============================================================================= 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 14 1.000 7.538 7.754 -5.719 -99.200 -91.000 HIS 16 0.900 -2.936 8.727 -1.872 -99.200 -91.000 PHE 27 1.000 -0.270 5.933 1.711 -99.200 -91.000 TRP 44 1.040 -5.826 3.210 -8.177 -99.200 -91.000 TRP6 44 1.020 -5.522 5.099 -6.817 -99.200 -91.000 TYR 46 0.840 -9.315 -1.741 1.417 -99.200 -91.000 HIS 49 0.900 -1.160 4.603 7.957 -99.200 -91.000 TRP 57 1.040 -10.449 0.983 -1.859 -99.200 -91.000 TRP6 57 1.020 -9.975 -1.033 -2.966 -99.200 -91.000 PHE 58 1.000 -2.211 0.330 -1.151 -99.200 -91.000 TYR 62 0.840 1.224 7.800 -5.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spkA7 GLY 1 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.64 1spkA7 GLY 1 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.62 1spkA7 SER 2 H -0.00 0.11 0.09 -0.55 8.46 8.12 1spkA7 SER 2 HA -0.00 0.23 0.97 -0.75 4.49 4.93 1spkA7 SER 2 HB2 -0.00 0.03 -0.08 -0.04 3.95 3.85 1spkA7 SER 2 HB3 -0.00 -0.02 -0.08 -0.04 3.93 3.79 1spkA7 SER 3 H -0.00 0.25 0.14 -0.55 8.46 8.30 1spkA7 SER 3 HA -0.00 0.16 0.92 -0.75 4.49 4.81 1spkA7 SER 3 HB2 -0.00 -0.00 -0.07 -0.04 3.95 3.83 1spkA7 SER 3 HB3 -0.00 -0.00 0.00 -0.04 3.93 3.89 1spkA7 GLY 4 H -0.00 0.12 0.04 -0.55 8.43 8.04 1spkA7 GLY 4 HA2 0.00 -0.04 0.37 -0.51 4.01 3.84 1spkA7 GLY 4 HA3 0.00 0.18 0.77 -0.51 4.01 4.46 1spkA7 SER 5 H 0.00 0.21 0.12 -0.55 8.46 8.24 1spkA7 SER 5 HA 0.00 0.06 0.36 -0.75 4.49 4.16 1spkA7 SER 5 HB2 0.00 0.27 -0.06 -0.04 3.95 4.12 1spkA7 SER 5 HB3 -0.00 -0.05 -0.28 -0.04 3.93 3.56 1spkA7 SER 6 H 0.01 0.19 0.09 -0.55 8.46 8.20 1spkA7 SER 6 HA 0.01 0.03 0.68 -0.75 4.49 4.46 1spkA7 SER 6 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 1spkA7 SER 6 HB3 0.02 0.07 -0.02 -0.04 3.93 3.95 1spkA7 GLY 7 H 0.01 0.02 0.14 -0.55 8.43 8.05 1spkA7 GLY 7 HA2 0.01 0.15 0.16 -0.51 4.01 3.82 1spkA7 GLY 7 HA3 0.00 0.11 0.48 -0.51 4.01 4.09 1spkA7 GLN 8 H 0.01 -0.00 0.14 -0.55 8.47 8.06 1spkA7 GLN 8 HA -0.01 0.08 0.39 -0.75 4.36 4.07 1spkA7 GLN 8 HB2 0.01 -0.02 0.13 -0.04 2.15 2.22 1spkA7 GLN 8 HB3 -0.00 0.09 0.05 -0.04 2.02 2.11 1spkA7 GLN 8 HG2 -0.00 -0.03 0.11 -0.04 2.40 2.44 1spkA7 GLN 8 HG3 -0.00 0.03 0.08 -0.04 2.39 2.46 1spkA7 GLN 8 HE21 -0.01 0.03 0.08 -0.04 6.97 7.03 1spkA7 GLN 8 HE22 -0.02 -0.00 0.05 -0.04 7.69 7.68 1spkA7 LYS 9 H -0.03 0.13 0.25 -0.55 8.42 8.22 1spkA7 LYS 9 HA -0.06 0.31 1.13 -0.75 4.32 4.95 1spkA7 LYS 9 HB2 -0.05 -0.09 0.11 -0.04 1.87 1.80 1spkA7 LYS 9 HB3 -0.07 0.04 0.03 -0.04 1.79 1.75 1spkA7 LYS 9 HG2 -0.04 0.17 -0.19 -0.04 1.46 1.36 1spkA7 LYS 9 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.30 1spkA7 LYS 9 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.48 1spkA7 LYS 9 HD3 -0.06 -0.00 -0.13 -0.04 1.68 1.45 1spkA7 LYS 9 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 1spkA7 LYS 9 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.85 1spkA7 VAL 10 H -0.13 0.55 0.35 -0.55 8.24 8.46 1spkA7 VAL 10 HA -0.09 0.20 1.12 -0.75 4.13 4.60 1spkA7 VAL 10 HB -0.13 -0.01 -0.11 -0.04 2.12 1.82 1spkA7 VAL 10 HG13 0.01 0.01 -0.33 -0.04 0.97 0.61 1spkA7 VAL 10 HG23 -0.20 0.00 -0.12 -0.04 0.95 0.59 1spkA7 LYS 11 H -0.14 0.78 0.32 -0.55 8.42 8.83 1spkA7 LYS 11 HA -0.22 0.32 1.08 -0.75 4.32 4.75 1spkA7 LYS 11 HB2 -0.12 -0.00 -0.06 -0.04 1.87 1.64 1spkA7 LYS 11 HB3 -0.12 -0.03 -0.01 -0.04 1.79 1.59 1spkA7 LYS 11 HG2 -0.15 -0.03 -0.44 -0.04 1.46 0.81 1spkA7 LYS 11 HG3 -0.14 0.16 0.00 -0.04 1.46 1.44 1spkA7 LYS 11 HD2 -0.09 -0.06 -0.06 -0.04 1.69 1.44 1spkA7 LYS 11 HD3 -0.10 -0.03 -0.07 -0.04 1.68 1.44 1spkA7 LYS 11 HE2 -0.08 -0.06 0.04 -0.04 2.99 2.85 1spkA7 LYS 11 HE3 -0.09 0.29 0.07 -0.04 2.99 3.22 1spkA7 THR 12 H -0.29 0.49 0.11 -0.55 8.28 8.05 1spkA7 THR 12 HA -0.22 0.24 0.73 -0.75 4.39 4.38 1spkA7 THR 12 HB -0.06 0.20 0.02 -0.04 4.32 4.44 1spkA7 THR 12 HG23 -0.92 -0.03 -0.14 -0.04 1.22 0.09 1spkA7 ILE 13 H -0.26 0.32 0.11 -0.55 8.25 7.86 1spkA7 ILE 13 HA -0.32 0.14 0.75 -0.75 4.18 4.00 1spkA7 ILE 13 HB -0.81 -0.02 0.08 -0.04 1.89 1.09 1spkA7 ILE 13 HG12 -0.33 0.01 -0.15 -0.04 1.49 0.98 1spkA7 ILE 13 HG13 -1.30 -0.00 -0.15 -0.04 1.21 -0.28 1spkA7 ILE 13 HG23 -0.24 0.03 -0.11 -0.04 0.93 0.56 1spkA7 ILE 13 HD13 -0.28 0.01 -0.04 -0.04 0.88 0.53 1spkA7 PHE 14 H -0.15 0.22 0.03 -0.55 8.34 7.89 1spkA7 PHE 14 HA -0.10 0.18 0.75 -0.75 4.62 4.70 1spkA7 PHE 14 HB2 -0.59 -0.03 -0.00 -0.04 3.15 2.49 1spkA7 PHE 14 HB3 -0.36 0.08 0.04 -0.04 3.06 2.78 1spkA7 PHE 14 HD2 -0.14 0.01 0.04 -0.04 7.28 7.16 1spkA7 PHE 14 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.30 1spkA7 PHE 14 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.21 1spkA7 PRO 15 HA 0.14 0.08 0.53 -0.51 4.44 4.68 1spkA7 PRO 15 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 1spkA7 PRO 15 HB3 0.06 -0.10 0.16 -0.04 2.02 2.10 1spkA7 PRO 15 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1spkA7 PRO 15 HG3 0.04 0.04 0.10 -0.04 2.03 2.18 1spkA7 PRO 15 HD2 0.06 0.13 0.23 -0.04 3.68 4.06 1spkA7 PRO 15 HD3 0.12 0.17 0.21 -0.04 3.65 4.11 1spkA7 HIS 16 H -0.03 0.36 0.15 -0.55 8.41 8.34 1spkA7 HIS 16 HA 0.05 0.09 0.70 -0.75 4.63 4.72 1spkA7 HIS 16 HB2 0.39 0.09 -0.06 -0.04 3.26 3.64 1spkA7 HIS 16 HB3 0.00 0.00 -0.02 -0.04 3.20 3.15 1spkA7 HIS 16 HD2 0.28 -0.00 -0.02 -0.04 6.97 7.19 1spkA7 HIS 16 HE1 0.21 -0.13 0.05 -0.04 7.75 7.83 1spkA7 THR 17 H -0.17 0.19 0.09 -0.55 8.28 7.84 1spkA7 THR 17 HA -0.24 -0.01 0.83 -0.75 4.39 4.22 1spkA7 THR 17 HB -0.10 0.06 0.07 -0.04 4.32 4.31 1spkA7 THR 17 HG23 -0.06 -0.03 -0.02 -0.04 1.22 1.07 1spkA7 ALA 18 H -0.18 -0.02 0.11 -0.55 8.40 7.76 1spkA7 ALA 18 HA -0.13 0.22 0.64 -0.75 4.34 4.32 1spkA7 ALA 18 HB3 0.07 0.03 -0.59 -0.04 1.41 0.87 1spkA7 GLY 19 H -0.05 -0.06 0.02 -0.55 8.43 7.80 1spkA7 GLY 19 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1spkA7 GLY 19 HA3 -0.01 0.15 0.41 -0.51 4.01 4.04 1spkA7 ASN 20 H 0.02 -0.01 -0.11 -0.55 8.53 7.88 1spkA7 ASN 20 HA 0.04 -0.02 0.34 -0.75 4.76 4.37 1spkA7 ASN 20 HB2 0.02 -0.08 -0.36 -0.04 2.88 2.42 1spkA7 ASN 20 HB3 0.02 0.05 0.39 -0.04 2.79 3.21 1spkA7 ASN 20 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1spkA7 ASN 20 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 1spkA7 ASN 21 H 0.03 0.50 -0.13 -0.55 8.53 8.39 1spkA7 ASN 21 HA 0.03 0.03 0.27 -0.75 4.76 4.34 1spkA7 ASN 21 HB2 0.05 0.19 -0.35 -0.04 2.88 2.73 1spkA7 ASN 21 HB3 0.09 -0.03 -0.10 -0.04 2.79 2.72 1spkA7 ASN 21 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1spkA7 ASN 21 HD22 0.02 0.09 0.06 -0.04 7.74 7.87 1spkA7 LYS 22 H 0.06 -0.08 0.16 -0.55 8.42 8.01 1spkA7 LYS 22 HA 0.09 0.30 1.00 -0.75 4.32 4.95 1spkA7 LYS 22 HB2 0.03 -0.07 0.11 -0.04 1.87 1.89 1spkA7 LYS 22 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 1spkA7 LYS 22 HG2 0.03 0.01 -0.03 -0.04 1.46 1.42 1spkA7 LYS 22 HG3 0.04 0.19 -0.26 -0.04 1.46 1.39 1spkA7 LYS 22 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.52 1spkA7 LYS 22 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1spkA7 LYS 22 HE2 0.01 0.01 -0.07 -0.04 2.99 2.91 1spkA7 LYS 22 HE3 0.02 0.12 -0.23 -0.04 2.99 2.86 1spkA7 THR 23 H 0.07 0.03 0.10 -0.55 8.28 7.93 1spkA7 THR 23 HA 0.45 0.24 0.90 -0.75 4.39 5.22 1spkA7 THR 23 HB -0.22 0.02 0.12 -0.04 4.32 4.19 1spkA7 THR 23 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.05 1spkA7 LEU 24 H 0.24 0.41 -0.30 -0.55 8.37 8.17 1spkA7 LEU 24 HA 0.42 0.39 0.76 -0.75 4.35 5.16 1spkA7 LEU 24 HB2 0.15 -0.07 -0.13 -0.04 1.64 1.56 1spkA7 LEU 24 HB3 0.30 0.07 -0.03 -0.04 1.64 1.95 1spkA7 LEU 24 HG 0.09 -0.13 -0.66 -0.04 1.64 0.89 1spkA7 LEU 24 HD13 0.10 0.01 -0.04 -0.04 0.93 0.96 1spkA7 LEU 24 HD23 0.27 0.05 0.12 -0.04 0.89 1.28 1spkA7 LEU 25 H 0.50 0.47 0.11 -0.55 8.37 8.91 1spkA7 LEU 25 HA 0.22 0.19 0.79 -0.75 4.35 4.80 1spkA7 LEU 25 HB2 0.35 -0.16 -0.25 -0.04 1.64 1.54 1spkA7 LEU 25 HB3 0.62 0.07 -0.22 -0.04 1.64 2.06 1spkA7 LEU 25 HG 0.46 0.04 -0.14 -0.04 1.64 1.97 1spkA7 LEU 25 HD13 0.16 0.00 -0.21 -0.04 0.93 0.84 1spkA7 LEU 25 HD23 0.19 0.03 -0.22 -0.04 0.89 0.84 1spkA7 SER 26 H 0.18 0.20 0.12 -0.55 8.46 8.42 1spkA7 SER 26 HA -0.21 0.36 1.17 -0.75 4.49 5.06 1spkA7 SER 26 HB2 -0.05 -0.03 0.17 -0.04 3.95 3.99 1spkA7 SER 26 HB3 0.00 -0.13 0.08 -0.04 3.93 3.84 1spkA7 PHE 27 H -0.41 0.53 0.26 -0.55 8.34 8.16 1spkA7 PHE 27 HA 0.27 0.06 0.51 -0.75 4.62 4.71 1spkA7 PHE 27 HB2 -0.03 0.05 0.01 -0.04 3.15 3.13 1spkA7 PHE 27 HB3 0.11 0.06 -0.18 -0.04 3.06 3.00 1spkA7 PHE 27 HD2 0.06 -0.03 -0.55 -0.04 7.28 6.71 1spkA7 PHE 27 HE2 0.11 0.06 -0.18 -0.04 7.38 7.34 1spkA7 PHE 27 HZ 0.09 -0.00 -0.13 -0.04 7.32 7.23 1spkA7 ALA 28 H 0.27 0.15 0.14 -0.55 8.40 8.42 1spkA7 ALA 28 HA 0.14 0.13 0.91 -0.75 4.34 4.76 1spkA7 ALA 28 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 1spkA7 GLN 29 H 0.08 0.09 0.05 -0.55 8.47 8.14 1spkA7 GLN 29 HA 0.03 0.07 0.10 -0.75 4.36 3.81 1spkA7 GLN 29 HB2 0.05 -0.06 -0.18 -0.04 2.15 1.91 1spkA7 GLN 29 HB3 0.02 -0.03 0.01 -0.04 2.02 1.97 1spkA7 GLN 29 HG2 -0.06 0.13 -0.23 -0.04 2.40 2.20 1spkA7 GLN 29 HG3 -0.09 -0.08 -0.64 -0.04 2.39 1.54 1spkA7 GLN 29 HE21 0.05 0.17 -0.02 -0.04 6.97 7.13 1spkA7 GLN 29 HE22 0.04 -0.08 0.02 -0.04 7.69 7.63 1spkA7 GLY 30 H -0.10 0.54 0.21 -0.55 8.43 8.54 1spkA7 GLY 30 HA2 -0.09 0.03 0.39 -0.51 4.01 3.83 1spkA7 GLY 30 HA3 -0.05 0.11 0.72 -0.51 4.01 4.28 1spkA7 ASP 31 H -0.05 0.39 -0.42 -0.55 8.40 7.78 1spkA7 ASP 31 HA -0.08 0.01 0.33 -0.75 4.63 4.13 1spkA7 ASP 31 HB2 -0.20 0.06 0.04 -0.04 2.71 2.57 1spkA7 ASP 31 HB3 -0.33 -0.04 -0.00 -0.04 2.70 2.30 1spkA7 VAL 32 H -0.17 0.11 0.25 -0.55 8.24 7.88 1spkA7 VAL 32 HA -0.24 0.36 1.16 -0.75 4.13 4.65 1spkA7 VAL 32 HB -0.11 -0.06 0.17 -0.04 2.12 2.08 1spkA7 VAL 32 HG13 -0.11 0.00 -0.08 -0.04 0.97 0.74 1spkA7 VAL 32 HG23 -0.11 0.03 -0.04 -0.04 0.95 0.79 1spkA7 LEU 33 H -0.30 0.53 0.30 -0.55 8.37 8.36 1spkA7 LEU 33 HA -0.23 0.31 1.11 -0.75 4.35 4.78 1spkA7 LEU 33 HB2 -0.47 -0.04 -0.18 -0.04 1.64 0.91 1spkA7 LEU 33 HB3 -0.32 0.06 -0.22 -0.04 1.64 1.12 1spkA7 LEU 33 HG -0.65 -0.02 -0.40 -0.04 1.64 0.53 1spkA7 LEU 33 HD13 -1.27 -0.00 -0.29 -0.04 0.93 -0.68 1spkA7 LEU 33 HD23 -0.68 0.00 -0.30 -0.04 0.89 -0.13 1spkA7 THR 34 H -0.10 0.49 0.27 -0.55 8.28 8.39 1spkA7 THR 34 HA -0.06 0.21 0.92 -0.75 4.39 4.71 1spkA7 THR 34 HB -0.04 -0.10 0.14 -0.04 4.32 4.27 1spkA7 THR 34 HG23 -0.02 0.06 -0.01 -0.04 1.22 1.21 1spkA7 LEU 35 H -0.01 0.72 0.21 -0.55 8.37 8.74 1spkA7 LEU 35 HA 0.04 0.16 0.63 -0.75 4.35 4.42 1spkA7 LEU 35 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.57 1spkA7 LEU 35 HB3 0.04 0.03 -0.05 -0.04 1.64 1.62 1spkA7 LEU 35 HG 0.13 -0.03 -0.17 -0.04 1.64 1.53 1spkA7 LEU 35 HD13 0.02 -0.05 -0.35 -0.04 0.93 0.51 1spkA7 LEU 35 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 1spkA7 LEU 36 H 0.03 0.21 0.20 -0.55 8.37 8.27 1spkA7 LEU 36 HA 0.03 0.26 0.92 -0.75 4.35 4.81 1spkA7 LEU 36 HB2 0.19 -0.07 -0.03 -0.04 1.64 1.69 1spkA7 LEU 36 HB3 0.08 -0.00 -0.01 -0.04 1.64 1.67 1spkA7 LEU 36 HG -0.06 -0.02 -0.25 -0.04 1.64 1.27 1spkA7 LEU 36 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1spkA7 LEU 36 HD23 -0.00 0.04 -0.15 -0.04 0.89 0.73 1spkA7 ILE 37 H 0.06 0.09 0.19 -0.55 8.25 8.04 1spkA7 ILE 37 HA 0.04 0.28 0.97 -0.75 4.18 4.71 1spkA7 ILE 37 HB 0.05 -0.06 0.07 -0.04 1.89 1.91 1spkA7 ILE 37 HG12 -0.01 -0.06 0.08 -0.04 1.49 1.46 1spkA7 ILE 37 HG13 0.05 0.09 0.20 -0.04 1.21 1.51 1spkA7 ILE 37 HG23 0.01 0.03 -0.16 -0.04 0.93 0.76 1spkA7 ILE 37 HD13 0.17 -0.01 -0.15 -0.04 0.88 0.85 1spkA7 PRO 38 HA 0.03 0.10 0.48 -0.51 4.44 4.54 1spkA7 PRO 38 HB2 0.03 0.02 0.03 -0.04 2.28 2.31 1spkA7 PRO 38 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1spkA7 PRO 38 HG2 0.03 0.02 0.05 -0.04 2.03 2.08 1spkA7 PRO 38 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1spkA7 PRO 38 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 1spkA7 PRO 38 HD3 0.03 0.28 0.24 -0.04 3.65 4.15 1spkA7 GLU 39 H 0.05 -0.01 -0.28 -0.55 8.60 7.82 1spkA7 GLU 39 HA 0.05 0.20 0.76 -0.75 4.29 4.55 1spkA7 GLU 39 HB2 0.06 -0.03 0.03 -0.04 2.09 2.11 1spkA7 GLU 39 HB3 0.07 0.04 0.02 -0.04 1.99 2.08 1spkA7 GLU 39 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 1spkA7 GLU 39 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 1spkA7 GLU 40 H 0.07 0.18 0.19 -0.55 8.60 8.50 1spkA7 GLU 40 HA 0.17 0.24 0.99 -0.75 4.29 4.93 1spkA7 GLU 40 HB2 0.11 0.02 -0.31 -0.04 2.09 1.87 1spkA7 GLU 40 HB3 0.07 0.10 -0.19 -0.04 1.99 1.93 1spkA7 GLU 40 HG2 0.07 -0.15 0.01 -0.04 2.34 2.23 1spkA7 GLU 40 HG3 0.06 0.05 -0.08 -0.04 2.34 2.33 1spkA7 LYS 41 H 0.29 0.89 0.17 -0.55 8.42 9.21 1spkA7 LYS 41 HA 0.01 0.13 0.57 -0.75 4.32 4.27 1spkA7 LYS 41 HB2 0.07 0.04 0.06 -0.04 1.87 2.00 1spkA7 LYS 41 HB3 -0.15 -0.03 0.20 -0.04 1.79 1.77 1spkA7 LYS 41 HG2 -0.22 0.01 -0.03 -0.04 1.46 1.19 1spkA7 LYS 41 HG3 -1.06 0.01 -0.03 -0.04 1.46 0.33 1spkA7 LYS 41 HD2 -0.38 -0.02 0.01 -0.04 1.69 1.26 1spkA7 LYS 41 HD3 -0.23 0.02 -0.04 -0.04 1.68 1.39 1spkA7 LYS 41 HE2 -0.80 -0.00 -0.02 -0.04 2.99 2.13 1spkA7 LYS 41 HE3 -0.39 0.01 -0.02 -0.04 2.99 2.54 1spkA7 ASP 42 H 0.06 0.59 -0.07 -0.55 8.40 8.43 1spkA7 ASP 42 HA 0.05 0.05 0.29 -0.75 4.63 4.26 1spkA7 ASP 42 HB2 0.03 0.16 -0.29 -0.04 2.71 2.57 1spkA7 ASP 42 HB3 0.06 -0.00 0.28 -0.04 2.70 3.00 1spkA7 GLY 43 H 0.12 0.04 -0.62 -0.55 8.43 7.42 1spkA7 GLY 43 HA2 0.04 0.03 0.24 -0.51 4.01 3.82 1spkA7 GLY 43 HA3 0.07 0.21 0.72 -0.51 4.01 4.51 1spkA7 TRP 44 H 0.50 0.40 -0.23 -0.55 7.97 8.10 1spkA7 TRP 44 HA -0.02 -0.16 0.62 -0.75 4.62 4.31 1spkA7 TRP 44 HB2 0.02 0.00 0.07 -0.04 3.23 3.28 1spkA7 TRP 44 HB3 0.13 0.09 -0.10 -0.04 3.23 3.31 1spkA7 TRP 44 HD1 -0.04 0.11 -0.04 -0.04 7.22 7.21 1spkA7 TRP 44 HE1 -0.05 0.03 -0.02 -0.04 10.20 10.12 1spkA7 TRP 44 HE3 0.12 -0.05 -0.54 -0.04 7.59 7.07 1spkA7 TRP 44 HZ2 -0.07 0.01 -0.01 -0.04 7.44 7.34 1spkA7 TRP 44 HZ3 0.00 0.09 -0.03 -0.04 7.13 7.15 1spkA7 TRP 44 HH2 -0.02 0.03 -0.00 -0.04 7.19 7.15 1spkA7 LEU 45 H -0.32 0.76 0.44 -0.55 8.37 8.70 1spkA7 LEU 45 HA 0.03 0.14 1.04 -0.75 4.35 4.80 1spkA7 LEU 45 HB2 -0.19 -0.05 0.02 -0.04 1.64 1.38 1spkA7 LEU 45 HB3 -0.14 0.08 -0.06 -0.04 1.64 1.48 1spkA7 LEU 45 HG 0.03 -0.02 -0.25 -0.04 1.64 1.36 1spkA7 LEU 45 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.89 1spkA7 LEU 45 HD23 0.05 0.02 -0.03 -0.04 0.89 0.88 1spkA7 TYR 46 H -0.10 0.24 0.23 -0.55 8.29 8.10 1spkA7 TYR 46 HA -0.59 0.25 1.00 -0.75 4.56 4.46 1spkA7 TYR 46 HB2 -1.44 -0.04 0.02 -0.04 3.06 1.56 1spkA7 TYR 46 HB3 -0.47 -0.11 0.11 -0.04 2.98 2.47 1spkA7 TYR 46 HD2 -1.49 -0.11 -0.12 -0.04 7.15 5.39 1spkA7 TYR 46 HE2 -0.45 -0.04 -0.22 -0.04 6.85 6.11 1spkA7 GLY 47 H -0.62 0.44 0.24 -0.55 8.43 7.94 1spkA7 GLY 47 HA2 -0.11 0.10 0.57 -0.51 4.01 4.06 1spkA7 GLY 47 HA3 0.05 -0.01 0.02 -0.51 4.01 3.55 1spkA7 GLU 48 H -0.10 0.68 0.32 -0.55 8.60 8.96 1spkA7 GLU 48 HA -0.11 0.16 0.98 -0.75 4.29 4.56 1spkA7 GLU 48 HB2 -0.06 0.02 -0.06 -0.04 2.09 1.95 1spkA7 GLU 48 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.92 1spkA7 GLU 48 HG2 0.00 0.09 -0.21 -0.04 2.34 2.18 1spkA7 GLU 48 HG3 -0.01 -0.03 -0.27 -0.04 2.34 1.99 1spkA7 HIS 49 H 0.08 0.59 0.19 -0.55 8.41 8.72 1spkA7 HIS 49 HA -0.07 0.18 0.79 -0.75 4.63 4.78 1spkA7 HIS 49 HB2 0.04 0.10 0.11 -0.04 3.26 3.47 1spkA7 HIS 49 HB3 0.02 -0.23 0.21 -0.04 3.20 3.15 1spkA7 HIS 49 HD2 0.23 0.12 -0.01 -0.04 6.97 7.27 1spkA7 HIS 49 HE1 0.03 0.06 -0.03 -0.04 7.75 7.76 1spkA7 ASP 50 H -0.00 0.36 0.23 -0.55 8.40 8.44 1spkA7 ASP 50 HA 0.05 0.17 0.63 -0.75 4.63 4.73 1spkA7 ASP 50 HB2 -0.04 0.18 0.21 -0.04 2.71 3.02 1spkA7 ASP 50 HB3 0.02 -0.07 0.29 -0.04 2.70 2.89 1spkA7 THR 51 H 0.16 0.06 -0.77 -0.55 8.28 7.18 1spkA7 THR 51 HA 0.01 0.21 0.63 -0.75 4.39 4.48 1spkA7 THR 51 HB -0.57 -0.14 0.06 -0.04 4.32 3.62 1spkA7 THR 51 HG23 -0.08 0.01 -0.02 -0.04 1.22 1.09 1spkA7 THR 52 H -0.39 0.12 0.14 -0.55 8.28 7.61 1spkA7 THR 52 HA -0.07 0.16 0.49 -0.75 4.39 4.22 1spkA7 THR 52 HB -0.06 0.07 0.16 -0.04 4.32 4.45 1spkA7 THR 52 HG23 -0.29 0.02 0.11 -0.04 1.22 1.02 1spkA7 LYS 53 H 0.00 -0.07 -0.30 -0.55 8.42 7.50 1spkA7 LYS 53 HA 0.02 0.16 0.33 -0.75 4.32 4.07 1spkA7 LYS 53 HB2 -0.00 0.13 -0.48 -0.04 1.87 1.48 1spkA7 LYS 53 HB3 0.01 -0.01 0.19 -0.04 1.79 1.93 1spkA7 LYS 53 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1spkA7 LYS 53 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 1spkA7 LYS 53 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 1spkA7 LYS 53 HD3 0.01 0.02 -0.18 -0.04 1.68 1.48 1spkA7 LYS 53 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1spkA7 LYS 53 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1spkA7 ALA 54 H 0.01 -0.15 -0.47 -0.55 8.40 7.24 1spkA7 ALA 54 HA 0.02 0.22 0.76 -0.75 4.34 4.59 1spkA7 ALA 54 HB3 0.03 0.02 0.01 -0.04 1.41 1.44 1spkA7 ARG 55 H 0.02 0.25 0.21 -0.55 8.46 8.38 1spkA7 ARG 55 HA -0.10 0.12 1.19 -0.75 4.34 4.79 1spkA7 ARG 55 HB2 -0.10 -0.03 0.06 -0.04 1.90 1.79 1spkA7 ARG 55 HB3 -0.59 0.25 0.04 -0.04 1.80 1.46 1spkA7 ARG 55 HG2 -0.11 0.01 -0.18 -0.04 1.67 1.35 1spkA7 ARG 55 HG3 -0.05 -0.11 -0.46 -0.04 1.67 1.01 1spkA7 ARG 55 HD2 0.05 -0.02 0.04 -0.04 3.22 3.26 1spkA7 ARG 55 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1spkA7 GLY 56 H -0.14 0.22 0.13 -0.55 8.43 8.10 1spkA7 GLY 56 HA2 0.17 0.27 0.70 -0.51 4.01 4.64 1spkA7 GLY 56 HA3 0.19 -0.03 0.00 -0.51 4.01 3.67 1spkA7 TRP 57 H 0.48 0.09 -0.24 -0.55 7.97 7.75 1spkA7 TRP 57 HA 0.28 0.22 0.90 -0.75 4.62 5.26 1spkA7 TRP 57 HB2 0.12 0.18 -0.17 -0.04 3.23 3.32 1spkA7 TRP 57 HB3 0.14 0.00 -0.08 -0.04 3.23 3.24 1spkA7 TRP 57 HD1 0.16 -0.02 -0.05 -0.04 7.22 7.27 1spkA7 TRP 57 HE1 -0.13 0.03 -0.08 -0.04 10.20 9.98 1spkA7 TRP 57 HE3 0.11 0.01 -0.27 -0.04 7.59 7.41 1spkA7 TRP 57 HZ2 -0.37 0.02 -0.07 -0.04 7.44 6.97 1spkA7 TRP 57 HZ3 0.02 -0.05 -0.17 -0.04 7.13 6.89 1spkA7 TRP 57 HH2 -0.13 -0.01 -0.10 -0.04 7.19 6.92 1spkA7 PHE 58 H 0.09 0.60 0.23 -0.55 8.34 8.70 1spkA7 PHE 58 HA 0.43 0.19 0.78 -0.75 4.62 5.27 1spkA7 PHE 58 HB2 0.27 0.08 -0.11 -0.04 3.15 3.35 1spkA7 PHE 58 HB3 0.42 -0.06 -0.33 -0.04 3.06 3.05 1spkA7 PHE 58 HD2 0.03 0.00 -0.56 -0.04 7.28 6.71 1spkA7 PHE 58 HE2 -0.08 -0.04 -0.45 -0.04 7.38 6.77 1spkA7 PHE 58 HZ -0.05 0.03 -0.42 -0.04 7.32 6.83 1spkA7 PRO 59 HA -0.98 0.02 0.59 -0.51 4.44 3.56 1spkA7 PRO 59 HB2 -0.87 -0.08 0.04 -0.04 2.28 1.33 1spkA7 PRO 59 HB3 -2.30 0.10 0.07 -0.04 2.02 -0.15 1spkA7 PRO 59 HG2 -1.21 0.04 0.10 -0.04 2.03 0.91 1spkA7 PRO 59 HG3 -1.46 0.11 0.07 -0.04 2.03 0.71 1spkA7 PRO 59 HD2 -0.07 0.15 0.14 -0.04 3.68 3.86 1spkA7 PRO 59 HD3 -0.34 0.20 0.18 -0.04 3.65 3.65 1spkA7 SER 60 H -0.18 0.31 0.19 -0.55 8.46 8.23 1spkA7 SER 60 HA 0.22 0.05 0.24 -0.75 4.49 4.24 1spkA7 SER 60 HB2 0.05 -0.01 0.06 -0.04 3.95 4.01 1spkA7 SER 60 HB3 0.01 0.11 0.16 -0.04 3.93 4.18 1spkA7 SER 61 H -0.17 -0.07 -0.66 -0.55 8.46 7.01 1spkA7 SER 61 HA 0.04 0.15 0.45 -0.75 4.49 4.38 1spkA7 SER 61 HB2 -0.16 -0.09 0.01 -0.04 3.95 3.67 1spkA7 SER 61 HB3 0.06 0.04 -0.11 -0.04 3.93 3.88 1spkA7 TYR 62 H 0.09 0.55 -0.16 -0.55 8.29 8.22 1spkA7 TYR 62 HA 0.16 0.07 0.55 -0.75 4.56 4.59 1spkA7 TYR 62 HB2 -0.02 0.14 0.13 -0.04 3.06 3.26 1spkA7 TYR 62 HB3 0.14 -0.03 0.08 -0.04 2.98 3.13 1spkA7 TYR 62 HD2 0.07 -0.01 -0.19 -0.04 7.15 6.97 1spkA7 TYR 62 HE2 0.10 -0.01 -0.03 -0.04 6.85 6.87 1spkA7 THR 63 H 0.09 0.43 -0.80 -0.55 8.28 7.45 1spkA7 THR 63 HA -0.14 0.10 0.62 -0.75 4.39 4.22 1spkA7 THR 63 HB -0.17 -0.03 -0.23 -0.04 4.32 3.84 1spkA7 THR 63 HG23 -0.59 -0.03 -0.47 -0.04 1.22 0.10 1spkA7 LYS 64 H -0.13 0.50 0.25 -0.55 8.42 8.48 1spkA7 LYS 64 HA -0.03 0.20 0.92 -0.75 4.32 4.65 1spkA7 LYS 64 HB2 -0.10 0.02 0.01 -0.04 1.87 1.76 1spkA7 LYS 64 HB3 -0.06 0.01 0.11 -0.04 1.79 1.80 1spkA7 LYS 64 HG2 -0.06 0.26 -0.47 -0.04 1.46 1.16 1spkA7 LYS 64 HG3 -0.14 -0.04 -0.21 -0.04 1.46 1.03 1spkA7 LYS 64 HD2 -0.08 -0.02 -0.04 -0.04 1.69 1.51 1spkA7 LYS 64 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.54 1spkA7 LYS 64 HE2 -0.02 0.09 0.08 -0.04 2.99 3.10 1spkA7 LYS 64 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1spkA7 LEU 65 H -0.03 0.14 0.19 -0.55 8.37 8.12 1spkA7 LEU 65 HA -0.04 0.12 0.73 -0.75 4.35 4.40 1spkA7 LEU 65 HB2 -0.02 -0.03 0.21 -0.04 1.64 1.76 1spkA7 LEU 65 HB3 -0.02 0.10 0.11 -0.04 1.64 1.79 1spkA7 LEU 65 HG 0.00 -0.03 -0.02 -0.04 1.64 1.55 1spkA7 LEU 65 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1spkA7 LEU 65 HD23 -0.00 0.00 0.03 -0.04 0.89 0.87 1spkA7 LEU 66 H -0.05 0.48 0.35 -0.55 8.37 8.61 1spkA7 LEU 66 HA -0.06 0.07 0.32 -0.75 4.35 3.93 1spkA7 LEU 66 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.59 1spkA7 LEU 66 HB3 -0.05 -0.08 0.04 -0.04 1.64 1.51 1spkA7 LEU 66 HG -0.07 -0.04 -0.52 -0.04 1.64 0.97 1spkA7 LEU 66 HD13 -0.07 0.00 -0.09 -0.04 0.93 0.74 1spkA7 LEU 66 HD23 -0.09 0.02 -0.36 -0.04 0.89 0.42 1spkA7 SER 67 H -0.04 0.15 0.00 -0.55 8.46 8.03 1spkA7 SER 67 HA -0.02 0.11 0.73 -0.75 4.49 4.55 1spkA7 SER 67 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1spkA7 SER 67 HB3 -0.02 0.00 0.10 -0.04 3.93 3.97 1spkA7 GLY 68 H -0.02 0.10 -0.03 -0.55 8.43 7.94 1spkA7 GLY 68 HA2 -0.02 0.24 0.85 -0.51 4.01 4.58 1spkA7 GLY 68 HA3 -0.02 0.06 0.31 -0.51 4.01 3.86 1spkA7 PRO 69 HA -0.01 0.13 0.41 -0.51 4.44 4.46 1spkA7 PRO 69 HB2 -0.01 0.00 0.10 -0.04 2.28 2.33 1spkA7 PRO 69 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1spkA7 PRO 69 HG2 -0.01 0.06 0.04 -0.04 2.03 2.07 1spkA7 PRO 69 HG3 -0.01 0.06 0.05 -0.04 2.03 2.08 1spkA7 PRO 69 HD2 -0.02 0.10 0.07 -0.04 3.68 3.79 1spkA7 PRO 69 HD3 -0.02 0.13 0.15 -0.04 3.65 3.88 1spkA7 SER 70 H -0.01 0.65 -0.11 -0.55 8.46 8.45 1spkA7 SER 70 HA -0.01 0.01 0.24 -0.75 4.49 3.97 1spkA7 SER 70 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 1spkA7 SER 70 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 1spkA7 SER 71 H -0.01 0.15 -0.18 -0.55 8.46 7.88 1spkA7 SER 71 HA -0.01 0.20 0.95 -0.75 4.49 4.87 1spkA7 SER 71 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.00 1spkA7 SER 71 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 1spkA7 GLY 72 H -0.01 0.19 -0.06 -0.55 8.43 8.01 1spkA7 GLY 72 HA2 -0.01 0.17 0.45 -0.51 4.01 4.11 1spkA7 GLY 72 HA3 -0.01 0.06 0.10 -0.51 4.01 3.65