============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 5 1.040 28.642 -37.066 20.331 -99.200 -91.000 TRP6 5 1.020 26.800 -35.614 20.078 -99.200 -91.000 TYR 17 0.840 19.585 -32.811 25.780 -99.200 -91.000 TYR 18 0.840 22.132 -40.025 23.403 -99.200 -91.000 PHE 19 1.000 26.212 -29.744 25.368 -99.200 -91.000 HIS 21 0.900 33.393 -32.318 26.365 -99.200 -91.000 TRP 28 1.040 15.568 -34.061 19.633 -99.200 -91.000 TRP6 28 1.020 15.134 -33.768 21.934 -99.200 -91.000 HIS 41 0.900 34.505 -19.342 10.299 -99.200 -91.000 HIS 46 0.900 33.047 -11.521 21.574 -99.200 -91.000 TRP 55 1.040 32.592 -9.212 5.315 -99.200 -91.000 TRP6 55 1.020 30.375 -8.835 4.488 -99.200 -91.000 TYR 74 0.840 22.866 -14.808 12.023 -99.200 -91.000 PHE 85 1.000 27.423 -22.706 7.829 -99.200 -91.000 PHE 92 1.000 22.464 -11.764 7.846 -99.200 -91.000 PHE 107 1.000 40.154 -27.049 9.313 -99.200 -91.000 PHE 116 1.000 36.971 -23.129 12.955 -99.200 -91.000 PHE 121 1.000 40.851 -32.170 12.467 -99.200 -91.000 PHE 133 1.000 31.193 -18.826 23.102 -99.200 -91.000 HIS 139 0.900 34.877 -19.074 14.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kafA1 LEU 7 HA -0.03 -0.02 0.18 -0.75 4.35 3.73 3kafA1 LEU 7 HB2 0.13 0.02 -0.05 -0.04 1.64 1.71 3kafA1 LEU 7 HB3 0.08 -0.02 -0.10 -0.04 1.64 1.55 3kafA1 LEU 7 HG 0.04 -0.02 0.01 -0.04 1.64 1.62 3kafA1 LEU 7 HD13 0.24 -0.02 -0.11 -0.04 0.93 1.00 3kafA1 LEU 7 HD23 -0.24 0.00 -0.02 -0.04 0.89 0.59 3kafA1 PRO 8 HA 0.08 0.08 0.17 -0.51 4.44 4.26 3kafA1 PRO 8 HB2 0.23 0.07 0.08 -0.04 2.28 2.62 3kafA1 PRO 8 HB3 0.07 0.03 0.11 -0.04 2.02 2.18 3kafA1 PRO 8 HG2 -0.11 -0.04 -0.11 -0.04 2.03 1.73 3kafA1 PRO 8 HG3 -0.05 0.05 -0.01 -0.04 2.03 1.99 3kafA1 PRO 8 HD2 -0.07 0.03 -0.03 -0.04 3.68 3.57 3kafA1 PRO 8 HD3 -0.11 0.15 0.12 -0.04 3.65 3.78 3kafA1 PRO 9 HA 0.05 0.01 0.40 -0.51 4.44 4.39 3kafA1 PRO 9 HB2 0.00 0.04 0.22 -0.04 2.28 2.49 3kafA1 PRO 9 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 3kafA1 PRO 9 HG2 0.06 0.13 0.12 -0.04 2.03 2.30 3kafA1 PRO 9 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 3kafA1 PRO 9 HD2 0.17 0.11 0.16 -0.04 3.68 4.08 3kafA1 PRO 9 HD3 0.09 0.09 0.21 -0.04 3.65 4.00 3kafA1 GLY 10 H 0.06 0.25 0.33 -0.55 8.43 8.53 3kafA1 GLY 10 HA2 0.12 0.03 0.36 -0.51 4.01 4.01 3kafA1 GLY 10 HA3 -0.35 -0.09 0.41 -0.51 4.01 3.48 3kafA1 TRP 11 H 0.24 0.39 -0.14 -0.55 7.97 7.92 3kafA1 TRP 11 HA 0.04 0.23 0.77 -0.75 4.62 4.90 3kafA1 TRP 11 HB2 0.01 0.09 -0.19 -0.04 3.23 3.10 3kafA1 TRP 11 HB3 0.05 -0.04 -0.10 -0.04 3.23 3.11 3kafA1 TRP 11 HD1 -0.04 -0.03 -0.38 -0.04 7.22 6.73 3kafA1 TRP 11 HE1 -0.06 0.05 -0.10 -0.04 10.20 10.06 3kafA1 TRP 11 HE3 0.10 -0.02 -0.22 -0.04 7.59 7.41 3kafA1 TRP 11 HZ2 -0.06 -0.00 -0.11 -0.04 7.44 7.23 3kafA1 TRP 11 HZ3 0.07 0.10 -0.66 -0.04 7.13 6.59 3kafA1 TRP 11 HH2 -0.03 -0.06 -0.28 -0.04 7.19 6.78 3kafA1 GLU 12 H 0.50 0.28 0.29 -0.55 8.60 9.13 3kafA1 GLU 12 HA 0.21 0.08 0.73 -0.75 4.29 4.56 3kafA1 GLU 12 HB2 0.14 0.03 0.02 -0.04 2.09 2.23 3kafA1 GLU 12 HB3 0.22 0.00 -0.19 -0.04 1.99 1.98 3kafA1 GLU 12 HG2 0.06 0.11 -0.69 -0.04 2.34 1.79 3kafA1 GLU 12 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.29 3kafA1 LYS 13 H 0.12 0.12 0.16 -0.55 8.42 8.27 3kafA1 LYS 13 HA -0.24 0.19 0.74 -0.75 4.32 4.25 3kafA1 LYS 13 HB2 0.01 -0.04 0.17 -0.04 1.87 1.97 3kafA1 LYS 13 HB3 -0.10 0.01 -0.01 -0.04 1.79 1.65 3kafA1 LYS 13 HG2 -0.17 0.07 0.07 -0.04 1.46 1.40 3kafA1 LYS 13 HG3 0.16 -0.00 0.06 -0.04 1.46 1.64 3kafA1 LYS 13 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3kafA1 LYS 13 HD3 -0.08 0.01 0.02 -0.04 1.68 1.59 3kafA1 LYS 13 HE2 0.17 0.03 0.01 -0.04 2.99 3.16 3kafA1 LYS 13 HE3 0.11 0.00 0.01 -0.04 2.99 3.08 3kafA1 ALA 14 H -0.46 0.60 0.35 -0.55 8.40 8.35 3kafA1 ALA 14 HA -0.19 0.11 0.62 -0.75 4.34 4.13 3kafA1 ALA 14 HB3 -0.71 0.01 -0.10 -0.04 1.41 0.56 3kafA1 MET 15 H -0.03 0.22 0.13 -0.55 8.47 8.24 3kafA1 MET 15 HA 0.11 0.20 0.78 -0.75 4.52 4.86 3kafA1 MET 15 HB2 0.00 -0.01 -0.12 -0.04 2.15 1.99 3kafA1 MET 15 HB3 0.05 -0.00 -0.07 -0.04 2.03 1.96 3kafA1 MET 15 HG2 0.04 0.02 -0.12 -0.04 2.63 2.53 3kafA1 MET 15 HG3 0.08 -0.08 -0.18 -0.04 2.56 2.35 3kafA1 MET 15 HE3 -0.00 -0.01 -0.11 -0.04 2.10 1.94 3kafA1 SER 16 H 0.24 0.35 0.10 -0.55 8.46 8.60 3kafA1 SER 16 HA 0.15 0.13 0.56 -0.75 4.49 4.58 3kafA1 SER 16 HB2 0.31 0.22 0.11 -0.04 3.95 4.55 3kafA1 SER 16 HB3 0.21 -0.28 0.25 -0.04 3.93 4.07 3kafA1 ARG 17 H 0.05 0.17 0.20 -0.55 8.46 8.32 3kafA1 ARG 17 HA 0.04 0.16 0.50 -0.75 4.34 4.29 3kafA1 ARG 17 HB2 0.02 0.05 -0.02 -0.04 1.90 1.90 3kafA1 ARG 17 HB3 0.02 0.06 0.09 -0.04 1.80 1.93 3kafA1 ARG 17 HG2 0.01 -0.09 0.22 -0.04 1.67 1.77 3kafA1 ARG 17 HG3 0.01 -0.00 0.08 -0.04 1.67 1.72 3kafA1 ARG 17 HD2 -0.01 0.02 0.04 -0.04 3.22 3.22 3kafA1 ARG 17 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 3kafA1 SER 18 H 0.04 0.02 0.02 -0.55 8.46 8.00 3kafA1 SER 18 HA 0.02 0.17 0.56 -0.75 4.49 4.49 3kafA1 SER 18 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 3kafA1 SER 18 HB3 0.05 -0.03 0.05 -0.04 3.93 3.96 3kafA1 SER 19 H 0.08 -0.13 -0.29 -0.55 8.46 7.58 3kafA1 SER 19 HA 0.02 0.23 0.37 -0.75 4.49 4.35 3kafA1 SER 19 HB2 0.02 0.05 -0.03 -0.04 3.95 3.95 3kafA1 SER 19 HB3 0.14 -0.10 0.09 -0.04 3.93 4.02 3kafA1 GLY 20 H 0.09 0.17 0.02 -0.55 8.43 8.16 3kafA1 GLY 20 HA2 0.06 0.09 0.30 -0.51 4.01 3.95 3kafA1 GLY 20 HA3 0.04 0.16 0.63 -0.51 4.01 4.33 3kafA1 ARG 21 H 0.13 -0.06 -0.10 -0.55 8.46 7.88 3kafA1 ARG 21 HA 0.08 0.19 0.83 -0.75 4.34 4.69 3kafA1 ARG 21 HB2 0.09 -0.12 0.01 -0.04 1.90 1.84 3kafA1 ARG 21 HB3 0.16 0.16 -0.10 -0.04 1.80 1.97 3kafA1 ARG 21 HG2 -0.00 0.04 -0.00 -0.04 1.67 1.67 3kafA1 ARG 21 HG3 -0.03 0.04 -0.16 -0.04 1.67 1.48 3kafA1 ARG 21 HD2 -0.20 0.05 -0.03 -0.04 3.22 2.99 3kafA1 ARG 21 HD3 -0.15 0.01 -0.03 -0.04 3.22 3.01 3kafA1 VAL 22 H 0.09 0.15 0.17 -0.55 8.24 8.10 3kafA1 VAL 22 HA 0.02 0.24 0.78 -0.75 4.13 4.41 3kafA1 VAL 22 HB -0.00 -0.04 0.21 -0.04 2.12 2.25 3kafA1 VAL 22 HG13 -0.37 0.02 0.02 -0.04 0.97 0.60 3kafA1 VAL 22 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.97 3kafA1 TYR 23 H 0.08 0.22 0.22 -0.55 8.29 8.26 3kafA1 TYR 23 HA 0.08 0.30 0.86 -0.75 4.56 5.05 3kafA1 TYR 23 HB2 -0.40 0.18 0.15 -0.04 3.06 2.95 3kafA1 TYR 23 HB3 -0.51 -0.09 -0.01 -0.04 2.98 2.33 3kafA1 TYR 23 HD2 -0.04 0.13 -0.13 -0.04 7.15 7.07 3kafA1 TYR 23 HE2 -0.01 0.04 -0.46 -0.04 6.85 6.38 3kafA1 TYR 24 H 0.25 0.67 0.30 -0.55 8.29 8.96 3kafA1 TYR 24 HA 0.06 0.24 0.88 -0.75 4.56 4.99 3kafA1 TYR 24 HB2 -0.11 0.03 -0.03 -0.04 3.06 2.92 3kafA1 TYR 24 HB3 0.15 -0.04 0.02 -0.04 2.98 3.06 3kafA1 TYR 24 HD2 0.03 0.03 -0.45 -0.04 7.15 6.73 3kafA1 TYR 24 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.73 3kafA1 PHE 25 H 0.50 0.51 0.31 -0.55 8.34 9.11 3kafA1 PHE 25 HA 0.19 0.24 0.97 -0.75 4.62 5.27 3kafA1 PHE 25 HB2 0.02 -0.05 -0.14 -0.04 3.15 2.94 3kafA1 PHE 25 HB3 0.01 0.00 -0.00 -0.04 3.06 3.03 3kafA1 PHE 25 HD2 0.07 -0.03 -0.19 -0.04 7.28 7.09 3kafA1 PHE 25 HE2 0.04 -0.00 -0.11 -0.04 7.38 7.27 3kafA1 PHE 25 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 3kafA1 ASN 26 H -1.03 0.78 0.21 -0.55 8.53 7.94 3kafA1 ASN 26 HA -0.83 0.46 1.08 -0.75 4.76 4.71 3kafA1 ASN 26 HB2 -2.47 0.05 -0.06 -0.04 2.88 0.37 3kafA1 ASN 26 HB3 -0.96 -0.27 0.16 -0.04 2.79 1.68 3kafA1 ASN 26 HD21 -0.83 0.48 0.00 -0.04 7.03 6.64 3kafA1 ASN 26 HD22 -3.29 -0.08 -0.17 -0.04 7.74 4.15 3kafA1 HIS 27 H -0.21 0.54 0.22 -0.55 8.41 8.42 3kafA1 HIS 27 HA -0.19 0.09 0.50 -0.75 4.63 4.27 3kafA1 HIS 27 HB2 0.07 -0.02 0.09 -0.04 3.26 3.36 3kafA1 HIS 27 HB3 0.12 0.03 0.07 -0.04 3.20 3.38 3kafA1 HIS 27 HD2 -0.03 0.19 0.05 -0.04 6.97 7.13 3kafA1 HIS 27 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 3kafA1 ILE 28 H -0.71 0.14 -0.16 -0.55 8.25 6.97 3kafA1 ILE 28 HA -0.22 0.13 0.55 -0.75 4.18 3.89 3kafA1 ILE 28 HB -0.38 0.07 0.02 -0.04 1.89 1.55 3kafA1 ILE 28 HG12 -0.30 -0.02 -0.05 -0.04 1.49 1.08 3kafA1 ILE 28 HG13 -1.01 -0.06 0.00 -0.04 1.21 0.11 3kafA1 ILE 28 HG23 -0.13 0.01 -0.28 -0.04 0.93 0.49 3kafA1 ILE 28 HD13 -0.17 0.04 -0.11 -0.04 0.88 0.59 3kafA1 THR 29 H -0.46 0.06 -0.12 -0.55 8.28 7.21 3kafA1 THR 29 HA -0.18 0.23 0.78 -0.75 4.39 4.46 3kafA1 THR 29 HB -0.18 -0.02 0.11 -0.04 4.32 4.19 3kafA1 THR 29 HG23 -0.22 0.04 -0.14 -0.04 1.22 0.86 3kafA1 ASN 30 H -0.40 0.27 -0.30 -0.55 8.53 7.55 3kafA1 ASN 30 HA -0.56 0.13 0.32 -0.75 4.76 3.90 3kafA1 ASN 30 HB2 -0.01 0.13 -0.10 -0.04 2.88 2.86 3kafA1 ASN 30 HB3 0.08 -0.09 0.21 -0.04 2.79 2.95 3kafA1 ASN 30 HD21 0.15 -0.12 -0.01 -0.04 7.03 7.01 3kafA1 ASN 30 HD22 0.14 0.38 0.02 -0.04 7.74 8.24 3kafA1 ALA 31 H -0.41 -0.02 -0.39 -0.55 8.40 7.04 3kafA1 ALA 31 HA -0.05 0.16 0.58 -0.75 4.34 4.27 3kafA1 ALA 31 HB3 -0.10 0.02 0.00 -0.04 1.41 1.29 3kafA1 SER 32 H 0.08 0.31 0.21 -0.55 8.46 8.51 3kafA1 SER 32 HA 0.37 0.24 0.74 -0.75 4.49 5.10 3kafA1 SER 32 HB2 0.27 0.05 0.06 -0.04 3.95 4.29 3kafA1 SER 32 HB3 0.43 0.01 -0.08 -0.04 3.93 4.24 3kafA1 GLN 33 H 0.25 0.51 0.29 -0.55 8.47 8.98 3kafA1 GLN 33 HA -0.11 0.14 0.77 -0.75 4.36 4.41 3kafA1 GLN 33 HB2 0.06 -0.11 0.11 -0.04 2.15 2.18 3kafA1 GLN 33 HB3 0.11 0.05 -0.13 -0.04 2.02 2.00 3kafA1 GLN 33 HG2 0.07 -0.03 -0.03 -0.04 2.40 2.37 3kafA1 GLN 33 HG3 -0.02 0.20 -0.29 -0.04 2.39 2.25 3kafA1 GLN 33 HE21 -0.45 -0.18 -0.12 -0.04 6.97 6.18 3kafA1 GLN 33 HE22 -0.44 0.58 -0.18 -0.04 7.69 7.61 3kafA1 TRP 34 H 0.20 0.11 0.18 -0.55 7.97 7.92 3kafA1 TRP 34 HA 0.20 0.12 0.69 -0.75 4.62 4.87 3kafA1 TRP 34 HB2 0.07 -0.03 0.15 -0.04 3.23 3.38 3kafA1 TRP 34 HB3 0.09 0.04 0.03 -0.04 3.23 3.35 3kafA1 TRP 34 HD1 0.05 0.02 0.05 -0.04 7.22 7.31 3kafA1 TRP 34 HE1 0.02 0.03 -0.02 -0.04 10.20 10.19 3kafA1 TRP 34 HE3 0.12 0.16 -0.02 -0.04 7.59 7.81 3kafA1 TRP 34 HZ2 -0.05 0.00 -0.04 -0.04 7.44 7.31 3kafA1 TRP 34 HZ3 0.07 0.02 -0.21 -0.04 7.13 6.97 3kafA1 TRP 34 HH2 -0.09 -0.11 -0.04 -0.04 7.19 6.91 3kafA1 GLU 35 H 0.21 -0.03 0.02 -0.55 8.60 8.25 3kafA1 GLU 35 HA 0.17 0.09 0.38 -0.75 4.29 4.18 3kafA1 GLU 35 HB2 0.00 -0.02 -0.03 -0.04 2.09 2.00 3kafA1 GLU 35 HB3 0.00 0.09 0.00 -0.04 1.99 2.04 3kafA1 GLU 35 HG2 0.06 0.05 0.00 -0.04 2.34 2.40 3kafA1 GLU 35 HG3 0.13 0.01 -0.03 -0.04 2.34 2.41 3kafA1 ARG 36 H -0.03 0.08 0.10 -0.55 8.46 8.06 3kafA1 ARG 36 HA -1.53 0.10 0.47 -0.75 4.34 2.63 3kafA1 ARG 36 HB2 -0.42 0.00 0.09 -0.04 1.90 1.53 3kafA1 ARG 36 HB3 -0.20 -0.07 0.12 -0.04 1.80 1.61 3kafA1 ARG 36 HG2 -0.29 0.04 -0.23 -0.04 1.67 1.15 3kafA1 ARG 36 HG3 -0.55 0.07 -0.08 -0.04 1.67 1.07 3kafA1 ARG 36 HD2 -0.10 -0.06 -0.01 -0.04 3.22 3.00 3kafA1 ARG 36 HD3 -0.14 0.04 -0.03 -0.04 3.22 3.05 3kafA1 PRO 37 HA -0.54 -0.07 0.30 -0.51 4.44 3.62 3kafA1 PRO 37 HB2 -0.95 0.06 -0.07 -0.04 2.28 1.27 3kafA1 PRO 37 HB3 -1.98 0.01 0.01 -0.04 2.02 0.02 3kafA1 PRO 37 HG2 -0.74 0.04 0.03 -0.04 2.03 1.32 3kafA1 PRO 37 HG3 -1.63 0.00 -0.03 -0.04 2.03 0.33 3kafA1 PRO 37 HD2 -1.38 0.04 0.16 -0.04 3.68 2.46 3kafA1 PRO 37 HD3 -1.02 0.19 0.12 -0.04 3.65 2.90 3kafA1 SER 38 H -0.24 0.04 0.05 -0.55 8.46 7.77 3kafA1 SER 38 HA -0.12 0.08 0.03 -0.75 4.49 3.72 3kafA1 SER 38 HB2 -0.08 -0.03 0.11 -0.04 3.95 3.91 3kafA1 SER 38 HB3 -0.14 0.33 0.39 -0.04 3.93 4.46 3kafA1 GLU 51 HA 0.06 0.03 0.24 -0.75 4.29 3.86 3kafA1 GLU 51 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 3kafA1 GLU 51 HB3 0.03 -0.10 0.03 -0.04 1.99 1.91 3kafA1 GLU 51 HG2 0.10 0.10 -0.25 -0.04 2.34 2.25 3kafA1 GLU 51 HG3 0.21 0.10 0.07 -0.04 2.34 2.67 3kafA1 PRO 52 HA 0.04 0.05 0.60 -0.51 4.44 4.63 3kafA1 PRO 52 HB2 0.02 0.06 0.03 -0.04 2.28 2.36 3kafA1 PRO 52 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3kafA1 PRO 52 HG2 0.06 0.00 -0.08 -0.04 2.03 1.98 3kafA1 PRO 52 HG3 -0.03 0.03 0.04 -0.04 2.03 2.02 3kafA1 PRO 52 HD2 0.17 0.15 0.18 -0.04 3.68 4.14 3kafA1 PRO 52 HD3 0.05 0.14 0.15 -0.04 3.65 3.95 3kafA1 ALA 53 H 0.05 0.07 0.18 -0.55 8.40 8.15 3kafA1 ALA 53 HA 0.06 0.14 0.58 -0.75 4.34 4.36 3kafA1 ALA 53 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 3kafA1 ARG 54 H 0.05 0.12 0.10 -0.55 8.46 8.17 3kafA1 ARG 54 HA 0.13 0.30 1.01 -0.75 4.34 5.03 3kafA1 ARG 54 HB2 -0.03 -0.08 -0.00 -0.04 1.90 1.74 3kafA1 ARG 54 HB3 -0.05 0.04 0.00 -0.04 1.80 1.76 3kafA1 ARG 54 HG2 0.05 0.00 -0.20 -0.04 1.67 1.47 3kafA1 ARG 54 HG3 0.03 -0.11 -0.27 -0.04 1.67 1.28 3kafA1 ARG 54 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.10 3kafA1 ARG 54 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.08 3kafA1 VAL 55 H -0.51 0.53 0.32 -0.55 8.24 8.03 3kafA1 VAL 55 HA -0.30 0.19 0.78 -0.75 4.13 4.04 3kafA1 VAL 55 HB -0.48 0.05 0.02 -0.04 2.12 1.67 3kafA1 VAL 55 HG13 -0.59 0.04 -0.18 -0.04 0.97 0.20 3kafA1 VAL 55 HG23 -1.31 -0.03 -0.28 -0.04 0.95 -0.71 3kafA1 ARG 56 H -0.25 0.74 0.17 -0.55 8.46 8.57 3kafA1 ARG 56 HA -0.17 0.29 0.75 -0.75 4.34 4.44 3kafA1 ARG 56 HB2 -0.08 -0.01 -0.15 -0.04 1.90 1.62 3kafA1 ARG 56 HB3 -0.08 -0.07 0.03 -0.04 1.80 1.64 3kafA1 ARG 56 HG2 0.02 0.03 -0.30 -0.04 1.67 1.38 3kafA1 ARG 56 HG3 0.03 -0.11 -0.46 -0.04 1.67 1.09 3kafA1 ARG 56 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.06 3kafA1 ARG 56 HD3 -0.01 0.00 -0.15 -0.04 3.22 3.02 3kafA1 CYS 57 H 0.19 0.40 0.15 -0.55 8.50 8.70 3kafA1 CYS 57 HA 0.00 0.17 1.11 -0.75 4.58 5.11 3kafA1 CYS 57 HB2 0.52 -0.04 -0.06 -0.04 2.97 3.35 3kafA1 CYS 57 HB3 0.17 0.13 -0.13 -0.04 2.97 3.09 3kafA1 SER 58 H -0.00 0.64 0.37 -0.55 8.46 8.93 3kafA1 SER 58 HA 0.23 0.28 0.92 -0.75 4.49 5.17 3kafA1 SER 58 HB2 0.14 -0.05 0.01 -0.04 3.95 4.00 3kafA1 SER 58 HB3 0.35 0.08 -0.19 -0.04 3.93 4.12 3kafA1 HIS 59 H 0.53 0.56 0.29 -0.55 8.41 9.25 3kafA1 HIS 59 HA 0.55 0.26 0.64 -0.75 4.63 5.32 3kafA1 HIS 59 HB2 0.40 0.01 -0.04 -0.04 3.26 3.59 3kafA1 HIS 59 HB3 0.42 0.03 -0.27 -0.04 3.20 3.34 3kafA1 HIS 59 HD2 0.20 0.16 -0.05 -0.04 6.97 7.23 3kafA1 HIS 59 HE1 0.24 -0.05 -0.17 -0.04 7.75 7.72 3kafA1 LEU 60 H 0.24 0.58 0.30 -0.55 8.37 8.94 3kafA1 LEU 60 HA -0.17 0.10 0.78 -0.75 4.35 4.30 3kafA1 LEU 60 HB2 -0.43 0.03 -0.05 -0.04 1.64 1.16 3kafA1 LEU 60 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 3kafA1 LEU 60 HG -0.20 0.02 -0.04 -0.04 1.64 1.37 3kafA1 LEU 60 HD13 -0.39 0.01 -0.26 -0.04 0.93 0.24 3kafA1 LEU 60 HD23 -0.01 0.01 -0.41 -0.04 0.89 0.44 3kafA1 LEU 61 H -0.21 0.10 0.16 -0.55 8.37 7.87 3kafA1 LEU 61 HA -0.24 0.25 0.74 -0.75 4.35 4.35 3kafA1 LEU 61 HB2 -0.30 0.03 -0.17 -0.04 1.64 1.16 3kafA1 LEU 61 HB3 -0.18 -0.18 0.03 -0.04 1.64 1.28 3kafA1 LEU 61 HG -0.16 -0.04 -0.49 -0.04 1.64 0.91 3kafA1 LEU 61 HD13 -0.47 0.03 -0.47 -0.04 0.93 -0.02 3kafA1 LEU 61 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.64 3kafA1 VAL 62 H -0.14 0.55 0.17 -0.55 8.24 8.27 3kafA1 VAL 62 HA -0.05 0.13 0.87 -0.75 4.13 4.32 3kafA1 VAL 62 HB -0.03 0.02 0.19 -0.04 2.12 2.26 3kafA1 VAL 62 HG13 -0.02 0.02 0.00 -0.04 0.97 0.94 3kafA1 VAL 62 HG23 0.10 0.01 -0.15 -0.04 0.95 0.87 3kafA1 LYS 63 H -0.09 0.13 0.07 -0.55 8.42 7.97 3kafA1 LYS 63 HA -0.18 0.09 0.66 -0.75 4.32 4.13 3kafA1 LYS 63 HB2 -0.10 -0.06 0.10 -0.04 1.87 1.77 3kafA1 LYS 63 HB3 -0.11 0.08 0.02 -0.04 1.79 1.75 3kafA1 LYS 63 HG2 -0.12 0.26 0.17 -0.04 1.46 1.73 3kafA1 LYS 63 HG3 -0.11 -0.18 -0.03 -0.04 1.46 1.09 3kafA1 LYS 63 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.50 3kafA1 LYS 63 HD3 -0.06 0.24 0.15 -0.04 1.68 1.97 3kafA1 LYS 63 HE2 -0.03 -0.06 0.11 -0.04 2.99 2.97 3kafA1 LYS 63 HE3 -0.04 -0.17 -0.03 -0.04 2.99 2.71 3kafA1 HIS 64 H -0.42 0.18 0.16 -0.55 8.41 7.78 3kafA1 HIS 64 HA -0.02 0.22 0.37 -0.75 4.63 4.44 3kafA1 HIS 64 HB2 0.00 -0.17 -0.24 -0.04 3.26 2.82 3kafA1 HIS 64 HB3 -0.01 0.10 -0.23 -0.04 3.20 3.02 3kafA1 HIS 64 HD2 0.00 0.08 -0.15 -0.04 6.97 6.85 3kafA1 HIS 64 HE1 0.07 0.14 -0.30 -0.04 7.75 7.61 3kafA1 SER 65 H 0.18 0.18 0.11 -0.55 8.46 8.39 3kafA1 SER 65 HA 0.04 0.23 0.11 -0.75 4.49 4.11 3kafA1 SER 65 HB2 0.04 0.03 0.10 -0.04 3.95 4.07 3kafA1 SER 65 HB3 0.03 0.08 0.01 -0.04 3.93 4.02 3kafA1 GLN 66 H 0.41 -0.11 -0.26 -0.55 8.47 7.97 3kafA1 GLN 66 HA 0.07 0.31 0.86 -0.75 4.36 4.84 3kafA1 GLN 66 HB2 0.27 -0.09 -0.02 -0.04 2.15 2.27 3kafA1 GLN 66 HB3 0.12 0.03 0.13 -0.04 2.02 2.27 3kafA1 GLN 66 HG2 0.06 0.11 -0.03 -0.04 2.40 2.50 3kafA1 GLN 66 HG3 0.09 -0.13 -0.14 -0.04 2.39 2.17 3kafA1 GLN 66 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 3kafA1 GLN 66 HE22 0.03 0.05 -0.01 -0.04 7.69 7.72 3kafA1 SER 67 H -0.15 0.38 -0.36 -0.55 8.46 7.79 3kafA1 SER 67 HA -0.18 0.14 0.46 -0.75 4.49 4.16 3kafA1 SER 67 HB2 -0.15 0.12 -0.05 -0.04 3.95 3.83 3kafA1 SER 67 HB3 -0.15 0.10 -0.03 -0.04 3.93 3.81 3kafA1 ARG 68 H -0.03 0.52 0.28 -0.55 8.46 8.68 3kafA1 ARG 68 HA -0.00 0.04 0.36 -0.75 4.34 3.98 3kafA1 ARG 68 HB2 0.00 -0.01 0.04 -0.04 1.90 1.88 3kafA1 ARG 68 HB3 -0.01 -0.13 0.11 -0.04 1.80 1.74 3kafA1 ARG 68 HG2 0.00 0.04 -0.07 -0.04 1.67 1.60 3kafA1 ARG 68 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 3kafA1 ARG 68 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.16 3kafA1 ARG 68 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 3kafA1 ARG 69 H -0.02 0.06 -0.02 -0.55 8.46 7.92 3kafA1 ARG 69 HA -0.01 0.23 0.87 -0.75 4.34 4.67 3kafA1 ARG 69 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.87 3kafA1 ARG 69 HB3 -0.01 0.00 0.24 -0.04 1.80 1.99 3kafA1 ARG 69 HG2 -0.00 0.02 -0.04 -0.04 1.67 1.61 3kafA1 ARG 69 HG3 -0.00 0.03 0.05 -0.04 1.67 1.71 3kafA1 ARG 69 HD2 0.01 0.00 -0.01 -0.04 3.22 3.17 3kafA1 ARG 69 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 3kafA1 PRO 70 HA -0.04 0.04 0.39 -0.51 4.44 4.31 3kafA1 PRO 70 HB2 -0.01 -0.07 0.26 -0.04 2.28 2.42 3kafA1 PRO 70 HB3 -0.01 0.06 0.15 -0.04 2.02 2.19 3kafA1 PRO 70 HG2 -0.00 -0.04 0.13 -0.04 2.03 2.07 3kafA1 PRO 70 HG3 -0.01 0.35 -0.00 -0.04 2.03 2.33 3kafA1 PRO 70 HD2 -0.01 -0.01 0.15 -0.04 3.68 3.78 3kafA1 PRO 70 HD3 -0.01 0.56 0.16 -0.04 3.65 4.32 3kafA1 SER 71 H -0.03 0.76 -0.17 -0.55 8.46 8.47 3kafA1 SER 71 HA -0.03 0.16 0.61 -0.75 4.49 4.48 3kafA1 SER 71 HB2 -0.01 -0.08 -0.32 -0.04 3.95 3.49 3kafA1 SER 71 HB3 -0.00 -0.08 -0.10 -0.04 3.93 3.70 3kafA1 SER 72 H -0.05 0.64 0.23 -0.55 8.46 8.73 3kafA1 SER 72 HA 0.00 0.12 0.49 -0.75 4.49 4.36 3kafA1 SER 72 HB2 -0.21 0.08 0.29 -0.04 3.95 4.08 3kafA1 SER 72 HB3 -0.12 0.11 -0.06 -0.04 3.93 3.82 3kafA1 TRP 73 H 0.17 0.21 0.13 -0.55 7.97 7.92 3kafA1 TRP 73 HA -0.01 0.10 0.51 -0.75 4.62 4.46 3kafA1 TRP 73 HB2 -0.01 0.03 0.09 -0.04 3.23 3.30 3kafA1 TRP 73 HB3 -0.01 -0.04 0.11 -0.04 3.23 3.24 3kafA1 TRP 73 HD1 -0.02 -0.10 -0.20 -0.04 7.22 6.86 3kafA1 TRP 73 HE1 -0.04 0.24 -0.20 -0.04 10.20 10.16 3kafA1 TRP 73 HE3 -0.02 -0.05 -0.24 -0.04 7.59 7.24 3kafA1 TRP 73 HZ2 -0.08 0.14 -0.12 -0.04 7.44 7.34 3kafA1 TRP 73 HZ3 -0.04 -0.04 -0.03 -0.04 7.13 6.98 3kafA1 TRP 73 HH2 -0.11 0.17 0.04 -0.04 7.19 7.26 3kafA1 ARG 74 H -0.78 0.01 -0.30 -0.55 8.46 6.84 3kafA1 ARG 74 HA -0.51 0.18 0.63 -0.75 4.34 3.88 3kafA1 ARG 74 HB2 -0.56 -0.07 -0.01 -0.04 1.90 1.22 3kafA1 ARG 74 HB3 -0.47 0.00 0.01 -0.04 1.80 1.31 3kafA1 ARG 74 HG2 -2.36 0.07 -0.05 -0.04 1.67 -0.72 3kafA1 ARG 74 HG3 -2.17 -0.07 -0.06 -0.04 1.67 -0.68 3kafA1 ARG 74 HD2 -0.48 0.14 -0.29 -0.04 3.22 2.55 3kafA1 ARG 74 HD3 -0.42 -0.10 -0.11 -0.04 3.22 2.54 3kafA1 GLN 75 H -0.17 0.25 -0.34 -0.55 8.47 7.66 3kafA1 GLN 75 HA -0.06 0.07 0.70 -0.75 4.36 4.31 3kafA1 GLN 75 HB2 -0.14 -0.02 -0.50 -0.04 2.15 1.45 3kafA1 GLN 75 HB3 -0.10 -0.05 -0.14 -0.04 2.02 1.68 3kafA1 GLN 75 HG2 -0.05 -0.02 0.02 -0.04 2.40 2.31 3kafA1 GLN 75 HG3 -0.06 0.04 -0.00 -0.04 2.39 2.33 3kafA1 GLN 75 HE21 -0.03 -0.22 0.06 -0.04 6.97 6.74 3kafA1 GLN 75 HE22 -0.03 0.00 0.04 -0.04 7.69 7.66 3kafA1 GLU 76 H -0.02 0.13 0.12 -0.55 8.60 8.28 3kafA1 GLU 76 HA -0.01 0.08 0.39 -0.75 4.29 4.00 3kafA1 GLU 76 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 3kafA1 GLU 76 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.01 3kafA1 GLU 76 HG2 -0.00 0.02 -0.11 -0.04 2.34 2.20 3kafA1 GLU 76 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 3kafA1 LYS 77 H -0.02 0.08 0.01 -0.55 8.42 7.94 3kafA1 LYS 77 HA -0.02 0.37 0.90 -0.75 4.32 4.82 3kafA1 LYS 77 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 3kafA1 LYS 77 HB3 -0.01 -0.09 0.06 -0.04 1.79 1.71 3kafA1 LYS 77 HG2 -0.01 0.17 -0.12 -0.04 1.46 1.46 3kafA1 LYS 77 HG3 -0.01 0.03 0.07 -0.04 1.46 1.52 3kafA1 LYS 77 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 3kafA1 LYS 77 HD3 -0.01 -0.07 -0.07 -0.04 1.68 1.48 3kafA1 LYS 77 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 3kafA1 LYS 77 HE3 -0.00 0.09 -0.04 -0.04 2.99 3.00 3kafA1 ILE 78 H -0.03 1.26 0.16 -0.55 8.25 9.09 3kafA1 ILE 78 HA -0.04 -0.00 0.71 -0.75 4.18 4.09 3kafA1 ILE 78 HB -0.05 0.03 -0.49 -0.04 1.89 1.35 3kafA1 ILE 78 HG12 -0.07 -0.03 -0.16 -0.04 1.49 1.19 3kafA1 ILE 78 HG13 -0.07 -0.03 -0.04 -0.04 1.21 1.03 3kafA1 ILE 78 HG23 -0.03 -0.03 -0.44 -0.04 0.93 0.39 3kafA1 ILE 78 HD13 -0.10 0.04 -0.24 -0.04 0.88 0.53 3kafA1 THR 79 H -0.02 0.02 0.08 -0.55 8.28 7.81 3kafA1 THR 79 HA 0.00 0.27 0.88 -0.75 4.39 4.79 3kafA1 THR 79 HB -0.00 -0.02 0.04 -0.04 4.32 4.29 3kafA1 THR 79 HG23 -0.01 0.03 -0.25 -0.04 1.22 0.95 3kafA1 ARG 80 H -0.01 -0.00 0.07 -0.55 8.46 7.97 3kafA1 ARG 80 HA -0.01 0.07 0.60 -0.75 4.34 4.24 3kafA1 ARG 80 HB2 -0.01 -0.08 0.08 -0.04 1.90 1.85 3kafA1 ARG 80 HB3 -0.02 0.04 0.11 -0.04 1.80 1.89 3kafA1 ARG 80 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 3kafA1 ARG 80 HG3 0.05 -0.04 -0.19 -0.04 1.67 1.45 3kafA1 ARG 80 HD2 -0.00 0.23 -0.01 -0.04 3.22 3.40 3kafA1 ARG 80 HD3 -0.02 -0.11 -0.17 -0.04 3.22 2.89 3kafA1 THR 81 H -0.00 0.06 0.20 -0.55 8.28 7.99 3kafA1 THR 81 HA 0.01 0.18 0.53 -0.75 4.39 4.35 3kafA1 THR 81 HB -0.02 -0.00 0.17 -0.04 4.32 4.42 3kafA1 THR 81 HG23 -0.01 0.06 0.08 -0.04 1.22 1.31 3kafA1 LYS 82 H -0.11 0.22 0.16 -0.55 8.42 8.13 3kafA1 LYS 82 HA -0.38 0.12 0.48 -0.75 4.32 3.79 3kafA1 LYS 82 HB2 -0.45 0.01 0.11 -0.04 1.87 1.51 3kafA1 LYS 82 HB3 -0.14 0.02 0.09 -0.04 1.79 1.71 3kafA1 LYS 82 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 3kafA1 LYS 82 HG3 -0.31 0.01 0.00 -0.04 1.46 1.11 3kafA1 LYS 82 HD2 -0.06 0.02 -0.05 -0.04 1.69 1.56 3kafA1 LYS 82 HD3 0.11 0.05 -0.06 -0.04 1.68 1.73 3kafA1 LYS 82 HE2 -0.09 0.02 -0.08 -0.04 2.99 2.80 3kafA1 LYS 82 HE3 -0.24 -0.08 -0.02 -0.04 2.99 2.61 3kafA1 GLU 83 H -0.05 0.08 -0.14 -0.55 8.60 7.95 3kafA1 GLU 83 HA -0.01 0.15 0.40 -0.75 4.29 4.07 3kafA1 GLU 83 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 3kafA1 GLU 83 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 3kafA1 GLU 83 HG2 -0.02 -0.02 -0.17 -0.04 2.34 2.10 3kafA1 GLU 83 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 3kafA1 GLU 84 H -0.03 0.03 -0.20 -0.55 8.60 7.85 3kafA1 GLU 84 HA -0.04 0.10 0.46 -0.75 4.29 4.07 3kafA1 GLU 84 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.10 3kafA1 GLU 84 HB3 -0.04 0.08 0.05 -0.04 1.99 2.04 3kafA1 GLU 84 HG2 -0.03 0.09 0.03 -0.04 2.34 2.39 3kafA1 GLU 84 HG3 -0.02 -0.10 0.08 -0.04 2.34 2.25 3kafA1 ALA 85 H -0.01 0.47 -0.16 -0.55 8.40 8.16 3kafA1 ALA 85 HA -0.03 0.05 0.47 -0.75 4.34 4.07 3kafA1 ALA 85 HB3 0.07 0.06 -0.03 -0.04 1.41 1.47 3kafA1 LEU 86 H -0.01 0.36 -0.37 -0.55 8.37 7.81 3kafA1 LEU 86 HA -0.03 0.03 0.36 -0.75 4.35 3.96 3kafA1 LEU 86 HB2 0.10 -0.00 0.03 -0.04 1.64 1.73 3kafA1 LEU 86 HB3 0.04 0.09 0.12 -0.04 1.64 1.86 3kafA1 LEU 86 HG 0.04 -0.00 -0.17 -0.04 1.64 1.46 3kafA1 LEU 86 HD13 0.10 -0.01 0.01 -0.04 0.93 0.99 3kafA1 LEU 86 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.94 3kafA1 GLU 87 H -0.04 0.44 -0.03 -0.55 8.60 8.42 3kafA1 GLU 87 HA -0.06 0.06 0.65 -0.75 4.29 4.19 3kafA1 GLU 87 HB2 -0.06 0.02 0.20 -0.04 2.09 2.22 3kafA1 GLU 87 HB3 -0.09 0.02 -0.02 -0.04 1.99 1.86 3kafA1 GLU 87 HG2 -0.05 -0.00 0.05 -0.04 2.34 2.29 3kafA1 GLU 87 HG3 -0.03 0.00 0.05 -0.04 2.34 2.32 3kafA1 LEU 88 H -0.14 0.54 -0.20 -0.55 8.37 8.02 3kafA1 LEU 88 HA -0.46 0.02 0.48 -0.75 4.35 3.63 3kafA1 LEU 88 HB2 -0.17 0.17 0.20 -0.04 1.64 1.79 3kafA1 LEU 88 HB3 -0.46 -0.02 -0.01 -0.04 1.64 1.11 3kafA1 LEU 88 HG -0.16 0.11 0.05 -0.04 1.64 1.60 3kafA1 LEU 88 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.76 3kafA1 LEU 88 HD23 -0.31 -0.01 -0.01 -0.04 0.89 0.52 3kafA1 ILE 89 H -0.13 0.58 0.01 -0.55 8.25 8.16 3kafA1 ILE 89 HA 0.05 0.01 0.27 -0.75 4.18 3.75 3kafA1 ILE 89 HB -0.05 0.03 0.14 -0.04 1.89 1.97 3kafA1 ILE 89 HG12 -0.04 0.10 0.06 -0.04 1.49 1.58 3kafA1 ILE 89 HG13 -0.09 -0.06 -0.09 -0.04 1.21 0.94 3kafA1 ILE 89 HG23 0.00 -0.00 -0.21 -0.04 0.93 0.67 3kafA1 ILE 89 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.74 3kafA1 ASN 90 H -0.07 0.57 -0.29 -0.55 8.53 8.19 3kafA1 ASN 90 HA 0.01 0.03 0.42 -0.75 4.76 4.46 3kafA1 ASN 90 HB2 -0.04 0.14 0.20 -0.04 2.88 3.14 3kafA1 ASN 90 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.72 3kafA1 ASN 90 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 3kafA1 ASN 90 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 3kafA1 GLY 91 H -0.17 0.55 -0.12 -0.55 8.43 8.15 3kafA1 GLY 91 HA2 -0.06 -0.02 0.46 -0.51 4.01 3.89 3kafA1 GLY 91 HA3 -0.18 0.05 0.33 -0.51 4.01 3.70 3kafA1 TYR 92 H -0.28 0.77 -0.07 -0.55 8.29 8.16 3kafA1 TYR 92 HA -0.02 -0.02 0.41 -0.75 4.56 4.19 3kafA1 TYR 92 HB2 -0.02 0.13 0.05 -0.04 3.06 3.18 3kafA1 TYR 92 HB3 -0.01 -0.08 -0.08 -0.04 2.98 2.76 3kafA1 TYR 92 HD2 -0.07 -0.04 -0.16 -0.04 7.15 6.84 3kafA1 TYR 92 HE2 -0.37 -0.01 -0.11 -0.04 6.85 6.32 3kafA1 ILE 93 H 0.09 0.59 -0.21 -0.55 8.25 8.17 3kafA1 ILE 93 HA 0.12 -0.03 0.38 -0.75 4.18 3.90 3kafA1 ILE 93 HB 0.05 0.10 0.17 -0.04 1.89 2.18 3kafA1 ILE 93 HG12 0.11 -0.04 0.00 -0.04 1.49 1.52 3kafA1 ILE 93 HG13 0.09 0.26 0.05 -0.04 1.21 1.58 3kafA1 ILE 93 HG23 0.07 -0.01 -0.02 -0.04 0.93 0.92 3kafA1 ILE 93 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.78 3kafA1 GLN 94 H 0.05 0.38 -0.36 -0.55 8.47 8.00 3kafA1 GLN 94 HA 0.05 0.02 0.34 -0.75 4.36 4.02 3kafA1 GLN 94 HB2 0.02 0.13 0.21 -0.04 2.15 2.48 3kafA1 GLN 94 HB3 0.03 -0.06 0.00 -0.04 2.02 1.96 3kafA1 GLN 94 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 3kafA1 GLN 94 HG3 0.02 0.16 0.07 -0.04 2.39 2.60 3kafA1 GLN 94 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3kafA1 GLN 94 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 3kafA1 LYS 95 H 0.07 0.48 -0.00 -0.55 8.42 8.41 3kafA1 LYS 95 HA 0.06 -0.03 0.40 -0.75 4.32 4.00 3kafA1 LYS 95 HB2 0.11 0.11 0.05 -0.04 1.87 2.10 3kafA1 LYS 95 HB3 0.08 -0.07 -0.19 -0.04 1.79 1.57 3kafA1 LYS 95 HG2 0.06 -0.04 -0.01 -0.04 1.46 1.43 3kafA1 LYS 95 HG3 0.08 0.18 0.03 -0.04 1.46 1.72 3kafA1 LYS 95 HD2 0.10 -0.04 -0.12 -0.04 1.69 1.59 3kafA1 LYS 95 HD3 0.08 0.01 -0.08 -0.04 1.68 1.64 3kafA1 LYS 95 HE2 0.22 -0.02 -0.09 -0.04 2.99 3.05 3kafA1 LYS 95 HE3 0.11 -0.02 -0.07 -0.04 2.99 2.97 3kafA1 ILE 96 H 0.10 0.63 -0.22 -0.55 8.25 8.22 3kafA1 ILE 96 HA 0.09 0.13 0.39 -0.75 4.18 4.04 3kafA1 ILE 96 HB 0.13 0.11 0.12 -0.04 1.89 2.21 3kafA1 ILE 96 HG12 0.12 -0.21 -0.30 -0.04 1.49 1.07 3kafA1 ILE 96 HG13 0.10 0.09 -0.11 -0.04 1.21 1.24 3kafA1 ILE 96 HG23 0.16 -0.03 -0.12 -0.04 0.93 0.90 3kafA1 ILE 96 HD13 0.18 -0.01 -0.16 -0.04 0.88 0.85 3kafA1 LYS 97 H 0.09 0.72 0.02 -0.55 8.42 8.70 3kafA1 LYS 97 HA 0.07 -0.01 0.41 -0.75 4.32 4.04 3kafA1 LYS 97 HB2 0.07 0.07 0.16 -0.04 1.87 2.13 3kafA1 LYS 97 HB3 0.08 -0.07 0.12 -0.04 1.79 1.87 3kafA1 LYS 97 HG2 0.07 -0.07 0.08 -0.04 1.46 1.51 3kafA1 LYS 97 HG3 0.08 0.16 0.16 -0.04 1.46 1.82 3kafA1 LYS 97 HD2 0.06 -0.01 0.02 -0.04 1.69 1.73 3kafA1 LYS 97 HD3 0.06 -0.04 0.05 -0.04 1.68 1.72 3kafA1 LYS 97 HE2 0.06 -0.04 0.07 -0.04 2.99 3.04 3kafA1 LYS 97 HE3 0.06 0.04 0.03 -0.04 2.99 3.08 3kafA1 SER 98 H 0.07 0.52 -0.31 -0.55 8.46 8.19 3kafA1 SER 98 HA 0.06 0.05 0.47 -0.75 4.49 4.31 3kafA1 SER 98 HB2 0.04 -0.08 0.14 -0.04 3.95 4.01 3kafA1 SER 98 HB3 0.05 0.10 0.09 -0.04 3.93 4.14 3kafA1 GLY 99 H 0.06 0.58 -0.40 -0.55 8.43 8.12 3kafA1 GLY 99 HA2 0.05 0.04 0.40 -0.51 4.01 4.00 3kafA1 GLY 99 HA3 0.04 0.00 0.52 -0.51 4.01 4.07 3kafA1 GLU 100 H 0.05 0.16 -0.39 -0.55 8.60 7.87 3kafA1 GLU 100 HA 0.04 0.05 0.38 -0.75 4.29 4.00 3kafA1 GLU 100 HB2 0.04 0.03 0.05 -0.04 2.09 2.17 3kafA1 GLU 100 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 3kafA1 GLU 100 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.27 3kafA1 GLU 100 HG3 0.04 -0.01 0.09 -0.04 2.34 2.41 3kafA1 GLU 101 H 0.05 0.53 -0.46 -0.55 8.60 8.18 3kafA1 GLU 101 HA 0.04 0.05 0.36 -0.75 4.29 3.99 3kafA1 GLU 101 HB2 0.07 -0.06 -0.27 -0.04 2.09 1.79 3kafA1 GLU 101 HB3 0.05 -0.09 -0.01 -0.04 1.99 1.90 3kafA1 GLU 101 HG2 0.06 0.33 -0.23 -0.04 2.34 2.47 3kafA1 GLU 101 HG3 0.09 -0.06 -0.10 -0.04 2.34 2.23 3kafA1 ASP 102 H 0.04 0.08 0.12 -0.55 8.40 8.08 3kafA1 ASP 102 HA 0.09 0.38 1.02 -0.75 4.63 5.37 3kafA1 ASP 102 HB2 0.08 0.04 0.16 -0.04 2.71 2.94 3kafA1 ASP 102 HB3 0.05 0.13 -0.11 -0.04 2.70 2.73 3kafA1 PHE 103 H 0.22 0.26 0.13 -0.55 8.34 8.40 3kafA1 PHE 103 HA 0.03 0.09 0.22 -0.75 4.62 4.20 3kafA1 PHE 103 HB2 0.03 0.09 0.08 -0.04 3.15 3.32 3kafA1 PHE 103 HB3 0.03 -0.04 0.11 -0.04 3.06 3.11 3kafA1 PHE 103 HD2 0.04 0.02 -0.17 -0.04 7.28 7.13 3kafA1 PHE 103 HE2 0.07 0.05 -0.24 -0.04 7.38 7.21 3kafA1 PHE 103 HZ 0.11 -0.12 -0.34 -0.04 7.32 6.93 3kafA1 GLU 104 H 0.22 0.10 -0.11 -0.55 8.60 8.26 3kafA1 GLU 104 HA 0.07 0.21 0.39 -0.75 4.29 4.21 3kafA1 GLU 104 HB2 0.07 -0.09 0.04 -0.04 2.09 2.08 3kafA1 GLU 104 HB3 0.04 0.05 -0.08 -0.04 1.99 1.95 3kafA1 GLU 104 HG2 0.07 0.03 0.02 -0.04 2.34 2.42 3kafA1 GLU 104 HG3 0.15 0.16 0.10 -0.04 2.34 2.71 3kafA1 SER 105 H -0.00 0.11 -0.26 -0.55 8.46 7.76 3kafA1 SER 105 HA -0.06 0.09 0.43 -0.75 4.49 4.20 3kafA1 SER 105 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 3kafA1 SER 105 HB3 -0.00 -0.09 0.17 -0.04 3.93 3.96 3kafA1 LEU 106 H -0.08 0.41 -0.03 -0.55 8.37 8.13 3kafA1 LEU 106 HA -0.07 0.02 0.57 -0.75 4.35 4.11 3kafA1 LEU 106 HB2 -0.20 0.12 0.02 -0.04 1.64 1.54 3kafA1 LEU 106 HB3 -0.31 -0.03 -0.06 -0.04 1.64 1.20 3kafA1 LEU 106 HG -0.00 -0.01 -0.06 -0.04 1.64 1.53 3kafA1 LEU 106 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.82 3kafA1 LEU 106 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.94 3kafA1 ALA 107 H -0.35 0.86 -0.04 -0.55 8.40 8.32 3kafA1 ALA 107 HA -0.24 -0.10 0.51 -0.75 4.34 3.76 3kafA1 ALA 107 HB3 -0.30 0.01 -0.06 -0.04 1.41 1.01 3kafA1 SER 108 H -0.11 0.63 -0.02 -0.55 8.46 8.41 3kafA1 SER 108 HA -0.05 0.14 0.49 -0.75 4.49 4.30 3kafA1 SER 108 HB2 -0.10 0.04 0.08 -0.04 3.95 3.92 3kafA1 SER 108 HB3 -0.10 -0.06 0.03 -0.04 3.93 3.76 3kafA1 GLN 109 H -0.23 0.53 -0.10 -0.55 8.47 8.12 3kafA1 GLN 109 HA -0.21 0.04 0.51 -0.75 4.36 3.95 3kafA1 GLN 109 HB2 -1.10 0.00 0.16 -0.04 2.15 1.17 3kafA1 GLN 109 HB3 -1.60 -0.06 0.01 -0.04 2.02 0.33 3kafA1 GLN 109 HG2 -0.28 -0.04 0.02 -0.04 2.40 2.06 3kafA1 GLN 109 HG3 -0.26 0.12 0.07 -0.04 2.39 2.29 3kafA1 GLN 109 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 3kafA1 GLN 109 HE22 -0.21 0.01 -0.00 -0.04 7.69 7.44 3kafA1 PHE 110 H -0.18 0.59 -0.08 -0.55 8.34 8.11 3kafA1 PHE 110 HA -0.07 0.25 0.58 -0.75 4.62 4.62 3kafA1 PHE 110 HB2 -0.56 0.07 0.01 -0.04 3.15 2.62 3kafA1 PHE 110 HB3 -0.13 -0.09 0.02 -0.04 3.06 2.82 3kafA1 PHE 110 HD2 -0.24 0.02 -0.04 -0.04 7.28 6.99 3kafA1 PHE 110 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.27 3kafA1 PHE 110 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.25 3kafA1 SER 111 H 0.05 0.53 0.12 -0.55 8.46 8.61 3kafA1 SER 111 HA -0.04 0.09 0.43 -0.75 4.49 4.21 3kafA1 SER 111 HB2 -0.09 -0.07 0.32 -0.04 3.95 4.07 3kafA1 SER 111 HB3 0.07 0.35 0.31 -0.04 3.93 4.62 3kafA1 ASP 112 H -0.07 0.76 0.43 -0.55 8.40 8.96 3kafA1 ASP 112 HA -0.32 0.11 0.61 -0.75 4.63 4.27 3kafA1 ASP 112 HB2 -0.10 -0.06 0.01 -0.04 2.71 2.52 3kafA1 ASP 112 HB3 -0.12 0.02 0.11 -0.04 2.70 2.67 3kafA1 CYS 113 H 0.04 -0.00 -0.30 -0.55 8.50 7.69 3kafA1 CYS 113 HA 0.13 0.17 0.73 -0.75 4.58 4.85 3kafA1 CYS 113 HB2 0.07 0.00 -0.02 -0.04 2.97 2.98 3kafA1 CYS 113 HB3 0.08 0.04 -0.03 -0.04 2.97 3.02 3kafA1 SER 114 H 0.17 0.19 0.16 -0.55 8.46 8.43 3kafA1 SER 114 HA 0.04 0.14 0.40 -0.75 4.49 4.32 3kafA1 SER 114 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 3kafA1 SER 114 HB3 0.11 0.03 0.15 -0.04 3.93 4.19 3kafA1 SER 115 H 0.11 0.04 -0.38 -0.55 8.46 7.69 3kafA1 SER 115 HA 0.02 0.12 0.48 -0.75 4.49 4.36 3kafA1 SER 115 HB2 0.12 0.11 -0.18 -0.04 3.95 3.97 3kafA1 SER 115 HB3 0.11 0.03 -0.04 -0.04 3.93 3.99 3kafA1 ALA 116 H 0.07 0.49 -0.55 -0.55 8.40 7.86 3kafA1 ALA 116 HA 0.04 0.00 0.25 -0.75 4.34 3.87 3kafA1 ALA 116 HB3 0.13 0.08 0.12 -0.04 1.41 1.69 3kafA1 LYS 117 H -0.19 0.35 -0.20 -0.55 8.42 7.82 3kafA1 LYS 117 HA -0.17 0.12 0.43 -0.75 4.32 3.94 3kafA1 LYS 117 HB2 -0.19 -0.01 0.14 -0.04 1.87 1.77 3kafA1 LYS 117 HB3 -0.34 0.02 0.11 -0.04 1.79 1.54 3kafA1 LYS 117 HG2 -0.12 0.05 0.02 -0.04 1.46 1.36 3kafA1 LYS 117 HG3 -0.11 -0.03 -0.13 -0.04 1.46 1.15 3kafA1 LYS 117 HD2 -0.15 -0.03 0.02 -0.04 1.69 1.48 3kafA1 LYS 117 HD3 -0.26 -0.00 0.07 -0.04 1.68 1.45 3kafA1 LYS 117 HE2 -0.08 0.04 -0.02 -0.04 2.99 2.89 3kafA1 LYS 117 HE3 -0.08 -0.04 -0.02 -0.04 2.99 2.82 3kafA1 ALA 118 H -0.03 0.39 -0.63 -0.55 8.40 7.58 3kafA1 ALA 118 HA -0.02 0.19 0.81 -0.75 4.34 4.57 3kafA1 ALA 118 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 3kafA1 ARG 119 H -0.02 0.39 -0.31 -0.55 8.46 7.96 3kafA1 ARG 119 HA -0.00 0.13 0.34 -0.75 4.34 4.05 3kafA1 ARG 119 HB2 0.04 0.14 -0.23 -0.04 1.90 1.81 3kafA1 ARG 119 HB3 0.08 -0.10 0.25 -0.04 1.80 1.98 3kafA1 ARG 119 HG2 0.01 -0.01 0.01 -0.04 1.67 1.63 3kafA1 ARG 119 HG3 -0.01 0.06 -0.08 -0.04 1.67 1.60 3kafA1 ARG 119 HD2 0.01 0.02 -0.09 -0.04 3.22 3.13 3kafA1 ARG 119 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 3kafA1 GLY 120 H 0.06 0.50 -0.21 -0.55 8.43 8.23 3kafA1 GLY 120 HA2 0.16 -0.03 0.11 -0.51 4.01 3.73 3kafA1 GLY 120 HA3 0.22 0.10 0.64 -0.51 4.01 4.46 3kafA1 ASP 121 H 0.10 0.47 -0.27 -0.55 8.40 8.15 3kafA1 ASP 121 HA 0.14 0.01 0.47 -0.75 4.63 4.49 3kafA1 ASP 121 HB2 0.08 0.08 0.08 -0.04 2.71 2.90 3kafA1 ASP 121 HB3 0.06 0.03 0.15 -0.04 2.70 2.90 3kafA1 LEU 122 H 0.13 0.55 0.42 -0.55 8.37 8.92 3kafA1 LEU 122 HA 0.05 0.13 0.93 -0.75 4.35 4.70 3kafA1 LEU 122 HB2 0.11 0.14 0.11 -0.04 1.64 1.96 3kafA1 LEU 122 HB3 -0.07 -0.05 0.09 -0.04 1.64 1.57 3kafA1 LEU 122 HG 0.08 0.09 -0.24 -0.04 1.64 1.53 3kafA1 LEU 122 HD13 -0.52 -0.03 -0.16 -0.04 0.93 0.19 3kafA1 LEU 122 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.71 3kafA1 GLY 123 H 0.09 -0.04 0.04 -0.55 8.43 7.98 3kafA1 GLY 123 HA2 0.06 -0.03 0.32 -0.51 4.01 3.84 3kafA1 GLY 123 HA3 0.07 0.17 0.56 -0.51 4.01 4.31 3kafA1 ALA 124 H 0.05 0.07 0.16 -0.55 8.40 8.13 3kafA1 ALA 124 HA -0.07 0.20 0.75 -0.75 4.34 4.46 3kafA1 ALA 124 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.33 3kafA1 PHE 125 H -0.32 0.75 0.44 -0.55 8.34 8.66 3kafA1 PHE 125 HA 0.05 0.07 0.60 -0.75 4.62 4.58 3kafA1 PHE 125 HB2 0.06 -0.06 0.11 -0.04 3.15 3.22 3kafA1 PHE 125 HB3 0.02 0.15 -0.15 -0.04 3.06 3.04 3kafA1 PHE 125 HD2 0.12 0.15 -0.27 -0.04 7.28 7.24 3kafA1 PHE 125 HE2 0.14 -0.05 -0.13 -0.04 7.38 7.31 3kafA1 PHE 125 HZ 0.10 0.00 -0.18 -0.04 7.32 7.20 3kafA1 SER 126 H 0.26 0.16 0.20 -0.55 8.46 8.54 3kafA1 SER 126 HA 0.44 0.26 0.97 -0.75 4.49 5.41 3kafA1 SER 126 HB2 0.07 0.08 0.27 -0.04 3.95 4.33 3kafA1 SER 126 HB3 0.11 0.00 0.05 -0.04 3.93 4.05 3kafA1 ARG 127 H -0.17 0.29 0.17 -0.55 8.46 8.20 3kafA1 ARG 127 HA 0.02 -0.05 0.52 -0.75 4.34 4.07 3kafA1 ARG 127 HB2 -0.24 0.05 0.15 -0.04 1.90 1.82 3kafA1 ARG 127 HB3 -0.16 -0.00 0.02 -0.04 1.80 1.61 3kafA1 ARG 127 HG2 -0.52 -0.05 -0.00 -0.04 1.67 1.06 3kafA1 ARG 127 HG3 -1.52 0.08 0.05 -0.04 1.67 0.24 3kafA1 ARG 127 HD2 -0.38 0.04 0.01 -0.04 3.22 2.86 3kafA1 ARG 127 HD3 -0.24 -0.05 -0.01 -0.04 3.22 2.88 3kafA1 GLY 128 H 0.03 0.12 0.14 -0.55 8.43 8.17 3kafA1 GLY 128 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 3kafA1 GLY 128 HA3 0.01 0.23 0.81 -0.51 4.01 4.55 3kafA1 GLN 129 H 0.10 0.36 -0.11 -0.55 8.47 8.27 3kafA1 GLN 129 HA 0.01 0.12 0.45 -0.75 4.36 4.18 3kafA1 GLN 129 HB2 0.11 0.01 0.11 -0.04 2.15 2.35 3kafA1 GLN 129 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 3kafA1 GLN 129 HG2 0.07 0.00 -0.06 -0.04 2.40 2.37 3kafA1 GLN 129 HG3 0.15 0.33 0.06 -0.04 2.39 2.89 3kafA1 GLN 129 HE21 0.10 0.07 0.03 -0.04 6.97 7.13 3kafA1 GLN 129 HE22 0.09 0.06 0.01 -0.04 7.69 7.80 3kafA1 MET 130 H 0.02 0.06 -0.01 -0.55 8.47 8.00 3kafA1 MET 130 HA -0.17 0.19 0.77 -0.75 4.52 4.56 3kafA1 MET 130 HB2 -0.10 -0.01 -0.10 -0.04 2.15 1.90 3kafA1 MET 130 HB3 -0.41 -0.04 -0.05 -0.04 2.03 1.50 3kafA1 MET 130 HG2 -0.36 -0.08 -0.33 -0.04 2.63 1.82 3kafA1 MET 130 HG3 -1.24 0.05 -0.14 -0.04 2.56 1.19 3kafA1 MET 130 HE3 -0.41 0.03 -0.09 -0.04 2.10 1.58 3kafA1 ALA 131 H -0.14 0.13 0.12 -0.55 8.40 7.96 3kafA1 ALA 131 HA -0.01 0.09 0.42 -0.75 4.34 4.09 3kafA1 ALA 131 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 3kafA1 LYS 132 H 0.04 0.15 0.21 -0.55 8.42 8.26 3kafA1 LYS 132 HA 0.07 0.09 0.17 -0.75 4.32 3.89 3kafA1 LYS 132 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 3kafA1 LYS 132 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 3kafA1 LYS 132 HG2 0.02 -0.12 0.19 -0.04 1.46 1.51 3kafA1 LYS 132 HG3 0.02 0.04 0.08 -0.04 1.46 1.56 3kafA1 LYS 132 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 3kafA1 LYS 132 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 3kafA1 LYS 132 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3kafA1 LYS 132 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 3kafA1 PRO 133 HA 0.06 0.13 0.52 -0.51 4.44 4.64 3kafA1 PRO 133 HB2 0.11 0.06 -0.02 -0.04 2.28 2.38 3kafA1 PRO 133 HB3 0.10 0.10 0.17 -0.04 2.02 2.36 3kafA1 PRO 133 HG2 0.10 -0.08 0.13 -0.04 2.03 2.14 3kafA1 PRO 133 HG3 0.09 0.10 0.14 -0.04 2.03 2.32 3kafA1 PRO 133 HD2 0.06 -0.14 0.12 -0.04 3.68 3.68 3kafA1 PRO 133 HD3 0.06 0.17 0.16 -0.04 3.65 4.00 3kafA1 PHE 134 H 0.16 0.15 -0.50 -0.55 8.34 7.60 3kafA1 PHE 134 HA -0.09 0.06 0.19 -0.75 4.62 4.03 3kafA1 PHE 134 HB2 -0.26 -0.10 -0.07 -0.04 3.15 2.68 3kafA1 PHE 134 HB3 -0.15 0.20 -0.02 -0.04 3.06 3.06 3kafA1 PHE 134 HD2 -0.60 -0.01 -0.33 -0.04 7.28 6.31 3kafA1 PHE 134 HE2 -0.14 0.00 -0.19 -0.04 7.38 7.02 3kafA1 PHE 134 HZ -0.23 0.05 -0.24 -0.04 7.32 6.86 3kafA1 GLU 135 H 0.20 0.49 -0.08 -0.55 8.60 8.66 3kafA1 GLU 135 HA 0.46 0.02 0.35 -0.75 4.29 4.36 3kafA1 GLU 135 HB2 0.21 0.01 -0.08 -0.04 2.09 2.19 3kafA1 GLU 135 HB3 0.14 0.02 0.06 -0.04 1.99 2.17 3kafA1 GLU 135 HG2 0.21 0.07 -0.26 -0.04 2.34 2.31 3kafA1 GLU 135 HG3 0.46 -0.02 -0.08 -0.04 2.34 2.67 3kafA1 ASP 136 H 0.09 0.72 -0.11 -0.55 8.40 8.56 3kafA1 ASP 136 HA 0.10 0.02 0.29 -0.75 4.63 4.29 3kafA1 ASP 136 HB2 0.01 0.12 0.09 -0.04 2.71 2.89 3kafA1 ASP 136 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.57 3kafA1 ALA 137 H -0.03 0.41 -0.25 -0.55 8.40 7.99 3kafA1 ALA 137 HA -0.12 -0.01 0.24 -0.75 4.34 3.70 3kafA1 ALA 137 HB3 -0.17 0.04 0.06 -0.04 1.41 1.30 3kafA1 SER 138 H -0.07 0.58 -0.20 -0.55 8.46 8.22 3kafA1 SER 138 HA -0.16 -0.03 0.24 -0.75 4.49 3.79 3kafA1 SER 138 HB2 0.24 0.09 0.11 -0.04 3.95 4.34 3kafA1 SER 138 HB3 -0.06 -0.08 -0.11 -0.04 3.93 3.65 3kafA1 PHE 139 H 0.23 0.60 -0.19 -0.55 8.34 8.42 3kafA1 PHE 139 HA -0.05 0.07 0.33 -0.75 4.62 4.22 3kafA1 PHE 139 HB2 -0.00 0.03 0.05 -0.04 3.15 3.18 3kafA1 PHE 139 HB3 -0.02 0.01 0.03 -0.04 3.06 3.04 3kafA1 PHE 139 HD2 0.04 0.21 -0.03 -0.04 7.28 7.45 3kafA1 PHE 139 HE2 0.09 -0.01 -0.38 -0.04 7.38 7.05 3kafA1 PHE 139 HZ -0.07 -0.03 -0.05 -0.04 7.32 7.14 3kafA1 ALA 140 H 0.00 0.30 -0.40 -0.55 8.40 7.76 3kafA1 ALA 140 HA 0.01 0.13 0.75 -0.75 4.34 4.48 3kafA1 ALA 140 HB3 -0.11 -0.03 0.05 -0.04 1.41 1.27 3kafA1 LEU 141 H -0.08 0.33 -0.32 -0.55 8.37 7.75 3kafA1 LEU 141 HA -0.01 -0.03 0.56 -0.75 4.35 4.11 3kafA1 LEU 141 HB2 -0.11 0.14 0.07 -0.04 1.64 1.70 3kafA1 LEU 141 HB3 -0.07 0.05 0.00 -0.04 1.64 1.58 3kafA1 LEU 141 HG -0.11 0.11 -0.08 -0.04 1.64 1.51 3kafA1 LEU 141 HD13 -0.13 -0.04 -0.13 -0.04 0.93 0.58 3kafA1 LEU 141 HD23 -0.06 -0.03 -0.37 -0.04 0.89 0.39 3kafA1 ARG 142 H 0.04 0.02 0.09 -0.55 8.46 8.06 3kafA1 ARG 142 HA -0.01 0.20 0.74 -0.75 4.34 4.52 3kafA1 ARG 142 HB2 0.02 -0.05 0.03 -0.04 1.90 1.86 3kafA1 ARG 142 HB3 -0.00 0.01 0.09 -0.04 1.80 1.86 3kafA1 ARG 142 HG2 0.04 0.08 -0.04 -0.04 1.67 1.71 3kafA1 ARG 142 HG3 0.10 0.02 -0.07 -0.04 1.67 1.69 3kafA1 ARG 142 HD2 -0.01 0.06 0.02 -0.04 3.22 3.24 3kafA1 ARG 142 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 3kafA1 THR 143 H -0.03 0.11 0.07 -0.55 8.28 7.88 3kafA1 THR 143 HA -0.07 0.03 0.17 -0.75 4.39 3.77 3kafA1 THR 143 HB -0.03 -0.01 0.11 -0.04 4.32 4.34 3kafA1 THR 143 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 3kafA1 GLY 144 H -0.06 0.74 0.29 -0.55 8.43 8.85 3kafA1 GLY 144 HA2 -0.05 -0.04 0.38 -0.51 4.01 3.79 3kafA1 GLY 144 HA3 -0.03 0.03 0.51 -0.51 4.01 4.01 3kafA1 GLU 145 H -0.04 0.59 -0.20 -0.55 8.60 8.40 3kafA1 GLU 145 HA -0.01 0.06 0.56 -0.75 4.29 4.15 3kafA1 GLU 145 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 3kafA1 GLU 145 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 3kafA1 GLU 145 HG2 0.03 0.14 -0.15 -0.04 2.34 2.32 3kafA1 GLU 145 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 3kafA1 MET 146 H -0.00 0.14 0.21 -0.55 8.47 8.27 3kafA1 MET 146 HA -0.09 0.25 1.06 -0.75 4.52 4.98 3kafA1 MET 146 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.08 3kafA1 MET 146 HB3 0.02 -0.01 0.12 -0.04 2.03 2.11 3kafA1 MET 146 HG2 0.04 0.31 -0.04 -0.04 2.63 2.90 3kafA1 MET 146 HG3 -0.08 -0.04 -0.10 -0.04 2.56 2.30 3kafA1 MET 146 HE3 0.09 0.02 0.00 -0.04 2.10 2.17 3kafA1 SER 147 H -0.06 0.55 0.32 -0.55 8.46 8.72 3kafA1 SER 147 HA -0.08 -0.02 0.56 -0.75 4.49 4.21 3kafA1 SER 147 HB2 -0.09 0.21 0.18 -0.04 3.95 4.20 3kafA1 SER 147 HB3 -0.11 -0.07 0.15 -0.04 3.93 3.86 3kafA1 GLY 148 H -0.07 0.22 -0.09 -0.55 8.43 7.95 3kafA1 GLY 148 HA2 0.04 0.05 0.63 -0.51 4.01 4.22 3kafA1 GLY 148 HA3 0.02 0.21 0.28 -0.51 4.01 4.02 3kafA1 PRO 149 HA -0.02 0.26 0.53 -0.51 4.44 4.70 3kafA1 PRO 149 HB2 0.10 -0.03 -0.06 -0.04 2.28 2.25 3kafA1 PRO 149 HB3 -0.09 -0.04 0.01 -0.04 2.02 1.86 3kafA1 PRO 149 HG2 0.13 -0.00 0.06 -0.04 2.03 2.19 3kafA1 PRO 149 HG3 0.05 0.01 0.03 -0.04 2.03 2.07 3kafA1 PRO 149 HD2 0.11 0.13 0.20 -0.04 3.68 4.08 3kafA1 PRO 149 HD3 0.07 0.11 0.21 -0.04 3.65 4.00 3kafA1 VAL 150 H -0.04 0.47 0.33 -0.55 8.24 8.45 3kafA1 VAL 150 HA 0.19 0.20 0.77 -0.75 4.13 4.54 3kafA1 VAL 150 HB 0.04 -0.10 0.00 -0.04 2.12 2.03 3kafA1 VAL 150 HG13 0.05 -0.02 -0.35 -0.04 0.97 0.61 3kafA1 VAL 150 HG23 -0.04 0.08 -0.17 -0.04 0.95 0.78 3kafA1 PHE 151 H 0.36 0.26 0.14 -0.55 8.34 8.56 3kafA1 PHE 151 HA 0.19 0.21 0.75 -0.75 4.62 5.03 3kafA1 PHE 151 HB2 0.09 0.01 0.13 -0.04 3.15 3.33 3kafA1 PHE 151 HB3 0.11 0.03 -0.03 -0.04 3.06 3.12 3kafA1 PHE 151 HD2 0.09 0.02 -0.11 -0.04 7.28 7.24 3kafA1 PHE 151 HE2 0.03 0.04 -0.12 -0.04 7.38 7.29 3kafA1 PHE 151 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.21 3kafA1 THR 152 H 0.27 0.58 0.39 -0.55 8.28 8.97 3kafA1 THR 152 HA 0.18 0.23 0.76 -0.75 4.39 4.81 3kafA1 THR 152 HB 0.14 -0.06 0.19 -0.04 4.32 4.55 3kafA1 THR 152 HG23 0.14 0.02 -0.28 -0.04 1.22 1.06 3kafA1 ASP 153 H 0.10 0.16 0.17 -0.55 8.40 8.29 3kafA1 ASP 153 HA 0.09 0.20 0.49 -0.75 4.63 4.66 3kafA1 ASP 153 HB2 0.05 -0.04 0.13 -0.04 2.71 2.80 3kafA1 ASP 153 HB3 0.04 0.06 0.17 -0.04 2.70 2.92 3kafA1 SER 154 H 0.12 -0.04 -0.52 -0.55 8.46 7.48 3kafA1 SER 154 HA -0.02 0.05 0.71 -0.75 4.49 4.47 3kafA1 SER 154 HB2 0.08 0.02 -0.13 -0.04 3.95 3.88 3kafA1 SER 154 HB3 0.02 0.05 0.06 -0.04 3.93 4.03 3kafA1 GLY 155 H 0.01 0.41 -0.10 -0.55 8.43 8.20 3kafA1 GLY 155 HA2 -0.39 -0.03 0.33 -0.51 4.01 3.41 3kafA1 GLY 155 HA3 -0.21 0.11 0.33 -0.51 4.01 3.73 3kafA1 ILE 156 H -0.14 0.50 0.19 -0.55 8.25 8.25 3kafA1 ILE 156 HA -0.24 0.27 1.17 -0.75 4.18 4.62 3kafA1 ILE 156 HB -0.18 -0.03 0.08 -0.04 1.89 1.72 3kafA1 ILE 156 HG12 -0.95 0.03 -0.14 -0.04 1.49 0.39 3kafA1 ILE 156 HG13 0.02 -0.12 -0.32 -0.04 1.21 0.76 3kafA1 ILE 156 HG23 -0.60 0.04 -0.16 -0.04 0.93 0.16 3kafA1 ILE 156 HD13 -0.04 -0.01 -0.17 -0.04 0.88 0.63 3kafA1 HIS 157 H 0.15 0.72 0.29 -0.55 8.41 9.03 3kafA1 HIS 157 HA 0.06 0.22 0.80 -0.75 4.63 4.95 3kafA1 HIS 157 HB2 0.11 0.01 -0.06 -0.04 3.26 3.28 3kafA1 HIS 157 HB3 0.32 0.03 -0.13 -0.04 3.20 3.38 3kafA1 HIS 157 HD2 0.13 0.16 -0.18 -0.04 6.97 7.04 3kafA1 HIS 157 HE1 0.19 -0.00 -0.17 -0.04 7.75 7.72 3kafA1 ILE 158 H 0.18 0.54 0.34 -0.55 8.25 8.76 3kafA1 ILE 158 HA 0.11 0.34 0.56 -0.75 4.18 4.45 3kafA1 ILE 158 HB 0.26 -0.15 0.17 -0.04 1.89 2.13 3kafA1 ILE 158 HG12 0.11 0.11 -0.09 -0.04 1.49 1.59 3kafA1 ILE 158 HG13 0.10 -0.05 -0.21 -0.04 1.21 1.01 3kafA1 ILE 158 HG23 0.26 0.05 -0.19 -0.04 0.93 1.00 3kafA1 ILE 158 HD13 0.15 0.01 -0.09 -0.04 0.88 0.92 3kafA1 ILE 159 H 0.03 0.29 0.06 -0.55 8.25 8.08 3kafA1 ILE 159 HA 0.15 0.23 0.86 -0.75 4.18 4.66 3kafA1 ILE 159 HB -0.18 0.00 0.05 -0.04 1.89 1.72 3kafA1 ILE 159 HG12 -0.54 0.01 -0.18 -0.04 1.49 0.74 3kafA1 ILE 159 HG13 -0.06 -0.14 -0.37 -0.04 1.21 0.60 3kafA1 ILE 159 HG23 -0.23 0.02 -0.23 -0.04 0.93 0.44 3kafA1 ILE 159 HD13 -0.76 0.02 -0.11 -0.04 0.88 -0.01 3kafA1 LEU 160 H -0.14 0.78 0.28 -0.55 8.37 8.74 3kafA1 LEU 160 HA -0.24 0.33 1.14 -0.75 4.35 4.83 3kafA1 LEU 160 HB2 -0.96 0.00 -0.14 -0.04 1.64 0.50 3kafA1 LEU 160 HB3 -1.07 -0.09 0.03 -0.04 1.64 0.47 3kafA1 LEU 160 HG -0.25 0.07 -0.50 -0.04 1.64 0.91 3kafA1 LEU 160 HD13 -0.18 0.02 -0.24 -0.04 0.93 0.49 3kafA1 LEU 160 HD23 -0.34 -0.04 -0.10 -0.04 0.89 0.37 3kafA1 ARG 161 H -0.13 0.63 0.16 -0.55 8.46 8.56 3kafA1 ARG 161 HA -0.11 0.04 0.72 -0.75 4.34 4.24 3kafA1 ARG 161 HB2 -0.14 0.07 0.01 -0.04 1.90 1.81 3kafA1 ARG 161 HB3 -0.10 0.14 0.10 -0.04 1.80 1.90 3kafA1 ARG 161 HG2 -0.11 -0.25 -0.41 -0.04 1.67 0.86 3kafA1 ARG 161 HG3 -0.17 0.07 -0.04 -0.04 1.67 1.49 3kafA1 ARG 161 HD2 -0.20 0.22 -0.13 -0.04 3.22 3.07 3kafA1 ARG 161 HD3 -0.11 -0.01 -0.65 -0.04 3.22 2.41 3kafA1 THR 162 H -0.08 0.58 0.44 -0.55 8.28 8.67 3kafA1 THR 162 HA -0.07 0.15 0.83 -0.75 4.39 4.55 3kafA1 THR 162 HB -0.03 -0.01 0.02 -0.04 4.32 4.26 3kafA1 THR 162 HG23 -0.06 0.02 -0.14 -0.04 1.22 1.00 3kafA1 GLU 163 H -0.10 0.47 0.11 -0.55 8.60 8.54 3kafA1 GLU 163 HA -0.06 0.22 0.54 -0.75 4.29 4.24 3kafA1 GLU 163 HB2 -0.08 -0.08 -0.01 -0.04 2.09 1.88 3kafA1 GLU 163 HB3 -0.06 0.06 0.03 -0.04 1.99 1.98 3kafA1 GLU 163 HG2 -0.04 0.11 -0.10 -0.04 2.34 2.27 3kafA1 GLU 163 HG3 -0.04 -0.12 -0.77 -0.04 2.34 1.37