============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 35 1.000 -3.620 -7.270 3.398 -99.200 -91.000 PHE 41 1.000 -9.256 -9.210 -3.735 -99.200 -91.000 TRP 46 1.040 -2.678 -9.484 -5.490 -99.200 -91.000 TRP6 46 1.020 -3.361 -8.215 -7.358 -99.200 -91.000 TYR 67 0.840 -8.585 -6.694 1.676 -99.200 -91.000 PHE 68 1.000 -7.300 -0.353 3.011 -99.200 -91.000 PHE 77 1.000 -6.836 -3.464 -1.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cp0A12 GLY 1 HA2 0.00 0.00 0.20 -0.51 4.01 3.70 2cp0A12 GLY 1 HA3 0.00 -0.05 0.11 -0.51 4.01 3.56 2cp0A12 SER 2 H 0.00 0.12 0.04 -0.55 8.46 8.07 2cp0A12 SER 2 HA 0.00 -0.09 0.39 -0.75 4.49 4.04 2cp0A12 SER 2 HB2 -0.00 0.29 -0.03 -0.04 3.95 4.17 2cp0A12 SER 2 HB3 -0.00 -0.15 0.08 -0.04 3.93 3.82 2cp0A12 SER 3 H 0.00 0.13 -0.02 -0.55 8.46 8.03 2cp0A12 SER 3 HA -0.00 0.08 0.59 -0.75 4.49 4.40 2cp0A12 SER 3 HB2 -0.00 0.02 0.01 -0.04 3.95 3.94 2cp0A12 SER 3 HB3 -0.00 0.17 -0.06 -0.04 3.93 4.00 2cp0A12 GLY 4 H -0.00 0.05 0.04 -0.55 8.43 7.97 2cp0A12 GLY 4 HA2 -0.00 0.11 0.35 -0.51 4.01 3.96 2cp0A12 GLY 4 HA3 0.00 0.11 0.46 -0.51 4.01 4.07 2cp0A12 SER 5 H -0.00 -0.12 0.10 -0.55 8.46 7.90 2cp0A12 SER 5 HA -0.00 0.30 0.94 -0.75 4.49 4.98 2cp0A12 SER 5 HB2 -0.00 0.01 -0.08 -0.04 3.95 3.84 2cp0A12 SER 5 HB3 -0.00 -0.10 0.02 -0.04 3.93 3.82 2cp0A12 SER 6 H -0.00 -0.08 0.08 -0.55 8.46 7.92 2cp0A12 SER 6 HA -0.00 -0.01 0.34 -0.75 4.49 4.07 2cp0A12 SER 6 HB2 -0.00 0.17 0.29 -0.04 3.95 4.36 2cp0A12 SER 6 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 2cp0A12 GLY 7 H -0.00 0.04 -0.08 -0.55 8.43 7.84 2cp0A12 GLY 7 HA2 -0.00 0.08 0.45 -0.51 4.01 4.03 2cp0A12 GLY 7 HA3 -0.00 0.09 0.28 -0.51 4.01 3.88 2cp0A12 GLY 8 H -0.01 0.13 0.00 -0.55 8.43 8.01 2cp0A12 GLY 8 HA2 -0.01 0.18 0.69 -0.51 4.01 4.36 2cp0A12 GLY 8 HA3 -0.01 -0.05 0.42 -0.51 4.01 3.86 2cp0A12 ASN 9 H -0.02 0.10 0.14 -0.55 8.53 8.21 2cp0A12 ASN 9 HA -0.03 0.16 0.58 -0.75 4.76 4.72 2cp0A12 ASN 9 HB2 -0.03 0.08 0.14 -0.04 2.88 3.03 2cp0A12 ASN 9 HB3 -0.03 -0.35 0.05 -0.04 2.79 2.42 2cp0A12 ASN 9 HD21 -0.08 -0.27 0.07 -0.04 7.03 6.72 2cp0A12 ASN 9 HD22 -0.12 0.16 0.08 -0.04 7.74 7.81 2cp0A12 LEU 10 H -0.03 0.10 0.23 -0.55 8.37 8.13 2cp0A12 LEU 10 HA -0.01 0.28 0.78 -0.75 4.35 4.65 2cp0A12 LEU 10 HB2 -0.01 0.10 0.05 -0.04 1.64 1.75 2cp0A12 LEU 10 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 2cp0A12 LEU 10 HG -0.00 -0.00 0.04 -0.04 1.64 1.64 2cp0A12 LEU 10 HD13 -0.00 0.03 0.00 -0.04 0.93 0.91 2cp0A12 LEU 10 HD23 0.01 0.00 -0.04 -0.04 0.89 0.81 2cp0A12 MET 11 H -0.02 -0.02 0.13 -0.55 8.47 8.01 2cp0A12 MET 11 HA -0.01 0.27 0.73 -0.75 4.52 4.76 2cp0A12 MET 11 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.13 2cp0A12 MET 11 HB3 -0.01 0.06 -0.01 -0.04 2.03 2.03 2cp0A12 MET 11 HG2 0.00 -0.04 -0.01 -0.04 2.63 2.54 2cp0A12 MET 11 HG3 0.02 0.05 0.07 -0.04 2.56 2.66 2cp0A12 MET 11 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.05 2cp0A12 LEU 12 H -0.03 0.05 0.01 -0.55 8.37 7.85 2cp0A12 LEU 12 HA -0.02 0.09 0.37 -0.75 4.35 4.04 2cp0A12 LEU 12 HB2 -0.03 -0.10 0.06 -0.04 1.64 1.53 2cp0A12 LEU 12 HB3 -0.02 0.33 0.06 -0.04 1.64 1.97 2cp0A12 LEU 12 HG -0.05 -0.11 -0.02 -0.04 1.64 1.43 2cp0A12 LEU 12 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 2cp0A12 LEU 12 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.69 2cp0A12 SER 13 H -0.02 -0.01 -0.72 -0.55 8.46 7.17 2cp0A12 SER 13 HA -0.01 0.08 0.29 -0.75 4.49 4.10 2cp0A12 SER 13 HB2 -0.01 0.02 0.00 -0.04 3.95 3.93 2cp0A12 SER 13 HB3 -0.01 0.18 -0.02 -0.04 3.93 4.04 2cp0A12 ALA 14 H -0.01 0.19 -0.55 -0.55 8.40 7.49 2cp0A12 ALA 14 HA -0.01 0.16 0.62 -0.75 4.34 4.35 2cp0A12 ALA 14 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2cp0A12 LEU 15 H -0.01 0.20 -0.08 -0.55 8.37 7.93 2cp0A12 LEU 15 HA -0.01 0.08 0.45 -0.75 4.35 4.12 2cp0A12 LEU 15 HB2 -0.01 -0.09 0.11 -0.04 1.64 1.61 2cp0A12 LEU 15 HB3 -0.01 0.00 -0.08 -0.04 1.64 1.51 2cp0A12 LEU 15 HG -0.01 0.14 -0.05 -0.04 1.64 1.67 2cp0A12 LEU 15 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.70 2cp0A12 LEU 15 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2cp0A12 GLY 16 H -0.01 0.61 -0.02 -0.55 8.43 8.47 2cp0A12 GLY 16 HA2 -0.01 0.04 0.21 -0.51 4.01 3.74 2cp0A12 GLY 16 HA3 -0.01 0.16 0.65 -0.51 4.01 4.30 2cp0A12 LEU 17 H -0.01 0.18 0.11 -0.55 8.37 8.10 2cp0A12 LEU 17 HA -0.01 0.20 0.75 -0.75 4.35 4.54 2cp0A12 LEU 17 HB2 -0.01 0.03 -0.34 -0.04 1.64 1.29 2cp0A12 LEU 17 HB3 -0.01 -0.06 -0.16 -0.04 1.64 1.38 2cp0A12 LEU 17 HG -0.01 0.06 0.06 -0.04 1.64 1.72 2cp0A12 LEU 17 HD13 -0.01 0.02 0.06 -0.04 0.93 0.96 2cp0A12 LEU 17 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2cp0A12 ARG 18 H -0.01 0.18 0.12 -0.55 8.46 8.20 2cp0A12 ARG 18 HA -0.01 0.14 0.90 -0.75 4.34 4.62 2cp0A12 ARG 18 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.88 2cp0A12 ARG 18 HB3 -0.01 0.15 -0.02 -0.04 1.80 1.88 2cp0A12 ARG 18 HG2 -0.01 -0.07 0.09 -0.04 1.67 1.65 2cp0A12 ARG 18 HG3 -0.01 0.01 -0.10 -0.04 1.67 1.54 2cp0A12 ARG 18 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2cp0A12 ARG 18 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 2cp0A12 LEU 19 H -0.01 0.10 0.13 -0.55 8.37 8.05 2cp0A12 LEU 19 HA -0.01 0.07 0.40 -0.75 4.35 4.06 2cp0A12 LEU 19 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 2cp0A12 LEU 19 HB3 0.01 0.15 -0.00 -0.04 1.64 1.76 2cp0A12 LEU 19 HG -0.02 -0.10 -0.05 -0.04 1.64 1.43 2cp0A12 LEU 19 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 2cp0A12 LEU 19 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 2cp0A12 GLY 20 H -0.01 0.43 0.17 -0.55 8.43 8.47 2cp0A12 GLY 20 HA2 -0.02 0.07 0.45 -0.51 4.01 4.01 2cp0A12 GLY 20 HA3 -0.00 0.09 0.74 -0.51 4.01 4.32 2cp0A12 ASP 21 H -0.01 0.17 -0.66 -0.55 8.40 7.35 2cp0A12 ASP 21 HA -0.01 0.04 0.40 -0.75 4.63 4.30 2cp0A12 ASP 21 HB2 -0.01 0.03 0.04 -0.04 2.71 2.72 2cp0A12 ASP 21 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 2cp0A12 ARG 22 H -0.01 0.07 0.21 -0.55 8.46 8.18 2cp0A12 ARG 22 HA -0.03 0.15 0.87 -0.75 4.34 4.58 2cp0A12 ARG 22 HB2 -0.01 -0.05 0.20 -0.04 1.90 2.00 2cp0A12 ARG 22 HB3 -0.02 0.05 0.18 -0.04 1.80 1.97 2cp0A12 ARG 22 HG2 -0.02 0.09 0.08 -0.04 1.67 1.78 2cp0A12 ARG 22 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.65 2cp0A12 ARG 22 HD2 -0.01 0.01 0.07 -0.04 3.22 3.24 2cp0A12 ARG 22 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 2cp0A12 VAL 23 H -0.02 0.66 0.34 -0.55 8.24 8.66 2cp0A12 VAL 23 HA -0.01 0.04 0.90 -0.75 4.13 4.31 2cp0A12 VAL 23 HB -0.01 0.02 0.08 -0.04 2.12 2.17 2cp0A12 VAL 23 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.60 2cp0A12 VAL 23 HG23 -0.02 -0.02 -0.37 -0.04 0.95 0.49 2cp0A12 LEU 24 H -0.01 0.78 0.18 -0.55 8.37 8.77 2cp0A12 LEU 24 HA -0.01 0.37 0.97 -0.75 4.35 4.93 2cp0A12 LEU 24 HB2 -0.01 0.03 -0.65 -0.04 1.64 0.97 2cp0A12 LEU 24 HB3 -0.01 -0.17 -0.17 -0.04 1.64 1.26 2cp0A12 LEU 24 HG -0.01 -0.06 -0.35 -0.04 1.64 1.18 2cp0A12 LEU 24 HD13 -0.01 0.04 -0.17 -0.04 0.93 0.75 2cp0A12 LEU 24 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.65 2cp0A12 LEU 25 H -0.01 0.68 -0.08 -0.55 8.37 8.42 2cp0A12 LEU 25 HA -0.00 0.18 0.76 -0.75 4.35 4.54 2cp0A12 LEU 25 HB2 -0.01 -0.06 -0.07 -0.04 1.64 1.46 2cp0A12 LEU 25 HB3 -0.00 0.04 -0.07 -0.04 1.64 1.58 2cp0A12 LEU 25 HG -0.01 -0.02 -0.41 -0.04 1.64 1.16 2cp0A12 LEU 25 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.66 2cp0A12 LEU 25 HD23 -0.01 0.02 -0.26 -0.04 0.89 0.61 2cp0A12 ASP 26 H 0.00 0.29 0.06 -0.55 8.40 8.20 2cp0A12 ASP 26 HA 0.00 0.08 0.26 -0.75 4.63 4.22 2cp0A12 ASP 26 HB2 0.00 -0.04 -0.21 -0.04 2.71 2.43 2cp0A12 ASP 26 HB3 0.00 0.04 0.13 -0.04 2.70 2.84 2cp0A12 GLY 27 H -0.00 0.10 -0.61 -0.55 8.43 7.37 2cp0A12 GLY 27 HA2 -0.00 0.02 0.07 -0.51 4.01 3.59 2cp0A12 GLY 27 HA3 -0.00 0.06 0.25 -0.51 4.01 3.80 2cp0A12 GLN 28 H -0.00 0.24 -0.68 -0.55 8.47 7.48 2cp0A12 GLN 28 HA -0.00 0.11 0.58 -0.75 4.36 4.29 2cp0A12 GLN 28 HB2 -0.00 -0.05 -0.02 -0.04 2.15 2.04 2cp0A12 GLN 28 HB3 -0.00 -0.06 -0.04 -0.04 2.02 1.88 2cp0A12 GLN 28 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.40 2cp0A12 GLN 28 HG3 -0.00 0.15 -0.56 -0.04 2.39 1.93 2cp0A12 GLN 28 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2cp0A12 GLN 28 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.58 2cp0A12 LYS 29 H -0.00 0.28 0.16 -0.55 8.42 8.30 2cp0A12 LYS 29 HA -0.01 0.06 0.44 -0.75 4.32 4.05 2cp0A12 LYS 29 HB2 -0.00 0.11 0.10 -0.04 1.87 2.03 2cp0A12 LYS 29 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 2cp0A12 LYS 29 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2cp0A12 LYS 29 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 2cp0A12 LYS 29 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 2cp0A12 LYS 29 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2cp0A12 LYS 29 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2cp0A12 LYS 29 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 2cp0A12 THR 30 H -0.01 0.13 0.26 -0.55 8.28 8.11 2cp0A12 THR 30 HA -0.01 0.31 1.11 -0.75 4.39 5.05 2cp0A12 THR 30 HB -0.01 0.03 0.06 -0.04 4.32 4.36 2cp0A12 THR 30 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 2cp0A12 GLY 31 H -0.02 0.49 0.30 -0.55 8.43 8.65 2cp0A12 GLY 31 HA2 -0.04 0.23 0.77 -0.51 4.01 4.47 2cp0A12 GLY 31 HA3 -0.04 -0.02 0.21 -0.51 4.01 3.65 2cp0A12 THR 32 H -0.08 0.47 0.24 -0.55 8.28 8.36 2cp0A12 THR 32 HA -0.05 0.18 1.02 -0.75 4.39 4.79 2cp0A12 THR 32 HB -0.09 -0.08 0.13 -0.04 4.32 4.23 2cp0A12 THR 32 HG23 -0.05 0.04 -0.06 -0.04 1.22 1.11 2cp0A12 LEU 33 H -0.04 0.70 0.15 -0.55 8.37 8.62 2cp0A12 LEU 33 HA -0.06 0.02 0.54 -0.75 4.35 4.10 2cp0A12 LEU 33 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.57 2cp0A12 LEU 33 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.64 2cp0A12 LEU 33 HG 0.01 -0.04 -0.28 -0.04 1.64 1.28 2cp0A12 LEU 33 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 2cp0A12 LEU 33 HD23 -0.01 -0.02 -0.25 -0.04 0.89 0.57 2cp0A12 ARG 34 H -0.09 0.55 0.52 -0.55 8.46 8.88 2cp0A12 ARG 34 HA -0.02 0.16 0.99 -0.75 4.34 4.71 2cp0A12 ARG 34 HB2 -0.67 -0.04 0.02 -0.04 1.90 1.17 2cp0A12 ARG 34 HB3 -0.15 0.01 0.04 -0.04 1.80 1.65 2cp0A12 ARG 34 HG2 -0.21 0.07 -0.27 -0.04 1.67 1.22 2cp0A12 ARG 34 HG3 -0.53 0.00 -0.00 -0.04 1.67 1.10 2cp0A12 ARG 34 HD2 -0.33 0.04 -0.04 -0.04 3.22 2.84 2cp0A12 ARG 34 HD3 -1.17 -0.08 -0.12 -0.04 3.22 1.81 2cp0A12 PHE 35 H 0.20 0.50 0.41 -0.55 8.34 8.90 2cp0A12 PHE 35 HA 0.18 0.24 0.94 -0.75 4.62 5.22 2cp0A12 PHE 35 HB2 0.54 0.17 -0.07 -0.04 3.15 3.75 2cp0A12 PHE 35 HB3 0.59 -0.15 0.09 -0.04 3.06 3.55 2cp0A12 PHE 35 HD2 0.30 -0.03 -0.14 -0.04 7.28 7.38 2cp0A12 PHE 35 HE2 0.10 0.02 -0.21 -0.04 7.38 7.25 2cp0A12 PHE 35 HZ 0.03 0.17 0.02 -0.04 7.32 7.50 2cp0A12 CYS 36 H -1.05 0.31 0.18 -0.55 8.50 7.39 2cp0A12 CYS 36 HA 0.01 0.12 0.73 -0.75 4.58 4.69 2cp0A12 CYS 36 HB2 -0.04 0.12 -0.28 -0.04 2.97 2.74 2cp0A12 CYS 36 HB3 -0.13 -0.06 -0.01 -0.04 2.97 2.73 2cp0A12 GLY 37 H 0.05 0.54 0.31 -0.55 8.43 8.78 2cp0A12 GLY 37 HA2 -0.00 -0.10 0.40 -0.51 4.01 3.80 2cp0A12 GLY 37 HA3 -0.09 0.17 1.06 -0.51 4.01 4.64 2cp0A12 THR 38 H 0.11 0.15 0.19 -0.55 8.28 8.18 2cp0A12 THR 38 HA 0.27 0.23 0.94 -0.75 4.39 5.07 2cp0A12 THR 38 HB 0.09 0.16 0.08 -0.04 4.32 4.61 2cp0A12 THR 38 HG23 0.11 0.05 -0.01 -0.04 1.22 1.33 2cp0A12 THR 39 H 0.08 0.23 0.11 -0.55 8.28 8.15 2cp0A12 THR 39 HA -0.15 0.24 0.84 -0.75 4.39 4.57 2cp0A12 THR 39 HB -1.27 -0.22 0.05 -0.04 4.32 2.83 2cp0A12 THR 39 HG23 -0.30 0.04 -0.27 -0.04 1.22 0.66 2cp0A12 GLU 40 H -0.60 0.10 0.13 -0.55 8.60 7.68 2cp0A12 GLU 40 HA -0.15 0.25 0.74 -0.75 4.29 4.38 2cp0A12 GLU 40 HB2 -0.22 -0.01 0.09 -0.04 2.09 1.91 2cp0A12 GLU 40 HB3 -0.13 0.01 -0.02 -0.04 1.99 1.81 2cp0A12 GLU 40 HG2 -0.09 0.04 0.05 -0.04 2.34 2.30 2cp0A12 GLU 40 HG3 -0.09 0.02 0.01 -0.04 2.34 2.24 2cp0A12 PHE 41 H -1.07 -0.01 -0.01 -0.55 8.34 6.70 2cp0A12 PHE 41 HA -0.09 0.24 0.71 -0.75 4.62 4.73 2cp0A12 PHE 41 HB2 -0.17 0.04 0.18 -0.04 3.15 3.16 2cp0A12 PHE 41 HB3 -0.13 0.03 0.04 -0.04 3.06 2.95 2cp0A12 PHE 41 HD2 -0.32 0.04 -0.12 -0.04 7.28 6.83 2cp0A12 PHE 41 HE2 -0.59 0.03 -0.08 -0.04 7.38 6.70 2cp0A12 PHE 41 HZ -0.94 0.01 -0.10 -0.04 7.32 6.25 2cp0A12 ALA 42 H -0.15 0.32 -0.79 -0.55 8.40 7.23 2cp0A12 ALA 42 HA 0.09 0.10 0.37 -0.75 4.34 4.15 2cp0A12 ALA 42 HB3 -0.08 0.01 -0.24 -0.04 1.41 1.06 2cp0A12 SER 43 H 0.19 0.17 0.02 -0.55 8.46 8.30 2cp0A12 SER 43 HA 0.10 0.27 0.90 -0.75 4.49 5.01 2cp0A12 SER 43 HB2 0.09 -0.00 0.13 -0.04 3.95 4.12 2cp0A12 SER 43 HB3 0.06 0.04 0.17 -0.04 3.93 4.16 2cp0A12 GLY 44 H 0.42 0.05 -0.35 -0.55 8.43 8.00 2cp0A12 GLY 44 HA2 0.08 0.26 0.83 -0.51 4.01 4.67 2cp0A12 GLY 44 HA3 0.10 -0.01 0.30 -0.51 4.01 3.88 2cp0A12 GLN 45 H -0.21 0.14 0.13 -0.55 8.47 7.98 2cp0A12 GLN 45 HA 0.04 0.26 0.86 -0.75 4.36 4.77 2cp0A12 GLN 45 HB2 -0.17 -0.03 0.20 -0.04 2.15 2.11 2cp0A12 GLN 45 HB3 -0.10 -0.09 0.05 -0.04 2.02 1.84 2cp0A12 GLN 45 HG2 -0.03 0.00 0.02 -0.04 2.40 2.35 2cp0A12 GLN 45 HG3 -0.00 0.08 -0.05 -0.04 2.39 2.38 2cp0A12 GLN 45 HE21 0.01 0.05 -0.19 -0.04 6.97 6.79 2cp0A12 GLN 45 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.66 2cp0A12 TRP 46 H 0.26 0.70 0.34 -0.55 7.97 8.73 2cp0A12 TRP 46 HA 0.13 0.21 0.52 -0.75 4.62 4.73 2cp0A12 TRP 46 HB2 0.17 -0.00 -0.26 -0.04 3.23 3.10 2cp0A12 TRP 46 HB3 0.23 -0.02 -0.22 -0.04 3.23 3.18 2cp0A12 TRP 46 HD1 0.06 0.12 -0.52 -0.04 7.22 6.84 2cp0A12 TRP 46 HE1 0.07 -0.16 -0.22 -0.04 10.20 9.84 2cp0A12 TRP 46 HE3 0.19 -0.01 -0.50 -0.04 7.59 7.24 2cp0A12 TRP 46 HZ2 0.09 -0.01 -0.05 -0.04 7.44 7.42 2cp0A12 TRP 46 HZ3 0.11 0.09 0.09 -0.04 7.13 7.39 2cp0A12 TRP 46 HH2 0.08 0.02 -0.00 -0.04 7.19 7.24 2cp0A12 VAL 47 H 0.50 0.47 0.17 -0.55 8.24 8.83 2cp0A12 VAL 47 HA 0.42 0.01 0.60 -0.75 4.13 4.41 2cp0A12 VAL 47 HB 0.14 0.11 -0.01 -0.04 2.12 2.32 2cp0A12 VAL 47 HG13 0.09 -0.05 -0.12 -0.04 0.97 0.86 2cp0A12 VAL 47 HG23 0.12 -0.04 -0.20 -0.04 0.95 0.79 2cp0A12 GLY 48 H 0.57 0.32 0.03 -0.55 8.43 8.80 2cp0A12 GLY 48 HA2 -0.25 0.36 1.00 -0.51 4.01 4.61 2cp0A12 GLY 48 HA3 0.41 -0.03 0.32 -0.51 4.01 4.20 2cp0A12 VAL 49 H -0.23 0.61 0.35 -0.55 8.24 8.42 2cp0A12 VAL 49 HA -0.20 0.24 0.99 -0.75 4.13 4.40 2cp0A12 VAL 49 HB -0.07 -0.02 -0.10 -0.04 2.12 1.90 2cp0A12 VAL 49 HG13 -0.07 -0.01 -0.40 -0.04 0.97 0.45 2cp0A12 VAL 49 HG23 -0.01 0.04 -0.43 -0.04 0.95 0.51 2cp0A12 GLU 50 H -0.23 0.61 0.29 -0.55 8.60 8.73 2cp0A12 GLU 50 HA -0.12 0.23 0.82 -0.75 4.29 4.46 2cp0A12 GLU 50 HB2 -0.24 -0.02 0.17 -0.04 2.09 1.95 2cp0A12 GLU 50 HB3 -0.10 -0.05 0.10 -0.04 1.99 1.90 2cp0A12 GLU 50 HG2 -0.03 0.18 0.10 -0.04 2.34 2.55 2cp0A12 GLU 50 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.27 2cp0A12 LEU 51 H -0.04 0.33 0.16 -0.55 8.37 8.27 2cp0A12 LEU 51 HA -0.03 -0.01 0.57 -0.75 4.35 4.13 2cp0A12 LEU 51 HB2 -0.01 0.15 0.19 -0.04 1.64 1.92 2cp0A12 LEU 51 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 2cp0A12 LEU 51 HG -0.03 -0.04 -0.09 -0.04 1.64 1.44 2cp0A12 LEU 51 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.72 2cp0A12 LEU 51 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2cp0A12 ASP 52 H -0.02 0.36 0.40 -0.55 8.40 8.59 2cp0A12 ASP 52 HA -0.02 0.06 0.41 -0.75 4.63 4.33 2cp0A12 ASP 52 HB2 -0.02 0.11 0.13 -0.04 2.71 2.90 2cp0A12 ASP 52 HB3 -0.01 -0.10 0.16 -0.04 2.70 2.71 2cp0A12 GLU 53 H -0.01 -0.05 -0.11 -0.55 8.60 7.88 2cp0A12 GLU 53 HA -0.00 0.20 0.73 -0.75 4.29 4.46 2cp0A12 GLU 53 HB2 -0.00 -0.09 0.03 -0.04 2.09 1.98 2cp0A12 GLU 53 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.99 2cp0A12 GLU 53 HG2 -0.00 -0.06 -0.08 -0.04 2.34 2.15 2cp0A12 GLU 53 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 2cp0A12 PRO 54 HA 0.00 0.20 0.41 -0.51 4.44 4.55 2cp0A12 PRO 54 HB2 0.00 0.02 0.25 -0.04 2.28 2.51 2cp0A12 PRO 54 HB3 0.00 0.02 0.13 -0.04 2.02 2.14 2cp0A12 PRO 54 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2cp0A12 PRO 54 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 2cp0A12 PRO 54 HD2 -0.00 0.02 0.16 -0.04 3.68 3.82 2cp0A12 PRO 54 HD3 0.00 0.16 0.20 -0.04 3.65 3.98 2cp0A12 GLU 55 H 0.00 0.74 0.27 -0.55 8.60 9.07 2cp0A12 GLU 55 HA 0.00 0.17 0.85 -0.75 4.29 4.55 2cp0A12 GLU 55 HB2 0.00 -0.04 -0.29 -0.04 2.09 1.72 2cp0A12 GLU 55 HB3 -0.00 -0.06 -0.11 -0.04 1.99 1.78 2cp0A12 GLU 55 HG2 0.00 -0.05 -0.05 -0.04 2.34 2.21 2cp0A12 GLU 55 HG3 0.00 -0.10 0.07 -0.04 2.34 2.27 2cp0A12 GLY 56 H 0.00 0.23 0.14 -0.55 8.43 8.26 2cp0A12 GLY 56 HA2 0.01 -0.01 0.21 -0.51 4.01 3.70 2cp0A12 GLY 56 HA3 0.01 0.06 0.61 -0.51 4.01 4.18 2cp0A12 LYS 57 H 0.01 0.10 0.22 -0.55 8.42 8.20 2cp0A12 LYS 57 HA -0.00 0.22 0.78 -0.75 4.32 4.56 2cp0A12 LYS 57 HB2 0.00 -0.02 -0.15 -0.04 1.87 1.66 2cp0A12 LYS 57 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2cp0A12 LYS 57 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 2cp0A12 LYS 57 HG3 -0.01 0.01 0.12 -0.04 1.46 1.54 2cp0A12 LYS 57 HD2 -0.00 0.14 0.09 -0.04 1.69 1.88 2cp0A12 LYS 57 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 2cp0A12 LYS 57 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 2cp0A12 LYS 57 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2cp0A12 ASN 58 H 0.02 0.11 0.31 -0.55 8.53 8.42 2cp0A12 ASN 58 HA -0.01 0.21 0.79 -0.75 4.76 5.00 2cp0A12 ASN 58 HB2 0.08 0.06 0.09 -0.04 2.88 3.07 2cp0A12 ASN 58 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 2cp0A12 ASN 58 HD21 0.03 0.01 0.17 -0.04 7.03 7.20 2cp0A12 ASN 58 HD22 -0.04 0.05 0.02 -0.04 7.74 7.73 2cp0A12 ASP 59 H -0.00 0.27 0.20 -0.55 8.40 8.31 2cp0A12 ASP 59 HA 0.04 0.22 0.77 -0.75 4.63 4.91 2cp0A12 ASP 59 HB2 0.00 -0.01 0.19 -0.04 2.71 2.85 2cp0A12 ASP 59 HB3 0.01 0.05 0.26 -0.04 2.70 2.99 2cp0A12 GLY 60 H 0.01 0.08 -0.59 -0.55 8.43 7.39 2cp0A12 GLY 60 HA2 -0.60 -0.02 0.20 -0.51 4.01 3.07 2cp0A12 GLY 60 HA3 -0.31 0.32 0.62 -0.51 4.01 4.13 2cp0A12 SER 61 H -0.06 0.14 -0.54 -0.55 8.46 7.45 2cp0A12 SER 61 HA 0.05 0.20 1.07 -0.75 4.49 5.05 2cp0A12 SER 61 HB2 -0.01 0.04 -0.18 -0.04 3.95 3.76 2cp0A12 SER 61 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 2cp0A12 VAL 62 H 0.09 0.78 0.21 -0.55 8.24 8.77 2cp0A12 VAL 62 HA -0.06 0.15 0.95 -0.75 4.13 4.41 2cp0A12 VAL 62 HB 0.14 -0.02 0.16 -0.04 2.12 2.35 2cp0A12 VAL 62 HG13 -0.30 0.01 -0.07 -0.04 0.97 0.56 2cp0A12 VAL 62 HG23 -0.27 0.01 -0.24 -0.04 0.95 0.42 2cp0A12 GLY 63 H -0.04 0.21 0.04 -0.55 8.43 8.09 2cp0A12 GLY 63 HA2 -0.03 0.07 0.36 -0.51 4.01 3.91 2cp0A12 GLY 63 HA3 -0.02 0.04 0.44 -0.51 4.01 3.96 2cp0A12 GLY 64 H -0.00 0.23 0.29 -0.55 8.43 8.40 2cp0A12 GLY 64 HA2 -0.02 0.22 0.83 -0.51 4.01 4.53 2cp0A12 GLY 64 HA3 -0.02 0.01 0.35 -0.51 4.01 3.85 2cp0A12 VAL 65 H 0.00 0.29 -0.33 -0.55 8.24 7.65 2cp0A12 VAL 65 HA -0.12 0.20 0.90 -0.75 4.13 4.35 2cp0A12 VAL 65 HB 0.10 -0.05 0.15 -0.04 2.12 2.28 2cp0A12 VAL 65 HG13 -0.55 0.01 -0.11 -0.04 0.97 0.28 2cp0A12 VAL 65 HG23 -0.05 0.06 -0.19 -0.04 0.95 0.72 2cp0A12 ARG 66 H -0.15 0.24 0.06 -0.55 8.46 8.06 2cp0A12 ARG 66 HA -0.01 0.05 0.83 -0.75 4.34 4.46 2cp0A12 ARG 66 HB2 -0.04 0.01 -0.06 -0.04 1.90 1.77 2cp0A12 ARG 66 HB3 -0.06 0.03 0.06 -0.04 1.80 1.79 2cp0A12 ARG 66 HG2 -0.01 -0.00 -0.37 -0.04 1.67 1.25 2cp0A12 ARG 66 HG3 -0.02 0.04 -0.08 -0.04 1.67 1.57 2cp0A12 ARG 66 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.08 2cp0A12 ARG 66 HD3 0.01 0.01 -0.15 -0.04 3.22 3.05 2cp0A12 TYR 67 H 0.04 0.29 0.17 -0.55 8.29 8.24 2cp0A12 TYR 67 HA -0.11 0.17 0.85 -0.75 4.56 4.72 2cp0A12 TYR 67 HB2 -0.55 0.21 0.12 -0.04 3.06 2.81 2cp0A12 TYR 67 HB3 0.08 -0.08 -0.01 -0.04 2.98 2.93 2cp0A12 TYR 67 HD2 -0.75 0.03 -0.01 -0.04 7.15 6.38 2cp0A12 TYR 67 HE2 -0.58 -0.00 -0.07 -0.04 6.85 6.16 2cp0A12 PHE 68 H -0.24 0.15 0.10 -0.55 8.34 7.79 2cp0A12 PHE 68 HA 0.10 0.11 0.29 -0.75 4.62 4.37 2cp0A12 PHE 68 HB2 0.09 -0.02 0.06 -0.04 3.15 3.25 2cp0A12 PHE 68 HB3 0.15 0.23 0.10 -0.04 3.06 3.50 2cp0A12 PHE 68 HD2 0.19 0.14 -0.51 -0.04 7.28 7.06 2cp0A12 PHE 68 HE2 0.13 -0.03 -0.19 -0.04 7.38 7.25 2cp0A12 PHE 68 HZ -0.54 -0.06 -0.18 -0.04 7.32 6.50 2cp0A12 ILE 69 H 0.30 0.21 0.09 -0.55 8.25 8.29 2cp0A12 ILE 69 HA 0.12 0.20 0.98 -0.75 4.18 4.73 2cp0A12 ILE 69 HB 0.10 0.01 0.12 -0.04 1.89 2.08 2cp0A12 ILE 69 HG12 0.06 0.05 -0.13 -0.04 1.49 1.42 2cp0A12 ILE 69 HG13 0.11 -0.13 -0.22 -0.04 1.21 0.93 2cp0A12 ILE 69 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 2cp0A12 ILE 69 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 2cp0A12 CYS 70 H 0.14 0.35 0.13 -0.55 8.50 8.57 2cp0A12 CYS 70 HA 0.10 0.18 0.74 -0.75 4.58 4.85 2cp0A12 CYS 70 HB2 0.10 0.13 -0.07 -0.04 2.97 3.09 2cp0A12 CYS 70 HB3 0.21 -0.03 -0.24 -0.04 2.97 2.87 2cp0A12 PRO 71 HA 0.03 0.04 0.30 -0.51 4.44 4.30 2cp0A12 PRO 71 HB2 0.02 0.14 -0.09 -0.04 2.28 2.31 2cp0A12 PRO 71 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 2cp0A12 PRO 71 HG2 0.02 0.09 -0.12 -0.04 2.03 1.98 2cp0A12 PRO 71 HG3 0.02 0.05 0.00 -0.04 2.03 2.06 2cp0A12 PRO 71 HD2 0.04 0.10 0.15 -0.04 3.68 3.94 2cp0A12 PRO 71 HD3 0.04 0.12 0.11 -0.04 3.65 3.87 2cp0A12 PRO 72 HA 0.02 -0.04 0.35 -0.51 4.44 4.25 2cp0A12 PRO 72 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2cp0A12 PRO 72 HB3 0.01 -0.01 0.08 -0.04 2.02 2.07 2cp0A12 PRO 72 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 2cp0A12 PRO 72 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2cp0A12 PRO 72 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 2cp0A12 PRO 72 HD3 0.02 0.10 0.15 -0.04 3.65 3.88 2cp0A12 LYS 73 H 0.02 0.05 -0.01 -0.55 8.42 7.93 2cp0A12 LYS 73 HA 0.02 -0.09 0.01 -0.75 4.32 3.50 2cp0A12 LYS 73 HB2 0.01 0.27 -0.15 -0.04 1.87 1.96 2cp0A12 LYS 73 HB3 0.01 -0.06 -0.32 -0.04 1.79 1.38 2cp0A12 LYS 73 HG2 0.00 0.05 -0.19 -0.04 1.46 1.28 2cp0A12 LYS 73 HG3 0.00 -0.07 -0.33 -0.04 1.46 1.02 2cp0A12 LYS 73 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 2cp0A12 LYS 73 HD3 0.00 0.14 -0.06 -0.04 1.68 1.72 2cp0A12 LYS 73 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 2cp0A12 LYS 73 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2cp0A12 GLN 74 H 0.04 0.14 0.05 -0.55 8.47 8.15 2cp0A12 GLN 74 HA 0.01 0.43 0.60 -0.75 4.36 4.64 2cp0A12 GLN 74 HB2 0.02 0.08 -0.65 -0.04 2.15 1.56 2cp0A12 GLN 74 HB3 0.04 -0.11 -0.05 -0.04 2.02 1.86 2cp0A12 GLN 74 HG2 0.00 -0.12 0.10 -0.04 2.40 2.34 2cp0A12 GLN 74 HG3 -0.00 0.09 0.23 -0.04 2.39 2.66 2cp0A12 GLN 74 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 2cp0A12 GLN 74 HE22 0.00 -0.08 -0.10 -0.04 7.69 7.47 2cp0A12 GLY 75 H 0.03 0.11 0.23 -0.55 8.43 8.25 2cp0A12 GLY 75 HA2 -0.00 0.23 0.92 -0.51 4.01 4.65 2cp0A12 GLY 75 HA3 0.14 -0.05 0.24 -0.51 4.01 3.82 2cp0A12 LEU 76 H -0.18 0.55 0.27 -0.55 8.37 8.47 2cp0A12 LEU 76 HA -0.04 0.11 0.99 -0.75 4.35 4.65 2cp0A12 LEU 76 HB2 -0.02 0.01 -0.10 -0.04 1.64 1.49 2cp0A12 LEU 76 HB3 -0.04 0.05 0.04 -0.04 1.64 1.65 2cp0A12 LEU 76 HG 0.08 -0.04 -0.10 -0.04 1.64 1.55 2cp0A12 LEU 76 HD13 0.04 -0.00 0.00 -0.04 0.93 0.93 2cp0A12 LEU 76 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 2cp0A12 PHE 77 H 0.17 0.18 0.10 -0.55 8.34 8.24 2cp0A12 PHE 77 HA 0.22 0.46 1.01 -0.75 4.62 5.55 2cp0A12 PHE 77 HB2 0.03 -0.02 0.08 -0.04 3.15 3.21 2cp0A12 PHE 77 HB3 0.19 -0.02 -0.12 -0.04 3.06 3.06 2cp0A12 PHE 77 HD2 0.05 -0.02 -0.31 -0.04 7.28 6.96 2cp0A12 PHE 77 HE2 -0.04 -0.04 -0.18 -0.04 7.38 7.08 2cp0A12 PHE 77 HZ -0.70 0.11 -0.09 -0.04 7.32 6.60 2cp0A12 ALA 78 H 0.32 0.52 0.21 -0.55 8.40 8.90 2cp0A12 ALA 78 HA 0.52 0.19 0.90 -0.75 4.34 5.20 2cp0A12 ALA 78 HB3 0.12 0.03 -0.01 -0.04 1.41 1.52 2cp0A12 SER 79 H -0.16 0.10 0.16 -0.55 8.46 8.01 2cp0A12 SER 79 HA -0.26 0.27 0.44 -0.75 4.49 4.19 2cp0A12 SER 79 HB2 -0.22 -0.09 0.07 -0.04 3.95 3.67 2cp0A12 SER 79 HB3 -0.31 -0.05 0.18 -0.04 3.93 3.72 2cp0A12 VAL 80 H -0.10 0.17 0.02 -0.55 8.24 7.78 2cp0A12 VAL 80 HA -0.01 0.13 0.26 -0.75 4.13 3.75 2cp0A12 VAL 80 HB -0.02 0.10 -0.04 -0.04 2.12 2.11 2cp0A12 VAL 80 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.86 2cp0A12 VAL 80 HG23 -0.05 -0.03 0.01 -0.04 0.95 0.84 2cp0A12 SER 81 H -0.08 -0.00 -0.27 -0.55 8.46 7.56 2cp0A12 SER 81 HA -0.03 0.14 0.38 -0.75 4.49 4.22 2cp0A12 SER 81 HB2 -0.08 -0.08 0.08 -0.04 3.95 3.83 2cp0A12 SER 81 HB3 -0.05 0.04 -0.09 -0.04 3.93 3.78 2cp0A12 LYS 82 H -0.04 0.16 -0.60 -0.55 8.42 7.39 2cp0A12 LYS 82 HA -0.01 0.17 0.69 -0.75 4.32 4.42 2cp0A12 LYS 82 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 2cp0A12 LYS 82 HB3 0.01 -0.03 0.16 -0.04 1.79 1.88 2cp0A12 LYS 82 HG2 -0.03 0.02 -0.20 -0.04 1.46 1.21 2cp0A12 LYS 82 HG3 -0.04 -0.11 0.00 -0.04 1.46 1.27 2cp0A12 LYS 82 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2cp0A12 LYS 82 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2cp0A12 LYS 82 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2cp0A12 LYS 82 HE3 0.03 -0.07 0.04 -0.04 2.99 2.95 2cp0A12 ILE 83 H -0.01 0.44 -0.61 -0.55 8.25 7.53 2cp0A12 ILE 83 HA 0.00 0.11 0.78 -0.75 4.18 4.32 2cp0A12 ILE 83 HB -0.00 0.08 -0.04 -0.04 1.89 1.89 2cp0A12 ILE 83 HG12 0.01 0.06 -0.60 -0.04 1.49 0.91 2cp0A12 ILE 83 HG13 0.03 -0.09 -0.28 -0.04 1.21 0.83 2cp0A12 ILE 83 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 2cp0A12 ILE 83 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 2cp0A12 SER 84 H -0.00 0.25 0.24 -0.55 8.46 8.40 2cp0A12 SER 84 HA -0.01 0.18 0.75 -0.75 4.49 4.66 2cp0A12 SER 84 HB2 -0.01 0.06 -0.05 -0.04 3.95 3.91 2cp0A12 SER 84 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.94 2cp0A12 LYS 85 H -0.01 0.19 0.15 -0.55 8.42 8.20 2cp0A12 LYS 85 HA -0.01 0.12 0.62 -0.75 4.32 4.30 2cp0A12 LYS 85 HB2 -0.01 0.07 0.19 -0.04 1.87 2.09 2cp0A12 LYS 85 HB3 -0.01 -0.27 0.04 -0.04 1.79 1.51 2cp0A12 LYS 85 HG2 -0.01 0.00 0.03 -0.04 1.46 1.45 2cp0A12 LYS 85 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.37 2cp0A12 LYS 85 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 2cp0A12 LYS 85 HD3 -0.01 0.12 0.01 -0.04 1.68 1.76 2cp0A12 LYS 85 HE2 -0.01 0.21 -0.08 -0.04 2.99 3.08 2cp0A12 LYS 85 HE3 -0.01 -0.11 -0.04 -0.04 2.99 2.78 2cp0A12 ALA 86 H -0.01 0.31 0.08 -0.55 8.40 8.24 2cp0A12 ALA 86 HA -0.01 0.21 0.52 -0.75 4.34 4.32 2cp0A12 ALA 86 HB3 -0.01 0.08 -0.29 -0.04 1.41 1.14 2cp0A12 VAL 87 H -0.01 -0.02 -0.66 -0.55 8.24 7.00 2cp0A12 VAL 87 HA -0.01 0.23 0.67 -0.75 4.13 4.27 2cp0A12 VAL 87 HB -0.01 -0.06 -0.09 -0.04 2.12 1.92 2cp0A12 VAL 87 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.65 2cp0A12 VAL 87 HG23 -0.01 -0.01 -0.31 -0.04 0.95 0.58 2cp0A12 ASP 88 H -0.01 0.01 -0.03 -0.55 8.40 7.82 2cp0A12 ASP 88 HA -0.01 0.03 0.39 -0.75 4.63 4.29 2cp0A12 ASP 88 HB2 -0.00 0.16 -0.38 -0.04 2.71 2.44 2cp0A12 ASP 88 HB3 -0.00 0.04 0.11 -0.04 2.70 2.81 2cp0A12 ALA 89 H -0.00 0.49 0.36 -0.55 8.40 8.69 2cp0A12 ALA 89 HA -0.00 0.09 0.56 -0.75 4.34 4.24 2cp0A12 ALA 89 HB3 -0.00 -0.01 0.18 -0.04 1.41 1.54 2cp0A12 SER 90 H -0.00 0.48 0.04 -0.55 8.46 8.43 2cp0A12 SER 90 HA -0.00 0.20 0.82 -0.75 4.49 4.75 2cp0A12 SER 90 HB2 -0.00 -0.11 -0.21 -0.04 3.95 3.59 2cp0A12 SER 90 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.86 2cp0A12 GLY 91 H -0.00 0.24 0.13 -0.55 8.43 8.25 2cp0A12 GLY 91 HA2 -0.00 0.07 0.42 -0.51 4.01 3.99 2cp0A12 GLY 91 HA3 -0.00 0.08 0.35 -0.51 4.01 3.92 2cp0A12 PRO 92 HA -0.00 0.04 0.35 -0.51 4.44 4.33 2cp0A12 PRO 92 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.26 2cp0A12 PRO 92 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2cp0A12 PRO 92 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2cp0A12 PRO 92 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2cp0A12 PRO 92 HD2 -0.00 0.12 0.21 -0.04 3.68 3.96 2cp0A12 PRO 92 HD3 -0.00 0.14 0.18 -0.04 3.65 3.93 2cp0A12 SER 93 H -0.00 0.04 -0.46 -0.55 8.46 7.50 2cp0A12 SER 93 HA -0.00 0.09 0.75 -0.75 4.49 4.57 2cp0A12 SER 93 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.88 2cp0A12 SER 93 HB3 -0.00 0.05 -0.10 -0.04 3.93 3.84 2cp0A12 SER 94 H -0.00 0.10 0.11 -0.55 8.46 8.12 2cp0A12 SER 94 HA -0.00 0.16 0.68 -0.75 4.49 4.58 2cp0A12 SER 94 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 2cp0A12 SER 94 HB3 -0.00 0.16 -0.17 -0.04 3.93 3.87 2cp0A12 GLY 95 H -0.00 0.09 0.10 -0.55 8.43 8.07 2cp0A12 GLY 95 HA2 -0.00 0.21 0.44 -0.51 4.01 4.15 2cp0A12 GLY 95 HA3 -0.00 0.05 0.22 -0.51 4.01 3.77