============================================================================= 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 7.379 -0.588 -0.613 -99.200 -91.000 TRP 15 1.040 5.204 8.851 -5.342 -99.200 -91.000 TRP6 15 1.020 5.357 9.715 -3.153 -99.200 -91.000 PHE 23 1.000 0.164 7.962 4.882 -99.200 -91.000 PHE 26 1.000 -5.465 -7.370 3.897 -99.200 -91.000 PHE 32 1.000 -9.466 -8.332 -4.954 -99.200 -91.000 TRP 37 1.040 -4.551 -8.919 -5.337 -99.200 -91.000 TRP6 37 1.020 -4.728 -7.589 -7.277 -99.200 -91.000 TYR 58 0.840 -10.095 -6.967 0.853 -99.200 -91.000 PHE 59 1.000 -7.742 -0.819 2.747 -99.200 -91.000 PHE 68 1.000 -7.376 -4.208 -1.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cp7A17 GLY 1 HA2 0.00 -0.14 0.18 -0.51 4.01 3.54 2cp7A17 GLY 1 HA3 0.00 -0.01 0.09 -0.51 4.01 3.59 2cp7A17 SER 2 H 0.00 -0.07 0.01 -0.55 8.46 7.85 2cp7A17 SER 2 HA 0.00 0.20 0.65 -0.75 4.49 4.58 2cp7A17 SER 2 HB2 -0.00 0.02 0.01 -0.04 3.95 3.94 2cp7A17 SER 2 HB3 0.00 0.14 -0.14 -0.04 3.93 3.90 2cp7A17 SER 3 H -0.00 0.05 0.16 -0.55 8.46 8.13 2cp7A17 SER 3 HA -0.00 0.17 0.64 -0.75 4.49 4.55 2cp7A17 SER 3 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.03 2cp7A17 SER 3 HB3 -0.00 0.08 0.12 -0.04 3.93 4.08 2cp7A17 GLY 4 H 0.00 0.02 0.12 -0.55 8.43 8.03 2cp7A17 GLY 4 HA2 0.00 0.00 0.23 -0.51 4.01 3.74 2cp7A17 GLY 4 HA3 0.00 0.27 0.69 -0.51 4.01 4.46 2cp7A17 SER 5 H 0.01 0.12 0.05 -0.55 8.46 8.10 2cp7A17 SER 5 HA 0.01 0.16 0.57 -0.75 4.49 4.48 2cp7A17 SER 5 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2cp7A17 SER 5 HB3 0.01 0.01 0.06 -0.04 3.93 3.96 2cp7A17 SER 6 H 0.02 0.05 0.11 -0.55 8.46 8.10 2cp7A17 SER 6 HA 0.06 0.04 0.47 -0.75 4.49 4.31 2cp7A17 SER 6 HB2 0.05 0.15 0.10 -0.04 3.95 4.21 2cp7A17 SER 6 HB3 0.04 -0.03 0.07 -0.04 3.93 3.98 2cp7A17 GLY 7 H 0.12 0.24 0.29 -0.55 8.43 8.53 2cp7A17 GLY 7 HA2 0.03 0.10 0.46 -0.51 4.01 4.09 2cp7A17 GLY 7 HA3 0.06 -0.02 0.31 -0.51 4.01 3.86 2cp7A17 PHE 8 H -0.20 0.04 0.08 -0.55 8.34 7.70 2cp7A17 PHE 8 HA 0.01 -0.01 0.31 -0.75 4.62 4.19 2cp7A17 PHE 8 HB2 0.02 0.22 -0.23 -0.04 3.15 3.11 2cp7A17 PHE 8 HB3 0.02 -0.04 0.04 -0.04 3.06 3.04 2cp7A17 PHE 8 HD2 0.02 -0.04 -0.23 -0.04 7.28 6.99 2cp7A17 PHE 8 HE2 0.03 0.07 -0.13 -0.04 7.38 7.31 2cp7A17 PHE 8 HZ 0.03 0.17 -0.29 -0.04 7.32 7.19 2cp7A17 ARG 9 H 0.21 0.12 0.11 -0.55 8.46 8.35 2cp7A17 ARG 9 HA 0.07 0.24 0.80 -0.75 4.34 4.70 2cp7A17 ARG 9 HB2 0.07 -0.04 -0.10 -0.04 1.90 1.79 2cp7A17 ARG 9 HB3 0.05 0.06 -0.01 -0.04 1.80 1.85 2cp7A17 ARG 9 HG2 0.03 0.14 -0.19 -0.04 1.67 1.61 2cp7A17 ARG 9 HG3 0.03 -0.15 -0.43 -0.04 1.67 1.08 2cp7A17 ARG 9 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 2cp7A17 ARG 9 HD3 0.02 0.03 -0.06 -0.04 3.22 3.17 2cp7A17 VAL 10 H 0.04 0.17 0.06 -0.55 8.24 7.96 2cp7A17 VAL 10 HA 0.03 -0.01 0.38 -0.75 4.13 3.78 2cp7A17 VAL 10 HB 0.01 -0.03 0.13 -0.04 2.12 2.20 2cp7A17 VAL 10 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.85 2cp7A17 VAL 10 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 2cp7A17 GLY 11 H 0.08 0.17 0.39 -0.55 8.43 8.53 2cp7A17 GLY 11 HA2 0.14 0.03 0.40 -0.51 4.01 4.06 2cp7A17 GLY 11 HA3 0.08 0.17 0.90 -0.51 4.01 4.65 2cp7A17 GLU 12 H 0.14 0.04 0.28 -0.55 8.60 8.51 2cp7A17 GLU 12 HA 0.16 0.23 0.93 -0.75 4.29 4.86 2cp7A17 GLU 12 HB2 0.14 0.05 0.08 -0.04 2.09 2.33 2cp7A17 GLU 12 HB3 0.12 -0.05 0.15 -0.04 1.99 2.17 2cp7A17 GLU 12 HG2 0.10 0.04 -0.53 -0.04 2.34 1.91 2cp7A17 GLU 12 HG3 0.10 -0.09 -0.08 -0.04 2.34 2.24 2cp7A17 ARG 13 H 0.04 0.17 0.18 -0.55 8.46 8.30 2cp7A17 ARG 13 HA -0.40 0.22 1.00 -0.75 4.34 4.40 2cp7A17 ARG 13 HB2 -0.17 0.01 0.05 -0.04 1.90 1.75 2cp7A17 ARG 13 HB3 0.09 -0.02 0.15 -0.04 1.80 1.99 2cp7A17 ARG 13 HG2 0.08 -0.02 0.01 -0.04 1.67 1.71 2cp7A17 ARG 13 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 2cp7A17 ARG 13 HD2 -0.58 -0.08 0.02 -0.04 3.22 2.53 2cp7A17 ARG 13 HD3 -1.20 0.07 -0.05 -0.04 3.22 2.00 2cp7A17 VAL 14 H -0.17 0.41 0.34 -0.55 8.24 8.27 2cp7A17 VAL 14 HA 0.25 0.31 1.01 -0.75 4.13 4.94 2cp7A17 VAL 14 HB -0.19 -0.14 0.10 -0.04 2.12 1.85 2cp7A17 VAL 14 HG13 -0.23 0.02 -0.21 -0.04 0.97 0.51 2cp7A17 VAL 14 HG23 -0.19 0.08 -0.07 -0.04 0.95 0.72 2cp7A17 TRP 15 H 0.19 0.20 0.25 -0.55 7.97 8.06 2cp7A17 TRP 15 HA -0.06 0.22 0.71 -0.75 4.62 4.74 2cp7A17 TRP 15 HB2 -0.01 0.10 -0.18 -0.04 3.23 3.09 2cp7A17 TRP 15 HB3 -0.02 -0.07 -0.03 -0.04 3.23 3.07 2cp7A17 TRP 15 HD1 -0.02 0.00 -0.37 -0.04 7.22 6.79 2cp7A17 TRP 15 HE1 -0.02 0.09 -0.09 -0.04 10.20 10.14 2cp7A17 TRP 15 HE3 -0.05 -0.02 -0.55 -0.04 7.59 6.93 2cp7A17 TRP 15 HZ2 -0.02 0.05 0.00 -0.04 7.44 7.43 2cp7A17 TRP 15 HZ3 -0.07 0.04 -0.06 -0.04 7.13 6.99 2cp7A17 TRP 15 HH2 -0.04 0.05 0.01 -0.04 7.19 7.16 2cp7A17 VAL 16 H -0.14 0.78 0.16 -0.55 8.24 8.49 2cp7A17 VAL 16 HA -0.01 0.20 0.59 -0.75 4.13 4.17 2cp7A17 VAL 16 HB -0.07 0.02 0.07 -0.04 2.12 2.11 2cp7A17 VAL 16 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2cp7A17 VAL 16 HG23 -0.10 0.03 -0.09 -0.04 0.95 0.75 2cp7A17 ASN 17 H 0.03 0.44 0.28 -0.55 8.53 8.74 2cp7A17 ASN 17 HA 0.04 0.05 0.32 -0.75 4.76 4.41 2cp7A17 ASN 17 HB2 0.02 -0.04 -0.48 -0.04 2.88 2.33 2cp7A17 ASN 17 HB3 0.04 0.06 0.09 -0.04 2.79 2.93 2cp7A17 ASN 17 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 2cp7A17 ASN 17 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 2cp7A17 GLY 18 H 0.13 0.26 -0.65 -0.55 8.43 7.63 2cp7A17 GLY 18 HA2 0.23 -0.05 0.12 -0.51 4.01 3.79 2cp7A17 GLY 18 HA3 0.10 0.07 0.28 -0.51 4.01 3.95 2cp7A17 ASN 19 H 0.20 0.25 -0.46 -0.55 8.53 7.98 2cp7A17 ASN 19 HA 0.33 -0.03 0.27 -0.75 4.76 4.57 2cp7A17 ASN 19 HB2 0.10 0.18 -0.52 -0.04 2.88 2.60 2cp7A17 ASN 19 HB3 0.06 -0.03 0.10 -0.04 2.79 2.88 2cp7A17 ASN 19 HD21 0.11 0.52 0.30 -0.04 7.03 7.91 2cp7A17 ASN 19 HD22 0.08 -0.11 0.07 -0.04 7.74 7.74 2cp7A17 LYS 20 H -0.12 -0.08 -0.06 -0.55 8.42 7.60 2cp7A17 LYS 20 HA -0.22 0.15 0.58 -0.75 4.32 4.07 2cp7A17 LYS 20 HB2 -0.08 0.15 -0.01 -0.04 1.87 1.89 2cp7A17 LYS 20 HB3 -0.15 -0.05 0.06 -0.04 1.79 1.62 2cp7A17 LYS 20 HG2 -0.08 0.00 0.18 -0.04 1.46 1.52 2cp7A17 LYS 20 HG3 -0.03 0.16 -0.18 -0.04 1.46 1.36 2cp7A17 LYS 20 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.45 2cp7A17 LYS 20 HD3 -0.06 -0.05 -0.05 -0.04 1.68 1.48 2cp7A17 LYS 20 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 2cp7A17 LYS 20 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 2cp7A17 PRO 21 HA -1.28 0.38 0.70 -0.51 4.44 3.73 2cp7A17 PRO 21 HB2 -0.70 0.03 0.05 -0.04 2.28 1.63 2cp7A17 PRO 21 HB3 -2.10 0.00 0.16 -0.04 2.02 0.04 2cp7A17 PRO 21 HG2 -0.36 -0.01 0.12 -0.04 2.03 1.73 2cp7A17 PRO 21 HG3 -0.39 0.05 0.07 -0.04 2.03 1.73 2cp7A17 PRO 21 HD2 -0.32 0.15 0.18 -0.04 3.68 3.64 2cp7A17 PRO 21 HD3 -0.62 0.09 0.06 -0.04 3.65 3.14 2cp7A17 GLY 22 H -0.51 0.26 0.32 -0.55 8.43 7.96 2cp7A17 GLY 22 HA2 -0.18 0.15 0.56 -0.51 4.01 4.03 2cp7A17 GLY 22 HA3 -0.19 0.02 0.23 -0.51 4.01 3.57 2cp7A17 PHE 23 H 0.10 0.40 0.31 -0.55 8.34 8.60 2cp7A17 PHE 23 HA -0.05 0.41 0.95 -0.75 4.62 5.16 2cp7A17 PHE 23 HB2 -0.06 -0.01 0.18 -0.04 3.15 3.22 2cp7A17 PHE 23 HB3 -0.05 0.06 0.03 -0.04 3.06 3.06 2cp7A17 PHE 23 HD2 -0.03 0.00 -0.09 -0.04 7.28 7.12 2cp7A17 PHE 23 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 2cp7A17 PHE 23 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.23 2cp7A17 ILE 24 H 0.07 0.25 0.35 -0.55 8.25 8.37 2cp7A17 ILE 24 HA -0.10 0.25 0.79 -0.75 4.18 4.38 2cp7A17 ILE 24 HB 0.03 -0.17 0.19 -0.04 1.89 1.90 2cp7A17 ILE 24 HG12 -0.11 0.04 -0.10 -0.04 1.49 1.28 2cp7A17 ILE 24 HG13 -0.05 0.01 0.06 -0.04 1.21 1.19 2cp7A17 ILE 24 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 2cp7A17 ILE 24 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.75 2cp7A17 GLN 25 H -0.26 0.55 0.25 -0.55 8.47 8.47 2cp7A17 GLN 25 HA -0.09 0.18 0.94 -0.75 4.36 4.64 2cp7A17 GLN 25 HB2 -1.52 -0.10 -0.02 -0.04 2.15 0.47 2cp7A17 GLN 25 HB3 -0.25 -0.00 -0.01 -0.04 2.02 1.71 2cp7A17 GLN 25 HG2 -0.27 0.01 -0.40 -0.04 2.40 1.70 2cp7A17 GLN 25 HG3 -0.37 0.01 -0.16 -0.04 2.39 1.83 2cp7A17 GLN 25 HE21 -0.03 0.31 -0.35 -0.04 6.97 6.85 2cp7A17 GLN 25 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.56 2cp7A17 PHE 26 H -0.22 0.09 0.23 -0.55 8.34 7.88 2cp7A17 PHE 26 HA 0.10 0.27 0.95 -0.75 4.62 5.19 2cp7A17 PHE 26 HB2 0.44 0.04 -0.10 -0.04 3.15 3.48 2cp7A17 PHE 26 HB3 0.41 -0.15 0.03 -0.04 3.06 3.31 2cp7A17 PHE 26 HD2 0.32 0.13 -0.13 -0.04 7.28 7.55 2cp7A17 PHE 26 HE2 0.18 0.04 -0.10 -0.04 7.38 7.46 2cp7A17 PHE 26 HZ 0.16 0.01 -0.04 -0.04 7.32 7.41 2cp7A17 LEU 27 H -0.58 0.24 0.08 -0.55 8.37 7.55 2cp7A17 LEU 27 HA 0.20 0.14 0.92 -0.75 4.35 4.85 2cp7A17 LEU 27 HB2 -0.06 -0.03 0.04 -0.04 1.64 1.56 2cp7A17 LEU 27 HB3 0.03 0.03 0.04 -0.04 1.64 1.69 2cp7A17 LEU 27 HG 0.04 -0.01 -0.45 -0.04 1.64 1.17 2cp7A17 LEU 27 HD13 0.05 0.00 -0.24 -0.04 0.93 0.71 2cp7A17 LEU 27 HD23 0.08 0.03 0.00 -0.04 0.89 0.96 2cp7A17 GLY 28 H 0.36 0.80 0.31 -0.55 8.43 9.35 2cp7A17 GLY 28 HA2 0.15 -0.04 0.37 -0.51 4.01 3.98 2cp7A17 GLY 28 HA3 0.24 0.14 0.61 -0.51 4.01 4.49 2cp7A17 GLU 29 H 0.16 0.10 0.18 -0.55 8.60 8.49 2cp7A17 GLU 29 HA 0.26 0.11 0.77 -0.75 4.29 4.66 2cp7A17 GLU 29 HB2 0.08 0.15 0.03 -0.04 2.09 2.32 2cp7A17 GLU 29 HB3 0.08 -0.15 -0.15 -0.04 1.99 1.73 2cp7A17 GLU 29 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.32 2cp7A17 GLU 29 HG3 0.11 -0.09 0.08 -0.04 2.34 2.40 2cp7A17 THR 30 H 0.06 0.45 0.23 -0.55 8.28 8.47 2cp7A17 THR 30 HA -0.16 0.21 0.87 -0.75 4.39 4.55 2cp7A17 THR 30 HB -1.12 -0.22 0.19 -0.04 4.32 3.13 2cp7A17 THR 30 HG23 -0.97 0.02 -0.18 -0.04 1.22 0.05 2cp7A17 GLN 31 H -0.33 0.06 0.16 -0.55 8.47 7.82 2cp7A17 GLN 31 HA -0.12 0.24 0.75 -0.75 4.36 4.48 2cp7A17 GLN 31 HB2 -0.06 -0.03 0.07 -0.04 2.15 2.09 2cp7A17 GLN 31 HB3 -0.05 0.04 0.02 -0.04 2.02 1.99 2cp7A17 GLN 31 HG2 -0.06 0.07 -0.15 -0.04 2.40 2.22 2cp7A17 GLN 31 HG3 -0.09 -0.02 -0.04 -0.04 2.39 2.20 2cp7A17 GLN 31 HE21 -0.10 -0.02 -0.02 -0.04 6.97 6.79 2cp7A17 GLN 31 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 2cp7A17 PHE 32 H -0.50 -0.04 0.09 -0.55 8.34 7.33 2cp7A17 PHE 32 HA -0.07 0.11 0.45 -0.75 4.62 4.36 2cp7A17 PHE 32 HB2 -0.15 0.04 0.02 -0.04 3.15 3.02 2cp7A17 PHE 32 HB3 -0.13 -0.01 0.07 -0.04 3.06 2.95 2cp7A17 PHE 32 HD2 -0.28 0.05 -0.20 -0.04 7.28 6.80 2cp7A17 PHE 32 HE2 -1.79 0.03 -0.06 -0.04 7.38 5.53 2cp7A17 PHE 32 HZ -1.70 -0.01 -0.06 -0.04 7.32 5.51 2cp7A17 ALA 33 H -0.90 0.02 -0.35 -0.55 8.40 6.62 2cp7A17 ALA 33 HA 0.12 0.18 0.62 -0.75 4.34 4.50 2cp7A17 ALA 33 HB3 0.37 -0.00 -0.09 -0.04 1.41 1.65 2cp7A17 PRO 34 HA 0.06 0.12 0.33 -0.51 4.44 4.44 2cp7A17 PRO 34 HB2 0.06 0.01 0.04 -0.04 2.28 2.34 2cp7A17 PRO 34 HB3 0.04 0.00 0.16 -0.04 2.02 2.17 2cp7A17 PRO 34 HG2 0.06 0.03 0.05 -0.04 2.03 2.12 2cp7A17 PRO 34 HG3 0.05 0.07 0.05 -0.04 2.03 2.15 2cp7A17 PRO 34 HD2 0.16 0.08 0.10 -0.04 3.68 3.99 2cp7A17 PRO 34 HD3 0.09 0.19 0.11 -0.04 3.65 3.99 2cp7A17 GLY 35 H 0.02 0.05 0.11 -0.55 8.43 8.06 2cp7A17 GLY 35 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.79 2cp7A17 GLY 35 HA3 -0.18 0.09 0.28 -0.51 4.01 3.70 2cp7A17 GLN 36 H -0.13 0.09 0.10 -0.55 8.47 7.99 2cp7A17 GLN 36 HA 0.07 0.04 0.46 -0.75 4.36 4.18 2cp7A17 GLN 36 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.16 2cp7A17 GLN 36 HB3 0.01 0.06 -0.08 -0.04 2.02 1.98 2cp7A17 GLN 36 HG2 0.04 0.04 -0.01 -0.04 2.40 2.43 2cp7A17 GLN 36 HG3 0.09 -0.15 0.03 -0.04 2.39 2.31 2cp7A17 GLN 36 HE21 0.04 0.04 0.04 -0.04 6.97 7.05 2cp7A17 GLN 36 HE22 0.03 0.04 0.01 -0.04 7.69 7.72 2cp7A17 TRP 37 H 0.31 0.39 -0.12 -0.55 7.97 8.00 2cp7A17 TRP 37 HA 0.08 0.17 0.71 -0.75 4.62 4.82 2cp7A17 TRP 37 HB2 -0.11 0.10 0.03 -0.04 3.23 3.20 2cp7A17 TRP 37 HB3 0.15 -0.14 -0.05 -0.04 3.23 3.16 2cp7A17 TRP 37 HD1 -0.20 -0.10 0.10 -0.04 7.22 6.97 2cp7A17 TRP 37 HE1 -0.12 0.46 -0.18 -0.04 10.20 10.31 2cp7A17 TRP 37 HE3 0.21 -0.10 -0.44 -0.04 7.59 7.21 2cp7A17 TRP 37 HZ2 0.13 -0.02 -0.13 -0.04 7.44 7.38 2cp7A17 TRP 37 HZ3 0.11 0.08 -0.07 -0.04 7.13 7.21 2cp7A17 TRP 37 HH2 0.10 -0.02 -0.07 -0.04 7.19 7.16 2cp7A17 ALA 38 H 0.48 0.27 0.15 -0.55 8.40 8.75 2cp7A17 ALA 38 HA 0.30 0.17 0.98 -0.75 4.34 5.04 2cp7A17 ALA 38 HB3 0.08 0.05 0.00 -0.04 1.41 1.50 2cp7A17 GLY 39 H 0.40 0.36 0.10 -0.55 8.43 8.75 2cp7A17 GLY 39 HA2 -0.30 0.19 0.61 -0.51 4.01 4.00 2cp7A17 GLY 39 HA3 -0.15 -0.08 0.36 -0.51 4.01 3.63 2cp7A17 ILE 40 H -0.23 0.67 0.45 -0.55 8.25 8.60 2cp7A17 ILE 40 HA -0.17 0.27 0.92 -0.75 4.18 4.44 2cp7A17 ILE 40 HB -0.10 -0.05 -0.11 -0.04 1.89 1.58 2cp7A17 ILE 40 HG12 -0.11 0.03 -0.35 -0.04 1.49 1.01 2cp7A17 ILE 40 HG13 -0.06 0.10 -0.59 -0.04 1.21 0.62 2cp7A17 ILE 40 HG23 -0.13 0.03 -0.44 -0.04 0.93 0.35 2cp7A17 ILE 40 HD13 -0.10 -0.02 -0.22 -0.04 0.88 0.49 2cp7A17 VAL 41 H -0.05 0.79 0.25 -0.55 8.24 8.68 2cp7A17 VAL 41 HA 0.01 0.27 0.88 -0.75 4.13 4.55 2cp7A17 VAL 41 HB 0.09 -0.19 0.22 -0.04 2.12 2.21 2cp7A17 VAL 41 HG13 0.05 0.01 0.00 -0.04 0.97 1.00 2cp7A17 VAL 41 HG23 0.03 0.02 -0.04 -0.04 0.95 0.93 2cp7A17 LEU 42 H -0.03 0.10 -0.12 -0.55 8.37 7.77 2cp7A17 LEU 42 HA -0.09 0.20 0.65 -0.75 4.35 4.35 2cp7A17 LEU 42 HB2 -0.04 0.05 0.09 -0.04 1.64 1.69 2cp7A17 LEU 42 HB3 -0.07 0.02 0.05 -0.04 1.64 1.60 2cp7A17 LEU 42 HG -0.07 -0.08 -0.18 -0.04 1.64 1.28 2cp7A17 LEU 42 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 2cp7A17 LEU 42 HD23 -0.10 0.03 -0.13 -0.04 0.89 0.65 2cp7A17 ASP 43 H -0.09 0.26 0.21 -0.55 8.40 8.23 2cp7A17 ASP 43 HA 0.00 0.05 0.38 -0.75 4.63 4.31 2cp7A17 ASP 43 HB2 -0.08 -0.01 0.15 -0.04 2.71 2.73 2cp7A17 ASP 43 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.62 2cp7A17 GLU 44 H -0.05 0.01 -0.11 -0.55 8.60 7.90 2cp7A17 GLU 44 HA -0.02 0.22 0.80 -0.75 4.29 4.55 2cp7A17 GLU 44 HB2 -0.04 -0.05 0.02 -0.04 2.09 1.98 2cp7A17 GLU 44 HB3 -0.02 0.07 -0.05 -0.04 1.99 1.95 2cp7A17 GLU 44 HG2 -0.03 -0.10 -0.14 -0.04 2.34 2.02 2cp7A17 GLU 44 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25 2cp7A17 PRO 45 HA -0.02 0.42 0.52 -0.51 4.44 4.85 2cp7A17 PRO 45 HB2 -0.02 -0.03 0.19 -0.04 2.28 2.39 2cp7A17 PRO 45 HB3 -0.01 0.10 0.09 -0.04 2.02 2.16 2cp7A17 PRO 45 HG2 -0.01 -0.00 0.14 -0.04 2.03 2.11 2cp7A17 PRO 45 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2cp7A17 PRO 45 HD2 -0.01 0.03 0.16 -0.04 3.68 3.82 2cp7A17 PRO 45 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 2cp7A17 ILE 46 H -0.03 0.45 0.30 -0.55 8.25 8.43 2cp7A17 ILE 46 HA -0.02 0.17 0.74 -0.75 4.18 4.32 2cp7A17 ILE 46 HB -0.02 -0.02 0.19 -0.04 1.89 1.99 2cp7A17 ILE 46 HG12 -0.03 -0.04 -0.20 -0.04 1.49 1.17 2cp7A17 ILE 46 HG13 -0.04 0.04 -0.12 -0.04 1.21 1.05 2cp7A17 ILE 46 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.65 2cp7A17 ILE 46 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 2cp7A17 GLY 47 H -0.03 0.22 0.06 -0.55 8.43 8.13 2cp7A17 GLY 47 HA2 -0.04 0.18 0.70 -0.51 4.01 4.35 2cp7A17 GLY 47 HA3 -0.04 -0.09 0.28 -0.51 4.01 3.65 2cp7A17 LYS 48 H -0.06 0.03 0.20 -0.55 8.42 8.04 2cp7A17 LYS 48 HA -0.04 0.26 0.96 -0.75 4.32 4.74 2cp7A17 LYS 48 HB2 -0.07 -0.08 0.15 -0.04 1.87 1.82 2cp7A17 LYS 48 HB3 -0.07 0.00 0.05 -0.04 1.79 1.73 2cp7A17 LYS 48 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.39 2cp7A17 LYS 48 HG3 -0.04 0.07 -0.46 -0.04 1.46 1.00 2cp7A17 LYS 48 HD2 -0.04 -0.07 0.00 -0.04 1.69 1.54 2cp7A17 LYS 48 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 2cp7A17 LYS 48 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2cp7A17 LYS 48 HE3 -0.02 0.08 -0.07 -0.04 2.99 2.95 2cp7A17 ASN 49 H -0.08 0.07 0.30 -0.55 8.53 8.28 2cp7A17 ASN 49 HA -0.07 0.25 0.95 -0.75 4.76 5.14 2cp7A17 ASN 49 HB2 -0.11 0.04 0.07 -0.04 2.88 2.84 2cp7A17 ASN 49 HB3 -0.07 0.14 0.22 -0.04 2.79 3.04 2cp7A17 ASN 49 HD21 -0.09 -0.01 0.02 -0.04 7.03 6.90 2cp7A17 ASN 49 HD22 -0.19 0.03 -0.01 -0.04 7.74 7.52 2cp7A17 ASP 50 H -0.09 0.26 0.16 -0.55 8.40 8.18 2cp7A17 ASP 50 HA -0.06 0.12 0.81 -0.75 4.63 4.74 2cp7A17 ASP 50 HB2 -0.05 0.21 0.08 -0.04 2.71 2.91 2cp7A17 ASP 50 HB3 -0.05 -0.20 0.03 -0.04 2.70 2.44 2cp7A17 GLY 51 H -0.22 0.13 -0.16 -0.55 8.43 7.62 2cp7A17 GLY 51 HA2 -1.47 -0.02 0.22 -0.51 4.01 2.23 2cp7A17 GLY 51 HA3 -0.57 0.40 0.79 -0.51 4.01 4.12 2cp7A17 SER 52 H -0.14 0.11 -0.32 -0.55 8.46 7.57 2cp7A17 SER 52 HA 0.19 0.24 1.06 -0.75 4.49 5.23 2cp7A17 SER 52 HB2 -0.04 -0.05 -0.18 -0.04 3.95 3.64 2cp7A17 SER 52 HB3 -0.05 0.12 -0.40 -0.04 3.93 3.55 2cp7A17 VAL 53 H 0.18 0.75 0.17 -0.55 8.24 8.79 2cp7A17 VAL 53 HA -0.00 0.09 0.75 -0.75 4.13 4.22 2cp7A17 VAL 53 HB 0.16 -0.00 0.05 -0.04 2.12 2.29 2cp7A17 VAL 53 HG13 -0.22 0.01 -0.02 -0.04 0.97 0.70 2cp7A17 VAL 53 HG23 0.02 0.05 -0.30 -0.04 0.95 0.68 2cp7A17 ALA 54 H -0.02 0.21 0.12 -0.55 8.40 8.17 2cp7A17 ALA 54 HA -0.02 0.08 0.34 -0.75 4.34 3.99 2cp7A17 ALA 54 HB3 0.02 0.05 -0.00 -0.04 1.41 1.43 2cp7A17 GLY 55 H -0.02 0.02 -0.46 -0.55 8.43 7.42 2cp7A17 GLY 55 HA2 -0.04 0.01 0.23 -0.51 4.01 3.70 2cp7A17 GLY 55 HA3 -0.04 0.22 0.63 -0.51 4.01 4.31 2cp7A17 VAL 56 H -0.05 0.37 -0.64 -0.55 8.24 7.37 2cp7A17 VAL 56 HA -0.19 0.08 0.48 -0.75 4.13 3.74 2cp7A17 VAL 56 HB -0.21 -0.00 0.18 -0.04 2.12 2.04 2cp7A17 VAL 56 HG13 -0.66 -0.00 -0.13 -0.04 0.97 0.13 2cp7A17 VAL 56 HG23 -0.08 0.01 0.00 -0.04 0.95 0.84 2cp7A17 ARG 57 H -0.20 0.22 0.20 -0.55 8.46 8.13 2cp7A17 ARG 57 HA -0.13 -0.01 0.68 -0.75 4.34 4.13 2cp7A17 ARG 57 HB2 -0.08 0.04 0.03 -0.04 1.90 1.85 2cp7A17 ARG 57 HB3 -0.08 0.02 0.11 -0.04 1.80 1.82 2cp7A17 ARG 57 HG2 -0.01 0.01 -0.31 -0.04 1.67 1.32 2cp7A17 ARG 57 HG3 -0.06 0.01 -0.12 -0.04 1.67 1.45 2cp7A17 ARG 57 HD2 -0.02 0.01 -0.13 -0.04 3.22 3.04 2cp7A17 ARG 57 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.05 2cp7A17 TYR 58 H 0.04 0.28 0.21 -0.55 8.29 8.27 2cp7A17 TYR 58 HA 0.03 0.17 0.79 -0.75 4.56 4.80 2cp7A17 TYR 58 HB2 0.21 0.14 0.13 -0.04 3.06 3.49 2cp7A17 TYR 58 HB3 -0.20 -0.06 0.02 -0.04 2.98 2.69 2cp7A17 TYR 58 HD2 -0.58 0.14 0.11 -0.04 7.15 6.78 2cp7A17 TYR 58 HE2 -0.23 -0.07 0.04 -0.04 6.85 6.55 2cp7A17 PHE 59 H -0.17 0.21 0.12 -0.55 8.34 7.96 2cp7A17 PHE 59 HA 0.15 0.13 0.41 -0.75 4.62 4.56 2cp7A17 PHE 59 HB2 0.12 0.04 0.05 -0.04 3.15 3.32 2cp7A17 PHE 59 HB3 0.26 0.17 -0.16 -0.04 3.06 3.29 2cp7A17 PHE 59 HD2 0.22 0.12 -0.41 -0.04 7.28 7.16 2cp7A17 PHE 59 HE2 -0.17 0.04 -0.15 -0.04 7.38 7.06 2cp7A17 PHE 59 HZ -0.45 -0.07 -0.13 -0.04 7.32 6.62 2cp7A17 GLN 60 H 0.26 0.18 0.12 -0.55 8.47 8.47 2cp7A17 GLN 60 HA 0.01 0.17 0.87 -0.75 4.36 4.66 2cp7A17 GLN 60 HB2 0.07 -0.02 0.03 -0.04 2.15 2.18 2cp7A17 GLN 60 HB3 0.08 0.01 0.04 -0.04 2.02 2.11 2cp7A17 GLN 60 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.33 2cp7A17 GLN 60 HG3 0.02 0.01 0.03 -0.04 2.39 2.42 2cp7A17 GLN 60 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 2cp7A17 GLN 60 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2cp7A17 CYS 61 H 0.01 0.31 0.19 -0.55 8.50 8.47 2cp7A17 CYS 61 HA 0.06 0.03 0.40 -0.75 4.58 4.32 2cp7A17 CYS 61 HB2 0.10 0.08 0.00 -0.04 2.97 3.11 2cp7A17 CYS 61 HB3 0.25 0.13 -0.10 -0.04 2.97 3.21 2cp7A17 GLU 62 H 0.02 0.11 0.09 -0.55 8.60 8.28 2cp7A17 GLU 62 HA -0.00 0.06 0.42 -0.75 4.29 4.01 2cp7A17 GLU 62 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 2cp7A17 GLU 62 HB3 -0.00 0.12 0.05 -0.04 1.99 2.12 2cp7A17 GLU 62 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 2cp7A17 GLU 62 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 2cp7A17 PRO 63 HA -0.03 -0.02 0.41 -0.51 4.44 4.30 2cp7A17 PRO 63 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.27 2cp7A17 PRO 63 HB3 -0.02 0.01 0.08 -0.04 2.02 2.04 2cp7A17 PRO 63 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 2cp7A17 PRO 63 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 2cp7A17 PRO 63 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 2cp7A17 PRO 63 HD3 -0.01 0.11 0.24 -0.04 3.65 3.95 2cp7A17 LEU 64 H -0.03 0.11 0.05 -0.55 8.37 7.94 2cp7A17 LEU 64 HA -0.04 0.11 0.22 -0.75 4.35 3.89 2cp7A17 LEU 64 HB2 -0.02 0.21 -0.15 -0.04 1.64 1.64 2cp7A17 LEU 64 HB3 -0.03 -0.16 0.03 -0.04 1.64 1.45 2cp7A17 LEU 64 HG -0.03 -0.04 -0.13 -0.04 1.64 1.40 2cp7A17 LEU 64 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 2cp7A17 LEU 64 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.71 2cp7A17 LYS 65 H -0.02 0.20 -0.23 -0.55 8.42 7.81 2cp7A17 LYS 65 HA -0.01 0.19 0.79 -0.75 4.32 4.53 2cp7A17 LYS 65 HB2 0.01 0.18 -0.26 -0.04 1.87 1.75 2cp7A17 LYS 65 HB3 0.02 -0.13 0.14 -0.04 1.79 1.78 2cp7A17 LYS 65 HG2 -0.01 0.17 -0.16 -0.04 1.46 1.42 2cp7A17 LYS 65 HG3 -0.01 0.05 -0.33 -0.04 1.46 1.14 2cp7A17 LYS 65 HD2 0.01 -0.21 -0.03 -0.04 1.69 1.43 2cp7A17 LYS 65 HD3 0.01 0.16 -0.03 -0.04 1.68 1.78 2cp7A17 LYS 65 HE2 -0.00 0.14 -0.10 -0.04 2.99 2.98 2cp7A17 LYS 65 HE3 -0.00 -0.10 -0.04 -0.04 2.99 2.81 2cp7A17 GLY 66 H -0.03 0.22 -0.07 -0.55 8.43 8.00 2cp7A17 GLY 66 HA2 0.06 0.39 0.76 -0.51 4.01 4.71 2cp7A17 GLY 66 HA3 0.05 -0.09 0.15 -0.51 4.01 3.62 2cp7A17 ILE 67 H -0.12 0.74 0.34 -0.55 8.25 8.67 2cp7A17 ILE 67 HA -0.20 0.06 0.77 -0.75 4.18 4.06 2cp7A17 ILE 67 HB -0.07 -0.06 -0.12 -0.04 1.89 1.60 2cp7A17 ILE 67 HG12 0.03 0.11 -0.20 -0.04 1.49 1.39 2cp7A17 ILE 67 HG13 -0.03 -0.08 0.15 -0.04 1.21 1.20 2cp7A17 ILE 67 HG23 -0.06 0.02 -0.16 -0.04 0.93 0.69 2cp7A17 ILE 67 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.81 2cp7A17 PHE 68 H 0.04 0.17 0.12 -0.55 8.34 8.11 2cp7A17 PHE 68 HA 0.15 0.33 0.87 -0.75 4.62 5.22 2cp7A17 PHE 68 HB2 -0.15 -0.00 0.08 -0.04 3.15 3.03 2cp7A17 PHE 68 HB3 0.37 0.01 -0.10 -0.04 3.06 3.29 2cp7A17 PHE 68 HD2 -0.11 -0.01 -0.25 -0.04 7.28 6.87 2cp7A17 PHE 68 HE2 -0.19 -0.01 -0.17 -0.04 7.38 6.97 2cp7A17 PHE 68 HZ -0.66 0.09 -0.07 -0.04 7.32 6.63 2cp7A17 THR 69 H 0.29 0.61 0.23 -0.55 8.28 8.86 2cp7A17 THR 69 HA 0.32 0.19 0.83 -0.75 4.39 4.98 2cp7A17 THR 69 HB 0.10 0.02 -0.18 -0.04 4.32 4.22 2cp7A17 THR 69 HG23 0.02 0.04 -0.17 -0.04 1.22 1.07 2cp7A17 ARG 70 H 0.02 0.14 0.10 -0.55 8.46 8.17 2cp7A17 ARG 70 HA -0.11 0.25 0.63 -0.75 4.34 4.36 2cp7A17 ARG 70 HB2 -0.05 -0.05 0.12 -0.04 1.90 1.87 2cp7A17 ARG 70 HB3 -0.11 0.01 0.06 -0.04 1.80 1.72 2cp7A17 ARG 70 HG2 -0.21 -0.05 -0.01 -0.04 1.67 1.36 2cp7A17 ARG 70 HG3 -0.10 0.03 0.04 -0.04 1.67 1.59 2cp7A17 ARG 70 HD2 -0.20 -0.02 -0.01 -0.04 3.22 2.96 2cp7A17 ARG 70 HD3 -0.44 0.09 -0.04 -0.04 3.22 2.79 2cp7A17 PRO 71 HA -0.10 0.09 0.24 -0.51 4.44 4.16 2cp7A17 PRO 71 HB2 0.07 0.03 -0.01 -0.04 2.28 2.32 2cp7A17 PRO 71 HB3 0.07 0.09 0.00 -0.04 2.02 2.14 2cp7A17 PRO 71 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 2cp7A17 PRO 71 HG3 0.04 0.08 -0.05 -0.04 2.03 2.06 2cp7A17 PRO 71 HD2 -0.05 0.07 0.19 -0.04 3.68 3.85 2cp7A17 PRO 71 HD3 -0.01 0.29 0.27 -0.04 3.65 4.16 2cp7A17 SER 72 H -0.00 0.11 -0.26 -0.55 8.46 7.76 2cp7A17 SER 72 HA 0.08 0.10 0.37 -0.75 4.49 4.29 2cp7A17 SER 72 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 2cp7A17 SER 72 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.83 2cp7A17 LYS 73 H -0.00 0.29 -0.61 -0.55 8.42 7.55 2cp7A17 LYS 73 HA 0.03 0.18 0.70 -0.75 4.32 4.48 2cp7A17 LYS 73 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 2cp7A17 LYS 73 HB3 0.02 -0.06 0.19 -0.04 1.79 1.90 2cp7A17 LYS 73 HG2 -0.01 -0.11 -0.10 -0.04 1.46 1.19 2cp7A17 LYS 73 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.41 2cp7A17 LYS 73 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2cp7A17 LYS 73 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2cp7A17 LYS 73 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 2cp7A17 LYS 73 HE3 0.02 0.16 -0.44 -0.04 2.99 2.69 2cp7A17 LEU 74 H 0.05 0.39 -0.57 -0.55 8.37 7.70 2cp7A17 LEU 74 HA -0.04 0.09 0.83 -0.75 4.35 4.48 2cp7A17 LEU 74 HB2 -0.37 0.22 0.11 -0.04 1.64 1.56 2cp7A17 LEU 74 HB3 -0.78 -0.09 -0.06 -0.04 1.64 0.67 2cp7A17 LEU 74 HG -0.20 0.01 -0.16 -0.04 1.64 1.26 2cp7A17 LEU 74 HD13 -0.70 -0.01 -0.12 -0.04 0.93 0.06 2cp7A17 LEU 74 HD23 -0.18 -0.01 -0.22 -0.04 0.89 0.44 2cp7A17 THR 75 H 0.14 0.19 0.27 -0.55 8.28 8.33 2cp7A17 THR 75 HA 0.17 0.26 0.92 -0.75 4.39 4.99 2cp7A17 THR 75 HB 0.19 -0.14 -0.05 -0.04 4.32 4.29 2cp7A17 THR 75 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 2cp7A17 ARG 76 H 0.07 0.26 0.04 -0.55 8.46 8.27 2cp7A17 ARG 76 HA 0.18 0.16 0.95 -0.75 4.34 4.88 2cp7A17 ARG 76 HB2 0.02 0.03 0.20 -0.04 1.90 2.11 2cp7A17 ARG 76 HB3 0.04 0.02 0.08 -0.04 1.80 1.90 2cp7A17 ARG 76 HG2 0.37 0.08 -0.10 -0.04 1.67 1.98 2cp7A17 ARG 76 HG3 0.17 -0.01 -0.12 -0.04 1.67 1.67 2cp7A17 ARG 76 HD2 -0.12 0.00 0.00 -0.04 3.22 3.07 2cp7A17 ARG 76 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 2cp7A17 LYS 77 H -0.26 0.13 -0.12 -0.55 8.42 7.62 2cp7A17 LYS 77 HA -1.37 -0.10 0.33 -0.75 4.32 2.43 2cp7A17 LYS 77 HB2 -0.22 -0.04 -0.13 -0.04 1.87 1.44 2cp7A17 LYS 77 HB3 -0.22 0.28 0.12 -0.04 1.79 1.93 2cp7A17 LYS 77 HG2 -0.23 0.16 -0.19 -0.04 1.46 1.16 2cp7A17 LYS 77 HG3 -0.41 -0.15 -0.04 -0.04 1.46 0.82 2cp7A17 LYS 77 HD2 -0.10 -0.03 -0.03 -0.04 1.69 1.48 2cp7A17 LYS 77 HD3 -0.09 0.03 -0.05 -0.04 1.68 1.52 2cp7A17 LYS 77 HE2 -0.09 0.07 -0.13 -0.04 2.99 2.80 2cp7A17 LYS 77 HE3 -0.08 -0.06 -0.08 -0.04 2.99 2.73 2cp7A17 VAL 78 H -1.46 0.03 0.02 -0.55 8.24 6.28 2cp7A17 VAL 78 HA -0.31 0.14 0.42 -0.75 4.13 3.64 2cp7A17 VAL 78 HB -0.18 0.07 -0.00 -0.04 2.12 1.97 2cp7A17 VAL 78 HG13 -0.44 0.03 -0.15 -0.04 0.97 0.37 2cp7A17 VAL 78 HG23 -0.29 -0.06 -0.04 -0.04 0.95 0.52 2cp7A17 SER 79 H -0.39 -0.13 -0.13 -0.55 8.46 7.25 2cp7A17 SER 79 HA -0.11 0.09 0.32 -0.75 4.49 4.03 2cp7A17 SER 79 HB2 -0.08 -0.09 0.10 -0.04 3.95 3.84 2cp7A17 SER 79 HB3 -0.09 0.00 0.07 -0.04 3.93 3.86 2cp7A17 GLY 80 H -0.07 0.02 -0.00 -0.55 8.43 7.83 2cp7A17 GLY 80 HA2 -0.06 0.04 0.32 -0.51 4.01 3.79 2cp7A17 GLY 80 HA3 -0.07 0.15 0.49 -0.51 4.01 4.08 2cp7A17 PRO 81 HA -0.02 0.07 0.45 -0.51 4.44 4.43 2cp7A17 PRO 81 HB2 -0.02 0.04 -0.09 -0.04 2.28 2.17 2cp7A17 PRO 81 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2cp7A17 PRO 81 HG2 -0.02 0.03 0.03 -0.04 2.03 2.02 2cp7A17 PRO 81 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 2cp7A17 PRO 81 HD2 -0.04 0.15 0.15 -0.04 3.68 3.90 2cp7A17 PRO 81 HD3 -0.04 0.02 0.14 -0.04 3.65 3.73 2cp7A17 SER 82 H -0.02 0.16 0.12 -0.55 8.46 8.17 2cp7A17 SER 82 HA -0.02 0.14 0.85 -0.75 4.49 4.71 2cp7A17 SER 82 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 2cp7A17 SER 82 HB3 -0.01 0.02 0.15 -0.04 3.93 4.04 2cp7A17 SER 83 H -0.01 0.20 0.05 -0.55 8.46 8.15 2cp7A17 SER 83 HA -0.01 0.18 0.69 -0.75 4.49 4.60 2cp7A17 SER 83 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 2cp7A17 SER 83 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 2cp7A17 GLY 84 H -0.01 0.08 0.03 -0.55 8.43 7.99 2cp7A17 GLY 84 HA2 -0.01 0.27 0.67 -0.51 4.01 4.44 2cp7A17 GLY 84 HA3 -0.01 0.04 0.16 -0.51 4.01 3.70