============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 2 0.840 169.943 9.041 10.322 -99.200 -91.000 TYR 13 0.840 198.973 -6.663 0.305 -99.200 -91.000 PHE 26 1.000 169.710 3.136 8.267 -99.200 -91.000 PHE 29 1.000 175.266 -0.011 3.138 -99.200 -91.000 PHE 31 1.000 179.660 0.280 -1.571 -99.200 -91.000 HIS 32 0.900 174.678 0.074 -8.327 -99.200 -91.000 HIS 46 0.900 184.029 -3.604 -11.005 -99.200 -91.000 TRP 47 1.040 183.418 -3.404 -4.485 -99.200 -91.000 TRP6 47 1.020 184.883 -1.687 -5.175 -99.200 -91.000 TRP 59 1.040 173.285 -1.703 7.587 -99.200 -91.000 TRP6 59 1.020 171.711 -3.192 6.649 -99.200 -91.000 PHE 61 1.000 180.089 -4.659 -0.873 -99.200 -91.000 TYR 75 0.840 185.680 8.721 -8.587 -99.200 -91.000 PHE 76 1.000 181.704 4.837 -1.991 -99.200 -91.000 TRP 77 1.040 174.997 4.606 -6.619 -99.200 -91.000 TRP6 77 1.020 172.955 3.599 -5.998 -99.200 -91.000 TYR 79 0.840 167.679 3.510 -1.361 -99.200 -91.000 TYR 87 0.840 166.256 8.390 4.683 -99.200 -91.000 TRP 94 1.040 188.596 4.037 0.564 -99.200 -91.000 TRP6 94 1.020 189.447 2.064 -0.402 -99.200 -91.000 PHE 99 1.000 196.013 -2.134 -1.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khaA1 GLN 6 H 0.07 0.02 0.07 -0.55 8.47 8.08 2khaA1 GLN 6 HA 0.13 -0.10 0.23 -0.75 4.36 3.86 2khaA1 GLN 6 HB2 0.06 -0.05 0.06 -0.04 2.15 2.18 2khaA1 GLN 6 HB3 0.08 0.10 -0.07 -0.04 2.02 2.08 2khaA1 GLN 6 HG2 0.14 -0.02 0.06 -0.04 2.40 2.54 2khaA1 GLN 6 HG3 0.10 -0.03 0.03 -0.04 2.39 2.45 2khaA1 GLN 6 HE21 0.34 0.01 -0.00 -0.04 6.97 7.27 2khaA1 GLN 6 HE22 0.18 -0.03 -0.01 -0.04 7.69 7.79 2khaA1 TYR 7 H 0.11 0.06 0.07 -0.55 8.29 7.97 2khaA1 TYR 7 HA -0.12 0.15 0.61 -0.75 4.56 4.45 2khaA1 TYR 7 HB2 0.00 -0.01 0.07 -0.04 3.06 3.09 2khaA1 TYR 7 HB3 -0.11 0.01 0.00 -0.04 2.98 2.84 2khaA1 TYR 7 HD2 0.09 -0.03 -0.01 -0.04 7.15 7.16 2khaA1 TYR 7 HE2 0.19 -0.04 0.00 -0.04 6.85 6.97 2khaA1 VAL 8 H -1.72 0.15 0.13 -0.55 8.24 6.25 2khaA1 VAL 8 HA -0.59 0.17 0.87 -0.75 4.13 3.84 2khaA1 VAL 8 HB -0.49 0.02 -0.03 -0.04 2.12 1.58 2khaA1 VAL 8 HG13 -0.16 0.05 0.05 -0.04 0.97 0.87 2khaA1 VAL 8 HG23 -0.26 0.03 -0.16 -0.04 0.95 0.52 2khaA1 VAL 9 H -0.14 0.10 0.06 -0.55 8.24 7.71 2khaA1 VAL 9 HA -0.01 0.05 0.35 -0.75 4.13 3.75 2khaA1 VAL 9 HB 0.13 -0.19 -0.50 -0.04 2.12 1.52 2khaA1 VAL 9 HG13 0.03 0.02 -0.24 -0.04 0.97 0.74 2khaA1 VAL 9 HG23 0.09 0.01 -0.21 -0.04 0.95 0.79 2khaA1 PRO 10 HA 0.11 0.12 0.35 -0.51 4.44 4.51 2khaA1 PRO 10 HB2 0.13 -0.09 -0.00 -0.04 2.28 2.28 2khaA1 PRO 10 HB3 0.27 0.40 0.10 -0.04 2.02 2.74 2khaA1 PRO 10 HG2 0.08 -0.06 -0.22 -0.04 2.03 1.80 2khaA1 PRO 10 HG3 0.34 0.01 -0.20 -0.04 2.03 2.13 2khaA1 PRO 10 HD2 0.00 -0.00 0.06 -0.04 3.68 3.71 2khaA1 PRO 10 HD3 0.19 0.20 0.12 -0.04 3.65 4.11 2khaA1 SER 11 H 0.09 0.16 0.18 -0.55 8.46 8.35 2khaA1 SER 11 HA 0.10 0.17 0.94 -0.75 4.49 4.95 2khaA1 SER 11 HB2 0.06 0.02 0.03 -0.04 3.95 4.02 2khaA1 SER 11 HB3 0.07 -0.01 0.12 -0.04 3.93 4.07 2khaA1 ALA 12 H 0.21 0.17 0.10 -0.55 8.40 8.33 2khaA1 ALA 12 HA 0.18 0.31 0.64 -0.75 4.34 4.71 2khaA1 ALA 12 HB3 0.54 -0.02 -0.03 -0.04 1.41 1.86 2khaA1 LYS 13 H 0.04 0.97 0.45 -0.55 8.42 9.32 2khaA1 LYS 13 HA 0.01 0.09 0.80 -0.75 4.32 4.47 2khaA1 LYS 13 HB2 -0.00 0.05 0.20 -0.04 1.87 2.08 2khaA1 LYS 13 HB3 -0.04 0.03 0.01 -0.04 1.79 1.75 2khaA1 LYS 13 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 2khaA1 LYS 13 HG3 0.05 -0.00 -0.09 -0.04 1.46 1.38 2khaA1 LYS 13 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 2khaA1 LYS 13 HD3 0.03 0.00 -0.01 -0.04 1.68 1.65 2khaA1 LYS 13 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2khaA1 LYS 13 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 2khaA1 LEU 14 H -0.36 0.17 0.20 -0.55 8.37 7.83 2khaA1 LEU 14 HA -0.65 0.35 0.97 -0.75 4.35 4.27 2khaA1 LEU 14 HB2 -2.46 -0.04 -0.04 -0.04 1.64 -0.94 2khaA1 LEU 14 HB3 -1.58 -0.01 -0.01 -0.04 1.64 -0.00 2khaA1 LEU 14 HG -0.56 -0.06 -0.35 -0.04 1.64 0.64 2khaA1 LEU 14 HD13 -0.21 0.04 -0.08 -0.04 0.93 0.64 2khaA1 LEU 14 HD23 -1.04 -0.01 -0.20 -0.04 0.89 -0.39 2khaA1 GLU 15 H -0.92 0.31 0.25 -0.55 8.60 7.70 2khaA1 GLU 15 HA 0.22 0.09 0.60 -0.75 4.29 4.45 2khaA1 GLU 15 HB2 0.00 -0.08 -0.15 -0.04 2.09 1.83 2khaA1 GLU 15 HB3 -0.03 0.12 -0.13 -0.04 1.99 1.90 2khaA1 GLU 15 HG2 -0.25 0.25 -0.18 -0.04 2.34 2.11 2khaA1 GLU 15 HG3 -0.19 -0.22 -0.01 -0.04 2.34 1.88 2khaA1 ALA 16 H 0.42 0.19 0.12 -0.55 8.40 8.58 2khaA1 ALA 16 HA 0.07 0.16 0.84 -0.75 4.34 4.65 2khaA1 ALA 16 HB3 -0.68 0.02 0.21 -0.04 1.41 0.92 2khaA1 ILE 17 H 0.04 0.50 0.18 -0.55 8.25 8.42 2khaA1 ILE 17 HA 0.16 0.13 0.47 -0.75 4.18 4.19 2khaA1 ILE 17 HB 0.06 -0.14 -0.22 -0.04 1.89 1.55 2khaA1 ILE 17 HG12 -0.06 0.05 -0.35 -0.04 1.49 1.08 2khaA1 ILE 17 HG13 -0.06 -0.05 -0.31 -0.04 1.21 0.74 2khaA1 ILE 17 HG23 0.06 0.02 -0.17 -0.04 0.93 0.79 2khaA1 ILE 17 HD13 -0.03 0.01 -0.29 -0.04 0.88 0.52 2khaA1 TYR 18 H 0.27 0.22 0.13 -0.55 8.29 8.36 2khaA1 TYR 18 HA 0.16 0.19 0.78 -0.75 4.56 4.93 2khaA1 TYR 18 HB2 0.13 0.07 0.02 -0.04 3.06 3.24 2khaA1 TYR 18 HB3 0.04 -0.03 0.02 -0.04 2.98 2.98 2khaA1 TYR 18 HD2 -0.14 0.00 -0.08 -0.04 7.15 6.89 2khaA1 TYR 18 HE2 -0.33 -0.01 0.01 -0.04 6.85 6.48 2khaA1 PRO 19 HA -1.30 0.06 0.37 -0.51 4.44 3.06 2khaA1 PRO 19 HB2 -0.40 0.06 0.09 -0.04 2.28 1.98 2khaA1 PRO 19 HB3 -0.68 0.01 0.10 -0.04 2.02 1.41 2khaA1 PRO 19 HG2 -0.13 0.06 -0.01 -0.04 2.03 1.92 2khaA1 PRO 19 HG3 -0.13 0.02 0.06 -0.04 2.03 1.94 2khaA1 PRO 19 HD2 -0.05 0.09 0.16 -0.04 3.68 3.83 2khaA1 PRO 19 HD3 -0.03 0.13 0.36 -0.04 3.65 4.06 2khaA1 ARG 20 H -0.02 0.14 -0.43 -0.55 8.46 7.60 2khaA1 ARG 20 HA 0.07 0.15 0.57 -0.75 4.34 4.39 2khaA1 ARG 20 HB2 0.01 -0.05 -0.14 -0.04 1.90 1.68 2khaA1 ARG 20 HB3 -0.03 0.13 -0.10 -0.04 1.80 1.76 2khaA1 ARG 20 HG2 -0.05 -0.03 -0.16 -0.04 1.67 1.39 2khaA1 ARG 20 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.68 2khaA1 ARG 20 HD2 -0.01 0.20 0.03 -0.04 3.22 3.40 2khaA1 ARG 20 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2khaA1 GLY 21 H 0.13 0.44 0.19 -0.55 8.43 8.64 2khaA1 GLY 21 HA2 0.03 0.10 0.67 -0.51 4.01 4.30 2khaA1 GLY 21 HA3 0.02 -0.02 0.30 -0.51 4.01 3.79 2khaA1 LEU 22 H -0.09 0.33 0.19 -0.55 8.37 8.25 2khaA1 LEU 22 HA -0.20 0.21 0.92 -0.75 4.35 4.52 2khaA1 LEU 22 HB2 0.06 0.02 -0.16 -0.04 1.64 1.52 2khaA1 LEU 22 HB3 -0.31 -0.05 0.12 -0.04 1.64 1.36 2khaA1 LEU 22 HG -0.95 -0.05 -0.09 -0.04 1.64 0.51 2khaA1 LEU 22 HD13 -0.90 0.00 -0.23 -0.04 0.93 -0.23 2khaA1 LEU 22 HD23 -0.37 0.00 0.03 -0.04 0.89 0.51 2khaA1 ARG 23 H -0.32 0.46 0.25 -0.55 8.46 8.29 2khaA1 ARG 23 HA -0.32 0.17 1.00 -0.75 4.34 4.45 2khaA1 ARG 23 HB2 -0.15 -0.05 -0.11 -0.04 1.90 1.55 2khaA1 ARG 23 HB3 -0.17 0.00 -0.00 -0.04 1.80 1.59 2khaA1 ARG 23 HG2 -0.13 0.06 -0.28 -0.04 1.67 1.28 2khaA1 ARG 23 HG3 -0.15 -0.04 -0.08 -0.04 1.67 1.35 2khaA1 ARG 23 HD2 -0.07 0.02 -0.10 -0.04 3.22 3.03 2khaA1 ARG 23 HD3 -0.09 -0.04 -0.11 -0.04 3.22 2.94 2khaA1 VAL 24 H -0.26 0.23 0.06 -0.55 8.24 7.73 2khaA1 VAL 24 HA -0.31 0.47 0.99 -0.75 4.13 4.53 2khaA1 VAL 24 HB -0.18 -0.09 -0.02 -0.04 2.12 1.78 2khaA1 VAL 24 HG13 -0.11 0.00 -0.30 -0.04 0.97 0.52 2khaA1 VAL 24 HG23 -0.77 0.04 -0.27 -0.04 0.95 -0.08 2khaA1 SER 25 H -0.07 0.31 0.19 -0.55 8.46 8.34 2khaA1 SER 25 HA -0.00 0.36 0.80 -0.75 4.49 4.90 2khaA1 SER 25 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.84 2khaA1 SER 25 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 2khaA1 ILE 26 H -0.02 0.38 0.17 -0.55 8.25 8.23 2khaA1 ILE 26 HA 0.03 0.55 0.86 -0.75 4.18 4.87 2khaA1 ILE 26 HB -0.11 0.03 -0.27 -0.04 1.89 1.50 2khaA1 ILE 26 HG12 -1.61 0.03 -0.24 -0.04 1.49 -0.37 2khaA1 ILE 26 HG13 -0.26 -0.15 0.15 -0.04 1.21 0.90 2khaA1 ILE 26 HG23 0.15 -0.01 -0.59 -0.04 0.93 0.44 2khaA1 ILE 26 HD13 -1.29 -0.00 -0.18 -0.04 0.88 -0.64 2khaA1 PRO 27 HA 0.06 0.11 0.54 -0.51 4.44 4.64 2khaA1 PRO 27 HB2 0.12 0.10 0.20 -0.04 2.28 2.66 2khaA1 PRO 27 HB3 0.07 0.05 0.18 -0.04 2.02 2.28 2khaA1 PRO 27 HG2 0.14 -0.07 0.24 -0.04 2.03 2.30 2khaA1 PRO 27 HG3 0.08 0.10 0.18 -0.04 2.03 2.35 2khaA1 PRO 27 HD2 0.08 0.07 0.33 -0.04 3.68 4.12 2khaA1 PRO 27 HD3 0.06 0.21 0.22 -0.04 3.65 4.11 2khaA1 ASP 28 H 0.11 0.21 0.56 -0.55 8.40 8.73 2khaA1 ASP 28 HA 0.36 -0.01 0.33 -0.75 4.63 4.55 2khaA1 ASP 28 HB2 0.22 -0.11 -0.05 -0.04 2.71 2.73 2khaA1 ASP 28 HB3 -0.07 0.08 -0.38 -0.04 2.70 2.29 2khaA1 ASP 29 H -1.49 -0.03 0.05 -0.55 8.40 6.38 2khaA1 ASP 29 HA -0.38 0.20 0.64 -0.75 4.63 4.34 2khaA1 ASP 29 HB2 -0.16 0.08 -0.17 -0.04 2.71 2.43 2khaA1 ASP 29 HB3 -0.48 -0.02 0.14 -0.04 2.70 2.30 2khaA1 GLY 30 H -0.37 0.06 0.00 -0.55 8.43 7.58 2khaA1 GLY 30 HA2 -0.13 0.03 0.33 -0.51 4.01 3.74 2khaA1 GLY 30 HA3 -0.14 0.14 0.48 -0.51 4.01 3.97 2khaA1 PHE 31 H -0.18 -0.18 -0.09 -0.55 8.34 7.34 2khaA1 PHE 31 HA 0.15 0.16 0.53 -0.75 4.62 4.71 2khaA1 PHE 31 HB2 0.53 0.00 -0.11 -0.04 3.15 3.54 2khaA1 PHE 31 HB3 0.11 -0.20 -0.04 -0.04 3.06 2.89 2khaA1 PHE 31 HD2 0.19 0.05 -0.19 -0.04 7.28 7.30 2khaA1 PHE 31 HE2 0.19 0.13 -0.09 -0.04 7.38 7.57 2khaA1 PHE 31 HZ 0.38 0.20 -0.06 -0.04 7.32 7.80 2khaA1 SER 32 H 0.34 0.37 0.43 -0.55 8.46 9.06 2khaA1 SER 32 HA 0.34 0.27 0.94 -0.75 4.49 5.29 2khaA1 SER 32 HB2 0.13 -0.10 0.16 -0.04 3.95 4.10 2khaA1 SER 32 HB3 0.14 -0.01 0.10 -0.04 3.93 4.12 2khaA1 LEU 33 H 0.08 -0.07 0.37 -0.55 8.37 8.21 2khaA1 LEU 33 HA 0.06 0.47 1.04 -0.75 4.35 5.16 2khaA1 LEU 33 HB2 0.01 -0.01 -0.14 -0.04 1.64 1.46 2khaA1 LEU 33 HB3 -0.16 -0.11 -0.01 -0.04 1.64 1.32 2khaA1 LEU 33 HG -0.09 0.00 -0.14 -0.04 1.64 1.38 2khaA1 LEU 33 HD13 0.06 0.03 -0.10 -0.04 0.93 0.88 2khaA1 LEU 33 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.67 2khaA1 PHE 34 H -0.32 0.79 0.15 -0.55 8.34 8.40 2khaA1 PHE 34 HA -0.62 0.33 1.09 -0.75 4.62 4.67 2khaA1 PHE 34 HB2 -2.24 -0.07 -0.16 -0.04 3.15 0.64 2khaA1 PHE 34 HB3 -0.93 -0.05 0.05 -0.04 3.06 2.10 2khaA1 PHE 34 HD2 -0.23 0.00 -0.17 -0.04 7.28 6.84 2khaA1 PHE 34 HE2 -0.02 -0.01 -0.26 -0.04 7.38 7.05 2khaA1 PHE 34 HZ 0.17 -0.00 -0.26 -0.04 7.32 7.18 2khaA1 ALA 35 H -0.37 0.87 0.28 -0.55 8.40 8.64 2khaA1 ALA 35 HA -0.34 0.14 0.82 -0.75 4.34 4.21 2khaA1 ALA 35 HB3 -0.16 -0.01 -0.00 -0.04 1.41 1.20 2khaA1 PHE 36 H -0.40 0.57 0.28 -0.55 8.34 8.24 2khaA1 PHE 36 HA -0.68 0.11 1.04 -0.75 4.62 4.34 2khaA1 PHE 36 HB2 -0.93 -0.03 -0.12 -0.04 3.15 2.02 2khaA1 PHE 36 HB3 -1.00 -0.02 0.11 -0.04 3.06 2.11 2khaA1 PHE 36 HD2 -0.31 0.06 -0.25 -0.04 7.28 6.74 2khaA1 PHE 36 HE2 -0.17 -0.04 -0.19 -0.04 7.38 6.94 2khaA1 PHE 36 HZ -1.21 -0.02 -0.22 -0.04 7.32 5.83 2khaA1 HIS 37 H -1.16 0.47 0.23 -0.55 8.41 7.41 2khaA1 HIS 37 HA -0.34 0.40 0.98 -0.75 4.63 4.92 2khaA1 HIS 37 HB2 -2.48 0.00 0.02 -0.04 3.26 0.76 2khaA1 HIS 37 HB3 -1.09 -0.06 -0.01 -0.04 3.20 2.00 2khaA1 HIS 37 HD2 -0.20 0.07 0.03 -0.04 6.97 6.82 2khaA1 HIS 37 HE1 0.21 -0.07 -0.41 -0.04 7.75 7.44 2khaA1 GLY 38 H 0.09 0.33 0.04 -0.55 8.43 8.35 2khaA1 GLY 38 HA2 0.24 0.22 1.00 -0.51 4.01 4.95 2khaA1 GLY 38 HA3 0.43 -0.01 0.25 -0.51 4.01 4.17 2khaA1 LYS 39 H 0.34 0.76 0.36 -0.55 8.42 9.33 2khaA1 LYS 39 HA 0.17 0.10 0.74 -0.75 4.32 4.57 2khaA1 LYS 39 HB2 0.11 -0.14 0.02 -0.04 1.87 1.82 2khaA1 LYS 39 HB3 0.20 0.30 0.03 -0.04 1.79 2.28 2khaA1 LYS 39 HG2 0.09 0.11 -0.16 -0.04 1.46 1.46 2khaA1 LYS 39 HG3 -0.02 0.04 -0.10 -0.04 1.46 1.34 2khaA1 LYS 39 HD2 0.02 -0.13 -0.02 -0.04 1.69 1.52 2khaA1 LYS 39 HD3 0.02 0.06 -0.06 -0.04 1.68 1.65 2khaA1 LYS 39 HE2 -0.14 0.19 -0.00 -0.04 2.99 2.99 2khaA1 LYS 39 HE3 -0.06 -0.12 -0.01 -0.04 2.99 2.76 2khaA1 LEU 40 H 0.24 0.19 0.06 -0.55 8.37 8.31 2khaA1 LEU 40 HA 0.36 0.13 0.89 -0.75 4.35 4.97 2khaA1 LEU 40 HB2 -0.05 -0.04 -0.02 -0.04 1.64 1.49 2khaA1 LEU 40 HB3 0.09 0.04 0.09 -0.04 1.64 1.83 2khaA1 LEU 40 HG 0.17 0.02 -0.13 -0.04 1.64 1.66 2khaA1 LEU 40 HD13 0.44 -0.01 -0.13 -0.04 0.93 1.18 2khaA1 LEU 40 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 2khaA1 ASN 41 H 0.31 0.59 0.28 -0.55 8.53 9.16 2khaA1 ASN 41 HA 0.26 -0.05 0.36 -0.75 4.76 4.58 2khaA1 ASN 41 HB2 0.13 -0.07 -0.20 -0.04 2.88 2.70 2khaA1 ASN 41 HB3 0.11 0.12 0.31 -0.04 2.79 3.29 2khaA1 ASN 41 HD21 0.08 0.03 0.02 -0.04 7.03 7.12 2khaA1 ASN 41 HD22 0.07 0.01 0.02 -0.04 7.74 7.79 2khaA1 GLU 42 H 0.35 0.10 -0.27 -0.55 8.60 8.24 2khaA1 GLU 42 HA -0.06 -0.06 0.35 -0.75 4.29 3.77 2khaA1 GLU 42 HB2 0.04 0.34 0.05 -0.04 2.09 2.48 2khaA1 GLU 42 HB3 0.06 -0.09 -0.18 -0.04 1.99 1.74 2khaA1 GLU 42 HG2 -0.02 0.17 -0.20 -0.04 2.34 2.25 2khaA1 GLU 42 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.23 2khaA1 GLU 43 H -0.39 0.08 0.04 -0.55 8.60 7.78 2khaA1 GLU 43 HA -0.75 0.08 0.32 -0.75 4.29 3.19 2khaA1 GLU 43 HB2 -0.22 0.01 0.01 -0.04 2.09 1.84 2khaA1 GLU 43 HB3 -0.25 -0.02 0.19 -0.04 1.99 1.87 2khaA1 GLU 43 HG2 -1.13 0.05 0.04 -0.04 2.34 1.26 2khaA1 GLU 43 HG3 -0.56 -0.06 0.07 -0.04 2.34 1.75 2khaA1 MET 44 H -0.06 0.26 0.17 -0.55 8.47 8.30 2khaA1 MET 44 HA -0.01 0.08 0.47 -0.75 4.52 4.31 2khaA1 MET 44 HB2 0.09 -0.06 -0.11 -0.04 2.15 2.02 2khaA1 MET 44 HB3 0.10 0.03 0.03 -0.04 2.03 2.15 2khaA1 MET 44 HG2 0.18 0.28 -0.48 -0.04 2.63 2.57 2khaA1 MET 44 HG3 0.16 -0.09 -0.20 -0.04 2.56 2.39 2khaA1 MET 44 HE3 0.36 -0.01 -0.15 -0.04 2.10 2.26 2khaA1 ASP 45 H -0.03 0.15 -0.01 -0.55 8.40 7.96 2khaA1 ASP 45 HA -0.05 0.23 0.84 -0.75 4.63 4.89 2khaA1 ASP 45 HB2 -0.04 0.01 -0.12 -0.04 2.71 2.52 2khaA1 ASP 45 HB3 -0.04 -0.00 0.10 -0.04 2.70 2.72 2khaA1 GLY 46 H -0.11 0.19 -0.12 -0.55 8.43 7.85 2khaA1 GLY 46 HA2 -0.22 0.11 0.27 -0.51 4.01 3.66 2khaA1 GLY 46 HA3 -0.14 0.07 0.50 -0.51 4.01 3.93 2khaA1 LEU 47 H -0.17 0.21 -0.03 -0.55 8.37 7.84 2khaA1 LEU 47 HA -0.50 0.24 0.87 -0.75 4.35 4.21 2khaA1 LEU 47 HB2 -0.18 0.00 0.14 -0.04 1.64 1.56 2khaA1 LEU 47 HB3 -0.22 0.05 0.03 -0.04 1.64 1.46 2khaA1 LEU 47 HG -0.53 -0.14 -0.43 -0.04 1.64 0.50 2khaA1 LEU 47 HD13 -0.33 0.01 -0.06 -0.04 0.93 0.50 2khaA1 LEU 47 HD23 -1.71 0.03 -0.12 -0.04 0.89 -0.95 2khaA1 GLU 48 H 0.18 0.15 -0.20 -0.55 8.60 8.19 2khaA1 GLU 48 HA 0.10 0.16 0.66 -0.75 4.29 4.45 2khaA1 GLU 48 HB2 0.11 0.02 0.02 -0.04 2.09 2.20 2khaA1 GLU 48 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.93 2khaA1 GLU 48 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 2khaA1 GLU 48 HG3 0.02 -0.00 -0.16 -0.04 2.34 2.15 2khaA1 ALA 49 H 0.04 0.16 0.10 -0.55 8.40 8.16 2khaA1 ALA 49 HA -0.32 0.08 0.22 -0.75 4.34 3.56 2khaA1 ALA 49 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 2khaA1 GLY 50 H -0.07 -0.09 -0.63 -0.55 8.43 7.10 2khaA1 GLY 50 HA2 -0.04 0.01 0.16 -0.51 4.01 3.63 2khaA1 GLY 50 HA3 -0.03 -0.06 -0.06 -0.51 4.01 3.35 2khaA1 HIS 51 H 0.01 0.05 -0.17 -0.55 8.41 7.75 2khaA1 HIS 51 HA -0.18 0.13 0.78 -0.75 4.63 4.60 2khaA1 HIS 51 HB2 -0.30 -0.09 0.23 -0.04 3.26 3.06 2khaA1 HIS 51 HB3 -0.91 -0.09 0.16 -0.04 3.20 2.32 2khaA1 HIS 51 HD2 -0.18 -0.19 0.05 -0.04 6.97 6.59 2khaA1 HIS 51 HE1 -0.14 -0.01 0.02 -0.04 7.75 7.58 2khaA1 TRP 52 H 0.17 0.42 0.26 -0.55 7.97 8.27 2khaA1 TRP 52 HA 0.24 0.03 0.42 -0.75 4.62 4.55 2khaA1 TRP 52 HB2 0.41 -0.07 0.13 -0.04 3.23 3.66 2khaA1 TRP 52 HB3 0.22 0.02 -0.02 -0.04 3.23 3.41 2khaA1 TRP 52 HD1 0.28 0.02 -0.09 -0.04 7.22 7.39 2khaA1 TRP 52 HE1 -0.07 -0.03 -0.08 -0.04 10.20 9.99 2khaA1 TRP 52 HE3 0.21 -0.04 -0.15 -0.04 7.59 7.57 2khaA1 TRP 52 HZ2 -0.01 0.01 -0.12 -0.04 7.44 7.28 2khaA1 TRP 52 HZ3 0.16 0.01 -0.36 -0.04 7.13 6.90 2khaA1 TRP 52 HH2 0.12 -0.00 -0.17 -0.04 7.19 7.09 2khaA1 ALA 53 H 0.18 0.24 0.32 -0.55 8.40 8.59 2khaA1 ALA 53 HA 0.17 0.41 1.10 -0.75 4.34 5.26 2khaA1 ALA 53 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 2khaA1 ARG 54 H -0.11 0.50 0.11 -0.55 8.46 8.41 2khaA1 ARG 54 HA 0.06 0.17 0.93 -0.75 4.34 4.75 2khaA1 ARG 54 HB2 0.31 0.03 -0.15 -0.04 1.90 2.04 2khaA1 ARG 54 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.73 2khaA1 ARG 54 HG2 0.13 -0.01 -0.06 -0.04 1.67 1.69 2khaA1 ARG 54 HG3 0.24 0.02 -0.03 -0.04 1.67 1.86 2khaA1 ARG 54 HD2 0.33 -0.04 -0.15 -0.04 3.22 3.31 2khaA1 ARG 54 HD3 0.20 -0.02 -0.34 -0.04 3.22 3.02 2khaA1 ASP 55 H 0.03 0.22 0.11 -0.55 8.40 8.20 2khaA1 ASP 55 HA -0.12 0.14 0.89 -0.75 4.63 4.79 2khaA1 ASP 55 HB2 -0.01 0.00 0.04 -0.04 2.71 2.70 2khaA1 ASP 55 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 2khaA1 ILE 56 H -0.00 0.58 0.14 -0.55 8.25 8.42 2khaA1 ILE 56 HA 0.23 0.16 0.75 -0.75 4.18 4.56 2khaA1 ILE 56 HB 0.59 -0.06 0.01 -0.04 1.89 2.38 2khaA1 ILE 56 HG12 0.31 0.04 -0.06 -0.04 1.49 1.75 2khaA1 ILE 56 HG13 0.19 -0.00 -0.14 -0.04 1.21 1.22 2khaA1 ILE 56 HG23 0.53 -0.02 0.00 -0.04 0.93 1.41 2khaA1 ILE 56 HD13 0.53 0.01 -0.15 -0.04 0.88 1.23 2khaA1 THR 57 H 0.33 0.08 0.22 -0.55 8.28 8.36 2khaA1 THR 57 HA 0.43 0.36 1.11 -0.75 4.39 5.53 2khaA1 THR 57 HB 0.17 0.05 0.14 -0.04 4.32 4.64 2khaA1 THR 57 HG23 0.12 -0.02 -0.18 -0.04 1.22 1.11 2khaA1 LYS 58 H 0.23 -0.05 0.16 -0.55 8.42 8.22 2khaA1 LYS 58 HA -0.27 0.26 0.97 -0.75 4.32 4.53 2khaA1 LYS 58 HB2 -0.00 -0.09 0.04 -0.04 1.87 1.78 2khaA1 LYS 58 HB3 -0.09 0.08 0.12 -0.04 1.79 1.86 2khaA1 LYS 58 HG2 -0.12 0.05 0.08 -0.04 1.46 1.43 2khaA1 LYS 58 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.34 2khaA1 LYS 58 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.51 2khaA1 LYS 58 HD3 -0.16 0.18 -0.12 -0.04 1.68 1.53 2khaA1 LYS 58 HE2 -0.18 -0.02 -0.14 -0.04 2.99 2.61 2khaA1 LYS 58 HE3 -0.20 0.00 -0.02 -0.04 2.99 2.73 2khaA1 PRO 59 HA -1.32 -0.02 0.23 -0.51 4.44 2.82 2khaA1 PRO 59 HB2 -0.59 0.01 -0.12 -0.04 2.28 1.54 2khaA1 PRO 59 HB3 -1.19 -0.10 -0.12 -0.04 2.02 0.57 2khaA1 PRO 59 HG2 -0.59 0.04 -0.03 -0.04 2.03 1.41 2khaA1 PRO 59 HG3 -1.83 -0.01 -0.11 -0.04 2.03 0.04 2khaA1 PRO 59 HD2 -0.50 0.14 0.09 -0.04 3.68 3.37 2khaA1 PRO 59 HD3 -0.89 0.32 0.05 -0.04 3.65 3.08 2khaA1 LYS 60 H -0.35 0.03 -0.01 -0.55 8.42 7.53 2khaA1 LYS 60 HA -0.14 0.26 0.96 -0.75 4.32 4.64 2khaA1 LYS 60 HB2 -0.08 0.11 0.20 -0.04 1.87 2.05 2khaA1 LYS 60 HB3 -0.08 0.04 -0.01 -0.04 1.79 1.70 2khaA1 LYS 60 HG2 -0.05 0.05 0.02 -0.04 1.46 1.44 2khaA1 LYS 60 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 2khaA1 LYS 60 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 2khaA1 LYS 60 HD3 -0.06 0.00 0.04 -0.04 1.68 1.63 2khaA1 LYS 60 HE2 -0.04 0.03 0.08 -0.04 2.99 3.03 2khaA1 LYS 60 HE3 -0.04 -0.02 0.05 -0.04 2.99 2.94 2khaA1 GLU 61 H -0.18 -0.02 0.08 -0.55 8.60 7.93 2khaA1 GLU 61 HA -0.13 0.07 0.39 -0.75 4.29 3.86 2khaA1 GLU 61 HB2 -0.08 0.30 0.12 -0.04 2.09 2.40 2khaA1 GLU 61 HB3 -0.07 -0.01 0.03 -0.04 1.99 1.90 2khaA1 GLU 61 HG2 -0.06 -0.02 -0.00 -0.04 2.34 2.22 2khaA1 GLU 61 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.26 2khaA1 GLY 62 H -0.18 0.17 0.08 -0.55 8.43 7.96 2khaA1 GLY 62 HA2 -0.13 0.01 0.34 -0.51 4.01 3.72 2khaA1 GLY 62 HA3 -0.08 0.20 0.47 -0.51 4.01 4.09 2khaA1 ARG 63 H -0.15 -0.22 -0.68 -0.55 8.46 6.87 2khaA1 ARG 63 HA 0.06 0.01 0.82 -0.75 4.34 4.48 2khaA1 ARG 63 HB2 -0.03 0.10 -0.15 -0.04 1.90 1.78 2khaA1 ARG 63 HB3 0.00 0.06 -0.11 -0.04 1.80 1.72 2khaA1 ARG 63 HG2 0.04 -0.07 -0.49 -0.04 1.67 1.11 2khaA1 ARG 63 HG3 0.01 0.24 0.13 -0.04 1.67 2.01 2khaA1 ARG 63 HD2 -0.01 0.00 -0.10 -0.04 3.22 3.08 2khaA1 ARG 63 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.11 2khaA1 TRP 64 H 0.37 0.39 0.24 -0.55 7.97 8.42 2khaA1 TRP 64 HA -0.05 -0.01 0.59 -0.75 4.62 4.39 2khaA1 TRP 64 HB2 -0.60 0.01 -0.04 -0.04 3.23 2.56 2khaA1 TRP 64 HB3 -0.03 0.08 -0.05 -0.04 3.23 3.20 2khaA1 TRP 64 HD1 -0.12 0.12 0.04 -0.04 7.22 7.22 2khaA1 TRP 64 HE1 0.19 -0.14 -0.09 -0.04 10.20 10.11 2khaA1 TRP 64 HE3 0.17 0.07 -0.29 -0.04 7.59 7.50 2khaA1 TRP 64 HZ2 0.21 -0.08 -0.52 -0.04 7.44 7.00 2khaA1 TRP 64 HZ3 0.12 -0.18 -1.07 -0.04 7.13 5.96 2khaA1 TRP 64 HH2 0.11 0.43 -0.82 -0.04 7.19 6.88 2khaA1 THR 65 H 0.21 0.21 0.10 -0.55 8.28 8.25 2khaA1 THR 65 HA 0.06 0.42 0.98 -0.75 4.39 5.09 2khaA1 THR 65 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 2khaA1 THR 65 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.09 2khaA1 PHE 66 H 0.09 0.43 0.01 -0.55 8.34 8.32 2khaA1 PHE 66 HA -0.01 0.21 0.93 -0.75 4.62 4.99 2khaA1 PHE 66 HB2 0.01 0.02 -0.10 -0.04 3.15 3.03 2khaA1 PHE 66 HB3 -0.33 -0.06 0.05 -0.04 3.06 2.68 2khaA1 PHE 66 HD2 -0.56 -0.02 -0.07 -0.04 7.28 6.59 2khaA1 PHE 66 HE2 -0.36 -0.02 -0.12 -0.04 7.38 6.84 2khaA1 PHE 66 HZ 0.38 -0.05 -0.13 -0.04 7.32 7.48 2khaA1 ARG 67 H -0.18 0.24 0.04 -0.55 8.46 8.01 2khaA1 ARG 67 HA -0.37 0.24 0.94 -0.75 4.34 4.39 2khaA1 ARG 67 HB2 -0.13 0.03 0.09 -0.04 1.90 1.85 2khaA1 ARG 67 HB3 -0.15 -0.02 -0.07 -0.04 1.80 1.51 2khaA1 ARG 67 HG2 -0.16 -0.06 -0.04 -0.04 1.67 1.37 2khaA1 ARG 67 HG3 -0.09 0.05 -0.06 -0.04 1.67 1.53 2khaA1 ARG 67 HD2 -0.13 -0.07 -0.17 -0.04 3.22 2.81 2khaA1 ARG 67 HD3 -0.09 0.02 -0.13 -0.04 3.22 2.97 2khaA1 ASP 68 H -0.32 0.65 0.28 -0.55 8.40 8.46 2khaA1 ASP 68 HA -0.18 0.16 0.86 -0.75 4.63 4.73 2khaA1 ASP 68 HB2 -0.48 0.11 -0.11 -0.04 2.71 2.19 2khaA1 ASP 68 HB3 0.13 -0.10 0.14 -0.04 2.70 2.83 2khaA1 ARG 69 H -0.06 0.26 0.04 -0.55 8.46 8.15 2khaA1 ARG 69 HA -0.01 0.12 0.84 -0.75 4.34 4.53 2khaA1 ARG 69 HB2 -0.01 0.11 0.24 -0.04 1.90 2.20 2khaA1 ARG 69 HB3 -0.03 -0.03 0.08 -0.04 1.80 1.78 2khaA1 ARG 69 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.55 2khaA1 ARG 69 HG3 -0.02 0.04 0.01 -0.04 1.67 1.67 2khaA1 ARG 69 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 2khaA1 ARG 69 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.11 2khaA1 ASN 70 H 0.01 0.02 -0.72 -0.55 8.53 7.30 2khaA1 ASN 70 HA 0.00 0.27 0.74 -0.75 4.76 5.02 2khaA1 ASN 70 HB2 0.00 -0.08 -0.07 -0.04 2.88 2.70 2khaA1 ASN 70 HB3 -0.01 0.01 0.13 -0.04 2.79 2.88 2khaA1 ASN 70 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 2khaA1 ASN 70 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 2khaA1 ALA 71 H 0.06 0.20 -0.32 -0.55 8.40 7.79 2khaA1 ALA 71 HA -0.06 0.19 0.80 -0.75 4.34 4.52 2khaA1 ALA 71 HB3 0.32 0.00 -0.04 -0.04 1.41 1.65 2khaA1 LYS 72 H -0.04 0.24 -0.04 -0.55 8.42 8.03 2khaA1 LYS 72 HA 0.05 0.13 0.47 -0.75 4.32 4.22 2khaA1 LYS 72 HB2 -0.00 0.00 0.06 -0.04 1.87 1.88 2khaA1 LYS 72 HB3 -0.01 -0.02 0.19 -0.04 1.79 1.91 2khaA1 LYS 72 HG2 0.03 0.11 -0.08 -0.04 1.46 1.49 2khaA1 LYS 72 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 2khaA1 LYS 72 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2khaA1 LYS 72 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 2khaA1 LYS 72 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2khaA1 LYS 72 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2khaA1 LEU 73 H 0.16 0.47 0.24 -0.55 8.37 8.69 2khaA1 LEU 73 HA 0.14 0.08 0.55 -0.75 4.35 4.37 2khaA1 LEU 73 HB2 0.21 0.05 -0.01 -0.04 1.64 1.85 2khaA1 LEU 73 HB3 0.21 -0.06 0.03 -0.04 1.64 1.78 2khaA1 LEU 73 HG 0.25 0.15 -0.18 -0.04 1.64 1.82 2khaA1 LEU 73 HD13 0.26 0.00 0.01 -0.04 0.93 1.17 2khaA1 LEU 73 HD23 0.51 -0.02 -0.17 -0.04 0.89 1.17 2khaA1 LYS 74 H 0.16 0.15 0.14 -0.55 8.42 8.32 2khaA1 LYS 74 HA 0.27 0.17 0.78 -0.75 4.32 4.79 2khaA1 LYS 74 HB2 0.10 -0.05 -0.00 -0.04 1.87 1.88 2khaA1 LYS 74 HB3 0.10 0.05 0.02 -0.04 1.79 1.92 2khaA1 LYS 74 HG2 0.08 -0.02 0.01 -0.04 1.46 1.49 2khaA1 LYS 74 HG3 0.10 0.19 -0.53 -0.04 1.46 1.18 2khaA1 LYS 74 HD2 0.05 0.04 -0.09 -0.04 1.69 1.64 2khaA1 LYS 74 HD3 0.06 -0.04 -0.07 -0.04 1.68 1.59 2khaA1 LYS 74 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2khaA1 LYS 74 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 2khaA1 LEU 75 H 0.22 0.13 0.11 -0.55 8.37 8.29 2khaA1 LEU 75 HA 0.21 0.30 0.21 -0.75 4.35 4.32 2khaA1 LEU 75 HB2 0.12 -0.01 0.15 -0.04 1.64 1.87 2khaA1 LEU 75 HB3 0.08 0.00 -0.04 -0.04 1.64 1.65 2khaA1 LEU 75 HG 0.28 0.04 0.10 -0.04 1.64 2.02 2khaA1 LEU 75 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.93 2khaA1 LEU 75 HD23 0.06 0.02 0.10 -0.04 0.89 1.02 2khaA1 GLY 76 H 0.01 0.05 -0.08 -0.55 8.43 7.86 2khaA1 GLY 76 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 2khaA1 GLY 76 HA3 0.03 0.20 0.68 -0.51 4.01 4.41 2khaA1 ASP 77 H 0.04 0.40 -0.60 -0.55 8.40 7.69 2khaA1 ASP 77 HA 0.06 0.04 0.40 -0.75 4.63 4.37 2khaA1 ASP 77 HB2 0.08 0.08 0.08 -0.04 2.71 2.91 2khaA1 ASP 77 HB3 0.07 -0.03 0.03 -0.04 2.70 2.72 2khaA1 LYS 78 H 0.10 0.12 0.25 -0.55 8.42 8.33 2khaA1 LYS 78 HA -0.09 0.19 1.07 -0.75 4.32 4.73 2khaA1 LYS 78 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 2khaA1 LYS 78 HB3 0.18 -0.09 0.08 -0.04 1.79 1.92 2khaA1 LYS 78 HG2 -0.11 -0.02 0.04 -0.04 1.46 1.33 2khaA1 LYS 78 HG3 -0.44 0.12 0.16 -0.04 1.46 1.27 2khaA1 LYS 78 HD2 -0.14 -0.02 0.03 -0.04 1.69 1.52 2khaA1 LYS 78 HD3 -0.16 0.06 0.24 -0.04 1.68 1.78 2khaA1 LYS 78 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 2khaA1 LYS 78 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 2khaA1 ILE 79 H -0.09 0.80 0.42 -0.55 8.25 8.83 2khaA1 ILE 79 HA 0.32 0.20 1.01 -0.75 4.18 4.95 2khaA1 ILE 79 HB 0.43 -0.01 -0.05 -0.04 1.89 2.22 2khaA1 ILE 79 HG12 0.37 -0.01 -0.21 -0.04 1.49 1.60 2khaA1 ILE 79 HG13 0.57 0.06 -0.12 -0.04 1.21 1.68 2khaA1 ILE 79 HG23 0.40 -0.04 -0.36 -0.04 0.93 0.89 2khaA1 ILE 79 HD13 0.45 0.03 -0.47 -0.04 0.88 0.84 2khaA1 TYR 80 H 0.49 0.48 0.20 -0.55 8.29 8.91 2khaA1 TYR 80 HA 0.28 0.35 0.86 -0.75 4.56 5.29 2khaA1 TYR 80 HB2 0.20 0.18 -0.01 -0.04 3.06 3.39 2khaA1 TYR 80 HB3 0.16 -0.05 0.02 -0.04 2.98 3.06 2khaA1 TYR 80 HD2 0.12 -0.01 -0.16 -0.04 7.15 7.07 2khaA1 TYR 80 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.81 2khaA1 PHE 81 H 0.06 0.51 0.10 -0.55 8.34 8.46 2khaA1 PHE 81 HA 0.10 0.12 0.76 -0.75 4.62 4.84 2khaA1 PHE 81 HB2 -0.62 0.13 0.16 -0.04 3.15 2.78 2khaA1 PHE 81 HB3 -0.02 -0.10 -0.03 -0.04 3.06 2.87 2khaA1 PHE 81 HD2 -0.26 -0.09 -0.42 -0.04 7.28 6.46 2khaA1 PHE 81 HE2 0.15 -0.06 -0.32 -0.04 7.38 7.11 2khaA1 PHE 81 HZ 0.09 0.18 -0.07 -0.04 7.32 7.48 2khaA1 TRP 82 H -0.29 0.79 0.35 -0.55 7.97 8.27 2khaA1 TRP 82 HA -0.22 0.35 0.69 -0.75 4.62 4.70 2khaA1 TRP 82 HB2 -0.09 -0.02 -0.05 -0.04 3.23 3.02 2khaA1 TRP 82 HB3 -0.09 -0.07 -0.02 -0.04 3.23 3.02 2khaA1 TRP 82 HD1 0.03 -0.06 -0.11 -0.04 7.22 7.04 2khaA1 TRP 82 HE1 0.28 0.09 -0.08 -0.04 10.20 10.44 2khaA1 TRP 82 HE3 -0.11 0.05 -0.49 -0.04 7.59 7.00 2khaA1 TRP 82 HZ2 -0.36 0.04 -0.19 -0.04 7.44 6.88 2khaA1 TRP 82 HZ3 -0.22 -0.02 -0.22 -0.04 7.13 6.62 2khaA1 TRP 82 HH2 -0.35 0.00 -0.15 -0.04 7.19 6.65 2khaA1 THR 83 H 0.07 0.27 0.08 -0.55 8.28 8.16 2khaA1 THR 83 HA -0.45 0.33 1.13 -0.75 4.39 4.65 2khaA1 THR 83 HB 0.06 0.05 -0.02 -0.04 4.32 4.37 2khaA1 THR 83 HG23 0.17 0.00 -0.13 -0.04 1.22 1.21 2khaA1 TYR 84 H -0.28 0.90 0.36 -0.55 8.29 8.72 2khaA1 TYR 84 HA 0.02 0.27 1.04 -0.75 4.56 5.14 2khaA1 TYR 84 HB2 0.33 0.01 -0.21 -0.04 3.06 3.15 2khaA1 TYR 84 HB3 -0.06 -0.07 0.07 -0.04 2.98 2.88 2khaA1 TYR 84 HD2 -0.01 -0.00 -0.31 -0.04 7.15 6.80 2khaA1 TYR 84 HE2 -0.09 -0.02 -0.28 -0.04 6.85 6.42 2khaA1 VAL 85 H -0.27 0.68 0.41 -0.55 8.24 8.51 2khaA1 VAL 85 HA -0.44 0.54 1.32 -0.75 4.13 4.79 2khaA1 VAL 85 HB -0.64 -0.03 0.06 -0.04 2.12 1.46 2khaA1 VAL 85 HG13 -0.27 0.06 0.02 -0.04 0.97 0.75 2khaA1 VAL 85 HG23 -1.48 -0.06 -0.18 -0.04 0.95 -0.82 2khaA1 ILE 86 H -0.30 0.21 0.30 -0.55 8.25 7.91 2khaA1 ILE 86 HA -0.32 0.15 0.71 -0.75 4.18 3.97 2khaA1 ILE 86 HB -0.07 -0.11 0.24 -0.04 1.89 1.91 2khaA1 ILE 86 HG12 -0.46 0.07 -0.48 -0.04 1.49 0.58 2khaA1 ILE 86 HG13 -0.15 0.05 -0.11 -0.04 1.21 0.95 2khaA1 ILE 86 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2khaA1 ILE 86 HD13 -0.60 0.04 -0.11 -0.04 0.88 0.17 2khaA1 LYS 87 H -0.06 0.50 -0.24 -0.55 8.42 8.07 2khaA1 LYS 87 HA 0.29 0.14 0.83 -0.75 4.32 4.83 2khaA1 LYS 87 HB2 0.52 -0.05 0.01 -0.04 1.87 2.30 2khaA1 LYS 87 HB3 0.26 0.07 0.19 -0.04 1.79 2.27 2khaA1 LYS 87 HG2 0.21 0.10 0.06 -0.04 1.46 1.78 2khaA1 LYS 87 HG3 0.42 0.05 -0.18 -0.04 1.46 1.71 2khaA1 LYS 87 HD2 0.25 -0.02 0.03 -0.04 1.69 1.91 2khaA1 LYS 87 HD3 0.22 -0.04 0.08 -0.04 1.68 1.90 2khaA1 LYS 87 HE2 0.08 0.04 0.05 -0.04 2.99 3.12 2khaA1 LYS 87 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 2khaA1 ASP 88 H 0.08 0.15 -0.43 -0.55 8.40 7.65 2khaA1 ASP 88 HA 0.05 0.01 0.29 -0.75 4.63 4.22 2khaA1 ASP 88 HB2 0.07 0.02 -0.32 -0.04 2.71 2.44 2khaA1 ASP 88 HB3 0.06 0.13 0.36 -0.04 2.70 3.21 2khaA1 GLY 89 H 0.00 0.03 -0.03 -0.55 8.43 7.89 2khaA1 GLY 89 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.76 2khaA1 GLY 89 HA3 0.01 0.16 0.44 -0.51 4.01 4.11 2khaA1 LEU 90 H -0.06 -0.15 -0.61 -0.55 8.37 7.01 2khaA1 LEU 90 HA -0.15 0.21 0.69 -0.75 4.35 4.35 2khaA1 LEU 90 HB2 0.08 -0.05 0.08 -0.04 1.64 1.71 2khaA1 LEU 90 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 2khaA1 LEU 90 HG 0.03 0.13 -0.79 -0.04 1.64 0.98 2khaA1 LEU 90 HD13 0.11 -0.02 0.01 -0.04 0.93 1.00 2khaA1 LEU 90 HD23 0.03 0.00 -0.01 -0.04 0.89 0.88 2khaA1 GLY 91 H -0.23 0.15 -0.02 -0.55 8.43 7.78 2khaA1 GLY 91 HA2 -0.56 0.09 0.74 -0.51 4.01 3.77 2khaA1 GLY 91 HA3 -0.41 0.05 0.42 -0.51 4.01 3.56 2khaA1 TYR 92 H -0.27 0.31 0.32 -0.55 8.29 8.10 2khaA1 TYR 92 HA 0.13 0.13 0.66 -0.75 4.56 4.74 2khaA1 TYR 92 HB2 -0.06 -0.06 -0.12 -0.04 3.06 2.78 2khaA1 TYR 92 HB3 -0.01 0.01 0.11 -0.04 2.98 3.05 2khaA1 TYR 92 HD2 -0.05 -0.08 -0.13 -0.04 7.15 6.84 2khaA1 TYR 92 HE2 0.10 -0.05 -0.09 -0.04 6.85 6.77 2khaA1 ARG 93 H 0.19 0.21 0.24 -0.55 8.46 8.54 2khaA1 ARG 93 HA 0.25 0.30 1.34 -0.75 4.34 5.48 2khaA1 ARG 93 HB2 0.34 0.07 0.00 -0.04 1.90 2.27 2khaA1 ARG 93 HB3 0.28 -0.09 -0.05 -0.04 1.80 1.90 2khaA1 ARG 93 HG2 0.04 -0.03 0.15 -0.04 1.67 1.79 2khaA1 ARG 93 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.50 2khaA1 ARG 93 HD2 -0.23 0.02 -0.04 -0.04 3.22 2.93 2khaA1 ARG 93 HD3 -0.27 0.01 -0.09 -0.04 3.22 2.83 2khaA1 GLN 94 H 0.16 0.56 0.29 -0.55 8.47 8.92 2khaA1 GLN 94 HA 0.04 0.23 0.97 -0.75 4.36 4.84 2khaA1 GLN 94 HB2 0.08 0.18 0.03 -0.04 2.15 2.40 2khaA1 GLN 94 HB3 0.08 -0.20 0.29 -0.04 2.02 2.15 2khaA1 GLN 94 HG2 -0.02 0.09 0.04 -0.04 2.40 2.47 2khaA1 GLN 94 HG3 0.02 0.12 0.07 -0.04 2.39 2.57 2khaA1 GLN 94 HE21 -0.00 0.09 0.05 -0.04 6.97 7.07 2khaA1 GLN 94 HE22 0.07 -0.02 0.10 -0.04 7.69 7.80 2khaA1 ASP 95 H 0.04 0.24 -0.11 -0.55 8.40 8.03 2khaA1 ASP 95 HA 0.15 0.07 0.79 -0.75 4.63 4.88 2khaA1 ASP 95 HB2 -0.04 -0.04 0.17 -0.04 2.71 2.75 2khaA1 ASP 95 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 2khaA1 ASN 96 H 0.03 0.12 0.23 -0.55 8.53 8.37 2khaA1 ASN 96 HA 0.03 0.01 0.42 -0.75 4.76 4.47 2khaA1 ASN 96 HB2 -0.01 -0.07 -0.02 -0.04 2.88 2.74 2khaA1 ASN 96 HB3 -0.02 0.23 -0.00 -0.04 2.79 2.96 2khaA1 ASN 96 HD21 0.04 -0.00 0.15 -0.04 7.03 7.18 2khaA1 ASN 96 HD22 0.05 -0.03 0.10 -0.04 7.74 7.81 2khaA1 GLY 97 H -0.22 0.24 -0.25 -0.55 8.43 7.66 2khaA1 GLY 97 HA2 -0.23 0.09 0.47 -0.51 4.01 3.83 2khaA1 GLY 97 HA3 -0.90 0.01 0.27 -0.51 4.01 2.88 2khaA1 GLU 98 H -0.06 0.24 0.24 -0.55 8.60 8.47 2khaA1 GLU 98 HA 0.12 0.22 0.61 -0.75 4.29 4.49 2khaA1 GLU 98 HB2 -0.01 0.04 -0.18 -0.04 2.09 1.90 2khaA1 GLU 98 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.85 2khaA1 GLU 98 HG2 -0.48 -0.03 0.26 -0.04 2.34 2.05 2khaA1 GLU 98 HG3 -0.53 0.07 0.32 -0.04 2.34 2.16 2khaA1 TRP 99 H 0.15 0.40 0.31 -0.55 7.97 8.28 2khaA1 TRP 99 HA 0.04 0.15 0.64 -0.75 4.62 4.70 2khaA1 TRP 99 HB2 0.13 0.12 -0.14 -0.04 3.23 3.30 2khaA1 TRP 99 HB3 -0.02 -0.07 -0.12 -0.04 3.23 2.99 2khaA1 TRP 99 HD1 0.01 0.05 0.15 -0.04 7.22 7.39 2khaA1 TRP 99 HE1 -0.06 0.06 0.00 -0.04 10.20 10.17 2khaA1 TRP 99 HE3 -0.13 -0.13 -0.30 -0.04 7.59 6.99 2khaA1 TRP 99 HZ2 -0.16 -0.29 0.03 -0.04 7.44 6.98 2khaA1 TRP 99 HZ3 -0.14 -0.07 -0.19 -0.04 7.13 6.70 2khaA1 TRP 99 HH2 -0.29 -0.06 -0.14 -0.04 7.19 6.66 2khaA1 THR 100 H -1.58 0.19 0.18 -0.55 8.28 6.51 2khaA1 THR 100 HA -0.48 0.23 1.02 -0.75 4.39 4.41 2khaA1 THR 100 HB -0.37 0.06 0.05 -0.04 4.32 4.01 2khaA1 THR 100 HG23 -0.62 0.01 -0.04 -0.04 1.22 0.52 2khaA1 VAL 101 H -0.41 0.32 0.25 -0.55 8.24 7.85 2khaA1 VAL 101 HA -0.80 0.25 0.86 -0.75 4.13 3.68 2khaA1 VAL 101 HB -0.09 0.04 0.04 -0.04 2.12 2.07 2khaA1 VAL 101 HG13 -0.04 -0.08 -0.19 -0.04 0.97 0.62 2khaA1 VAL 101 HG23 -0.08 -0.06 -0.52 -0.04 0.95 0.26 2khaA1 THR 102 H -0.28 0.07 0.12 -0.55 8.28 7.65 2khaA1 THR 102 HA 0.04 -0.09 0.54 -0.75 4.39 4.12 2khaA1 THR 102 HB -0.07 0.07 -0.00 -0.04 4.32 4.28 2khaA1 THR 102 HG23 -0.00 0.01 0.11 -0.04 1.22 1.29 2khaA1 GLU 103 H -0.22 0.06 -0.63 -0.55 8.60 7.26 2khaA1 GLU 103 HA 0.16 0.18 0.86 -0.75 4.29 4.74 2khaA1 GLU 103 HB2 0.05 0.01 -0.00 -0.04 2.09 2.11 2khaA1 GLU 103 HB3 -0.01 0.03 -0.15 -0.04 1.99 1.83 2khaA1 GLU 103 HG2 -0.15 -0.07 -0.10 -0.04 2.34 1.98 2khaA1 GLU 103 HG3 -0.08 0.00 -0.13 -0.04 2.34 2.09 2khaA1 PHE 104 H 0.27 0.16 0.08 -0.55 8.34 8.30 2khaA1 PHE 104 HA 0.15 0.17 1.01 -0.75 4.62 5.20 2khaA1 PHE 104 HB2 -0.03 -0.06 -0.05 -0.04 3.15 2.98 2khaA1 PHE 104 HB3 0.14 0.14 -0.11 -0.04 3.06 3.19 2khaA1 PHE 104 HD2 0.18 -0.07 -0.58 -0.04 7.28 6.76 2khaA1 PHE 104 HE2 0.11 0.05 -0.15 -0.04 7.38 7.35 2khaA1 PHE 104 HZ 0.11 -0.09 -0.29 -0.04 7.32 7.01 2khaA1 VAL 105 H 0.17 0.73 0.17 -0.55 8.24 8.76 2khaA1 VAL 105 HA 0.09 -0.10 0.82 -0.75 4.13 4.19 2khaA1 VAL 105 HB 0.05 -0.02 -0.38 -0.04 2.12 1.72 2khaA1 VAL 105 HG13 0.09 -0.01 -0.22 -0.04 0.97 0.78 2khaA1 VAL 105 HG23 0.04 0.03 -0.43 -0.04 0.95 0.55 2khaA1 ASN 106 H 0.05 1.24 0.34 -0.55 8.53 9.61 2khaA1 ASN 106 HA 0.06 0.16 0.68 -0.75 4.76 4.91 2khaA1 ASN 106 HB2 0.02 0.20 0.17 -0.04 2.88 3.24 2khaA1 ASN 106 HB3 0.02 -0.24 0.05 -0.04 2.79 2.59 2khaA1 ASN 106 HD21 -0.00 0.07 0.04 -0.04 7.03 7.09 2khaA1 ASN 106 HD22 0.03 -0.10 0.13 -0.04 7.74 7.76 2khaA1 GLU 107 H 0.05 0.23 0.19 -0.55 8.60 8.52 2khaA1 GLU 107 HA 0.03 0.10 0.31 -0.75 4.29 3.96 2khaA1 GLU 107 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2khaA1 GLU 107 HB3 0.04 0.07 0.14 -0.04 1.99 2.20 2khaA1 GLU 107 HG2 0.04 0.01 0.08 -0.04 2.34 2.43 2khaA1 GLU 107 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 2khaA1 ASP 108 H 0.02 -0.11 -0.72 -0.55 8.40 7.05 2khaA1 ASP 108 HA 0.00 0.12 0.41 -0.75 4.63 4.41 2khaA1 ASP 108 HB2 0.01 -0.07 0.03 -0.04 2.71 2.63 2khaA1 ASP 108 HB3 0.01 0.02 -0.12 -0.04 2.70 2.56 2khaA1 GLY 109 H 0.01 0.38 -0.16 -0.55 8.43 8.11 2khaA1 GLY 109 HA2 -0.00 0.02 0.15 -0.51 4.01 3.67 2khaA1 GLY 109 HA3 -0.00 0.22 0.87 -0.51 4.01 4.58 2khaA1 THR 110 H 0.02 -0.02 0.15 -0.55 8.28 7.88 2khaA1 THR 110 HA 0.02 0.26 0.79 -0.75 4.39 4.71 2khaA1 THR 110 HB 0.02 0.06 0.09 -0.04 4.32 4.44 2khaA1 THR 110 HG23 0.01 0.04 -0.34 -0.04 1.22 0.89 2khaA1 PRO 111 HA 0.07 0.03 0.36 -0.51 4.44 4.38 2khaA1 PRO 111 HB2 0.03 0.04 0.10 -0.04 2.28 2.41 2khaA1 PRO 111 HB3 0.05 0.03 0.06 -0.04 2.02 2.11 2khaA1 PRO 111 HG2 0.04 0.07 0.08 -0.04 2.03 2.18 2khaA1 PRO 111 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 2khaA1 PRO 111 HD2 0.03 0.13 0.19 -0.04 3.68 3.99 2khaA1 PRO 111 HD3 0.03 0.20 0.20 -0.04 3.65 4.04 2khaA1 ALA 112 H 0.06 0.89 0.57 -0.55 8.40 9.38 2khaA1 ALA 112 HA -0.00 0.19 0.87 -0.75 4.34 4.63 2khaA1 ALA 112 HB3 -0.02 -0.02 -0.00 -0.04 1.41 1.33 2khaA1 ASP 113 H 0.02 0.19 -0.34 -0.55 8.40 7.72 2khaA1 ASP 113 HA -0.03 0.18 0.96 -0.75 4.63 4.98 2khaA1 ASP 113 HB2 0.08 -0.15 0.07 -0.04 2.71 2.67 2khaA1 ASP 113 HB3 0.04 0.02 0.22 -0.04 2.70 2.94 2khaA1 THR 114 H -0.03 0.24 -0.05 -0.55 8.28 7.89 2khaA1 THR 114 HA -0.00 0.24 0.86 -0.75 4.39 4.73 2khaA1 THR 114 HB -0.01 0.02 -0.07 -0.04 4.32 4.22 2khaA1 THR 114 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 2khaA1 SER 115 H -0.01 0.11 -0.31 -0.55 8.46 7.71 2khaA1 SER 115 HA -0.01 0.00 0.28 -0.75 4.49 4.02 2khaA1 SER 115 HB2 -0.01 0.24 -0.09 -0.04 3.95 4.05 2khaA1 SER 115 HB3 -0.01 -0.00 0.22 -0.04 3.93 4.10 2khaA1 LEU 116 H -0.03 0.03 -0.17 -0.55 8.37 7.65 2khaA1 LEU 116 HA -0.02 0.22 0.76 -0.75 4.35 4.55 2khaA1 LEU 116 HB2 -0.04 -0.13 -0.08 -0.04 1.64 1.35 2khaA1 LEU 116 HB3 -0.04 0.01 0.07 -0.04 1.64 1.64 2khaA1 LEU 116 HG -0.02 0.18 -0.01 -0.04 1.64 1.75 2khaA1 LEU 116 HD13 -0.02 0.07 -0.15 -0.04 0.93 0.78 2khaA1 LEU 116 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2khaA1 GLU 117 H -0.02 0.19 -0.06 -0.55 8.60 8.16 2khaA1 GLU 117 HA -0.04 0.16 0.69 -0.75 4.29 4.34 2khaA1 GLU 117 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 2khaA1 GLU 117 HB3 -0.01 0.03 0.11 -0.04 1.99 2.08 2khaA1 GLU 117 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.24 2khaA1 GLU 117 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 2khaA1 PRO 118 HA -0.01 0.08 0.13 -0.51 4.44 4.13 2khaA1 PRO 118 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 2khaA1 PRO 118 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2khaA1 PRO 118 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2khaA1 PRO 118 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 2khaA1 PRO 118 HD2 -0.03 0.05 0.20 -0.04 3.68 3.85 2khaA1 PRO 118 HD3 -0.06 0.44 0.39 -0.04 3.65 4.37