============================================================================= 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 -1.294 -6.534 5.876 -99.200 -91.000 PHE 32 1.000 -7.473 -8.360 -2.136 -99.200 -91.000 TRP 37 1.040 -2.084 -8.952 -3.847 -99.200 -91.000 TRP6 37 1.020 -3.185 -7.609 -5.444 -99.200 -91.000 TYR 58 0.840 -5.754 -7.812 5.352 -99.200 -91.000 PHE 59 1.000 -3.169 -1.032 5.888 -99.200 -91.000 PHE 65 1.000 -5.535 9.961 4.287 -99.200 -91.000 PHE 68 1.000 -5.285 -3.354 1.234 -99.200 -91.000 HIS 72 0.900 2.930 -7.992 -9.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cp3A13 GLY 1 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 2cp3A13 GLY 1 HA3 -0.01 -0.06 0.14 -0.51 4.01 3.57 2cp3A13 SER 2 H -0.01 0.11 -0.07 -0.55 8.46 7.95 2cp3A13 SER 2 HA -0.01 0.03 0.45 -0.75 4.49 4.21 2cp3A13 SER 2 HB2 -0.01 0.16 -0.38 -0.04 3.95 3.68 2cp3A13 SER 2 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 2cp3A13 SER 3 H -0.01 0.20 0.04 -0.55 8.46 8.15 2cp3A13 SER 3 HA -0.01 0.23 0.88 -0.75 4.49 4.84 2cp3A13 SER 3 HB2 -0.01 0.04 0.23 -0.04 3.95 4.17 2cp3A13 SER 3 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 2cp3A13 GLY 4 H -0.02 0.11 -0.14 -0.55 8.43 7.84 2cp3A13 GLY 4 HA2 -0.02 0.27 0.85 -0.51 4.01 4.61 2cp3A13 GLY 4 HA3 -0.02 0.02 0.35 -0.51 4.01 3.84 2cp3A13 SER 5 H -0.02 0.20 -0.36 -0.55 8.46 7.74 2cp3A13 SER 5 HA -0.02 0.17 0.87 -0.75 4.49 4.76 2cp3A13 SER 5 HB2 -0.02 -0.01 -0.11 -0.04 3.95 3.77 2cp3A13 SER 5 HB3 -0.02 0.02 -0.04 -0.04 3.93 3.85 2cp3A13 SER 6 H -0.02 0.16 -0.01 -0.55 8.46 8.05 2cp3A13 SER 6 HA -0.02 0.21 0.89 -0.75 4.49 4.82 2cp3A13 SER 6 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 2cp3A13 SER 6 HB3 -0.01 0.03 -0.13 -0.04 3.93 3.78 2cp3A13 GLY 7 H -0.02 0.19 -0.06 -0.55 8.43 7.99 2cp3A13 GLY 7 HA2 -0.03 0.04 0.57 -0.51 4.01 4.08 2cp3A13 GLY 7 HA3 -0.03 0.04 0.25 -0.51 4.01 3.76 2cp3A13 LEU 8 H -0.04 0.08 0.13 -0.55 8.37 7.99 2cp3A13 LEU 8 HA -0.03 0.14 0.61 -0.75 4.35 4.32 2cp3A13 LEU 8 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.57 2cp3A13 LEU 8 HB3 -0.03 -0.03 0.08 -0.04 1.64 1.62 2cp3A13 LEU 8 HG -0.03 0.06 -0.16 -0.04 1.64 1.47 2cp3A13 LEU 8 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 2cp3A13 LEU 8 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2cp3A13 ARG 9 H -0.02 0.07 0.08 -0.55 8.46 8.03 2cp3A13 ARG 9 HA -0.03 0.20 0.75 -0.75 4.34 4.51 2cp3A13 ARG 9 HB2 -0.02 -0.02 -0.00 -0.04 1.90 1.82 2cp3A13 ARG 9 HB3 -0.02 0.03 0.10 -0.04 1.80 1.87 2cp3A13 ARG 9 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.59 2cp3A13 ARG 9 HG3 -0.02 -0.03 -0.13 -0.04 1.67 1.45 2cp3A13 ARG 9 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 2cp3A13 ARG 9 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2cp3A13 LEU 10 H -0.02 0.13 0.10 -0.55 8.37 8.03 2cp3A13 LEU 10 HA -0.03 0.13 0.59 -0.75 4.35 4.28 2cp3A13 LEU 10 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 2cp3A13 LEU 10 HB3 -0.01 0.06 0.03 -0.04 1.64 1.68 2cp3A13 LEU 10 HG -0.04 -0.07 -0.07 -0.04 1.64 1.42 2cp3A13 LEU 10 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2cp3A13 LEU 10 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.70 2cp3A13 GLY 11 H -0.02 0.46 0.22 -0.55 8.43 8.53 2cp3A13 GLY 11 HA2 -0.01 0.06 0.35 -0.51 4.01 3.91 2cp3A13 GLY 11 HA3 -0.01 0.05 0.44 -0.51 4.01 3.99 2cp3A13 ASP 12 H -0.02 0.14 0.02 -0.55 8.40 7.99 2cp3A13 ASP 12 HA -0.01 0.23 0.93 -0.75 4.63 5.02 2cp3A13 ASP 12 HB2 -0.02 0.10 -0.17 -0.04 2.71 2.58 2cp3A13 ASP 12 HB3 -0.01 -0.03 -0.15 -0.04 2.70 2.47 2cp3A13 ARG 13 H -0.00 0.18 0.14 -0.55 8.46 8.22 2cp3A13 ARG 13 HA -0.00 0.14 0.62 -0.75 4.34 4.34 2cp3A13 ARG 13 HB2 0.00 0.03 0.11 -0.04 1.90 1.99 2cp3A13 ARG 13 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 2cp3A13 ARG 13 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 2cp3A13 ARG 13 HG3 0.01 0.00 -0.17 -0.04 1.67 1.47 2cp3A13 ARG 13 HD2 0.00 0.02 -0.06 -0.04 3.22 3.15 2cp3A13 ARG 13 HD3 0.01 0.02 -0.09 -0.04 3.22 3.11 2cp3A13 VAL 14 H -0.00 0.79 0.44 -0.55 8.24 8.92 2cp3A13 VAL 14 HA -0.01 0.14 1.01 -0.75 4.13 4.52 2cp3A13 VAL 14 HB -0.01 0.01 -0.09 -0.04 2.12 1.99 2cp3A13 VAL 14 HG13 -0.01 -0.04 -0.34 -0.04 0.97 0.54 2cp3A13 VAL 14 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 2cp3A13 LEU 15 H -0.00 0.93 0.30 -0.55 8.37 9.05 2cp3A13 LEU 15 HA 0.00 0.20 0.92 -0.75 4.35 4.71 2cp3A13 LEU 15 HB2 0.00 0.03 -0.10 -0.04 1.64 1.53 2cp3A13 LEU 15 HB3 -0.00 0.02 0.10 -0.04 1.64 1.73 2cp3A13 LEU 15 HG 0.00 -0.29 -0.27 -0.04 1.64 1.03 2cp3A13 LEU 15 HD13 0.00 0.07 -0.50 -0.04 0.93 0.47 2cp3A13 LEU 15 HD23 0.00 0.05 -0.23 -0.04 0.89 0.66 2cp3A13 VAL 16 H 0.01 0.68 0.27 -0.55 8.24 8.65 2cp3A13 VAL 16 HA 0.00 0.20 0.93 -0.75 4.13 4.51 2cp3A13 VAL 16 HB 0.01 0.02 0.18 -0.04 2.12 2.30 2cp3A13 VAL 16 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2cp3A13 VAL 16 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 2cp3A13 GLY 17 H 0.00 0.34 0.14 -0.55 8.43 8.36 2cp3A13 GLY 17 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 2cp3A13 GLY 17 HA3 0.01 0.16 0.72 -0.51 4.01 4.39 2cp3A13 GLY 18 H 0.00 0.01 -0.74 -0.55 8.43 7.16 2cp3A13 GLY 18 HA2 0.00 0.03 0.14 -0.51 4.01 3.68 2cp3A13 GLY 18 HA3 0.00 0.25 0.82 -0.51 4.01 4.57 2cp3A13 THR 19 H 0.00 -0.05 -0.12 -0.55 8.28 7.57 2cp3A13 THR 19 HA 0.00 0.10 0.38 -0.75 4.39 4.12 2cp3A13 THR 19 HB 0.00 0.22 -0.02 -0.04 4.32 4.49 2cp3A13 THR 19 HG23 0.00 -0.03 -0.20 -0.04 1.22 0.95 2cp3A13 LYS 20 H 0.00 0.16 0.11 -0.55 8.42 8.14 2cp3A13 LYS 20 HA 0.00 0.10 0.64 -0.75 4.32 4.31 2cp3A13 LYS 20 HB2 0.01 0.17 0.31 -0.04 1.87 2.31 2cp3A13 LYS 20 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2cp3A13 LYS 20 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 2cp3A13 LYS 20 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.34 2cp3A13 LYS 20 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2cp3A13 LYS 20 HD3 0.00 0.19 0.18 -0.04 1.68 2.01 2cp3A13 LYS 20 HE2 -0.01 0.03 0.05 -0.04 2.99 3.01 2cp3A13 LYS 20 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2cp3A13 THR 21 H 0.01 0.21 0.26 -0.55 8.28 8.21 2cp3A13 THR 21 HA 0.01 0.13 0.68 -0.75 4.39 4.46 2cp3A13 THR 21 HB 0.01 0.02 -0.04 -0.04 4.32 4.27 2cp3A13 THR 21 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2cp3A13 GLY 22 H 0.01 0.77 0.40 -0.55 8.43 9.07 2cp3A13 GLY 22 HA2 0.03 0.17 0.79 -0.51 4.01 4.49 2cp3A13 GLY 22 HA3 0.03 -0.03 0.01 -0.51 4.01 3.51 2cp3A13 VAL 23 H 0.03 0.48 0.19 -0.55 8.24 8.38 2cp3A13 VAL 23 HA -0.00 0.17 0.78 -0.75 4.13 4.33 2cp3A13 VAL 23 HB 0.01 0.03 0.04 -0.04 2.12 2.16 2cp3A13 VAL 23 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.73 2cp3A13 VAL 23 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 2cp3A13 VAL 24 H -0.02 0.79 0.37 -0.55 8.24 8.83 2cp3A13 VAL 24 HA -0.06 0.07 0.61 -0.75 4.13 4.00 2cp3A13 VAL 24 HB -0.04 -0.20 0.24 -0.04 2.12 2.08 2cp3A13 VAL 24 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.71 2cp3A13 VAL 24 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.89 2cp3A13 ARG 25 H -0.19 0.53 0.50 -0.55 8.46 8.75 2cp3A13 ARG 25 HA -0.08 0.14 0.90 -0.75 4.34 4.55 2cp3A13 ARG 25 HB2 -0.35 0.00 0.10 -0.04 1.90 1.62 2cp3A13 ARG 25 HB3 -0.49 -0.02 -0.05 -0.04 1.80 1.20 2cp3A13 ARG 25 HG2 -0.01 0.00 -0.13 -0.04 1.67 1.50 2cp3A13 ARG 25 HG3 0.10 0.02 -0.03 -0.04 1.67 1.72 2cp3A13 ARG 25 HD2 0.17 0.02 0.00 -0.04 3.22 3.37 2cp3A13 ARG 25 HD3 0.03 -0.03 0.10 -0.04 3.22 3.28 2cp3A13 TYR 26 H -0.29 0.37 0.31 -0.55 8.29 8.13 2cp3A13 TYR 26 HA -0.16 0.24 0.90 -0.75 4.56 4.79 2cp3A13 TYR 26 HB2 -0.87 0.04 -0.11 -0.04 3.06 2.08 2cp3A13 TYR 26 HB3 -0.17 -0.17 0.06 -0.04 2.98 2.66 2cp3A13 TYR 26 HD2 0.12 0.03 -0.09 -0.04 7.15 7.17 2cp3A13 TYR 26 HE2 -0.27 0.07 -0.09 -0.04 6.85 6.51 2cp3A13 VAL 27 H -0.55 0.24 0.00 -0.55 8.24 7.38 2cp3A13 VAL 27 HA -0.18 0.11 0.78 -0.75 4.13 4.09 2cp3A13 VAL 27 HB -0.14 -0.01 -0.00 -0.04 2.12 1.94 2cp3A13 VAL 27 HG13 -0.08 0.05 -0.11 -0.04 0.97 0.79 2cp3A13 VAL 27 HG23 -0.08 0.04 -0.53 -0.04 0.95 0.34 2cp3A13 GLY 28 H -0.23 0.45 0.15 -0.55 8.43 8.26 2cp3A13 GLY 28 HA2 -0.14 0.09 0.37 -0.51 4.01 3.81 2cp3A13 GLY 28 HA3 -0.30 0.03 0.47 -0.51 4.01 3.70 2cp3A13 GLU 29 H -0.10 0.17 0.15 -0.55 8.60 8.27 2cp3A13 GLU 29 HA 0.04 0.06 0.79 -0.75 4.29 4.43 2cp3A13 GLU 29 HB2 -0.02 -0.00 0.02 -0.04 2.09 2.05 2cp3A13 GLU 29 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 2cp3A13 GLU 29 HG2 0.01 0.36 0.12 -0.04 2.34 2.79 2cp3A13 GLU 29 HG3 -0.02 -0.16 -0.13 -0.04 2.34 1.99 2cp3A13 THR 30 H -0.06 0.12 -0.14 -0.55 8.28 7.65 2cp3A13 THR 30 HA -0.23 0.28 0.82 -0.75 4.39 4.50 2cp3A13 THR 30 HB -1.32 -0.27 0.07 -0.04 4.32 2.76 2cp3A13 THR 30 HG23 -0.47 0.05 -0.23 -0.04 1.22 0.52 2cp3A13 ASP 31 H -0.19 0.05 0.16 -0.55 8.40 7.86 2cp3A13 ASP 31 HA -0.08 0.28 0.90 -0.75 4.63 4.98 2cp3A13 ASP 31 HB2 0.11 -0.04 0.07 -0.04 2.71 2.81 2cp3A13 ASP 31 HB3 0.03 0.08 -0.05 -0.04 2.70 2.72 2cp3A13 PHE 32 H -0.21 -0.09 0.14 -0.55 8.34 7.62 2cp3A13 PHE 32 HA -0.08 0.21 0.51 -0.75 4.62 4.50 2cp3A13 PHE 32 HB2 -0.15 0.09 0.01 -0.04 3.15 3.06 2cp3A13 PHE 32 HB3 -0.14 0.03 0.07 -0.04 3.06 2.97 2cp3A13 PHE 32 HD2 -0.27 0.07 -0.08 -0.04 7.28 6.96 2cp3A13 PHE 32 HE2 -0.86 0.06 -0.06 -0.04 7.38 6.49 2cp3A13 PHE 32 HZ -0.94 0.04 -0.11 -0.04 7.32 6.27 2cp3A13 ALA 33 H -1.79 -0.14 -0.06 -0.55 8.40 5.86 2cp3A13 ALA 33 HA -0.09 0.26 0.79 -0.75 4.34 4.55 2cp3A13 ALA 33 HB3 -0.54 -0.01 -0.01 -0.04 1.41 0.82 2cp3A13 LYS 34 H -0.55 -0.30 -0.49 -0.55 8.42 6.53 2cp3A13 LYS 34 HA -0.12 0.30 0.15 -0.75 4.32 3.89 2cp3A13 LYS 34 HB2 -0.00 0.26 -0.22 -0.04 1.87 1.87 2cp3A13 LYS 34 HB3 -0.00 -0.10 0.11 -0.04 1.79 1.75 2cp3A13 LYS 34 HG2 -0.05 0.03 -0.02 -0.04 1.46 1.38 2cp3A13 LYS 34 HG3 -0.09 0.01 -0.47 -0.04 1.46 0.87 2cp3A13 LYS 34 HD2 -0.02 0.05 -0.11 -0.04 1.69 1.58 2cp3A13 LYS 34 HD3 -0.00 0.02 -0.14 -0.04 1.68 1.51 2cp3A13 LYS 34 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2cp3A13 LYS 34 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2cp3A13 GLY 35 H 0.03 0.18 0.11 -0.55 8.43 8.21 2cp3A13 GLY 35 HA2 0.06 0.06 0.37 -0.51 4.01 3.98 2cp3A13 GLY 35 HA3 0.14 0.16 0.72 -0.51 4.01 4.52 2cp3A13 GLU 36 H 0.20 0.28 0.07 -0.55 8.60 8.60 2cp3A13 GLU 36 HA 0.12 0.09 0.61 -0.75 4.29 4.36 2cp3A13 GLU 36 HB2 0.01 -0.06 -0.29 -0.04 2.09 1.71 2cp3A13 GLU 36 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 2cp3A13 GLU 36 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.19 2cp3A13 GLU 36 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 2cp3A13 TRP 37 H 0.29 0.33 0.18 -0.55 7.97 8.22 2cp3A13 TRP 37 HA -0.01 0.03 0.95 -0.75 4.62 4.85 2cp3A13 TRP 37 HB2 0.04 -0.05 -0.19 -0.04 3.23 2.98 2cp3A13 TRP 37 HB3 0.14 0.06 -0.13 -0.04 3.23 3.26 2cp3A13 TRP 37 HD1 -0.10 -0.22 -0.47 -0.04 7.22 6.39 2cp3A13 TRP 37 HE1 -0.09 0.42 -0.12 -0.04 10.20 10.37 2cp3A13 TRP 37 HE3 0.20 -0.01 -0.54 -0.04 7.59 7.21 2cp3A13 TRP 37 HZ2 0.06 0.08 -0.03 -0.04 7.44 7.52 2cp3A13 TRP 37 HZ3 0.17 0.11 -0.05 -0.04 7.13 7.32 2cp3A13 TRP 37 HH2 0.15 0.04 -0.01 -0.04 7.19 7.33 2cp3A13 CYS 38 H 0.32 0.53 0.14 -0.55 8.50 8.94 2cp3A13 CYS 38 HA 0.10 0.11 0.82 -0.75 4.58 4.86 2cp3A13 CYS 38 HB2 0.03 0.03 -0.05 -0.04 2.97 2.93 2cp3A13 CYS 38 HB3 0.02 0.01 -0.09 -0.04 2.97 2.87 2cp3A13 GLY 39 H 0.11 0.43 0.14 -0.55 8.43 8.56 2cp3A13 GLY 39 HA2 0.03 0.28 0.96 -0.51 4.01 4.77 2cp3A13 GLY 39 HA3 -0.10 -0.06 0.31 -0.51 4.01 3.64 2cp3A13 VAL 40 H -0.01 0.59 0.35 -0.55 8.24 8.62 2cp3A13 VAL 40 HA -0.04 0.14 0.84 -0.75 4.13 4.31 2cp3A13 VAL 40 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 2cp3A13 VAL 40 HG13 0.01 0.01 -0.44 -0.04 0.97 0.51 2cp3A13 VAL 40 HG23 0.01 0.02 -0.20 -0.04 0.95 0.73 2cp3A13 GLU 41 H 0.00 0.76 0.25 -0.55 8.60 9.06 2cp3A13 GLU 41 HA 0.12 0.11 0.80 -0.75 4.29 4.57 2cp3A13 GLU 41 HB2 0.13 -0.08 0.02 -0.04 2.09 2.11 2cp3A13 GLU 41 HB3 0.06 -0.00 0.20 -0.04 1.99 2.21 2cp3A13 GLU 41 HG2 0.19 0.22 -0.17 -0.04 2.34 2.53 2cp3A13 GLU 41 HG3 0.16 -0.08 -0.11 -0.04 2.34 2.27 2cp3A13 LEU 42 H 0.11 0.43 0.21 -0.55 8.37 8.57 2cp3A13 LEU 42 HA 0.06 0.07 0.48 -0.75 4.35 4.21 2cp3A13 LEU 42 HB2 0.02 0.10 0.08 -0.04 1.64 1.79 2cp3A13 LEU 42 HB3 0.02 -0.13 0.13 -0.04 1.64 1.62 2cp3A13 LEU 42 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 2cp3A13 LEU 42 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2cp3A13 LEU 42 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.59 2cp3A13 ASP 43 H 0.07 0.16 0.26 -0.55 8.40 8.34 2cp3A13 ASP 43 HA 0.19 0.18 0.75 -0.75 4.63 5.00 2cp3A13 ASP 43 HB2 0.06 -0.03 0.15 -0.04 2.71 2.86 2cp3A13 ASP 43 HB3 0.08 -0.01 0.08 -0.04 2.70 2.81 2cp3A13 GLU 44 H 0.03 -0.03 0.10 -0.55 8.60 8.16 2cp3A13 GLU 44 HA 0.02 0.26 0.88 -0.75 4.29 4.70 2cp3A13 GLU 44 HB2 -0.02 -0.08 0.06 -0.04 2.09 2.01 2cp3A13 GLU 44 HB3 -0.05 0.08 -0.07 -0.04 1.99 1.91 2cp3A13 GLU 44 HG2 0.03 0.02 -0.16 -0.04 2.34 2.18 2cp3A13 GLU 44 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 2cp3A13 PRO 45 HA -0.79 0.27 0.41 -0.51 4.44 3.83 2cp3A13 PRO 45 HB2 -0.15 -0.03 0.25 -0.04 2.28 2.31 2cp3A13 PRO 45 HB3 -0.24 0.09 0.16 -0.04 2.02 1.99 2cp3A13 PRO 45 HG2 -0.06 -0.01 0.12 -0.04 2.03 2.04 2cp3A13 PRO 45 HG3 -0.14 0.10 0.12 -0.04 2.03 2.07 2cp3A13 PRO 45 HD2 -0.07 0.05 0.17 -0.04 3.68 3.78 2cp3A13 PRO 45 HD3 -0.03 0.19 0.25 -0.04 3.65 4.02 2cp3A13 LEU 46 H -0.30 0.31 0.32 -0.55 8.37 8.15 2cp3A13 LEU 46 HA -0.09 0.15 0.63 -0.75 4.35 4.28 2cp3A13 LEU 46 HB2 -0.07 0.00 0.02 -0.04 1.64 1.55 2cp3A13 LEU 46 HB3 -0.05 -0.05 0.15 -0.04 1.64 1.65 2cp3A13 LEU 46 HG -0.09 -0.03 -0.98 -0.04 1.64 0.50 2cp3A13 LEU 46 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2cp3A13 LEU 46 HD23 -0.04 0.03 0.00 -0.04 0.89 0.84 2cp3A13 GLY 47 H -0.17 0.20 -0.13 -0.55 8.43 7.79 2cp3A13 GLY 47 HA2 -0.02 0.16 0.83 -0.51 4.01 4.47 2cp3A13 GLY 47 HA3 -0.04 0.03 -0.02 -0.51 4.01 3.47 2cp3A13 LYS 48 H 0.01 0.13 0.16 -0.55 8.42 8.16 2cp3A13 LYS 48 HA -0.01 0.15 0.53 -0.75 4.32 4.24 2cp3A13 LYS 48 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 2cp3A13 LYS 48 HB3 0.02 0.05 0.12 -0.04 1.79 1.93 2cp3A13 LYS 48 HG2 0.05 -0.07 0.24 -0.04 1.46 1.63 2cp3A13 LYS 48 HG3 0.05 -0.01 -0.05 -0.04 1.46 1.41 2cp3A13 LYS 48 HD2 0.05 0.05 0.06 -0.04 1.69 1.81 2cp3A13 LYS 48 HD3 0.09 -0.01 0.10 -0.04 1.68 1.82 2cp3A13 LYS 48 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2cp3A13 LYS 48 HE3 0.03 0.04 0.04 -0.04 2.99 3.05 2cp3A13 ASN 49 H 0.01 0.23 0.09 -0.55 8.53 8.31 2cp3A13 ASN 49 HA 0.00 0.23 0.81 -0.75 4.76 5.05 2cp3A13 ASN 49 HB2 0.09 -0.02 0.06 -0.04 2.88 2.97 2cp3A13 ASN 49 HB3 0.05 -0.22 0.21 -0.04 2.79 2.79 2cp3A13 ASN 49 HD21 0.05 -0.08 -0.04 -0.04 7.03 6.92 2cp3A13 ASN 49 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 2cp3A13 ASP 50 H -0.02 0.21 0.10 -0.55 8.40 8.14 2cp3A13 ASP 50 HA 0.00 -0.01 0.90 -0.75 4.63 4.77 2cp3A13 ASP 50 HB2 -0.06 0.32 -0.17 -0.04 2.71 2.76 2cp3A13 ASP 50 HB3 0.01 -0.11 -0.25 -0.04 2.70 2.31 2cp3A13 GLY 51 H -0.14 0.17 -0.36 -0.55 8.43 7.56 2cp3A13 GLY 51 HA2 -0.55 -0.04 0.12 -0.51 4.01 3.03 2cp3A13 GLY 51 HA3 -1.56 0.29 0.50 -0.51 4.01 2.73 2cp3A13 ALA 52 H 0.09 0.00 -0.10 -0.55 8.40 7.85 2cp3A13 ALA 52 HA -0.04 0.34 0.86 -0.75 4.34 4.75 2cp3A13 ALA 52 HB3 -0.11 0.03 -0.40 -0.04 1.41 0.89 2cp3A13 VAL 53 H -0.17 0.80 0.12 -0.55 8.24 8.44 2cp3A13 VAL 53 HA -0.16 0.16 0.96 -0.75 4.13 4.33 2cp3A13 VAL 53 HB -0.18 -0.01 0.14 -0.04 2.12 2.02 2cp3A13 VAL 53 HG13 -0.71 0.01 -0.06 -0.04 0.97 0.17 2cp3A13 VAL 53 HG23 -0.62 -0.01 -0.22 -0.04 0.95 0.06 2cp3A13 ALA 54 H -0.12 0.23 0.09 -0.55 8.40 8.05 2cp3A13 ALA 54 HA -0.08 0.09 0.31 -0.75 4.34 3.91 2cp3A13 ALA 54 HB3 -0.07 0.07 0.07 -0.04 1.41 1.43 2cp3A13 GLY 55 H -0.09 0.03 -0.48 -0.55 8.43 7.34 2cp3A13 GLY 55 HA2 -0.08 0.02 0.20 -0.51 4.01 3.64 2cp3A13 GLY 55 HA3 -0.08 0.24 0.66 -0.51 4.01 4.33 2cp3A13 THR 56 H -0.14 0.40 -0.67 -0.55 8.28 7.32 2cp3A13 THR 56 HA -0.22 0.11 0.44 -0.75 4.39 3.96 2cp3A13 THR 56 HB -0.34 -0.12 0.19 -0.04 4.32 4.01 2cp3A13 THR 56 HG23 -0.34 0.00 -0.08 -0.04 1.22 0.76 2cp3A13 ARG 57 H -0.24 0.30 0.18 -0.55 8.46 8.14 2cp3A13 ARG 57 HA -0.28 0.16 0.99 -0.75 4.34 4.45 2cp3A13 ARG 57 HB2 -0.16 -0.05 -0.13 -0.04 1.90 1.52 2cp3A13 ARG 57 HB3 -0.15 0.01 0.10 -0.04 1.80 1.73 2cp3A13 ARG 57 HG2 -0.15 -0.07 -0.38 -0.04 1.67 1.04 2cp3A13 ARG 57 HG3 -0.28 0.20 -0.28 -0.04 1.67 1.27 2cp3A13 ARG 57 HD2 -0.22 0.23 -0.07 -0.04 3.22 3.12 2cp3A13 ARG 57 HD3 -0.14 -0.11 -0.17 -0.04 3.22 2.75 2cp3A13 TYR 58 H -0.29 0.25 0.14 -0.55 8.29 7.84 2cp3A13 TYR 58 HA -0.07 0.09 0.49 -0.75 4.56 4.32 2cp3A13 TYR 58 HB2 -0.65 -0.02 0.05 -0.04 3.06 2.40 2cp3A13 TYR 58 HB3 -0.67 0.01 0.02 -0.04 2.98 2.30 2cp3A13 TYR 58 HD2 0.07 0.05 -0.03 -0.04 7.15 7.20 2cp3A13 TYR 58 HE2 -0.10 -0.03 -0.06 -0.04 6.85 6.62 2cp3A13 PHE 59 H -0.06 0.21 0.05 -0.55 8.34 7.98 2cp3A13 PHE 59 HA 0.02 0.18 0.91 -0.75 4.62 4.98 2cp3A13 PHE 59 HB2 0.05 0.10 -0.05 -0.04 3.15 3.21 2cp3A13 PHE 59 HB3 0.08 0.02 -0.14 -0.04 3.06 2.97 2cp3A13 PHE 59 HD2 -0.07 0.03 -0.14 -0.04 7.28 7.07 2cp3A13 PHE 59 HE2 0.06 -0.03 -0.15 -0.04 7.38 7.22 2cp3A13 PHE 59 HZ -0.42 -0.10 -0.19 -0.04 7.32 6.57 2cp3A13 GLN 60 H 0.07 0.12 0.08 -0.55 8.47 8.20 2cp3A13 GLN 60 HA -0.11 0.05 0.44 -0.75 4.36 3.98 2cp3A13 GLN 60 HB2 -0.01 0.01 0.07 -0.04 2.15 2.17 2cp3A13 GLN 60 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2cp3A13 GLN 60 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.27 2cp3A13 GLN 60 HG3 -0.03 0.03 -0.27 -0.04 2.39 2.07 2cp3A13 GLN 60 HE21 -0.05 0.01 -0.14 -0.04 6.97 6.75 2cp3A13 GLN 60 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.57 2cp3A13 CYS 61 H -0.12 0.23 0.23 -0.55 8.50 8.29 2cp3A13 CYS 61 HA -0.04 0.11 0.55 -0.75 4.58 4.45 2cp3A13 CYS 61 HB2 -0.23 0.20 -0.26 -0.04 2.97 2.65 2cp3A13 CYS 61 HB3 0.00 -0.03 -0.10 -0.04 2.97 2.80 2cp3A13 PRO 62 HA -0.04 0.07 0.41 -0.51 4.44 4.38 2cp3A13 PRO 62 HB2 -0.12 0.16 -0.09 -0.04 2.28 2.19 2cp3A13 PRO 62 HB3 -0.19 -0.01 0.06 -0.04 2.02 1.85 2cp3A13 PRO 62 HG2 -0.87 0.04 -0.07 -0.04 2.03 1.08 2cp3A13 PRO 62 HG3 -0.70 0.06 0.01 -0.04 2.03 1.36 2cp3A13 PRO 62 HD2 -0.12 0.06 0.14 -0.04 3.68 3.72 2cp3A13 PRO 62 HD3 -0.17 0.13 0.11 -0.04 3.65 3.68 2cp3A13 PRO 63 HA 0.05 -0.09 0.31 -0.51 4.44 4.19 2cp3A13 PRO 63 HB2 0.07 0.06 0.03 -0.04 2.28 2.40 2cp3A13 PRO 63 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 2cp3A13 PRO 63 HG2 0.03 0.04 0.08 -0.04 2.03 2.13 2cp3A13 PRO 63 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2cp3A13 PRO 63 HD2 0.05 0.12 0.16 -0.04 3.68 3.97 2cp3A13 PRO 63 HD3 0.00 0.13 0.21 -0.04 3.65 3.96 2cp3A13 LYS 64 H 0.04 -0.03 -0.12 -0.55 8.42 7.76 2cp3A13 LYS 64 HA -0.02 0.09 0.11 -0.75 4.32 3.74 2cp3A13 LYS 64 HB2 -0.06 0.20 0.04 -0.04 1.87 2.01 2cp3A13 LYS 64 HB3 -0.12 -0.03 0.09 -0.04 1.79 1.69 2cp3A13 LYS 64 HG2 -0.00 -0.16 -0.20 -0.04 1.46 1.06 2cp3A13 LYS 64 HG3 -0.02 -0.01 -0.12 -0.04 1.46 1.27 2cp3A13 LYS 64 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.54 2cp3A13 LYS 64 HD3 -0.05 0.13 0.02 -0.04 1.68 1.74 2cp3A13 LYS 64 HE2 -0.02 -0.01 0.12 -0.04 2.99 3.04 2cp3A13 LYS 64 HE3 -0.01 -0.20 -0.27 -0.04 2.99 2.46 2cp3A13 PHE 65 H 0.08 0.32 0.06 -0.55 8.34 8.26 2cp3A13 PHE 65 HA 0.00 0.04 0.51 -0.75 4.62 4.41 2cp3A13 PHE 65 HB2 -0.01 0.24 -0.25 -0.04 3.15 3.09 2cp3A13 PHE 65 HB3 0.02 -0.05 -0.12 -0.04 3.06 2.87 2cp3A13 PHE 65 HD2 0.00 0.18 -0.46 -0.04 7.28 6.96 2cp3A13 PHE 65 HE2 0.00 0.10 -0.17 -0.04 7.38 7.27 2cp3A13 PHE 65 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.20 2cp3A13 GLY 66 H 0.12 0.13 0.28 -0.55 8.43 8.41 2cp3A13 GLY 66 HA2 0.13 0.17 0.56 -0.51 4.01 4.35 2cp3A13 GLY 66 HA3 0.05 -0.08 0.15 -0.51 4.01 3.62 2cp3A13 LEU 67 H -0.01 0.68 0.31 -0.55 8.37 8.80 2cp3A13 LEU 67 HA -0.01 0.02 1.01 -0.75 4.35 4.61 2cp3A13 LEU 67 HB2 0.02 0.06 0.01 -0.04 1.64 1.68 2cp3A13 LEU 67 HB3 0.03 0.05 0.16 -0.04 1.64 1.84 2cp3A13 LEU 67 HG 0.10 0.01 -0.12 -0.04 1.64 1.58 2cp3A13 LEU 67 HD13 0.04 0.01 0.12 -0.04 0.93 1.06 2cp3A13 LEU 67 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 2cp3A13 PHE 68 H 0.19 0.15 0.11 -0.55 8.34 8.24 2cp3A13 PHE 68 HA 0.27 0.19 0.86 -0.75 4.62 5.19 2cp3A13 PHE 68 HB2 0.10 -0.00 0.12 -0.04 3.15 3.33 2cp3A13 PHE 68 HB3 0.30 0.01 -0.09 -0.04 3.06 3.23 2cp3A13 PHE 68 HD2 0.19 0.04 -0.21 -0.04 7.28 7.26 2cp3A13 PHE 68 HE2 0.27 -0.03 -0.33 -0.04 7.38 7.26 2cp3A13 PHE 68 HZ 0.38 0.20 -0.37 -0.04 7.32 7.49 2cp3A13 ALA 69 H 0.33 0.56 0.28 -0.55 8.40 9.03 2cp3A13 ALA 69 HA 0.35 0.20 0.95 -0.75 4.34 5.08 2cp3A13 ALA 69 HB3 0.08 0.01 -0.03 -0.04 1.41 1.43 2cp3A13 PRO 70 HA -1.16 0.03 0.45 -0.51 4.44 3.25 2cp3A13 PRO 70 HB2 -1.14 -0.08 0.02 -0.04 2.28 1.05 2cp3A13 PRO 70 HB3 -1.31 0.07 0.14 -0.04 2.02 0.88 2cp3A13 PRO 70 HG2 -0.36 0.08 0.09 -0.04 2.03 1.80 2cp3A13 PRO 70 HG3 -1.17 0.06 0.09 -0.04 2.03 0.97 2cp3A13 PRO 70 HD2 -0.12 0.15 0.21 -0.04 3.68 3.87 2cp3A13 PRO 70 HD3 0.18 0.18 0.23 -0.04 3.65 4.20 2cp3A13 ILE 71 H -0.49 0.34 0.33 -0.55 8.25 7.87 2cp3A13 ILE 71 HA -0.12 0.10 0.39 -0.75 4.18 3.79 2cp3A13 ILE 71 HB -0.09 0.03 -0.03 -0.04 1.89 1.76 2cp3A13 ILE 71 HG12 -0.04 -0.00 -0.05 -0.04 1.49 1.35 2cp3A13 ILE 71 HG13 -0.06 -0.00 -0.01 -0.04 1.21 1.10 2cp3A13 ILE 71 HG23 -0.06 -0.00 0.09 -0.04 0.93 0.93 2cp3A13 ILE 71 HD13 -0.04 -0.03 0.02 -0.04 0.88 0.79 2cp3A13 HIS 72 H -0.37 0.08 -0.05 -0.55 8.41 7.52 2cp3A13 HIS 72 HA -0.08 0.14 0.44 -0.75 4.63 4.38 2cp3A13 HIS 72 HB2 -0.08 0.05 0.07 -0.04 3.26 3.27 2cp3A13 HIS 72 HB3 -0.10 0.02 0.12 -0.04 3.20 3.19 2cp3A13 HIS 72 HD2 -0.22 0.01 0.11 -0.04 6.97 6.82 2cp3A13 HIS 72 HE1 -0.19 0.03 0.00 -0.04 7.75 7.55 2cp3A13 LYS 73 H -0.50 0.10 -0.86 -0.55 8.42 6.60 2cp3A13 LYS 73 HA -0.07 0.17 0.70 -0.75 4.32 4.36 2cp3A13 LYS 73 HB2 -0.25 0.07 0.05 -0.04 1.87 1.70 2cp3A13 LYS 73 HB3 -0.09 -0.04 0.18 -0.04 1.79 1.80 2cp3A13 LYS 73 HG2 -0.34 -0.11 -0.18 -0.04 1.46 0.79 2cp3A13 LYS 73 HG3 -0.23 -0.03 0.03 -0.04 1.46 1.19 2cp3A13 LYS 73 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2cp3A13 LYS 73 HD3 -0.01 0.08 -0.00 -0.04 1.68 1.71 2cp3A13 LYS 73 HE2 0.17 0.04 -0.09 -0.04 2.99 3.06 2cp3A13 LYS 73 HE3 0.14 -0.04 -0.03 -0.04 2.99 3.01 2cp3A13 VAL 74 H -0.09 0.35 -0.48 -0.55 8.24 7.47 2cp3A13 VAL 74 HA -0.03 0.12 0.91 -0.75 4.13 4.38 2cp3A13 VAL 74 HB -0.05 0.10 0.05 -0.04 2.12 2.18 2cp3A13 VAL 74 HG13 -0.02 -0.04 -0.17 -0.04 0.97 0.70 2cp3A13 VAL 74 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 2cp3A13 ILE 75 H -0.02 0.26 0.13 -0.55 8.25 8.08 2cp3A13 ILE 75 HA -0.01 0.18 0.97 -0.75 4.18 4.56 2cp3A13 ILE 75 HB -0.01 -0.05 0.18 -0.04 1.89 1.97 2cp3A13 ILE 75 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 2cp3A13 ILE 75 HG13 -0.01 -0.02 -0.74 -0.04 1.21 0.39 2cp3A13 ILE 75 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.88 2cp3A13 ILE 75 HD13 -0.01 0.03 -0.09 -0.04 0.88 0.77 2cp3A13 ARG 76 H -0.01 0.18 0.09 -0.55 8.46 8.17 2cp3A13 ARG 76 HA -0.01 0.08 0.58 -0.75 4.34 4.24 2cp3A13 ARG 76 HB2 -0.01 0.03 0.04 -0.04 1.90 1.92 2cp3A13 ARG 76 HB3 -0.01 0.05 -0.11 -0.04 1.80 1.69 2cp3A13 ARG 76 HG2 -0.01 -0.11 0.02 -0.04 1.67 1.53 2cp3A13 ARG 76 HG3 -0.01 0.01 -0.06 -0.04 1.67 1.56 2cp3A13 ARG 76 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2cp3A13 ARG 76 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 2cp3A13 ILE 77 H -0.01 0.23 0.22 -0.55 8.25 8.14 2cp3A13 ILE 77 HA -0.00 0.22 0.79 -0.75 4.18 4.43 2cp3A13 ILE 77 HB -0.00 -0.00 0.01 -0.04 1.89 1.86 2cp3A13 ILE 77 HG12 -0.00 -0.00 -0.25 -0.04 1.49 1.20 2cp3A13 ILE 77 HG13 -0.00 -0.05 -0.29 -0.04 1.21 0.83 2cp3A13 ILE 77 HG23 -0.00 -0.01 -0.36 -0.04 0.93 0.52 2cp3A13 ILE 77 HD13 0.00 -0.03 -0.42 -0.04 0.88 0.39 2cp3A13 GLY 78 H -0.00 0.13 0.12 -0.55 8.43 8.14 2cp3A13 GLY 78 HA2 -0.00 0.01 0.42 -0.51 4.01 3.92 2cp3A13 GLY 78 HA3 -0.00 0.09 0.42 -0.51 4.01 4.01 2cp3A13 SER 79 H -0.00 0.57 0.33 -0.55 8.46 8.82 2cp3A13 SER 79 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2cp3A13 SER 79 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2cp3A13 SER 79 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.88 2cp3A13 GLY 80 H -0.00 0.25 0.20 -0.55 8.43 8.33 2cp3A13 GLY 80 HA2 -0.00 0.04 0.42 -0.51 4.01 3.97 2cp3A13 GLY 80 HA3 -0.00 0.03 0.31 -0.51 4.01 3.85 2cp3A13 PRO 81 HA -0.00 0.08 0.35 -0.51 4.44 4.35 2cp3A13 PRO 81 HB2 -0.00 0.13 -0.01 -0.04 2.28 2.35 2cp3A13 PRO 81 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 2cp3A13 PRO 81 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 2cp3A13 PRO 81 HG3 0.00 0.01 0.01 -0.04 2.03 2.02 2cp3A13 PRO 81 HD2 0.00 0.12 0.12 -0.04 3.68 3.87 2cp3A13 PRO 81 HD3 0.00 0.10 0.11 -0.04 3.65 3.82 2cp3A13 SER 82 H -0.00 0.06 0.13 -0.55 8.46 8.10 2cp3A13 SER 82 HA -0.00 0.13 0.61 -0.75 4.49 4.47 2cp3A13 SER 82 HB2 -0.00 0.11 -0.01 -0.04 3.95 4.01 2cp3A13 SER 82 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 2cp3A13 SER 83 H -0.00 0.10 0.14 -0.55 8.46 8.15 2cp3A13 SER 83 HA -0.00 0.03 0.41 -0.75 4.49 4.18 2cp3A13 SER 83 HB2 -0.00 0.03 0.11 -0.04 3.95 4.04 2cp3A13 SER 83 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2cp3A13 GLY 84 H -0.00 0.09 0.08 -0.55 8.43 8.05 2cp3A13 GLY 84 HA2 -0.00 0.10 0.26 -0.51 4.01 3.87 2cp3A13 GLY 84 HA3 -0.00 0.12 0.15 -0.51 4.01 3.76