============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 4 1.040 23.285 3.138 70.227 -99.200 -91.000 TRP6 4 1.020 22.326 1.507 68.844 -99.200 -91.000 PHE 11 1.000 21.382 15.580 76.735 -99.200 -91.000 HIS 14 0.900 22.170 22.258 73.137 -99.200 -91.000 TYR 15 0.840 24.565 18.903 80.973 -99.200 -91.000 TYR 16 0.840 29.108 17.825 79.937 -99.200 -91.000 PHE 19 1.000 26.807 22.776 84.371 -99.200 -91.000 TYR 30 0.840 17.791 18.842 82.891 -99.200 -91.000 TRP 38 1.040 25.238 19.320 91.565 -99.200 -91.000 TRP6 38 1.020 25.871 19.497 89.304 -99.200 -91.000 PHE 43 1.000 18.114 20.276 93.865 -99.200 -91.000 PHE 58 1.000 30.175 26.209 88.870 -99.200 -91.000 HIS 63 0.900 31.678 20.731 82.920 -99.200 -91.000 HIS 70 0.900 26.485 8.736 73.983 -99.200 -91.000 PHE 96 1.000 32.378 15.639 84.191 -99.200 -91.000 HIS 97 0.900 29.827 9.270 88.624 -99.200 -91.000 PHE 100 1.000 23.742 14.308 80.920 -99.200 -91.000 TRP 109 1.040 16.143 11.980 70.476 -99.200 -91.000 TRP6 109 1.020 15.729 9.768 71.200 -99.200 -91.000 PHE 116 1.000 28.818 16.866 88.719 -99.200 -91.000 HIS 121 0.900 37.031 7.966 94.380 -99.200 -91.000 PHE 123 1.000 39.674 6.658 104.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a2kA1 LYS 4 HA -0.15 -0.04 0.24 -0.75 4.32 3.62 1a2kA1 LYS 4 HB2 -0.10 -0.02 0.05 -0.04 1.87 1.76 1a2kA1 LYS 4 HB3 -0.12 -0.04 -0.02 -0.04 1.79 1.56 1a2kA1 LYS 4 HG2 -0.06 -0.00 0.04 -0.04 1.46 1.40 1a2kA1 LYS 4 HG3 -0.05 0.00 0.03 -0.04 1.46 1.40 1a2kA1 LYS 4 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1a2kA1 LYS 4 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1a2kA1 LYS 4 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1a2kA1 LYS 4 HE3 -0.03 0.00 0.00 -0.04 2.99 2.93 1a2kA1 PRO 5 HA -0.47 0.14 0.50 -0.51 4.44 4.10 1a2kA1 PRO 5 HB2 -2.46 -0.21 -0.08 -0.04 2.28 -0.51 1a2kA1 PRO 5 HB3 -1.50 0.07 0.13 -0.04 2.02 0.68 1a2kA1 PRO 5 HG2 -0.63 0.03 0.08 -0.04 2.03 1.47 1a2kA1 PRO 5 HG3 -0.39 0.11 0.09 -0.04 2.03 1.79 1a2kA1 PRO 5 HD2 -0.35 0.00 0.16 -0.04 3.68 3.45 1a2kA1 PRO 5 HD3 -0.22 0.22 0.18 -0.04 3.65 3.78 1a2kA1 ILE 6 H -0.46 0.16 0.15 -0.55 8.25 7.55 1a2kA1 ILE 6 HA -0.17 0.15 0.23 -0.75 4.18 3.64 1a2kA1 ILE 6 HB -0.05 0.04 0.16 -0.04 1.89 2.00 1a2kA1 ILE 6 HG12 0.08 0.03 0.01 -0.04 1.49 1.58 1a2kA1 ILE 6 HG13 -0.01 -0.05 0.03 -0.04 1.21 1.14 1a2kA1 ILE 6 HG23 0.18 0.00 0.01 -0.04 0.93 1.08 1a2kA1 ILE 6 HD13 -0.03 0.03 -0.00 -0.04 0.88 0.83 1a2kA1 TRP 7 H -0.06 0.11 -0.10 -0.55 7.97 7.37 1a2kA1 TRP 7 HA -0.27 0.04 0.25 -0.75 4.62 3.88 1a2kA1 TRP 7 HB2 -0.09 0.04 -0.14 -0.04 3.23 2.99 1a2kA1 TRP 7 HB3 -0.08 0.04 0.00 -0.04 3.23 3.15 1a2kA1 TRP 7 HD1 0.04 0.03 -0.40 -0.04 7.22 6.85 1a2kA1 TRP 7 HE1 0.02 0.11 0.03 -0.04 10.20 10.32 1a2kA1 TRP 7 HE3 -0.01 -0.02 0.05 -0.04 7.59 7.57 1a2kA1 TRP 7 HZ2 0.01 0.06 0.05 -0.04 7.44 7.51 1a2kA1 TRP 7 HZ3 0.01 0.03 0.05 -0.04 7.13 7.18 1a2kA1 TRP 7 HH2 0.01 0.04 0.04 -0.04 7.19 7.25 1a2kA1 GLU 8 H -0.65 0.14 -0.31 -0.55 8.60 7.22 1a2kA1 GLU 8 HA 0.08 0.01 0.40 -0.75 4.29 4.02 1a2kA1 GLU 8 HB2 -0.30 -0.05 0.09 -0.04 2.09 1.79 1a2kA1 GLU 8 HB3 -0.15 0.11 0.01 -0.04 1.99 1.91 1a2kA1 GLU 8 HG2 0.17 -0.02 0.08 -0.04 2.34 2.53 1a2kA1 GLU 8 HG3 0.17 -0.02 0.07 -0.04 2.34 2.52 1a2kA1 GLN 9 H -0.21 0.48 -0.22 -0.55 8.47 7.98 1a2kA1 GLN 9 HA -0.09 0.03 0.39 -0.75 4.36 3.93 1a2kA1 GLN 9 HB2 -0.13 0.09 0.10 -0.04 2.15 2.17 1a2kA1 GLN 9 HB3 -0.09 -0.05 -0.01 -0.04 2.02 1.84 1a2kA1 GLN 9 HG2 -0.09 -0.05 -0.04 -0.04 2.40 2.19 1a2kA1 GLN 9 HG3 -0.16 0.11 -0.13 -0.04 2.39 2.17 1a2kA1 GLN 9 HE21 -0.10 -0.09 -0.07 -0.04 6.97 6.66 1a2kA1 GLN 9 HE22 -0.18 0.04 -0.54 -0.04 7.69 6.97 1a2kA1 ILE 10 H -0.22 0.53 -0.06 -0.55 8.25 7.95 1a2kA1 ILE 10 HA -0.22 0.07 0.42 -0.75 4.18 3.69 1a2kA1 ILE 10 HB -0.58 0.02 0.06 -0.04 1.89 1.35 1a2kA1 ILE 10 HG12 -0.25 -0.01 -0.02 -0.04 1.49 1.16 1a2kA1 ILE 10 HG13 -0.18 0.01 -0.02 -0.04 1.21 0.97 1a2kA1 ILE 10 HG23 -1.37 -0.01 -0.11 -0.04 0.93 -0.60 1a2kA1 ILE 10 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 1a2kA1 GLY 11 H -0.36 0.63 -0.05 -0.55 8.43 8.10 1a2kA1 GLY 11 HA2 -0.32 -0.02 0.27 -0.51 4.01 3.43 1a2kA1 GLY 11 HA3 -1.02 0.09 0.21 -0.51 4.01 2.78 1a2kA1 SER 12 H -0.29 0.57 -0.14 -0.55 8.46 8.06 1a2kA1 SER 12 HA 0.12 -0.03 0.49 -0.75 4.49 4.31 1a2kA1 SER 12 HB2 -0.02 0.11 0.14 -0.04 3.95 4.13 1a2kA1 SER 12 HB3 0.05 -0.05 0.04 -0.04 3.93 3.93 1a2kA1 SER 13 H -0.06 0.52 -0.17 -0.55 8.46 8.20 1a2kA1 SER 13 HA 0.01 -0.01 0.36 -0.75 4.49 4.09 1a2kA1 SER 13 HB2 -0.02 0.05 0.11 -0.04 3.95 4.04 1a2kA1 SER 13 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 1a2kA1 PHE 14 H 0.05 0.58 -0.09 -0.55 8.34 8.33 1a2kA1 PHE 14 HA -0.03 -0.00 0.45 -0.75 4.62 4.28 1a2kA1 PHE 14 HB2 -0.15 0.01 0.04 -0.04 3.15 3.00 1a2kA1 PHE 14 HB3 -0.18 0.13 0.09 -0.04 3.06 3.06 1a2kA1 PHE 14 HD2 -0.25 0.03 -0.16 -0.04 7.28 6.86 1a2kA1 PHE 14 HE2 -1.25 0.01 -0.10 -0.04 7.38 6.01 1a2kA1 PHE 14 HZ -0.38 0.01 -0.08 -0.04 7.32 6.83 1a2kA1 ILE 15 H 0.09 0.78 -0.04 -0.55 8.25 8.54 1a2kA1 ILE 15 HA -0.09 -0.04 0.48 -0.75 4.18 3.78 1a2kA1 ILE 15 HB 0.19 0.07 0.17 -0.04 1.89 2.28 1a2kA1 ILE 15 HG12 0.30 0.24 -0.05 -0.04 1.49 1.93 1a2kA1 ILE 15 HG13 0.41 -0.06 -0.10 -0.04 1.21 1.42 1a2kA1 ILE 15 HG23 0.34 -0.02 -0.12 -0.04 0.93 1.10 1a2kA1 ILE 15 HD13 0.29 -0.03 -0.13 -0.04 0.88 0.97 1a2kA1 GLN 16 H 0.06 0.78 0.00 -0.55 8.47 8.77 1a2kA1 GLN 16 HA 0.11 -0.05 0.27 -0.75 4.36 3.94 1a2kA1 GLN 16 HB2 0.06 -0.01 0.09 -0.04 2.15 2.24 1a2kA1 GLN 16 HB3 0.04 0.09 0.15 -0.04 2.02 2.27 1a2kA1 GLN 16 HG2 0.05 -0.00 -0.22 -0.04 2.40 2.19 1a2kA1 GLN 16 HG3 0.06 -0.04 0.00 -0.04 2.39 2.37 1a2kA1 GLN 16 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1a2kA1 GLN 16 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.64 1a2kA1 HIS 17 H 0.04 0.76 -0.06 -0.55 8.41 8.60 1a2kA1 HIS 17 HA -0.08 -0.05 0.49 -0.75 4.63 4.24 1a2kA1 HIS 17 HB2 -0.08 0.02 0.12 -0.04 3.26 3.28 1a2kA1 HIS 17 HB3 -0.22 0.07 0.15 -0.04 3.20 3.15 1a2kA1 HIS 17 HD2 -0.18 0.01 -0.11 -0.04 6.97 6.65 1a2kA1 HIS 17 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65 1a2kA1 TYR 18 H -0.40 0.83 -0.04 -0.55 8.29 8.13 1a2kA1 TYR 18 HA -0.49 -0.03 0.40 -0.75 4.56 3.68 1a2kA1 TYR 18 HB2 -1.24 -0.01 0.05 -0.04 3.06 1.81 1a2kA1 TYR 18 HB3 -0.87 0.09 0.14 -0.04 2.98 2.29 1a2kA1 TYR 18 HD2 -1.11 0.01 -0.14 -0.04 7.15 5.87 1a2kA1 TYR 18 HE2 -0.06 -0.01 -0.13 -0.04 6.85 6.61 1a2kA1 TYR 19 H -0.09 0.60 -0.07 -0.55 8.29 8.17 1a2kA1 TYR 19 HA -0.18 -0.01 0.43 -0.75 4.56 4.05 1a2kA1 TYR 19 HB2 0.04 0.08 0.03 -0.04 3.06 3.17 1a2kA1 TYR 19 HB3 0.01 -0.04 0.00 -0.04 2.98 2.91 1a2kA1 TYR 19 HD2 -0.28 0.04 -0.11 -0.04 7.15 6.77 1a2kA1 TYR 19 HE2 -0.07 -0.02 -0.14 -0.04 6.85 6.58 1a2kA1 GLN 20 H -0.04 0.62 -0.13 -0.55 8.47 8.37 1a2kA1 GLN 20 HA 0.01 -0.00 0.23 -0.75 4.36 3.84 1a2kA1 LEU 21 H -0.31 0.60 -0.09 -0.55 8.37 8.02 1a2kA1 LEU 21 HA -0.17 -0.05 0.40 -0.75 4.35 3.77 1a2kA1 LEU 21 HB2 -0.55 0.26 0.18 -0.04 1.64 1.49 1a2kA1 LEU 21 HB3 -0.36 0.00 0.09 -0.04 1.64 1.33 1a2kA1 LEU 21 HG -0.19 -0.04 -0.16 -0.04 1.64 1.21 1a2kA1 LEU 21 HD13 -0.14 -0.02 0.01 -0.04 0.93 0.74 1a2kA1 LEU 21 HD23 -0.28 0.01 -0.03 -0.04 0.89 0.56 1a2kA1 PHE 22 H -0.28 0.83 -0.04 -0.55 8.34 8.29 1a2kA1 PHE 22 HA -0.21 -0.09 0.07 -0.75 4.62 3.63 1a2kA1 PHE 22 HB2 -0.83 0.08 0.01 -0.04 3.15 2.38 1a2kA1 PHE 22 HB3 -0.25 0.00 -0.02 -0.04 3.06 2.76 1a2kA1 PHE 22 HD2 -0.16 0.01 -0.22 -0.04 7.28 6.87 1a2kA1 PHE 22 HE2 0.16 -0.03 -0.10 -0.04 7.38 7.37 1a2kA1 PHE 22 HZ 0.04 -0.00 -0.08 -0.04 7.32 7.24 1a2kA1 ASP 23 H 0.11 0.67 -0.12 -0.55 8.40 8.50 1a2kA1 ASP 23 HA 0.17 0.05 0.68 -0.75 4.63 4.77 1a2kA1 ASP 23 HB2 0.09 0.04 0.07 -0.04 2.71 2.87 1a2kA1 ASP 23 HB3 0.09 0.07 0.23 -0.04 2.70 3.05 1a2kA1 ASN 24 H -0.04 0.49 -0.04 -0.55 8.53 8.40 1a2kA1 ASN 24 HA -0.01 0.18 1.14 -0.75 4.76 5.32 1a2kA1 ASN 24 HB2 -0.05 0.02 0.05 -0.04 2.88 2.86 1a2kA1 ASN 24 HB3 -0.03 -0.10 -0.02 -0.04 2.79 2.61 1a2kA1 ASN 24 HD21 -0.00 -0.12 -0.02 -0.04 7.03 6.84 1a2kA1 ASN 24 HD22 -0.03 0.10 -0.09 -0.04 7.74 7.68 1a2kA1 ASP 25 H -0.10 0.65 0.09 -0.55 8.40 8.49 1a2kA1 ASP 25 HA -0.09 0.09 0.36 -0.75 4.63 4.24 1a2kA1 ASP 25 HB2 -0.06 0.16 -0.11 -0.04 2.71 2.66 1a2kA1 ASP 25 HB3 -0.08 -0.06 0.15 -0.04 2.70 2.67 1a2kA1 ARG 26 H -0.21 0.29 0.02 -0.55 8.46 8.01 1a2kA1 ARG 26 HA -0.31 0.07 -0.03 -0.75 4.34 3.32 1a2kA1 ARG 26 HB2 -0.84 -0.08 0.05 -0.04 1.90 0.98 1a2kA1 ARG 26 HB3 -0.76 0.26 0.08 -0.04 1.80 1.34 1a2kA1 ARG 26 HG2 -0.30 -0.07 0.03 -0.04 1.67 1.29 1a2kA1 ARG 26 HG3 -0.42 0.00 -0.33 -0.04 1.67 0.89 1a2kA1 ARG 26 HD2 -0.77 -0.08 -0.01 -0.04 3.22 2.32 1a2kA1 ARG 26 HD3 -0.37 0.05 -0.00 -0.04 3.22 2.86 1a2kA1 THR 27 H -0.15 0.13 -0.35 -0.55 8.28 7.36 1a2kA1 THR 27 HA -0.12 0.12 0.43 -0.75 4.39 4.06 1a2kA1 THR 27 HB -0.08 -0.01 0.11 -0.04 4.32 4.30 1a2kA1 THR 27 HG23 -0.12 0.01 0.01 -0.04 1.22 1.08 1a2kA1 GLN 28 H -0.11 0.53 -0.18 -0.55 8.47 8.17 1a2kA1 GLN 28 HA -0.03 0.12 0.76 -0.75 4.36 4.45 1a2kA1 GLN 28 HB2 -0.07 0.24 0.14 -0.04 2.15 2.41 1a2kA1 GLN 28 HB3 -0.04 -0.04 0.20 -0.04 2.02 2.10 1a2kA1 GLN 28 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.35 1a2kA1 GLN 28 HG3 -0.04 -0.02 -0.13 -0.04 2.39 2.16 1a2kA1 GLN 28 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.91 1a2kA1 GLN 28 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.56 1a2kA1 LEU 29 H -0.05 0.29 -0.41 -0.55 8.37 7.66 1a2kA1 LEU 29 HA -0.03 0.15 0.51 -0.75 4.35 4.22 1a2kA1 LEU 29 HB2 -0.08 0.35 0.01 -0.04 1.64 1.87 1a2kA1 LEU 29 HB3 0.16 -0.03 -0.09 -0.04 1.64 1.64 1a2kA1 LEU 29 HG 0.15 -0.06 -0.03 -0.04 1.64 1.67 1a2kA1 LEU 29 HD13 -0.28 -0.00 -0.05 -0.04 0.93 0.55 1a2kA1 LEU 29 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.54 1a2kA1 GLY 30 H 0.04 0.16 -0.26 -0.55 8.43 7.83 1a2kA1 GLY 30 HA2 0.20 0.05 0.33 -0.51 4.01 4.08 1a2kA1 GLY 30 HA3 0.07 0.07 0.28 -0.51 4.01 3.92 1a2kA1 ALA 31 H 0.05 0.15 -0.20 -0.55 8.40 7.85 1a2kA1 ALA 31 HA 0.05 0.05 0.15 -0.75 4.34 3.84 1a2kA1 ALA 31 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1a2kA1 ILE 32 H 0.02 0.18 -0.29 -0.55 8.25 7.61 1a2kA1 ILE 32 HA 0.06 0.12 0.66 -0.75 4.18 4.26 1a2kA1 ILE 32 HB 0.16 -0.08 0.10 -0.04 1.89 2.02 1a2kA1 ILE 32 HG12 -0.26 0.31 0.02 -0.04 1.49 1.52 1a2kA1 ILE 32 HG13 -1.07 0.01 -0.42 -0.04 1.21 -0.32 1a2kA1 ILE 32 HG23 0.05 -0.00 -0.04 -0.04 0.93 0.89 1a2kA1 ILE 32 HD13 -0.07 -0.04 -0.07 -0.04 0.88 0.66 1a2kA1 TYR 33 H 0.13 0.56 -0.00 -0.55 8.29 8.42 1a2kA1 TYR 33 HA 0.12 0.24 1.15 -0.75 4.56 5.31 1a2kA1 TYR 33 HB2 0.08 0.02 0.13 -0.04 3.06 3.26 1a2kA1 TYR 33 HB3 0.10 -0.07 0.13 -0.04 2.98 3.09 1a2kA1 TYR 33 HD2 0.13 0.08 -0.07 -0.04 7.15 7.25 1a2kA1 TYR 33 HE2 0.23 -0.01 -0.17 -0.04 6.85 6.86 1a2kA1 ILE 34 H 0.20 0.17 0.17 -0.55 8.25 8.24 1a2kA1 ILE 34 HA 0.10 0.36 1.01 -0.75 4.18 4.90 1a2kA1 ILE 34 HB 0.06 -0.23 0.27 -0.04 1.89 1.94 1a2kA1 ILE 34 HG12 0.10 0.15 -0.00 -0.04 1.49 1.70 1a2kA1 ILE 34 HG13 0.08 -0.28 -0.03 -0.04 1.21 0.94 1a2kA1 ILE 34 HG23 0.05 0.05 -0.08 -0.04 0.93 0.92 1a2kA1 ILE 34 HD13 0.04 0.03 -0.02 -0.04 0.88 0.89 1a2kA1 ASP 35 H 0.05 0.21 0.21 -0.55 8.40 8.33 1a2kA1 ASP 35 HA 0.05 -0.02 0.56 -0.75 4.63 4.47 1a2kA1 ASP 35 HB2 0.03 0.02 0.18 -0.04 2.71 2.90 1a2kA1 ASP 35 HB3 0.03 0.08 0.12 -0.04 2.70 2.89 1a2kA1 ALA 36 H 0.05 -0.00 0.00 -0.55 8.40 7.91 1a2kA1 ALA 36 HA 0.04 0.20 0.64 -0.75 4.34 4.46 1a2kA1 ALA 36 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 1a2kA1 SER 37 H 0.09 0.01 -0.40 -0.55 8.46 7.61 1a2kA1 SER 37 HA 0.12 0.38 0.61 -0.75 4.49 4.84 1a2kA1 SER 37 HB2 0.12 -0.07 0.07 -0.04 3.95 4.03 1a2kA1 SER 37 HB3 0.24 0.08 -0.05 -0.04 3.93 4.16 1a2kA1 CYS 38 H 0.09 0.56 0.44 -0.55 8.50 9.05 1a2kA1 CYS 38 HA 0.07 0.26 1.16 -0.75 4.58 5.31 1a2kA1 CYS 38 HB2 0.07 -0.11 0.15 -0.04 2.97 3.03 1a2kA1 CYS 38 HB3 0.06 0.02 0.08 -0.04 2.97 3.08 1a2kA1 LEU 39 H 0.11 0.72 0.34 -0.55 8.37 8.99 1a2kA1 LEU 39 HA 0.14 0.31 1.11 -0.75 4.35 5.15 1a2kA1 LEU 39 HB2 0.01 -0.02 -0.10 -0.04 1.64 1.49 1a2kA1 LEU 39 HB3 0.12 -0.03 0.05 -0.04 1.64 1.74 1a2kA1 LEU 39 HG 0.33 -0.03 -0.48 -0.04 1.64 1.43 1a2kA1 LEU 39 HD13 0.40 0.03 -0.20 -0.04 0.93 1.11 1a2kA1 LEU 39 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.67 1a2kA1 THR 40 H 0.16 0.68 0.33 -0.55 8.28 8.90 1a2kA1 THR 40 HA 0.22 0.38 0.80 -0.75 4.39 5.04 1a2kA1 THR 40 HB 0.08 -0.07 0.19 -0.04 4.32 4.48 1a2kA1 THR 40 HG23 0.08 -0.02 -0.28 -0.04 1.22 0.96 1a2kA1 TRP 41 H 0.47 0.67 0.04 -0.55 7.97 8.60 1a2kA1 TRP 41 HA 0.27 0.07 0.95 -0.75 4.62 5.15 1a2kA1 TRP 41 HB2 0.12 -0.03 -0.06 -0.04 3.23 3.23 1a2kA1 TRP 41 HB3 0.19 0.05 0.13 -0.04 3.23 3.56 1a2kA1 TRP 41 HD1 0.16 0.01 -0.12 -0.04 7.22 7.22 1a2kA1 TRP 41 HE1 0.16 0.01 -0.09 -0.04 10.20 10.23 1a2kA1 TRP 41 HE3 0.10 -0.03 -0.10 -0.04 7.59 7.52 1a2kA1 TRP 41 HZ2 -0.04 0.02 -0.10 -0.04 7.44 7.27 1a2kA1 TRP 41 HZ3 -0.20 -0.01 -0.11 -0.04 7.13 6.77 1a2kA1 TRP 41 HH2 -0.65 0.01 -0.11 -0.04 7.19 6.39 1a2kA1 GLU 42 H -0.12 0.68 0.27 -0.55 8.60 8.89 1a2kA1 GLU 42 HA -0.10 0.03 0.47 -0.75 4.29 3.93 1a2kA1 GLU 42 HB2 0.03 0.04 -0.33 -0.04 2.09 1.78 1a2kA1 GLU 42 HB3 0.07 0.02 0.31 -0.04 1.99 2.35 1a2kA1 GLU 42 HG2 -0.23 -0.06 0.05 -0.04 2.34 2.06 1a2kA1 GLU 42 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1a2kA1 GLY 43 H 0.04 0.10 -0.15 -0.55 8.43 7.87 1a2kA1 GLY 43 HA2 0.05 -0.03 0.29 -0.51 4.01 3.80 1a2kA1 GLY 43 HA3 0.05 0.12 0.51 -0.51 4.01 4.18 1a2kA1 GLN 44 H 0.22 0.50 -0.52 -0.55 8.47 8.11 1a2kA1 GLN 44 HA 0.06 0.05 0.64 -0.75 4.36 4.35 1a2kA1 GLN 44 HB2 0.45 0.03 0.10 -0.04 2.15 2.70 1a2kA1 GLN 44 HB3 0.16 0.02 -0.05 -0.04 2.02 2.11 1a2kA1 GLN 44 HG2 0.11 -0.04 -0.01 -0.04 2.40 2.42 1a2kA1 GLN 44 HG3 0.20 0.17 0.05 -0.04 2.39 2.77 1a2kA1 GLN 44 HE21 0.13 -0.01 0.01 -0.04 6.97 7.05 1a2kA1 GLN 44 HE22 0.10 -0.02 0.01 -0.04 7.69 7.74 1a2kA1 GLN 45 H -0.05 0.12 0.18 -0.55 8.47 8.17 1a2kA1 GLN 45 HA 0.11 0.36 1.02 -0.75 4.36 5.09 1a2kA1 GLN 45 HB2 -0.04 -0.03 0.17 -0.04 2.15 2.22 1a2kA1 GLN 45 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.02 1a2kA1 GLN 45 HG2 0.04 0.00 -0.06 -0.04 2.40 2.34 1a2kA1 GLN 45 HG3 0.06 -0.03 -0.17 -0.04 2.39 2.20 1a2kA1 GLN 45 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 1a2kA1 GLN 45 HE22 0.00 0.02 0.06 -0.04 7.69 7.73 1a2kA1 PHE 46 H 0.18 0.76 0.44 -0.55 8.34 9.17 1a2kA1 PHE 46 HA 0.01 0.11 0.65 -0.75 4.62 4.63 1a2kA1 PHE 46 HB2 0.01 -0.00 0.09 -0.04 3.15 3.21 1a2kA1 PHE 46 HB3 -0.03 -0.07 -0.15 -0.04 3.06 2.77 1a2kA1 PHE 46 HD2 0.03 -0.00 -0.16 -0.04 7.28 7.11 1a2kA1 PHE 46 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 1a2kA1 PHE 46 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.24 1a2kA1 GLN 47 H 0.08 0.19 0.11 -0.55 8.47 8.30 1a2kA1 GLN 47 HA 0.06 0.31 1.18 -0.75 4.36 5.15 1a2kA1 GLN 47 HB2 0.02 -0.06 0.02 -0.04 2.15 2.08 1a2kA1 GLN 47 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 1a2kA1 GLN 47 HG2 0.04 0.18 0.09 -0.04 2.40 2.68 1a2kA1 GLN 47 HG3 0.03 -0.06 -0.08 -0.04 2.39 2.23 1a2kA1 GLN 47 HE21 0.02 -0.07 -0.00 -0.04 6.97 6.89 1a2kA1 GLN 47 HE22 0.04 0.16 -0.07 -0.04 7.69 7.77 1a2kA1 GLY 48 H 0.04 0.86 0.18 -0.55 8.43 8.96 1a2kA1 GLY 48 HA2 0.05 0.05 0.44 -0.51 4.01 4.05 1a2kA1 GLY 48 HA3 0.04 0.08 0.56 -0.51 4.01 4.18 1a2kA1 LYS 49 H 0.07 0.44 0.09 -0.55 8.42 8.46 1a2kA1 LYS 49 HA 0.07 0.04 0.26 -0.75 4.32 3.94 1a2kA1 LYS 49 HB2 0.09 0.06 -0.12 -0.04 1.87 1.85 1a2kA1 LYS 49 HB3 0.05 -0.13 0.05 -0.04 1.79 1.73 1a2kA1 LYS 49 HG2 0.06 -0.06 -0.11 -0.04 1.46 1.31 1a2kA1 LYS 49 HG3 0.12 0.01 0.04 -0.04 1.46 1.59 1a2kA1 LYS 49 HD2 0.11 0.56 0.02 -0.04 1.69 2.34 1a2kA1 LYS 49 HD3 0.07 -0.15 -0.06 -0.04 1.68 1.50 1a2kA1 LYS 49 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.88 1a2kA1 LYS 49 HE3 0.05 -0.11 -0.12 -0.04 2.99 2.77 1a2kA1 ALA 50 H 0.02 0.10 -0.10 -0.55 8.40 7.88 1a2kA1 ALA 50 HA -0.00 0.06 0.37 -0.75 4.34 4.01 1a2kA1 ALA 50 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1a2kA1 ALA 51 H 0.03 0.23 -0.13 -0.55 8.40 7.98 1a2kA1 ALA 51 HA 0.04 0.05 0.48 -0.75 4.34 4.16 1a2kA1 ALA 51 HB3 0.15 0.04 0.07 -0.04 1.41 1.63 1a2kA1 ILE 52 H -0.04 0.55 -0.26 -0.55 8.25 7.95 1a2kA1 ILE 52 HA -0.26 -0.01 0.32 -0.75 4.18 3.47 1a2kA1 ILE 52 HB -0.26 0.11 -0.09 -0.04 1.89 1.61 1a2kA1 ILE 52 HG12 -0.07 -0.05 -0.21 -0.04 1.49 1.12 1a2kA1 ILE 52 HG13 -0.05 0.12 -0.32 -0.04 1.21 0.92 1a2kA1 ILE 52 HG23 -0.60 -0.01 -0.19 -0.04 0.93 0.09 1a2kA1 ILE 52 HD13 -0.24 0.01 -0.36 -0.04 0.88 0.25 1a2kA1 VAL 53 H -0.08 0.58 -0.12 -0.55 8.24 8.08 1a2kA1 VAL 53 HA -0.12 0.03 0.17 -0.75 4.13 3.46 1a2kA1 VAL 53 HB -0.05 0.06 0.09 -0.04 2.12 2.18 1a2kA1 VAL 53 HG13 -0.07 0.00 -0.04 -0.04 0.97 0.83 1a2kA1 VAL 53 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 1a2kA1 GLU 54 H -0.10 0.49 -0.18 -0.55 8.60 8.26 1a2kA1 GLU 54 HA -0.12 -0.01 0.39 -0.75 4.29 3.80 1a2kA1 GLU 54 HB2 -0.05 0.05 0.15 -0.04 2.09 2.20 1a2kA1 GLU 54 HB3 -0.06 0.14 0.18 -0.04 1.99 2.20 1a2kA1 GLU 54 HG2 -0.07 0.01 -0.17 -0.04 2.34 2.07 1a2kA1 GLU 54 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 1a2kA1 LYS 55 H -0.36 0.52 -0.09 -0.55 8.42 7.94 1a2kA1 LYS 55 HA -0.37 0.02 0.42 -0.75 4.32 3.63 1a2kA1 LYS 55 HB2 -1.47 -0.02 0.08 -0.04 1.87 0.42 1a2kA1 LYS 55 HB3 -1.03 0.05 0.15 -0.04 1.79 0.92 1a2kA1 LYS 55 HG2 -1.19 -0.02 -0.04 -0.04 1.46 0.17 1a2kA1 LYS 55 HG3 -0.88 0.00 -0.15 -0.04 1.46 0.39 1a2kA1 LYS 55 HD2 -0.41 -0.01 -0.04 -0.04 1.69 1.18 1a2kA1 LYS 55 HD3 -0.28 -0.01 0.01 -0.04 1.68 1.36 1a2kA1 LYS 55 HE2 0.15 0.01 -0.03 -0.04 2.99 3.08 1a2kA1 LYS 55 HE3 -0.14 -0.02 -0.06 -0.04 2.99 2.73 1a2kA1 LEU 56 H -0.44 0.52 -0.05 -0.55 8.37 7.86 1a2kA1 LEU 56 HA -0.61 -0.05 0.16 -0.75 4.35 3.09 1a2kA1 LEU 56 HB2 -0.27 0.09 0.04 -0.04 1.64 1.45 1a2kA1 LEU 56 HB3 -0.38 -0.05 0.02 -0.04 1.64 1.19 1a2kA1 LEU 56 HG -0.33 0.34 0.06 -0.04 1.64 1.67 1a2kA1 LEU 56 HD13 0.10 -0.03 -0.13 -0.04 0.93 0.83 1a2kA1 LEU 56 HD23 -0.58 -0.04 -0.08 -0.04 0.89 0.14 1a2kA1 SER 57 H -0.26 0.67 -0.17 -0.55 8.46 8.16 1a2kA1 SER 57 HA -0.26 -0.02 0.47 -0.75 4.49 3.93 1a2kA1 SER 57 HB2 -0.16 0.05 0.04 -0.04 3.95 3.85 1a2kA1 SER 57 HB3 -0.15 -0.10 0.05 -0.04 3.93 3.69 1a2kA1 SER 58 H -0.25 0.50 -0.10 -0.55 8.46 8.07 1a2kA1 SER 58 HA -0.16 0.00 0.56 -0.75 4.49 4.13 1a2kA1 SER 58 HB2 -0.12 -0.14 0.07 -0.04 3.95 3.72 1a2kA1 SER 58 HB3 -0.16 0.16 0.14 -0.04 3.93 4.03 1a2kA1 LEU 59 H -0.38 0.29 -0.24 -0.55 8.37 7.49 1a2kA1 LEU 59 HA -0.28 -0.01 0.43 -0.75 4.35 3.74 1a2kA1 LEU 59 HB2 -0.78 0.09 0.05 -0.04 1.64 0.95 1a2kA1 LEU 59 HB3 -0.74 -0.08 -0.06 -0.04 1.64 0.71 1a2kA1 LEU 59 HG -0.52 0.17 -0.06 -0.04 1.64 1.19 1a2kA1 LEU 59 HD13 -0.39 -0.01 -0.05 -0.04 0.93 0.44 1a2kA1 LEU 59 HD23 -0.20 -0.03 -0.06 -0.04 0.89 0.55 1a2kA1 PRO 60 HA -0.17 0.18 0.54 -0.51 4.44 4.49 1a2kA1 PRO 60 HB2 -0.02 -0.06 0.19 -0.04 2.28 2.34 1a2kA1 PRO 60 HB3 -0.07 0.07 0.12 -0.04 2.02 2.10 1a2kA1 PRO 60 HG2 0.01 -0.04 0.15 -0.04 2.03 2.10 1a2kA1 PRO 60 HG3 -0.02 -0.00 0.11 -0.04 2.03 2.08 1a2kA1 PRO 60 HD2 -0.08 -0.00 0.14 -0.04 3.68 3.70 1a2kA1 PRO 60 HD3 -0.12 0.18 0.23 -0.04 3.65 3.90 1a2kA1 PHE 61 H -0.35 0.74 0.17 -0.55 8.34 8.36 1a2kA1 PHE 61 HA 0.01 0.04 0.60 -0.75 4.62 4.52 1a2kA1 PHE 61 HB2 0.03 -0.03 0.14 -0.04 3.15 3.25 1a2kA1 PHE 61 HB3 0.04 0.01 0.10 -0.04 3.06 3.16 1a2kA1 PHE 61 HD2 0.05 0.01 -0.31 -0.04 7.28 6.99 1a2kA1 PHE 61 HE2 0.14 0.01 -0.13 -0.04 7.38 7.35 1a2kA1 PHE 61 HZ 0.36 -0.02 -0.11 -0.04 7.32 7.52 1a2kA1 GLN 62 H 0.16 0.03 0.21 -0.55 8.47 8.32 1a2kA1 GLN 62 HA 0.07 0.25 0.87 -0.75 4.36 4.79 1a2kA1 GLN 62 HB2 0.05 -0.02 0.05 -0.04 2.15 2.19 1a2kA1 GLN 62 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 1a2kA1 GLN 62 HG2 0.05 -0.03 -0.10 -0.04 2.40 2.27 1a2kA1 GLN 62 HG3 0.05 -0.03 0.06 -0.04 2.39 2.42 1a2kA1 GLN 62 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1a2kA1 GLN 62 HE22 0.01 0.02 -0.08 -0.04 7.69 7.60 1a2kA1 LYS 63 H 0.12 0.00 0.22 -0.55 8.42 8.21 1a2kA1 LYS 63 HA 0.06 0.28 0.76 -0.75 4.32 4.66 1a2kA1 LYS 63 HB2 0.01 0.11 0.17 -0.04 1.87 2.12 1a2kA1 LYS 63 HB3 0.02 0.03 -0.13 -0.04 1.79 1.68 1a2kA1 LYS 63 HG2 0.01 -0.21 0.12 -0.04 1.46 1.33 1a2kA1 LYS 63 HG3 -0.02 0.09 -0.11 -0.04 1.46 1.37 1a2kA1 LYS 63 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.67 1a2kA1 LYS 63 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1a2kA1 LYS 63 HE2 0.01 -0.11 -0.07 -0.04 2.99 2.78 1a2kA1 LYS 63 HE3 -0.01 0.23 -0.05 -0.04 2.99 3.13 1a2kA1 ILE 64 H -0.00 0.47 0.27 -0.55 8.25 8.43 1a2kA1 ILE 64 HA -0.22 0.24 0.56 -0.75 4.18 4.00 1a2kA1 ILE 64 HB -0.90 0.02 -0.07 -0.04 1.89 0.91 1a2kA1 ILE 64 HG12 -0.24 -0.01 -0.24 -0.04 1.49 0.97 1a2kA1 ILE 64 HG13 -0.41 -0.06 -0.13 -0.04 1.21 0.57 1a2kA1 ILE 64 HG23 0.21 0.00 -0.15 -0.04 0.93 0.96 1a2kA1 ILE 64 HD13 -0.47 -0.01 -0.13 -0.04 0.88 0.23 1a2kA1 GLN 65 H -0.20 0.27 0.18 -0.55 8.47 8.17 1a2kA1 GLN 65 HA 0.05 0.15 0.75 -0.75 4.36 4.55 1a2kA1 GLN 65 HB2 -0.03 0.04 -0.17 -0.04 2.15 1.94 1a2kA1 GLN 65 HB3 -0.06 -0.04 0.08 -0.04 2.02 1.96 1a2kA1 GLN 65 HG2 0.01 0.02 -0.08 -0.04 2.40 2.30 1a2kA1 GLN 65 HG3 0.02 0.05 0.10 -0.04 2.39 2.52 1a2kA1 GLN 65 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.86 1a2kA1 GLN 65 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 1a2kA1 HIS 66 H 0.17 0.23 0.14 -0.55 8.41 8.40 1a2kA1 HIS 66 HA -0.05 0.25 1.18 -0.75 4.63 5.26 1a2kA1 HIS 66 HB2 -0.13 -0.03 -0.05 -0.04 3.26 3.01 1a2kA1 HIS 66 HB3 -0.24 0.02 -0.16 -0.04 3.20 2.78 1a2kA1 HIS 66 HD2 -1.33 -0.02 -0.21 -0.04 6.97 5.37 1a2kA1 HIS 66 HE1 -0.12 0.06 -0.24 -0.04 7.75 7.40 1a2kA1 SER 67 H 0.12 0.73 0.36 -0.55 8.46 9.12 1a2kA1 SER 67 HA 0.04 0.15 0.89 -0.75 4.49 4.82 1a2kA1 SER 67 HB2 0.03 0.03 0.07 -0.04 3.95 4.03 1a2kA1 SER 67 HB3 0.03 -0.00 -0.21 -0.04 3.93 3.70 1a2kA1 ILE 68 H 0.03 0.17 0.12 -0.55 8.25 8.02 1a2kA1 ILE 68 HA -0.01 0.12 0.91 -0.75 4.18 4.44 1a2kA1 ILE 68 HB 0.03 0.02 -0.02 -0.04 1.89 1.88 1a2kA1 ILE 68 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.41 1a2kA1 ILE 68 HG13 0.09 0.01 -0.10 -0.04 1.21 1.17 1a2kA1 ILE 68 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 1a2kA1 ILE 68 HD13 -0.11 0.01 -0.23 -0.04 0.88 0.51 1a2kA1 THR 69 H -0.08 0.60 0.56 -0.55 8.28 8.81 1a2kA1 THR 69 HA -0.02 0.13 0.74 -0.75 4.39 4.49 1a2kA1 THR 69 HB -0.08 0.06 0.01 -0.04 4.32 4.28 1a2kA1 THR 69 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1a2kA1 ALA 70 H -0.06 0.47 0.39 -0.55 8.40 8.65 1a2kA1 ALA 70 HA -0.02 0.14 0.56 -0.75 4.34 4.27 1a2kA1 ALA 70 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.36 1a2kA1 GLN 71 H -0.03 0.28 0.07 -0.55 8.47 8.24 1a2kA1 GLN 71 HA -0.05 0.34 0.91 -0.75 4.36 4.80 1a2kA1 GLN 71 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 1a2kA1 GLN 71 HB3 0.07 0.02 -0.08 -0.04 2.02 1.99 1a2kA1 GLN 71 HG2 0.05 -0.01 -0.07 -0.04 2.40 2.33 1a2kA1 GLN 71 HG3 0.02 0.01 0.12 -0.04 2.39 2.49 1a2kA1 GLN 71 HE21 0.14 0.01 -0.01 -0.04 6.97 7.06 1a2kA1 GLN 71 HE22 0.10 0.02 -0.06 -0.04 7.69 7.70 1a2kA1 ASP 72 H -0.13 0.64 0.28 -0.55 8.40 8.64 1a2kA1 ASP 72 HA -0.17 0.15 0.93 -0.75 4.63 4.79 1a2kA1 ASP 72 HB2 -0.06 -0.02 0.16 -0.04 2.71 2.75 1a2kA1 ASP 72 HB3 -0.03 0.04 0.08 -0.04 2.70 2.74 1a2kA1 HIS 73 H -0.02 0.21 0.14 -0.55 8.41 8.19 1a2kA1 HIS 73 HA 0.08 0.32 1.13 -0.75 4.63 5.40 1a2kA1 HIS 73 HB2 0.23 -0.07 -0.02 -0.04 3.26 3.37 1a2kA1 HIS 73 HB3 0.19 0.01 -0.14 -0.04 3.20 3.21 1a2kA1 HIS 73 HD2 0.05 0.04 -0.02 -0.04 6.97 7.00 1a2kA1 HIS 73 HE1 0.13 0.02 -0.23 -0.04 7.75 7.63 1a2kA1 GLN 74 H 0.06 0.71 0.33 -0.55 8.47 9.02 1a2kA1 GLN 74 HA -0.28 0.18 0.73 -0.75 4.36 4.23 1a2kA1 GLN 74 HB2 -0.09 -0.05 0.02 -0.04 2.15 1.99 1a2kA1 GLN 74 HB3 -0.23 0.14 0.09 -0.04 2.02 1.97 1a2kA1 GLN 74 HG2 -0.08 0.01 0.08 -0.04 2.40 2.37 1a2kA1 GLN 74 HG3 -0.01 -0.00 -0.27 -0.04 2.39 2.07 1a2kA1 GLN 74 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.85 1a2kA1 GLN 74 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1a2kA1 PRO 75 HA -0.24 0.25 0.89 -0.51 4.44 4.83 1a2kA1 PRO 75 HB2 -0.42 0.10 0.03 -0.04 2.28 1.96 1a2kA1 PRO 75 HB3 -0.62 -0.06 0.11 -0.04 2.02 1.41 1a2kA1 PRO 75 HG2 -0.83 0.06 0.11 -0.04 2.03 1.34 1a2kA1 PRO 75 HG3 -2.83 -0.01 0.10 -0.04 2.03 -0.76 1a2kA1 PRO 75 HD2 -0.66 0.13 0.27 -0.04 3.68 3.38 1a2kA1 PRO 75 HD3 -1.84 0.11 0.19 -0.04 3.65 2.06 1a2kA1 THR 76 H -0.07 0.69 0.33 -0.55 8.28 8.68 1a2kA1 THR 76 HA -0.09 0.27 0.91 -0.75 4.39 4.72 1a2kA1 THR 76 HB -0.03 0.05 0.08 -0.04 4.32 4.38 1a2kA1 THR 76 HG23 -0.03 0.05 -0.17 -0.04 1.22 1.03 1a2kA1 PRO 77 HA -0.04 0.13 0.25 -0.51 4.44 4.28 1a2kA1 PRO 77 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 1a2kA1 PRO 77 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1a2kA1 PRO 77 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 1a2kA1 PRO 77 HG3 -0.04 0.08 0.10 -0.04 2.03 2.13 1a2kA1 PRO 77 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1a2kA1 PRO 77 HD3 -0.06 0.21 0.25 -0.04 3.65 4.01 1a2kA1 ASP 78 H -0.00 0.08 -0.19 -0.55 8.40 7.74 1a2kA1 ASP 78 HA 0.01 0.21 0.71 -0.75 4.63 4.80 1a2kA1 ASP 78 HB2 0.01 -0.05 0.01 -0.04 2.71 2.64 1a2kA1 ASP 78 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 1a2kA1 SER 79 H 0.01 0.43 -0.34 -0.55 8.46 8.02 1a2kA1 SER 79 HA 0.07 0.08 0.31 -0.75 4.49 4.20 1a2kA1 SER 79 HB2 0.05 0.14 -0.10 -0.04 3.95 4.00 1a2kA1 SER 79 HB3 0.11 -0.06 0.17 -0.04 3.93 4.12 1a2kA1 CYS 80 H 0.05 -0.05 -0.09 -0.55 8.50 7.86 1a2kA1 CYS 80 HA 0.26 0.23 0.93 -0.75 4.58 5.24 1a2kA1 CYS 80 HB2 0.04 -0.15 -0.00 -0.04 2.97 2.82 1a2kA1 CYS 80 HB3 0.08 0.08 0.06 -0.04 2.97 3.14 1a2kA1 ILE 81 H 0.11 0.48 0.27 -0.55 8.25 8.56 1a2kA1 ILE 81 HA -0.04 0.28 1.01 -0.75 4.18 4.67 1a2kA1 ILE 81 HB -0.25 -0.05 0.14 -0.04 1.89 1.69 1a2kA1 ILE 81 HG12 -0.04 -0.07 -0.03 -0.04 1.49 1.31 1a2kA1 ILE 81 HG13 -0.13 0.02 -0.29 -0.04 1.21 0.76 1a2kA1 ILE 81 HG23 -0.07 -0.00 -0.15 -0.04 0.93 0.66 1a2kA1 ILE 81 HD13 -1.11 -0.01 -0.09 -0.04 0.88 -0.36 1a2kA1 ILE 82 H -0.03 0.74 0.22 -0.55 8.25 8.63 1a2kA1 ILE 82 HA 0.03 0.23 1.08 -0.75 4.18 4.77 1a2kA1 ILE 82 HB -0.01 -0.08 -0.01 -0.04 1.89 1.75 1a2kA1 ILE 82 HG12 0.00 -0.00 -0.08 -0.04 1.49 1.37 1a2kA1 ILE 82 HG13 0.02 0.14 0.11 -0.04 1.21 1.43 1a2kA1 ILE 82 HG23 -0.03 0.02 -0.04 -0.04 0.93 0.83 1a2kA1 ILE 82 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1a2kA1 SER 83 H 0.12 0.78 0.36 -0.55 8.46 9.17 1a2kA1 SER 83 HA 0.22 0.34 1.07 -0.75 4.49 5.36 1a2kA1 SER 83 HB2 0.31 -0.04 0.12 -0.04 3.95 4.30 1a2kA1 SER 83 HB3 0.43 0.02 -0.04 -0.04 3.93 4.30 1a2kA1 MET 84 H 0.01 0.72 0.33 -0.55 8.47 8.99 1a2kA1 MET 84 HA 0.03 0.25 1.16 -0.75 4.52 5.21 1a2kA1 MET 84 HB2 -0.02 -0.00 -0.03 -0.04 2.15 2.06 1a2kA1 MET 84 HB3 -0.02 -0.06 0.11 -0.04 2.03 2.03 1a2kA1 MET 84 HG2 -0.03 0.02 -0.25 -0.04 2.63 2.33 1a2kA1 MET 84 HG3 -0.07 0.03 0.03 -0.04 2.56 2.51 1a2kA1 MET 84 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 1a2kA1 VAL 85 H 0.05 0.74 0.39 -0.55 8.24 8.87 1a2kA1 VAL 85 HA 0.03 0.27 1.11 -0.75 4.13 4.78 1a2kA1 VAL 85 HB 0.27 0.04 0.21 -0.04 2.12 2.59 1a2kA1 VAL 85 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 1a2kA1 VAL 85 HG23 0.39 -0.01 -0.11 -0.04 0.95 1.17 1a2kA1 VAL 86 H -0.09 0.68 0.42 -0.55 8.24 8.69 1a2kA1 VAL 86 HA -0.29 0.32 1.06 -0.75 4.13 4.46 1a2kA1 VAL 86 HB -0.08 0.01 0.05 -0.04 2.12 2.05 1a2kA1 VAL 86 HG13 -0.07 -0.02 0.07 -0.04 0.97 0.90 1a2kA1 VAL 86 HG23 -0.13 0.02 0.08 -0.04 0.95 0.88 1a2kA1 GLY 87 H -0.62 0.54 0.32 -0.55 8.43 8.13 1a2kA1 GLY 87 HA2 -0.15 -0.00 0.62 -0.51 4.01 3.97 1a2kA1 GLY 87 HA3 -0.26 0.13 0.56 -0.51 4.01 3.93 1a2kA1 GLN 88 H 0.14 0.60 0.38 -0.55 8.47 9.04 1a2kA1 GLN 88 HA 0.16 0.27 1.17 -0.75 4.36 5.20 1a2kA1 GLN 88 HB2 0.04 -0.05 -0.02 -0.04 2.15 2.08 1a2kA1 GLN 88 HB3 0.03 0.06 -0.10 -0.04 2.02 1.97 1a2kA1 GLN 88 HG2 0.02 0.02 -0.26 -0.04 2.40 2.13 1a2kA1 GLN 88 HG3 -0.00 -0.05 -0.38 -0.04 2.39 1.92 1a2kA1 GLN 88 HE21 -0.00 -0.00 -0.09 -0.04 6.97 6.84 1a2kA1 GLN 88 HE22 0.00 -0.00 -0.16 -0.04 7.69 7.49 1a2kA1 LEU 89 H 0.06 0.55 0.39 -0.55 8.37 8.82 1a2kA1 LEU 89 HA -0.17 0.30 1.10 -0.75 4.35 4.83 1a2kA1 LEU 89 HB2 -0.59 -0.03 0.03 -0.04 1.64 1.00 1a2kA1 LEU 89 HB3 -0.57 -0.01 -0.21 -0.04 1.64 0.81 1a2kA1 LEU 89 HG 0.03 0.07 -0.09 -0.04 1.64 1.61 1a2kA1 LEU 89 HD13 -0.10 -0.01 -0.28 -0.04 0.93 0.50 1a2kA1 LEU 89 HD23 -0.18 -0.01 -0.18 -0.04 0.89 0.47 1a2kA1 LYS 90 H -0.25 0.32 0.20 -0.55 8.42 8.14 1a2kA1 LYS 90 HA -0.08 0.15 0.72 -0.75 4.32 4.35 1a2kA1 LYS 90 HB2 -0.05 -0.02 -0.31 -0.04 1.87 1.44 1a2kA1 LYS 90 HB3 -0.08 -0.05 0.01 -0.04 1.79 1.64 1a2kA1 LYS 90 HG2 -0.05 0.05 -0.47 -0.04 1.46 0.94 1a2kA1 LYS 90 HG3 -0.04 0.24 -0.22 -0.04 1.46 1.40 1a2kA1 LYS 90 HD2 -0.02 -0.08 -0.10 -0.04 1.69 1.44 1a2kA1 LYS 90 HD3 -0.03 -0.08 -0.11 -0.04 1.68 1.43 1a2kA1 LYS 90 HE2 -0.01 -0.10 -0.06 -0.04 2.99 2.78 1a2kA1 LYS 90 HE3 -0.02 0.19 -0.06 -0.04 2.99 3.05 1a2kA1 ALA 91 H -0.11 0.18 0.10 -0.55 8.40 8.02 1a2kA1 ALA 91 HA -0.28 0.21 0.91 -0.75 4.34 4.43 1a2kA1 ALA 91 HB3 -0.21 -0.00 0.11 -0.04 1.41 1.27 1a2kA1 ASP 92 H -0.06 0.57 0.25 -0.55 8.40 8.61 1a2kA1 ASP 92 HA 0.01 0.00 0.38 -0.75 4.63 4.27 1a2kA1 ASP 92 HB2 0.04 0.08 -0.28 -0.04 2.71 2.50 1a2kA1 ASP 92 HB3 0.03 -0.05 0.19 -0.04 2.70 2.83 1a2kA1 GLU 93 H 0.02 0.07 0.13 -0.55 8.60 8.26 1a2kA1 GLU 93 HA -0.00 0.28 1.03 -0.75 4.29 4.85 1a2kA1 GLU 93 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 1a2kA1 GLU 93 HB3 0.00 0.00 0.20 -0.04 1.99 2.16 1a2kA1 GLU 93 HG2 0.01 -0.08 -0.13 -0.04 2.34 2.09 1a2kA1 GLU 93 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1a2kA1 ASP 94 H -0.00 0.48 -0.01 -0.55 8.40 8.32 1a2kA1 ASP 94 HA 0.01 0.04 0.56 -0.75 4.63 4.49 1a2kA1 ASP 94 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 1a2kA1 ASP 94 HB3 0.01 0.02 0.17 -0.04 2.70 2.86 1a2kA1 PRO 95 HA -0.00 0.05 0.61 -0.51 4.44 4.59 1a2kA1 PRO 95 HB2 0.00 0.10 -0.14 -0.04 2.28 2.20 1a2kA1 PRO 95 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 1a2kA1 PRO 95 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1a2kA1 PRO 95 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1a2kA1 PRO 95 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 1a2kA1 PRO 95 HD3 0.01 0.13 0.23 -0.04 3.65 3.97 1a2kA1 ILE 96 H -0.01 0.05 0.16 -0.55 8.25 7.91 1a2kA1 ILE 96 HA -0.02 0.32 0.57 -0.75 4.18 4.30 1a2kA1 ILE 96 HB -0.00 -0.07 0.12 -0.04 1.89 1.89 1a2kA1 ILE 96 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.40 1a2kA1 ILE 96 HG13 -0.01 -0.01 0.05 -0.04 1.21 1.20 1a2kA1 ILE 96 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.71 1a2kA1 ILE 96 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1a2kA1 MET 97 H 0.00 0.48 0.40 -0.55 8.47 8.80 1a2kA1 MET 97 HA 0.01 0.13 0.92 -0.75 4.52 4.82 1a2kA1 MET 97 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 1a2kA1 MET 97 HB3 0.02 0.06 -0.01 -0.04 2.03 2.07 1a2kA1 MET 97 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.55 1a2kA1 MET 97 HG3 0.01 0.13 -0.30 -0.04 2.56 2.36 1a2kA1 MET 97 HE3 0.03 0.03 -0.02 -0.04 2.10 2.10 1a2kA1 GLY 98 H 0.00 0.13 0.19 -0.55 8.43 8.21 1a2kA1 GLY 98 HA2 0.02 0.26 0.79 -0.51 4.01 4.57 1a2kA1 GLY 98 HA3 -0.02 0.02 0.43 -0.51 4.01 3.92 1a2kA1 PHE 99 H -0.14 0.52 0.43 -0.55 8.34 8.60 1a2kA1 PHE 99 HA -0.18 0.05 0.90 -0.75 4.62 4.64 1a2kA1 PHE 99 HB2 -0.07 0.02 0.01 -0.04 3.15 3.07 1a2kA1 PHE 99 HB3 0.05 0.05 -0.41 -0.04 3.06 2.71 1a2kA1 PHE 99 HD2 0.16 0.03 -0.44 -0.04 7.28 6.99 1a2kA1 PHE 99 HE2 0.16 0.05 -0.23 -0.04 7.38 7.32 1a2kA1 PHE 99 HZ -0.27 -0.00 -0.25 -0.04 7.32 6.76 1a2kA1 HIS 100 H -0.00 0.60 0.34 -0.55 8.41 8.81 1a2kA1 HIS 100 HA -0.28 0.26 0.95 -0.75 4.63 4.80 1a2kA1 HIS 100 HB2 -0.13 0.10 0.24 -0.04 3.26 3.43 1a2kA1 HIS 100 HB3 -0.17 -0.03 -0.12 -0.04 3.20 2.84 1a2kA1 HIS 100 HD2 -0.08 -0.00 -0.05 -0.04 6.97 6.79 1a2kA1 HIS 100 HE1 -0.15 -0.02 -0.12 -0.04 7.75 7.42 1a2kA1 GLN 101 H 0.04 0.53 0.31 -0.55 8.47 8.81 1a2kA1 GLN 101 HA -0.06 0.44 0.83 -0.75 4.36 4.82 1a2kA1 GLN 101 HB2 0.67 -0.05 -0.14 -0.04 2.15 2.58 1a2kA1 GLN 101 HB3 0.22 -0.06 0.01 -0.04 2.02 2.15 1a2kA1 GLN 101 HG2 -0.52 0.02 -0.04 -0.04 2.40 1.81 1a2kA1 GLN 101 HG3 0.19 0.07 0.08 -0.04 2.39 2.69 1a2kA1 GLN 101 HE21 0.39 0.02 -0.13 -0.04 6.97 7.20 1a2kA1 GLN 101 HE22 -0.01 -0.02 -0.16 -0.04 7.69 7.47 1a2kA1 MET 102 H -0.27 0.50 0.38 -0.55 8.47 8.53 1a2kA1 MET 102 HA -0.10 0.27 1.28 -0.75 4.52 5.22 1a2kA1 MET 102 HB2 -0.08 0.07 0.15 -0.04 2.15 2.24 1a2kA1 MET 102 HB3 -0.19 -0.03 0.06 -0.04 2.03 1.82 1a2kA1 MET 102 HG2 -0.10 -0.00 -0.05 -0.04 2.63 2.44 1a2kA1 MET 102 HG3 -0.13 -0.09 0.06 -0.04 2.56 2.35 1a2kA1 MET 102 HE3 -0.01 0.03 -0.15 -0.04 2.10 1.94 1a2kA1 PHE 103 H 0.12 0.78 0.37 -0.55 8.34 9.06 1a2kA1 PHE 103 HA 0.03 0.33 1.14 -0.75 4.62 5.36 1a2kA1 PHE 103 HB2 -0.01 -0.08 0.03 -0.04 3.15 3.05 1a2kA1 PHE 103 HB3 -0.14 0.03 -0.01 -0.04 3.06 2.90 1a2kA1 PHE 103 HD2 0.12 0.00 -0.11 -0.04 7.28 7.26 1a2kA1 PHE 103 HE2 -0.23 -0.00 -0.14 -0.04 7.38 6.97 1a2kA1 PHE 103 HZ -1.46 0.01 -0.14 -0.04 7.32 5.69 1a2kA1 LEU 104 H 0.11 0.62 0.36 -0.55 8.37 8.91 1a2kA1 LEU 104 HA 0.04 0.25 1.21 -0.75 4.35 5.10 1a2kA1 LEU 104 HB2 0.04 0.02 0.10 -0.04 1.64 1.77 1a2kA1 LEU 104 HB3 0.06 -0.20 0.24 -0.04 1.64 1.70 1a2kA1 LEU 104 HG 0.05 0.03 -0.11 -0.04 1.64 1.58 1a2kA1 LEU 104 HD13 0.02 0.03 -0.04 -0.04 0.93 0.91 1a2kA1 LEU 104 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1a2kA1 LEU 105 H -0.01 0.90 0.34 -0.55 8.37 9.06 1a2kA1 LEU 105 HA -0.02 0.33 1.11 -0.75 4.35 5.01 1a2kA1 LEU 105 HB2 -0.10 -0.10 0.16 -0.04 1.64 1.55 1a2kA1 LEU 105 HB3 0.07 0.00 -0.02 -0.04 1.64 1.66 1a2kA1 LEU 105 HG -0.33 0.00 -0.17 -0.04 1.64 1.10 1a2kA1 LEU 105 HD13 -0.44 -0.01 -0.14 -0.04 0.93 0.30 1a2kA1 LEU 105 HD23 -1.29 0.03 -0.23 -0.04 0.89 -0.64 1a2kA1 LYS 106 H 0.13 0.78 0.37 -0.55 8.42 9.14 1a2kA1 LYS 106 HA 0.21 0.19 0.96 -0.75 4.32 4.93 1a2kA1 LYS 106 HB2 0.07 -0.02 -0.09 -0.04 1.87 1.78 1a2kA1 LYS 106 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 1a2kA1 LYS 106 HG2 -0.04 0.03 -0.10 -0.04 1.46 1.30 1a2kA1 LYS 106 HG3 0.03 0.06 0.02 -0.04 1.46 1.52 1a2kA1 LYS 106 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.56 1a2kA1 LYS 106 HD3 -0.02 -0.00 -0.11 -0.04 1.68 1.51 1a2kA1 LYS 106 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1a2kA1 LYS 106 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1a2kA1 ASN 107 H -0.26 0.27 0.09 -0.55 8.53 8.08 1a2kA1 ASN 107 HA -0.82 0.15 0.67 -0.75 4.76 4.00 1a2kA1 ASN 107 HB2 -2.63 0.03 0.05 -0.04 2.88 0.30 1a2kA1 ASN 107 HB3 -0.67 0.05 0.21 -0.04 2.79 2.34 1a2kA1 ASN 107 HD21 -0.63 0.03 -0.20 -0.04 7.03 6.19 1a2kA1 ASN 107 HD22 -2.38 0.02 -0.14 -0.04 7.74 5.20 1a2kA1 ILE 108 H -0.19 0.55 0.11 -0.55 8.25 8.17 1a2kA1 ILE 108 HA -0.13 0.13 0.90 -0.75 4.18 4.32 1a2kA1 ILE 108 HB -0.05 0.07 0.14 -0.04 1.89 2.01 1a2kA1 ILE 108 HG12 -0.04 0.02 -0.07 -0.04 1.49 1.36 1a2kA1 ILE 108 HG13 -0.07 -0.09 -0.41 -0.04 1.21 0.60 1a2kA1 ILE 108 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.75 1a2kA1 ILE 108 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.78 1a2kA1 ASN 109 H -0.13 0.17 0.07 -0.55 8.53 8.09 1a2kA1 ASN 109 HA -0.08 0.02 0.33 -0.75 4.76 4.28 1a2kA1 ASN 109 HB2 -0.06 0.38 0.36 -0.04 2.88 3.52 1a2kA1 ASN 109 HB3 -0.05 0.00 0.24 -0.04 2.79 2.94 1a2kA1 ASN 109 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1a2kA1 ASN 109 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 1a2kA1 ASP 110 H -0.20 0.04 -0.20 -0.55 8.40 7.49 1a2kA1 ASP 110 HA -0.26 -0.03 0.14 -0.75 4.63 3.72 1a2kA1 ASP 110 HB2 -0.07 0.15 -0.40 -0.04 2.71 2.34 1a2kA1 ASP 110 HB3 -0.07 0.01 0.17 -0.04 2.70 2.77 1a2kA1 ALA 111 H -0.28 0.12 -0.58 -0.55 8.40 7.11 1a2kA1 ALA 111 HA -0.03 0.08 0.71 -0.75 4.34 4.34 1a2kA1 ALA 111 HB3 -0.03 0.07 -0.11 -0.04 1.41 1.30 1a2kA1 TRP 112 H 0.25 0.13 0.05 -0.55 7.97 7.84 1a2kA1 TRP 112 HA -0.03 0.11 0.73 -0.75 4.62 4.68 1a2kA1 TRP 112 HB2 -0.01 0.03 0.09 -0.04 3.23 3.30 1a2kA1 TRP 112 HB3 -0.08 -0.00 -0.04 -0.04 3.23 3.07 1a2kA1 TRP 112 HD1 -0.01 0.05 -0.01 -0.04 7.22 7.22 1a2kA1 TRP 112 HE1 0.00 0.03 -0.08 -0.04 10.20 10.11 1a2kA1 TRP 112 HE3 -0.05 -0.01 -0.45 -0.04 7.59 7.05 1a2kA1 TRP 112 HZ2 0.03 0.01 -0.07 -0.04 7.44 7.37 1a2kA1 TRP 112 HZ3 -0.01 0.09 -0.04 -0.04 7.13 7.13 1a2kA1 TRP 112 HH2 0.03 0.08 -0.05 -0.04 7.19 7.21 1a2kA1 VAL 113 H 0.10 0.58 0.44 -0.55 8.24 8.81 1a2kA1 VAL 113 HA 0.08 0.27 0.91 -0.75 4.13 4.63 1a2kA1 VAL 113 HB 0.06 0.04 -0.03 -0.04 2.12 2.16 1a2kA1 VAL 113 HG13 0.03 0.04 -0.12 -0.04 0.97 0.89 1a2kA1 VAL 113 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 1a2kA1 CYS 114 H 0.01 0.87 0.35 -0.55 8.50 9.18 1a2kA1 CYS 114 HA -0.04 0.20 1.00 -0.75 4.58 4.98 1a2kA1 CYS 114 HB2 -0.08 -0.02 0.05 -0.04 2.97 2.89 1a2kA1 CYS 114 HB3 -0.06 0.06 0.11 -0.04 2.97 3.03 1a2kA1 THR 115 H 0.08 0.46 0.33 -0.55 8.28 8.60 1a2kA1 THR 115 HA 0.13 0.04 0.76 -0.75 4.39 4.56 1a2kA1 THR 115 HB 0.07 -0.01 -0.03 -0.04 4.32 4.31 1a2kA1 THR 115 HG23 0.06 0.01 -0.08 -0.04 1.22 1.17 1a2kA1 ASN 116 H 0.12 0.20 0.26 -0.55 8.53 8.56 1a2kA1 ASN 116 HA 0.11 0.27 0.87 -0.75 4.76 5.26 1a2kA1 ASN 116 HB2 0.06 -0.10 0.16 -0.04 2.88 2.96 1a2kA1 ASN 116 HB3 0.05 0.05 0.04 -0.04 2.79 2.89 1a2kA1 ASN 116 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 1a2kA1 ASN 116 HD22 0.05 0.03 0.07 -0.04 7.74 7.85 1a2kA1 ASP 117 H 0.12 0.74 0.37 -0.55 8.40 9.08 1a2kA1 ASP 117 HA -0.04 0.32 0.95 -0.75 4.63 5.11 1a2kA1 ASP 117 HB2 0.43 -0.01 -0.12 -0.04 2.71 2.97 1a2kA1 ASP 117 HB3 0.23 -0.01 0.05 -0.04 2.70 2.92 1a2kA1 MET 118 H -0.17 0.51 0.33 -0.55 8.47 8.59 1a2kA1 MET 118 HA 0.07 0.26 1.21 -0.75 4.52 5.31 1a2kA1 MET 118 HB2 -0.11 -0.06 0.10 -0.04 2.15 2.04 1a2kA1 MET 118 HB3 -0.11 0.02 -0.08 -0.04 2.03 1.82 1a2kA1 MET 118 HG2 0.00 0.03 0.01 -0.04 2.63 2.64 1a2kA1 MET 118 HG3 0.01 -0.00 -0.26 -0.04 2.56 2.27 1a2kA1 MET 118 HE3 0.00 -0.00 -0.08 -0.04 2.10 1.98 1a2kA1 PHE 119 H 0.10 0.65 0.47 -0.55 8.34 9.01 1a2kA1 PHE 119 HA -0.11 0.41 1.22 -0.75 4.62 5.38 1a2kA1 PHE 119 HB2 -0.13 0.00 -0.09 -0.04 3.15 2.89 1a2kA1 PHE 119 HB3 -0.48 -0.05 0.11 -0.04 3.06 2.61 1a2kA1 PHE 119 HD2 -1.04 -0.03 -0.11 -0.04 7.28 6.06 1a2kA1 PHE 119 HE2 -0.46 -0.01 -0.15 -0.04 7.38 6.72 1a2kA1 PHE 119 HZ -0.16 0.01 -0.15 -0.04 7.32 6.98 1a2kA1 ARG 120 H -0.67 0.62 0.39 -0.55 8.46 8.25 1a2kA1 ARG 120 HA -0.64 0.03 0.79 -0.75 4.34 3.77 1a2kA1 ARG 120 HB2 0.04 -0.06 -0.18 -0.04 1.90 1.66 1a2kA1 ARG 120 HB3 -0.30 0.05 -0.08 -0.04 1.80 1.43 1a2kA1 ARG 120 HG2 -0.07 -0.02 -0.03 -0.04 1.67 1.51 1a2kA1 ARG 120 HG3 -0.20 0.11 0.07 -0.04 1.67 1.61 1a2kA1 ARG 120 HD2 -0.13 -0.03 0.17 -0.04 3.22 3.18 1a2kA1 ARG 120 HD3 -0.13 0.17 0.12 -0.04 3.22 3.35 1a2kA1 LEU 121 H -0.43 0.12 0.18 -0.55 8.37 7.70 1a2kA1 LEU 121 HA -0.19 0.13 0.77 -0.75 4.35 4.30 1a2kA1 LEU 121 HB2 -0.12 -0.04 0.07 -0.04 1.64 1.51 1a2kA1 LEU 121 HB3 -0.07 0.07 0.04 -0.04 1.64 1.65 1a2kA1 LEU 121 HG 0.02 -0.07 0.05 -0.04 1.64 1.60 1a2kA1 LEU 121 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 1a2kA1 LEU 121 HD23 0.16 0.01 -0.04 -0.04 0.89 0.98 1a2kA1 ALA 122 H -0.11 0.68 -0.04 -0.55 8.40 8.39 1a2kA1 ALA 122 HA -0.35 0.18 0.29 -0.75 4.34 3.71 1a2kA1 ALA 122 HB3 -0.10 -0.03 0.00 -0.04 1.41 1.24 1a2kA1 LEU 123 H -0.29 0.43 -0.23 -0.55 8.37 7.74 1a2kA1 LEU 123 HA -0.16 0.02 0.58 -0.75 4.35 4.04 1a2kA1 LEU 123 HB2 -0.16 0.01 0.11 -0.04 1.64 1.56 1a2kA1 LEU 123 HB3 -0.11 0.08 0.07 -0.04 1.64 1.63 1a2kA1 LEU 123 HG -0.09 -0.10 -0.15 -0.04 1.64 1.26 1a2kA1 LEU 123 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1a2kA1 LEU 123 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 1a2kA1 HIS 124 H -0.07 0.12 0.16 -0.55 8.41 8.07 1a2kA1 HIS 124 HA -0.10 0.21 0.79 -0.75 4.63 4.78 1a2kA1 HIS 124 HB2 -0.06 0.09 0.11 -0.04 3.26 3.36 1a2kA1 HIS 124 HB3 -0.07 -0.13 0.23 -0.04 3.20 3.18 1a2kA1 HIS 124 HD2 -0.06 0.01 0.02 -0.04 6.97 6.89 1a2kA1 HIS 124 HE1 -0.11 -0.03 -0.10 -0.04 7.75 7.46 1a2kA1 ASN 125 H -0.06 0.10 0.14 -0.55 8.53 8.17 1a2kA1 ASN 125 HA -0.31 0.18 0.71 -0.75 4.76 4.59 1a2kA1 ASN 125 HB2 -0.38 -0.06 0.05 -0.04 2.88 2.46 1a2kA1 ASN 125 HB3 -1.12 0.02 -0.15 -0.04 2.79 1.50 1a2kA1 ASN 125 HD21 -0.07 0.03 -0.03 -0.04 7.03 6.92 1a2kA1 ASN 125 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.62 1a2kA1 PHE 126 H -0.15 0.08 0.13 -0.55 8.34 7.84 1a2kA1 PHE 126 HA 0.01 0.17 0.44 -0.75 4.62 4.49 1a2kA1 PHE 126 HB2 -0.00 -0.04 0.07 -0.04 3.15 3.14 1a2kA1 PHE 126 HB3 -0.00 0.04 0.10 -0.04 3.06 3.16 1a2kA1 PHE 126 HD2 0.00 -0.01 0.05 -0.04 7.28 7.28 1a2kA1 PHE 126 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.32 1a2kA1 PHE 126 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1a2kA1 GLY 127 H 0.13 0.20 -0.03 -0.55 8.43 8.18 1a2kA1 GLY 127 HA2 0.03 0.18 0.55 -0.51 4.01 4.27 1a2kA1 GLY 127 HA3 0.04 0.07 0.17 -0.51 4.01 3.78