============================================================================= 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 6.997 7.943 -5.653 -99.200 -91.000 HIS 16 0.900 -3.205 8.897 -2.464 -99.200 -91.000 PHE 27 1.000 -0.060 5.925 1.937 -99.200 -91.000 TRP 44 1.040 -6.335 3.189 -7.626 -99.200 -91.000 TRP6 44 1.020 -6.067 4.880 -6.019 -99.200 -91.000 TYR 46 0.840 -9.300 -2.313 1.628 -99.200 -91.000 HIS 49 0.900 -1.151 4.191 8.127 -99.200 -91.000 TRP 57 1.040 -10.498 0.688 -1.567 -99.200 -91.000 TRP6 57 1.020 -9.949 -1.396 -2.500 -99.200 -91.000 PHE 58 1.000 -2.478 0.193 -0.877 -99.200 -91.000 TYR 62 0.840 0.858 7.897 -5.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spkA8 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 1spkA8 GLY 1 HA3 -0.00 -0.08 0.16 -0.51 4.01 3.58 1spkA8 SER 2 H -0.00 0.07 0.01 -0.55 8.46 8.00 1spkA8 SER 2 HA 0.00 -0.05 0.35 -0.75 4.49 4.03 1spkA8 SER 2 HB2 0.00 -0.06 0.08 -0.04 3.95 3.94 1spkA8 SER 2 HB3 0.00 0.00 0.02 -0.04 3.93 3.92 1spkA8 SER 3 H 0.00 0.02 0.20 -0.55 8.46 8.14 1spkA8 SER 3 HA 0.00 0.01 0.37 -0.75 4.49 4.12 1spkA8 SER 3 HB2 0.00 -0.02 0.20 -0.04 3.95 4.10 1spkA8 SER 3 HB3 0.00 -0.01 0.18 -0.04 3.93 4.06 1spkA8 GLY 4 H 0.00 0.06 0.18 -0.55 8.43 8.12 1spkA8 GLY 4 HA2 0.00 -0.08 0.40 -0.51 4.01 3.82 1spkA8 GLY 4 HA3 0.00 0.00 0.36 -0.51 4.01 3.86 1spkA8 SER 5 H 0.01 0.09 -0.01 -0.55 8.46 8.00 1spkA8 SER 5 HA 0.01 0.04 0.41 -0.75 4.49 4.20 1spkA8 SER 5 HB2 0.00 0.28 -0.30 -0.04 3.95 3.89 1spkA8 SER 5 HB3 0.00 -0.05 -0.06 -0.04 3.93 3.78 1spkA8 SER 6 H 0.01 0.20 0.09 -0.55 8.46 8.21 1spkA8 SER 6 HA 0.01 0.09 0.84 -0.75 4.49 4.67 1spkA8 SER 6 HB2 0.02 -0.04 0.10 -0.04 3.95 3.98 1spkA8 SER 6 HB3 0.02 0.10 0.10 -0.04 3.93 4.11 1spkA8 GLY 7 H 0.01 0.08 0.06 -0.55 8.43 8.03 1spkA8 GLY 7 HA2 0.02 0.17 0.25 -0.51 4.01 3.94 1spkA8 GLY 7 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 1spkA8 GLN 8 H 0.01 0.03 0.08 -0.55 8.47 8.05 1spkA8 GLN 8 HA -0.00 0.06 0.37 -0.75 4.36 4.02 1spkA8 GLN 8 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 1spkA8 GLN 8 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 1spkA8 GLN 8 HG2 0.01 0.03 0.07 -0.04 2.40 2.46 1spkA8 GLN 8 HG3 -0.00 0.01 0.13 -0.04 2.39 2.49 1spkA8 GLN 8 HE21 -0.00 0.03 0.04 -0.04 6.97 7.00 1spkA8 GLN 8 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 1spkA8 LYS 9 H -0.02 0.13 0.26 -0.55 8.42 8.23 1spkA8 LYS 9 HA -0.05 0.31 1.15 -0.75 4.32 4.97 1spkA8 LYS 9 HB2 -0.04 -0.08 0.12 -0.04 1.87 1.82 1spkA8 LYS 9 HB3 -0.07 0.04 0.06 -0.04 1.79 1.78 1spkA8 LYS 9 HG2 -0.03 0.22 -0.28 -0.04 1.46 1.33 1spkA8 LYS 9 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.31 1spkA8 LYS 9 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.50 1spkA8 LYS 9 HD3 -0.06 0.02 -0.14 -0.04 1.68 1.45 1spkA8 LYS 9 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.84 1spkA8 LYS 9 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.95 1spkA8 VAL 10 H -0.12 0.52 0.35 -0.55 8.24 8.44 1spkA8 VAL 10 HA -0.09 0.22 1.11 -0.75 4.13 4.61 1spkA8 VAL 10 HB -0.13 -0.00 -0.10 -0.04 2.12 1.85 1spkA8 VAL 10 HG13 0.02 -0.03 -0.44 -0.04 0.97 0.47 1spkA8 VAL 10 HG23 -0.22 0.00 -0.12 -0.04 0.95 0.57 1spkA8 LYS 11 H -0.14 0.80 0.33 -0.55 8.42 8.85 1spkA8 LYS 11 HA -0.23 0.29 1.06 -0.75 4.32 4.69 1spkA8 LYS 11 HB2 -0.13 -0.00 -0.07 -0.04 1.87 1.63 1spkA8 LYS 11 HB3 -0.12 -0.02 -0.03 -0.04 1.79 1.58 1spkA8 LYS 11 HG2 -0.15 -0.04 -0.43 -0.04 1.46 0.80 1spkA8 LYS 11 HG3 -0.15 0.10 -0.03 -0.04 1.46 1.34 1spkA8 LYS 11 HD2 -0.09 -0.06 -0.06 -0.04 1.69 1.44 1spkA8 LYS 11 HD3 -0.10 -0.03 -0.07 -0.04 1.68 1.44 1spkA8 LYS 11 HE2 -0.08 -0.06 0.04 -0.04 2.99 2.85 1spkA8 LYS 11 HE3 -0.10 0.30 0.06 -0.04 2.99 3.21 1spkA8 THR 12 H -0.31 0.48 0.12 -0.55 8.28 8.02 1spkA8 THR 12 HA -0.23 0.26 0.75 -0.75 4.39 4.41 1spkA8 THR 12 HB -0.08 0.20 0.03 -0.04 4.32 4.43 1spkA8 THR 12 HG23 -1.07 -0.01 -0.14 -0.04 1.22 -0.04 1spkA8 ILE 13 H -0.29 0.34 0.11 -0.55 8.25 7.86 1spkA8 ILE 13 HA -0.32 0.15 0.75 -0.75 4.18 4.01 1spkA8 ILE 13 HB -0.82 -0.02 0.08 -0.04 1.89 1.08 1spkA8 ILE 13 HG12 -0.41 0.02 -0.15 -0.04 1.49 0.91 1spkA8 ILE 13 HG13 -1.67 -0.01 -0.16 -0.04 1.21 -0.67 1spkA8 ILE 13 HG23 -0.26 0.03 -0.12 -0.04 0.93 0.53 1spkA8 ILE 13 HD13 -0.32 0.00 -0.05 -0.04 0.88 0.48 1spkA8 PHE 14 H -0.16 0.23 0.04 -0.55 8.34 7.89 1spkA8 PHE 14 HA -0.10 0.17 0.75 -0.75 4.62 4.69 1spkA8 PHE 14 HB2 -0.67 -0.02 0.00 -0.04 3.15 2.42 1spkA8 PHE 14 HB3 -0.40 0.07 0.05 -0.04 3.06 2.75 1spkA8 PHE 14 HD2 -0.21 0.02 0.05 -0.04 7.28 7.09 1spkA8 PHE 14 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 1spkA8 PHE 14 HZ -0.04 -0.03 -0.03 -0.04 7.32 7.19 1spkA8 PRO 15 HA 0.16 0.06 0.52 -0.51 4.44 4.67 1spkA8 PRO 15 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 1spkA8 PRO 15 HB3 0.07 -0.09 0.18 -0.04 2.02 2.14 1spkA8 PRO 15 HG2 0.03 0.05 0.11 -0.04 2.03 2.19 1spkA8 PRO 15 HG3 0.05 0.05 0.11 -0.04 2.03 2.20 1spkA8 PRO 15 HD2 0.05 0.13 0.24 -0.04 3.68 4.07 1spkA8 PRO 15 HD3 0.13 0.18 0.21 -0.04 3.65 4.13 1spkA8 HIS 16 H -0.16 0.26 0.05 -0.55 8.41 8.02 1spkA8 HIS 16 HA 0.04 0.08 0.54 -0.75 4.63 4.53 1spkA8 HIS 16 HB2 0.41 0.14 -0.16 -0.04 3.26 3.61 1spkA8 HIS 16 HB3 -0.04 0.01 0.03 -0.04 3.20 3.15 1spkA8 HIS 16 HD2 0.23 0.01 0.01 -0.04 6.97 7.17 1spkA8 HIS 16 HE1 0.47 0.01 0.02 -0.04 7.75 8.20 1spkA8 THR 17 H -0.11 0.11 0.08 -0.55 8.28 7.82 1spkA8 THR 17 HA -0.23 -0.02 0.67 -0.75 4.39 4.05 1spkA8 THR 17 HB -0.07 -0.01 0.08 -0.04 4.32 4.28 1spkA8 THR 17 HG23 -0.05 0.01 -0.15 -0.04 1.22 0.98 1spkA8 ALA 18 H -0.13 0.09 -0.00 -0.55 8.40 7.81 1spkA8 ALA 18 HA -0.13 0.04 0.52 -0.75 4.34 4.01 1spkA8 ALA 18 HB3 -0.00 -0.05 -0.24 -0.04 1.41 1.07 1spkA8 GLY 19 H -0.05 0.19 -0.03 -0.55 8.43 7.99 1spkA8 GLY 19 HA2 -0.02 0.13 0.44 -0.51 4.01 4.06 1spkA8 GLY 19 HA3 -0.02 -0.08 0.34 -0.51 4.01 3.74 1spkA8 ASN 20 H -0.00 0.05 0.12 -0.55 8.53 8.15 1spkA8 ASN 20 HA 0.00 0.07 0.36 -0.75 4.76 4.44 1spkA8 ASN 20 HB2 0.01 -0.06 0.16 -0.04 2.88 2.95 1spkA8 ASN 20 HB3 0.01 0.00 -0.05 -0.04 2.79 2.71 1spkA8 ASN 20 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1spkA8 ASN 20 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 1spkA8 ASN 21 H 0.01 -0.10 -0.29 -0.55 8.53 7.60 1spkA8 ASN 21 HA 0.01 0.01 0.22 -0.75 4.76 4.25 1spkA8 ASN 21 HB2 0.02 0.00 -0.22 -0.04 2.88 2.64 1spkA8 ASN 21 HB3 0.04 -0.12 -0.06 -0.04 2.79 2.61 1spkA8 ASN 21 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.94 1spkA8 ASN 21 HD22 0.06 0.03 -0.01 -0.04 7.74 7.79 1spkA8 LYS 22 H 0.03 -0.13 0.11 -0.55 8.42 7.87 1spkA8 LYS 22 HA 0.04 0.33 0.85 -0.75 4.32 4.78 1spkA8 LYS 22 HB2 0.02 -0.09 0.05 -0.04 1.87 1.81 1spkA8 LYS 22 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 1spkA8 LYS 22 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 1spkA8 LYS 22 HG3 0.02 0.34 0.08 -0.04 1.46 1.86 1spkA8 LYS 22 HD2 0.01 0.24 -0.10 -0.04 1.69 1.80 1spkA8 LYS 22 HD3 0.01 -0.11 -0.04 -0.04 1.68 1.50 1spkA8 LYS 22 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1spkA8 LYS 22 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1spkA8 THR 23 H 0.04 0.02 0.13 -0.55 8.28 7.91 1spkA8 THR 23 HA 0.21 0.18 0.61 -0.75 4.39 4.64 1spkA8 THR 23 HB 0.08 0.03 0.16 -0.04 4.32 4.55 1spkA8 THR 23 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 1spkA8 LEU 24 H 0.16 0.70 -0.53 -0.55 8.37 8.15 1spkA8 LEU 24 HA 0.40 0.30 0.80 -0.75 4.35 5.10 1spkA8 LEU 24 HB2 0.10 -0.09 -0.20 -0.04 1.64 1.41 1spkA8 LEU 24 HB3 0.31 0.13 -0.04 -0.04 1.64 2.00 1spkA8 LEU 24 HG 0.10 -0.25 -0.82 -0.04 1.64 0.64 1spkA8 LEU 24 HD13 0.18 -0.02 -0.11 -0.04 0.93 0.94 1spkA8 LEU 24 HD23 0.31 0.04 0.09 -0.04 0.89 1.28 1spkA8 LEU 25 H 0.44 0.38 0.07 -0.55 8.37 8.71 1spkA8 LEU 25 HA 0.19 0.11 0.60 -0.75 4.35 4.50 1spkA8 LEU 25 HB2 0.35 -0.16 -0.14 -0.04 1.64 1.64 1spkA8 LEU 25 HB3 0.57 0.06 -0.16 -0.04 1.64 2.07 1spkA8 LEU 25 HG 0.43 0.07 -0.18 -0.04 1.64 1.92 1spkA8 LEU 25 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.79 1spkA8 LEU 25 HD23 0.15 0.01 -0.20 -0.04 0.89 0.81 1spkA8 SER 26 H 0.12 0.17 0.17 -0.55 8.46 8.37 1spkA8 SER 26 HA -0.18 0.22 0.99 -0.75 4.49 4.76 1spkA8 SER 26 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.93 1spkA8 SER 26 HB3 -0.02 0.11 0.14 -0.04 3.93 4.12 1spkA8 PHE 27 H -0.42 0.35 0.08 -0.55 8.34 7.79 1spkA8 PHE 27 HA 0.24 0.10 0.50 -0.75 4.62 4.72 1spkA8 PHE 27 HB2 0.02 -0.01 0.00 -0.04 3.15 3.12 1spkA8 PHE 27 HB3 0.20 0.05 -0.31 -0.04 3.06 2.95 1spkA8 PHE 27 HD2 0.05 -0.07 -0.67 -0.04 7.28 6.55 1spkA8 PHE 27 HE2 0.12 0.10 -0.14 -0.04 7.38 7.41 1spkA8 PHE 27 HZ 0.19 0.02 -0.11 -0.04 7.32 7.38 1spkA8 ALA 28 H 0.31 0.19 0.12 -0.55 8.40 8.47 1spkA8 ALA 28 HA 0.16 0.12 0.94 -0.75 4.34 4.81 1spkA8 ALA 28 HB3 0.09 0.03 0.00 -0.04 1.41 1.49 1spkA8 GLN 29 H 0.11 0.08 0.02 -0.55 8.47 8.14 1spkA8 GLN 29 HA 0.05 0.05 0.07 -0.75 4.36 3.78 1spkA8 GLN 29 HB2 0.07 -0.08 -0.23 -0.04 2.15 1.87 1spkA8 GLN 29 HB3 0.04 -0.03 -0.00 -0.04 2.02 1.98 1spkA8 GLN 29 HG2 -0.05 0.08 -0.33 -0.04 2.40 2.05 1spkA8 GLN 29 HG3 -0.09 -0.11 -0.63 -0.04 2.39 1.52 1spkA8 GLN 29 HE21 -0.10 -0.01 -0.01 -0.04 6.97 6.81 1spkA8 GLN 29 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.57 1spkA8 GLY 30 H -0.10 0.42 0.21 -0.55 8.43 8.41 1spkA8 GLY 30 HA2 -0.09 0.03 0.38 -0.51 4.01 3.83 1spkA8 GLY 30 HA3 -0.05 0.12 0.79 -0.51 4.01 4.36 1spkA8 ASP 31 H -0.06 0.51 -0.20 -0.55 8.40 8.10 1spkA8 ASP 31 HA -0.09 0.03 0.35 -0.75 4.63 4.17 1spkA8 ASP 31 HB2 -0.23 0.01 0.04 -0.04 2.71 2.49 1spkA8 ASP 31 HB3 -0.34 -0.03 -0.01 -0.04 2.70 2.28 1spkA8 VAL 32 H -0.17 0.12 0.25 -0.55 8.24 7.89 1spkA8 VAL 32 HA -0.25 0.34 1.14 -0.75 4.13 4.61 1spkA8 VAL 32 HB -0.11 -0.06 0.18 -0.04 2.12 2.08 1spkA8 VAL 32 HG13 -0.11 0.00 -0.05 -0.04 0.97 0.77 1spkA8 VAL 32 HG23 -0.11 0.03 -0.04 -0.04 0.95 0.79 1spkA8 LEU 33 H -0.29 0.50 0.28 -0.55 8.37 8.32 1spkA8 LEU 33 HA -0.22 0.28 1.06 -0.75 4.35 4.71 1spkA8 LEU 33 HB2 -0.43 -0.01 -0.20 -0.04 1.64 0.96 1spkA8 LEU 33 HB3 -0.27 -0.00 -0.28 -0.04 1.64 1.04 1spkA8 LEU 33 HG -0.62 -0.03 -0.44 -0.04 1.64 0.51 1spkA8 LEU 33 HD13 -1.10 0.00 -0.29 -0.04 0.93 -0.50 1spkA8 LEU 33 HD23 -0.65 -0.01 -0.30 -0.04 0.89 -0.11 1spkA8 THR 34 H -0.09 0.62 0.31 -0.55 8.28 8.56 1spkA8 THR 34 HA -0.05 0.23 0.94 -0.75 4.39 4.76 1spkA8 THR 34 HB -0.04 -0.10 0.17 -0.04 4.32 4.31 1spkA8 THR 34 HG23 -0.02 0.06 0.02 -0.04 1.22 1.24 1spkA8 LEU 35 H -0.00 0.77 0.21 -0.55 8.37 8.80 1spkA8 LEU 35 HA 0.06 0.15 0.66 -0.75 4.35 4.47 1spkA8 LEU 35 HB2 0.04 -0.00 -0.09 -0.04 1.64 1.54 1spkA8 LEU 35 HB3 0.06 0.04 -0.08 -0.04 1.64 1.62 1spkA8 LEU 35 HG 0.15 -0.04 -0.17 -0.04 1.64 1.54 1spkA8 LEU 35 HD13 0.03 -0.06 -0.39 -0.04 0.93 0.47 1spkA8 LEU 35 HD23 0.14 0.02 -0.07 -0.04 0.89 0.94 1spkA8 LEU 36 H 0.06 0.12 0.10 -0.55 8.37 8.11 1spkA8 LEU 36 HA 0.03 0.29 0.95 -0.75 4.35 4.87 1spkA8 LEU 36 HB2 0.17 -0.10 0.01 -0.04 1.64 1.69 1spkA8 LEU 36 HB3 0.08 0.01 -0.00 -0.04 1.64 1.68 1spkA8 LEU 36 HG -0.05 -0.03 -0.22 -0.04 1.64 1.30 1spkA8 LEU 36 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 1spkA8 LEU 36 HD23 -0.00 0.04 -0.16 -0.04 0.89 0.73 1spkA8 ILE 37 H 0.10 0.03 0.14 -0.55 8.25 7.97 1spkA8 ILE 37 HA 0.06 0.26 0.88 -0.75 4.18 4.62 1spkA8 ILE 37 HB 0.08 -0.07 0.06 -0.04 1.89 1.92 1spkA8 ILE 37 HG12 0.09 -0.06 0.07 -0.04 1.49 1.56 1spkA8 ILE 37 HG13 0.11 0.06 0.20 -0.04 1.21 1.55 1spkA8 ILE 37 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1spkA8 ILE 37 HD13 0.21 -0.06 -0.16 -0.04 0.88 0.83 1spkA8 PRO 38 HA 0.05 0.11 0.46 -0.51 4.44 4.54 1spkA8 PRO 38 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1spkA8 PRO 38 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 1spkA8 PRO 38 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 1spkA8 PRO 38 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1spkA8 PRO 38 HD2 0.05 0.02 0.22 -0.04 3.68 3.93 1spkA8 PRO 38 HD3 0.04 0.30 0.27 -0.04 3.65 4.22 1spkA8 GLU 39 H 0.07 -0.01 -0.28 -0.55 8.60 7.83 1spkA8 GLU 39 HA 0.06 0.20 0.74 -0.75 4.29 4.53 1spkA8 GLU 39 HB2 0.06 -0.03 0.04 -0.04 2.09 2.11 1spkA8 GLU 39 HB3 0.07 0.02 -0.07 -0.04 1.99 1.98 1spkA8 GLU 39 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 1spkA8 GLU 39 HG3 0.04 -0.03 0.12 -0.04 2.34 2.44 1spkA8 GLU 40 H 0.07 0.17 0.18 -0.55 8.60 8.47 1spkA8 GLU 40 HA 0.16 0.22 1.05 -0.75 4.29 4.96 1spkA8 GLU 40 HB2 0.11 0.17 -0.17 -0.04 2.09 2.16 1spkA8 GLU 40 HB3 0.09 0.08 -0.13 -0.04 1.99 1.98 1spkA8 GLU 40 HG2 0.06 -0.03 0.17 -0.04 2.34 2.50 1spkA8 GLU 40 HG3 0.07 -0.31 -0.02 -0.04 2.34 2.03 1spkA8 LYS 41 H 0.27 0.46 0.01 -0.55 8.42 8.60 1spkA8 LYS 41 HA -0.02 0.09 0.49 -0.75 4.32 4.12 1spkA8 LYS 41 HB2 0.06 -0.01 -0.05 -0.04 1.87 1.84 1spkA8 LYS 41 HB3 -0.24 -0.02 0.13 -0.04 1.79 1.62 1spkA8 LYS 41 HG2 -0.25 0.01 -0.04 -0.04 1.46 1.14 1spkA8 LYS 41 HG3 -1.25 0.00 -0.05 -0.04 1.46 0.12 1spkA8 LYS 41 HD2 -0.60 -0.01 -0.01 -0.04 1.69 1.03 1spkA8 LYS 41 HD3 -0.33 0.02 -0.05 -0.04 1.68 1.28 1spkA8 LYS 41 HE2 -0.41 0.01 -0.03 -0.04 2.99 2.52 1spkA8 LYS 41 HE3 -0.64 -0.00 -0.04 -0.04 2.99 2.27 1spkA8 ASP 42 H 0.05 0.63 0.04 -0.55 8.40 8.56 1spkA8 ASP 42 HA 0.05 0.04 0.33 -0.75 4.63 4.29 1spkA8 ASP 42 HB2 0.01 0.14 -0.15 -0.04 2.71 2.67 1spkA8 ASP 42 HB3 0.05 0.00 0.23 -0.04 2.70 2.94 1spkA8 GLY 43 H 0.09 0.12 -0.22 -0.55 8.43 7.87 1spkA8 GLY 43 HA2 0.04 0.02 0.31 -0.51 4.01 3.86 1spkA8 GLY 43 HA3 0.06 0.19 0.69 -0.51 4.01 4.44 1spkA8 TRP 44 H 0.41 0.49 -0.76 -0.55 7.97 7.57 1spkA8 TRP 44 HA 0.03 -0.07 0.64 -0.75 4.62 4.46 1spkA8 TRP 44 HB2 -0.04 0.13 0.03 -0.04 3.23 3.31 1spkA8 TRP 44 HB3 0.14 0.01 -0.05 -0.04 3.23 3.29 1spkA8 TRP 44 HD1 -0.05 0.22 0.01 -0.04 7.22 7.36 1spkA8 TRP 44 HE1 -0.06 0.01 -0.01 -0.04 10.20 10.10 1spkA8 TRP 44 HE3 0.20 -0.04 -0.52 -0.04 7.59 7.19 1spkA8 TRP 44 HZ2 -0.08 -0.00 -0.02 -0.04 7.44 7.30 1spkA8 TRP 44 HZ3 0.25 0.21 -0.08 -0.04 7.13 7.48 1spkA8 TRP 44 HH2 0.02 0.00 -0.02 -0.04 7.19 7.15 1spkA8 LEU 45 H -0.11 1.03 0.44 -0.55 8.37 9.18 1spkA8 LEU 45 HA 0.13 0.06 0.92 -0.75 4.35 4.71 1spkA8 LEU 45 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.52 1spkA8 LEU 45 HB3 -0.02 0.10 -0.07 -0.04 1.64 1.61 1spkA8 LEU 45 HG 0.09 -0.02 -0.27 -0.04 1.64 1.40 1spkA8 LEU 45 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.91 1spkA8 LEU 45 HD23 0.10 -0.06 -0.01 -0.04 0.89 0.88 1spkA8 TYR 46 H 0.00 0.21 0.22 -0.55 8.29 8.18 1spkA8 TYR 46 HA -0.68 0.30 1.00 -0.75 4.56 4.43 1spkA8 TYR 46 HB2 -1.04 -0.05 0.04 -0.04 3.06 1.97 1spkA8 TYR 46 HB3 -0.36 -0.12 0.09 -0.04 2.98 2.55 1spkA8 TYR 46 HD2 -1.57 -0.07 -0.08 -0.04 7.15 5.39 1spkA8 TYR 46 HE2 -0.58 -0.03 -0.18 -0.04 6.85 6.02 1spkA8 GLY 47 H -0.80 0.40 0.27 -0.55 8.43 7.75 1spkA8 GLY 47 HA2 -0.09 0.08 0.53 -0.51 4.01 4.01 1spkA8 GLY 47 HA3 0.07 0.01 0.11 -0.51 4.01 3.69 1spkA8 GLU 48 H -0.08 0.62 0.31 -0.55 8.60 8.91 1spkA8 GLU 48 HA -0.11 0.16 1.03 -0.75 4.29 4.61 1spkA8 GLU 48 HB2 -0.07 0.00 -0.09 -0.04 2.09 1.90 1spkA8 GLU 48 HB3 -0.04 -0.02 0.08 -0.04 1.99 1.96 1spkA8 GLU 48 HG2 0.00 0.15 -0.27 -0.04 2.34 2.19 1spkA8 GLU 48 HG3 -0.02 0.01 -0.27 -0.04 2.34 2.02 1spkA8 HIS 49 H 0.07 0.66 0.23 -0.55 8.41 8.83 1spkA8 HIS 49 HA -0.07 0.13 0.60 -0.75 4.63 4.54 1spkA8 HIS 49 HB2 0.03 0.10 0.13 -0.04 3.26 3.47 1spkA8 HIS 49 HB3 0.01 -0.24 0.20 -0.04 3.20 3.12 1spkA8 HIS 49 HD2 0.21 0.08 -0.13 -0.04 6.97 7.08 1spkA8 HIS 49 HE1 0.02 0.07 -0.05 -0.04 7.75 7.75 1spkA8 ASP 50 H -0.03 0.30 0.22 -0.55 8.40 8.35 1spkA8 ASP 50 HA 0.05 0.19 0.70 -0.75 4.63 4.82 1spkA8 ASP 50 HB2 -0.06 0.29 0.27 -0.04 2.71 3.16 1spkA8 ASP 50 HB3 0.01 -0.07 0.32 -0.04 2.70 2.92 1spkA8 THR 51 H 0.17 0.01 -0.67 -0.55 8.28 7.23 1spkA8 THR 51 HA 0.02 0.18 0.56 -0.75 4.39 4.40 1spkA8 THR 51 HB -0.40 -0.14 0.02 -0.04 4.32 3.76 1spkA8 THR 51 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.09 1spkA8 THR 52 H -0.40 0.11 0.12 -0.55 8.28 7.56 1spkA8 THR 52 HA -0.08 0.17 0.52 -0.75 4.39 4.24 1spkA8 THR 52 HB -0.07 0.06 0.13 -0.04 4.32 4.40 1spkA8 THR 52 HG23 -0.23 0.03 0.08 -0.04 1.22 1.06 1spkA8 LYS 53 H 0.01 -0.06 -0.22 -0.55 8.42 7.60 1spkA8 LYS 53 HA 0.02 0.14 0.31 -0.75 4.32 4.03 1spkA8 LYS 53 HB2 -0.00 0.20 0.27 -0.04 1.87 2.30 1spkA8 LYS 53 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 1spkA8 LYS 53 HG2 -0.01 0.11 -0.79 -0.04 1.46 0.73 1spkA8 LYS 53 HG3 -0.00 -0.02 -0.12 -0.04 1.46 1.27 1spkA8 LYS 53 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1spkA8 LYS 53 HD3 0.01 -0.00 -0.17 -0.04 1.68 1.48 1spkA8 LYS 53 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1spkA8 LYS 53 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1spkA8 ALA 54 H 0.00 -0.13 -0.49 -0.55 8.40 7.23 1spkA8 ALA 54 HA 0.01 0.23 0.80 -0.75 4.34 4.62 1spkA8 ALA 54 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 1spkA8 ARG 55 H -0.01 0.23 0.22 -0.55 8.46 8.34 1spkA8 ARG 55 HA -0.13 0.10 1.20 -0.75 4.34 4.76 1spkA8 ARG 55 HB2 -0.15 -0.06 0.13 -0.04 1.90 1.77 1spkA8 ARG 55 HB3 -0.87 0.15 0.15 -0.04 1.80 1.19 1spkA8 ARG 55 HG2 -0.22 0.03 -0.37 -0.04 1.67 1.08 1spkA8 ARG 55 HG3 -0.09 -0.12 -0.34 -0.04 1.67 1.08 1spkA8 ARG 55 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 1spkA8 ARG 55 HD3 -0.03 0.00 -0.09 -0.04 3.22 3.07 1spkA8 GLY 56 H -0.15 0.20 0.15 -0.55 8.43 8.08 1spkA8 GLY 56 HA2 0.08 0.23 0.73 -0.51 4.01 4.54 1spkA8 GLY 56 HA3 0.16 -0.02 0.12 -0.51 4.01 3.75 1spkA8 TRP 57 H 0.44 0.15 -0.07 -0.55 7.97 7.93 1spkA8 TRP 57 HA 0.23 0.24 0.96 -0.75 4.62 5.30 1spkA8 TRP 57 HB2 0.07 0.26 0.08 -0.04 3.23 3.59 1spkA8 TRP 57 HB3 0.11 -0.01 -0.02 -0.04 3.23 3.27 1spkA8 TRP 57 HD1 0.10 -0.03 -0.08 -0.04 7.22 7.17 1spkA8 TRP 57 HE1 -0.09 0.01 -0.07 -0.04 10.20 10.00 1spkA8 TRP 57 HE3 0.11 0.03 -0.24 -0.04 7.59 7.44 1spkA8 TRP 57 HZ2 -0.44 0.01 -0.07 -0.04 7.44 6.91 1spkA8 TRP 57 HZ3 0.01 -0.09 -0.19 -0.04 7.13 6.83 1spkA8 TRP 57 HH2 -0.18 -0.01 -0.09 -0.04 7.19 6.87 1spkA8 PHE 58 H 0.08 0.59 0.29 -0.55 8.34 8.75 1spkA8 PHE 58 HA 0.61 0.20 0.80 -0.75 4.62 5.48 1spkA8 PHE 58 HB2 0.32 0.09 -0.11 -0.04 3.15 3.41 1spkA8 PHE 58 HB3 0.52 -0.02 -0.25 -0.04 3.06 3.26 1spkA8 PHE 58 HD2 0.11 -0.03 -0.54 -0.04 7.28 6.77 1spkA8 PHE 58 HE2 -0.05 -0.05 -0.41 -0.04 7.38 6.84 1spkA8 PHE 58 HZ -0.02 0.08 -0.50 -0.04 7.32 6.83 1spkA8 PRO 59 HA -0.97 0.06 0.56 -0.51 4.44 3.58 1spkA8 PRO 59 HB2 -0.74 -0.09 0.04 -0.04 2.28 1.46 1spkA8 PRO 59 HB3 -1.76 0.10 0.06 -0.04 2.02 0.38 1spkA8 PRO 59 HG2 -1.34 0.03 0.10 -0.04 2.03 0.79 1spkA8 PRO 59 HG3 -1.57 0.10 0.07 -0.04 2.03 0.58 1spkA8 PRO 59 HD2 -0.10 0.16 0.16 -0.04 3.68 3.85 1spkA8 PRO 59 HD3 -0.77 0.19 0.19 -0.04 3.65 3.23 1spkA8 SER 60 H -0.13 0.53 0.31 -0.55 8.46 8.63 1spkA8 SER 60 HA 0.20 0.03 0.23 -0.75 4.49 4.20 1spkA8 SER 60 HB2 0.07 -0.03 0.05 -0.04 3.95 4.00 1spkA8 SER 60 HB3 0.06 0.09 0.09 -0.04 3.93 4.12 1spkA8 SER 61 H -0.12 -0.06 -0.64 -0.55 8.46 7.10 1spkA8 SER 61 HA 0.05 0.15 0.46 -0.75 4.49 4.40 1spkA8 SER 61 HB2 -0.10 -0.08 0.02 -0.04 3.95 3.76 1spkA8 SER 61 HB3 0.11 0.03 -0.10 -0.04 3.93 3.93 1spkA8 TYR 62 H 0.12 0.53 -0.14 -0.55 8.29 8.25 1spkA8 TYR 62 HA 0.16 0.07 0.55 -0.75 4.56 4.58 1spkA8 TYR 62 HB2 -0.04 0.13 0.13 -0.04 3.06 3.24 1spkA8 TYR 62 HB3 0.15 -0.02 0.08 -0.04 2.98 3.15 1spkA8 TYR 62 HD2 0.02 -0.02 -0.20 -0.04 7.15 6.91 1spkA8 TYR 62 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.76 1spkA8 THR 63 H 0.08 0.42 -0.81 -0.55 8.28 7.42 1spkA8 THR 63 HA -0.14 0.11 0.66 -0.75 4.39 4.27 1spkA8 THR 63 HB -0.17 -0.04 -0.22 -0.04 4.32 3.85 1spkA8 THR 63 HG23 -0.43 -0.02 -0.48 -0.04 1.22 0.25 1spkA8 LYS 64 H -0.13 0.49 0.26 -0.55 8.42 8.48 1spkA8 LYS 64 HA -0.04 0.20 0.92 -0.75 4.32 4.65 1spkA8 LYS 64 HB2 -0.10 0.01 0.00 -0.04 1.87 1.74 1spkA8 LYS 64 HB3 -0.06 0.01 0.10 -0.04 1.79 1.80 1spkA8 LYS 64 HG2 -0.06 0.24 -0.27 -0.04 1.46 1.33 1spkA8 LYS 64 HG3 -0.15 -0.06 -0.30 -0.04 1.46 0.91 1spkA8 LYS 64 HD2 -0.14 -0.03 -0.06 -0.04 1.69 1.43 1spkA8 LYS 64 HD3 -0.08 -0.00 -0.03 -0.04 1.68 1.53 1spkA8 LYS 64 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 1spkA8 LYS 64 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1spkA8 LEU 65 H -0.03 0.13 0.18 -0.55 8.37 8.11 1spkA8 LEU 65 HA -0.03 0.12 0.73 -0.75 4.35 4.41 1spkA8 LEU 65 HB2 -0.01 -0.04 0.21 -0.04 1.64 1.75 1spkA8 LEU 65 HB3 -0.02 0.12 0.11 -0.04 1.64 1.80 1spkA8 LEU 65 HG 0.01 -0.03 -0.02 -0.04 1.64 1.55 1spkA8 LEU 65 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1spkA8 LEU 65 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1spkA8 LEU 66 H -0.05 0.48 0.33 -0.55 8.37 8.59 1spkA8 LEU 66 HA -0.06 0.06 0.31 -0.75 4.35 3.90 1spkA8 LEU 66 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.61 1spkA8 LEU 66 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.52 1spkA8 LEU 66 HG -0.07 -0.07 -0.53 -0.04 1.64 0.93 1spkA8 LEU 66 HD13 -0.07 0.00 -0.08 -0.04 0.93 0.75 1spkA8 LEU 66 HD23 -0.10 0.02 -0.38 -0.04 0.89 0.40 1spkA8 SER 67 H -0.04 0.14 0.00 -0.55 8.46 8.02 1spkA8 SER 67 HA -0.02 0.09 0.64 -0.75 4.49 4.45 1spkA8 SER 67 HB2 -0.03 -0.05 0.03 -0.04 3.95 3.86 1spkA8 SER 67 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 1spkA8 GLY 68 H -0.02 0.11 0.04 -0.55 8.43 8.01 1spkA8 GLY 68 HA2 -0.02 0.17 0.82 -0.51 4.01 4.47 1spkA8 GLY 68 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 1spkA8 PRO 69 HA -0.01 0.11 0.55 -0.51 4.44 4.58 1spkA8 PRO 69 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.23 1spkA8 PRO 69 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1spkA8 PRO 69 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1spkA8 PRO 69 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 1spkA8 PRO 69 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 1spkA8 PRO 69 HD3 -0.02 0.13 0.22 -0.04 3.65 3.93 1spkA8 SER 70 H -0.01 0.25 0.16 -0.55 8.46 8.32 1spkA8 SER 70 HA -0.01 0.11 0.89 -0.75 4.49 4.73 1spkA8 SER 70 HB2 -0.01 0.06 -0.07 -0.04 3.95 3.89 1spkA8 SER 70 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 1spkA8 SER 71 H -0.01 0.10 0.06 -0.55 8.46 8.06 1spkA8 SER 71 HA -0.00 -0.00 0.35 -0.75 4.49 4.08 1spkA8 SER 71 HB2 -0.00 0.20 -0.26 -0.04 3.95 3.85 1spkA8 SER 71 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 1spkA8 GLY 72 H -0.00 0.06 0.05 -0.55 8.43 7.98 1spkA8 GLY 72 HA2 -0.00 0.12 0.19 -0.51 4.01 3.81 1spkA8 GLY 72 HA3 -0.00 0.13 0.24 -0.51 4.01 3.86