============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 7.451 0.042 -1.189 -99.200 -91.000 TRP 15 1.040 4.699 9.398 -4.875 -99.200 -91.000 TRP6 15 1.020 4.798 10.111 -2.627 -99.200 -91.000 PHE 23 1.000 0.096 8.186 4.703 -99.200 -91.000 PHE 26 1.000 -5.438 -7.034 4.566 -99.200 -91.000 PHE 32 1.000 -9.346 -8.186 -4.329 -99.200 -91.000 TRP 37 1.040 -3.777 -9.146 -5.056 -99.200 -91.000 TRP6 37 1.020 -3.975 -7.827 -7.002 -99.200 -91.000 TYR 58 0.840 -9.374 -7.163 1.611 -99.200 -91.000 PHE 59 1.000 -7.656 -0.292 2.360 -99.200 -91.000 PHE 68 1.000 -7.480 -3.872 -1.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cp7A8 GLY 1 HA2 -0.01 -0.06 0.16 -0.51 4.01 3.59 2cp7A8 GLY 1 HA3 -0.01 -0.01 0.13 -0.51 4.01 3.61 2cp7A8 SER 2 H -0.01 0.10 0.10 -0.55 8.46 8.10 2cp7A8 SER 2 HA -0.01 0.20 0.88 -0.75 4.49 4.81 2cp7A8 SER 2 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.92 2cp7A8 SER 2 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2cp7A8 SER 3 H -0.02 0.22 0.05 -0.55 8.46 8.16 2cp7A8 SER 3 HA -0.03 -0.01 0.48 -0.75 4.49 4.17 2cp7A8 SER 3 HB2 -0.02 0.09 -0.47 -0.04 3.95 3.51 2cp7A8 SER 3 HB3 -0.02 0.01 0.00 -0.04 3.93 3.88 2cp7A8 GLY 4 H -0.03 0.07 0.00 -0.55 8.43 7.93 2cp7A8 GLY 4 HA2 -0.02 0.10 0.40 -0.51 4.01 3.97 2cp7A8 GLY 4 HA3 -0.02 0.13 0.45 -0.51 4.01 4.06 2cp7A8 SER 5 H -0.02 0.16 -0.03 -0.55 8.46 8.02 2cp7A8 SER 5 HA -0.02 0.17 0.80 -0.75 4.49 4.69 2cp7A8 SER 5 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2cp7A8 SER 5 HB3 -0.01 0.05 -0.13 -0.04 3.93 3.80 2cp7A8 SER 6 H -0.02 0.05 0.00 -0.55 8.46 7.94 2cp7A8 SER 6 HA -0.00 0.18 0.69 -0.75 4.49 4.60 2cp7A8 SER 6 HB2 -0.02 -0.08 -0.27 -0.04 3.95 3.54 2cp7A8 SER 6 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.91 2cp7A8 GLY 7 H -0.06 -0.04 0.11 -0.55 8.43 7.90 2cp7A8 GLY 7 HA2 -0.12 0.03 0.28 -0.51 4.01 3.69 2cp7A8 GLY 7 HA3 0.05 0.10 0.64 -0.51 4.01 4.28 2cp7A8 PHE 8 H 0.34 0.07 0.12 -0.55 8.34 8.31 2cp7A8 PHE 8 HA 0.01 0.14 0.58 -0.75 4.62 4.59 2cp7A8 PHE 8 HB2 0.01 0.00 0.04 -0.04 3.15 3.17 2cp7A8 PHE 8 HB3 0.02 -0.03 0.15 -0.04 3.06 3.16 2cp7A8 PHE 8 HD2 0.02 -0.04 -0.04 -0.04 7.28 7.18 2cp7A8 PHE 8 HE2 0.03 0.11 -0.20 -0.04 7.38 7.27 2cp7A8 PHE 8 HZ 0.03 0.02 -0.40 -0.04 7.32 6.93 2cp7A8 ARG 9 H 0.22 0.14 0.16 -0.55 8.46 8.42 2cp7A8 ARG 9 HA 0.07 0.24 0.77 -0.75 4.34 4.66 2cp7A8 ARG 9 HB2 0.06 -0.03 -0.07 -0.04 1.90 1.82 2cp7A8 ARG 9 HB3 0.05 0.05 -0.05 -0.04 1.80 1.82 2cp7A8 ARG 9 HG2 0.03 0.08 0.05 -0.04 1.67 1.79 2cp7A8 ARG 9 HG3 0.02 0.03 -0.16 -0.04 1.67 1.52 2cp7A8 ARG 9 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2cp7A8 ARG 9 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 2cp7A8 VAL 10 H 0.04 0.17 0.08 -0.55 8.24 7.98 2cp7A8 VAL 10 HA 0.04 0.09 0.50 -0.75 4.13 4.00 2cp7A8 VAL 10 HB 0.02 -0.03 0.17 -0.04 2.12 2.25 2cp7A8 VAL 10 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 2cp7A8 VAL 10 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 2cp7A8 GLY 11 H 0.06 0.21 0.35 -0.55 8.43 8.50 2cp7A8 GLY 11 HA2 0.11 0.03 0.35 -0.51 4.01 4.00 2cp7A8 GLY 11 HA3 0.08 0.19 0.87 -0.51 4.01 4.65 2cp7A8 GLU 12 H 0.11 0.23 -0.12 -0.55 8.60 8.27 2cp7A8 GLU 12 HA 0.15 0.07 0.56 -0.75 4.29 4.32 2cp7A8 GLU 12 HB2 0.19 -0.03 0.13 -0.04 2.09 2.34 2cp7A8 GLU 12 HB3 0.17 0.07 0.01 -0.04 1.99 2.20 2cp7A8 GLU 12 HG2 0.10 -0.02 -0.14 -0.04 2.34 2.24 2cp7A8 GLU 12 HG3 0.11 -0.07 -0.01 -0.04 2.34 2.34 2cp7A8 ARG 13 H 0.07 0.12 0.21 -0.55 8.46 8.31 2cp7A8 ARG 13 HA -0.39 0.17 0.46 -0.75 4.34 3.83 2cp7A8 ARG 13 HB2 -0.11 0.01 0.19 -0.04 1.90 1.95 2cp7A8 ARG 13 HB3 0.09 -0.04 0.05 -0.04 1.80 1.86 2cp7A8 ARG 13 HG2 -1.12 -0.03 -0.17 -0.04 1.67 0.31 2cp7A8 ARG 13 HG3 -1.55 0.04 -0.01 -0.04 1.67 0.11 2cp7A8 ARG 13 HD2 -0.49 -0.04 -0.06 -0.04 3.22 2.59 2cp7A8 ARG 13 HD3 -0.63 0.01 -0.06 -0.04 3.22 2.50 2cp7A8 VAL 14 H -0.22 0.79 0.50 -0.55 8.24 8.75 2cp7A8 VAL 14 HA 0.03 0.23 0.95 -0.75 4.13 4.60 2cp7A8 VAL 14 HB -0.38 -0.08 -0.01 -0.04 2.12 1.61 2cp7A8 VAL 14 HG13 -0.52 0.04 -0.05 -0.04 0.97 0.40 2cp7A8 VAL 14 HG23 -0.23 -0.01 0.05 -0.04 0.95 0.73 2cp7A8 TRP 15 H 0.22 0.92 0.31 -0.55 7.97 8.87 2cp7A8 TRP 15 HA -0.09 0.25 0.60 -0.75 4.62 4.62 2cp7A8 TRP 15 HB2 -0.03 0.07 -0.21 -0.04 3.23 3.02 2cp7A8 TRP 15 HB3 -0.03 -0.02 -0.22 -0.04 3.23 2.93 2cp7A8 TRP 15 HD1 -0.03 0.01 -0.46 -0.04 7.22 6.70 2cp7A8 TRP 15 HE1 -0.03 0.08 -0.14 -0.04 10.20 10.07 2cp7A8 TRP 15 HE3 -0.07 0.06 -0.29 -0.04 7.59 7.24 2cp7A8 TRP 15 HZ2 -0.04 0.05 -0.03 -0.04 7.44 7.39 2cp7A8 TRP 15 HZ3 -0.10 0.05 -0.06 -0.04 7.13 6.98 2cp7A8 TRP 15 HH2 -0.06 0.04 -0.02 -0.04 7.19 7.12 2cp7A8 VAL 16 H -0.16 0.86 0.16 -0.55 8.24 8.55 2cp7A8 VAL 16 HA -0.02 0.07 0.43 -0.75 4.13 3.85 2cp7A8 VAL 16 HB -0.08 0.04 0.01 -0.04 2.12 2.05 2cp7A8 VAL 16 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 2cp7A8 VAL 16 HG23 -0.12 0.05 -0.10 -0.04 0.95 0.74 2cp7A8 ASN 17 H 0.02 0.24 0.09 -0.55 8.53 8.34 2cp7A8 ASN 17 HA 0.04 0.07 0.28 -0.75 4.76 4.39 2cp7A8 ASN 17 HB2 0.02 0.01 -0.54 -0.04 2.88 2.33 2cp7A8 ASN 17 HB3 0.03 0.05 0.10 -0.04 2.79 2.93 2cp7A8 ASN 17 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 2cp7A8 ASN 17 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2cp7A8 GLY 18 H 0.11 0.20 -0.66 -0.55 8.43 7.54 2cp7A8 GLY 18 HA2 0.18 0.05 0.08 -0.51 4.01 3.81 2cp7A8 GLY 18 HA3 0.09 0.07 0.27 -0.51 4.01 3.93 2cp7A8 ASN 19 H 0.21 0.36 -0.56 -0.55 8.53 7.98 2cp7A8 ASN 19 HA 0.39 -0.04 0.25 -0.75 4.76 4.60 2cp7A8 ASN 19 HB2 0.09 -0.10 0.17 -0.04 2.88 3.01 2cp7A8 ASN 19 HB3 0.11 0.23 0.04 -0.04 2.79 3.14 2cp7A8 ASN 19 HD21 0.06 0.00 -0.14 -0.04 7.03 6.91 2cp7A8 ASN 19 HD22 0.04 -0.11 -0.04 -0.04 7.74 7.59 2cp7A8 LYS 20 H -0.06 -0.03 -0.14 -0.55 8.42 7.63 2cp7A8 LYS 20 HA -0.26 0.13 0.57 -0.75 4.32 4.00 2cp7A8 LYS 20 HB2 -0.10 0.07 0.01 -0.04 1.87 1.81 2cp7A8 LYS 20 HB3 -0.18 -0.03 0.06 -0.04 1.79 1.60 2cp7A8 LYS 20 HG2 -0.08 0.02 0.19 -0.04 1.46 1.55 2cp7A8 LYS 20 HG3 -0.03 0.10 -0.34 -0.04 1.46 1.15 2cp7A8 LYS 20 HD2 -0.04 -0.09 -0.12 -0.04 1.69 1.39 2cp7A8 LYS 20 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.50 2cp7A8 LYS 20 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.97 2cp7A8 LYS 20 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2cp7A8 PRO 21 HA -1.51 0.19 0.44 -0.51 4.44 3.05 2cp7A8 PRO 21 HB2 -0.89 0.04 -0.02 -0.04 2.28 1.37 2cp7A8 PRO 21 HB3 -2.86 -0.01 0.04 -0.04 2.02 -0.84 2cp7A8 PRO 21 HG2 -0.45 -0.02 0.09 -0.04 2.03 1.61 2cp7A8 PRO 21 HG3 -0.45 0.05 0.04 -0.04 2.03 1.63 2cp7A8 PRO 21 HD2 -0.39 0.14 0.16 -0.04 3.68 3.54 2cp7A8 PRO 21 HD3 -0.75 0.10 0.01 -0.04 3.65 2.97 2cp7A8 GLY 22 H -0.62 0.15 0.21 -0.55 8.43 7.62 2cp7A8 GLY 22 HA2 -0.30 0.26 0.47 -0.51 4.01 3.93 2cp7A8 GLY 22 HA3 -0.28 -0.01 0.15 -0.51 4.01 3.36 2cp7A8 PHE 23 H -0.00 0.42 0.23 -0.55 8.34 8.43 2cp7A8 PHE 23 HA -0.08 0.14 0.59 -0.75 4.62 4.52 2cp7A8 PHE 23 HB2 -0.10 0.01 0.15 -0.04 3.15 3.17 2cp7A8 PHE 23 HB3 -0.06 0.09 -0.04 -0.04 3.06 3.00 2cp7A8 PHE 23 HD2 -0.04 0.21 0.04 -0.04 7.28 7.45 2cp7A8 PHE 23 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 2cp7A8 PHE 23 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2cp7A8 ILE 24 H 0.02 0.31 0.14 -0.55 8.25 8.16 2cp7A8 ILE 24 HA -0.15 0.24 0.76 -0.75 4.18 4.28 2cp7A8 ILE 24 HB 0.02 -0.22 0.35 -0.04 1.89 2.00 2cp7A8 ILE 24 HG12 -0.11 -0.01 -0.00 -0.04 1.49 1.33 2cp7A8 ILE 24 HG13 -0.07 0.15 0.24 -0.04 1.21 1.49 2cp7A8 ILE 24 HG23 -0.01 -0.05 -0.08 -0.04 0.93 0.75 2cp7A8 ILE 24 HD13 -0.02 -0.02 0.04 -0.04 0.88 0.83 2cp7A8 GLN 25 H -0.32 0.25 0.21 -0.55 8.47 8.06 2cp7A8 GLN 25 HA -0.02 0.19 0.81 -0.75 4.36 4.59 2cp7A8 GLN 25 HB2 -0.90 -0.08 0.01 -0.04 2.15 1.13 2cp7A8 GLN 25 HB3 0.08 -0.02 0.01 -0.04 2.02 2.05 2cp7A8 GLN 25 HG2 -0.22 0.08 -0.23 -0.04 2.40 1.99 2cp7A8 GLN 25 HG3 -0.30 0.02 -0.05 -0.04 2.39 2.02 2cp7A8 GLN 25 HE21 -0.02 0.08 -0.20 -0.04 6.97 6.79 2cp7A8 GLN 25 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 2cp7A8 PHE 26 H 0.01 0.11 0.19 -0.55 8.34 8.10 2cp7A8 PHE 26 HA 0.16 0.29 0.90 -0.75 4.62 5.22 2cp7A8 PHE 26 HB2 0.55 -0.02 -0.16 -0.04 3.15 3.48 2cp7A8 PHE 26 HB3 0.38 -0.13 -0.04 -0.04 3.06 3.24 2cp7A8 PHE 26 HD2 0.32 0.03 -0.14 -0.04 7.28 7.44 2cp7A8 PHE 26 HE2 0.24 0.10 -0.09 -0.04 7.38 7.59 2cp7A8 PHE 26 HZ 0.19 0.02 -0.04 -0.04 7.32 7.45 2cp7A8 LEU 27 H -0.76 0.26 0.07 -0.55 8.37 7.40 2cp7A8 LEU 27 HA 0.11 0.07 0.74 -0.75 4.35 4.52 2cp7A8 LEU 27 HB2 -0.07 -0.04 -0.12 -0.04 1.64 1.36 2cp7A8 LEU 27 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 2cp7A8 LEU 27 HG 0.04 0.14 -0.17 -0.04 1.64 1.60 2cp7A8 LEU 27 HD13 0.04 0.00 -0.26 -0.04 0.93 0.68 2cp7A8 LEU 27 HD23 0.08 -0.02 0.10 -0.04 0.89 1.01 2cp7A8 GLY 28 H 0.19 0.53 0.22 -0.55 8.43 8.83 2cp7A8 GLY 28 HA2 0.08 -0.01 0.38 -0.51 4.01 3.95 2cp7A8 GLY 28 HA3 0.07 0.23 0.83 -0.51 4.01 4.62 2cp7A8 GLU 29 H 0.13 0.10 0.16 -0.55 8.60 8.45 2cp7A8 GLU 29 HA 0.28 0.13 0.57 -0.75 4.29 4.52 2cp7A8 GLU 29 HB2 0.11 0.17 0.02 -0.04 2.09 2.34 2cp7A8 GLU 29 HB3 0.10 -0.12 -0.10 -0.04 1.99 1.83 2cp7A8 GLU 29 HG2 0.07 -0.03 0.02 -0.04 2.34 2.36 2cp7A8 GLU 29 HG3 0.12 -0.10 0.10 -0.04 2.34 2.42 2cp7A8 THR 30 H 0.11 0.36 0.15 -0.55 8.28 8.35 2cp7A8 THR 30 HA 0.07 0.21 0.83 -0.75 4.39 4.75 2cp7A8 THR 30 HB -0.85 -0.18 0.17 -0.04 4.32 3.41 2cp7A8 THR 30 HG23 -0.52 0.04 -0.16 -0.04 1.22 0.54 2cp7A8 GLN 31 H -0.17 0.02 0.16 -0.55 8.47 7.93 2cp7A8 GLN 31 HA -0.07 0.25 0.82 -0.75 4.36 4.61 2cp7A8 GLN 31 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 2cp7A8 GLN 31 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 2cp7A8 GLN 31 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.33 2cp7A8 GLN 31 HG3 -0.00 -0.01 -0.25 -0.04 2.39 2.09 2cp7A8 GLN 31 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 2cp7A8 GLN 31 HE22 -0.07 0.01 -0.04 -0.04 7.69 7.55 2cp7A8 PHE 32 H -0.38 -0.08 0.11 -0.55 8.34 7.44 2cp7A8 PHE 32 HA -0.08 0.15 0.52 -0.75 4.62 4.45 2cp7A8 PHE 32 HB2 -0.18 0.02 0.00 -0.04 3.15 2.96 2cp7A8 PHE 32 HB3 -0.16 0.03 0.02 -0.04 3.06 2.91 2cp7A8 PHE 32 HD2 -0.32 0.06 -0.12 -0.04 7.28 6.86 2cp7A8 PHE 32 HE2 -1.31 0.04 -0.05 -0.04 7.38 6.03 2cp7A8 PHE 32 HZ -1.34 -0.03 -0.07 -0.04 7.32 5.85 2cp7A8 ALA 33 H -1.23 -0.03 -0.17 -0.55 8.40 6.42 2cp7A8 ALA 33 HA 0.00 0.24 0.84 -0.75 4.34 4.67 2cp7A8 ALA 33 HB3 -0.22 0.01 -0.06 -0.04 1.41 1.10 2cp7A8 PRO 34 HA 0.08 0.13 0.41 -0.51 4.44 4.55 2cp7A8 PRO 34 HB2 0.06 -0.04 0.07 -0.04 2.28 2.33 2cp7A8 PRO 34 HB3 0.06 0.05 0.08 -0.04 2.02 2.16 2cp7A8 PRO 34 HG2 0.13 0.01 -0.04 -0.04 2.03 2.09 2cp7A8 PRO 34 HG3 0.08 0.04 0.04 -0.04 2.03 2.15 2cp7A8 PRO 34 HD2 0.24 0.07 0.15 -0.04 3.68 4.10 2cp7A8 PRO 34 HD3 0.09 0.19 0.12 -0.04 3.65 4.01 2cp7A8 GLY 35 H 0.06 0.06 0.12 -0.55 8.43 8.12 2cp7A8 GLY 35 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2cp7A8 GLY 35 HA3 -0.09 0.10 0.35 -0.51 4.01 3.87 2cp7A8 GLN 36 H -0.10 0.08 0.14 -0.55 8.47 8.04 2cp7A8 GLN 36 HA 0.11 0.03 0.47 -0.75 4.36 4.22 2cp7A8 GLN 36 HB2 -0.05 -0.00 0.06 -0.04 2.15 2.12 2cp7A8 GLN 36 HB3 0.03 0.04 0.00 -0.04 2.02 2.06 2cp7A8 GLN 36 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 2cp7A8 GLN 36 HG3 0.00 0.06 0.03 -0.04 2.39 2.44 2cp7A8 GLN 36 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 2cp7A8 GLN 36 HE22 0.05 0.03 0.01 -0.04 7.69 7.74 2cp7A8 TRP 37 H 0.30 0.27 -0.29 -0.55 7.97 7.70 2cp7A8 TRP 37 HA 0.08 0.17 0.69 -0.75 4.62 4.81 2cp7A8 TRP 37 HB2 0.09 0.13 -0.07 -0.04 3.23 3.33 2cp7A8 TRP 37 HB3 0.21 -0.18 -0.08 -0.04 3.23 3.15 2cp7A8 TRP 37 HD1 -0.11 -0.01 -0.24 -0.04 7.22 6.82 2cp7A8 TRP 37 HE1 -0.12 0.41 -0.38 -0.04 10.20 10.07 2cp7A8 TRP 37 HE3 0.18 -0.15 -0.62 -0.04 7.59 6.96 2cp7A8 TRP 37 HZ2 0.04 0.00 -0.08 -0.04 7.44 7.35 2cp7A8 TRP 37 HZ3 0.12 0.07 0.04 -0.04 7.13 7.31 2cp7A8 TRP 37 HH2 0.09 -0.01 -0.03 -0.04 7.19 7.20 2cp7A8 ALA 38 H 0.51 0.16 0.02 -0.55 8.40 8.55 2cp7A8 ALA 38 HA 0.23 0.10 0.81 -0.75 4.34 4.72 2cp7A8 ALA 38 HB3 0.07 0.06 0.03 -0.04 1.41 1.53 2cp7A8 GLY 39 H 0.28 0.26 0.00 -0.55 8.43 8.43 2cp7A8 GLY 39 HA2 -0.39 0.17 0.65 -0.51 4.01 3.93 2cp7A8 GLY 39 HA3 -0.10 -0.08 0.33 -0.51 4.01 3.66 2cp7A8 ILE 40 H -0.33 0.71 0.45 -0.55 8.25 8.53 2cp7A8 ILE 40 HA -0.26 0.18 0.79 -0.75 4.18 4.13 2cp7A8 ILE 40 HB -0.16 -0.05 -0.05 -0.04 1.89 1.59 2cp7A8 ILE 40 HG12 -0.17 0.02 -0.20 -0.04 1.49 1.10 2cp7A8 ILE 40 HG13 -0.12 -0.03 -0.77 -0.04 1.21 0.24 2cp7A8 ILE 40 HG23 -0.20 0.04 -0.34 -0.04 0.93 0.39 2cp7A8 ILE 40 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.62 2cp7A8 VAL 41 H -0.19 0.41 -0.02 -0.55 8.24 7.88 2cp7A8 VAL 41 HA -0.10 0.27 0.97 -0.75 4.13 4.51 2cp7A8 VAL 41 HB 0.02 -0.18 0.31 -0.04 2.12 2.22 2cp7A8 VAL 41 HG13 0.03 0.05 0.04 -0.04 0.97 1.05 2cp7A8 VAL 41 HG23 -0.27 -0.02 -0.02 -0.04 0.95 0.59 2cp7A8 LEU 42 H -0.07 0.08 -0.23 -0.55 8.37 7.61 2cp7A8 LEU 42 HA -0.16 0.22 0.48 -0.75 4.35 4.14 2cp7A8 LEU 42 HB2 -0.05 0.01 0.07 -0.04 1.64 1.62 2cp7A8 LEU 42 HB3 -0.09 -0.00 0.07 -0.04 1.64 1.58 2cp7A8 LEU 42 HG -0.09 -0.10 -0.15 -0.04 1.64 1.26 2cp7A8 LEU 42 HD13 -0.05 -0.03 -0.23 -0.04 0.93 0.58 2cp7A8 LEU 42 HD23 -0.13 0.02 -0.11 -0.04 0.89 0.63 2cp7A8 ASP 43 H -0.15 0.24 0.22 -0.55 8.40 8.16 2cp7A8 ASP 43 HA -0.02 0.08 0.48 -0.75 4.63 4.42 2cp7A8 ASP 43 HB2 -0.15 0.03 0.15 -0.04 2.71 2.70 2cp7A8 ASP 43 HB3 -0.07 -0.00 0.02 -0.04 2.70 2.61 2cp7A8 GLU 44 H -0.07 0.01 0.02 -0.55 8.60 8.02 2cp7A8 GLU 44 HA -0.02 0.25 0.84 -0.75 4.29 4.60 2cp7A8 GLU 44 HB2 -0.04 -0.06 0.05 -0.04 2.09 1.99 2cp7A8 GLU 44 HB3 -0.02 0.05 -0.08 -0.04 1.99 1.90 2cp7A8 GLU 44 HG2 -0.01 0.08 -0.00 -0.04 2.34 2.36 2cp7A8 GLU 44 HG3 -0.02 -0.04 -0.05 -0.04 2.34 2.19 2cp7A8 PRO 45 HA -0.01 0.32 0.32 -0.51 4.44 4.56 2cp7A8 PRO 45 HB2 -0.01 -0.03 0.20 -0.04 2.28 2.39 2cp7A8 PRO 45 HB3 -0.01 0.15 0.07 -0.04 2.02 2.19 2cp7A8 PRO 45 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2cp7A8 PRO 45 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 2cp7A8 PRO 45 HD2 -0.01 0.05 0.12 -0.04 3.68 3.80 2cp7A8 PRO 45 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 2cp7A8 ILE 46 H -0.03 0.68 0.02 -0.55 8.25 8.37 2cp7A8 ILE 46 HA -0.02 0.20 0.89 -0.75 4.18 4.50 2cp7A8 ILE 46 HB -0.02 -0.01 0.19 -0.04 1.89 2.01 2cp7A8 ILE 46 HG12 -0.05 -0.06 -0.10 -0.04 1.49 1.24 2cp7A8 ILE 46 HG13 -0.05 0.03 -0.09 -0.04 1.21 1.06 2cp7A8 ILE 46 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2cp7A8 ILE 46 HD13 -0.06 -0.02 0.02 -0.04 0.88 0.79 2cp7A8 GLY 47 H -0.02 0.31 -0.09 -0.55 8.43 8.09 2cp7A8 GLY 47 HA2 -0.02 0.19 0.82 -0.51 4.01 4.49 2cp7A8 GLY 47 HA3 -0.02 -0.10 0.23 -0.51 4.01 3.61 2cp7A8 LYS 48 H -0.01 0.04 0.16 -0.55 8.42 8.06 2cp7A8 LYS 48 HA -0.02 0.26 0.97 -0.75 4.32 4.77 2cp7A8 LYS 48 HB2 -0.02 -0.08 0.16 -0.04 1.87 1.88 2cp7A8 LYS 48 HB3 -0.04 0.00 0.06 -0.04 1.79 1.77 2cp7A8 LYS 48 HG2 -0.01 -0.04 -0.26 -0.04 1.46 1.12 2cp7A8 LYS 48 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2cp7A8 LYS 48 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 2cp7A8 LYS 48 HD3 -0.01 0.27 -0.04 -0.04 1.68 1.86 2cp7A8 LYS 48 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 2cp7A8 LYS 48 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2cp7A8 ASN 49 H -0.01 0.13 0.33 -0.55 8.53 8.43 2cp7A8 ASN 49 HA -0.04 0.24 0.98 -0.75 4.76 5.18 2cp7A8 ASN 49 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 2cp7A8 ASN 49 HB3 -0.04 -0.02 0.19 -0.04 2.79 2.89 2cp7A8 ASN 49 HD21 -0.00 -0.05 0.06 -0.04 7.03 7.00 2cp7A8 ASN 49 HD22 -0.20 0.03 0.00 -0.04 7.74 7.53 2cp7A8 ASP 50 H -0.05 0.19 0.16 -0.55 8.40 8.16 2cp7A8 ASP 50 HA 0.01 0.21 0.78 -0.75 4.63 4.87 2cp7A8 ASP 50 HB2 -0.01 0.19 -0.10 -0.04 2.71 2.75 2cp7A8 ASP 50 HB3 -0.02 -0.25 -0.01 -0.04 2.70 2.38 2cp7A8 GLY 51 H -0.12 0.13 -0.17 -0.55 8.43 7.73 2cp7A8 GLY 51 HA2 -1.10 -0.04 0.23 -0.51 4.01 2.59 2cp7A8 GLY 51 HA3 -0.30 0.39 0.83 -0.51 4.01 4.41 2cp7A8 SER 52 H -0.10 0.03 -0.22 -0.55 8.46 7.62 2cp7A8 SER 52 HA -0.06 0.28 0.82 -0.75 4.49 4.78 2cp7A8 SER 52 HB2 -0.07 0.09 -0.12 -0.04 3.95 3.81 2cp7A8 SER 52 HB3 -0.07 -0.02 -0.05 -0.04 3.93 3.75 2cp7A8 VAL 53 H -0.04 0.49 0.04 -0.55 8.24 8.18 2cp7A8 VAL 53 HA -0.19 0.09 0.72 -0.75 4.13 4.01 2cp7A8 VAL 53 HB -0.39 0.04 0.07 -0.04 2.12 1.80 2cp7A8 VAL 53 HG13 -1.03 0.01 -0.05 -0.04 0.97 -0.15 2cp7A8 VAL 53 HG23 -0.26 0.01 -0.36 -0.04 0.95 0.29 2cp7A8 ALA 54 H -0.13 0.20 0.11 -0.55 8.40 8.03 2cp7A8 ALA 54 HA -0.07 0.07 0.32 -0.75 4.34 3.92 2cp7A8 ALA 54 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.37 2cp7A8 GLY 55 H -0.07 -0.01 -0.29 -0.55 8.43 7.52 2cp7A8 GLY 55 HA2 -0.05 -0.01 0.20 -0.51 4.01 3.64 2cp7A8 GLY 55 HA3 -0.05 0.16 0.45 -0.51 4.01 4.06 2cp7A8 VAL 56 H -0.06 0.02 -0.52 -0.55 8.24 7.13 2cp7A8 VAL 56 HA -0.15 0.20 0.89 -0.75 4.13 4.32 2cp7A8 VAL 56 HB -0.03 0.03 0.15 -0.04 2.12 2.24 2cp7A8 VAL 56 HG13 -0.53 -0.00 -0.13 -0.04 0.97 0.27 2cp7A8 VAL 56 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.53 2cp7A8 ARG 57 H -0.16 0.22 0.03 -0.55 8.46 8.00 2cp7A8 ARG 57 HA -0.10 0.09 0.72 -0.75 4.34 4.30 2cp7A8 ARG 57 HB2 -0.09 -0.07 -0.01 -0.04 1.90 1.69 2cp7A8 ARG 57 HB3 -0.10 0.04 0.04 -0.04 1.80 1.74 2cp7A8 ARG 57 HG2 -0.07 0.07 -0.30 -0.04 1.67 1.32 2cp7A8 ARG 57 HG3 -0.11 -0.02 -0.21 -0.04 1.67 1.29 2cp7A8 ARG 57 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2cp7A8 ARG 57 HD3 -0.04 0.04 -0.11 -0.04 3.22 3.07 2cp7A8 TYR 58 H -0.02 0.53 0.35 -0.55 8.29 8.60 2cp7A8 TYR 58 HA -0.27 0.18 0.81 -0.75 4.56 4.53 2cp7A8 TYR 58 HB2 -0.12 -0.05 0.14 -0.04 3.06 2.99 2cp7A8 TYR 58 HB3 -0.42 -0.03 -0.04 -0.04 2.98 2.44 2cp7A8 TYR 58 HD2 -1.17 0.07 0.01 -0.04 7.15 6.01 2cp7A8 TYR 58 HE2 -0.20 0.07 0.00 -0.04 6.85 6.68 2cp7A8 PHE 59 H -0.50 0.13 0.19 -0.55 8.34 7.61 2cp7A8 PHE 59 HA 0.11 0.26 0.80 -0.75 4.62 5.04 2cp7A8 PHE 59 HB2 0.08 0.03 0.08 -0.04 3.15 3.30 2cp7A8 PHE 59 HB3 0.18 0.06 -0.18 -0.04 3.06 3.08 2cp7A8 PHE 59 HD2 0.11 0.08 -0.35 -0.04 7.28 7.08 2cp7A8 PHE 59 HE2 -0.42 0.02 -0.16 -0.04 7.38 6.78 2cp7A8 PHE 59 HZ -0.52 -0.07 -0.17 -0.04 7.32 6.52 2cp7A8 GLN 60 H 0.29 0.20 0.13 -0.55 8.47 8.54 2cp7A8 GLN 60 HA 0.07 0.18 0.97 -0.75 4.36 4.83 2cp7A8 GLN 60 HB2 0.07 -0.01 -0.04 -0.04 2.15 2.13 2cp7A8 GLN 60 HB3 0.08 0.00 0.08 -0.04 2.02 2.15 2cp7A8 GLN 60 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 2cp7A8 GLN 60 HG3 0.04 0.07 -0.10 -0.04 2.39 2.36 2cp7A8 GLN 60 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2cp7A8 GLN 60 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 2cp7A8 CYS 61 H 0.07 0.32 0.18 -0.55 8.50 8.52 2cp7A8 CYS 61 HA 0.08 0.09 0.47 -0.75 4.58 4.46 2cp7A8 CYS 61 HB2 0.10 0.01 0.15 -0.04 2.97 3.18 2cp7A8 CYS 61 HB3 0.24 0.06 -0.23 -0.04 2.97 2.99 2cp7A8 GLU 62 H 0.04 0.17 0.11 -0.55 8.60 8.37 2cp7A8 GLU 62 HA 0.01 0.14 0.67 -0.75 4.29 4.37 2cp7A8 GLU 62 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 2cp7A8 GLU 62 HB3 0.01 0.12 0.02 -0.04 1.99 2.09 2cp7A8 GLU 62 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 2cp7A8 GLU 62 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 2cp7A8 PRO 63 HA -0.01 -0.04 0.38 -0.51 4.44 4.27 2cp7A8 PRO 63 HB2 -0.01 0.06 0.02 -0.04 2.28 2.31 2cp7A8 PRO 63 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2cp7A8 PRO 63 HG2 -0.00 0.05 0.09 -0.04 2.03 2.12 2cp7A8 PRO 63 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2cp7A8 PRO 63 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 2cp7A8 PRO 63 HD3 0.00 0.14 0.24 -0.04 3.65 3.99 2cp7A8 LEU 64 H -0.01 0.08 -0.04 -0.55 8.37 7.86 2cp7A8 LEU 64 HA -0.01 0.06 0.05 -0.75 4.35 3.70 2cp7A8 LEU 64 HB2 -0.01 0.16 -0.04 -0.04 1.64 1.71 2cp7A8 LEU 64 HB3 -0.01 -0.07 -0.09 -0.04 1.64 1.43 2cp7A8 LEU 64 HG -0.01 -0.13 -0.34 -0.04 1.64 1.12 2cp7A8 LEU 64 HD13 -0.01 0.05 -0.05 -0.04 0.93 0.87 2cp7A8 LEU 64 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.71 2cp7A8 LYS 65 H 0.01 0.26 -0.35 -0.55 8.42 7.79 2cp7A8 LYS 65 HA -0.01 0.19 0.80 -0.75 4.32 4.54 2cp7A8 LYS 65 HB2 0.02 0.06 -0.10 -0.04 1.87 1.82 2cp7A8 LYS 65 HB3 0.01 0.07 0.13 -0.04 1.79 1.97 2cp7A8 LYS 65 HG2 -0.01 0.09 -0.68 -0.04 1.46 0.82 2cp7A8 LYS 65 HG3 -0.00 0.15 -0.53 -0.04 1.46 1.04 2cp7A8 LYS 65 HD2 0.01 -0.22 -0.03 -0.04 1.69 1.41 2cp7A8 LYS 65 HD3 -0.00 0.30 -0.20 -0.04 1.68 1.74 2cp7A8 LYS 65 HE2 0.00 -0.05 -0.10 -0.04 2.99 2.80 2cp7A8 LYS 65 HE3 0.00 -0.07 0.01 -0.04 2.99 2.89 2cp7A8 GLY 66 H 0.01 0.24 -0.15 -0.55 8.43 7.98 2cp7A8 GLY 66 HA2 0.05 0.37 0.77 -0.51 4.01 4.69 2cp7A8 GLY 66 HA3 0.22 -0.09 0.16 -0.51 4.01 3.79 2cp7A8 ILE 67 H -0.12 0.68 0.33 -0.55 8.25 8.59 2cp7A8 ILE 67 HA -0.02 0.07 0.77 -0.75 4.18 4.24 2cp7A8 ILE 67 HB -0.02 -0.08 -0.10 -0.04 1.89 1.65 2cp7A8 ILE 67 HG12 0.09 0.08 -0.20 -0.04 1.49 1.41 2cp7A8 ILE 67 HG13 0.06 -0.09 0.16 -0.04 1.21 1.30 2cp7A8 ILE 67 HG23 -0.05 0.04 -0.13 -0.04 0.93 0.75 2cp7A8 ILE 67 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 2cp7A8 PHE 68 H 0.23 0.19 0.13 -0.55 8.34 8.33 2cp7A8 PHE 68 HA 0.17 0.31 0.92 -0.75 4.62 5.26 2cp7A8 PHE 68 HB2 -0.09 0.01 0.07 -0.04 3.15 3.10 2cp7A8 PHE 68 HB3 0.18 -0.01 -0.12 -0.04 3.06 3.08 2cp7A8 PHE 68 HD2 -0.05 -0.01 -0.15 -0.04 7.28 7.03 2cp7A8 PHE 68 HE2 -0.26 0.00 -0.18 -0.04 7.38 6.89 2cp7A8 PHE 68 HZ -0.45 0.04 -0.11 -0.04 7.32 6.77 2cp7A8 THR 69 H 0.32 0.61 0.23 -0.55 8.28 8.88 2cp7A8 THR 69 HA 0.60 0.16 0.75 -0.75 4.39 5.14 2cp7A8 THR 69 HB 0.18 0.03 -0.23 -0.04 4.32 4.26 2cp7A8 THR 69 HG23 0.04 0.04 -0.19 -0.04 1.22 1.06 2cp7A8 ARG 70 H -0.02 0.14 0.13 -0.55 8.46 8.15 2cp7A8 ARG 70 HA -0.15 0.19 0.45 -0.75 4.34 4.07 2cp7A8 ARG 70 HB2 -0.11 -0.01 0.16 -0.04 1.90 1.90 2cp7A8 ARG 70 HB3 -0.12 -0.07 0.04 -0.04 1.80 1.60 2cp7A8 ARG 70 HG2 -0.60 0.14 0.06 -0.04 1.67 1.23 2cp7A8 ARG 70 HG3 -0.39 0.00 0.07 -0.04 1.67 1.31 2cp7A8 ARG 70 HD2 -0.20 0.01 0.02 -0.04 3.22 3.00 2cp7A8 ARG 70 HD3 -0.17 -0.06 0.03 -0.04 3.22 2.98 2cp7A8 PRO 71 HA -0.04 0.09 0.34 -0.51 4.44 4.32 2cp7A8 PRO 71 HB2 0.10 0.03 -0.02 -0.04 2.28 2.35 2cp7A8 PRO 71 HB3 0.13 0.02 0.07 -0.04 2.02 2.20 2cp7A8 PRO 71 HG2 0.04 0.07 -0.02 -0.04 2.03 2.08 2cp7A8 PRO 71 HG3 0.06 0.08 -0.04 -0.04 2.03 2.10 2cp7A8 PRO 71 HD2 -0.05 0.08 0.13 -0.04 3.68 3.80 2cp7A8 PRO 71 HD3 -0.01 0.17 0.07 -0.04 3.65 3.84 2cp7A8 SER 72 H 0.00 0.08 -0.28 -0.55 8.46 7.73 2cp7A8 SER 72 HA 0.09 0.09 0.33 -0.75 4.49 4.25 2cp7A8 SER 72 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 2cp7A8 SER 72 HB3 -0.01 0.02 -0.09 -0.04 3.93 3.82 2cp7A8 LYS 73 H -0.00 0.19 -0.49 -0.55 8.42 7.57 2cp7A8 LYS 73 HA 0.02 0.09 0.50 -0.75 4.32 4.17 2cp7A8 LYS 73 HB2 -0.00 0.12 0.03 -0.04 1.87 1.98 2cp7A8 LYS 73 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 2cp7A8 LYS 73 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 2cp7A8 LYS 73 HG3 -0.02 -0.08 0.05 -0.04 1.46 1.37 2cp7A8 LYS 73 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2cp7A8 LYS 73 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 2cp7A8 LYS 73 HE2 0.02 -0.10 0.06 -0.04 2.99 2.93 2cp7A8 LYS 73 HE3 0.04 0.03 0.02 -0.04 2.99 3.04 2cp7A8 LEU 74 H -0.04 0.14 -0.27 -0.55 8.37 7.65 2cp7A8 LEU 74 HA -0.08 -0.08 0.24 -0.75 4.35 3.68 2cp7A8 LEU 74 HB2 -0.62 0.15 0.03 -0.04 1.64 1.16 2cp7A8 LEU 74 HB3 -0.60 -0.10 -0.00 -0.04 1.64 0.90 2cp7A8 LEU 74 HG -0.14 0.03 0.00 -0.04 1.64 1.49 2cp7A8 LEU 74 HD13 -0.35 -0.01 -0.06 -0.04 0.93 0.46 2cp7A8 LEU 74 HD23 -0.12 -0.02 -0.19 -0.04 0.89 0.52 2cp7A8 THR 75 H 0.00 0.06 0.13 -0.55 8.28 7.93 2cp7A8 THR 75 HA 0.26 0.20 0.78 -0.75 4.39 4.88 2cp7A8 THR 75 HB 0.16 -0.02 -0.01 -0.04 4.32 4.41 2cp7A8 THR 75 HG23 0.06 0.05 0.01 -0.04 1.22 1.30 2cp7A8 ARG 76 H 0.15 0.24 0.11 -0.55 8.46 8.41 2cp7A8 ARG 76 HA 0.24 0.09 0.92 -0.75 4.34 4.84 2cp7A8 ARG 76 HB2 0.02 0.04 0.18 -0.04 1.90 2.10 2cp7A8 ARG 76 HB3 0.07 -0.00 0.05 -0.04 1.80 1.87 2cp7A8 ARG 76 HG2 0.21 0.01 -0.09 -0.04 1.67 1.76 2cp7A8 ARG 76 HG3 0.21 -0.04 -0.05 -0.04 1.67 1.75 2cp7A8 ARG 76 HD2 -0.03 0.02 0.03 -0.04 3.22 3.19 2cp7A8 ARG 76 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.01 2cp7A8 LYS 77 H 0.04 0.12 0.04 -0.55 8.42 8.06 2cp7A8 LYS 77 HA -1.91 -0.05 0.25 -0.75 4.32 1.86 2cp7A8 LYS 77 HB2 -0.32 -0.04 -0.28 -0.04 1.87 1.20 2cp7A8 LYS 77 HB3 -0.34 0.27 -0.11 -0.04 1.79 1.56 2cp7A8 LYS 77 HG2 -0.60 -0.18 0.07 -0.04 1.46 0.71 2cp7A8 LYS 77 HG3 -0.73 -0.02 0.04 -0.04 1.46 0.72 2cp7A8 LYS 77 HD2 -0.19 0.02 -0.04 -0.04 1.69 1.44 2cp7A8 LYS 77 HD3 -0.21 0.06 -0.00 -0.04 1.68 1.48 2cp7A8 LYS 77 HE2 -0.12 0.01 0.01 -0.04 2.99 2.85 2cp7A8 LYS 77 HE3 -0.21 -0.04 0.02 -0.04 2.99 2.71 2cp7A8 VAL 78 H -1.19 0.05 0.02 -0.55 8.24 6.57 2cp7A8 VAL 78 HA -0.34 0.11 0.24 -0.75 4.13 3.38 2cp7A8 VAL 78 HB -0.24 -0.12 0.13 -0.04 2.12 1.86 2cp7A8 VAL 78 HG13 -0.04 0.05 -0.08 -0.04 0.97 0.86 2cp7A8 VAL 78 HG23 -0.18 -0.01 -0.01 -0.04 0.95 0.70 2cp7A8 SER 79 H -0.24 -0.01 -0.03 -0.55 8.46 7.63 2cp7A8 SER 79 HA -0.09 0.10 0.54 -0.75 4.49 4.29 2cp7A8 SER 79 HB2 -0.11 -0.02 0.17 -0.04 3.95 3.95 2cp7A8 SER 79 HB3 -0.07 0.03 0.05 -0.04 3.93 3.90 2cp7A8 GLY 80 H -0.07 0.28 0.23 -0.55 8.43 8.33 2cp7A8 GLY 80 HA2 -0.06 0.09 0.68 -0.51 4.01 4.21 2cp7A8 GLY 80 HA3 -0.06 0.16 0.25 -0.51 4.01 3.85 2cp7A8 PRO 81 HA -0.02 0.02 0.49 -0.51 4.44 4.42 2cp7A8 PRO 81 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 2cp7A8 PRO 81 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 2cp7A8 PRO 81 HG2 -0.00 0.03 0.19 -0.04 2.03 2.21 2cp7A8 PRO 81 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 2cp7A8 PRO 81 HD2 -0.02 0.14 0.23 -0.04 3.68 3.99 2cp7A8 PRO 81 HD3 -0.03 0.11 0.19 -0.04 3.65 3.88 2cp7A8 SER 82 H -0.01 0.24 0.28 -0.55 8.46 8.42 2cp7A8 SER 82 HA 0.00 0.11 0.77 -0.75 4.49 4.63 2cp7A8 SER 82 HB2 0.00 0.08 -0.24 -0.04 3.95 3.75 2cp7A8 SER 82 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 2cp7A8 SER 83 H 0.00 0.15 0.13 -0.55 8.46 8.21 2cp7A8 SER 83 HA -0.00 0.08 0.63 -0.75 4.49 4.44 2cp7A8 SER 83 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 2cp7A8 SER 83 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 2cp7A8 GLY 84 H -0.00 0.16 0.11 -0.55 8.43 8.15 2cp7A8 GLY 84 HA2 0.00 0.27 0.72 -0.51 4.01 4.50 2cp7A8 GLY 84 HA3 -0.00 0.06 0.17 -0.51 4.01 3.73