============================================================================= 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 7.291 8.158 -5.691 -99.200 -91.000 HIS 16 0.900 -3.095 9.022 -2.944 -99.200 -91.000 PHE 27 1.000 -0.287 6.145 1.655 -99.200 -91.000 TRP 44 1.040 -5.775 3.240 -7.659 -99.200 -91.000 TRP6 44 1.020 -5.654 4.854 -5.958 -99.200 -91.000 TYR 46 0.840 -9.060 -2.148 1.549 -99.200 -91.000 HIS 49 0.900 -1.312 4.200 8.019 -99.200 -91.000 TRP 57 1.040 -10.557 0.799 -1.844 -99.200 -91.000 TRP6 57 1.020 -10.028 -1.290 -2.777 -99.200 -91.000 PHE 58 1.000 -2.419 0.011 -0.980 -99.200 -91.000 TYR 62 0.840 1.221 7.732 -5.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spkA9 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 1spkA9 GLY 1 HA3 0.00 -0.09 0.21 -0.51 4.01 3.63 1spkA9 SER 2 H 0.00 0.11 0.09 -0.55 8.46 8.12 1spkA9 SER 2 HA 0.00 0.18 0.93 -0.75 4.49 4.85 1spkA9 SER 2 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 1spkA9 SER 2 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 1spkA9 SER 3 H 0.00 0.19 0.17 -0.55 8.46 8.28 1spkA9 SER 3 HA 0.00 0.22 0.95 -0.75 4.49 4.91 1spkA9 SER 3 HB2 0.00 0.10 -0.05 -0.04 3.95 3.95 1spkA9 SER 3 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 1spkA9 GLY 4 H 0.00 0.17 -0.06 -0.55 8.43 8.00 1spkA9 GLY 4 HA2 0.00 0.13 0.58 -0.51 4.01 4.20 1spkA9 GLY 4 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 1spkA9 SER 5 H 0.00 0.11 -0.01 -0.55 8.46 8.01 1spkA9 SER 5 HA -0.00 0.00 0.31 -0.75 4.49 4.05 1spkA9 SER 5 HB2 0.00 0.04 -0.39 -0.04 3.95 3.56 1spkA9 SER 5 HB3 0.00 0.02 0.27 -0.04 3.93 4.18 1spkA9 SER 6 H 0.00 0.17 -0.07 -0.55 8.46 8.01 1spkA9 SER 6 HA 0.01 0.07 0.60 -0.75 4.49 4.41 1spkA9 SER 6 HB2 0.01 0.11 -0.36 -0.04 3.95 3.67 1spkA9 SER 6 HB3 0.01 -0.02 0.03 -0.04 3.93 3.90 1spkA9 GLY 7 H 0.01 0.01 0.06 -0.55 8.43 7.97 1spkA9 GLY 7 HA2 0.02 0.17 0.27 -0.51 4.01 3.96 1spkA9 GLY 7 HA3 0.01 0.21 0.95 -0.51 4.01 4.66 1spkA9 GLN 8 H 0.01 -0.03 0.09 -0.55 8.47 8.00 1spkA9 GLN 8 HA -0.01 0.04 0.30 -0.75 4.36 3.94 1spkA9 GLN 8 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 1spkA9 GLN 8 HB3 -0.00 0.09 0.00 -0.04 2.02 2.07 1spkA9 GLN 8 HG2 0.00 0.04 0.05 -0.04 2.40 2.45 1spkA9 GLN 8 HG3 -0.01 0.01 0.11 -0.04 2.39 2.46 1spkA9 GLN 8 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.95 1spkA9 GLN 8 HE22 -0.00 -0.02 -0.09 -0.04 7.69 7.54 1spkA9 LYS 9 H -0.03 0.13 0.24 -0.55 8.42 8.21 1spkA9 LYS 9 HA -0.06 0.31 1.13 -0.75 4.32 4.94 1spkA9 LYS 9 HB2 -0.05 -0.08 0.11 -0.04 1.87 1.81 1spkA9 LYS 9 HB3 -0.07 0.04 0.05 -0.04 1.79 1.77 1spkA9 LYS 9 HG2 -0.04 0.22 -0.21 -0.04 1.46 1.39 1spkA9 LYS 9 HG3 -0.03 -0.05 -0.07 -0.04 1.46 1.27 1spkA9 LYS 9 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 1spkA9 LYS 9 HD3 -0.05 0.01 -0.09 -0.04 1.68 1.51 1spkA9 LYS 9 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1spkA9 LYS 9 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1spkA9 VAL 10 H -0.13 0.49 0.34 -0.55 8.24 8.39 1spkA9 VAL 10 HA -0.10 0.19 1.12 -0.75 4.13 4.59 1spkA9 VAL 10 HB -0.15 0.01 -0.08 -0.04 2.12 1.86 1spkA9 VAL 10 HG13 -0.01 -0.04 -0.43 -0.04 0.97 0.45 1spkA9 VAL 10 HG23 -0.26 -0.03 -0.12 -0.04 0.95 0.50 1spkA9 LYS 11 H -0.14 0.74 0.31 -0.55 8.42 8.77 1spkA9 LYS 11 HA -0.21 0.29 1.05 -0.75 4.32 4.70 1spkA9 LYS 11 HB2 -0.12 -0.00 -0.07 -0.04 1.87 1.64 1spkA9 LYS 11 HB3 -0.12 -0.03 -0.02 -0.04 1.79 1.58 1spkA9 LYS 11 HG2 -0.14 0.01 -0.35 -0.04 1.46 0.93 1spkA9 LYS 11 HG3 -0.14 0.08 0.01 -0.04 1.46 1.37 1spkA9 LYS 11 HD2 -0.09 -0.07 -0.05 -0.04 1.69 1.44 1spkA9 LYS 11 HD3 -0.10 -0.02 -0.05 -0.04 1.68 1.47 1spkA9 LYS 11 HE2 -0.08 -0.06 0.05 -0.04 2.99 2.87 1spkA9 LYS 11 HE3 -0.09 0.27 0.07 -0.04 2.99 3.20 1spkA9 THR 12 H -0.26 0.45 0.11 -0.55 8.28 8.04 1spkA9 THR 12 HA -0.21 0.26 0.75 -0.75 4.39 4.44 1spkA9 THR 12 HB -0.06 0.15 0.01 -0.04 4.32 4.38 1spkA9 THR 12 HG23 -0.78 -0.01 -0.15 -0.04 1.22 0.23 1spkA9 ILE 13 H -0.24 0.61 0.33 -0.55 8.25 8.40 1spkA9 ILE 13 HA -0.33 0.16 0.87 -0.75 4.18 4.12 1spkA9 ILE 13 HB -0.90 -0.04 0.08 -0.04 1.89 0.98 1spkA9 ILE 13 HG12 -0.30 0.11 -0.15 -0.04 1.49 1.11 1spkA9 ILE 13 HG13 -0.96 -0.03 -0.07 -0.04 1.21 0.11 1spkA9 ILE 13 HG23 -0.26 0.02 -0.15 -0.04 0.93 0.50 1spkA9 ILE 13 HD13 -0.24 0.02 -0.06 -0.04 0.88 0.56 1spkA9 PHE 14 H -0.10 0.23 0.18 -0.55 8.34 8.10 1spkA9 PHE 14 HA -0.06 0.18 0.77 -0.75 4.62 4.75 1spkA9 PHE 14 HB2 -0.70 -0.04 0.03 -0.04 3.15 2.40 1spkA9 PHE 14 HB3 -0.32 0.08 0.06 -0.04 3.06 2.84 1spkA9 PHE 14 HD2 -0.32 -0.00 0.05 -0.04 7.28 6.97 1spkA9 PHE 14 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.21 1spkA9 PHE 14 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 1spkA9 PRO 15 HA 0.25 0.03 0.52 -0.51 4.44 4.74 1spkA9 PRO 15 HB2 0.08 0.04 0.04 -0.04 2.28 2.40 1spkA9 PRO 15 HB3 0.11 -0.09 0.18 -0.04 2.02 2.18 1spkA9 PRO 15 HG2 0.09 0.06 0.11 -0.04 2.03 2.25 1spkA9 PRO 15 HG3 0.09 0.05 0.11 -0.04 2.03 2.25 1spkA9 PRO 15 HD2 0.16 0.14 0.24 -0.04 3.68 4.18 1spkA9 PRO 15 HD3 0.18 0.18 0.22 -0.04 3.65 4.18 1spkA9 HIS 16 H -0.14 0.23 0.02 -0.55 8.41 7.97 1spkA9 HIS 16 HA 0.05 0.12 0.59 -0.75 4.63 4.64 1spkA9 HIS 16 HB2 0.43 0.12 -0.22 -0.04 3.26 3.54 1spkA9 HIS 16 HB3 -0.14 -0.00 0.06 -0.04 3.20 3.07 1spkA9 HIS 16 HD2 -0.04 0.03 0.01 -0.04 6.97 6.92 1spkA9 HIS 16 HE1 0.36 -0.05 -0.07 -0.04 7.75 7.94 1spkA9 THR 17 H -0.15 0.15 0.05 -0.55 8.28 7.79 1spkA9 THR 17 HA -0.20 0.01 0.74 -0.75 4.39 4.18 1spkA9 THR 17 HB -0.08 0.04 0.05 -0.04 4.32 4.29 1spkA9 THR 17 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 1spkA9 ALA 18 H -0.07 0.08 0.08 -0.55 8.40 7.94 1spkA9 ALA 18 HA -0.09 0.09 0.39 -0.75 4.34 3.99 1spkA9 ALA 18 HB3 0.02 0.06 -0.02 -0.04 1.41 1.42 1spkA9 GLY 19 H -0.03 0.10 -0.05 -0.55 8.43 7.91 1spkA9 GLY 19 HA2 -0.02 0.01 0.32 -0.51 4.01 3.82 1spkA9 GLY 19 HA3 -0.03 0.18 0.59 -0.51 4.01 4.24 1spkA9 ASN 20 H -0.01 0.19 -0.43 -0.55 8.53 7.73 1spkA9 ASN 20 HA 0.00 0.24 0.94 -0.75 4.76 5.19 1spkA9 ASN 20 HB2 -0.00 -0.06 0.05 -0.04 2.88 2.82 1spkA9 ASN 20 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1spkA9 ASN 20 HD21 -0.00 0.05 -0.09 -0.04 7.03 6.95 1spkA9 ASN 20 HD22 -0.00 -0.00 -0.12 -0.04 7.74 7.57 1spkA9 ASN 21 H 0.00 0.09 0.08 -0.55 8.53 8.15 1spkA9 ASN 21 HA 0.01 0.07 0.35 -0.75 4.76 4.44 1spkA9 ASN 21 HB2 0.03 0.01 0.01 -0.04 2.88 2.90 1spkA9 ASN 21 HB3 0.02 -0.12 0.14 -0.04 2.79 2.80 1spkA9 ASN 21 HD21 0.02 -0.01 0.02 -0.04 7.03 7.01 1spkA9 ASN 21 HD22 0.00 0.05 0.04 -0.04 7.74 7.80 1spkA9 LYS 22 H 0.04 0.06 0.23 -0.55 8.42 8.20 1spkA9 LYS 22 HA 0.06 0.28 0.92 -0.75 4.32 4.83 1spkA9 LYS 22 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 1spkA9 LYS 22 HB3 0.06 0.02 0.15 -0.04 1.79 1.98 1spkA9 LYS 22 HG2 0.03 0.12 -0.07 -0.04 1.46 1.50 1spkA9 LYS 22 HG3 0.03 0.05 -0.15 -0.04 1.46 1.35 1spkA9 LYS 22 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 1spkA9 LYS 22 HD3 0.03 -0.03 0.02 -0.04 1.68 1.67 1spkA9 LYS 22 HE2 0.02 0.05 -0.00 -0.04 2.99 3.02 1spkA9 LYS 22 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1spkA9 THR 23 H 0.07 -0.03 0.11 -0.55 8.28 7.88 1spkA9 THR 23 HA 0.22 0.23 0.73 -0.75 4.39 4.81 1spkA9 THR 23 HB 0.07 0.04 0.14 -0.04 4.32 4.53 1spkA9 THR 23 HG23 0.04 0.01 -0.01 -0.04 1.22 1.21 1spkA9 LEU 24 H 0.14 0.07 -0.38 -0.55 8.37 7.66 1spkA9 LEU 24 HA 0.38 0.34 1.03 -0.75 4.35 5.34 1spkA9 LEU 24 HB2 0.15 -0.08 -0.09 -0.04 1.64 1.58 1spkA9 LEU 24 HB3 0.45 0.16 -0.04 -0.04 1.64 2.16 1spkA9 LEU 24 HG 0.11 -0.25 -0.27 -0.04 1.64 1.19 1spkA9 LEU 24 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 1spkA9 LEU 24 HD23 0.16 0.05 -0.13 -0.04 0.89 0.94 1spkA9 LEU 25 H 0.43 0.44 0.07 -0.55 8.37 8.76 1spkA9 LEU 25 HA 0.22 0.08 0.48 -0.75 4.35 4.37 1spkA9 LEU 25 HB2 0.29 -0.16 -0.13 -0.04 1.64 1.60 1spkA9 LEU 25 HB3 0.55 0.05 -0.11 -0.04 1.64 2.08 1spkA9 LEU 25 HG 0.42 0.07 -0.25 -0.04 1.64 1.84 1spkA9 LEU 25 HD13 0.11 -0.01 -0.23 -0.04 0.93 0.76 1spkA9 LEU 25 HD23 0.11 -0.01 -0.22 -0.04 0.89 0.73 1spkA9 SER 26 H 0.13 0.17 0.18 -0.55 8.46 8.39 1spkA9 SER 26 HA -0.14 0.20 0.71 -0.75 4.49 4.50 1spkA9 SER 26 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.97 1spkA9 SER 26 HB3 0.01 -0.01 0.17 -0.04 3.93 4.07 1spkA9 PHE 27 H -0.45 0.32 0.13 -0.55 8.34 7.79 1spkA9 PHE 27 HA 0.24 0.12 0.53 -0.75 4.62 4.75 1spkA9 PHE 27 HB2 0.04 -0.03 -0.01 -0.04 3.15 3.11 1spkA9 PHE 27 HB3 0.20 0.05 -0.32 -0.04 3.06 2.95 1spkA9 PHE 27 HD2 0.09 -0.09 -0.60 -0.04 7.28 6.64 1spkA9 PHE 27 HE2 0.17 0.07 -0.09 -0.04 7.38 7.49 1spkA9 PHE 27 HZ 0.13 -0.02 -0.09 -0.04 7.32 7.30 1spkA9 ALA 28 H 0.33 0.22 0.11 -0.55 8.40 8.51 1spkA9 ALA 28 HA 0.18 0.11 0.95 -0.75 4.34 4.83 1spkA9 ALA 28 HB3 0.10 0.03 -0.01 -0.04 1.41 1.49 1spkA9 GLN 29 H 0.15 0.08 0.01 -0.55 8.47 8.16 1spkA9 GLN 29 HA 0.08 0.03 0.05 -0.75 4.36 3.76 1spkA9 GLN 29 HB2 0.09 -0.08 -0.25 -0.04 2.15 1.87 1spkA9 GLN 29 HB3 0.05 -0.02 -0.03 -0.04 2.02 1.98 1spkA9 GLN 29 HG2 -0.05 0.10 -0.36 -0.04 2.40 2.05 1spkA9 GLN 29 HG3 -0.10 -0.13 -0.71 -0.04 2.39 1.41 1spkA9 GLN 29 HE21 -0.10 0.02 -0.05 -0.04 6.97 6.80 1spkA9 GLN 29 HE22 -0.06 -0.05 -0.01 -0.04 7.69 7.53 1spkA9 GLY 30 H -0.08 0.30 0.12 -0.55 8.43 8.22 1spkA9 GLY 30 HA2 -0.08 0.05 0.40 -0.51 4.01 3.87 1spkA9 GLY 30 HA3 -0.04 0.12 0.75 -0.51 4.01 4.33 1spkA9 ASP 31 H -0.04 0.55 -0.27 -0.55 8.40 8.09 1spkA9 ASP 31 HA -0.07 0.02 0.35 -0.75 4.63 4.18 1spkA9 ASP 31 HB2 -0.22 -0.05 -0.01 -0.04 2.71 2.39 1spkA9 ASP 31 HB3 -0.29 -0.03 -0.01 -0.04 2.70 2.33 1spkA9 VAL 32 H -0.16 0.11 0.25 -0.55 8.24 7.89 1spkA9 VAL 32 HA -0.24 0.35 1.14 -0.75 4.13 4.62 1spkA9 VAL 32 HB -0.10 -0.07 0.17 -0.04 2.12 2.08 1spkA9 VAL 32 HG13 -0.11 0.00 -0.05 -0.04 0.97 0.77 1spkA9 VAL 32 HG23 -0.10 0.04 -0.08 -0.04 0.95 0.77 1spkA9 LEU 33 H -0.29 0.46 0.28 -0.55 8.37 8.27 1spkA9 LEU 33 HA -0.23 0.28 1.09 -0.75 4.35 4.74 1spkA9 LEU 33 HB2 -0.47 -0.03 -0.19 -0.04 1.64 0.91 1spkA9 LEU 33 HB3 -0.30 0.05 -0.23 -0.04 1.64 1.12 1spkA9 LEU 33 HG -0.58 -0.12 -0.66 -0.04 1.64 0.24 1spkA9 LEU 33 HD13 -0.99 0.01 -0.27 -0.04 0.93 -0.36 1spkA9 LEU 33 HD23 -0.61 -0.03 -0.30 -0.04 0.89 -0.09 1spkA9 THR 34 H -0.09 0.52 0.29 -0.55 8.28 8.44 1spkA9 THR 34 HA -0.05 0.25 0.94 -0.75 4.39 4.77 1spkA9 THR 34 HB -0.04 -0.12 0.16 -0.04 4.32 4.28 1spkA9 THR 34 HG23 -0.01 0.06 0.01 -0.04 1.22 1.24 1spkA9 LEU 35 H -0.00 0.68 0.19 -0.55 8.37 8.69 1spkA9 LEU 35 HA 0.08 0.18 0.67 -0.75 4.35 4.53 1spkA9 LEU 35 HB2 0.04 -0.05 -0.05 -0.04 1.64 1.54 1spkA9 LEU 35 HB3 0.07 0.04 -0.05 -0.04 1.64 1.66 1spkA9 LEU 35 HG 0.14 -0.01 -0.15 -0.04 1.64 1.58 1spkA9 LEU 35 HD13 0.02 -0.04 -0.34 -0.04 0.93 0.53 1spkA9 LEU 35 HD23 0.16 0.02 -0.06 -0.04 0.89 0.97 1spkA9 LEU 36 H 0.08 0.11 0.09 -0.55 8.37 8.10 1spkA9 LEU 36 HA 0.04 0.24 0.90 -0.75 4.35 4.78 1spkA9 LEU 36 HB2 0.17 -0.08 0.02 -0.04 1.64 1.71 1spkA9 LEU 36 HB3 0.07 0.02 -0.02 -0.04 1.64 1.67 1spkA9 LEU 36 HG 0.02 -0.01 -0.20 -0.04 1.64 1.40 1spkA9 LEU 36 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.85 1spkA9 LEU 36 HD23 0.02 0.03 -0.16 -0.04 0.89 0.74 1spkA9 ILE 37 H 0.09 0.03 0.14 -0.55 8.25 7.96 1spkA9 ILE 37 HA 0.04 0.25 0.86 -0.75 4.18 4.58 1spkA9 ILE 37 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 1spkA9 ILE 37 HG12 0.07 -0.12 0.16 -0.04 1.49 1.56 1spkA9 ILE 37 HG13 0.10 0.29 0.10 -0.04 1.21 1.66 1spkA9 ILE 37 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1spkA9 ILE 37 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.92 1spkA9 PRO 38 HA 0.05 0.10 0.47 -0.51 4.44 4.55 1spkA9 PRO 38 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 1spkA9 PRO 38 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1spkA9 PRO 38 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 1spkA9 PRO 38 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1spkA9 PRO 38 HD2 0.04 0.03 0.22 -0.04 3.68 3.93 1spkA9 PRO 38 HD3 0.03 0.29 0.29 -0.04 3.65 4.22 1spkA9 GLU 39 H 0.06 -0.03 -0.36 -0.55 8.60 7.73 1spkA9 GLU 39 HA 0.06 0.22 0.83 -0.75 4.29 4.64 1spkA9 GLU 39 HB2 0.05 -0.03 0.03 -0.04 2.09 2.10 1spkA9 GLU 39 HB3 0.07 0.04 -0.06 -0.04 1.99 2.00 1spkA9 GLU 39 HG2 0.04 0.01 0.04 -0.04 2.34 2.38 1spkA9 GLU 39 HG3 0.04 -0.04 0.14 -0.04 2.34 2.44 1spkA9 GLU 40 H 0.07 0.16 0.19 -0.55 8.60 8.48 1spkA9 GLU 40 HA 0.16 0.25 1.06 -0.75 4.29 5.00 1spkA9 GLU 40 HB2 0.12 0.21 -0.26 -0.04 2.09 2.12 1spkA9 GLU 40 HB3 0.09 0.07 -0.15 -0.04 1.99 1.96 1spkA9 GLU 40 HG2 0.07 -0.13 -0.00 -0.04 2.34 2.23 1spkA9 GLU 40 HG3 0.07 -0.04 -0.06 -0.04 2.34 2.27 1spkA9 LYS 41 H 0.24 0.79 0.12 -0.55 8.42 9.02 1spkA9 LYS 41 HA -0.03 0.13 0.62 -0.75 4.32 4.29 1spkA9 LYS 41 HB2 -0.31 0.01 0.00 -0.04 1.87 1.54 1spkA9 LYS 41 HB3 -0.11 -0.05 0.10 -0.04 1.79 1.69 1spkA9 LYS 41 HG2 -0.83 -0.00 0.00 -0.04 1.46 0.59 1spkA9 LYS 41 HG3 -0.31 0.02 -0.04 -0.04 1.46 1.08 1spkA9 LYS 41 HD2 -0.38 -0.00 -0.04 -0.04 1.69 1.23 1spkA9 LYS 41 HD3 -0.52 0.01 -0.03 -0.04 1.68 1.09 1spkA9 LYS 41 HE2 -0.15 0.02 -0.10 -0.04 2.99 2.71 1spkA9 LYS 41 HE3 -0.12 0.01 -0.02 -0.04 2.99 2.82 1spkA9 ASP 42 H 0.03 0.48 -0.03 -0.55 8.40 8.33 1spkA9 ASP 42 HA 0.03 0.05 0.30 -0.75 4.63 4.26 1spkA9 ASP 42 HB2 -0.03 0.19 -0.20 -0.04 2.71 2.63 1spkA9 ASP 42 HB3 0.03 -0.00 0.29 -0.04 2.70 2.97 1spkA9 GLY 43 H 0.10 0.07 -0.46 -0.55 8.43 7.60 1spkA9 GLY 43 HA2 0.08 0.03 0.27 -0.51 4.01 3.87 1spkA9 GLY 43 HA3 0.13 0.22 0.79 -0.51 4.01 4.64 1spkA9 TRP 44 H 0.44 0.42 -0.41 -0.55 7.97 7.87 1spkA9 TRP 44 HA 0.03 -0.18 0.60 -0.75 4.62 4.31 1spkA9 TRP 44 HB2 -0.05 0.12 0.07 -0.04 3.23 3.33 1spkA9 TRP 44 HB3 0.10 0.06 -0.05 -0.04 3.23 3.30 1spkA9 TRP 44 HD1 -0.03 0.08 -0.05 -0.04 7.22 7.18 1spkA9 TRP 44 HE1 -0.04 0.03 -0.03 -0.04 10.20 10.12 1spkA9 TRP 44 HE3 0.15 0.00 -0.49 -0.04 7.59 7.21 1spkA9 TRP 44 HZ2 -0.09 0.02 -0.03 -0.04 7.44 7.29 1spkA9 TRP 44 HZ3 0.12 0.24 -0.16 -0.04 7.13 7.29 1spkA9 TRP 44 HH2 -0.08 0.03 -0.04 -0.04 7.19 7.05 1spkA9 LEU 45 H -0.17 0.85 0.49 -0.55 8.37 8.99 1spkA9 LEU 45 HA 0.08 0.12 1.04 -0.75 4.35 4.84 1spkA9 LEU 45 HB2 0.11 -0.08 0.05 -0.04 1.64 1.68 1spkA9 LEU 45 HB3 0.04 0.11 -0.03 -0.04 1.64 1.72 1spkA9 LEU 45 HG 0.09 -0.01 -0.21 -0.04 1.64 1.48 1spkA9 LEU 45 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.94 1spkA9 LEU 45 HD23 0.09 -0.06 -0.02 -0.04 0.89 0.86 1spkA9 TYR 46 H -0.02 0.21 0.24 -0.55 8.29 8.17 1spkA9 TYR 46 HA -0.64 0.27 1.01 -0.75 4.56 4.44 1spkA9 TYR 46 HB2 -0.98 -0.04 0.05 -0.04 3.06 2.05 1spkA9 TYR 46 HB3 -0.36 -0.12 0.10 -0.04 2.98 2.56 1spkA9 TYR 46 HD2 -1.43 -0.11 -0.06 -0.04 7.15 5.51 1spkA9 TYR 46 HE2 -0.57 -0.04 -0.18 -0.04 6.85 6.01 1spkA9 GLY 47 H -0.97 0.41 0.27 -0.55 8.43 7.60 1spkA9 GLY 47 HA2 -0.06 0.03 0.50 -0.51 4.01 3.98 1spkA9 GLY 47 HA3 0.08 0.04 0.15 -0.51 4.01 3.76 1spkA9 GLU 48 H -0.07 0.66 0.33 -0.55 8.60 8.98 1spkA9 GLU 48 HA -0.11 0.16 0.92 -0.75 4.29 4.51 1spkA9 GLU 48 HB2 -0.04 0.02 -0.06 -0.04 2.09 1.97 1spkA9 GLU 48 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.95 1spkA9 GLU 48 HG2 0.01 0.11 -0.24 -0.04 2.34 2.17 1spkA9 GLU 48 HG3 -0.01 0.02 -0.26 -0.04 2.34 2.06 1spkA9 HIS 49 H 0.07 0.45 0.08 -0.55 8.41 8.46 1spkA9 HIS 49 HA -0.07 0.19 0.77 -0.75 4.63 4.77 1spkA9 HIS 49 HB2 0.01 0.13 0.09 -0.04 3.26 3.46 1spkA9 HIS 49 HB3 0.00 -0.25 0.20 -0.04 3.20 3.11 1spkA9 HIS 49 HD2 0.19 0.09 -0.16 -0.04 6.97 7.04 1spkA9 HIS 49 HE1 0.02 0.06 -0.06 -0.04 7.75 7.73 1spkA9 ASP 50 H 0.01 0.37 0.21 -0.55 8.40 8.44 1spkA9 ASP 50 HA 0.06 0.17 0.62 -0.75 4.63 4.72 1spkA9 ASP 50 HB2 -0.03 0.21 0.22 -0.04 2.71 3.07 1spkA9 ASP 50 HB3 0.03 -0.05 0.29 -0.04 2.70 2.93 1spkA9 THR 51 H 0.15 0.04 -0.74 -0.55 8.28 7.17 1spkA9 THR 51 HA 0.01 0.20 0.62 -0.75 4.39 4.47 1spkA9 THR 51 HB -0.59 -0.13 0.01 -0.04 4.32 3.57 1spkA9 THR 51 HG23 -0.09 0.01 -0.04 -0.04 1.22 1.06 1spkA9 THR 52 H -0.36 0.11 0.12 -0.55 8.28 7.60 1spkA9 THR 52 HA -0.07 0.19 0.57 -0.75 4.39 4.33 1spkA9 THR 52 HB -0.06 0.07 0.14 -0.04 4.32 4.43 1spkA9 THR 52 HG23 -0.23 0.01 0.07 -0.04 1.22 1.03 1spkA9 LYS 53 H 0.01 -0.04 -0.16 -0.55 8.42 7.67 1spkA9 LYS 53 HA 0.02 0.16 0.34 -0.75 4.32 4.09 1spkA9 LYS 53 HB2 0.00 0.23 0.22 -0.04 1.87 2.28 1spkA9 LYS 53 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 1spkA9 LYS 53 HG2 -0.00 0.05 -0.68 -0.04 1.46 0.78 1spkA9 LYS 53 HG3 -0.00 0.00 -0.14 -0.04 1.46 1.28 1spkA9 LYS 53 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1spkA9 LYS 53 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 1spkA9 LYS 53 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1spkA9 LYS 53 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1spkA9 ALA 54 H 0.01 -0.12 -0.50 -0.55 8.40 7.24 1spkA9 ALA 54 HA 0.02 0.22 0.81 -0.75 4.34 4.62 1spkA9 ALA 54 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 1spkA9 ARG 55 H 0.01 0.22 0.20 -0.55 8.46 8.33 1spkA9 ARG 55 HA -0.14 0.13 1.16 -0.75 4.34 4.73 1spkA9 ARG 55 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.90 1spkA9 ARG 55 HB3 -0.78 0.16 0.10 -0.04 1.80 1.24 1spkA9 ARG 55 HG2 -0.13 -0.01 -0.35 -0.04 1.67 1.14 1spkA9 ARG 55 HG3 -0.06 -0.14 -0.29 -0.04 1.67 1.14 1spkA9 ARG 55 HD2 0.06 -0.02 0.03 -0.04 3.22 3.24 1spkA9 ARG 55 HD3 0.04 0.00 -0.06 -0.04 3.22 3.16 1spkA9 GLY 56 H -0.24 0.21 0.14 -0.55 8.43 7.99 1spkA9 GLY 56 HA2 0.06 0.24 0.73 -0.51 4.01 4.52 1spkA9 GLY 56 HA3 0.12 -0.05 0.12 -0.51 4.01 3.69 1spkA9 TRP 57 H 0.41 0.26 0.10 -0.55 7.97 8.19 1spkA9 TRP 57 HA 0.21 0.19 0.98 -0.75 4.62 5.25 1spkA9 TRP 57 HB2 0.10 0.33 0.25 -0.04 3.23 3.86 1spkA9 TRP 57 HB3 0.15 -0.05 0.00 -0.04 3.23 3.30 1spkA9 TRP 57 HD1 0.11 0.06 0.03 -0.04 7.22 7.37 1spkA9 TRP 57 HE1 -0.05 0.00 -0.05 -0.04 10.20 10.07 1spkA9 TRP 57 HE3 0.12 0.02 -0.21 -0.04 7.59 7.48 1spkA9 TRP 57 HZ2 -0.29 0.01 -0.05 -0.04 7.44 7.07 1spkA9 TRP 57 HZ3 0.02 -0.05 -0.15 -0.04 7.13 6.90 1spkA9 TRP 57 HH2 -0.15 -0.01 -0.08 -0.04 7.19 6.92 1spkA9 PHE 58 H 0.06 0.60 0.28 -0.55 8.34 8.73 1spkA9 PHE 58 HA 0.37 0.19 0.80 -0.75 4.62 5.22 1spkA9 PHE 58 HB2 0.14 0.06 -0.09 -0.04 3.15 3.22 1spkA9 PHE 58 HB3 0.35 -0.01 -0.27 -0.04 3.06 3.08 1spkA9 PHE 58 HD2 -0.03 -0.06 -0.58 -0.04 7.28 6.57 1spkA9 PHE 58 HE2 -0.09 -0.05 -0.50 -0.04 7.38 6.70 1spkA9 PHE 58 HZ -0.04 0.09 -0.44 -0.04 7.32 6.89 1spkA9 PRO 59 HA -1.23 0.04 0.62 -0.51 4.44 3.35 1spkA9 PRO 59 HB2 -0.65 -0.08 0.08 -0.04 2.28 1.59 1spkA9 PRO 59 HB3 -1.84 0.10 0.08 -0.04 2.02 0.32 1spkA9 PRO 59 HG2 -1.35 0.04 0.11 -0.04 2.03 0.79 1spkA9 PRO 59 HG3 -1.67 0.10 0.07 -0.04 2.03 0.49 1spkA9 PRO 59 HD2 -0.34 0.16 0.15 -0.04 3.68 3.61 1spkA9 PRO 59 HD3 -1.17 0.19 0.18 -0.04 3.65 2.82 1spkA9 SER 60 H -0.13 0.26 0.28 -0.55 8.46 8.33 1spkA9 SER 60 HA 0.24 0.05 0.25 -0.75 4.49 4.28 1spkA9 SER 60 HB2 0.10 -0.02 0.08 -0.04 3.95 4.07 1spkA9 SER 60 HB3 0.03 0.19 0.14 -0.04 3.93 4.25 1spkA9 SER 61 H -0.10 -0.08 -0.67 -0.55 8.46 7.06 1spkA9 SER 61 HA 0.04 0.15 0.44 -0.75 4.49 4.38 1spkA9 SER 61 HB2 -0.02 -0.09 0.01 -0.04 3.95 3.80 1spkA9 SER 61 HB3 0.15 0.04 -0.11 -0.04 3.93 3.97 1spkA9 TYR 62 H 0.15 0.54 -0.10 -0.55 8.29 8.32 1spkA9 TYR 62 HA 0.14 0.06 0.52 -0.75 4.56 4.53 1spkA9 TYR 62 HB2 -0.10 0.17 0.15 -0.04 3.06 3.24 1spkA9 TYR 62 HB3 0.09 -0.03 0.01 -0.04 2.98 3.01 1spkA9 TYR 62 HD2 0.10 -0.03 -0.18 -0.04 7.15 6.99 1spkA9 TYR 62 HE2 0.10 0.08 -0.04 -0.04 6.85 6.95 1spkA9 THR 63 H 0.05 0.29 -0.65 -0.55 8.28 7.43 1spkA9 THR 63 HA -0.15 0.16 0.82 -0.75 4.39 4.46 1spkA9 THR 63 HB -0.25 -0.03 -0.21 -0.04 4.32 3.79 1spkA9 THR 63 HG23 -0.55 -0.03 -0.42 -0.04 1.22 0.18 1spkA9 LYS 64 H -0.14 0.50 0.25 -0.55 8.42 8.48 1spkA9 LYS 64 HA -0.04 0.20 0.90 -0.75 4.32 4.62 1spkA9 LYS 64 HB2 -0.07 0.00 0.09 -0.04 1.87 1.85 1spkA9 LYS 64 HB3 -0.08 0.05 -0.09 -0.04 1.79 1.62 1spkA9 LYS 64 HG2 -0.15 0.15 -0.03 -0.04 1.46 1.38 1spkA9 LYS 64 HG3 -0.11 -0.15 -0.06 -0.04 1.46 1.10 1spkA9 LYS 64 HD2 -0.09 0.02 -0.07 -0.04 1.69 1.52 1spkA9 LYS 64 HD3 -0.13 -0.02 -0.09 -0.04 1.68 1.40 1spkA9 LYS 64 HE2 -0.11 -0.02 -0.08 -0.04 2.99 2.73 1spkA9 LYS 64 HE3 -0.13 0.02 -0.18 -0.04 2.99 2.66 1spkA9 LEU 65 H -0.04 0.14 0.18 -0.55 8.37 8.10 1spkA9 LEU 65 HA -0.04 0.13 0.75 -0.75 4.35 4.43 1spkA9 LEU 65 HB2 -0.02 -0.04 0.20 -0.04 1.64 1.74 1spkA9 LEU 65 HB3 -0.02 0.11 0.10 -0.04 1.64 1.79 1spkA9 LEU 65 HG -0.00 -0.03 -0.03 -0.04 1.64 1.53 1spkA9 LEU 65 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1spkA9 LEU 65 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1spkA9 LEU 66 H -0.05 0.46 0.33 -0.55 8.37 8.56 1spkA9 LEU 66 HA -0.06 0.06 0.33 -0.75 4.35 3.92 1spkA9 LEU 66 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.61 1spkA9 LEU 66 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 1spkA9 LEU 66 HG -0.07 -0.02 -0.54 -0.04 1.64 0.96 1spkA9 LEU 66 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.73 1spkA9 LEU 66 HD23 -0.09 0.01 -0.37 -0.04 0.89 0.39 1spkA9 SER 67 H -0.04 0.15 0.01 -0.55 8.46 8.03 1spkA9 SER 67 HA -0.03 0.15 0.84 -0.75 4.49 4.70 1spkA9 SER 67 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.91 1spkA9 SER 67 HB3 -0.03 0.09 -0.12 -0.04 3.93 3.83 1spkA9 GLY 68 H -0.02 0.13 0.00 -0.55 8.43 7.99 1spkA9 GLY 68 HA2 -0.02 0.09 0.60 -0.51 4.01 4.17 1spkA9 GLY 68 HA3 -0.02 0.06 0.29 -0.51 4.01 3.83 1spkA9 PRO 69 HA -0.01 0.04 0.42 -0.51 4.44 4.38 1spkA9 PRO 69 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 1spkA9 PRO 69 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1spkA9 PRO 69 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 1spkA9 PRO 69 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1spkA9 PRO 69 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 1spkA9 PRO 69 HD3 -0.02 0.14 0.24 -0.04 3.65 3.97 1spkA9 SER 70 H -0.01 0.02 0.04 -0.55 8.46 7.97 1spkA9 SER 70 HA -0.01 -0.10 0.39 -0.75 4.49 4.01 1spkA9 SER 70 HB2 -0.01 0.20 -0.22 -0.04 3.95 3.89 1spkA9 SER 70 HB3 -0.01 0.01 0.01 -0.04 3.93 3.91 1spkA9 SER 71 H -0.01 0.01 0.05 -0.55 8.46 7.97 1spkA9 SER 71 HA -0.01 -0.06 0.37 -0.75 4.49 4.04 1spkA9 SER 71 HB2 -0.01 0.04 -0.31 -0.04 3.95 3.64 1spkA9 SER 71 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 1spkA9 GLY 72 H -0.01 0.04 -0.05 -0.55 8.43 7.87 1spkA9 GLY 72 HA2 -0.01 0.31 0.65 -0.51 4.01 4.46 1spkA9 GLY 72 HA3 -0.01 0.08 0.07 -0.51 4.01 3.64