============================================================================= 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 7.172 8.010 -5.893 -99.200 -91.000 HIS 16 0.900 -2.961 9.223 -2.920 -99.200 -91.000 PHE 27 1.000 -0.357 6.083 1.234 -99.200 -91.000 TRP 44 1.040 -6.397 2.888 -8.512 -99.200 -91.000 TRP6 44 1.020 -6.042 4.980 -7.508 -99.200 -91.000 TYR 46 0.840 -9.570 -1.948 1.343 -99.200 -91.000 HIS 49 0.900 -1.622 4.625 7.713 -99.200 -91.000 TRP 57 1.040 -10.533 0.909 -2.069 -99.200 -91.000 TRP6 57 1.020 -9.932 -1.134 -3.057 -99.200 -91.000 PHE 58 1.000 -2.112 0.291 -1.496 -99.200 -91.000 TYR 62 0.840 1.136 7.742 -5.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spkA18 GLY 1 HA2 0.01 -0.14 0.16 -0.51 4.01 3.53 1spkA18 GLY 1 HA3 0.01 -0.03 0.02 -0.51 4.01 3.50 1spkA18 SER 2 H 0.01 -0.01 0.04 -0.55 8.46 7.95 1spkA18 SER 2 HA 0.00 0.28 1.01 -0.75 4.49 5.03 1spkA18 SER 2 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 1spkA18 SER 2 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 1spkA18 SER 3 H 0.00 0.06 0.16 -0.55 8.46 8.13 1spkA18 SER 3 HA 0.00 0.21 0.96 -0.75 4.49 4.91 1spkA18 SER 3 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 1spkA18 SER 3 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1spkA18 GLY 4 H 0.00 0.14 0.14 -0.55 8.43 8.17 1spkA18 GLY 4 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1spkA18 GLY 4 HA3 0.00 0.15 0.66 -0.51 4.01 4.31 1spkA18 SER 5 H 0.00 0.15 0.07 -0.55 8.46 8.15 1spkA18 SER 5 HA 0.00 0.24 0.91 -0.75 4.49 4.88 1spkA18 SER 5 HB2 0.00 -0.06 0.10 -0.04 3.95 3.96 1spkA18 SER 5 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1spkA18 SER 6 H 0.00 0.32 0.01 -0.55 8.46 8.25 1spkA18 SER 6 HA 0.01 0.15 0.92 -0.75 4.49 4.81 1spkA18 SER 6 HB2 0.01 0.04 -0.09 -0.04 3.95 3.87 1spkA18 SER 6 HB3 0.01 0.05 -0.04 -0.04 3.93 3.91 1spkA18 GLY 7 H 0.01 0.03 0.05 -0.55 8.43 7.98 1spkA18 GLY 7 HA2 0.01 0.22 0.26 -0.51 4.01 3.99 1spkA18 GLY 7 HA3 0.00 0.15 0.70 -0.51 4.01 4.36 1spkA18 GLN 8 H 0.01 -0.03 0.05 -0.55 8.47 7.95 1spkA18 GLN 8 HA -0.00 0.07 0.26 -0.75 4.36 3.93 1spkA18 GLN 8 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 1spkA18 GLN 8 HB3 0.00 0.06 0.03 -0.04 2.02 2.08 1spkA18 GLN 8 HG2 0.00 0.01 0.02 -0.04 2.40 2.40 1spkA18 GLN 8 HG3 0.01 0.02 0.05 -0.04 2.39 2.43 1spkA18 GLN 8 HE21 -0.01 0.04 0.09 -0.04 6.97 7.05 1spkA18 GLN 8 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.68 1spkA18 LYS 9 H -0.02 0.13 0.23 -0.55 8.42 8.20 1spkA18 LYS 9 HA -0.04 0.29 1.13 -0.75 4.32 4.94 1spkA18 LYS 9 HB2 -0.04 -0.09 0.11 -0.04 1.87 1.80 1spkA18 LYS 9 HB3 -0.06 0.04 0.06 -0.04 1.79 1.79 1spkA18 LYS 9 HG2 -0.03 0.21 -0.29 -0.04 1.46 1.31 1spkA18 LYS 9 HG3 -0.03 -0.03 -0.05 -0.04 1.46 1.30 1spkA18 LYS 9 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.50 1spkA18 LYS 9 HD3 -0.05 0.01 -0.10 -0.04 1.68 1.50 1spkA18 LYS 9 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1spkA18 LYS 9 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.85 1spkA18 VAL 10 H -0.10 0.56 0.35 -0.55 8.24 8.50 1spkA18 VAL 10 HA -0.08 0.26 1.08 -0.75 4.13 4.63 1spkA18 VAL 10 HB -0.14 -0.01 -0.13 -0.04 2.12 1.79 1spkA18 VAL 10 HG13 0.04 -0.02 -0.47 -0.04 0.97 0.48 1spkA18 VAL 10 HG23 -0.22 0.02 -0.14 -0.04 0.95 0.57 1spkA18 LYS 11 H -0.14 0.79 0.35 -0.55 8.42 8.86 1spkA18 LYS 11 HA -0.20 0.31 1.08 -0.75 4.32 4.75 1spkA18 LYS 11 HB2 -0.11 -0.00 -0.06 -0.04 1.87 1.66 1spkA18 LYS 11 HB3 -0.11 -0.02 -0.01 -0.04 1.79 1.61 1spkA18 LYS 11 HG2 -0.13 -0.02 -0.41 -0.04 1.46 0.85 1spkA18 LYS 11 HG3 -0.12 0.11 -0.01 -0.04 1.46 1.39 1spkA18 LYS 11 HD2 -0.08 -0.06 -0.06 -0.04 1.69 1.44 1spkA18 LYS 11 HD3 -0.09 -0.03 -0.07 -0.04 1.68 1.45 1spkA18 LYS 11 HE2 -0.07 -0.06 0.05 -0.04 2.99 2.87 1spkA18 LYS 11 HE3 -0.08 0.29 0.07 -0.04 2.99 3.23 1spkA18 THR 12 H -0.24 0.47 0.13 -0.55 8.28 8.09 1spkA18 THR 12 HA -0.21 0.30 0.74 -0.75 4.39 4.46 1spkA18 THR 12 HB 0.01 0.19 0.03 -0.04 4.32 4.50 1spkA18 THR 12 HG23 -0.86 -0.02 -0.13 -0.04 1.22 0.17 1spkA18 ILE 13 H -0.22 0.35 0.11 -0.55 8.25 7.94 1spkA18 ILE 13 HA -0.30 0.16 0.81 -0.75 4.18 4.10 1spkA18 ILE 13 HB -0.78 -0.02 0.09 -0.04 1.89 1.13 1spkA18 ILE 13 HG12 -0.30 0.01 -0.18 -0.04 1.49 0.98 1spkA18 ILE 13 HG13 -1.01 -0.01 -0.14 -0.04 1.21 0.00 1spkA18 ILE 13 HG23 -0.24 0.02 -0.17 -0.04 0.93 0.50 1spkA18 ILE 13 HD13 -0.26 0.00 -0.05 -0.04 0.88 0.54 1spkA18 PHE 14 H -0.03 0.21 0.05 -0.55 8.34 8.02 1spkA18 PHE 14 HA -0.03 0.17 0.71 -0.75 4.62 4.72 1spkA18 PHE 14 HB2 -0.53 -0.04 -0.00 -0.04 3.15 2.54 1spkA18 PHE 14 HB3 -0.25 0.09 0.04 -0.04 3.06 2.89 1spkA18 PHE 14 HD2 -0.32 -0.01 0.05 -0.04 7.28 6.95 1spkA18 PHE 14 HE2 -0.11 -0.01 -0.01 -0.04 7.38 7.21 1spkA18 PHE 14 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 1spkA18 PRO 15 HA 0.23 0.04 0.53 -0.51 4.44 4.74 1spkA18 PRO 15 HB2 0.09 0.02 0.03 -0.04 2.28 2.38 1spkA18 PRO 15 HB3 0.11 -0.06 0.16 -0.04 2.02 2.19 1spkA18 PRO 15 HG2 0.10 0.05 0.11 -0.04 2.03 2.25 1spkA18 PRO 15 HG3 0.10 0.05 0.11 -0.04 2.03 2.25 1spkA18 PRO 15 HD2 0.19 0.14 0.24 -0.04 3.68 4.20 1spkA18 PRO 15 HD3 0.21 0.17 0.21 -0.04 3.65 4.21 1spkA18 HIS 16 H -0.07 0.32 0.08 -0.55 8.41 8.20 1spkA18 HIS 16 HA 0.03 0.09 0.68 -0.75 4.63 4.68 1spkA18 HIS 16 HB2 0.31 0.09 -0.27 -0.04 3.26 3.35 1spkA18 HIS 16 HB3 -0.61 0.01 0.10 -0.04 3.20 2.65 1spkA18 HIS 16 HD2 -0.03 0.02 0.05 -0.04 6.97 6.96 1spkA18 HIS 16 HE1 0.18 -0.04 -0.03 -0.04 7.75 7.81 1spkA18 THR 17 H -0.16 0.13 0.08 -0.55 8.28 7.78 1spkA18 THR 17 HA -0.17 0.02 0.57 -0.75 4.39 4.05 1spkA18 THR 17 HB -0.12 0.04 0.12 -0.04 4.32 4.32 1spkA18 THR 17 HG23 -0.07 -0.05 0.04 -0.04 1.22 1.10 1spkA18 ALA 18 H -0.13 0.04 0.18 -0.55 8.40 7.95 1spkA18 ALA 18 HA -0.10 0.09 0.57 -0.75 4.34 4.15 1spkA18 ALA 18 HB3 -0.02 0.05 -0.58 -0.04 1.41 0.82 1spkA18 GLY 19 H -0.07 -0.06 0.06 -0.55 8.43 7.81 1spkA18 GLY 19 HA2 -0.04 0.07 0.34 -0.51 4.01 3.88 1spkA18 GLY 19 HA3 -0.03 -0.04 0.34 -0.51 4.01 3.77 1spkA18 ASN 20 H -0.03 -0.03 -0.08 -0.55 8.53 7.84 1spkA18 ASN 20 HA -0.01 0.04 0.33 -0.75 4.76 4.37 1spkA18 ASN 20 HB2 -0.02 -0.12 0.07 -0.04 2.88 2.77 1spkA18 ASN 20 HB3 -0.01 0.02 0.01 -0.04 2.79 2.78 1spkA18 ASN 20 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.92 1spkA18 ASN 20 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 1spkA18 ASN 21 H -0.02 -0.10 -0.19 -0.55 8.53 7.68 1spkA18 ASN 21 HA 0.01 -0.08 0.32 -0.75 4.76 4.26 1spkA18 ASN 21 HB2 0.02 0.14 -0.02 -0.04 2.88 2.97 1spkA18 ASN 21 HB3 0.03 -0.12 0.05 -0.04 2.79 2.70 1spkA18 ASN 21 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.99 1spkA18 ASN 21 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 1spkA18 LYS 22 H 0.03 -0.11 0.27 -0.55 8.42 8.06 1spkA18 LYS 22 HA 0.04 0.38 1.03 -0.75 4.32 5.02 1spkA18 LYS 22 HB2 0.04 0.01 0.13 -0.04 1.87 2.01 1spkA18 LYS 22 HB3 0.03 0.12 0.08 -0.04 1.79 1.97 1spkA18 LYS 22 HG2 0.02 -0.01 0.09 -0.04 1.46 1.52 1spkA18 LYS 22 HG3 0.05 -0.12 0.10 -0.04 1.46 1.45 1spkA18 LYS 22 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.63 1spkA18 LYS 22 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 1spkA18 LYS 22 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1spkA18 LYS 22 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1spkA18 THR 23 H 0.07 -0.07 0.18 -0.55 8.28 7.91 1spkA18 THR 23 HA 0.23 0.21 0.62 -0.75 4.39 4.69 1spkA18 THR 23 HB 0.11 0.03 0.15 -0.04 4.32 4.56 1spkA18 THR 23 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 1spkA18 LEU 24 H 0.12 0.14 -0.65 -0.55 8.37 7.44 1spkA18 LEU 24 HA 0.31 0.22 1.01 -0.75 4.35 5.14 1spkA18 LEU 24 HB2 0.10 -0.03 -0.07 -0.04 1.64 1.59 1spkA18 LEU 24 HB3 0.26 0.12 -0.05 -0.04 1.64 1.93 1spkA18 LEU 24 HG 0.10 -0.18 -0.36 -0.04 1.64 1.16 1spkA18 LEU 24 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1spkA18 LEU 24 HD23 0.23 0.06 -0.04 -0.04 0.89 1.11 1spkA18 LEU 25 H 0.37 0.42 0.05 -0.55 8.37 8.66 1spkA18 LEU 25 HA 0.14 0.17 0.59 -0.75 4.35 4.49 1spkA18 LEU 25 HB2 0.27 -0.18 -0.22 -0.04 1.64 1.47 1spkA18 LEU 25 HB3 0.59 0.04 -0.18 -0.04 1.64 2.04 1spkA18 LEU 25 HG 0.34 0.06 -0.26 -0.04 1.64 1.75 1spkA18 LEU 25 HD13 0.05 0.01 -0.19 -0.04 0.93 0.76 1spkA18 LEU 25 HD23 0.21 0.00 -0.24 -0.04 0.89 0.82 1spkA18 SER 26 H 0.00 0.21 0.06 -0.55 8.46 8.19 1spkA18 SER 26 HA -0.22 0.34 0.82 -0.75 4.49 4.66 1spkA18 SER 26 HB2 -0.10 -0.19 0.08 -0.04 3.95 3.70 1spkA18 SER 26 HB3 -0.07 0.08 -0.20 -0.04 3.93 3.70 1spkA18 PHE 27 H -0.54 0.47 0.21 -0.55 8.34 7.92 1spkA18 PHE 27 HA 0.16 0.12 0.57 -0.75 4.62 4.72 1spkA18 PHE 27 HB2 0.20 -0.03 0.02 -0.04 3.15 3.30 1spkA18 PHE 27 HB3 0.45 0.04 -0.27 -0.04 3.06 3.24 1spkA18 PHE 27 HD2 0.15 -0.08 -0.57 -0.04 7.28 6.74 1spkA18 PHE 27 HE2 0.23 0.08 -0.10 -0.04 7.38 7.55 1spkA18 PHE 27 HZ 0.16 -0.03 -0.08 -0.04 7.32 7.33 1spkA18 ALA 28 H 0.34 0.21 0.13 -0.55 8.40 8.53 1spkA18 ALA 28 HA 0.18 0.11 0.92 -0.75 4.34 4.79 1spkA18 ALA 28 HB3 0.10 0.02 -0.04 -0.04 1.41 1.46 1spkA18 GLN 29 H 0.14 0.09 -0.01 -0.55 8.47 8.14 1spkA18 GLN 29 HA 0.08 0.04 0.06 -0.75 4.36 3.79 1spkA18 GLN 29 HB2 0.10 -0.07 -0.18 -0.04 2.15 1.95 1spkA18 GLN 29 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 1spkA18 GLN 29 HG2 -0.04 0.11 -0.30 -0.04 2.40 2.13 1spkA18 GLN 29 HG3 -0.08 -0.09 -0.58 -0.04 2.39 1.60 1spkA18 GLN 29 HE21 -0.11 0.02 -0.02 -0.04 6.97 6.82 1spkA18 GLN 29 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.54 1spkA18 GLY 30 H -0.05 0.37 0.22 -0.55 8.43 8.43 1spkA18 GLY 30 HA2 -0.06 0.03 0.38 -0.51 4.01 3.85 1spkA18 GLY 30 HA3 -0.03 0.13 0.82 -0.51 4.01 4.42 1spkA18 ASP 31 H 0.01 0.55 -0.12 -0.55 8.40 8.29 1spkA18 ASP 31 HA -0.08 0.03 0.35 -0.75 4.63 4.17 1spkA18 ASP 31 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 1spkA18 ASP 31 HB3 -0.20 -0.01 -0.00 -0.04 2.70 2.45 1spkA18 VAL 32 H -0.19 0.13 0.26 -0.55 8.24 7.88 1spkA18 VAL 32 HA -0.20 0.35 1.17 -0.75 4.13 4.69 1spkA18 VAL 32 HB -0.12 -0.06 0.17 -0.04 2.12 2.07 1spkA18 VAL 32 HG13 -0.11 0.01 -0.03 -0.04 0.97 0.81 1spkA18 VAL 32 HG23 -0.10 0.03 -0.05 -0.04 0.95 0.79 1spkA18 LEU 33 H -0.23 0.52 0.29 -0.55 8.37 8.40 1spkA18 LEU 33 HA -0.18 0.31 1.06 -0.75 4.35 4.79 1spkA18 LEU 33 HB2 -0.22 -0.03 -0.23 -0.04 1.64 1.12 1spkA18 LEU 33 HB3 -0.14 0.01 -0.29 -0.04 1.64 1.18 1spkA18 LEU 33 HG -0.45 0.02 -0.30 -0.04 1.64 0.87 1spkA18 LEU 33 HD13 -0.92 0.00 -0.29 -0.04 0.93 -0.32 1spkA18 LEU 33 HD23 -0.28 0.02 -0.37 -0.04 0.89 0.22 1spkA18 THR 34 H -0.08 0.61 0.31 -0.55 8.28 8.58 1spkA18 THR 34 HA -0.04 0.22 0.92 -0.75 4.39 4.73 1spkA18 THR 34 HB -0.04 -0.09 0.16 -0.04 4.32 4.31 1spkA18 THR 34 HG23 -0.02 0.06 0.01 -0.04 1.22 1.23 1spkA18 LEU 35 H -0.00 0.73 0.21 -0.55 8.37 8.77 1spkA18 LEU 35 HA 0.04 0.10 0.62 -0.75 4.35 4.36 1spkA18 LEU 35 HB2 0.03 0.01 -0.01 -0.04 1.64 1.63 1spkA18 LEU 35 HB3 0.05 0.10 0.02 -0.04 1.64 1.76 1spkA18 LEU 35 HG 0.14 -0.06 -0.20 -0.04 1.64 1.48 1spkA18 LEU 35 HD13 0.03 -0.05 -0.41 -0.04 0.93 0.46 1spkA18 LEU 35 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 1spkA18 LEU 36 H 0.03 0.33 0.31 -0.55 8.37 8.48 1spkA18 LEU 36 HA 0.02 0.24 0.88 -0.75 4.35 4.74 1spkA18 LEU 36 HB2 0.16 -0.05 -0.06 -0.04 1.64 1.65 1spkA18 LEU 36 HB3 0.07 0.01 0.02 -0.04 1.64 1.70 1spkA18 LEU 36 HG -0.06 -0.02 -0.19 -0.04 1.64 1.32 1spkA18 LEU 36 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 1spkA18 LEU 36 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.69 1spkA18 ILE 37 H 0.05 0.11 0.21 -0.55 8.25 8.08 1spkA18 ILE 37 HA 0.04 0.27 0.98 -0.75 4.18 4.72 1spkA18 ILE 37 HB 0.07 -0.07 0.01 -0.04 1.89 1.86 1spkA18 ILE 37 HG12 0.06 -0.02 0.18 -0.04 1.49 1.68 1spkA18 ILE 37 HG13 0.07 0.16 0.13 -0.04 1.21 1.52 1spkA18 ILE 37 HG23 0.03 0.02 -0.13 -0.04 0.93 0.81 1spkA18 ILE 37 HD13 0.15 -0.00 -0.05 -0.04 0.88 0.94 1spkA18 PRO 38 HA 0.03 0.08 0.55 -0.51 4.44 4.60 1spkA18 PRO 38 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1spkA18 PRO 38 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1spkA18 PRO 38 HG2 0.03 0.01 0.09 -0.04 2.03 2.11 1spkA18 PRO 38 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1spkA18 PRO 38 HD2 0.04 0.03 0.24 -0.04 3.68 3.94 1spkA18 PRO 38 HD3 0.03 0.29 0.26 -0.04 3.65 4.18 1spkA18 GLU 39 H 0.05 0.03 -0.08 -0.55 8.60 8.06 1spkA18 GLU 39 HA 0.05 0.19 0.68 -0.75 4.29 4.45 1spkA18 GLU 39 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 1spkA18 GLU 39 HB3 0.06 0.05 0.16 -0.04 1.99 2.22 1spkA18 GLU 39 HG2 0.03 0.02 0.06 -0.04 2.34 2.42 1spkA18 GLU 39 HG3 0.04 0.00 0.10 -0.04 2.34 2.44 1spkA18 GLU 40 H 0.07 0.19 0.21 -0.55 8.60 8.52 1spkA18 GLU 40 HA 0.12 0.27 0.94 -0.75 4.29 4.87 1spkA18 GLU 40 HB2 0.09 -0.17 0.04 -0.04 2.09 2.02 1spkA18 GLU 40 HB3 0.08 0.17 -0.11 -0.04 1.99 2.08 1spkA18 GLU 40 HG2 0.07 -0.12 -0.04 -0.04 2.34 2.21 1spkA18 GLU 40 HG3 0.06 0.06 -0.03 -0.04 2.34 2.38 1spkA18 LYS 41 H 0.20 0.83 0.33 -0.55 8.42 9.23 1spkA18 LYS 41 HA 0.07 0.19 0.71 -0.75 4.32 4.53 1spkA18 LYS 41 HB2 0.33 0.10 0.11 -0.04 1.87 2.36 1spkA18 LYS 41 HB3 0.19 -0.20 0.18 -0.04 1.79 1.92 1spkA18 LYS 41 HG2 -0.18 0.01 0.13 -0.04 1.46 1.39 1spkA18 LYS 41 HG3 -0.19 0.02 0.03 -0.04 1.46 1.27 1spkA18 LYS 41 HD2 -2.00 0.01 -0.05 -0.04 1.69 -0.39 1spkA18 LYS 41 HD3 -0.64 -0.05 -0.02 -0.04 1.68 0.93 1spkA18 LYS 41 HE2 -0.88 0.00 -0.02 -0.04 2.99 2.05 1spkA18 LYS 41 HE3 -0.46 -0.00 0.01 -0.04 2.99 2.50 1spkA18 ASP 42 H 0.09 0.03 -0.64 -0.55 8.40 7.34 1spkA18 ASP 42 HA 0.06 0.04 0.24 -0.75 4.63 4.22 1spkA18 ASP 42 HB2 0.05 0.02 -0.42 -0.04 2.71 2.32 1spkA18 ASP 42 HB3 0.09 0.08 0.37 -0.04 2.70 3.19 1spkA18 GLY 43 H 0.11 -0.02 -0.14 -0.55 8.43 7.83 1spkA18 GLY 43 HA2 -0.03 0.04 0.30 -0.51 4.01 3.81 1spkA18 GLY 43 HA3 -0.02 0.26 0.67 -0.51 4.01 4.41 1spkA18 TRP 44 H 0.37 0.21 -0.17 -0.55 7.97 7.83 1spkA18 TRP 44 HA 0.04 0.13 1.12 -0.75 4.62 5.14 1spkA18 TRP 44 HB2 -0.00 0.01 0.01 -0.04 3.23 3.20 1spkA18 TRP 44 HB3 0.15 0.08 -0.12 -0.04 3.23 3.29 1spkA18 TRP 44 HD1 -0.04 0.06 -0.21 -0.04 7.22 7.00 1spkA18 TRP 44 HE1 -0.03 0.05 -0.09 -0.04 10.20 10.09 1spkA18 TRP 44 HE3 0.11 -0.05 -0.46 -0.04 7.59 7.16 1spkA18 TRP 44 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.34 1spkA18 TRP 44 HZ3 -0.02 0.06 -0.08 -0.04 7.13 7.06 1spkA18 TRP 44 HH2 -0.04 0.01 -0.04 -0.04 7.19 7.09 1spkA18 LEU 45 H -0.34 0.90 0.40 -0.55 8.37 8.79 1spkA18 LEU 45 HA 0.09 0.10 1.03 -0.75 4.35 4.81 1spkA18 LEU 45 HB2 -0.22 -0.01 -0.03 -0.04 1.64 1.34 1spkA18 LEU 45 HB3 -0.12 0.11 -0.07 -0.04 1.64 1.53 1spkA18 LEU 45 HG 0.11 0.06 -0.09 -0.04 1.64 1.69 1spkA18 LEU 45 HD13 0.08 -0.02 0.11 -0.04 0.93 1.06 1spkA18 LEU 45 HD23 0.08 -0.03 -0.35 -0.04 0.89 0.56 1spkA18 TYR 46 H -0.06 0.18 0.20 -0.55 8.29 8.05 1spkA18 TYR 46 HA -0.65 0.29 1.01 -0.75 4.56 4.46 1spkA18 TYR 46 HB2 -1.41 -0.04 0.02 -0.04 3.06 1.59 1spkA18 TYR 46 HB3 -0.44 -0.09 0.10 -0.04 2.98 2.51 1spkA18 TYR 46 HD2 -1.68 -0.08 -0.13 -0.04 7.15 5.22 1spkA18 TYR 46 HE2 -0.49 -0.02 -0.18 -0.04 6.85 6.12 1spkA18 GLY 47 H -0.58 0.39 0.23 -0.55 8.43 7.93 1spkA18 GLY 47 HA2 -0.11 0.12 0.71 -0.51 4.01 4.23 1spkA18 GLY 47 HA3 0.04 -0.04 0.01 -0.51 4.01 3.52 1spkA18 GLU 48 H -0.07 0.58 0.31 -0.55 8.60 8.87 1spkA18 GLU 48 HA -0.11 0.17 0.99 -0.75 4.29 4.58 1spkA18 GLU 48 HB2 -0.06 0.03 -0.06 -0.04 2.09 1.95 1spkA18 GLU 48 HB3 -0.05 -0.04 0.08 -0.04 1.99 1.95 1spkA18 GLU 48 HG2 -0.00 0.07 -0.20 -0.04 2.34 2.17 1spkA18 GLU 48 HG3 -0.02 0.07 -0.13 -0.04 2.34 2.22 1spkA18 HIS 49 H 0.07 0.54 0.12 -0.55 8.41 8.60 1spkA18 HIS 49 HA -0.04 0.14 0.63 -0.75 4.63 4.60 1spkA18 HIS 49 HB2 0.02 0.17 0.15 -0.04 3.26 3.57 1spkA18 HIS 49 HB3 0.01 -0.30 0.21 -0.04 3.20 3.08 1spkA18 HIS 49 HD2 0.16 -0.00 -0.20 -0.04 6.97 6.88 1spkA18 HIS 49 HE1 0.06 0.02 -0.02 -0.04 7.75 7.77 1spkA18 ASP 50 H -0.43 0.34 0.23 -0.55 8.40 8.00 1spkA18 ASP 50 HA -0.04 0.19 0.79 -0.75 4.63 4.82 1spkA18 ASP 50 HB2 -0.13 0.13 0.18 -0.04 2.71 2.85 1spkA18 ASP 50 HB3 -0.15 -0.04 0.32 -0.04 2.70 2.79 1spkA18 THR 51 H 0.19 -0.12 -0.42 -0.55 8.28 7.38 1spkA18 THR 51 HA 0.07 0.18 0.60 -0.75 4.39 4.50 1spkA18 THR 51 HB 0.29 -0.10 -0.26 -0.04 4.32 4.21 1spkA18 THR 51 HG23 0.16 -0.01 -0.15 -0.04 1.22 1.18 1spkA18 THR 52 H 0.28 -0.04 0.13 -0.55 8.28 8.10 1spkA18 THR 52 HA 0.04 0.29 0.93 -0.75 4.39 4.89 1spkA18 THR 52 HB -0.03 0.07 0.06 -0.04 4.32 4.38 1spkA18 THR 52 HG23 -0.12 -0.01 0.10 -0.04 1.22 1.15 1spkA18 LYS 53 H 0.11 -0.06 0.10 -0.55 8.42 8.02 1spkA18 LYS 53 HA 0.03 0.17 0.39 -0.75 4.32 4.16 1spkA18 LYS 53 HB2 0.02 0.23 0.28 -0.04 1.87 2.36 1spkA18 LYS 53 HB3 0.02 -0.02 0.15 -0.04 1.79 1.89 1spkA18 LYS 53 HG2 0.03 -0.17 -0.88 -0.04 1.46 0.40 1spkA18 LYS 53 HG3 0.02 0.03 -0.18 -0.04 1.46 1.28 1spkA18 LYS 53 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1spkA18 LYS 53 HD3 0.02 -0.04 -0.15 -0.04 1.68 1.47 1spkA18 LYS 53 HE2 0.01 0.00 -0.08 -0.04 2.99 2.89 1spkA18 LYS 53 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1spkA18 ALA 54 H 0.04 -0.14 -0.50 -0.55 8.40 7.26 1spkA18 ALA 54 HA 0.01 0.18 0.71 -0.75 4.34 4.49 1spkA18 ALA 54 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 1spkA18 ARG 55 H -0.02 0.22 0.22 -0.55 8.46 8.33 1spkA18 ARG 55 HA -0.13 0.07 1.15 -0.75 4.34 4.68 1spkA18 ARG 55 HB2 -0.15 -0.05 0.11 -0.04 1.90 1.77 1spkA18 ARG 55 HB3 -0.73 0.23 0.13 -0.04 1.80 1.39 1spkA18 ARG 55 HG2 -0.16 0.00 -0.17 -0.04 1.67 1.30 1spkA18 ARG 55 HG3 -0.07 -0.12 -0.31 -0.04 1.67 1.13 1spkA18 ARG 55 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 1spkA18 ARG 55 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.12 1spkA18 GLY 56 H -0.19 0.16 0.12 -0.55 8.43 7.97 1spkA18 GLY 56 HA2 0.06 0.27 0.64 -0.51 4.01 4.47 1spkA18 GLY 56 HA3 0.11 -0.02 -0.06 -0.51 4.01 3.52 1spkA18 TRP 57 H 0.39 0.25 0.04 -0.55 7.97 8.10 1spkA18 TRP 57 HA 0.19 0.20 0.96 -0.75 4.62 5.22 1spkA18 TRP 57 HB2 0.09 0.34 0.25 -0.04 3.23 3.86 1spkA18 TRP 57 HB3 0.11 -0.07 -0.02 -0.04 3.23 3.21 1spkA18 TRP 57 HD1 0.12 0.08 0.01 -0.04 7.22 7.38 1spkA18 TRP 57 HE1 -0.10 -0.00 -0.06 -0.04 10.20 9.99 1spkA18 TRP 57 HE3 0.10 -0.01 -0.29 -0.04 7.59 7.36 1spkA18 TRP 57 HZ2 -0.37 0.01 -0.06 -0.04 7.44 6.98 1spkA18 TRP 57 HZ3 0.03 -0.03 -0.20 -0.04 7.13 6.89 1spkA18 TRP 57 HH2 -0.12 -0.01 -0.08 -0.04 7.19 6.95 1spkA18 PHE 58 H 0.10 0.55 0.26 -0.55 8.34 8.70 1spkA18 PHE 58 HA 0.44 0.20 0.79 -0.75 4.62 5.30 1spkA18 PHE 58 HB2 0.33 0.08 -0.07 -0.04 3.15 3.45 1spkA18 PHE 58 HB3 0.39 -0.03 -0.32 -0.04 3.06 3.07 1spkA18 PHE 58 HD2 0.05 0.01 -0.69 -0.04 7.28 6.61 1spkA18 PHE 58 HE2 -0.03 -0.03 -0.41 -0.04 7.38 6.87 1spkA18 PHE 58 HZ -0.02 0.02 -0.34 -0.04 7.32 6.94 1spkA18 PRO 59 HA -0.55 0.14 0.75 -0.51 4.44 4.27 1spkA18 PRO 59 HB2 -0.41 -0.09 0.09 -0.04 2.28 1.83 1spkA18 PRO 59 HB3 -1.62 0.08 0.07 -0.04 2.02 0.52 1spkA18 PRO 59 HG2 -0.96 0.03 0.11 -0.04 2.03 1.17 1spkA18 PRO 59 HG3 -1.13 0.09 0.07 -0.04 2.03 1.02 1spkA18 PRO 59 HD2 0.04 0.15 0.16 -0.04 3.68 3.99 1spkA18 PRO 59 HD3 -0.08 0.19 0.19 -0.04 3.65 3.90 1spkA18 SER 60 H -0.04 0.67 0.48 -0.55 8.46 9.02 1spkA18 SER 60 HA 0.39 0.04 0.23 -0.75 4.49 4.39 1spkA18 SER 60 HB2 0.13 -0.01 -0.02 -0.04 3.95 4.00 1spkA18 SER 60 HB3 0.04 -0.02 -0.06 -0.04 3.93 3.85 1spkA18 SER 61 H -0.02 0.02 -0.57 -0.55 8.46 7.34 1spkA18 SER 61 HA 0.06 0.14 0.48 -0.75 4.49 4.41 1spkA18 SER 61 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.90 1spkA18 SER 61 HB3 0.16 0.03 -0.08 -0.04 3.93 4.00 1spkA18 TYR 62 H 0.28 0.58 -0.12 -0.55 8.29 8.49 1spkA18 TYR 62 HA 0.17 0.07 0.57 -0.75 4.56 4.62 1spkA18 TYR 62 HB2 0.06 0.14 0.15 -0.04 3.06 3.37 1spkA18 TYR 62 HB3 0.18 -0.03 0.09 -0.04 2.98 3.18 1spkA18 TYR 62 HD2 0.11 -0.04 -0.15 -0.04 7.15 7.03 1spkA18 TYR 62 HE2 0.07 0.07 -0.03 -0.04 6.85 6.92 1spkA18 THR 63 H 0.07 0.42 -0.78 -0.55 8.28 7.45 1spkA18 THR 63 HA -0.17 0.15 0.61 -0.75 4.39 4.23 1spkA18 THR 63 HB -0.30 -0.05 -0.23 -0.04 4.32 3.69 1spkA18 THR 63 HG23 -0.84 -0.02 -0.46 -0.04 1.22 -0.13 1spkA18 LYS 64 H -0.13 0.47 0.26 -0.55 8.42 8.47 1spkA18 LYS 64 HA -0.03 0.19 0.90 -0.75 4.32 4.62 1spkA18 LYS 64 HB2 -0.09 0.01 -0.01 -0.04 1.87 1.74 1spkA18 LYS 64 HB3 -0.06 0.01 0.09 -0.04 1.79 1.79 1spkA18 LYS 64 HG2 -0.06 0.16 -0.17 -0.04 1.46 1.35 1spkA18 LYS 64 HG3 -0.12 -0.08 -0.44 -0.04 1.46 0.78 1spkA18 LYS 64 HD2 -0.13 -0.00 -0.06 -0.04 1.69 1.45 1spkA18 LYS 64 HD3 -0.12 -0.01 -0.07 -0.04 1.68 1.43 1spkA18 LYS 64 HE2 -0.06 0.03 -0.00 -0.04 2.99 2.92 1spkA18 LYS 64 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 1spkA18 LEU 65 H -0.02 0.13 0.17 -0.55 8.37 8.10 1spkA18 LEU 65 HA -0.03 0.12 0.67 -0.75 4.35 4.36 1spkA18 LEU 65 HB2 -0.01 -0.03 0.20 -0.04 1.64 1.76 1spkA18 LEU 65 HB3 -0.01 0.10 0.11 -0.04 1.64 1.79 1spkA18 LEU 65 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1spkA18 LEU 65 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1spkA18 LEU 65 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1spkA18 LEU 66 H -0.04 0.56 0.34 -0.55 8.37 8.68 1spkA18 LEU 66 HA -0.06 0.06 0.28 -0.75 4.35 3.88 1spkA18 LEU 66 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 1spkA18 LEU 66 HB3 -0.04 -0.08 0.04 -0.04 1.64 1.51 1spkA18 LEU 66 HG -0.07 -0.12 -0.49 -0.04 1.64 0.93 1spkA18 LEU 66 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 1spkA18 LEU 66 HD23 -0.09 0.05 -0.38 -0.04 0.89 0.43 1spkA18 SER 67 H -0.04 0.12 -0.01 -0.55 8.46 7.99 1spkA18 SER 67 HA -0.02 0.15 0.74 -0.75 4.49 4.60 1spkA18 SER 67 HB2 -0.02 0.02 0.10 -0.04 3.95 4.00 1spkA18 SER 67 HB3 -0.03 0.11 -0.12 -0.04 3.93 3.85 1spkA18 GLY 68 H -0.02 0.10 -0.06 -0.55 8.43 7.90 1spkA18 GLY 68 HA2 -0.02 0.13 0.63 -0.51 4.01 4.24 1spkA18 GLY 68 HA3 -0.02 0.01 0.38 -0.51 4.01 3.87 1spkA18 PRO 69 HA -0.01 0.15 0.50 -0.51 4.44 4.57 1spkA18 PRO 69 HB2 -0.01 0.00 -0.06 -0.04 2.28 2.17 1spkA18 PRO 69 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1spkA18 PRO 69 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99 1spkA18 PRO 69 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1spkA18 PRO 69 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 1spkA18 PRO 69 HD3 -0.02 0.13 0.19 -0.04 3.65 3.91 1spkA18 SER 70 H -0.01 0.20 0.09 -0.55 8.46 8.19 1spkA18 SER 70 HA -0.01 0.17 0.97 -0.75 4.49 4.87 1spkA18 SER 70 HB2 -0.01 0.07 -0.07 -0.04 3.95 3.91 1spkA18 SER 70 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 1spkA18 SER 71 H -0.01 0.05 0.01 -0.55 8.46 7.97 1spkA18 SER 71 HA -0.00 0.25 0.90 -0.75 4.49 4.87 1spkA18 SER 71 HB2 -0.01 0.01 -0.19 -0.04 3.95 3.71 1spkA18 SER 71 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.82 1spkA18 GLY 72 H -0.01 0.04 0.04 -0.55 8.43 7.96 1spkA18 GLY 72 HA2 -0.00 0.21 0.43 -0.51 4.01 4.13 1spkA18 GLY 72 HA3 -0.00 0.09 0.15 -0.51 4.01 3.74