============================================================================= 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 -0.995 -7.107 5.401 -99.200 -91.000 PHE 32 1.000 -7.589 -8.699 -1.371 -99.200 -91.000 TRP 37 1.040 -2.280 -8.551 -3.663 -99.200 -91.000 TRP6 37 1.020 -3.164 -7.000 -5.206 -99.200 -91.000 TYR 58 0.840 -6.016 -7.939 5.479 -99.200 -91.000 PHE 59 1.000 -2.992 -1.065 5.971 -99.200 -91.000 PHE 65 1.000 -5.293 10.186 4.324 -99.200 -91.000 PHE 68 1.000 -4.758 -3.271 1.257 -99.200 -91.000 HIS 72 0.900 3.501 -7.394 -9.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cp3A10 GLY 1 HA2 0.04 -0.01 0.19 -0.51 4.01 3.72 2cp3A10 GLY 1 HA3 0.04 -0.08 0.19 -0.51 4.01 3.64 2cp3A10 SER 2 H 0.02 0.14 0.06 -0.55 8.46 8.14 2cp3A10 SER 2 HA 0.01 0.18 0.89 -0.75 4.49 4.82 2cp3A10 SER 2 HB2 0.01 0.01 -0.14 -0.04 3.95 3.80 2cp3A10 SER 2 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 2cp3A10 SER 3 H -0.00 0.25 0.09 -0.55 8.46 8.25 2cp3A10 SER 3 HA -0.03 0.10 0.96 -0.75 4.49 4.77 2cp3A10 SER 3 HB2 -0.04 0.03 0.01 -0.04 3.95 3.91 2cp3A10 SER 3 HB3 -0.04 0.05 0.03 -0.04 3.93 3.92 2cp3A10 GLY 4 H -0.02 0.08 0.02 -0.55 8.43 7.97 2cp3A10 GLY 4 HA2 -0.01 0.19 0.68 -0.51 4.01 4.36 2cp3A10 GLY 4 HA3 -0.01 0.02 0.27 -0.51 4.01 3.78 2cp3A10 SER 5 H -0.01 0.16 -0.03 -0.55 8.46 8.03 2cp3A10 SER 5 HA -0.02 0.11 0.53 -0.75 4.49 4.36 2cp3A10 SER 5 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.98 2cp3A10 SER 5 HB3 -0.01 0.04 0.02 -0.04 3.93 3.93 2cp3A10 SER 6 H -0.02 0.12 0.01 -0.55 8.46 8.03 2cp3A10 SER 6 HA -0.01 0.18 0.71 -0.75 4.49 4.62 2cp3A10 SER 6 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 2cp3A10 SER 6 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.90 2cp3A10 GLY 7 H -0.02 0.06 -0.03 -0.55 8.43 7.89 2cp3A10 GLY 7 HA2 -0.01 0.17 0.51 -0.51 4.01 4.16 2cp3A10 GLY 7 HA3 -0.02 0.01 0.28 -0.51 4.01 3.77 2cp3A10 LEU 8 H -0.02 0.08 0.11 -0.55 8.37 7.99 2cp3A10 LEU 8 HA -0.02 0.20 0.82 -0.75 4.35 4.60 2cp3A10 LEU 8 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.55 2cp3A10 LEU 8 HB3 -0.03 0.05 0.05 -0.04 1.64 1.68 2cp3A10 LEU 8 HG -0.02 -0.10 -0.05 -0.04 1.64 1.42 2cp3A10 LEU 8 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.81 2cp3A10 LEU 8 HD23 -0.02 0.05 -0.20 -0.04 0.89 0.68 2cp3A10 ARG 9 H -0.03 0.13 0.11 -0.55 8.46 8.12 2cp3A10 ARG 9 HA -0.04 0.16 0.72 -0.75 4.34 4.43 2cp3A10 ARG 9 HB2 -0.03 0.05 0.00 -0.04 1.90 1.88 2cp3A10 ARG 9 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 2cp3A10 ARG 9 HG2 -0.02 -0.09 -0.01 -0.04 1.67 1.50 2cp3A10 ARG 9 HG3 -0.03 0.06 -0.47 -0.04 1.67 1.18 2cp3A10 ARG 9 HD2 -0.02 0.05 -0.09 -0.04 3.22 3.12 2cp3A10 ARG 9 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.11 2cp3A10 LEU 10 H -0.04 0.15 0.06 -0.55 8.37 7.99 2cp3A10 LEU 10 HA -0.07 0.06 0.38 -0.75 4.35 3.97 2cp3A10 LEU 10 HB2 -0.04 -0.00 0.17 -0.04 1.64 1.73 2cp3A10 LEU 10 HB3 -0.06 0.11 -0.02 -0.04 1.64 1.63 2cp3A10 LEU 10 HG -0.08 -0.08 -0.01 -0.04 1.64 1.43 2cp3A10 LEU 10 HD13 -0.05 0.01 0.04 -0.04 0.93 0.88 2cp3A10 LEU 10 HD23 -0.14 0.03 -0.10 -0.04 0.89 0.64 2cp3A10 GLY 11 H -0.06 0.21 0.31 -0.55 8.43 8.35 2cp3A10 GLY 11 HA2 -0.04 0.06 0.33 -0.51 4.01 3.85 2cp3A10 GLY 11 HA3 -0.03 0.17 0.94 -0.51 4.01 4.58 2cp3A10 ASP 12 H -0.04 0.10 0.29 -0.55 8.40 8.20 2cp3A10 ASP 12 HA -0.02 0.22 0.98 -0.75 4.63 5.05 2cp3A10 ASP 12 HB2 -0.02 -0.01 -0.07 -0.04 2.71 2.57 2cp3A10 ASP 12 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 2cp3A10 ARG 13 H -0.01 0.19 0.18 -0.55 8.46 8.26 2cp3A10 ARG 13 HA -0.01 0.08 0.63 -0.75 4.34 4.28 2cp3A10 ARG 13 HB2 -0.01 0.10 0.22 -0.04 1.90 2.18 2cp3A10 ARG 13 HB3 -0.00 0.02 -0.08 -0.04 1.80 1.69 2cp3A10 ARG 13 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.52 2cp3A10 ARG 13 HG3 -0.01 -0.05 -0.13 -0.04 1.67 1.44 2cp3A10 ARG 13 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2cp3A10 ARG 13 HD3 -0.00 0.07 0.07 -0.04 3.22 3.31 2cp3A10 VAL 14 H -0.01 0.83 0.46 -0.55 8.24 8.97 2cp3A10 VAL 14 HA -0.01 0.07 1.06 -0.75 4.13 4.50 2cp3A10 VAL 14 HB -0.01 0.04 0.08 -0.04 2.12 2.18 2cp3A10 VAL 14 HG13 -0.02 -0.03 -0.35 -0.04 0.97 0.53 2cp3A10 VAL 14 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 2cp3A10 LEU 15 H -0.01 0.69 0.16 -0.55 8.37 8.66 2cp3A10 LEU 15 HA 0.00 0.19 0.83 -0.75 4.35 4.61 2cp3A10 LEU 15 HB2 -0.00 0.04 -0.18 -0.04 1.64 1.46 2cp3A10 LEU 15 HB3 -0.00 -0.00 -0.02 -0.04 1.64 1.58 2cp3A10 LEU 15 HG 0.00 -0.36 -0.27 -0.04 1.64 0.97 2cp3A10 LEU 15 HD13 0.00 0.10 -0.55 -0.04 0.93 0.44 2cp3A10 LEU 15 HD23 0.00 0.05 -0.30 -0.04 0.89 0.60 2cp3A10 VAL 16 H 0.00 0.69 0.26 -0.55 8.24 8.65 2cp3A10 VAL 16 HA 0.01 0.18 0.85 -0.75 4.13 4.41 2cp3A10 VAL 16 HB 0.01 0.00 0.21 -0.04 2.12 2.30 2cp3A10 VAL 16 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 2cp3A10 VAL 16 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2cp3A10 GLY 17 H 0.01 0.37 0.10 -0.55 8.43 8.36 2cp3A10 GLY 17 HA2 0.01 0.06 0.37 -0.51 4.01 3.95 2cp3A10 GLY 17 HA3 0.01 0.16 0.72 -0.51 4.01 4.39 2cp3A10 GLY 18 H 0.01 -0.01 -0.75 -0.55 8.43 7.13 2cp3A10 GLY 18 HA2 0.00 0.03 0.13 -0.51 4.01 3.66 2cp3A10 GLY 18 HA3 0.00 0.25 0.86 -0.51 4.01 4.62 2cp3A10 THR 19 H 0.00 -0.05 -0.13 -0.55 8.28 7.56 2cp3A10 THR 19 HA 0.00 0.12 0.42 -0.75 4.39 4.17 2cp3A10 THR 19 HB 0.00 -0.01 -0.09 -0.04 4.32 4.19 2cp3A10 THR 19 HG23 0.00 0.03 0.06 -0.04 1.22 1.26 2cp3A10 LYS 20 H 0.00 0.19 0.11 -0.55 8.42 8.16 2cp3A10 LYS 20 HA 0.00 0.08 0.61 -0.75 4.32 4.26 2cp3A10 LYS 20 HB2 0.00 0.06 0.26 -0.04 1.87 2.16 2cp3A10 LYS 20 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 2cp3A10 LYS 20 HG2 -0.01 0.06 0.04 -0.04 1.46 1.52 2cp3A10 LYS 20 HG3 -0.00 -0.07 0.01 -0.04 1.46 1.36 2cp3A10 LYS 20 HD2 0.00 -0.12 0.13 -0.04 1.69 1.67 2cp3A10 LYS 20 HD3 0.01 0.13 0.16 -0.04 1.68 1.94 2cp3A10 LYS 20 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2cp3A10 LYS 20 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2cp3A10 THR 21 H 0.01 0.20 0.27 -0.55 8.28 8.21 2cp3A10 THR 21 HA 0.01 0.12 0.66 -0.75 4.39 4.43 2cp3A10 THR 21 HB 0.01 0.04 -0.05 -0.04 4.32 4.28 2cp3A10 THR 21 HG23 0.00 0.02 -0.04 -0.04 1.22 1.17 2cp3A10 GLY 22 H 0.00 0.72 0.38 -0.55 8.43 8.98 2cp3A10 GLY 22 HA2 0.02 0.22 0.75 -0.51 4.01 4.50 2cp3A10 GLY 22 HA3 0.01 -0.05 -0.08 -0.51 4.01 3.38 2cp3A10 VAL 23 H 0.01 0.45 0.18 -0.55 8.24 8.33 2cp3A10 VAL 23 HA -0.02 0.15 0.71 -0.75 4.13 4.21 2cp3A10 VAL 23 HB -0.02 0.00 -0.01 -0.04 2.12 2.05 2cp3A10 VAL 23 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 2cp3A10 VAL 23 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 2cp3A10 VAL 24 H -0.05 0.66 0.33 -0.55 8.24 8.63 2cp3A10 VAL 24 HA -0.10 0.26 0.78 -0.75 4.13 4.31 2cp3A10 VAL 24 HB -0.06 -0.35 0.36 -0.04 2.12 2.03 2cp3A10 VAL 24 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 2cp3A10 VAL 24 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.92 2cp3A10 ARG 25 H -0.30 0.59 0.33 -0.55 8.46 8.53 2cp3A10 ARG 25 HA -0.22 0.18 0.79 -0.75 4.34 4.34 2cp3A10 ARG 25 HB2 -1.29 -0.09 -0.05 -0.04 1.90 0.43 2cp3A10 ARG 25 HB3 -1.04 0.01 -0.05 -0.04 1.80 0.69 2cp3A10 ARG 25 HG2 -0.17 0.01 -0.28 -0.04 1.67 1.18 2cp3A10 ARG 25 HG3 -0.12 -0.03 -0.11 -0.04 1.67 1.37 2cp3A10 ARG 25 HD2 0.07 0.07 -0.04 -0.04 3.22 3.27 2cp3A10 ARG 25 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.08 2cp3A10 TYR 26 H -0.26 0.26 0.23 -0.55 8.29 7.97 2cp3A10 TYR 26 HA -0.07 0.26 0.85 -0.75 4.56 4.85 2cp3A10 TYR 26 HB2 -0.04 0.03 -0.14 -0.04 3.06 2.86 2cp3A10 TYR 26 HB3 0.09 -0.25 0.04 -0.04 2.98 2.82 2cp3A10 TYR 26 HD2 0.23 0.02 -0.17 -0.04 7.15 7.19 2cp3A10 TYR 26 HE2 0.11 0.17 -0.14 -0.04 6.85 6.95 2cp3A10 VAL 27 H -0.76 0.24 0.02 -0.55 8.24 7.19 2cp3A10 VAL 27 HA -0.01 0.13 0.80 -0.75 4.13 4.29 2cp3A10 VAL 27 HB -0.14 -0.02 0.05 -0.04 2.12 1.96 2cp3A10 VAL 27 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 2cp3A10 VAL 27 HG23 -0.08 0.01 -0.59 -0.04 0.95 0.25 2cp3A10 GLY 28 H 0.09 0.60 0.30 -0.55 8.43 8.87 2cp3A10 GLY 28 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 2cp3A10 GLY 28 HA3 -0.04 0.14 0.69 -0.51 4.01 4.28 2cp3A10 GLU 29 H 0.09 0.14 0.17 -0.55 8.60 8.45 2cp3A10 GLU 29 HA 0.14 0.09 0.63 -0.75 4.29 4.39 2cp3A10 GLU 29 HB2 0.06 0.04 0.09 -0.04 2.09 2.24 2cp3A10 GLU 29 HB3 0.03 -0.04 0.18 -0.04 1.99 2.13 2cp3A10 GLU 29 HG2 0.05 0.32 0.18 -0.04 2.34 2.85 2cp3A10 GLU 29 HG3 0.05 -0.13 0.10 -0.04 2.34 2.32 2cp3A10 THR 30 H -0.08 0.22 0.10 -0.55 8.28 7.98 2cp3A10 THR 30 HA -0.23 0.25 0.72 -0.75 4.39 4.37 2cp3A10 THR 30 HB -1.31 -0.20 0.08 -0.04 4.32 2.85 2cp3A10 THR 30 HG23 -0.61 0.03 -0.19 -0.04 1.22 0.42 2cp3A10 ASP 31 H -0.01 0.17 0.02 -0.55 8.40 8.03 2cp3A10 ASP 31 HA -0.01 0.25 0.80 -0.75 4.63 4.92 2cp3A10 ASP 31 HB2 0.19 -0.02 0.06 -0.04 2.71 2.91 2cp3A10 ASP 31 HB3 0.08 0.04 0.19 -0.04 2.70 2.97 2cp3A10 PHE 32 H -0.52 -0.02 -0.41 -0.55 8.34 6.83 2cp3A10 PHE 32 HA -0.06 0.20 0.60 -0.75 4.62 4.60 2cp3A10 PHE 32 HB2 -0.14 0.03 -0.04 -0.04 3.15 2.97 2cp3A10 PHE 32 HB3 -0.12 0.12 -0.19 -0.04 3.06 2.83 2cp3A10 PHE 32 HD2 -0.25 0.03 -0.23 -0.04 7.28 6.79 2cp3A10 PHE 32 HE2 -0.85 0.04 -0.09 -0.04 7.38 6.44 2cp3A10 PHE 32 HZ -1.07 0.00 -0.11 -0.04 7.32 6.11 2cp3A10 ALA 33 H -1.69 -0.00 -0.02 -0.55 8.40 6.14 2cp3A10 ALA 33 HA -0.00 0.20 0.92 -0.75 4.34 4.70 2cp3A10 ALA 33 HB3 -0.31 0.01 0.00 -0.04 1.41 1.08 2cp3A10 LYS 34 H 0.06 0.17 0.06 -0.55 8.42 8.15 2cp3A10 LYS 34 HA 0.03 0.07 0.32 -0.75 4.32 3.99 2cp3A10 LYS 34 HB2 0.04 0.03 0.10 -0.04 1.87 2.01 2cp3A10 LYS 34 HB3 0.06 0.03 -0.03 -0.04 1.79 1.80 2cp3A10 LYS 34 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 2cp3A10 LYS 34 HG3 0.03 -0.12 0.14 -0.04 1.46 1.47 2cp3A10 LYS 34 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2cp3A10 LYS 34 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 2cp3A10 LYS 34 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 2cp3A10 LYS 34 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2cp3A10 GLY 35 H 0.06 0.13 0.16 -0.55 8.43 8.23 2cp3A10 GLY 35 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 2cp3A10 GLY 35 HA3 0.03 0.13 0.82 -0.51 4.01 4.49 2cp3A10 GLU 36 H -0.14 0.23 0.18 -0.55 8.60 8.32 2cp3A10 GLU 36 HA 0.10 0.18 0.66 -0.75 4.29 4.47 2cp3A10 GLU 36 HB2 -0.02 -0.02 -0.21 -0.04 2.09 1.80 2cp3A10 GLU 36 HB3 -0.07 -0.12 0.02 -0.04 1.99 1.78 2cp3A10 GLU 36 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2cp3A10 GLU 36 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 2cp3A10 TRP 37 H 0.27 0.78 0.30 -0.55 7.97 8.77 2cp3A10 TRP 37 HA 0.02 0.08 0.86 -0.75 4.62 4.83 2cp3A10 TRP 37 HB2 0.02 0.05 -0.11 -0.04 3.23 3.15 2cp3A10 TRP 37 HB3 0.17 -0.06 -0.16 -0.04 3.23 3.14 2cp3A10 TRP 37 HD1 -0.13 -0.04 -0.39 -0.04 7.22 6.61 2cp3A10 TRP 37 HE1 -0.11 0.21 -0.25 -0.04 10.20 10.01 2cp3A10 TRP 37 HE3 0.17 -0.08 -0.44 -0.04 7.59 7.19 2cp3A10 TRP 37 HZ2 0.06 0.01 -0.05 -0.04 7.44 7.42 2cp3A10 TRP 37 HZ3 0.12 0.13 -0.13 -0.04 7.13 7.20 2cp3A10 TRP 37 HH2 0.10 0.03 -0.03 -0.04 7.19 7.24 2cp3A10 CYS 38 H 0.28 0.62 0.14 -0.55 8.50 8.99 2cp3A10 CYS 38 HA 0.21 0.16 0.91 -0.75 4.58 5.10 2cp3A10 CYS 38 HB2 0.03 0.00 0.02 -0.04 2.97 2.98 2cp3A10 CYS 38 HB3 0.03 0.05 0.00 -0.04 2.97 3.01 2cp3A10 GLY 39 H 0.25 0.17 0.04 -0.55 8.43 8.34 2cp3A10 GLY 39 HA2 -0.20 0.02 0.43 -0.51 4.01 3.75 2cp3A10 GLY 39 HA3 -0.26 -0.03 0.30 -0.51 4.01 3.51 2cp3A10 VAL 40 H -0.12 0.39 0.23 -0.55 8.24 8.19 2cp3A10 VAL 40 HA -0.09 0.29 0.95 -0.75 4.13 4.53 2cp3A10 VAL 40 HB -0.00 0.02 0.13 -0.04 2.12 2.22 2cp3A10 VAL 40 HG13 -0.01 0.00 -0.38 -0.04 0.97 0.55 2cp3A10 VAL 40 HG23 -0.01 0.03 -0.23 -0.04 0.95 0.71 2cp3A10 GLU 41 H -0.04 0.87 0.21 -0.55 8.60 9.08 2cp3A10 GLU 41 HA 0.09 0.08 0.76 -0.75 4.29 4.48 2cp3A10 GLU 41 HB2 0.04 -0.07 -0.00 -0.04 2.09 2.02 2cp3A10 GLU 41 HB3 0.03 -0.05 0.18 -0.04 1.99 2.12 2cp3A10 GLU 41 HG2 0.21 0.20 -0.21 -0.04 2.34 2.50 2cp3A10 GLU 41 HG3 0.14 -0.08 -0.10 -0.04 2.34 2.26 2cp3A10 LEU 42 H 0.08 0.44 0.20 -0.55 8.37 8.54 2cp3A10 LEU 42 HA 0.04 0.09 0.35 -0.75 4.35 4.08 2cp3A10 LEU 42 HB2 -0.01 0.11 0.04 -0.04 1.64 1.74 2cp3A10 LEU 42 HB3 -0.00 -0.14 0.07 -0.04 1.64 1.53 2cp3A10 LEU 42 HG 0.02 0.04 -0.03 -0.04 1.64 1.63 2cp3A10 LEU 42 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2cp3A10 LEU 42 HD23 0.01 -0.03 -0.26 -0.04 0.89 0.57 2cp3A10 ASP 43 H 0.05 0.23 0.26 -0.55 8.40 8.39 2cp3A10 ASP 43 HA 0.18 0.14 0.66 -0.75 4.63 4.86 2cp3A10 ASP 43 HB2 0.04 0.00 0.22 -0.04 2.71 2.93 2cp3A10 ASP 43 HB3 0.06 -0.02 0.03 -0.04 2.70 2.73 2cp3A10 GLU 44 H -0.01 -0.01 0.04 -0.55 8.60 8.08 2cp3A10 GLU 44 HA -0.06 0.25 0.87 -0.75 4.29 4.60 2cp3A10 GLU 44 HB2 -0.05 -0.06 0.02 -0.04 2.09 1.96 2cp3A10 GLU 44 HB3 -0.06 0.08 -0.03 -0.04 1.99 1.94 2cp3A10 GLU 44 HG2 -0.00 0.07 -0.06 -0.04 2.34 2.30 2cp3A10 GLU 44 HG3 0.00 -0.11 -0.08 -0.04 2.34 2.11 2cp3A10 PRO 45 HA -0.70 0.28 0.42 -0.51 4.44 3.92 2cp3A10 PRO 45 HB2 -0.16 -0.04 0.25 -0.04 2.28 2.29 2cp3A10 PRO 45 HB3 -0.26 0.10 0.16 -0.04 2.02 1.98 2cp3A10 PRO 45 HG2 -0.09 -0.02 0.12 -0.04 2.03 2.00 2cp3A10 PRO 45 HG3 -0.29 0.09 0.11 -0.04 2.03 1.91 2cp3A10 PRO 45 HD2 -0.11 0.04 0.17 -0.04 3.68 3.75 2cp3A10 PRO 45 HD3 -0.14 0.22 0.25 -0.04 3.65 3.94 2cp3A10 LEU 46 H -0.23 0.24 0.28 -0.55 8.37 8.11 2cp3A10 LEU 46 HA -0.08 0.13 0.59 -0.75 4.35 4.24 2cp3A10 LEU 46 HB2 -0.07 0.03 -0.02 -0.04 1.64 1.54 2cp3A10 LEU 46 HB3 -0.04 -0.06 0.17 -0.04 1.64 1.67 2cp3A10 LEU 46 HG -0.08 0.07 -0.79 -0.04 1.64 0.79 2cp3A10 LEU 46 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2cp3A10 LEU 46 HD23 -0.04 0.01 0.06 -0.04 0.89 0.88 2cp3A10 GLY 47 H -0.11 0.11 -0.13 -0.55 8.43 7.75 2cp3A10 GLY 47 HA2 0.00 0.20 0.80 -0.51 4.01 4.51 2cp3A10 GLY 47 HA3 -0.00 0.09 0.06 -0.51 4.01 3.65 2cp3A10 LYS 48 H 0.04 0.21 0.31 -0.55 8.42 8.42 2cp3A10 LYS 48 HA 0.01 0.24 0.92 -0.75 4.32 4.73 2cp3A10 LYS 48 HB2 0.06 -0.05 0.17 -0.04 1.87 2.01 2cp3A10 LYS 48 HB3 0.02 -0.01 0.07 -0.04 1.79 1.82 2cp3A10 LYS 48 HG2 0.02 0.10 -0.12 -0.04 1.46 1.41 2cp3A10 LYS 48 HG3 0.04 0.03 -0.02 -0.04 1.46 1.46 2cp3A10 LYS 48 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2cp3A10 LYS 48 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2cp3A10 LYS 48 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 2cp3A10 LYS 48 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2cp3A10 ASN 49 H 0.06 0.30 0.28 -0.55 8.53 8.62 2cp3A10 ASN 49 HA 0.03 0.19 0.79 -0.75 4.76 5.01 2cp3A10 ASN 49 HB2 0.17 -0.04 0.04 -0.04 2.88 3.01 2cp3A10 ASN 49 HB3 0.11 -0.16 0.09 -0.04 2.79 2.80 2cp3A10 ASN 49 HD21 0.01 -0.07 -0.08 -0.04 7.03 6.85 2cp3A10 ASN 49 HD22 -0.06 0.00 -0.04 -0.04 7.74 7.60 2cp3A10 ASP 50 H 0.01 0.23 0.06 -0.55 8.40 8.16 2cp3A10 ASP 50 HA 0.05 0.01 0.73 -0.75 4.63 4.67 2cp3A10 ASP 50 HB2 0.01 0.15 -0.34 -0.04 2.71 2.49 2cp3A10 ASP 50 HB3 0.06 -0.06 -0.27 -0.04 2.70 2.38 2cp3A10 GLY 51 H -0.03 0.16 -0.64 -0.55 8.43 7.37 2cp3A10 GLY 51 HA2 -0.46 -0.05 0.19 -0.51 4.01 3.18 2cp3A10 GLY 51 HA3 -1.82 0.34 0.56 -0.51 4.01 2.58 2cp3A10 ALA 52 H 0.08 -0.06 -0.16 -0.55 8.40 7.71 2cp3A10 ALA 52 HA -0.03 0.34 1.03 -0.75 4.34 4.93 2cp3A10 ALA 52 HB3 -0.07 -0.01 -0.27 -0.04 1.41 1.02 2cp3A10 VAL 53 H -0.11 0.92 0.11 -0.55 8.24 8.61 2cp3A10 VAL 53 HA -0.24 0.08 0.71 -0.75 4.13 3.92 2cp3A10 VAL 53 HB -0.13 0.02 0.05 -0.04 2.12 2.02 2cp3A10 VAL 53 HG13 -0.92 0.00 -0.11 -0.04 0.97 -0.10 2cp3A10 VAL 53 HG23 -0.49 0.02 -0.35 -0.04 0.95 0.09 2cp3A10 ALA 54 H -0.16 0.19 0.07 -0.55 8.40 7.95 2cp3A10 ALA 54 HA -0.10 0.07 0.32 -0.75 4.34 3.87 2cp3A10 ALA 54 HB3 -0.11 0.06 -0.00 -0.04 1.41 1.32 2cp3A10 GLY 55 H -0.10 0.01 -0.38 -0.55 8.43 7.41 2cp3A10 GLY 55 HA2 -0.07 0.01 0.24 -0.51 4.01 3.67 2cp3A10 GLY 55 HA3 -0.07 0.24 0.71 -0.51 4.01 4.39 2cp3A10 THR 56 H -0.12 0.38 -0.60 -0.55 8.28 7.39 2cp3A10 THR 56 HA -0.17 0.11 0.51 -0.75 4.39 4.09 2cp3A10 THR 56 HB -0.23 0.05 0.12 -0.04 4.32 4.22 2cp3A10 THR 56 HG23 -0.46 0.01 -0.16 -0.04 1.22 0.56 2cp3A10 ARG 57 H -0.20 0.24 0.14 -0.55 8.46 8.10 2cp3A10 ARG 57 HA -0.15 0.16 1.03 -0.75 4.34 4.62 2cp3A10 ARG 57 HB2 -0.11 -0.01 -0.13 -0.04 1.90 1.61 2cp3A10 ARG 57 HB3 -0.10 0.01 0.02 -0.04 1.80 1.69 2cp3A10 ARG 57 HG2 -0.12 -0.02 -0.49 -0.04 1.67 0.99 2cp3A10 ARG 57 HG3 -0.18 0.08 -0.37 -0.04 1.67 1.16 2cp3A10 ARG 57 HD2 -0.07 -0.04 -0.12 -0.04 3.22 2.95 2cp3A10 ARG 57 HD3 -0.11 0.13 -0.09 -0.04 3.22 3.11 2cp3A10 TYR 58 H 0.08 0.41 0.21 -0.55 8.29 8.44 2cp3A10 TYR 58 HA 0.06 0.12 0.59 -0.75 4.56 4.57 2cp3A10 TYR 58 HB2 0.02 -0.04 0.09 -0.04 3.06 3.10 2cp3A10 TYR 58 HB3 0.09 0.02 0.00 -0.04 2.98 3.05 2cp3A10 TYR 58 HD2 -0.04 0.11 -0.04 -0.04 7.15 7.14 2cp3A10 TYR 58 HE2 -0.11 -0.00 -0.12 -0.04 6.85 6.58 2cp3A10 PHE 59 H -0.12 0.21 0.11 -0.55 8.34 7.99 2cp3A10 PHE 59 HA 0.13 0.18 0.90 -0.75 4.62 5.08 2cp3A10 PHE 59 HB2 0.11 0.10 -0.01 -0.04 3.15 3.31 2cp3A10 PHE 59 HB3 0.25 0.03 -0.14 -0.04 3.06 3.17 2cp3A10 PHE 59 HD2 0.14 0.13 -0.23 -0.04 7.28 7.28 2cp3A10 PHE 59 HE2 -0.08 -0.02 -0.17 -0.04 7.38 7.06 2cp3A10 PHE 59 HZ -0.46 -0.12 -0.15 -0.04 7.32 6.55 2cp3A10 GLN 60 H 0.15 0.12 0.08 -0.55 8.47 8.28 2cp3A10 GLN 60 HA -0.02 0.05 0.40 -0.75 4.36 4.03 2cp3A10 GLN 60 HB2 0.04 0.01 0.07 -0.04 2.15 2.23 2cp3A10 GLN 60 HB3 0.07 -0.01 0.08 -0.04 2.02 2.11 2cp3A10 GLN 60 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.30 2cp3A10 GLN 60 HG3 0.01 0.04 -0.22 -0.04 2.39 2.18 2cp3A10 GLN 60 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.88 2cp3A10 GLN 60 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 2cp3A10 CYS 61 H -0.02 0.21 0.21 -0.55 8.50 8.35 2cp3A10 CYS 61 HA 0.03 0.07 0.42 -0.75 4.58 4.35 2cp3A10 CYS 61 HB2 0.02 0.21 -0.36 -0.04 2.97 2.80 2cp3A10 CYS 61 HB3 0.10 -0.06 -0.08 -0.04 2.97 2.90 2cp3A10 PRO 62 HA -0.03 0.08 0.44 -0.51 4.44 4.42 2cp3A10 PRO 62 HB2 -0.17 0.16 -0.09 -0.04 2.28 2.14 2cp3A10 PRO 62 HB3 -0.21 -0.00 0.06 -0.04 2.02 1.83 2cp3A10 PRO 62 HG2 -0.75 0.02 -0.06 -0.04 2.03 1.20 2cp3A10 PRO 62 HG3 -0.73 0.07 0.01 -0.04 2.03 1.33 2cp3A10 PRO 62 HD2 -0.08 0.07 0.15 -0.04 3.68 3.78 2cp3A10 PRO 62 HD3 -0.14 0.13 0.11 -0.04 3.65 3.71 2cp3A10 PRO 63 HA 0.07 -0.10 0.34 -0.51 4.44 4.25 2cp3A10 PRO 63 HB2 0.08 0.07 -0.00 -0.04 2.28 2.38 2cp3A10 PRO 63 HB3 0.04 -0.00 0.06 -0.04 2.02 2.08 2cp3A10 PRO 63 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 2cp3A10 PRO 63 HG3 0.02 0.03 0.09 -0.04 2.03 2.14 2cp3A10 PRO 63 HD2 0.06 0.13 0.17 -0.04 3.68 3.99 2cp3A10 PRO 63 HD3 0.02 0.14 0.23 -0.04 3.65 4.00 2cp3A10 LYS 64 H 0.07 0.00 -0.03 -0.55 8.42 7.91 2cp3A10 LYS 64 HA 0.02 0.02 0.06 -0.75 4.32 3.66 2cp3A10 LYS 64 HB2 0.01 0.24 -0.10 -0.04 1.87 1.98 2cp3A10 LYS 64 HB3 -0.08 -0.03 0.09 -0.04 1.79 1.73 2cp3A10 LYS 64 HG2 0.02 -0.12 -0.16 -0.04 1.46 1.15 2cp3A10 LYS 64 HG3 -0.00 0.01 -0.11 -0.04 1.46 1.32 2cp3A10 LYS 64 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 2cp3A10 LYS 64 HD3 -0.03 0.09 -0.02 -0.04 1.68 1.69 2cp3A10 LYS 64 HE2 0.00 0.01 -0.21 -0.04 2.99 2.75 2cp3A10 LYS 64 HE3 0.01 -0.10 -0.06 -0.04 2.99 2.80 2cp3A10 PHE 65 H 0.14 -0.06 -0.14 -0.55 8.34 7.72 2cp3A10 PHE 65 HA 0.02 0.10 0.56 -0.75 4.62 4.54 2cp3A10 PHE 65 HB2 0.02 0.25 -0.26 -0.04 3.15 3.12 2cp3A10 PHE 65 HB3 0.03 -0.03 -0.13 -0.04 3.06 2.89 2cp3A10 PHE 65 HD2 0.01 0.23 -0.39 -0.04 7.28 7.10 2cp3A10 PHE 65 HE2 0.01 0.06 -0.07 -0.04 7.38 7.34 2cp3A10 PHE 65 HZ 0.01 -0.05 -0.01 -0.04 7.32 7.23 2cp3A10 GLY 66 H 0.17 0.01 0.14 -0.55 8.43 8.21 2cp3A10 GLY 66 HA2 0.11 0.16 0.61 -0.51 4.01 4.37 2cp3A10 GLY 66 HA3 0.11 -0.09 0.41 -0.51 4.01 3.93 2cp3A10 LEU 67 H -0.05 0.41 0.27 -0.55 8.37 8.46 2cp3A10 LEU 67 HA 0.06 -0.06 0.86 -0.75 4.35 4.45 2cp3A10 LEU 67 HB2 0.03 0.06 -0.15 -0.04 1.64 1.54 2cp3A10 LEU 67 HB3 0.03 0.02 0.19 -0.04 1.64 1.84 2cp3A10 LEU 67 HG 0.09 0.05 -0.11 -0.04 1.64 1.63 2cp3A10 LEU 67 HD13 0.07 -0.03 0.18 -0.04 0.93 1.10 2cp3A10 LEU 67 HD23 0.04 0.04 0.01 -0.04 0.89 0.93 2cp3A10 PHE 68 H 0.24 0.10 0.12 -0.55 8.34 8.25 2cp3A10 PHE 68 HA 0.23 0.05 0.53 -0.75 4.62 4.67 2cp3A10 PHE 68 HB2 0.06 0.01 0.10 -0.04 3.15 3.28 2cp3A10 PHE 68 HB3 0.20 0.03 -0.11 -0.04 3.06 3.13 2cp3A10 PHE 68 HD2 0.10 0.01 -0.12 -0.04 7.28 7.24 2cp3A10 PHE 68 HE2 -0.03 -0.03 -0.16 -0.04 7.38 7.12 2cp3A10 PHE 68 HZ 0.02 0.10 -0.20 -0.04 7.32 7.20 2cp3A10 ALA 69 H 0.41 0.31 0.17 -0.55 8.40 8.74 2cp3A10 ALA 69 HA 0.41 0.15 0.71 -0.75 4.34 4.86 2cp3A10 ALA 69 HB3 0.09 0.02 -0.11 -0.04 1.41 1.37 2cp3A10 PRO 70 HA -0.97 0.22 0.58 -0.51 4.44 3.76 2cp3A10 PRO 70 HB2 -1.27 -0.12 0.06 -0.04 2.28 0.90 2cp3A10 PRO 70 HB3 -1.06 0.08 0.19 -0.04 2.02 1.19 2cp3A10 PRO 70 HG2 -0.35 0.07 0.10 -0.04 2.03 1.81 2cp3A10 PRO 70 HG3 -1.24 0.07 0.11 -0.04 2.03 0.93 2cp3A10 PRO 70 HD2 -0.18 0.14 0.20 -0.04 3.68 3.80 2cp3A10 PRO 70 HD3 -0.11 0.17 0.19 -0.04 3.65 3.86 2cp3A10 ILE 71 H -0.40 0.38 0.20 -0.55 8.25 7.87 2cp3A10 ILE 71 HA -0.12 0.12 0.39 -0.75 4.18 3.82 2cp3A10 ILE 71 HB -0.08 -0.01 -0.02 -0.04 1.89 1.74 2cp3A10 ILE 71 HG12 -0.03 0.04 -0.14 -0.04 1.49 1.32 2cp3A10 ILE 71 HG13 -0.05 0.07 -0.03 -0.04 1.21 1.16 2cp3A10 ILE 71 HG23 -0.06 0.01 0.04 -0.04 0.93 0.87 2cp3A10 ILE 71 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2cp3A10 HIS 72 H -0.39 0.05 -0.08 -0.55 8.41 7.44 2cp3A10 HIS 72 HA -0.06 0.13 0.38 -0.75 4.63 4.33 2cp3A10 HIS 72 HB2 -0.06 0.06 0.03 -0.04 3.26 3.25 2cp3A10 HIS 72 HB3 -0.08 -0.01 0.09 -0.04 3.20 3.16 2cp3A10 HIS 72 HD2 -0.15 -0.01 0.08 -0.04 6.97 6.84 2cp3A10 HIS 72 HE1 -0.16 0.03 0.01 -0.04 7.75 7.59 2cp3A10 LYS 73 H -0.55 -0.00 -0.69 -0.55 8.42 6.62 2cp3A10 LYS 73 HA -0.02 0.09 0.53 -0.75 4.32 4.17 2cp3A10 LYS 73 HB2 -0.24 0.13 0.03 -0.04 1.87 1.75 2cp3A10 LYS 73 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.68 2cp3A10 LYS 73 HG2 0.06 -0.01 -0.09 -0.04 1.46 1.37 2cp3A10 LYS 73 HG3 -0.28 -0.07 0.04 -0.04 1.46 1.10 2cp3A10 LYS 73 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 2cp3A10 LYS 73 HD3 0.02 0.03 0.02 -0.04 1.68 1.72 2cp3A10 LYS 73 HE2 0.07 -0.04 0.02 -0.04 2.99 3.00 2cp3A10 LYS 73 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 2cp3A10 VAL 74 H -0.13 0.23 -0.25 -0.55 8.24 7.54 2cp3A10 VAL 74 HA -0.03 0.01 0.50 -0.75 4.13 3.86 2cp3A10 VAL 74 HB -0.05 0.06 0.08 -0.04 2.12 2.17 2cp3A10 VAL 74 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2cp3A10 VAL 74 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.77 2cp3A10 ILE 75 H -0.01 0.25 0.24 -0.55 8.25 8.18 2cp3A10 ILE 75 HA -0.01 0.20 0.92 -0.75 4.18 4.54 2cp3A10 ILE 75 HB -0.00 -0.05 0.09 -0.04 1.89 1.88 2cp3A10 ILE 75 HG12 -0.00 -0.01 -0.09 -0.04 1.49 1.35 2cp3A10 ILE 75 HG13 -0.01 0.08 -0.67 -0.04 1.21 0.57 2cp3A10 ILE 75 HG23 -0.00 0.05 0.05 -0.04 0.93 0.98 2cp3A10 ILE 75 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 2cp3A10 ARG 76 H -0.01 0.19 0.19 -0.55 8.46 8.28 2cp3A10 ARG 76 HA -0.01 0.24 0.98 -0.75 4.34 4.80 2cp3A10 ARG 76 HB2 -0.01 0.02 0.11 -0.04 1.90 1.97 2cp3A10 ARG 76 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.77 2cp3A10 ARG 76 HG2 -0.01 -0.10 0.14 -0.04 1.67 1.66 2cp3A10 ARG 76 HG3 -0.01 0.12 0.08 -0.04 1.67 1.81 2cp3A10 ARG 76 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.17 2cp3A10 ARG 76 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2cp3A10 ILE 77 H -0.01 0.37 0.19 -0.55 8.25 8.25 2cp3A10 ILE 77 HA -0.00 0.17 0.67 -0.75 4.18 4.26 2cp3A10 ILE 77 HB -0.00 0.02 0.05 -0.04 1.89 1.93 2cp3A10 ILE 77 HG12 -0.00 -0.10 -0.41 -0.04 1.49 0.94 2cp3A10 ILE 77 HG13 -0.00 0.17 -0.37 -0.04 1.21 0.97 2cp3A10 ILE 77 HG23 -0.00 -0.02 -0.32 -0.04 0.93 0.54 2cp3A10 ILE 77 HD13 0.00 -0.01 -0.24 -0.04 0.88 0.59 2cp3A10 GLY 78 H -0.01 0.00 0.09 -0.55 8.43 7.97 2cp3A10 GLY 78 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.86 2cp3A10 GLY 78 HA3 -0.00 0.04 0.43 -0.51 4.01 3.97 2cp3A10 SER 79 H -0.00 0.16 0.27 -0.55 8.46 8.34 2cp3A10 SER 79 HA -0.00 0.14 0.76 -0.75 4.49 4.63 2cp3A10 SER 79 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2cp3A10 SER 79 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.83 2cp3A10 GLY 80 H 0.00 0.13 0.05 -0.55 8.43 8.06 2cp3A10 GLY 80 HA2 0.00 0.18 0.92 -0.51 4.01 4.60 2cp3A10 GLY 80 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 2cp3A10 PRO 81 HA 0.00 0.10 0.42 -0.51 4.44 4.45 2cp3A10 PRO 81 HB2 0.00 -0.09 -0.04 -0.04 2.28 2.11 2cp3A10 PRO 81 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 2cp3A10 PRO 81 HG2 0.00 0.01 -0.14 -0.04 2.03 1.86 2cp3A10 PRO 81 HG3 0.01 0.12 -0.01 -0.04 2.03 2.11 2cp3A10 PRO 81 HD2 0.00 0.05 0.15 -0.04 3.68 3.84 2cp3A10 PRO 81 HD3 0.00 0.14 0.13 -0.04 3.65 3.89 2cp3A10 SER 82 H 0.00 0.05 0.11 -0.55 8.46 8.08 2cp3A10 SER 82 HA 0.00 0.25 0.91 -0.75 4.49 4.89 2cp3A10 SER 82 HB2 0.00 -0.05 0.15 -0.04 3.95 4.00 2cp3A10 SER 82 HB3 0.00 0.02 0.01 -0.04 3.93 3.91 2cp3A10 SER 83 H 0.00 0.09 0.12 -0.55 8.46 8.12 2cp3A10 SER 83 HA 0.00 0.17 0.89 -0.75 4.49 4.80 2cp3A10 SER 83 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2cp3A10 SER 83 HB3 0.00 0.03 -0.00 -0.04 3.93 3.92 2cp3A10 GLY 84 H 0.00 0.17 -0.03 -0.55 8.43 8.03 2cp3A10 GLY 84 HA2 0.00 0.07 0.14 -0.51 4.01 3.72 2cp3A10 GLY 84 HA3 0.00 0.23 0.69 -0.51 4.01 4.42