82 1x5cA17 SER 120 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.91 1x5cA17 SER 120 HB3 -0.00 0.05 -0.06 -0.04 3.93 3.88 1x5cA17 GLY 121 H -0.00 0.11 0.05 -0.55 8.43 8.05 1x5cA17 GLY 121 HA2 0.00 0.24 0.65 -0.51 4.01 4.39 1x5cA17 GLY 121 HA3 0.00 0.07 0.14 -0.51 4.01 3.71