============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 26 0.840 -1.440 -6.649 6.307 -99.200 -91.000 PHE 32 1.000 -7.455 -8.956 -0.951 -99.200 -91.000 TRP 37 1.040 -2.382 -8.793 -3.592 -99.200 -91.000 TRP6 37 1.020 -3.281 -7.175 -5.055 -99.200 -91.000 TYR 58 0.840 -6.399 -7.924 5.656 -99.200 -91.000 PHE 59 1.000 -3.097 -0.957 5.983 -99.200 -91.000 PHE 65 1.000 -4.409 10.216 4.861 -99.200 -91.000 PHE 68 1.000 -5.216 -3.214 1.237 -99.200 -91.000 HIS 72 0.900 3.682 -7.597 -9.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cp3A17 GLY 1 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.63 2cp3A17 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 2cp3A17 SER 2 H -0.00 0.16 0.09 -0.55 8.46 8.16 2cp3A17 SER 2 HA -0.01 0.13 0.89 -0.75 4.49 4.75 2cp3A17 SER 2 HB2 -0.00 0.02 0.06 -0.04 3.95 3.98 2cp3A17 SER 2 HB3 -0.01 -0.01 -0.13 -0.04 3.93 3.74 2cp3A17 SER 3 H -0.01 0.03 0.10 -0.55 8.46 8.04 2cp3A17 SER 3 HA -0.00 0.21 0.86 -0.75 4.49 4.80 2cp3A17 SER 3 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 2cp3A17 SER 3 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.88 2cp3A17 GLY 4 H -0.01 0.07 0.11 -0.55 8.43 8.06 2cp3A17 GLY 4 HA2 -0.01 0.17 0.80 -0.51 4.01 4.47 2cp3A17 GLY 4 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2cp3A17 SER 5 H -0.01 0.23 0.08 -0.55 8.46 8.21 2cp3A17 SER 5 HA -0.02 0.23 0.89 -0.75 4.49 4.84 2cp3A17 SER 5 HB2 -0.01 0.05 -0.07 -0.04 3.95 3.88 2cp3A17 SER 5 HB3 -0.02 -0.12 0.11 -0.04 3.93 3.86 2cp3A17 SER 6 H -0.02 0.14 0.15 -0.55 8.46 8.19 2cp3A17 SER 6 HA -0.01 0.21 0.76 -0.75 4.49 4.70 2cp3A17 SER 6 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.89 2cp3A17 SER 6 HB3 -0.01 0.03 0.08 -0.04 3.93 3.98 2cp3A17 GLY 7 H -0.02 0.06 0.02 -0.55 8.43 7.94 2cp3A17 GLY 7 HA2 -0.01 0.05 0.25 -0.51 4.01 3.79 2cp3A17 GLY 7 HA3 -0.01 0.19 0.63 -0.51 4.01 4.31 2cp3A17 LEU 8 H -0.02 0.03 0.01 -0.55 8.37 7.85 2cp3A17 LEU 8 HA -0.02 0.21 0.70 -0.75 4.35 4.49 2cp3A17 LEU 8 HB2 -0.02 -0.05 -0.03 -0.04 1.64 1.50 2cp3A17 LEU 8 HB3 -0.02 0.05 0.01 -0.04 1.64 1.64 2cp3A17 LEU 8 HG -0.02 -0.05 -0.13 -0.04 1.64 1.39 2cp3A17 LEU 8 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 2cp3A17 LEU 8 HD23 -0.02 0.04 -0.12 -0.04 0.89 0.75 2cp3A17 ARG 9 H -0.02 0.19 0.09 -0.55 8.46 8.17 2cp3A17 ARG 9 HA -0.02 0.16 0.87 -0.75 4.34 4.59 2cp3A17 ARG 9 HB2 -0.01 0.00 -0.09 -0.04 1.90 1.76 2cp3A17 ARG 9 HB3 -0.01 0.08 -0.10 -0.04 1.80 1.73 2cp3A17 ARG 9 HG2 -0.01 -0.04 -0.51 -0.04 1.67 1.06 2cp3A17 ARG 9 HG3 -0.01 0.03 -0.12 -0.04 1.67 1.53 2cp3A17 ARG 9 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 2cp3A17 ARG 9 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 2cp3A17 LEU 10 H -0.03 0.15 0.04 -0.55 8.37 7.98 2cp3A17 LEU 10 HA -0.04 0.00 0.28 -0.75 4.35 3.84 2cp3A17 LEU 10 HB2 -0.02 -0.02 0.18 -0.04 1.64 1.73 2cp3A17 LEU 10 HB3 -0.02 0.10 0.02 -0.04 1.64 1.70 2cp3A17 LEU 10 HG -0.06 -0.07 -0.05 -0.04 1.64 1.42 2cp3A17 LEU 10 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 2cp3A17 LEU 10 HD23 -0.08 0.02 -0.24 -0.04 0.89 0.54 2cp3A17 GLY 11 H -0.03 0.12 0.34 -0.55 8.43 8.30 2cp3A17 GLY 11 HA2 -0.02 0.07 0.36 -0.51 4.01 3.91 2cp3A17 GLY 11 HA3 -0.01 0.17 0.94 -0.51 4.01 4.60 2cp3A17 ASP 12 H -0.02 0.01 0.32 -0.55 8.40 8.15 2cp3A17 ASP 12 HA -0.01 0.17 0.84 -0.75 4.63 4.88 2cp3A17 ASP 12 HB2 -0.02 0.05 0.06 -0.04 2.71 2.75 2cp3A17 ASP 12 HB3 -0.01 0.04 -0.09 -0.04 2.70 2.60 2cp3A17 ARG 13 H -0.01 0.16 0.10 -0.55 8.46 8.16 2cp3A17 ARG 13 HA -0.02 0.06 0.28 -0.75 4.34 3.91 2cp3A17 ARG 13 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 2cp3A17 ARG 13 HB3 -0.01 0.08 0.12 -0.04 1.80 1.94 2cp3A17 ARG 13 HG2 -0.01 0.04 -0.11 -0.04 1.67 1.55 2cp3A17 ARG 13 HG3 -0.01 -0.04 -0.18 -0.04 1.67 1.40 2cp3A17 ARG 13 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2cp3A17 ARG 13 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 2cp3A17 VAL 14 H -0.02 0.87 0.53 -0.55 8.24 9.07 2cp3A17 VAL 14 HA -0.02 0.10 1.10 -0.75 4.13 4.56 2cp3A17 VAL 14 HB -0.02 0.04 0.09 -0.04 2.12 2.19 2cp3A17 VAL 14 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 2cp3A17 VAL 14 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.84 2cp3A17 LEU 15 H -0.02 0.75 0.30 -0.55 8.37 8.85 2cp3A17 LEU 15 HA -0.02 0.21 0.78 -0.75 4.35 4.57 2cp3A17 LEU 15 HB2 -0.01 0.03 -0.11 -0.04 1.64 1.51 2cp3A17 LEU 15 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 2cp3A17 LEU 15 HG -0.01 -0.29 -0.48 -0.04 1.64 0.83 2cp3A17 LEU 15 HD13 -0.01 0.02 -0.42 -0.04 0.93 0.48 2cp3A17 LEU 15 HD23 -0.01 0.09 -0.22 -0.04 0.89 0.71 2cp3A17 VAL 16 H -0.02 0.86 0.22 -0.55 8.24 8.76 2cp3A17 VAL 16 HA -0.01 0.24 0.96 -0.75 4.13 4.56 2cp3A17 VAL 16 HB -0.01 0.02 0.18 -0.04 2.12 2.27 2cp3A17 VAL 16 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 2cp3A17 VAL 16 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 2cp3A17 GLY 17 H -0.01 0.36 0.09 -0.55 8.43 8.32 2cp3A17 GLY 17 HA2 -0.00 0.07 0.39 -0.51 4.01 3.96 2cp3A17 GLY 17 HA3 -0.00 0.15 0.75 -0.51 4.01 4.39 2cp3A17 GLY 18 H -0.01 0.08 -0.76 -0.55 8.43 7.19 2cp3A17 GLY 18 HA2 -0.01 0.04 0.15 -0.51 4.01 3.69 2cp3A17 GLY 18 HA3 -0.01 0.24 0.79 -0.51 4.01 4.53 2cp3A17 THR 19 H -0.01 -0.00 -0.08 -0.55 8.28 7.64 2cp3A17 THR 19 HA -0.01 0.21 0.71 -0.75 4.39 4.54 2cp3A17 THR 19 HB -0.01 -0.01 -0.01 -0.04 4.32 4.24 2cp3A17 THR 19 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 2cp3A17 LYS 20 H -0.02 0.08 0.15 -0.55 8.42 8.08 2cp3A17 LYS 20 HA -0.03 0.04 0.45 -0.75 4.32 4.03 2cp3A17 LYS 20 HB2 -0.02 0.17 0.35 -0.04 1.87 2.33 2cp3A17 LYS 20 HB3 -0.04 0.02 0.07 -0.04 1.79 1.81 2cp3A17 LYS 20 HG2 -0.03 0.06 0.10 -0.04 1.46 1.55 2cp3A17 LYS 20 HG3 -0.02 -0.13 0.15 -0.04 1.46 1.42 2cp3A17 LYS 20 HD2 -0.01 -0.09 0.13 -0.04 1.69 1.69 2cp3A17 LYS 20 HD3 -0.01 0.11 0.14 -0.04 1.68 1.87 2cp3A17 LYS 20 HE2 -0.01 0.12 0.09 -0.04 2.99 3.14 2cp3A17 LYS 20 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 2cp3A17 THR 21 H -0.03 0.17 0.37 -0.55 8.28 8.24 2cp3A17 THR 21 HA -0.02 0.23 0.84 -0.75 4.39 4.67 2cp3A17 THR 21 HB -0.02 0.02 0.02 -0.04 4.32 4.29 2cp3A17 THR 21 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 2cp3A17 GLY 22 H -0.03 0.76 0.41 -0.55 8.43 9.03 2cp3A17 GLY 22 HA2 -0.04 0.10 0.82 -0.51 4.01 4.38 2cp3A17 GLY 22 HA3 -0.04 -0.02 0.02 -0.51 4.01 3.46 2cp3A17 VAL 23 H -0.02 0.46 0.27 -0.55 8.24 8.40 2cp3A17 VAL 23 HA -0.02 0.25 0.54 -0.75 4.13 4.15 2cp3A17 VAL 23 HB -0.00 0.04 0.02 -0.04 2.12 2.14 2cp3A17 VAL 23 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 2cp3A17 VAL 23 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 2cp3A17 VAL 24 H -0.03 0.31 0.34 -0.55 8.24 8.31 2cp3A17 VAL 24 HA -0.08 0.18 0.66 -0.75 4.13 4.14 2cp3A17 VAL 24 HB -0.04 -0.15 0.25 -0.04 2.12 2.14 2cp3A17 VAL 24 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 2cp3A17 VAL 24 HG23 -0.03 0.03 0.07 -0.04 0.95 0.98 2cp3A17 ARG 25 H -0.23 0.84 0.51 -0.55 8.46 9.03 2cp3A17 ARG 25 HA -0.12 0.18 0.89 -0.75 4.34 4.54 2cp3A17 ARG 25 HB2 -0.63 0.00 0.04 -0.04 1.90 1.27 2cp3A17 ARG 25 HB3 -0.92 -0.03 -0.07 -0.04 1.80 0.74 2cp3A17 ARG 25 HG2 -0.04 -0.00 -0.15 -0.04 1.67 1.43 2cp3A17 ARG 25 HG3 0.08 0.06 -0.04 -0.04 1.67 1.72 2cp3A17 ARG 25 HD2 0.09 -0.04 0.02 -0.04 3.22 3.25 2cp3A17 ARG 25 HD3 0.01 0.00 0.05 -0.04 3.22 3.24 2cp3A17 TYR 26 H -0.24 0.26 0.33 -0.55 8.29 8.09 2cp3A17 TYR 26 HA -0.09 0.26 0.92 -0.75 4.56 4.90 2cp3A17 TYR 26 HB2 -0.42 0.01 -0.06 -0.04 3.06 2.55 2cp3A17 TYR 26 HB3 0.05 -0.15 -0.02 -0.04 2.98 2.82 2cp3A17 TYR 26 HD2 0.10 0.04 -0.14 -0.04 7.15 7.11 2cp3A17 TYR 26 HE2 0.03 0.06 -0.12 -0.04 6.85 6.78 2cp3A17 VAL 27 H -0.51 0.28 0.09 -0.55 8.24 7.54 2cp3A17 VAL 27 HA -0.02 0.19 0.77 -0.75 4.13 4.33 2cp3A17 VAL 27 HB -0.11 0.00 -0.02 -0.04 2.12 1.95 2cp3A17 VAL 27 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 2cp3A17 VAL 27 HG23 -0.05 0.01 -0.48 -0.04 0.95 0.38 2cp3A17 GLY 28 H 0.01 0.55 0.20 -0.55 8.43 8.64 2cp3A17 GLY 28 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 2cp3A17 GLY 28 HA3 -0.09 0.20 0.78 -0.51 4.01 4.39 2cp3A17 GLU 29 H 0.00 0.14 0.17 -0.55 8.60 8.36 2cp3A17 GLU 29 HA 0.08 0.22 0.83 -0.75 4.29 4.67 2cp3A17 GLU 29 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 2cp3A17 GLU 29 HB3 0.01 0.12 0.08 -0.04 1.99 2.16 2cp3A17 GLU 29 HG2 0.03 -0.07 -0.22 -0.04 2.34 2.03 2cp3A17 GLU 29 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 2cp3A17 THR 30 H 0.00 0.37 0.33 -0.55 8.28 8.44 2cp3A17 THR 30 HA -0.22 0.20 0.78 -0.75 4.39 4.39 2cp3A17 THR 30 HB -1.56 -0.34 0.17 -0.04 4.32 2.54 2cp3A17 THR 30 HG23 -0.58 0.02 -0.10 -0.04 1.22 0.51 2cp3A17 ASP 31 H -0.43 0.02 0.15 -0.55 8.40 7.59 2cp3A17 ASP 31 HA -0.08 0.26 0.82 -0.75 4.63 4.87 2cp3A17 ASP 31 HB2 0.05 -0.00 0.01 -0.04 2.71 2.72 2cp3A17 ASP 31 HB3 0.05 0.02 -0.05 -0.04 2.70 2.68 2cp3A17 PHE 32 H -0.63 -0.09 0.10 -0.55 8.34 7.16 2cp3A17 PHE 32 HA -0.05 0.19 0.56 -0.75 4.62 4.57 2cp3A17 PHE 32 HB2 -0.14 0.04 -0.02 -0.04 3.15 2.99 2cp3A17 PHE 32 HB3 -0.11 0.04 0.03 -0.04 3.06 2.99 2cp3A17 PHE 32 HD2 -0.26 0.08 -0.10 -0.04 7.28 6.96 2cp3A17 PHE 32 HE2 -0.97 0.05 -0.05 -0.04 7.38 6.37 2cp3A17 PHE 32 HZ -1.03 0.01 -0.09 -0.04 7.32 6.17 2cp3A17 ALA 33 H -1.21 -0.03 -0.10 -0.55 8.40 6.50 2cp3A17 ALA 33 HA 0.10 0.22 0.86 -0.75 4.34 4.76 2cp3A17 ALA 33 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 2cp3A17 LYS 34 H 0.11 0.18 0.03 -0.55 8.42 8.19 2cp3A17 LYS 34 HA 0.05 0.09 0.43 -0.75 4.32 4.12 2cp3A17 LYS 34 HB2 0.07 0.00 0.14 -0.04 1.87 2.04 2cp3A17 LYS 34 HB3 0.06 -0.00 0.02 -0.04 1.79 1.83 2cp3A17 LYS 34 HG2 0.03 0.00 0.00 -0.04 1.46 1.45 2cp3A17 LYS 34 HG3 0.03 -0.00 0.01 -0.04 1.46 1.45 2cp3A17 LYS 34 HD2 0.01 0.04 -0.16 -0.04 1.69 1.53 2cp3A17 LYS 34 HD3 0.03 0.01 -0.05 -0.04 1.68 1.62 2cp3A17 LYS 34 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2cp3A17 LYS 34 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 2cp3A17 GLY 35 H 0.09 0.20 0.27 -0.55 8.43 8.45 2cp3A17 GLY 35 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 2cp3A17 GLY 35 HA3 0.04 0.19 0.69 -0.51 4.01 4.41 2cp3A17 GLU 36 H -0.02 0.16 0.10 -0.55 8.60 8.29 2cp3A17 GLU 36 HA 0.08 0.18 0.55 -0.75 4.29 4.34 2cp3A17 GLU 36 HB2 -0.01 -0.03 0.19 -0.04 2.09 2.20 2cp3A17 GLU 36 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 2cp3A17 GLU 36 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 2cp3A17 GLU 36 HG3 0.02 -0.03 -0.21 -0.04 2.34 2.08 2cp3A17 TRP 37 H 0.34 0.32 0.25 -0.55 7.97 8.33 2cp3A17 TRP 37 HA 0.02 -0.05 0.55 -0.75 4.62 4.38 2cp3A17 TRP 37 HB2 -0.02 0.04 -0.03 -0.04 3.23 3.18 2cp3A17 TRP 37 HB3 0.12 -0.05 -0.09 -0.04 3.23 3.17 2cp3A17 TRP 37 HD1 -0.12 0.22 -0.17 -0.04 7.22 7.11 2cp3A17 TRP 37 HE1 -0.03 0.02 -0.44 -0.04 10.20 9.71 2cp3A17 TRP 37 HE3 0.16 -0.03 -0.46 -0.04 7.59 7.23 2cp3A17 TRP 37 HZ2 0.10 0.02 -0.10 -0.04 7.44 7.42 2cp3A17 TRP 37 HZ3 0.12 0.16 -0.15 -0.04 7.13 7.21 2cp3A17 TRP 37 HH2 0.10 0.04 -0.05 -0.04 7.19 7.23 2cp3A17 CYS 38 H 0.42 0.37 0.08 -0.55 8.50 8.83 2cp3A17 CYS 38 HA 0.19 0.12 0.61 -0.75 4.58 4.75 2cp3A17 CYS 38 HB2 0.05 0.04 -0.15 -0.04 2.97 2.86 2cp3A17 CYS 38 HB3 0.04 0.00 -0.09 -0.04 2.97 2.89 2cp3A17 GLY 39 H 0.15 0.34 0.19 -0.55 8.43 8.57 2cp3A17 GLY 39 HA2 0.01 0.33 0.99 -0.51 4.01 4.84 2cp3A17 GLY 39 HA3 -0.14 -0.06 0.35 -0.51 4.01 3.65 2cp3A17 VAL 40 H -0.05 0.68 0.35 -0.55 8.24 8.67 2cp3A17 VAL 40 HA -0.07 0.18 0.84 -0.75 4.13 4.32 2cp3A17 VAL 40 HB -0.02 -0.06 -0.02 -0.04 2.12 1.98 2cp3A17 VAL 40 HG13 -0.03 0.01 -0.44 -0.04 0.97 0.47 2cp3A17 VAL 40 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.69 2cp3A17 GLU 41 H -0.04 0.93 0.24 -0.55 8.60 9.18 2cp3A17 GLU 41 HA 0.03 0.12 0.74 -0.75 4.29 4.42 2cp3A17 GLU 41 HB2 0.09 -0.05 0.06 -0.04 2.09 2.15 2cp3A17 GLU 41 HB3 0.04 -0.08 0.16 -0.04 1.99 2.06 2cp3A17 GLU 41 HG2 0.13 0.08 -0.00 -0.04 2.34 2.50 2cp3A17 GLU 41 HG3 0.23 0.09 0.11 -0.04 2.34 2.73 2cp3A17 LEU 42 H -0.13 0.13 -0.02 -0.55 8.37 7.81 2cp3A17 LEU 42 HA -0.12 0.20 0.86 -0.75 4.35 4.54 2cp3A17 LEU 42 HB2 -0.28 0.05 0.01 -0.04 1.64 1.38 2cp3A17 LEU 42 HB3 -0.20 -0.04 0.07 -0.04 1.64 1.43 2cp3A17 LEU 42 HG -0.09 -0.05 -0.29 -0.04 1.64 1.17 2cp3A17 LEU 42 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.64 2cp3A17 LEU 42 HD23 -0.07 0.04 -0.47 -0.04 0.89 0.36 2cp3A17 ASP 43 H -0.15 0.22 0.24 -0.55 8.40 8.17 2cp3A17 ASP 43 HA -0.06 0.12 0.52 -0.75 4.63 4.45 2cp3A17 ASP 43 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.73 2cp3A17 ASP 43 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 2cp3A17 GLU 44 H -0.22 0.00 0.00 -0.55 8.60 7.84 2cp3A17 GLU 44 HA -0.06 0.25 0.84 -0.75 4.29 4.56 2cp3A17 GLU 44 HB2 -0.08 -0.08 0.06 -0.04 2.09 1.95 2cp3A17 GLU 44 HB3 -0.05 0.07 -0.11 -0.04 1.99 1.85 2cp3A17 GLU 44 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 2cp3A17 GLU 44 HG3 -0.01 -0.01 -0.13 -0.04 2.34 2.15 2cp3A17 PRO 45 HA -0.01 0.24 0.41 -0.51 4.44 4.57 2cp3A17 PRO 45 HB2 0.04 -0.02 0.25 -0.04 2.28 2.51 2cp3A17 PRO 45 HB3 0.10 0.04 0.13 -0.04 2.02 2.24 2cp3A17 PRO 45 HG2 0.09 -0.01 0.11 -0.04 2.03 2.18 2cp3A17 PRO 45 HG3 0.25 0.09 0.09 -0.04 2.03 2.42 2cp3A17 PRO 45 HD2 0.03 0.05 0.16 -0.04 3.68 3.88 2cp3A17 PRO 45 HD3 0.12 0.20 0.24 -0.04 3.65 4.17 2cp3A17 LEU 46 H -0.14 0.39 0.42 -0.55 8.37 8.49 2cp3A17 LEU 46 HA -0.03 0.17 0.80 -0.75 4.35 4.54 2cp3A17 LEU 46 HB2 -0.08 -0.02 0.08 -0.04 1.64 1.57 2cp3A17 LEU 46 HB3 -0.04 -0.06 0.17 -0.04 1.64 1.67 2cp3A17 LEU 46 HG -0.07 -0.06 -1.01 -0.04 1.64 0.46 2cp3A17 LEU 46 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.73 2cp3A17 LEU 46 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.78 2cp3A17 GLY 47 H -0.02 0.21 0.08 -0.55 8.43 8.15 2cp3A17 GLY 47 HA2 -0.01 0.20 0.90 -0.51 4.01 4.59 2cp3A17 GLY 47 HA3 -0.01 -0.02 0.16 -0.51 4.01 3.62 2cp3A17 LYS 48 H 0.01 0.08 0.23 -0.55 8.42 8.19 2cp3A17 LYS 48 HA 0.02 0.25 0.94 -0.75 4.32 4.77 2cp3A17 LYS 48 HB2 0.03 -0.05 0.19 -0.04 1.87 2.00 2cp3A17 LYS 48 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 2cp3A17 LYS 48 HG2 0.02 0.09 -0.01 -0.04 1.46 1.52 2cp3A17 LYS 48 HG3 0.02 0.01 -0.03 -0.04 1.46 1.43 2cp3A17 LYS 48 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 2cp3A17 LYS 48 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2cp3A17 LYS 48 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2cp3A17 LYS 48 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 2cp3A17 ASN 49 H 0.02 0.12 0.31 -0.55 8.53 8.43 2cp3A17 ASN 49 HA 0.01 0.26 0.94 -0.75 4.76 5.21 2cp3A17 ASN 49 HB2 0.07 -0.01 0.15 -0.04 2.88 3.05 2cp3A17 ASN 49 HB3 0.03 -0.10 0.25 -0.04 2.79 2.93 2cp3A17 ASN 49 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 2cp3A17 ASN 49 HD22 0.00 -0.04 0.05 -0.04 7.74 7.71 2cp3A17 ASP 50 H -0.03 0.16 0.12 -0.55 8.40 8.10 2cp3A17 ASP 50 HA -0.02 0.15 0.81 -0.75 4.63 4.82 2cp3A17 ASP 50 HB2 -0.06 0.51 0.06 -0.04 2.71 3.18 2cp3A17 ASP 50 HB3 -0.02 -0.21 -0.02 -0.04 2.70 2.41 2cp3A17 GLY 51 H -0.16 0.07 -0.29 -0.55 8.43 7.51 2cp3A17 GLY 51 HA2 -0.61 -0.02 0.15 -0.51 4.01 3.02 2cp3A17 GLY 51 HA3 -1.51 0.37 0.68 -0.51 4.01 3.04 2cp3A17 ALA 52 H 0.12 0.01 0.04 -0.55 8.40 8.02 2cp3A17 ALA 52 HA 0.12 0.36 0.91 -0.75 4.34 4.98 2cp3A17 ALA 52 HB3 -0.05 -0.02 -0.30 -0.04 1.41 1.01 2cp3A17 VAL 53 H 0.02 0.75 0.19 -0.55 8.24 8.65 2cp3A17 VAL 53 HA -0.20 0.13 0.86 -0.75 4.13 4.17 2cp3A17 VAL 53 HB -0.32 0.03 0.06 -0.04 2.12 1.84 2cp3A17 VAL 53 HG13 -1.31 0.00 -0.04 -0.04 0.97 -0.42 2cp3A17 VAL 53 HG23 -0.78 0.07 -0.32 -0.04 0.95 -0.12 2cp3A17 ALA 54 H -0.18 0.20 0.12 -0.55 8.40 7.99 2cp3A17 ALA 54 HA -0.10 0.07 0.31 -0.75 4.34 3.87 2cp3A17 ALA 54 HB3 -0.09 0.03 0.01 -0.04 1.41 1.31 2cp3A17 GLY 55 H -0.08 -0.03 -0.36 -0.55 8.43 7.42 2cp3A17 GLY 55 HA2 -0.06 -0.01 0.17 -0.51 4.01 3.60 2cp3A17 GLY 55 HA3 -0.06 0.16 0.48 -0.51 4.01 4.09 2cp3A17 THR 56 H -0.09 -0.04 -0.43 -0.55 8.28 7.18 2cp3A17 THR 56 HA -0.16 0.20 0.81 -0.75 4.39 4.49 2cp3A17 THR 56 HB -0.17 0.01 0.12 -0.04 4.32 4.24 2cp3A17 THR 56 HG23 -0.45 -0.00 -0.11 -0.04 1.22 0.61 2cp3A17 ARG 57 H -0.16 0.23 0.01 -0.55 8.46 7.98 2cp3A17 ARG 57 HA -0.08 0.12 0.83 -0.75 4.34 4.46 2cp3A17 ARG 57 HB2 -0.10 -0.09 -0.12 -0.04 1.90 1.54 2cp3A17 ARG 57 HB3 -0.11 0.01 0.02 -0.04 1.80 1.69 2cp3A17 ARG 57 HG2 -0.11 -0.03 -0.51 -0.04 1.67 0.98 2cp3A17 ARG 57 HG3 -0.22 0.21 -0.27 -0.04 1.67 1.35 2cp3A17 ARG 57 HD2 -0.17 0.22 -0.08 -0.04 3.22 3.15 2cp3A17 ARG 57 HD3 -0.11 -0.13 -0.18 -0.04 3.22 2.77 2cp3A17 TYR 58 H 0.13 0.42 0.30 -0.55 8.29 8.59 2cp3A17 TYR 58 HA -0.03 0.14 0.67 -0.75 4.56 4.58 2cp3A17 TYR 58 HB2 -0.41 -0.05 0.13 -0.04 3.06 2.69 2cp3A17 TYR 58 HB3 -0.54 0.01 0.00 -0.04 2.98 2.41 2cp3A17 TYR 58 HD2 0.01 0.07 0.03 -0.04 7.15 7.22 2cp3A17 TYR 58 HE2 -0.01 -0.03 0.00 -0.04 6.85 6.77 2cp3A17 PHE 59 H -0.09 0.16 0.15 -0.55 8.34 8.00 2cp3A17 PHE 59 HA 0.11 0.17 0.94 -0.75 4.62 5.08 2cp3A17 PHE 59 HB2 0.12 0.11 -0.02 -0.04 3.15 3.33 2cp3A17 PHE 59 HB3 0.24 -0.01 -0.08 -0.04 3.06 3.17 2cp3A17 PHE 59 HD2 -0.06 0.08 -0.15 -0.04 7.28 7.11 2cp3A17 PHE 59 HE2 -0.06 0.02 -0.13 -0.04 7.38 7.16 2cp3A17 PHE 59 HZ -0.40 -0.09 -0.19 -0.04 7.32 6.60 2cp3A17 GLN 60 H 0.13 0.12 0.10 -0.55 8.47 8.27 2cp3A17 GLN 60 HA -0.06 0.04 0.40 -0.75 4.36 3.99 2cp3A17 GLN 60 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 2cp3A17 GLN 60 HB3 0.06 -0.00 0.08 -0.04 2.02 2.11 2cp3A17 GLN 60 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.30 2cp3A17 GLN 60 HG3 0.00 0.03 -0.21 -0.04 2.39 2.18 2cp3A17 GLN 60 HE21 -0.04 0.03 -0.10 -0.04 6.97 6.82 2cp3A17 GLN 60 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 2cp3A17 CYS 61 H -0.06 0.19 0.20 -0.55 8.50 8.28 2cp3A17 CYS 61 HA 0.06 0.05 0.47 -0.75 4.58 4.41 2cp3A17 CYS 61 HB2 -0.05 0.08 -0.31 -0.04 2.97 2.65 2cp3A17 CYS 61 HB3 0.13 0.04 -0.16 -0.04 2.97 2.94 2cp3A17 PRO 62 HA -0.12 0.03 0.34 -0.51 4.44 4.19 2cp3A17 PRO 62 HB2 -0.74 0.08 -0.09 -0.04 2.28 1.49 2cp3A17 PRO 62 HB3 -0.38 0.02 0.11 -0.04 2.02 1.72 2cp3A17 PRO 62 HG2 -0.38 0.08 0.05 -0.04 2.03 1.74 2cp3A17 PRO 62 HG3 -0.18 0.01 0.06 -0.04 2.03 1.88 2cp3A17 PRO 62 HD2 0.08 0.16 0.15 -0.04 3.68 4.02 2cp3A17 PRO 62 HD3 -0.00 0.11 0.15 -0.04 3.65 3.86 2cp3A17 PRO 63 HA 0.01 -0.02 0.40 -0.51 4.44 4.31 2cp3A17 PRO 63 HB2 0.01 0.05 -0.06 -0.04 2.28 2.24 2cp3A17 PRO 63 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 2cp3A17 PRO 63 HG2 -0.06 0.06 0.08 -0.04 2.03 2.07 2cp3A17 PRO 63 HG3 -0.05 0.04 0.07 -0.04 2.03 2.04 2cp3A17 PRO 63 HD2 -0.19 0.11 0.19 -0.04 3.68 3.75 2cp3A17 PRO 63 HD3 -0.09 0.12 0.17 -0.04 3.65 3.81 2cp3A17 LYS 64 H 0.06 0.08 -0.10 -0.55 8.42 7.91 2cp3A17 LYS 64 HA 0.07 0.00 0.03 -0.75 4.32 3.67 2cp3A17 LYS 64 HB2 0.14 0.15 -0.48 -0.04 1.87 1.64 2cp3A17 LYS 64 HB3 0.12 -0.14 0.20 -0.04 1.79 1.93 2cp3A17 LYS 64 HG2 0.05 0.03 -0.03 -0.04 1.46 1.46 2cp3A17 LYS 64 HG3 0.04 0.11 -0.13 -0.04 1.46 1.43 2cp3A17 LYS 64 HD2 0.05 -0.04 -0.25 -0.04 1.69 1.41 2cp3A17 LYS 64 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 2cp3A17 LYS 64 HE2 0.03 -0.05 -0.16 -0.04 2.99 2.77 2cp3A17 LYS 64 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 2cp3A17 PHE 65 H 0.21 0.22 -0.38 -0.55 8.34 7.84 2cp3A17 PHE 65 HA 0.01 0.18 0.78 -0.75 4.62 4.84 2cp3A17 PHE 65 HB2 0.00 0.11 -0.32 -0.04 3.15 2.90 2cp3A17 PHE 65 HB3 0.03 -0.06 0.12 -0.04 3.06 3.10 2cp3A17 PHE 65 HD2 0.01 -0.02 -0.41 -0.04 7.28 6.81 2cp3A17 PHE 65 HE2 0.01 -0.09 -0.03 -0.04 7.38 7.22 2cp3A17 PHE 65 HZ 0.00 0.03 0.05 -0.04 7.32 7.37 2cp3A17 GLY 66 H 0.05 0.21 -0.10 -0.55 8.43 8.04 2cp3A17 GLY 66 HA2 0.09 0.20 0.62 -0.51 4.01 4.41 2cp3A17 GLY 66 HA3 0.02 -0.09 0.10 -0.51 4.01 3.53 2cp3A17 LEU 67 H -0.06 0.83 0.23 -0.55 8.37 8.83 2cp3A17 LEU 67 HA -0.04 0.03 1.03 -0.75 4.35 4.61 2cp3A17 LEU 67 HB2 -0.02 0.01 0.01 -0.04 1.64 1.60 2cp3A17 LEU 67 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 2cp3A17 LEU 67 HG 0.08 0.04 -0.16 -0.04 1.64 1.56 2cp3A17 LEU 67 HD13 0.04 -0.02 0.15 -0.04 0.93 1.06 2cp3A17 LEU 67 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 2cp3A17 PHE 68 H 0.15 0.16 0.17 -0.55 8.34 8.27 2cp3A17 PHE 68 HA 0.21 0.20 0.95 -0.75 4.62 5.23 2cp3A17 PHE 68 HB2 0.04 -0.01 0.12 -0.04 3.15 3.25 2cp3A17 PHE 68 HB3 0.11 0.01 -0.09 -0.04 3.06 3.05 2cp3A17 PHE 68 HD2 0.10 0.03 -0.16 -0.04 7.28 7.21 2cp3A17 PHE 68 HE2 0.09 -0.02 -0.25 -0.04 7.38 7.16 2cp3A17 PHE 68 HZ 0.12 0.11 -0.33 -0.04 7.32 7.18 2cp3A17 ALA 69 H 0.42 0.62 0.26 -0.55 8.40 9.16 2cp3A17 ALA 69 HA 0.44 0.13 0.73 -0.75 4.34 4.88 2cp3A17 ALA 69 HB3 0.08 0.01 -0.10 -0.04 1.41 1.36 2cp3A17 PRO 70 HA -0.82 0.02 0.36 -0.51 4.44 3.48 2cp3A17 PRO 70 HB2 -1.23 -0.07 -0.03 -0.04 2.28 0.91 2cp3A17 PRO 70 HB3 -0.81 0.04 0.06 -0.04 2.02 1.27 2cp3A17 PRO 70 HG2 -0.48 0.08 0.05 -0.04 2.03 1.65 2cp3A17 PRO 70 HG3 -1.35 0.05 0.03 -0.04 2.03 0.72 2cp3A17 PRO 70 HD2 -0.23 0.15 0.18 -0.04 3.68 3.74 2cp3A17 PRO 70 HD3 -0.22 0.15 0.18 -0.04 3.65 3.72 2cp3A17 ILE 71 H -0.27 0.42 0.28 -0.55 8.25 8.13 2cp3A17 ILE 71 HA -0.08 0.11 0.36 -0.75 4.18 3.82 2cp3A17 ILE 71 HB -0.04 0.17 0.08 -0.04 1.89 2.06 2cp3A17 ILE 71 HG12 -0.02 0.02 -0.16 -0.04 1.49 1.30 2cp3A17 ILE 71 HG13 -0.03 0.01 0.00 -0.04 1.21 1.15 2cp3A17 ILE 71 HG23 -0.01 -0.05 0.11 -0.04 0.93 0.94 2cp3A17 ILE 71 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.74 2cp3A17 HIS 72 H -0.13 0.07 -0.07 -0.55 8.41 7.73 2cp3A17 HIS 72 HA -0.06 0.14 0.40 -0.75 4.63 4.36 2cp3A17 HIS 72 HB2 -0.07 0.05 0.08 -0.04 3.26 3.29 2cp3A17 HIS 72 HB3 -0.08 -0.01 0.10 -0.04 3.20 3.17 2cp3A17 HIS 72 HD2 -0.19 -0.03 0.06 -0.04 6.97 6.77 2cp3A17 HIS 72 HE1 -0.14 0.03 -0.04 -0.04 7.75 7.55 2cp3A17 LYS 73 H -0.53 0.10 -0.93 -0.55 8.42 6.50 2cp3A17 LYS 73 HA -0.10 0.14 0.62 -0.75 4.32 4.22 2cp3A17 LYS 73 HB2 -0.32 0.12 0.00 -0.04 1.87 1.63 2cp3A17 LYS 73 HB3 -0.13 -0.05 0.16 -0.04 1.79 1.73 2cp3A17 LYS 73 HG2 -0.75 -0.11 -0.14 -0.04 1.46 0.42 2cp3A17 LYS 73 HG3 -0.23 -0.02 0.01 -0.04 1.46 1.18 2cp3A17 LYS 73 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.62 2cp3A17 LYS 73 HD3 -0.01 0.11 -0.09 -0.04 1.68 1.64 2cp3A17 LYS 73 HE2 0.19 -0.01 -0.08 -0.04 2.99 3.06 2cp3A17 LYS 73 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 2cp3A17 VAL 74 H -0.09 0.33 -0.57 -0.55 8.24 7.35 2cp3A17 VAL 74 HA -0.04 0.15 0.92 -0.75 4.13 4.41 2cp3A17 VAL 74 HB -0.04 0.06 0.06 -0.04 2.12 2.16 2cp3A17 VAL 74 HG13 -0.02 -0.04 -0.15 -0.04 0.97 0.71 2cp3A17 VAL 74 HG23 -0.05 -0.04 -0.22 -0.04 0.95 0.59 2cp3A17 ILE 75 H -0.02 0.35 0.20 -0.55 8.25 8.23 2cp3A17 ILE 75 HA -0.02 0.20 0.95 -0.75 4.18 4.56 2cp3A17 ILE 75 HB -0.01 -0.07 0.07 -0.04 1.89 1.83 2cp3A17 ILE 75 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.33 2cp3A17 ILE 75 HG13 -0.02 -0.01 -0.32 -0.04 1.21 0.82 2cp3A17 ILE 75 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.83 2cp3A17 ILE 75 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 2cp3A17 ARG 76 H -0.01 0.20 0.14 -0.55 8.46 8.24 2cp3A17 ARG 76 HA -0.01 0.18 0.89 -0.75 4.34 4.65 2cp3A17 ARG 76 HB2 -0.01 0.00 0.07 -0.04 1.90 1.92 2cp3A17 ARG 76 HB3 -0.01 0.00 0.05 -0.04 1.80 1.81 2cp3A17 ARG 76 HG2 -0.01 -0.00 -0.06 -0.04 1.67 1.55 2cp3A17 ARG 76 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.65 2cp3A17 ARG 76 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.05 2cp3A17 ARG 76 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 2cp3A17 ILE 77 H -0.01 0.41 0.14 -0.55 8.25 8.24 2cp3A17 ILE 77 HA -0.01 0.12 0.78 -0.75 4.18 4.32 2cp3A17 ILE 77 HB -0.01 0.00 -0.06 -0.04 1.89 1.79 2cp3A17 ILE 77 HG12 -0.01 -0.06 -0.21 -0.04 1.49 1.17 2cp3A17 ILE 77 HG13 -0.01 0.08 0.05 -0.04 1.21 1.28 2cp3A17 ILE 77 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.64 2cp3A17 ILE 77 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.69 2cp3A17 GLY 78 H -0.01 0.20 -0.01 -0.55 8.43 8.07 2cp3A17 GLY 78 HA2 -0.01 0.19 0.94 -0.51 4.01 4.62 2cp3A17 GLY 78 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 2cp3A17 SER 79 H -0.00 0.25 -0.05 -0.55 8.46 8.11 2cp3A17 SER 79 HA -0.00 0.17 0.91 -0.75 4.49 4.81 2cp3A17 SER 79 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 2cp3A17 SER 79 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 2cp3A17 GLY 80 H -0.00 0.29 0.12 -0.55 8.43 8.30 2cp3A17 GLY 80 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2cp3A17 GLY 80 HA3 -0.00 0.09 0.44 -0.51 4.01 4.03 2cp3A17 PRO 81 HA 0.00 0.02 0.37 -0.51 4.44 4.32 2cp3A17 PRO 81 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2cp3A17 PRO 81 HB3 0.00 0.02 0.16 -0.04 2.02 2.17 2cp3A17 PRO 81 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2cp3A17 PRO 81 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2cp3A17 PRO 81 HD2 0.00 0.12 0.17 -0.04 3.68 3.94 2cp3A17 PRO 81 HD3 -0.00 0.11 0.21 -0.04 3.65 3.93 2cp3A17 SER 82 H 0.00 0.13 0.19 -0.55 8.46 8.24 2cp3A17 SER 82 HA 0.00 0.21 0.84 -0.75 4.49 4.79 2cp3A17 SER 82 HB2 0.00 0.04 -0.06 -0.04 3.95 3.88 2cp3A17 SER 82 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 2cp3A17 SER 83 H 0.00 0.08 0.04 -0.55 8.46 8.04 2cp3A17 SER 83 HA 0.00 0.15 0.61 -0.75 4.49 4.50 2cp3A17 SER 83 HB2 0.00 -0.15 0.06 -0.04 3.95 3.83 2cp3A17 SER 83 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2cp3A17 GLY 84 H 0.00 0.09 0.07 -0.55 8.43 8.05 2cp3A17 GLY 84 HA2 0.00 0.06 0.18 -0.51 4.01 3.74 2cp3A17 GLY 84 HA3 0.00 0.29 0.79 -0.51 4.01 4.58