============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 5 1.000 6.142 -6.656 -15.134 -99.200 -91.000 PHE 12 1.000 -1.554 4.123 -19.743 -99.200 -91.000 HIS 24 0.900 3.814 7.783 -1.936 -99.200 -91.000 PHE 32 1.000 4.416 -3.352 -10.930 -99.200 -91.000 PHE 42 1.000 1.583 -6.521 -15.488 -99.200 -91.000 PHE 49 1.000 -7.478 7.915 -19.744 -99.200 -91.000 TYR 60 0.840 -9.248 -6.743 -21.400 -99.200 -91.000 PHE 74 1.000 -11.686 -5.949 -16.598 -99.200 -91.000 PHE 84 1.000 -5.111 -15.548 -16.525 -99.200 -91.000 TYR 91 0.840 -10.249 -17.916 6.565 -99.200 -91.000 PHE 102 1.000 -1.997 5.519 3.620 -99.200 -91.000 HIS 103 0.900 -8.994 6.239 8.942 -99.200 -91.000 PHE 105 1.000 1.577 7.561 7.446 -99.200 -91.000 PHE 108 1.000 2.154 10.427 14.325 -99.200 -91.000 TYR 121 0.840 3.192 6.970 17.872 -99.200 -91.000 TYR 134 0.840 -7.435 -11.363 10.509 -99.200 -91.000 HIS 141 0.900 -5.980 -21.456 6.709 -99.200 -91.000 PHE 156 1.000 2.464 -13.157 2.728 -99.200 -91.000 HIS 174 0.900 7.654 -0.174 1.998 -99.200 -91.000 HIS 182 0.900 14.253 9.959 6.775 -99.200 -91.000 PHE 183 1.000 9.940 12.579 6.470 -99.200 -91.000 TYR 198 0.840 0.783 -8.301 6.442 -99.200 -91.000 PHE 208 1.000 5.651 -4.902 -0.091 -99.200 -91.000 TYR 210 0.840 12.668 -7.765 -7.269 -99.200 -91.000 HIS 214 0.900 14.305 2.997 -6.645 -99.200 -91.000 TYR 222 0.840 3.613 10.540 3.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kjyA1 LEU -8 HA -0.01 -0.06 0.18 -0.75 4.35 3.71 3kjyA1 LEU -8 HB2 0.01 -0.04 -0.10 -0.04 1.64 1.46 3kjyA1 LEU -8 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.61 3kjyA1 LEU -8 HG 0.02 0.20 0.11 -0.04 1.64 1.92 3kjyA1 LEU -8 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 3kjyA1 LEU -8 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 3kjyA1 GLU -7 H -0.04 0.21 0.18 -0.55 8.60 8.40 3kjyA1 GLU -7 HA -0.07 0.32 0.98 -0.75 4.29 4.76 3kjyA1 GLU -7 HB2 -0.05 -0.08 0.01 -0.04 2.09 1.92 3kjyA1 GLU -7 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.83 3kjyA1 GLU -7 HG2 -0.05 0.24 -0.07 -0.04 2.34 2.42 3kjyA1 GLU -7 HG3 -0.03 -0.06 -0.25 -0.04 2.34 1.96 3kjyA1 VAL -6 H -0.11 0.66 0.33 -0.55 8.24 8.57 3kjyA1 VAL -6 HA -0.21 0.14 1.00 -0.75 4.13 4.31 3kjyA1 VAL -6 HB 0.00 -0.06 0.10 -0.04 2.12 2.13 3kjyA1 VAL -6 HG13 -0.64 0.01 -0.11 -0.04 0.97 0.19 3kjyA1 VAL -6 HG23 -0.02 0.03 -0.25 -0.04 0.95 0.67 3kjyA1 LEU -5 H -0.28 0.17 0.12 -0.55 8.37 7.84 3kjyA1 LEU -5 HA -0.20 0.24 0.95 -0.75 4.35 4.58 3kjyA1 LEU -5 HB2 -0.16 -0.04 0.13 -0.04 1.64 1.52 3kjyA1 LEU -5 HB3 -0.12 0.06 -0.12 -0.04 1.64 1.42 3kjyA1 LEU -5 HG -0.11 -0.04 -0.06 -0.04 1.64 1.39 3kjyA1 LEU -5 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 3kjyA1 LEU -5 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.58 3kjyA1 PHE -4 H -0.19 0.79 0.37 -0.55 8.34 8.77 3kjyA1 PHE -4 HA -0.14 0.12 0.89 -0.75 4.62 4.74 3kjyA1 PHE -4 HB2 -0.83 0.05 0.13 -0.04 3.15 2.46 3kjyA1 PHE -4 HB3 -0.09 -0.01 -0.01 -0.04 3.06 2.91 3kjyA1 PHE -4 HD2 -0.55 0.07 -0.05 -0.04 7.28 6.71 3kjyA1 PHE -4 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.19 3kjyA1 PHE -4 HZ 0.36 0.02 -0.09 -0.04 7.32 7.56 3kjyA1 GLN -3 H 0.10 0.14 0.06 -0.55 8.47 8.23 3kjyA1 GLN -3 HA 0.11 0.15 0.42 -0.75 4.36 4.28 3kjyA1 GLN -3 HB2 0.03 -0.00 0.06 -0.04 2.15 2.20 3kjyA1 GLN -3 HB3 0.03 0.14 -0.03 -0.04 2.02 2.12 3kjyA1 GLN -3 HG2 -0.03 -0.04 -0.16 -0.04 2.40 2.13 3kjyA1 GLN -3 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 3kjyA1 GLN -3 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.77 3kjyA1 GLN -3 HE22 -0.08 0.01 -0.05 -0.04 7.69 7.54 3kjyA1 THR 4 HA 0.03 -0.05 0.10 -0.75 4.39 3.72 3kjyA1 THR 4 HB 0.09 -0.26 0.14 -0.04 4.32 4.24 3kjyA1 THR 4 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 3kjyA1 LYS 5 H 0.08 0.09 0.08 -0.55 8.42 8.12 3kjyA1 LYS 5 HA -0.05 0.03 0.61 -0.75 4.32 4.16 3kjyA1 LYS 5 HB2 0.25 0.05 0.13 -0.04 1.87 2.27 3kjyA1 LYS 5 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 3kjyA1 LYS 5 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 3kjyA1 LYS 5 HG3 0.09 -0.00 0.11 -0.04 1.46 1.61 3kjyA1 LYS 5 HD2 0.20 0.06 0.04 -0.04 1.69 1.95 3kjyA1 LYS 5 HD3 0.15 -0.02 0.02 -0.04 1.68 1.79 3kjyA1 LYS 5 HE2 0.10 0.02 0.02 -0.04 2.99 3.09 3kjyA1 LYS 5 HE3 0.11 0.01 0.01 -0.04 2.99 3.09 3kjyA1 LEU 6 H 0.18 0.08 0.04 -0.55 8.37 8.13 3kjyA1 LEU 6 HA 0.26 0.27 0.76 -0.75 4.35 4.90 3kjyA1 LEU 6 HB2 0.21 0.11 0.23 -0.04 1.64 2.14 3kjyA1 LEU 6 HB3 0.14 -0.01 -0.02 -0.04 1.64 1.70 3kjyA1 LEU 6 HG 0.30 -0.11 -0.05 -0.04 1.64 1.73 3kjyA1 LEU 6 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 3kjyA1 LEU 6 HD23 0.17 0.01 -0.10 -0.04 0.89 0.94 3kjyA1 GLN 7 H 0.15 0.72 0.35 -0.55 8.47 9.14 3kjyA1 GLN 7 HA 0.04 0.25 1.03 -0.75 4.36 4.93 3kjyA1 GLN 7 HB2 0.03 0.08 -0.14 -0.04 2.15 2.08 3kjyA1 GLN 7 HB3 0.13 -0.02 0.14 -0.04 2.02 2.22 3kjyA1 GLN 7 HG2 -0.64 -0.09 -0.31 -0.04 2.40 1.32 3kjyA1 GLN 7 HG3 -0.34 0.06 -0.11 -0.04 2.39 1.96 3kjyA1 GLN 7 HE21 -0.02 -0.03 -0.09 -0.04 6.97 6.80 3kjyA1 GLN 7 HE22 -0.54 0.00 -0.14 -0.04 7.69 6.97 3kjyA1 LEU 8 H 0.01 0.65 0.33 -0.55 8.37 8.81 3kjyA1 LEU 8 HA 0.06 0.22 1.10 -0.75 4.35 4.97 3kjyA1 LEU 8 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.53 3kjyA1 LEU 8 HB3 -0.02 -0.02 0.15 -0.04 1.64 1.70 3kjyA1 LEU 8 HG -0.04 0.04 -0.30 -0.04 1.64 1.30 3kjyA1 LEU 8 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.77 3kjyA1 LEU 8 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 3kjyA1 PHE 9 H 0.29 0.75 0.42 -0.55 8.34 9.24 3kjyA1 PHE 9 HA -0.02 0.37 1.01 -0.75 4.62 5.22 3kjyA1 PHE 9 HB2 -0.06 -0.13 0.20 -0.04 3.15 3.12 3kjyA1 PHE 9 HB3 -0.03 0.02 0.01 -0.04 3.06 3.02 3kjyA1 PHE 9 HD2 0.02 0.07 -0.08 -0.04 7.28 7.25 3kjyA1 PHE 9 HE2 0.07 0.01 -0.09 -0.04 7.38 7.32 3kjyA1 PHE 9 HZ 0.07 0.00 -0.09 -0.04 7.32 7.26 3kjyA1 VAL 10 H 0.03 0.73 0.32 -0.55 8.24 8.77 3kjyA1 VAL 10 HA 0.02 0.03 0.86 -0.75 4.13 4.29 3kjyA1 VAL 10 HB -0.01 -0.07 0.06 -0.04 2.12 2.06 3kjyA1 VAL 10 HG13 -0.07 0.01 -0.31 -0.04 0.97 0.56 3kjyA1 VAL 10 HG23 -0.07 0.04 -0.26 -0.04 0.95 0.62 3kjyA1 LYS 11 H 0.01 0.07 0.11 -0.55 8.42 8.06 3kjyA1 LYS 11 HA 0.03 0.23 0.62 -0.75 4.32 4.45 3kjyA1 LYS 11 HB2 0.03 -0.04 -0.01 -0.04 1.87 1.81 3kjyA1 LYS 11 HB3 0.04 0.11 0.06 -0.04 1.79 1.97 3kjyA1 LYS 11 HG2 0.02 0.06 0.09 -0.04 1.46 1.58 3kjyA1 LYS 11 HG3 0.01 -0.12 0.06 -0.04 1.46 1.38 3kjyA1 LYS 11 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 3kjyA1 LYS 11 HD3 0.04 0.04 0.06 -0.04 1.68 1.78 3kjyA1 LYS 11 HE2 0.01 -0.00 0.06 -0.04 2.99 3.02 3kjyA1 LYS 11 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01 3kjyA1 ALA 12 H 0.04 0.63 0.30 -0.55 8.40 8.82 3kjyA1 ALA 12 HA 0.04 0.16 0.79 -0.75 4.34 4.57 3kjyA1 ALA 12 HB3 0.04 -0.01 -0.15 -0.04 1.41 1.24 3kjyA1 SER 13 H 0.06 0.57 -0.00 -0.55 8.46 8.54 3kjyA1 SER 13 HA 0.08 0.07 0.48 -0.75 4.49 4.37 3kjyA1 SER 13 HB2 0.11 -0.09 0.06 -0.04 3.95 3.99 3kjyA1 SER 13 HB3 0.10 0.25 -0.33 -0.04 3.93 3.91 3kjyA1 GLU 14 H 0.07 0.12 0.13 -0.55 8.60 8.37 3kjyA1 GLU 14 HA 0.04 0.17 0.39 -0.75 4.29 4.14 3kjyA1 GLU 14 HB2 0.04 -0.08 0.11 -0.04 2.09 2.12 3kjyA1 GLU 14 HB3 0.03 0.07 0.02 -0.04 1.99 2.08 3kjyA1 GLU 14 HG2 0.04 0.07 0.05 -0.04 2.34 2.47 3kjyA1 GLU 14 HG3 0.06 -0.07 0.11 -0.04 2.34 2.39 3kjyA1 ASP 15 H 0.05 -0.01 -0.14 -0.55 8.40 7.74 3kjyA1 ASP 15 HA 0.03 0.22 0.61 -0.75 4.63 4.73 3kjyA1 ASP 15 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 3kjyA1 ASP 15 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 3kjyA1 GLY 16 H 0.05 0.16 -0.73 -0.55 8.43 7.36 3kjyA1 GLY 16 HA2 0.04 0.10 0.20 -0.51 4.01 3.84 3kjyA1 GLY 16 HA3 0.03 0.13 0.31 -0.51 4.01 3.97 3kjyA1 GLU 17 H 0.06 -0.14 -0.37 -0.55 8.60 7.60 3kjyA1 GLU 17 HA 0.04 0.27 0.51 -0.75 4.29 4.36 3kjyA1 GLU 17 HB2 0.06 -0.12 -0.06 -0.04 2.09 1.94 3kjyA1 GLU 17 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 3kjyA1 GLU 17 HG2 0.03 0.06 -0.08 -0.04 2.34 2.30 3kjyA1 GLU 17 HG3 0.03 0.18 -0.21 -0.04 2.34 2.30 3kjyA1 SER 18 H 0.09 -0.10 -0.07 -0.55 8.46 7.83 3kjyA1 SER 18 HA 0.07 0.29 0.73 -0.75 4.49 4.84 3kjyA1 SER 18 HB2 -0.03 0.03 0.17 -0.04 3.95 4.08 3kjyA1 SER 18 HB3 0.21 0.06 -0.08 -0.04 3.93 4.09 3kjyA1 VAL 19 H 0.04 0.19 0.09 -0.55 8.24 8.00 3kjyA1 VAL 19 HA 0.04 0.17 0.68 -0.75 4.13 4.26 3kjyA1 VAL 19 HB 0.07 0.07 0.00 -0.04 2.12 2.22 3kjyA1 VAL 19 HG13 0.11 0.01 -0.07 -0.04 0.97 0.97 3kjyA1 VAL 19 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 3kjyA1 GLY 20 H 0.05 0.83 0.07 -0.55 8.43 8.83 3kjyA1 GLY 20 HA2 0.09 -0.09 0.25 -0.51 4.01 3.75 3kjyA1 GLY 20 HA3 0.07 0.20 -0.28 -0.51 4.01 3.49 3kjyA1 HIS 21 H 0.20 0.09 0.04 -0.55 8.41 8.19 3kjyA1 HIS 21 HA 0.08 0.06 0.52 -0.75 4.63 4.53 3kjyA1 HIS 21 HB2 0.11 -0.05 -0.21 -0.04 3.26 3.07 3kjyA1 HIS 21 HB3 0.08 0.02 0.10 -0.04 3.20 3.37 3kjyA1 HIS 21 HD2 0.16 -0.02 -0.00 -0.04 6.97 7.07 3kjyA1 HIS 21 HE1 0.27 0.01 -0.04 -0.04 7.75 7.94 3kjyA1 CYS 22 H -0.21 0.18 0.04 -0.55 8.50 7.96 3kjyA1 CYS 22 HA -0.37 0.10 0.33 -0.75 4.58 3.89 3kjyA1 CYS 22 HB2 -0.06 0.33 0.35 -0.04 2.97 3.54 3kjyA1 CYS 22 HB3 -0.05 -0.02 -0.05 -0.04 2.97 2.82 3kjyA1 PRO 23 HA -0.06 0.11 0.37 -0.51 4.44 4.35 3kjyA1 PRO 23 HB2 -0.20 0.06 -0.03 -0.04 2.28 2.08 3kjyA1 PRO 23 HB3 -0.16 0.02 -0.11 -0.04 2.02 1.72 3kjyA1 PRO 23 HG2 -0.24 0.07 0.06 -0.04 2.03 1.88 3kjyA1 PRO 23 HG3 -0.09 0.10 0.04 -0.04 2.03 2.04 3kjyA1 PRO 23 HD2 -0.10 0.10 0.18 -0.04 3.68 3.82 3kjyA1 PRO 23 HD3 -0.35 0.18 0.17 -0.04 3.65 3.61 3kjyA1 SER 24 H -0.07 0.15 -0.11 -0.55 8.46 7.88 3kjyA1 SER 24 HA -0.03 0.12 0.61 -0.75 4.49 4.43 3kjyA1 SER 24 HB2 -0.03 0.07 0.13 -0.04 3.95 4.08 3kjyA1 SER 24 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 3kjyA1 CYS 25 H -0.03 0.09 -0.17 -0.55 8.50 7.84 3kjyA1 CYS 25 HA -0.00 0.06 0.53 -0.75 4.58 4.42 3kjyA1 CYS 25 HB2 -0.01 0.23 0.15 -0.04 2.97 3.30 3kjyA1 CYS 25 HB3 0.01 0.05 0.00 -0.04 2.97 2.99 3kjyA1 GLN 26 H 0.01 0.39 -0.10 -0.55 8.47 8.21 3kjyA1 GLN 26 HA 0.16 0.10 0.33 -0.75 4.36 4.19 3kjyA1 GLN 26 HB2 0.01 0.08 0.07 -0.04 2.15 2.28 3kjyA1 GLN 26 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 3kjyA1 GLN 26 HG2 -0.01 -0.02 -0.28 -0.04 2.40 2.04 3kjyA1 GLN 26 HG3 -0.09 0.04 -0.05 -0.04 2.39 2.25 3kjyA1 GLN 26 HE21 -0.98 -0.02 -0.14 -0.04 6.97 5.79 3kjyA1 GLN 26 HE22 -0.43 0.02 -0.14 -0.04 7.69 7.10 3kjyA1 ARG 27 H 0.00 0.47 -0.16 -0.55 8.46 8.23 3kjyA1 ARG 27 HA 0.00 0.11 0.49 -0.75 4.34 4.19 3kjyA1 ARG 27 HB2 -0.02 0.16 0.18 -0.04 1.90 2.18 3kjyA1 ARG 27 HB3 -0.01 0.07 0.21 -0.04 1.80 2.03 3kjyA1 ARG 27 HG2 -0.02 -0.02 -0.38 -0.04 1.67 1.20 3kjyA1 ARG 27 HG3 -0.01 -0.11 -0.44 -0.04 1.67 1.07 3kjyA1 ARG 27 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 3kjyA1 ARG 27 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 3kjyA1 LEU 28 H 0.01 0.48 -0.18 -0.55 8.37 8.13 3kjyA1 LEU 28 HA -0.04 -0.00 0.47 -0.75 4.35 4.02 3kjyA1 LEU 28 HB2 -0.02 0.11 0.03 -0.04 1.64 1.72 3kjyA1 LEU 28 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.49 3kjyA1 LEU 28 HG -0.01 0.14 0.06 -0.04 1.64 1.79 3kjyA1 LEU 28 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 3kjyA1 LEU 28 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 3kjyA1 PHE 29 H 0.13 0.54 -0.14 -0.55 8.34 8.31 3kjyA1 PHE 29 HA -0.14 0.00 0.41 -0.75 4.62 4.15 3kjyA1 PHE 29 HB2 -0.03 0.11 0.10 -0.04 3.15 3.29 3kjyA1 PHE 29 HB3 -0.05 0.12 0.17 -0.04 3.06 3.26 3kjyA1 PHE 29 HD2 -0.04 -0.02 0.02 -0.04 7.28 7.20 3kjyA1 PHE 29 HE2 -0.21 -0.00 -0.05 -0.04 7.38 7.08 3kjyA1 PHE 29 HZ 0.29 -0.01 -0.07 -0.04 7.32 7.49 3kjyA1 MET 30 H 0.01 0.71 -0.12 -0.55 8.47 8.53 3kjyA1 MET 30 HA -0.15 0.04 0.42 -0.75 4.52 4.07 3kjyA1 MET 30 HB2 -0.04 0.15 0.14 -0.04 2.15 2.37 3kjyA1 MET 30 HB3 -0.06 -0.15 -0.09 -0.04 2.03 1.69 3kjyA1 MET 30 HG2 -0.11 0.16 -0.07 -0.04 2.63 2.57 3kjyA1 MET 30 HG3 -0.08 0.21 0.07 -0.04 2.56 2.71 3kjyA1 MET 30 HE3 0.00 -0.05 -0.19 -0.04 2.10 1.83 3kjyA1 VAL 31 H -0.06 0.48 -0.17 -0.55 8.24 7.95 3kjyA1 VAL 31 HA -0.08 -0.04 0.26 -0.75 4.13 3.52 3kjyA1 VAL 31 HB -0.09 0.10 0.12 -0.04 2.12 2.21 3kjyA1 VAL 31 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 3kjyA1 VAL 31 HG23 -0.05 0.04 0.01 -0.04 0.95 0.91 3kjyA1 LEU 32 H -0.20 0.59 -0.23 -0.55 8.37 7.99 3kjyA1 LEU 32 HA -0.30 0.02 0.36 -0.75 4.35 3.68 3kjyA1 LEU 32 HB2 -0.72 0.13 0.10 -0.04 1.64 1.10 3kjyA1 LEU 32 HB3 -1.57 0.01 -0.09 -0.04 1.64 -0.06 3kjyA1 LEU 32 HG -0.31 -0.04 -0.04 -0.04 1.64 1.21 3kjyA1 LEU 32 HD13 -0.45 -0.01 -0.15 -0.04 0.93 0.28 3kjyA1 LEU 32 HD23 -0.35 -0.00 -0.08 -0.04 0.89 0.41 3kjyA1 LEU 33 H -0.16 0.52 -0.13 -0.55 8.37 8.06 3kjyA1 LEU 33 HA 0.05 0.03 0.49 -0.75 4.35 4.17 3kjyA1 LEU 33 HB2 -0.12 0.10 0.17 -0.04 1.64 1.74 3kjyA1 LEU 33 HB3 -0.05 -0.10 -0.04 -0.04 1.64 1.41 3kjyA1 LEU 33 HG -0.04 0.11 0.00 -0.04 1.64 1.67 3kjyA1 LEU 33 HD13 -0.42 -0.01 -0.10 -0.04 0.93 0.36 3kjyA1 LEU 33 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 3kjyA1 LEU 34 H -0.07 0.74 -0.08 -0.55 8.37 8.41 3kjyA1 LEU 34 HA -0.01 -0.03 0.35 -0.75 4.35 3.91 3kjyA1 LEU 34 HB2 -0.06 0.10 0.01 -0.04 1.64 1.64 3kjyA1 LEU 34 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.50 3kjyA1 LEU 34 HG -0.07 0.08 -0.02 -0.04 1.64 1.59 3kjyA1 LEU 34 HD13 -0.08 -0.03 -0.24 -0.04 0.93 0.53 3kjyA1 LEU 34 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 3kjyA1 LYS 35 H -0.06 0.37 -0.35 -0.55 8.42 7.83 3kjyA1 LYS 35 HA 0.04 0.10 0.56 -0.75 4.32 4.26 3kjyA1 LYS 35 HB2 -0.11 0.07 0.12 -0.04 1.87 1.91 3kjyA1 LYS 35 HB3 -0.10 -0.05 -0.03 -0.04 1.79 1.58 3kjyA1 LYS 35 HG2 -0.10 0.10 -0.02 -0.04 1.46 1.40 3kjyA1 LYS 35 HG3 -0.19 -0.09 -0.08 -0.04 1.46 1.06 3kjyA1 LYS 35 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.53 3kjyA1 LYS 35 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.69 3kjyA1 LYS 35 HE2 -0.08 -0.23 -0.07 -0.04 2.99 2.58 3kjyA1 LYS 35 HE3 -0.14 0.01 -0.18 -0.04 2.99 2.63 3kjyA1 GLY 36 H 0.05 0.33 -0.39 -0.55 8.43 7.87 3kjyA1 GLY 36 HA2 0.12 -0.00 0.29 -0.51 4.01 3.91 3kjyA1 GLY 36 HA3 0.12 0.02 0.50 -0.51 4.01 4.14 3kjyA1 VAL 37 H 0.11 0.20 -0.11 -0.55 8.24 7.89 3kjyA1 VAL 37 HA 0.38 0.15 0.70 -0.75 4.13 4.60 3kjyA1 VAL 37 HB -0.27 0.01 -0.07 -0.04 2.12 1.76 3kjyA1 VAL 37 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.78 3kjyA1 VAL 37 HG23 0.01 0.04 -0.00 -0.04 0.95 0.96 3kjyA1 PRO 38 HA 0.22 0.12 0.47 -0.51 4.44 4.74 3kjyA1 PRO 38 HB2 0.14 -0.07 0.03 -0.04 2.28 2.33 3kjyA1 PRO 38 HB3 0.11 0.07 0.18 -0.04 2.02 2.33 3kjyA1 PRO 38 HG2 0.14 -0.01 0.08 -0.04 2.03 2.19 3kjyA1 PRO 38 HG3 0.13 0.01 0.11 -0.04 2.03 2.24 3kjyA1 PRO 38 HD2 0.23 0.05 0.22 -0.04 3.68 4.13 3kjyA1 PRO 38 HD3 0.25 0.24 0.25 -0.04 3.65 4.34 3kjyA1 PHE 39 H 0.08 0.41 0.39 -0.55 8.34 8.67 3kjyA1 PHE 39 HA 0.07 0.07 0.51 -0.75 4.62 4.52 3kjyA1 PHE 39 HB2 0.03 0.00 0.04 -0.04 3.15 3.18 3kjyA1 PHE 39 HB3 0.04 0.14 -0.19 -0.04 3.06 3.01 3kjyA1 PHE 39 HD2 0.01 0.22 -0.29 -0.04 7.28 7.18 3kjyA1 PHE 39 HE2 -0.27 -0.02 -0.18 -0.04 7.38 6.88 3kjyA1 PHE 39 HZ -0.51 -0.00 -0.10 -0.04 7.32 6.67 3kjyA1 THR 40 H 0.16 0.69 0.38 -0.55 8.28 8.96 3kjyA1 THR 40 HA -0.11 0.27 1.13 -0.75 4.39 4.92 3kjyA1 THR 40 HB -0.04 -0.01 0.16 -0.04 4.32 4.39 3kjyA1 THR 40 HG23 -0.10 -0.02 -0.20 -0.04 1.22 0.87 3kjyA1 LEU 41 H -0.08 0.71 0.36 -0.55 8.37 8.81 3kjyA1 LEU 41 HA -0.09 0.23 1.02 -0.75 4.35 4.77 3kjyA1 LEU 41 HB2 -0.07 -0.00 0.02 -0.04 1.64 1.55 3kjyA1 LEU 41 HB3 -0.03 -0.06 0.17 -0.04 1.64 1.68 3kjyA1 LEU 41 HG -0.23 0.09 -0.15 -0.04 1.64 1.31 3kjyA1 LEU 41 HD13 -1.06 -0.01 -0.08 -0.04 0.93 -0.25 3kjyA1 LEU 41 HD23 -0.18 -0.02 -0.20 -0.04 0.89 0.45 3kjyA1 THR 42 H -0.26 0.73 0.29 -0.55 8.28 8.49 3kjyA1 THR 42 HA -0.12 0.24 1.18 -0.75 4.39 4.92 3kjyA1 THR 42 HB -0.69 -0.07 0.10 -0.04 4.32 3.61 3kjyA1 THR 42 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.13 3kjyA1 THR 43 H -0.04 0.45 0.15 -0.55 8.28 8.29 3kjyA1 THR 43 HA 0.00 0.17 0.54 -0.75 4.39 4.34 3kjyA1 THR 43 HB 0.02 -0.16 -0.10 -0.04 4.32 4.04 3kjyA1 THR 43 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 3kjyA1 VAL 44 H 0.05 0.28 0.29 -0.55 8.24 8.31 3kjyA1 VAL 44 HA 0.07 0.16 0.83 -0.75 4.13 4.43 3kjyA1 VAL 44 HB 0.07 -0.08 0.02 -0.04 2.12 2.09 3kjyA1 VAL 44 HG13 0.06 0.05 -0.10 -0.04 0.97 0.93 3kjyA1 VAL 44 HG23 0.20 0.03 -0.24 -0.04 0.95 0.90 3kjyA1 ASP 45 H 0.04 0.16 0.05 -0.55 8.40 8.10 3kjyA1 ASP 45 HA 0.04 0.19 0.72 -0.75 4.63 4.82 3kjyA1 ASP 45 HB2 0.03 0.05 0.05 -0.04 2.71 2.81 3kjyA1 ASP 45 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 3kjyA1 PHE 56 HA -0.05 -0.03 0.12 -0.75 4.62 3.91 3kjyA1 PHE 56 HB2 -0.06 0.03 0.06 -0.04 3.15 3.14 3kjyA1 PHE 56 HB3 -0.05 -0.13 0.13 -0.04 3.06 2.97 3kjyA1 PHE 56 HD2 -0.09 -0.02 -0.02 -0.04 7.28 7.12 3kjyA1 PHE 56 HE2 -0.19 0.01 -0.11 -0.04 7.38 7.05 3kjyA1 PHE 56 HZ -0.35 0.04 -0.11 -0.04 7.32 6.86 3kjyA1 ALA 57 H 0.19 0.12 0.09 -0.55 8.40 8.26 3kjyA1 ALA 57 HA 0.04 0.25 0.94 -0.75 4.34 4.81 3kjyA1 ALA 57 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.39 3kjyA1 PRO 58 HA 0.01 -0.01 0.31 -0.51 4.44 4.25 3kjyA1 PRO 58 HB2 0.01 0.01 0.09 -0.04 2.28 2.35 3kjyA1 PRO 58 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 3kjyA1 PRO 58 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 3kjyA1 PRO 58 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 3kjyA1 PRO 58 HD2 0.01 0.08 0.16 -0.04 3.68 3.90 3kjyA1 PRO 58 HD3 0.02 0.22 0.26 -0.04 3.65 4.10 3kjyA1 GLY 59 H 0.01 0.13 0.18 -0.55 8.43 8.20 3kjyA1 GLY 59 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 3kjyA1 GLY 59 HA3 -0.00 0.02 0.37 -0.51 4.01 3.88 3kjyA1 SER 60 H -0.00 0.37 -0.19 -0.55 8.46 8.10 3kjyA1 SER 60 HA -0.04 0.00 0.54 -0.75 4.49 4.24 3kjyA1 SER 60 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.93 3kjyA1 SER 60 HB3 -0.15 0.00 0.03 -0.04 3.93 3.78 3kjyA1 GLN 61 H -0.08 0.26 0.22 -0.55 8.47 8.33 3kjyA1 GLN 61 HA -0.07 0.11 0.63 -0.75 4.36 4.28 3kjyA1 GLN 61 HB2 -0.03 0.05 0.10 -0.04 2.15 2.23 3kjyA1 GLN 61 HB3 -0.02 0.04 -0.00 -0.04 2.02 2.00 3kjyA1 GLN 61 HG2 -0.02 0.10 -0.06 -0.04 2.40 2.37 3kjyA1 GLN 61 HG3 -0.03 0.01 0.01 -0.04 2.39 2.34 3kjyA1 GLN 61 HE21 0.01 -0.05 0.02 -0.04 6.97 6.90 3kjyA1 GLN 61 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.62 3kjyA1 LEU 62 H -0.05 0.09 0.11 -0.55 8.37 7.97 3kjyA1 LEU 62 HA -0.07 0.06 0.35 -0.75 4.35 3.94 3kjyA1 LEU 62 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.60 3kjyA1 LEU 62 HB3 -0.00 0.02 0.01 -0.04 1.64 1.63 3kjyA1 LEU 62 HG -0.04 -0.02 -0.01 -0.04 1.64 1.53 3kjyA1 LEU 62 HD13 0.03 0.00 -0.23 -0.04 0.93 0.68 3kjyA1 LEU 62 HD23 -0.06 0.02 -0.20 -0.04 0.89 0.61 3kjyA1 PRO 63 HA -0.00 0.24 0.53 -0.51 4.44 4.70 3kjyA1 PRO 63 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.21 3kjyA1 PRO 63 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 3kjyA1 PRO 63 HG2 -0.02 -0.02 -0.05 -0.04 2.03 1.90 3kjyA1 PRO 63 HG3 -0.02 0.05 -0.29 -0.04 2.03 1.74 3kjyA1 PRO 63 HD2 -0.02 0.06 0.13 -0.04 3.68 3.81 3kjyA1 PRO 63 HD3 -0.02 -0.08 0.24 -0.04 3.65 3.75 3kjyA1 ILE 64 H 0.04 0.47 0.36 -0.55 8.25 8.57 3kjyA1 ILE 64 HA -0.08 0.23 0.90 -0.75 4.18 4.48 3kjyA1 ILE 64 HB -0.19 -0.05 0.07 -0.04 1.89 1.68 3kjyA1 ILE 64 HG12 -0.32 0.06 0.00 -0.04 1.49 1.20 3kjyA1 ILE 64 HG13 -0.24 -0.08 -0.45 -0.04 1.21 0.40 3kjyA1 ILE 64 HG23 -0.33 0.00 -0.21 -0.04 0.93 0.36 3kjyA1 ILE 64 HD13 -1.02 -0.02 -0.16 -0.04 0.88 -0.36 3kjyA1 LEU 65 H -0.00 0.64 0.32 -0.55 8.37 8.78 3kjyA1 LEU 65 HA 0.13 0.32 1.20 -0.75 4.35 5.24 3kjyA1 LEU 65 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.50 3kjyA1 LEU 65 HB3 -0.02 -0.10 0.13 -0.04 1.64 1.61 3kjyA1 LEU 65 HG 0.08 0.08 -0.45 -0.04 1.64 1.31 3kjyA1 LEU 65 HD13 0.05 0.03 -0.22 -0.04 0.93 0.75 3kjyA1 LEU 65 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.71 3kjyA1 LEU 66 H 0.24 0.89 0.37 -0.55 8.37 9.33 3kjyA1 LEU 66 HA 0.14 0.29 1.00 -0.75 4.35 5.03 3kjyA1 LEU 66 HB2 0.33 -0.01 0.18 -0.04 1.64 2.10 3kjyA1 LEU 66 HB3 0.17 0.10 -0.09 -0.04 1.64 1.78 3kjyA1 LEU 66 HG 0.38 -0.08 -0.11 -0.04 1.64 1.78 3kjyA1 LEU 66 HD13 0.25 -0.00 -0.07 -0.04 0.93 1.07 3kjyA1 LEU 66 HD23 0.16 0.01 -0.14 -0.04 0.89 0.88 3kjyA1 TYR 67 H 0.12 0.67 0.07 -0.55 8.29 8.60 3kjyA1 TYR 67 HA 0.06 0.47 0.82 -0.75 4.56 5.16 3kjyA1 TYR 67 HB2 0.03 -0.01 -0.16 -0.04 3.06 2.88 3kjyA1 TYR 67 HB3 -0.09 -0.08 0.02 -0.04 2.98 2.78 3kjyA1 TYR 67 HD2 0.11 -0.00 -0.17 -0.04 7.15 7.05 3kjyA1 TYR 67 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.86 3kjyA1 ASP 68 H -0.34 0.35 0.19 -0.55 8.40 8.06 3kjyA1 ASP 68 HA -0.19 0.06 0.38 -0.75 4.63 4.13 3kjyA1 ASP 68 HB2 -0.18 0.24 0.48 -0.04 2.71 3.22 3kjyA1 ASP 68 HB3 -0.10 -0.14 0.33 -0.04 2.70 2.74 3kjyA1 SER 69 H -0.05 0.00 0.25 -0.55 8.46 8.11 3kjyA1 SER 69 HA -0.00 0.23 0.72 -0.75 4.49 4.69 3kjyA1 SER 69 HB2 -0.02 -0.05 0.02 -0.04 3.95 3.86 3kjyA1 SER 69 HB3 -0.03 0.00 0.09 -0.04 3.93 3.96 3kjyA1 ASP 70 H -0.01 0.11 0.25 -0.55 8.40 8.19 3kjyA1 ASP 70 HA 0.00 0.00 0.53 -0.75 4.63 4.41 3kjyA1 ASP 70 HB2 0.04 0.28 0.25 -0.04 2.71 3.24 3kjyA1 ASP 70 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 3kjyA1 ALA 71 H 0.02 0.14 0.22 -0.55 8.40 8.24 3kjyA1 ALA 71 HA 0.08 0.38 1.05 -0.75 4.34 5.10 3kjyA1 ALA 71 HB3 0.24 0.01 -0.01 -0.04 1.41 1.61 3kjyA1 LYS 72 H -0.01 0.73 0.30 -0.55 8.42 8.88 3kjyA1 LYS 72 HA -0.04 0.11 0.92 -0.75 4.32 4.55 3kjyA1 LYS 72 HB2 -0.12 0.05 0.13 -0.04 1.87 1.89 3kjyA1 LYS 72 HB3 -0.08 -0.10 -0.01 -0.04 1.79 1.56 3kjyA1 LYS 72 HG2 -0.13 0.03 -0.04 -0.04 1.46 1.27 3kjyA1 LYS 72 HG3 -0.25 0.02 -0.27 -0.04 1.46 0.93 3kjyA1 LYS 72 HD2 -0.71 0.05 -0.09 -0.04 1.69 0.89 3kjyA1 LYS 72 HD3 -0.17 -0.05 -0.19 -0.04 1.68 1.23 3kjyA1 LYS 72 HE2 -0.42 0.02 -0.07 -0.04 2.99 2.48 3kjyA1 LYS 72 HE3 -0.25 0.01 -0.05 -0.04 2.99 2.66 3kjyA1 THR 73 H -0.03 0.10 0.16 -0.55 8.28 7.95 3kjyA1 THR 73 HA -0.11 0.29 1.06 -0.75 4.39 4.88 3kjyA1 THR 73 HB -0.14 0.08 0.18 -0.04 4.32 4.41 3kjyA1 THR 73 HG23 -0.15 0.00 -0.13 -0.04 1.22 0.90 3kjyA1 ASP 74 H -0.03 -0.01 0.08 -0.55 8.40 7.89 3kjyA1 ASP 74 HA -0.03 0.31 0.96 -0.75 4.63 5.12 3kjyA1 ASP 74 HB2 -0.01 -0.11 0.12 -0.04 2.71 2.67 3kjyA1 ASP 74 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.74 3kjyA1 THR 75 H -0.01 0.23 0.18 -0.55 8.28 8.12 3kjyA1 THR 75 HA -0.02 0.16 0.11 -0.75 4.39 3.89 3kjyA1 THR 75 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 3kjyA1 THR 75 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 3kjyA1 LEU 76 H -0.00 0.10 -0.04 -0.55 8.37 7.89 3kjyA1 LEU 76 HA -0.00 0.10 0.48 -0.75 4.35 4.18 3kjyA1 LEU 76 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 3kjyA1 LEU 76 HB3 0.00 -0.03 0.04 -0.04 1.64 1.62 3kjyA1 LEU 76 HG 0.00 0.01 -0.14 -0.04 1.64 1.48 3kjyA1 LEU 76 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 3kjyA1 LEU 76 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3kjyA1 GLN 77 H -0.00 0.04 -0.27 -0.55 8.47 7.70 3kjyA1 GLN 77 HA 0.02 0.05 0.40 -0.75 4.36 4.07 3kjyA1 GLN 77 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 3kjyA1 GLN 77 HB3 -0.01 0.11 0.15 -0.04 2.02 2.23 3kjyA1 GLN 77 HG2 -0.03 0.06 -0.27 -0.04 2.40 2.12 3kjyA1 GLN 77 HG3 0.00 0.02 0.00 -0.04 2.39 2.37 3kjyA1 GLN 77 HE21 -0.02 0.04 0.05 -0.04 6.97 7.00 3kjyA1 GLN 77 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 3kjyA1 ILE 78 H -0.01 0.65 -0.13 -0.55 8.25 8.21 3kjyA1 ILE 78 HA 0.02 0.02 0.32 -0.75 4.18 3.77 3kjyA1 ILE 78 HB -0.01 0.10 0.03 -0.04 1.89 1.98 3kjyA1 ILE 78 HG12 -0.04 -0.02 -0.07 -0.04 1.49 1.32 3kjyA1 ILE 78 HG13 -0.03 0.02 -0.19 -0.04 1.21 0.97 3kjyA1 ILE 78 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 3kjyA1 ILE 78 HD13 -0.02 0.02 -0.32 -0.04 0.88 0.52 3kjyA1 GLU 79 H 0.01 0.51 -0.20 -0.55 8.60 8.37 3kjyA1 GLU 79 HA -0.01 0.03 0.28 -0.75 4.29 3.83 3kjyA1 GLU 79 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 3kjyA1 GLU 79 HB3 -0.00 0.05 0.19 -0.04 1.99 2.19 3kjyA1 GLU 79 HG2 -0.02 -0.02 -0.22 -0.04 2.34 2.04 3kjyA1 GLU 79 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 3kjyA1 ASP 80 H 0.02 0.61 -0.03 -0.55 8.40 8.44 3kjyA1 ASP 80 HA -0.01 -0.02 0.37 -0.75 4.63 4.21 3kjyA1 ASP 80 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 3kjyA1 ASP 80 HB3 0.01 -0.03 0.00 -0.04 2.70 2.64 3kjyA1 PHE 81 H 0.14 0.57 -0.22 -0.55 8.34 8.27 3kjyA1 PHE 81 HA -0.07 -0.02 0.42 -0.75 4.62 4.19 3kjyA1 PHE 81 HB2 -0.05 -0.04 0.08 -0.04 3.15 3.09 3kjyA1 PHE 81 HB3 -0.08 0.21 0.15 -0.04 3.06 3.30 3kjyA1 PHE 81 HD2 -0.11 0.02 -0.09 -0.04 7.28 7.05 3kjyA1 PHE 81 HE2 -0.30 0.00 -0.09 -0.04 7.38 6.96 3kjyA1 PHE 81 HZ -0.76 -0.00 -0.08 -0.04 7.32 6.44 3kjyA1 LEU 82 H 0.02 0.52 -0.14 -0.55 8.37 8.23 3kjyA1 LEU 82 HA -0.37 0.02 0.37 -0.75 4.35 3.61 3kjyA1 LEU 82 HB2 -0.08 0.06 0.10 -0.04 1.64 1.68 3kjyA1 LEU 82 HB3 -0.16 0.02 -0.07 -0.04 1.64 1.39 3kjyA1 LEU 82 HG 0.10 0.11 0.00 -0.04 1.64 1.82 3kjyA1 LEU 82 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.66 3kjyA1 LEU 82 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.67 3kjyA1 GLU 83 H -0.10 0.53 -0.05 -0.55 8.60 8.43 3kjyA1 GLU 83 HA -0.11 0.11 0.48 -0.75 4.29 4.03 3kjyA1 GLU 83 HB2 -0.06 -0.08 0.08 -0.04 2.09 1.99 3kjyA1 GLU 83 HB3 -0.06 0.07 0.13 -0.04 1.99 2.09 3kjyA1 GLU 83 HG2 -0.04 -0.09 -0.01 -0.04 2.34 2.15 3kjyA1 GLU 83 HG3 -0.06 0.09 -0.21 -0.04 2.34 2.12 3kjyA1 GLU 84 H -0.16 0.42 -0.32 -0.55 8.60 7.99 3kjyA1 GLU 84 HA -0.10 0.03 0.49 -0.75 4.29 3.96 3kjyA1 GLU 84 HB2 -0.09 0.18 0.12 -0.04 2.09 2.27 3kjyA1 GLU 84 HB3 -0.17 0.00 0.05 -0.04 1.99 1.84 3kjyA1 GLU 84 HG2 -0.06 -0.01 0.03 -0.04 2.34 2.27 3kjyA1 GLU 84 HG3 -0.04 -0.07 -0.02 -0.04 2.34 2.17 3kjyA1 THR 85 H -0.49 0.70 0.07 -0.55 8.28 8.02 3kjyA1 THR 85 HA -0.23 0.05 0.45 -0.75 4.39 3.91 3kjyA1 THR 85 HB -0.41 -0.07 0.09 -0.04 4.32 3.89 3kjyA1 THR 85 HG23 -0.55 -0.02 0.02 -0.04 1.22 0.63 3kjyA1 LEU 86 H -0.30 0.41 -0.40 -0.55 8.37 7.54 3kjyA1 LEU 86 HA -0.24 0.09 0.89 -0.75 4.35 4.33 3kjyA1 LEU 86 HB2 -0.34 0.17 0.18 -0.04 1.64 1.61 3kjyA1 LEU 86 HB3 -0.80 -0.02 0.00 -0.04 1.64 0.78 3kjyA1 LEU 86 HG -0.48 -0.11 -0.19 -0.04 1.64 0.83 3kjyA1 LEU 86 HD13 -0.39 -0.02 -0.04 -0.04 0.93 0.44 3kjyA1 LEU 86 HD23 -0.88 0.01 -0.06 -0.04 0.89 -0.08 3kjyA1 GLY 87 H 0.09 0.14 -0.06 -0.55 8.43 8.06 3kjyA1 GLY 87 HA2 0.04 0.22 0.79 -0.51 4.01 4.55 3kjyA1 GLY 87 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 3kjyA1 PRO 88 HA 0.00 0.04 0.31 -0.51 4.44 4.28 3kjyA1 PRO 88 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.22 3kjyA1 PRO 88 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 3kjyA1 PRO 88 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.07 3kjyA1 PRO 88 HG3 0.00 -0.03 0.16 -0.04 2.03 2.13 3kjyA1 PRO 88 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 3kjyA1 PRO 88 HD3 0.01 0.14 0.21 -0.04 3.65 3.97 3kjyA1 PRO 89 HA -0.03 0.04 0.35 -0.51 4.44 4.29 3kjyA1 PRO 89 HB2 -0.05 0.06 -0.04 -0.04 2.28 2.20 3kjyA1 PRO 89 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.03 3kjyA1 PRO 89 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 3kjyA1 PRO 89 HG3 -0.02 0.00 0.01 -0.04 2.03 1.99 3kjyA1 PRO 89 HD2 -0.02 0.04 0.31 -0.04 3.68 3.96 3kjyA1 PRO 89 HD3 -0.01 0.19 0.38 -0.04 3.65 4.17 3kjyA1 ASP 90 H -0.08 0.22 0.02 -0.55 8.40 8.01 3kjyA1 ASP 90 HA -0.30 0.01 0.36 -0.75 4.63 3.94 3kjyA1 ASP 90 HB2 -0.28 0.10 0.08 -0.04 2.71 2.57 3kjyA1 ASP 90 HB3 -0.97 0.01 0.03 -0.04 2.70 1.74 3kjyA1 PHE 91 H 0.02 0.37 -0.38 -0.55 8.34 7.80 3kjyA1 PHE 91 HA -0.02 0.28 0.76 -0.75 4.62 4.88 3kjyA1 PHE 91 HB2 -0.04 -0.02 -0.52 -0.04 3.15 2.52 3kjyA1 PHE 91 HB3 -0.03 0.13 -0.06 -0.04 3.06 3.06 3kjyA1 PHE 91 HD2 -0.02 0.18 -0.16 -0.04 7.28 7.24 3kjyA1 PHE 91 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.26 3kjyA1 PHE 91 HZ 0.02 -0.07 -0.02 -0.04 7.32 7.21 3kjyA1 PRO 92 HA 0.02 -0.06 0.46 -0.51 4.44 4.34 3kjyA1 PRO 92 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 3kjyA1 PRO 92 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 3kjyA1 PRO 92 HG2 0.04 0.01 0.04 -0.04 2.03 2.07 3kjyA1 PRO 92 HG3 0.03 0.07 0.07 -0.04 2.03 2.17 3kjyA1 PRO 92 HD2 0.18 0.25 0.25 -0.04 3.68 4.32 3kjyA1 PRO 92 HD3 0.07 0.14 0.16 -0.04 3.65 3.97 3kjyA1 SER 93 H 0.00 0.04 0.21 -0.55 8.46 8.17 3kjyA1 SER 93 HA -0.02 0.21 0.75 -0.75 4.49 4.68 3kjyA1 SER 93 HB2 -0.02 0.10 0.20 -0.04 3.95 4.19 3kjyA1 SER 93 HB3 -0.02 -0.04 0.20 -0.04 3.93 4.03 3kjyA1 LEU 94 H -0.03 0.17 0.17 -0.55 8.37 8.13 3kjyA1 LEU 94 HA -0.02 0.27 0.77 -0.75 4.35 4.62 3kjyA1 LEU 94 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.56 3kjyA1 LEU 94 HB3 -0.03 -0.22 0.04 -0.04 1.64 1.39 3kjyA1 LEU 94 HG -0.03 0.24 -0.23 -0.04 1.64 1.58 3kjyA1 LEU 94 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.67 3kjyA1 LEU 94 HD23 -0.02 0.05 -0.22 -0.04 0.89 0.65 3kjyA1 ALA 95 H -0.03 0.09 -0.04 -0.55 8.40 7.88 3kjyA1 ALA 95 HA -0.02 -0.01 0.51 -0.75 4.34 4.07 3kjyA1 ALA 95 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 3kjyA1 PRO 96 HA -0.01 0.11 0.61 -0.51 4.44 4.64 3kjyA1 PRO 96 HB2 0.04 0.06 -0.08 -0.04 2.28 2.25 3kjyA1 PRO 96 HB3 0.06 -0.04 0.11 -0.04 2.02 2.11 3kjyA1 PRO 96 HG2 0.02 0.10 -0.00 -0.04 2.03 2.10 3kjyA1 PRO 96 HG3 0.02 -0.23 0.10 -0.04 2.03 1.89 3kjyA1 PRO 96 HD2 -0.00 0.15 0.16 -0.04 3.68 3.94 3kjyA1 PRO 96 HD3 -0.01 0.08 0.28 -0.04 3.65 3.96 3kjyA1 ARG 97 H -0.12 0.13 0.17 -0.55 8.46 8.08 3kjyA1 ARG 97 HA -0.18 0.18 0.49 -0.75 4.34 4.07 3kjyA1 ARG 97 HB2 -0.63 -0.02 0.17 -0.04 1.90 1.38 3kjyA1 ARG 97 HB3 -0.83 -0.03 0.02 -0.04 1.80 0.92 3kjyA1 ARG 97 HG2 -0.21 0.03 0.05 -0.04 1.67 1.50 3kjyA1 ARG 97 HG3 -0.17 0.07 0.03 -0.04 1.67 1.55 3kjyA1 ARG 97 HD2 -0.26 -0.05 0.04 -0.04 3.22 2.91 3kjyA1 ARG 97 HD3 -0.16 0.05 0.03 -0.04 3.22 3.10 3kjyA1 TYR 98 H 0.01 0.06 -0.12 -0.55 8.29 7.69 3kjyA1 TYR 98 HA 0.04 0.25 0.91 -0.75 4.56 5.01 3kjyA1 TYR 98 HB2 0.13 -0.03 0.12 -0.04 3.06 3.24 3kjyA1 TYR 98 HB3 0.09 -0.02 0.04 -0.04 2.98 3.06 3kjyA1 TYR 98 HD2 0.10 0.05 0.06 -0.04 7.15 7.32 3kjyA1 TYR 98 HE2 0.20 0.12 0.07 -0.04 6.85 7.20 3kjyA1 ARG 99 H 0.12 0.26 0.16 -0.55 8.46 8.44 3kjyA1 ARG 99 HA 0.03 0.12 0.33 -0.75 4.34 4.06 3kjyA1 ARG 99 HB2 0.04 0.07 0.16 -0.04 1.90 2.13 3kjyA1 ARG 99 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 3kjyA1 ARG 99 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.50 3kjyA1 ARG 99 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 3kjyA1 ARG 99 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 3kjyA1 ARG 99 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 3kjyA1 GLU 100 H 0.05 0.10 -0.25 -0.55 8.60 7.95 3kjyA1 GLU 100 HA -0.15 0.07 0.31 -0.75 4.29 3.76 3kjyA1 GLU 100 HB2 -0.10 0.01 0.08 -0.04 2.09 2.04 3kjyA1 GLU 100 HB3 -0.32 0.08 0.00 -0.04 1.99 1.71 3kjyA1 GLU 100 HG2 -0.82 -0.05 0.04 -0.04 2.34 1.48 3kjyA1 GLU 100 HG3 -0.25 -0.01 0.05 -0.04 2.34 2.09 3kjyA1 SER 101 H 0.08 0.40 -0.28 -0.55 8.46 8.12 3kjyA1 SER 101 HA 0.09 0.09 0.36 -0.75 4.49 4.28 3kjyA1 SER 101 HB2 0.12 0.11 0.03 -0.04 3.95 4.17 3kjyA1 SER 101 HB3 0.15 -0.12 -0.01 -0.04 3.93 3.91 3kjyA1 ASN 102 H -0.02 0.39 -0.40 -0.55 8.53 7.96 3kjyA1 ASN 102 HA 0.01 0.04 0.50 -0.75 4.76 4.56 3kjyA1 ASN 102 HB2 -0.01 0.23 0.14 -0.04 2.88 3.21 3kjyA1 ASN 102 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.77 3kjyA1 ASN 102 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 3kjyA1 ASN 102 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 3kjyA1 THR 103 H -0.10 0.18 -0.16 -0.55 8.28 7.65 3kjyA1 THR 103 HA -0.02 0.26 1.09 -0.75 4.39 4.96 3kjyA1 THR 103 HB -0.03 -0.05 0.06 -0.04 4.32 4.25 3kjyA1 THR 103 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.07 3kjyA1 ALA 104 H -0.23 0.62 0.13 -0.55 8.40 8.38 3kjyA1 ALA 104 HA -0.11 -0.06 0.45 -0.75 4.34 3.87 3kjyA1 ALA 104 HB3 -0.25 0.01 0.09 -0.04 1.41 1.22 3kjyA1 GLY 105 H -0.01 0.09 0.21 -0.55 8.43 8.17 3kjyA1 GLY 105 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 3kjyA1 GLY 105 HA3 0.04 0.17 0.42 -0.51 4.01 4.13 3kjyA1 ASN 106 H 0.02 0.56 -0.20 -0.55 8.53 8.35 3kjyA1 ASN 106 HA 0.07 0.10 0.20 -0.75 4.76 4.38 3kjyA1 ASN 106 HB2 0.03 0.23 0.18 -0.04 2.88 3.28 3kjyA1 ASN 106 HB3 0.07 -0.06 0.02 -0.04 2.79 2.79 3kjyA1 ASN 106 HD21 0.01 0.16 0.16 -0.04 7.03 7.33 3kjyA1 ASN 106 HD22 0.01 -0.12 0.13 -0.04 7.74 7.72 3kjyA1 ASP 107 H 0.04 0.04 -0.31 -0.55 8.40 7.61 3kjyA1 ASP 107 HA 0.15 0.22 0.93 -0.75 4.63 5.18 3kjyA1 ASP 107 HB2 -0.25 0.01 0.10 -0.04 2.71 2.53 3kjyA1 ASP 107 HB3 0.19 0.07 0.02 -0.04 2.70 2.93 3kjyA1 VAL 108 H 0.04 0.50 -0.13 -0.55 8.24 8.10 3kjyA1 VAL 108 HA -0.03 0.07 0.28 -0.75 4.13 3.69 3kjyA1 VAL 108 HB 0.09 0.15 0.17 -0.04 2.12 2.49 3kjyA1 VAL 108 HG13 0.07 0.01 -0.16 -0.04 0.97 0.86 3kjyA1 VAL 108 HG23 0.02 -0.04 -0.05 -0.04 0.95 0.84 3kjyA1 PHE 109 H 0.25 0.22 -0.14 -0.55 8.34 8.11 3kjyA1 PHE 109 HA 0.18 0.10 0.27 -0.75 4.62 4.41 3kjyA1 PHE 109 HB2 0.11 0.02 0.07 -0.04 3.15 3.30 3kjyA1 PHE 109 HB3 0.15 0.04 0.02 -0.04 3.06 3.23 3kjyA1 PHE 109 HD2 0.12 0.02 -0.05 -0.04 7.28 7.33 3kjyA1 PHE 109 HE2 0.19 0.03 0.01 -0.04 7.38 7.57 3kjyA1 PHE 109 HZ 0.40 0.04 0.00 -0.04 7.32 7.72 3kjyA1 HIS 110 H 0.18 0.12 -0.29 -0.55 8.41 7.88 3kjyA1 HIS 110 HA -0.02 0.12 0.61 -0.75 4.63 4.59 3kjyA1 HIS 110 HB2 0.05 0.02 0.11 -0.04 3.26 3.41 3kjyA1 HIS 110 HB3 0.12 0.01 0.08 -0.04 3.20 3.37 3kjyA1 HIS 110 HD2 0.09 0.10 0.15 -0.04 6.97 7.26 3kjyA1 HIS 110 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 3kjyA1 LYS 111 H -0.30 0.52 -0.20 -0.55 8.42 7.88 3kjyA1 LYS 111 HA -0.03 0.06 0.68 -0.75 4.32 4.28 3kjyA1 LYS 111 HB2 -0.16 0.13 0.14 -0.04 1.87 1.94 3kjyA1 LYS 111 HB3 -0.06 -0.04 -0.07 -0.04 1.79 1.57 3kjyA1 LYS 111 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 3kjyA1 LYS 111 HG3 -0.25 -0.04 -0.07 -0.04 1.46 1.05 3kjyA1 LYS 111 HD2 -0.25 0.01 -0.03 -0.04 1.69 1.38 3kjyA1 LYS 111 HD3 -0.10 0.09 -0.09 -0.04 1.68 1.54 3kjyA1 LYS 111 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3kjyA1 LYS 111 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 3kjyA1 PHE 112 H 0.11 0.53 -0.09 -0.55 8.34 8.34 3kjyA1 PHE 112 HA 0.09 0.04 0.55 -0.75 4.62 4.55 3kjyA1 PHE 112 HB2 0.00 -0.04 0.11 -0.04 3.15 3.19 3kjyA1 PHE 112 HB3 -0.15 0.09 0.23 -0.04 3.06 3.18 3kjyA1 PHE 112 HD2 -0.30 0.03 0.02 -0.04 7.28 6.98 3kjyA1 PHE 112 HE2 -0.06 0.01 -0.07 -0.04 7.38 7.21 3kjyA1 PHE 112 HZ -0.75 0.03 -0.10 -0.04 7.32 6.46 3kjyA1 SER 113 H -0.19 0.47 -0.12 -0.55 8.46 8.08 3kjyA1 SER 113 HA -0.64 0.05 0.27 -0.75 4.49 3.41 3kjyA1 SER 113 HB2 -0.10 0.04 0.10 -0.04 3.95 3.95 3kjyA1 SER 113 HB3 -0.14 -0.00 0.03 -0.04 3.93 3.77 3kjyA1 ALA 114 H -0.04 0.38 -0.26 -0.55 8.40 7.93 3kjyA1 ALA 114 HA -0.03 0.02 0.36 -0.75 4.34 3.93 3kjyA1 ALA 114 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 3kjyA1 PHE 115 H 0.10 0.43 -0.29 -0.55 8.34 8.02 3kjyA1 PHE 115 HA -0.02 -0.05 0.32 -0.75 4.62 4.12 3kjyA1 PHE 115 HB2 0.04 -0.01 -0.03 -0.04 3.15 3.11 3kjyA1 PHE 115 HB3 -0.02 0.11 0.24 -0.04 3.06 3.35 3kjyA1 PHE 115 HD2 0.11 -0.03 -0.03 -0.04 7.28 7.29 3kjyA1 PHE 115 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.36 3kjyA1 PHE 115 HZ -0.11 0.02 -0.05 -0.04 7.32 7.14 3kjyA1 ILE 116 H -0.32 0.69 -0.01 -0.55 8.25 8.06 3kjyA1 ILE 116 HA -0.66 0.03 0.13 -0.75 4.18 2.93 3kjyA1 ILE 116 HB -0.58 -0.03 0.05 -0.04 1.89 1.28 3kjyA1 ILE 116 HG12 -0.18 -0.07 -0.05 -0.04 1.49 1.15 3kjyA1 ILE 116 HG13 -0.22 0.07 0.02 -0.04 1.21 1.05 3kjyA1 ILE 116 HG23 -0.61 -0.00 -0.08 -0.04 0.93 0.20 3kjyA1 ILE 116 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.71 3kjyA1 LYS 117 H -0.23 0.38 -0.36 -0.55 8.42 7.66 3kjyA1 LYS 117 HA -0.15 0.11 0.57 -0.75 4.32 4.10 3kjyA1 LYS 117 HB2 -0.11 0.09 0.06 -0.04 1.87 1.87 3kjyA1 LYS 117 HB3 -0.09 -0.10 0.07 -0.04 1.79 1.62 3kjyA1 LYS 117 HG2 -0.15 0.05 0.04 -0.04 1.46 1.36 3kjyA1 LYS 117 HG3 -0.09 -0.11 -0.00 -0.04 1.46 1.22 3kjyA1 LYS 117 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 3kjyA1 LYS 117 HD3 -0.10 0.09 -0.14 -0.04 1.68 1.49 3kjyA1 LYS 117 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 3kjyA1 LYS 117 HE3 -0.10 -0.06 -0.01 -0.04 2.99 2.78 3kjyA1 ASN 118 H -0.19 0.34 -0.29 -0.55 8.53 7.85 3kjyA1 ASN 118 HA -0.07 -0.04 0.28 -0.75 4.76 4.19 3kjyA1 ASN 118 HB2 -0.04 0.11 0.15 -0.04 2.88 3.05 3kjyA1 ASN 118 HB3 -0.13 0.20 0.17 -0.04 2.79 2.99 3kjyA1 ASN 118 HD21 -0.00 0.34 -0.08 -0.04 7.03 7.25 3kjyA1 ASN 118 HD22 -0.03 0.05 -0.12 -0.04 7.74 7.60 3kjyA1 PRO 119 HA -0.06 0.19 0.63 -0.51 4.44 4.69 3kjyA1 PRO 119 HB2 -0.03 -0.06 -0.01 -0.04 2.28 2.14 3kjyA1 PRO 119 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 3kjyA1 PRO 119 HG2 -0.03 -0.05 0.08 -0.04 2.03 1.99 3kjyA1 PRO 119 HG3 -0.04 0.14 0.11 -0.04 2.03 2.19 3kjyA1 PRO 119 HD2 -0.03 -0.05 0.21 -0.04 3.68 3.77 3kjyA1 PRO 119 HD3 -0.05 0.21 0.17 -0.04 3.65 3.94 3kjyA1 VAL 120 H -0.03 0.12 -0.15 -0.55 8.24 7.62 3kjyA1 VAL 120 HA -0.01 0.22 0.62 -0.75 4.13 4.20 3kjyA1 VAL 120 HB -0.00 -0.05 0.13 -0.04 2.12 2.16 3kjyA1 VAL 120 HG13 0.00 -0.05 -0.06 -0.04 0.97 0.81 3kjyA1 VAL 120 HG23 -0.01 0.03 0.00 -0.04 0.95 0.93 3kjyA1 PRO 121 HA -0.01 0.12 0.42 -0.51 4.44 4.47 3kjyA1 PRO 121 HB2 -0.00 -0.03 0.11 -0.04 2.28 2.31 3kjyA1 PRO 121 HB3 -0.00 0.06 0.11 -0.04 2.02 2.14 3kjyA1 PRO 121 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 3kjyA1 PRO 121 HG3 -0.01 0.11 0.13 -0.04 2.03 2.21 3kjyA1 PRO 121 HD2 -0.01 0.01 0.30 -0.04 3.68 3.93 3kjyA1 PRO 121 HD3 -0.02 0.69 0.44 -0.04 3.65 4.72 3kjyA1 ALA 122 H 0.00 0.14 -0.20 -0.55 8.40 7.79 3kjyA1 ALA 122 HA 0.01 0.10 0.30 -0.75 4.34 4.00 3kjyA1 ALA 122 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 3kjyA1 GLN 123 H 0.02 0.46 -0.42 -0.55 8.47 7.98 3kjyA1 GLN 123 HA 0.04 0.14 0.92 -0.75 4.36 4.71 3kjyA1 GLN 123 HB2 0.02 0.12 0.04 -0.04 2.15 2.29 3kjyA1 GLN 123 HB3 0.04 -0.04 0.12 -0.04 2.02 2.09 3kjyA1 GLN 123 HG2 0.01 -0.11 -0.20 -0.04 2.40 2.06 3kjyA1 GLN 123 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 3kjyA1 GLN 123 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 3kjyA1 GLN 123 HE22 0.01 -0.03 -0.12 -0.04 7.69 7.51 3kjyA1 ASP 124 H 0.04 0.43 -0.08 -0.55 8.40 8.24 3kjyA1 ASP 124 HA 0.13 0.11 0.32 -0.75 4.63 4.44 3kjyA1 ASP 124 HB2 0.02 0.09 0.13 -0.04 2.71 2.92 3kjyA1 ASP 124 HB3 0.06 -0.05 0.16 -0.04 2.70 2.83 3kjyA1 GLU 125 H 0.08 0.19 -0.08 -0.55 8.60 8.25 3kjyA1 GLU 125 HA 0.14 0.09 0.38 -0.75 4.29 4.14 3kjyA1 GLU 125 HB2 0.05 0.02 0.10 -0.04 2.09 2.23 3kjyA1 GLU 125 HB3 0.06 0.01 -0.05 -0.04 1.99 1.97 3kjyA1 GLU 125 HG2 0.04 0.04 0.04 -0.04 2.34 2.42 3kjyA1 GLU 125 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 3kjyA1 ALA 126 H 0.07 0.13 -0.35 -0.55 8.40 7.71 3kjyA1 ALA 126 HA 0.04 0.01 0.39 -0.75 4.34 4.03 3kjyA1 ALA 126 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 3kjyA1 LEU 127 H 0.12 0.74 0.02 -0.55 8.37 8.70 3kjyA1 LEU 127 HA 0.07 -0.04 0.49 -0.75 4.35 4.12 3kjyA1 LEU 127 HB2 0.29 0.17 0.12 -0.04 1.64 2.19 3kjyA1 LEU 127 HB3 0.23 -0.05 0.00 -0.04 1.64 1.78 3kjyA1 LEU 127 HG 0.08 0.03 0.07 -0.04 1.64 1.78 3kjyA1 LEU 127 HD13 0.06 0.03 -0.11 -0.04 0.93 0.86 3kjyA1 LEU 127 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.85 3kjyA1 TYR 128 H 0.21 0.52 -0.28 -0.55 8.29 8.18 3kjyA1 TYR 128 HA -0.68 0.03 0.48 -0.75 4.56 3.64 3kjyA1 TYR 128 HB2 -0.21 0.09 0.10 -0.04 3.06 3.00 3kjyA1 TYR 128 HB3 -0.10 0.09 0.19 -0.04 2.98 3.12 3kjyA1 TYR 128 HD2 -0.91 0.01 -0.01 -0.04 7.15 6.19 3kjyA1 TYR 128 HE2 -0.15 0.01 -0.04 -0.04 6.85 6.63 3kjyA1 GLN 129 H 0.01 0.59 -0.01 -0.55 8.47 8.51 3kjyA1 GLN 129 HA -0.20 -0.02 0.40 -0.75 4.36 3.78 3kjyA1 GLN 129 HB2 -0.02 0.13 0.15 -0.04 2.15 2.37 3kjyA1 GLN 129 HB3 -0.04 -0.07 0.05 -0.04 2.02 1.91 3kjyA1 GLN 129 HG2 0.05 0.24 0.09 -0.04 2.40 2.74 3kjyA1 GLN 129 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 3kjyA1 GLN 129 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 3kjyA1 GLN 129 HE22 0.14 0.04 -0.00 -0.04 7.69 7.83 3kjyA1 GLN 130 H -0.06 0.48 -0.25 -0.55 8.47 8.09 3kjyA1 GLN 130 HA -0.06 -0.01 0.50 -0.75 4.36 4.04 3kjyA1 GLN 130 HB2 -0.01 0.18 0.19 -0.04 2.15 2.47 3kjyA1 GLN 130 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 3kjyA1 GLN 130 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.32 3kjyA1 GLN 130 HG3 -0.00 0.11 0.04 -0.04 2.39 2.49 3kjyA1 GLN 130 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 3kjyA1 GLN 130 HE22 0.02 0.02 -0.11 -0.04 7.69 7.58 3kjyA1 LEU 131 H -0.16 0.60 -0.10 -0.55 8.37 8.16 3kjyA1 LEU 131 HA -0.10 -0.05 0.50 -0.75 4.35 3.95 3kjyA1 LEU 131 HB2 -0.08 0.08 -0.02 -0.04 1.64 1.57 3kjyA1 LEU 131 HB3 -0.39 0.22 0.23 -0.04 1.64 1.65 3kjyA1 LEU 131 HG -0.19 -0.04 -0.25 -0.04 1.64 1.11 3kjyA1 LEU 131 HD13 0.03 -0.05 0.00 -0.04 0.93 0.88 3kjyA1 LEU 131 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.83 3kjyA1 LEU 132 H -0.40 0.69 -0.04 -0.55 8.37 8.07 3kjyA1 LEU 132 HA -0.22 -0.01 0.33 -0.75 4.35 3.70 3kjyA1 LEU 132 HB2 -0.26 0.10 0.13 -0.04 1.64 1.56 3kjyA1 LEU 132 HB3 -0.19 -0.08 0.02 -0.04 1.64 1.35 3kjyA1 LEU 132 HG -1.13 0.21 0.01 -0.04 1.64 0.69 3kjyA1 LEU 132 HD13 -0.17 -0.01 -0.03 -0.04 0.93 0.67 3kjyA1 LEU 132 HD23 -0.30 -0.01 -0.00 -0.04 0.89 0.53 3kjyA1 ARG 133 H -0.13 0.63 -0.22 -0.55 8.46 8.19 3kjyA1 ARG 133 HA -0.06 0.01 0.49 -0.75 4.34 4.02 3kjyA1 ARG 133 HB2 -0.06 0.10 0.13 -0.04 1.90 2.04 3kjyA1 ARG 133 HB3 -0.06 0.10 0.14 -0.04 1.80 1.94 3kjyA1 ARG 133 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 3kjyA1 ARG 133 HG3 -0.03 -0.08 -0.11 -0.04 1.67 1.41 3kjyA1 ARG 133 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 3kjyA1 ARG 133 HD3 -0.03 -0.07 0.09 -0.04 3.22 3.17 3kjyA1 ALA 134 H -0.08 0.59 -0.13 -0.55 8.40 8.24 3kjyA1 ALA 134 HA -0.03 -0.01 0.55 -0.75 4.34 4.09 3kjyA1 ALA 134 HB3 -0.05 0.02 0.05 -0.04 1.41 1.38 3kjyA1 LEU 135 H -0.07 0.59 -0.16 -0.55 8.37 8.18 3kjyA1 LEU 135 HA -0.01 -0.03 0.48 -0.75 4.35 4.04 3kjyA1 LEU 135 HB2 -0.07 0.17 0.19 -0.04 1.64 1.88 3kjyA1 LEU 135 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.55 3kjyA1 LEU 135 HG -0.04 0.07 0.03 -0.04 1.64 1.66 3kjyA1 LEU 135 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 3kjyA1 LEU 135 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3kjyA1 ALA 136 H -0.05 0.61 -0.14 -0.55 8.40 8.27 3kjyA1 ALA 136 HA -0.02 0.00 0.43 -0.75 4.34 3.99 3kjyA1 ALA 136 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 3kjyA1 ARG 137 H -0.02 0.49 -0.17 -0.55 8.46 8.20 3kjyA1 ARG 137 HA -0.00 0.00 0.52 -0.75 4.34 4.10 3kjyA1 ARG 137 HB2 -0.01 0.07 0.20 -0.04 1.90 2.12 3kjyA1 ARG 137 HB3 -0.01 0.00 0.07 -0.04 1.80 1.82 3kjyA1 ARG 137 HG2 -0.01 0.00 0.06 -0.04 1.67 1.67 3kjyA1 ARG 137 HG3 -0.02 0.45 0.18 -0.04 1.67 2.23 3kjyA1 ARG 137 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.14 3kjyA1 ARG 137 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 3kjyA1 LEU 138 H -0.00 0.60 -0.08 -0.55 8.37 8.34 3kjyA1 LEU 138 HA 0.03 -0.04 0.46 -0.75 4.35 4.05 3kjyA1 LEU 138 HB2 0.02 -0.10 0.16 -0.04 1.64 1.68 3kjyA1 LEU 138 HB3 0.01 0.18 0.21 -0.04 1.64 2.00 3kjyA1 LEU 138 HG -0.01 0.02 -0.28 -0.04 1.64 1.33 3kjyA1 LEU 138 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 3kjyA1 LEU 138 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.91 3kjyA1 ASP 139 H -0.00 0.65 -0.16 -0.55 8.40 8.34 3kjyA1 ASP 139 HA -0.02 -0.05 0.28 -0.75 4.63 4.09 3kjyA1 ASP 139 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 3kjyA1 ASP 139 HB3 -0.01 0.20 0.19 -0.04 2.70 3.03 3kjyA1 SER 140 H 0.00 0.50 -0.18 -0.55 8.46 8.24 3kjyA1 SER 140 HA -0.01 0.03 0.40 -0.75 4.49 4.14 3kjyA1 SER 140 HB2 0.02 0.06 0.21 -0.04 3.95 4.19 3kjyA1 SER 140 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 3kjyA1 TYR 141 H 0.11 0.44 -0.11 -0.55 8.29 8.18 3kjyA1 TYR 141 HA -0.06 0.02 0.40 -0.75 4.56 4.17 3kjyA1 TYR 141 HB2 -0.05 -0.07 0.13 -0.04 3.06 3.03 3kjyA1 TYR 141 HB3 -0.07 0.10 0.15 -0.04 2.98 3.12 3kjyA1 TYR 141 HD2 -0.07 0.00 -0.02 -0.04 7.15 7.02 3kjyA1 TYR 141 HE2 -0.05 -0.07 -0.04 -0.04 6.85 6.65 3kjyA1 LEU 142 H -0.04 0.45 -0.24 -0.55 8.37 7.99 3kjyA1 LEU 142 HA -0.33 0.07 0.33 -0.75 4.35 3.67 3kjyA1 LEU 142 HB2 -0.10 -0.02 -0.00 -0.04 1.64 1.48 3kjyA1 LEU 142 HB3 -0.14 0.04 -0.09 -0.04 1.64 1.41 3kjyA1 LEU 142 HG -0.16 0.00 -0.09 -0.04 1.64 1.36 3kjyA1 LEU 142 HD13 -0.21 0.00 -0.28 -0.04 0.93 0.40 3kjyA1 LEU 142 HD23 -0.48 0.01 -0.19 -0.04 0.89 0.20 3kjyA1 ARG 143 H -0.10 0.37 -0.36 -0.55 8.46 7.82 3kjyA1 ARG 143 HA -0.10 0.14 0.64 -0.75 4.34 4.27 3kjyA1 ARG 143 HB2 -0.06 0.06 0.07 -0.04 1.90 1.93 3kjyA1 ARG 143 HB3 -0.06 -0.07 0.16 -0.04 1.80 1.79 3kjyA1 ARG 143 HG2 -0.06 -0.04 -0.04 -0.04 1.67 1.50 3kjyA1 ARG 143 HG3 -0.04 -0.02 -0.03 -0.04 1.67 1.54 3kjyA1 ARG 143 HD2 -0.04 0.09 -0.03 -0.04 3.22 3.20 3kjyA1 ARG 143 HD3 -0.03 -0.31 -0.00 -0.04 3.22 2.84 3kjyA1 ALA 144 H -0.18 0.37 -0.33 -0.55 8.40 7.71 3kjyA1 ALA 144 HA -0.09 0.19 0.69 -0.75 4.34 4.37 3kjyA1 ALA 144 HB3 -0.08 -0.00 0.07 -0.04 1.41 1.36 3kjyA1 PRO 145 HA -0.17 -0.13 0.32 -0.51 4.44 3.95 3kjyA1 PRO 145 HB2 -0.11 0.03 -0.09 -0.04 2.28 2.06 3kjyA1 PRO 145 HB3 -0.12 -0.03 -0.13 -0.04 2.02 1.70 3kjyA1 PRO 145 HG2 -0.07 0.28 -0.29 -0.04 2.03 1.91 3kjyA1 PRO 145 HG3 -0.09 -0.09 -0.57 -0.04 2.03 1.25 3kjyA1 PRO 145 HD2 -0.08 0.08 0.13 -0.04 3.68 3.77 3kjyA1 PRO 145 HD3 -0.09 0.34 0.18 -0.04 3.65 4.05 3kjyA1 LEU 146 H -0.29 0.01 0.16 -0.55 8.37 7.71 3kjyA1 LEU 146 HA -0.34 0.22 0.70 -0.75 4.35 4.17 3kjyA1 LEU 146 HB2 -0.49 -0.10 0.06 -0.04 1.64 1.07 3kjyA1 LEU 146 HB3 -0.69 -0.11 0.13 -0.04 1.64 0.93 3kjyA1 LEU 146 HG -0.27 0.08 0.04 -0.04 1.64 1.45 3kjyA1 LEU 146 HD13 0.09 0.05 -0.06 -0.04 0.93 0.97 3kjyA1 LEU 146 HD23 -0.39 0.04 -0.02 -0.04 0.89 0.48 3kjyA1 GLU 147 H -0.48 0.16 0.14 -0.55 8.60 7.88 3kjyA1 GLU 147 HA -0.08 0.15 0.37 -0.75 4.29 3.97 3kjyA1 GLU 147 HB2 -0.03 0.04 0.17 -0.04 2.09 2.22 3kjyA1 GLU 147 HB3 0.25 -0.07 0.16 -0.04 1.99 2.29 3kjyA1 GLU 147 HG2 0.12 0.01 -0.14 -0.04 2.34 2.29 3kjyA1 GLU 147 HG3 0.04 0.04 0.02 -0.04 2.34 2.39 3kjyA1 HIS 148 H 0.27 0.12 -0.06 -0.55 8.41 8.19 3kjyA1 HIS 148 HA 0.06 0.09 0.33 -0.75 4.63 4.36 3kjyA1 HIS 148 HB2 0.07 0.06 0.09 -0.04 3.26 3.44 3kjyA1 HIS 148 HB3 0.16 0.01 0.11 -0.04 3.20 3.44 3kjyA1 HIS 148 HD2 0.04 0.04 -0.22 -0.04 6.97 6.78 3kjyA1 HIS 148 HE1 0.19 0.16 0.02 -0.04 7.75 8.08 3kjyA1 GLU 149 H -0.50 0.20 -0.63 -0.55 8.60 7.11 3kjyA1 GLU 149 HA -0.11 0.06 0.62 -0.75 4.29 4.10 3kjyA1 GLU 149 HB2 -0.29 0.25 0.12 -0.04 2.09 2.13 3kjyA1 GLU 149 HB3 -0.16 0.04 -0.01 -0.04 1.99 1.82 3kjyA1 GLU 149 HG2 -0.16 0.04 0.03 -0.04 2.34 2.20 3kjyA1 GLU 149 HG3 -0.64 -0.06 0.01 -0.04 2.34 1.60 3kjyA1 LEU 150 H -0.12 0.44 -0.03 -0.55 8.37 8.12 3kjyA1 LEU 150 HA -0.05 0.29 0.32 -0.75 4.35 4.15 3kjyA1 LEU 150 HB2 -0.05 0.01 0.03 -0.04 1.64 1.58 3kjyA1 LEU 150 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 3kjyA1 LEU 150 HG -0.11 -0.00 -0.20 -0.04 1.64 1.29 3kjyA1 LEU 150 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3kjyA1 LEU 150 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.76 3kjyA1 ALA 151 H -0.01 0.30 -0.26 -0.55 8.40 7.89 3kjyA1 ALA 151 HA 0.01 0.03 0.39 -0.75 4.34 4.02 3kjyA1 ALA 151 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3kjyA1 GLY 152 H 0.01 0.20 -0.30 -0.55 8.43 7.80 3kjyA1 GLY 152 HA2 0.01 0.02 0.39 -0.51 4.01 3.92 3kjyA1 GLY 152 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 3kjyA1 GLU 153 H -0.02 0.54 -0.06 -0.55 8.60 8.52 3kjyA1 GLU 153 HA -0.01 0.20 0.93 -0.75 4.29 4.66 3kjyA1 GLU 153 HB2 -0.03 0.02 0.20 -0.04 2.09 2.24 3kjyA1 GLU 153 HB3 -0.02 -0.11 0.10 -0.04 1.99 1.91 3kjyA1 GLU 153 HG2 -0.01 0.12 -0.13 -0.04 2.34 2.27 3kjyA1 GLU 153 HG3 -0.01 -0.03 -0.13 -0.04 2.34 2.13 3kjyA1 PRO 154 HA -0.02 0.13 0.49 -0.51 4.44 4.52 3kjyA1 PRO 154 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.15 3kjyA1 PRO 154 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 3kjyA1 PRO 154 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.99 3kjyA1 PRO 154 HG3 -0.01 0.20 0.02 -0.04 2.03 2.20 3kjyA1 PRO 154 HD2 -0.01 -0.02 0.18 -0.04 3.68 3.78 3kjyA1 PRO 154 HD3 -0.01 0.39 -0.15 -0.04 3.65 3.84 3kjyA1 GLN 155 H -0.02 0.04 -0.31 -0.55 8.47 7.63 3kjyA1 GLN 155 HA -0.02 0.12 0.49 -0.75 4.36 4.20 3kjyA1 GLN 155 HB2 -0.02 -0.03 -0.01 -0.04 2.15 2.06 3kjyA1 GLN 155 HB3 -0.02 -0.01 -0.02 -0.04 2.02 1.93 3kjyA1 GLN 155 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 3kjyA1 GLN 155 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 3kjyA1 GLN 155 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 3kjyA1 GLN 155 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 3kjyA1 LEU 156 H -0.03 0.24 -0.36 -0.55 8.37 7.67 3kjyA1 LEU 156 HA -0.03 -0.11 0.18 -0.75 4.35 3.64 3kjyA1 LEU 156 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 3kjyA1 LEU 156 HB3 -0.06 0.03 -0.06 -0.04 1.64 1.50 3kjyA1 LEU 156 HG -0.06 0.00 -0.28 -0.04 1.64 1.27 3kjyA1 LEU 156 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.89 3kjyA1 LEU 156 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.69 3kjyA1 ARG 157 H -0.04 -0.01 0.18 -0.55 8.46 8.05 3kjyA1 ARG 157 HA -0.04 0.24 0.96 -0.75 4.34 4.75 3kjyA1 ARG 157 HB2 -0.03 -0.06 0.11 -0.04 1.90 1.88 3kjyA1 ARG 157 HB3 -0.03 -0.02 0.10 -0.04 1.80 1.80 3kjyA1 ARG 157 HG2 -0.02 0.08 0.01 -0.04 1.67 1.68 3kjyA1 ARG 157 HG3 -0.03 0.05 0.01 -0.04 1.67 1.66 3kjyA1 ARG 157 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 3kjyA1 ARG 157 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 3kjyA1 GLU 158 H -0.05 0.01 0.12 -0.55 8.60 8.14 3kjyA1 GLU 158 HA -0.06 0.42 1.04 -0.75 4.29 4.94 3kjyA1 GLU 158 HB2 -0.04 -0.02 -0.05 -0.04 2.09 1.94 3kjyA1 GLU 158 HB3 -0.04 -0.11 0.10 -0.04 1.99 1.90 3kjyA1 GLU 158 HG2 -0.04 -0.06 -0.06 -0.04 2.34 2.13 3kjyA1 GLU 158 HG3 -0.06 0.25 -0.14 -0.04 2.34 2.34 3kjyA1 SER 159 H -0.09 0.68 -0.01 -0.55 8.46 8.49 3kjyA1 SER 159 HA -0.10 -0.10 0.24 -0.75 4.49 3.78 3kjyA1 SER 159 HB2 -0.16 0.01 -0.86 -0.04 3.95 2.90 3kjyA1 SER 159 HB3 -0.14 0.22 -0.19 -0.04 3.93 3.77 3kjyA1 ARG 160 H -0.08 0.00 0.17 -0.55 8.46 8.00 3kjyA1 ARG 160 HA -0.06 0.23 0.75 -0.75 4.34 4.50 3kjyA1 ARG 160 HB2 -0.04 -0.08 0.04 -0.04 1.90 1.78 3kjyA1 ARG 160 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 3kjyA1 ARG 160 HG2 -0.04 0.04 -0.01 -0.04 1.67 1.62 3kjyA1 ARG 160 HG3 -0.05 0.04 0.01 -0.04 1.67 1.63 3kjyA1 ARG 160 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.14 3kjyA1 ARG 160 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 3kjyA1 ARG 161 H -0.08 -0.03 -0.11 -0.55 8.46 7.69 3kjyA1 ARG 161 HA -0.04 0.01 0.06 -0.75 4.34 3.61 3kjyA1 ARG 161 HB2 0.03 -0.22 -0.10 -0.04 1.90 1.57 3kjyA1 ARG 161 HB3 -0.02 -0.09 0.03 -0.04 1.80 1.67 3kjyA1 ARG 161 HG2 -0.11 0.10 -0.24 -0.04 1.67 1.38 3kjyA1 ARG 161 HG3 -0.06 0.11 -0.40 -0.04 1.67 1.28 3kjyA1 ARG 161 HD2 0.02 -0.23 -0.20 -0.04 3.22 2.77 3kjyA1 ARG 161 HD3 -0.14 -0.10 -0.07 -0.04 3.22 2.87 3kjyA1 ARG 162 H -0.14 -0.03 -0.02 -0.55 8.46 7.72 3kjyA1 ARG 162 HA -0.28 0.21 0.56 -0.75 4.34 4.08 3kjyA1 ARG 162 HB2 -0.75 -0.06 0.13 -0.04 1.90 1.17 3kjyA1 ARG 162 HB3 -1.27 0.00 -0.03 -0.04 1.80 0.47 3kjyA1 ARG 162 HG2 -0.24 0.06 -0.02 -0.04 1.67 1.42 3kjyA1 ARG 162 HG3 -0.18 -0.07 0.01 -0.04 1.67 1.39 3kjyA1 ARG 162 HD2 -0.10 -0.01 0.02 -0.04 3.22 3.09 3kjyA1 ARG 162 HD3 -0.15 0.06 0.06 -0.04 3.22 3.16 3kjyA1 PHE 163 H -0.04 0.33 0.09 -0.55 8.34 8.17 3kjyA1 PHE 163 HA 0.28 0.28 0.85 -0.75 4.62 5.27 3kjyA1 PHE 163 HB2 0.09 0.08 -0.08 -0.04 3.15 3.19 3kjyA1 PHE 163 HB3 0.20 -0.20 0.10 -0.04 3.06 3.13 3kjyA1 PHE 163 HD2 0.09 -0.00 -0.37 -0.04 7.28 6.95 3kjyA1 PHE 163 HE2 -0.06 0.09 -0.23 -0.04 7.38 7.14 3kjyA1 PHE 163 HZ -0.02 0.11 -0.18 -0.04 7.32 7.18 3kjyA1 LEU 164 H 0.27 0.09 0.11 -0.55 8.37 8.29 3kjyA1 LEU 164 HA -0.07 0.16 0.25 -0.75 4.35 3.94 3kjyA1 LEU 164 HB2 0.13 -0.16 0.16 -0.04 1.64 1.73 3kjyA1 LEU 164 HB3 0.19 0.00 0.03 -0.04 1.64 1.82 3kjyA1 LEU 164 HG -0.14 -0.02 0.02 -0.04 1.64 1.47 3kjyA1 LEU 164 HD13 0.09 0.04 -0.11 -0.04 0.93 0.91 3kjyA1 LEU 164 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 3kjyA1 ASP 165 H 0.18 0.06 -0.11 -0.55 8.40 7.98 3kjyA1 ASP 165 HA 0.30 0.16 0.55 -0.75 4.63 4.89 3kjyA1 ASP 165 HB2 0.16 -0.05 0.06 -0.04 2.71 2.84 3kjyA1 ASP 165 HB3 0.13 0.13 0.01 -0.04 2.70 2.93 3kjyA1 GLY 166 H 0.16 0.29 -0.28 -0.55 8.43 8.06 3kjyA1 GLY 166 HA2 0.22 0.06 0.33 -0.51 4.01 4.11 3kjyA1 GLY 166 HA3 0.14 0.13 0.51 -0.51 4.01 4.28 3kjyA1 ASP 167 H 0.08 0.22 0.12 -0.55 8.40 8.28 3kjyA1 ASP 167 HA 0.04 0.00 0.68 -0.75 4.63 4.59 3kjyA1 ASP 167 HB2 0.05 0.04 0.09 -0.04 2.71 2.85 3kjyA1 ASP 167 HB3 0.04 0.10 0.16 -0.04 2.70 2.96 3kjyA1 ARG 168 H 0.16 0.03 -0.33 -0.55 8.46 7.77 3kjyA1 ARG 168 HA 0.19 0.23 0.92 -0.75 4.34 4.93 3kjyA1 ARG 168 HB2 0.04 -0.04 -0.05 -0.04 1.90 1.81 3kjyA1 ARG 168 HB3 0.03 0.16 -0.00 -0.04 1.80 1.94 3kjyA1 ARG 168 HG2 0.07 0.10 -0.07 -0.04 1.67 1.72 3kjyA1 ARG 168 HG3 0.06 -0.18 -0.28 -0.04 1.67 1.23 3kjyA1 ARG 168 HD2 0.02 0.09 -0.02 -0.04 3.22 3.27 3kjyA1 ARG 168 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 3kjyA1 LEU 169 H -0.13 0.17 0.06 -0.55 8.37 7.93 3kjyA1 LEU 169 HA -0.30 -0.09 0.45 -0.75 4.35 3.66 3kjyA1 LEU 169 HB2 -0.18 0.06 0.07 -0.04 1.64 1.55 3kjyA1 LEU 169 HB3 -0.22 0.04 -0.03 -0.04 1.64 1.38 3kjyA1 LEU 169 HG -0.80 -0.00 0.00 -0.04 1.64 0.80 3kjyA1 LEU 169 HD13 -0.22 0.02 -0.05 -0.04 0.93 0.64 3kjyA1 LEU 169 HD23 -0.90 -0.01 -0.05 -0.04 0.89 -0.11 3kjyA1 THR 170 H -0.04 -0.08 0.21 -0.55 8.28 7.83 3kjyA1 THR 170 HA -0.03 0.40 0.86 -0.75 4.39 4.87 3kjyA1 THR 170 HB 0.00 0.19 0.14 -0.04 4.32 4.61 3kjyA1 THR 170 HG23 0.02 0.05 -0.17 -0.04 1.22 1.08 3kjyA1 LEU 171 H -0.02 0.84 0.21 -0.55 8.37 8.86 3kjyA1 LEU 171 HA -0.03 0.10 0.39 -0.75 4.35 4.06 3kjyA1 LEU 171 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 3kjyA1 LEU 171 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 3kjyA1 LEU 171 HG -0.03 0.03 -0.30 -0.04 1.64 1.30 3kjyA1 LEU 171 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.79 3kjyA1 LEU 171 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 3kjyA1 ALA 172 H 0.01 0.09 -0.23 -0.55 8.40 7.73 3kjyA1 ALA 172 HA 0.02 0.13 0.39 -0.75 4.34 4.13 3kjyA1 ALA 172 HB3 0.05 0.05 0.00 -0.04 1.41 1.47 3kjyA1 ASP 173 H 0.02 0.09 -0.20 -0.55 8.40 7.77 3kjyA1 ASP 173 HA 0.11 0.06 0.50 -0.75 4.63 4.54 3kjyA1 ASP 173 HB2 -0.10 0.14 0.12 -0.04 2.71 2.84 3kjyA1 ASP 173 HB3 -0.09 0.07 0.06 -0.04 2.70 2.70 3kjyA1 CYS 174 H -0.02 0.38 -0.18 -0.55 8.50 8.12 3kjyA1 CYS 174 HA -0.02 0.05 0.39 -0.75 4.58 4.25 3kjyA1 CYS 174 HB2 -0.02 0.08 0.12 -0.04 2.97 3.10 3kjyA1 CYS 174 HB3 -0.02 0.15 0.08 -0.04 2.97 3.14 3kjyA1 SER 175 H 0.00 0.40 -0.19 -0.55 8.46 8.12 3kjyA1 SER 175 HA -0.01 0.04 0.59 -0.75 4.49 4.36 3kjyA1 SER 175 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 3kjyA1 SER 175 HB3 0.02 0.11 0.17 -0.04 3.93 4.19 3kjyA1 LEU 176 H 0.04 0.46 -0.04 -0.55 8.37 8.27 3kjyA1 LEU 176 HA 0.03 0.01 0.33 -0.75 4.35 3.96 3kjyA1 LEU 176 HB2 0.07 0.08 0.09 -0.04 1.64 1.84 3kjyA1 LEU 176 HB3 0.13 0.01 0.15 -0.04 1.64 1.89 3kjyA1 LEU 176 HG 0.17 -0.06 -0.19 -0.04 1.64 1.51 3kjyA1 LEU 176 HD13 0.09 -0.02 0.02 -0.04 0.93 0.98 3kjyA1 LEU 176 HD23 0.14 0.02 -0.05 -0.04 0.89 0.95 3kjyA1 LEU 177 H 0.00 0.75 0.07 -0.55 8.37 8.64 3kjyA1 LEU 177 HA -0.11 -0.07 0.33 -0.75 4.35 3.74 3kjyA1 LEU 177 HB2 -0.15 0.21 0.10 -0.04 1.64 1.76 3kjyA1 LEU 177 HB3 -0.69 -0.02 -0.04 -0.04 1.64 0.85 3kjyA1 LEU 177 HG -0.20 -0.07 0.09 -0.04 1.64 1.41 3kjyA1 LEU 177 HD13 -0.50 -0.01 -0.02 -0.04 0.93 0.36 3kjyA1 LEU 177 HD23 -0.96 -0.00 -0.03 -0.04 0.89 -0.15 3kjyA1 PRO 178 HA 0.25 0.06 0.49 -0.51 4.44 4.73 3kjyA1 PRO 178 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.29 3kjyA1 PRO 178 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 3kjyA1 PRO 178 HG2 0.02 0.19 0.12 -0.04 2.03 2.32 3kjyA1 PRO 178 HG3 0.09 -0.00 -0.04 -0.04 2.03 2.04 3kjyA1 PRO 178 HD2 0.02 0.23 -0.52 -0.04 3.68 3.37 3kjyA1 PRO 178 HD3 0.07 0.08 0.02 -0.04 3.65 3.78 3kjyA1 LYS 179 H -0.05 0.38 -0.21 -0.55 8.42 8.00 3kjyA1 LYS 179 HA -0.26 0.01 0.54 -0.75 4.32 3.86 3kjyA1 LYS 179 HB2 -0.07 0.18 0.21 -0.04 1.87 2.15 3kjyA1 LYS 179 HB3 -0.13 -0.13 0.04 -0.04 1.79 1.53 3kjyA1 LYS 179 HG2 -1.25 -0.06 0.05 -0.04 1.46 0.16 3kjyA1 LYS 179 HG3 -0.32 0.08 0.07 -0.04 1.46 1.25 3kjyA1 LYS 179 HD2 -0.10 0.13 -0.01 -0.04 1.69 1.67 3kjyA1 LYS 179 HD3 -0.11 -0.12 0.02 -0.04 1.68 1.42 3kjyA1 LYS 179 HE2 -0.39 -0.04 0.00 -0.04 2.99 2.52 3kjyA1 LYS 179 HE3 -0.17 0.02 -0.01 -0.04 2.99 2.79 3kjyA1 LEU 180 H 0.05 0.76 0.06 -0.55 8.37 8.69 3kjyA1 LEU 180 HA 0.05 -0.04 0.40 -0.75 4.35 4.01 3kjyA1 LEU 180 HB2 0.09 0.06 0.06 -0.04 1.64 1.81 3kjyA1 LEU 180 HB3 0.03 0.08 0.04 -0.04 1.64 1.75 3kjyA1 LEU 180 HG 0.05 -0.02 -0.05 -0.04 1.64 1.58 3kjyA1 LEU 180 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 3kjyA1 LEU 180 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 3kjyA1 HIS 181 H 0.17 0.66 -0.17 -0.55 8.41 8.52 3kjyA1 HIS 181 HA 0.05 -0.01 0.43 -0.75 4.63 4.35 3kjyA1 HIS 181 HB2 0.33 0.05 0.10 -0.04 3.26 3.69 3kjyA1 HIS 181 HB3 0.17 0.13 0.17 -0.04 3.20 3.63 3kjyA1 HIS 181 HD2 0.06 0.01 -0.06 -0.04 6.97 6.94 3kjyA1 HIS 181 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 3kjyA1 ILE 182 H 0.09 0.48 -0.17 -0.55 8.25 8.10 3kjyA1 ILE 182 HA -0.10 -0.02 0.48 -0.75 4.18 3.79 3kjyA1 ILE 182 HB 0.19 0.19 0.23 -0.04 1.89 2.46 3kjyA1 ILE 182 HG12 0.33 -0.08 0.06 -0.04 1.49 1.76 3kjyA1 ILE 182 HG13 0.19 0.24 0.17 -0.04 1.21 1.76 3kjyA1 ILE 182 HG23 0.19 -0.02 -0.13 -0.04 0.93 0.93 3kjyA1 ILE 182 HD13 0.31 -0.04 0.01 -0.04 0.88 1.11 3kjyA1 VAL 183 H -0.17 0.50 -0.12 -0.55 8.24 7.90 3kjyA1 VAL 183 HA -1.33 0.01 0.36 -0.75 4.13 2.41 3kjyA1 VAL 183 HB -0.13 0.14 0.20 -0.04 2.12 2.29 3kjyA1 VAL 183 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.67 3kjyA1 VAL 183 HG23 -0.24 0.04 -0.01 -0.04 0.95 0.71 3kjyA1 ASP 184 H -0.09 0.60 -0.05 -0.55 8.40 8.30 3kjyA1 ASP 184 HA -0.01 -0.03 0.44 -0.75 4.63 4.28 3kjyA1 ASP 184 HB2 0.00 -0.00 0.12 -0.04 2.71 2.79 3kjyA1 ASP 184 HB3 -0.01 0.11 0.15 -0.04 2.70 2.91 3kjyA1 THR 185 H -0.17 0.69 -0.08 -0.55 8.28 8.17 3kjyA1 THR 185 HA -0.05 -0.02 0.32 -0.75 4.39 3.88 3kjyA1 THR 185 HB -0.19 0.04 0.16 -0.04 4.32 4.29 3kjyA1 THR 185 HG23 -0.07 -0.03 -0.08 -0.04 1.22 1.00 3kjyA1 VAL 186 H -0.09 0.76 -0.05 -0.55 8.24 8.31 3kjyA1 VAL 186 HA 0.24 -0.00 0.41 -0.75 4.13 4.02 3kjyA1 VAL 186 HB 0.03 0.07 0.09 -0.04 2.12 2.27 3kjyA1 VAL 186 HG13 0.13 -0.00 -0.12 -0.04 0.97 0.93 3kjyA1 VAL 186 HG23 -0.30 0.00 -0.02 -0.04 0.95 0.59 3kjyA1 CYS 187 H 0.08 0.61 -0.07 -0.55 8.50 8.58 3kjyA1 CYS 187 HA 0.28 0.01 0.33 -0.75 4.58 4.45 3kjyA1 CYS 187 HB2 0.12 0.09 0.15 -0.04 2.97 3.29 3kjyA1 CYS 187 HB3 0.21 0.18 0.01 -0.04 2.97 3.32 3kjyA1 ALA 188 H 0.07 0.58 -0.24 -0.55 8.40 8.27 3kjyA1 ALA 188 HA 0.05 -0.11 0.16 -0.75 4.34 3.69 3kjyA1 ALA 188 HB3 0.04 -0.00 0.02 -0.04 1.41 1.42 3kjyA1 HIS 189 H 0.10 0.51 -0.12 -0.55 8.41 8.36 3kjyA1 HIS 189 HA -0.10 0.04 0.46 -0.75 4.63 4.28 3kjyA1 HIS 189 HB2 -0.14 -0.05 0.09 -0.04 3.26 3.12 3kjyA1 HIS 189 HB3 -0.27 0.08 0.16 -0.04 3.20 3.13 3kjyA1 HIS 189 HD2 -1.86 0.04 -0.15 -0.04 6.97 4.96 3kjyA1 HIS 189 HE1 -0.13 -0.04 -0.02 -0.04 7.75 7.51 3kjyA1 PHE 190 H 0.18 0.70 0.01 -0.55 8.34 8.67 3kjyA1 PHE 190 HA -0.11 0.08 0.44 -0.75 4.62 4.27 3kjyA1 PHE 190 HB2 0.06 0.17 0.11 -0.04 3.15 3.44 3kjyA1 PHE 190 HB3 0.01 -0.00 0.02 -0.04 3.06 3.05 3kjyA1 PHE 190 HD2 0.07 0.01 0.06 -0.04 7.28 7.39 3kjyA1 PHE 190 HE2 0.13 -0.06 -0.02 -0.04 7.38 7.39 3kjyA1 PHE 190 HZ 0.13 -0.02 -0.14 -0.04 7.32 7.25 3kjyA1 ARG 191 H 0.12 0.34 -0.15 -0.55 8.46 8.21 3kjyA1 ARG 191 HA 0.04 0.19 0.92 -0.75 4.34 4.74 3kjyA1 ARG 191 HB2 0.17 0.08 0.07 -0.04 1.90 2.18 3kjyA1 ARG 191 HB3 0.08 -0.07 0.11 -0.04 1.80 1.89 3kjyA1 ARG 191 HG2 0.13 -0.05 -0.27 -0.04 1.67 1.44 3kjyA1 ARG 191 HG3 0.12 -0.05 -0.07 -0.04 1.67 1.63 3kjyA1 ARG 191 HD2 0.03 0.26 -0.13 -0.04 3.22 3.34 3kjyA1 ARG 191 HD3 -0.10 0.02 -0.07 -0.04 3.22 3.04 3kjyA1 GLN 192 H -0.00 0.23 -0.27 -0.55 8.47 7.87 3kjyA1 GLN 192 HA -0.00 0.17 0.38 -0.75 4.36 4.15 3kjyA1 GLN 192 HB2 -0.01 0.11 -0.16 -0.04 2.15 2.05 3kjyA1 GLN 192 HB3 -0.01 -0.09 0.25 -0.04 2.02 2.13 3kjyA1 GLN 192 HG2 -0.03 -0.08 -0.01 -0.04 2.40 2.24 3kjyA1 GLN 192 HG3 -0.03 0.02 0.05 -0.04 2.39 2.39 3kjyA1 GLN 192 HE21 -0.15 0.08 -0.04 -0.04 6.97 6.82 3kjyA1 GLN 192 HE22 -0.12 -0.04 0.03 -0.04 7.69 7.52 3kjyA1 ALA 193 H 0.06 0.45 -0.31 -0.55 8.40 8.06 3kjyA1 ALA 193 HA 0.04 0.17 0.84 -0.75 4.34 4.65 3kjyA1 ALA 193 HB3 0.06 0.00 -0.09 -0.04 1.41 1.35 3kjyA1 PRO 194 HA 0.05 0.06 0.53 -0.51 4.44 4.57 3kjyA1 PRO 194 HB2 0.03 0.10 -0.15 -0.04 2.28 2.22 3kjyA1 PRO 194 HB3 0.03 -0.01 0.05 -0.04 2.02 2.06 3kjyA1 PRO 194 HG2 0.03 0.01 -0.03 -0.04 2.03 1.99 3kjyA1 PRO 194 HG3 0.03 0.03 -0.03 -0.04 2.03 2.02 3kjyA1 PRO 194 HD2 0.04 0.08 0.01 -0.04 3.68 3.76 3kjyA1 PRO 194 HD3 0.03 0.18 -0.40 -0.04 3.65 3.42 3kjyA1 ILE 195 H 0.03 0.04 0.09 -0.55 8.25 7.87 3kjyA1 ILE 195 HA 0.03 0.08 0.43 -0.75 4.18 3.97 3kjyA1 ILE 195 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 3kjyA1 ILE 195 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 3kjyA1 ILE 195 HG13 0.02 0.03 0.00 -0.04 1.21 1.22 3kjyA1 ILE 195 HG23 0.02 0.00 -0.14 -0.04 0.93 0.76 3kjyA1 ILE 195 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 3kjyA1 PRO 196 HA 0.03 0.12 0.29 -0.51 4.44 4.36 3kjyA1 PRO 196 HB2 0.00 -0.13 0.03 -0.04 2.28 2.14 3kjyA1 PRO 196 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3kjyA1 PRO 196 HG2 -0.02 -0.00 0.06 -0.04 2.03 2.03 3kjyA1 PRO 196 HG3 0.05 0.16 0.06 -0.04 2.03 2.27 3kjyA1 PRO 196 HD2 -0.01 -0.00 0.15 -0.04 3.68 3.78 3kjyA1 PRO 196 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 3kjyA1 ALA 197 H 0.02 0.18 0.13 -0.55 8.40 8.18 3kjyA1 ALA 197 HA 0.01 0.13 0.26 -0.75 4.34 3.99 3kjyA1 ALA 197 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 3kjyA1 GLU 198 H 0.00 0.04 -0.33 -0.55 8.60 7.77 3kjyA1 GLU 198 HA -0.00 0.08 0.35 -0.75 4.29 3.96 3kjyA1 GLU 198 HB2 -0.01 0.02 -0.10 -0.04 2.09 1.97 3kjyA1 GLU 198 HB3 -0.00 0.03 0.05 -0.04 1.99 2.02 3kjyA1 GLU 198 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 3kjyA1 GLU 198 HG3 0.01 -0.12 0.02 -0.04 2.34 2.20 3kjyA1 LEU 199 H -0.00 0.49 -0.50 -0.55 8.37 7.81 3kjyA1 LEU 199 HA -0.01 0.07 0.63 -0.75 4.35 4.29 3kjyA1 LEU 199 HB2 0.00 0.17 0.10 -0.04 1.64 1.87 3kjyA1 LEU 199 HB3 -0.00 -0.14 0.08 -0.04 1.64 1.54 3kjyA1 LEU 199 HG -0.01 -0.02 -0.07 -0.04 1.64 1.49 3kjyA1 LEU 199 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 3kjyA1 LEU 199 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.74 3kjyA1 ARG 200 H -0.01 0.48 -0.02 -0.55 8.46 8.36 3kjyA1 ARG 200 HA -0.00 0.10 0.20 -0.75 4.34 3.89 3kjyA1 ARG 200 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.94 3kjyA1 ARG 200 HB3 -0.01 0.01 0.01 -0.04 1.80 1.76 3kjyA1 ARG 200 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 3kjyA1 ARG 200 HG3 -0.01 0.14 0.02 -0.04 1.67 1.78 3kjyA1 ARG 200 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 3kjyA1 ARG 200 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3kjyA1 GLY 201 H -0.01 0.08 -0.20 -0.55 8.43 7.75 3kjyA1 GLY 201 HA2 -0.02 0.16 0.31 -0.51 4.01 3.95 3kjyA1 GLY 201 HA3 -0.03 0.12 0.21 -0.51 4.01 3.79 3kjyA1 VAL 202 H 0.01 0.09 -0.21 -0.55 8.24 7.57 3kjyA1 VAL 202 HA 0.11 0.06 0.42 -0.75 4.13 3.98 3kjyA1 VAL 202 HB 0.03 0.12 0.08 -0.04 2.12 2.31 3kjyA1 VAL 202 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.83 3kjyA1 VAL 202 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 3kjyA1 ARG 203 H 0.03 0.58 -0.13 -0.55 8.46 8.38 3kjyA1 ARG 203 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 3kjyA1 ARG 203 HB2 0.01 0.09 0.05 -0.04 1.90 2.01 3kjyA1 ARG 203 HB3 0.01 -0.03 -0.07 -0.04 1.80 1.67 3kjyA1 ARG 203 HG2 0.02 -0.08 -0.13 -0.04 1.67 1.44 3kjyA1 ARG 203 HG3 0.01 0.08 -0.18 -0.04 1.67 1.54 3kjyA1 ARG 203 HD2 0.02 0.12 -0.15 -0.04 3.22 3.16 3kjyA1 ARG 203 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 3kjyA1 ARG 204 H 0.02 0.59 -0.14 -0.55 8.46 8.37 3kjyA1 ARG 204 HA -0.00 -0.01 0.41 -0.75 4.34 3.98 3kjyA1 ARG 204 HB2 -0.01 -0.00 0.10 -0.04 1.90 1.95 3kjyA1 ARG 204 HB3 -0.00 0.11 0.11 -0.04 1.80 1.98 3kjyA1 ARG 204 HG2 -0.05 0.10 -0.17 -0.04 1.67 1.51 3kjyA1 ARG 204 HG3 -0.04 -0.11 0.02 -0.04 1.67 1.50 3kjyA1 ARG 204 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 3kjyA1 ARG 204 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3kjyA1 TYR 205 H 0.13 0.48 -0.19 -0.55 8.29 8.17 3kjyA1 TYR 205 HA -0.06 0.16 0.52 -0.75 4.56 4.43 3kjyA1 TYR 205 HB2 -0.02 0.15 0.14 -0.04 3.06 3.28 3kjyA1 TYR 205 HB3 -0.01 0.11 0.18 -0.04 2.98 3.22 3kjyA1 TYR 205 HD2 0.05 0.18 0.07 -0.04 7.15 7.42 3kjyA1 TYR 205 HE2 0.14 -0.12 -0.01 -0.04 6.85 6.82 3kjyA1 LEU 206 H 0.03 0.55 -0.19 -0.55 8.37 8.21 3kjyA1 LEU 206 HA -0.30 -0.01 0.52 -0.75 4.35 3.81 3kjyA1 LEU 206 HB2 -0.00 0.13 0.16 -0.04 1.64 1.88 3kjyA1 LEU 206 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 3kjyA1 LEU 206 HG -0.02 0.03 -0.02 -0.04 1.64 1.59 3kjyA1 LEU 206 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 3kjyA1 LEU 206 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 3kjyA1 ASP 207 H -0.02 0.67 -0.01 -0.55 8.40 8.49 3kjyA1 ASP 207 HA -0.01 -0.02 0.43 -0.75 4.63 4.28 3kjyA1 ASP 207 HB2 -0.01 0.11 0.20 -0.04 2.71 2.97 3kjyA1 ASP 207 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 3kjyA1 SER 208 H -0.04 0.91 -0.04 -0.55 8.46 8.74 3kjyA1 SER 208 HA -0.03 -0.01 0.39 -0.75 4.49 4.09 3kjyA1 SER 208 HB2 -0.14 0.13 0.12 -0.04 3.95 4.03 3kjyA1 SER 208 HB3 -0.32 -0.12 -0.00 -0.04 3.93 3.44 3kjyA1 ALA 209 H -0.09 0.53 -0.23 -0.55 8.40 8.06 3kjyA1 ALA 209 HA 0.06 -0.05 0.34 -0.75 4.34 3.93 3kjyA1 ALA 209 HB3 -0.72 0.02 0.09 -0.04 1.41 0.76 3kjyA1 MET 210 H -0.03 0.46 -0.28 -0.55 8.47 8.07 3kjyA1 MET 210 HA 0.19 0.00 0.39 -0.75 4.52 4.35 3kjyA1 MET 210 HB2 0.05 0.08 0.11 -0.04 2.15 2.35 3kjyA1 MET 210 HB3 0.02 0.10 0.05 -0.04 2.03 2.16 3kjyA1 MET 210 HG2 0.03 -0.04 -0.00 -0.04 2.63 2.57 3kjyA1 MET 210 HG3 -0.01 -0.02 -0.00 -0.04 2.56 2.49 3kjyA1 MET 210 HE3 -0.08 -0.00 0.00 -0.04 2.10 1.98 3kjyA1 GLN 211 H 0.04 0.40 -0.33 -0.55 8.47 8.03 3kjyA1 GLN 211 HA 0.02 0.06 0.56 -0.75 4.36 4.24 3kjyA1 GLN 211 HB2 0.04 0.13 0.10 -0.04 2.15 2.38 3kjyA1 GLN 211 HB3 0.03 -0.09 0.16 -0.04 2.02 2.08 3kjyA1 GLN 211 HG2 0.01 0.21 0.03 -0.04 2.40 2.62 3kjyA1 GLN 211 HG3 0.01 -0.06 0.01 -0.04 2.39 2.30 3kjyA1 GLN 211 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.83 3kjyA1 GLN 211 HE22 0.01 0.03 -0.11 -0.04 7.69 7.58 3kjyA1 GLU 212 H 0.08 0.43 -0.65 -0.55 8.60 7.92 3kjyA1 GLU 212 HA 0.08 0.10 0.79 -0.75 4.29 4.50 3kjyA1 GLU 212 HB2 0.17 0.17 0.06 -0.04 2.09 2.44 3kjyA1 GLU 212 HB3 0.03 -0.05 0.20 -0.04 1.99 2.12 3kjyA1 GLU 212 HG2 -0.11 -0.06 0.00 -0.04 2.34 2.14 3kjyA1 GLU 212 HG3 0.01 -0.13 0.01 -0.04 2.34 2.19 3kjyA1 LYS 213 H 0.07 0.21 0.15 -0.55 8.42 8.30 3kjyA1 LYS 213 HA 0.12 0.08 0.23 -0.75 4.32 4.00 3kjyA1 LYS 213 HB2 0.09 0.00 0.09 -0.04 1.87 2.01 3kjyA1 LYS 213 HB3 0.21 0.03 0.03 -0.04 1.79 2.02 3kjyA1 LYS 213 HG2 0.20 0.03 0.02 -0.04 1.46 1.66 3kjyA1 LYS 213 HG3 0.10 0.03 0.11 -0.04 1.46 1.65 3kjyA1 LYS 213 HD2 0.07 0.01 0.03 -0.04 1.69 1.76 3kjyA1 LYS 213 HD3 0.09 0.01 0.01 -0.04 1.68 1.75 3kjyA1 LYS 213 HE2 0.06 -0.01 0.02 -0.04 2.99 3.01 3kjyA1 LYS 213 HE3 0.11 0.00 0.01 -0.04 2.99 3.07 3kjyA1 GLU 214 H 0.02 0.06 -0.24 -0.55 8.60 7.89 3kjyA1 GLU 214 HA -0.07 0.11 0.31 -0.75 4.29 3.90 3kjyA1 GLU 214 HB2 -0.05 -0.06 -0.02 -0.04 2.09 1.92 3kjyA1 GLU 214 HB3 -0.09 0.04 -0.03 -0.04 1.99 1.88 3kjyA1 GLU 214 HG2 -0.04 0.06 -0.15 -0.04 2.34 2.17 3kjyA1 GLU 214 HG3 -0.03 0.04 -0.11 -0.04 2.34 2.20 3kjyA1 PHE 215 H 0.06 0.26 -0.24 -0.55 8.34 7.87 3kjyA1 PHE 215 HA -0.18 0.11 0.69 -0.75 4.62 4.49 3kjyA1 PHE 215 HB2 -0.18 -0.12 0.02 -0.04 3.15 2.84 3kjyA1 PHE 215 HB3 -0.14 0.39 0.16 -0.04 3.06 3.42 3kjyA1 PHE 215 HD2 -0.17 0.06 -0.26 -0.04 7.28 6.87 3kjyA1 PHE 215 HE2 -0.22 -0.03 -0.26 -0.04 7.38 6.83 3kjyA1 PHE 215 HZ -0.37 -0.03 -0.09 -0.04 7.32 6.79 3kjyA1 LYS 216 H -0.02 0.60 0.07 -0.55 8.42 8.51 3kjyA1 LYS 216 HA -0.35 -0.02 0.34 -0.75 4.32 3.54 3kjyA1 LYS 216 HB2 -0.16 0.24 0.07 -0.04 1.87 1.99 3kjyA1 LYS 216 HB3 -0.36 -0.05 0.07 -0.04 1.79 1.41 3kjyA1 LYS 216 HG2 -1.12 -0.03 -0.20 -0.04 1.46 0.08 3kjyA1 LYS 216 HG3 -0.38 -0.06 0.03 -0.04 1.46 1.01 3kjyA1 LYS 216 HD2 -0.17 0.11 0.02 -0.04 1.69 1.61 3kjyA1 LYS 216 HD3 -0.26 -0.04 -0.06 -0.04 1.68 1.29 3kjyA1 LYS 216 HE2 -0.65 -0.02 -0.05 -0.04 2.99 2.23 3kjyA1 LYS 216 HE3 -0.24 -0.04 -0.03 -0.04 2.99 2.64 3kjyA1 TYR 217 H -0.10 0.53 -0.23 -0.55 8.29 7.93 3kjyA1 TYR 217 HA -0.13 0.12 0.34 -0.75 4.56 4.13 3kjyA1 TYR 217 HB2 -0.10 0.11 0.05 -0.04 3.06 3.08 3kjyA1 TYR 217 HB3 -0.04 -0.03 0.09 -0.04 2.98 2.96 3kjyA1 TYR 217 HD2 -0.03 0.06 0.02 -0.04 7.15 7.17 3kjyA1 TYR 217 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 3kjyA1 THR 218 H -0.35 0.32 -0.55 -0.55 8.28 7.15 3kjyA1 THR 218 HA -0.36 0.13 0.85 -0.75 4.39 4.26 3kjyA1 THR 218 HB -0.32 -0.13 0.09 -0.04 4.32 3.92 3kjyA1 THR 218 HG23 -1.20 -0.02 -0.13 -0.04 1.22 -0.18 3kjyA1 CYS 219 H -0.45 0.38 -0.13 -0.55 8.50 7.74 3kjyA1 CYS 219 HA -0.28 -0.02 0.49 -0.75 4.58 4.01 3kjyA1 CYS 219 HB2 -0.39 0.16 0.10 -0.04 2.97 2.80 3kjyA1 CYS 219 HB3 -0.24 0.07 -0.11 -0.04 2.97 2.65 3kjyA1 PRO 220 HA -0.08 0.12 0.50 -0.51 4.44 4.47 3kjyA1 PRO 220 HB2 0.13 -0.01 -0.18 -0.04 2.28 2.17 3kjyA1 PRO 220 HB3 0.09 0.07 -0.23 -0.04 2.02 1.91 3kjyA1 PRO 220 HG2 0.18 -0.12 -0.02 -0.04 2.03 2.03 3kjyA1 PRO 220 HG3 0.07 0.21 -0.06 -0.04 2.03 2.21 3kjyA1 PRO 220 HD2 0.10 0.02 0.12 -0.04 3.68 3.88 3kjyA1 PRO 220 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 3kjyA1 HIS 221 H -0.20 0.10 0.12 -0.55 8.41 7.88 3kjyA1 HIS 221 HA 0.03 0.16 0.48 -0.75 4.63 4.54 3kjyA1 HIS 221 HB2 0.04 -0.13 0.08 -0.04 3.26 3.22 3kjyA1 HIS 221 HB3 0.03 -0.06 0.10 -0.04 3.20 3.21 3kjyA1 HIS 221 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 3kjyA1 HIS 221 HE1 0.04 0.05 -0.04 -0.04 7.75 7.76 3kjyA1 SER 222 H 0.13 0.20 0.16 -0.55 8.46 8.40 3kjyA1 SER 222 HA 0.08 0.14 0.34 -0.75 4.49 4.30 3kjyA1 SER 222 HB2 0.06 0.08 0.13 -0.04 3.95 4.18 3kjyA1 SER 222 HB3 0.01 -0.01 0.05 -0.04 3.93 3.95 3kjyA1 ALA 223 H 0.07 0.07 -0.27 -0.55 8.40 7.73 3kjyA1 ALA 223 HA -0.02 0.12 0.31 -0.75 4.34 3.99 3kjyA1 ALA 223 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 3kjyA1 GLU 224 H 0.12 0.19 -0.37 -0.55 8.60 7.99 3kjyA1 GLU 224 HA 0.08 0.03 0.45 -0.75 4.29 4.10 3kjyA1 GLU 224 HB2 0.14 0.25 0.02 -0.04 2.09 2.46 3kjyA1 GLU 224 HB3 0.14 -0.08 0.02 -0.04 1.99 2.03 3kjyA1 GLU 224 HG2 0.16 -0.07 0.03 -0.04 2.34 2.43 3kjyA1 GLU 224 HG3 0.14 0.14 0.05 -0.04 2.34 2.62 3kjyA1 ILE 225 H 0.10 0.33 -0.19 -0.55 8.25 7.94 3kjyA1 ILE 225 HA -0.14 0.02 0.50 -0.75 4.18 3.81 3kjyA1 ILE 225 HB 0.05 0.11 0.11 -0.04 1.89 2.12 3kjyA1 ILE 225 HG12 0.40 -0.07 -0.00 -0.04 1.49 1.78 3kjyA1 ILE 225 HG13 0.18 0.08 -0.06 -0.04 1.21 1.37 3kjyA1 ILE 225 HG23 0.07 -0.00 -0.07 -0.04 0.93 0.88 3kjyA1 ILE 225 HD13 0.13 0.00 -0.07 -0.04 0.88 0.90 3kjyA1 LEU 226 H 0.05 0.57 -0.12 -0.55 8.37 8.32 3kjyA1 LEU 226 HA 0.32 0.04 0.27 -0.75 4.35 4.23 3kjyA1 LEU 226 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 3kjyA1 LEU 226 HB3 -0.07 -0.00 -0.03 -0.04 1.64 1.50 3kjyA1 LEU 226 HG -0.08 0.20 0.01 -0.04 1.64 1.72 3kjyA1 LEU 226 HD13 -0.55 -0.02 -0.08 -0.04 0.93 0.23 3kjyA1 LEU 226 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.63 3kjyA1 ALA 227 H 0.08 0.49 -0.19 -0.55 8.40 8.23 3kjyA1 ALA 227 HA 0.10 0.05 0.33 -0.75 4.34 4.07 3kjyA1 ALA 227 HB3 0.05 0.00 0.11 -0.04 1.41 1.54 3kjyA1 ALA 228 H 0.01 0.38 -0.28 -0.55 8.40 7.96 3kjyA1 ALA 228 HA -0.07 0.01 0.42 -0.75 4.34 3.95 3kjyA1 ALA 228 HB3 -0.24 0.02 0.13 -0.04 1.41 1.27 3kjyA1 TYR 229 H 0.21 0.38 -0.40 -0.55 8.29 7.93 3kjyA1 TYR 229 HA -0.10 0.16 0.82 -0.75 4.56 4.68 3kjyA1 TYR 229 HB2 0.05 0.03 0.07 -0.04 3.06 3.17 3kjyA1 TYR 229 HB3 -0.31 -0.00 0.14 -0.04 2.98 2.77 3kjyA1 TYR 229 HD2 -0.08 0.17 -0.03 -0.04 7.15 7.17 3kjyA1 TYR 229 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.69 3kjyA1 ARG 230 H 0.03 0.40 -0.43 -0.55 8.46 7.90 3kjyA1 ARG 230 HA -0.00 0.03 0.11 -0.75 4.34 3.73 3kjyA1 ARG 230 HB2 -0.21 0.66 0.82 -0.04 1.90 3.13 3kjyA1 ARG 230 HB3 -0.01 -0.08 0.16 -0.04 1.80 1.83 3kjyA1 ARG 230 HG2 -0.06 -0.03 0.02 -0.04 1.67 1.56 3kjyA1 ARG 230 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.55 3kjyA1 ARG 230 HD2 -0.09 -0.02 -0.37 -0.04 3.22 2.71 3kjyA1 ARG 230 HD3 -0.12 0.09 -0.17 -0.04 3.22 2.98