============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 -9.146 -4.718 -4.557 -99.200 -91.000 TYR 23 0.840 -4.538 -1.552 -0.845 -99.200 -91.000 TYR 38 0.840 -1.809 -2.715 -13.377 -99.200 -91.000 HIS 44 0.900 1.515 -6.675 -11.645 -99.200 -91.000 HIS 50 0.900 4.599 -9.582 -14.744 -99.200 -91.000 PHE 55 1.000 8.065 -6.522 1.997 -99.200 -91.000 HIS 70 0.900 12.546 8.298 -7.200 -99.200 -91.000 PHE 82 1.000 0.928 10.413 -4.012 -99.200 -91.000 TYR 85 0.840 -0.489 3.785 8.725 -99.200 -91.000 TYR 86 0.840 3.896 9.221 6.741 -99.200 -91.000 HIS 91 0.900 7.709 -0.101 -1.321 -99.200 -91.000 PHE 93 1.000 3.483 5.635 0.020 -99.200 -91.000 TYR 100 0.840 -2.386 -3.189 14.601 -99.200 -91.000 HIS 101 0.900 5.271 -1.356 10.031 -99.200 -91.000 PHE 116 1.000 -8.129 -7.335 13.383 -99.200 -91.000 PHE 117 1.000 -5.189 -10.369 20.982 -99.200 -91.000 HIS 118 0.900 2.369 -9.939 17.400 -99.200 -91.000 HIS 134 0.900 -4.081 -18.126 18.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2cA1 MET 1 HA -0.00 -0.02 0.13 -0.75 4.52 3.87 2k2cA1 MET 1 HB2 0.00 -0.05 0.02 -0.04 2.15 2.07 2k2cA1 MET 1 HB3 -0.00 0.02 0.02 -0.04 2.03 2.03 2k2cA1 MET 1 HG2 0.00 -0.04 -0.45 -0.04 2.63 2.10 2k2cA1 MET 1 HG3 0.00 0.03 -0.10 -0.04 2.56 2.44 2k2cA1 MET 1 HE3 0.00 0.01 -0.05 -0.04 2.10 2.01 2k2cA1 ALA 2 H 0.00 0.14 0.03 -0.55 8.40 8.02 2k2cA1 ALA 2 HA -0.00 0.03 0.63 -0.75 4.34 4.24 2k2cA1 ALA 2 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 2k2cA1 ALA 3 H 0.00 0.37 0.24 -0.55 8.40 8.46 2k2cA1 ALA 3 HA 0.00 0.08 0.47 -0.75 4.34 4.13 2k2cA1 ALA 3 HB3 0.00 0.05 -0.04 -0.04 1.41 1.37 2k2cA1 THR 4 H 0.00 -0.03 0.22 -0.55 8.28 7.92 2k2cA1 THR 4 HA 0.00 0.18 0.61 -0.75 4.39 4.43 2k2cA1 THR 4 HB 0.00 0.09 -0.10 -0.04 4.32 4.27 2k2cA1 THR 4 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 2k2cA1 ALA 5 H 0.00 -0.01 0.06 -0.55 8.40 7.90 2k2cA1 ALA 5 HA -0.00 0.17 0.38 -0.75 4.34 4.14 2k2cA1 ALA 5 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 2k2cA1 ARG 6 H 0.00 0.07 -0.01 -0.55 8.46 7.97 2k2cA1 ARG 6 HA 0.00 0.04 0.30 -0.75 4.34 3.92 2k2cA1 ARG 6 HB2 0.00 0.27 -0.11 -0.04 1.90 2.02 2k2cA1 ARG 6 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 2k2cA1 ARG 6 HG2 0.00 -0.09 -0.41 -0.04 1.67 1.12 2k2cA1 ARG 6 HG3 0.00 0.05 -0.13 -0.04 1.67 1.55 2k2cA1 ARG 6 HD2 0.00 0.02 -0.00 -0.04 3.22 3.19 2k2cA1 ARG 6 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 2k2cA1 GLU 7 H 0.00 0.18 -0.89 -0.55 8.60 7.34 2k2cA1 GLU 7 HA 0.00 0.18 0.54 -0.75 4.29 4.26 2k2cA1 GLU 7 HB2 -0.00 -0.04 -0.01 -0.04 2.09 2.00 2k2cA1 GLU 7 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 2k2cA1 GLU 7 HG2 -0.00 0.24 0.05 -0.04 2.34 2.60 2k2cA1 GLU 7 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 2k2cA1 ASP 8 H 0.00 0.01 -0.73 -0.55 8.40 7.13 2k2cA1 ASP 8 HA 0.00 0.04 0.37 -0.75 4.63 4.29 2k2cA1 ASP 8 HB2 0.00 0.04 0.05 -0.04 2.71 2.76 2k2cA1 ASP 8 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 2k2cA1 GLY 9 H 0.00 0.24 0.23 -0.55 8.43 8.36 2k2cA1 GLY 9 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 2k2cA1 GLY 9 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 2k2cA1 ALA 10 H 0.00 0.20 0.16 -0.55 8.40 8.21 2k2cA1 ALA 10 HA 0.00 0.16 0.87 -0.75 4.34 4.62 2k2cA1 ALA 10 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 2k2cA1 THR 11 H 0.00 0.19 0.19 -0.55 8.28 8.11 2k2cA1 THR 11 HA 0.00 0.17 0.86 -0.75 4.39 4.66 2k2cA1 THR 11 HB -0.00 -0.06 0.05 -0.04 4.32 4.27 2k2cA1 THR 11 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.14 2k2cA1 GLY 12 H 0.00 0.19 0.08 -0.55 8.43 8.15 2k2cA1 GLY 12 HA2 0.00 0.21 0.71 -0.51 4.01 4.43 2k2cA1 GLY 12 HA3 0.00 0.04 0.33 -0.51 4.01 3.86 2k2cA1 GLU 13 H 0.00 0.12 -0.34 -0.55 8.60 7.84 2k2cA1 GLU 13 HA 0.00 0.08 0.43 -0.75 4.29 4.04 2k2cA1 GLU 13 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 2k2cA1 GLU 13 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 2k2cA1 GLU 13 HG2 -0.00 -0.09 0.02 -0.04 2.34 2.23 2k2cA1 GLU 13 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 2k2cA1 GLU 14 H 0.00 0.23 0.30 -0.55 8.60 8.58 2k2cA1 GLU 14 HA 0.00 0.07 0.50 -0.75 4.29 4.11 2k2cA1 GLU 14 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 2k2cA1 GLU 14 HB3 0.00 0.04 0.08 -0.04 1.99 2.06 2k2cA1 GLU 14 HG2 0.00 0.04 0.17 -0.04 2.34 2.51 2k2cA1 GLU 14 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 2k2cA1 ARG 15 H 0.00 0.24 0.18 -0.55 8.46 8.33 2k2cA1 ARG 15 HA 0.00 0.06 0.63 -0.75 4.34 4.28 2k2cA1 ARG 15 HB2 -0.00 0.08 -0.25 -0.04 1.90 1.69 2k2cA1 ARG 15 HB3 -0.00 0.01 -0.06 -0.04 1.80 1.71 2k2cA1 ARG 15 HG2 -0.01 0.20 -0.07 -0.04 1.67 1.76 2k2cA1 ARG 15 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.64 2k2cA1 ARG 15 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2k2cA1 ARG 15 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.14 2k2cA1 GLY 16 H 0.00 0.12 0.11 -0.55 8.43 8.11 2k2cA1 GLY 16 HA2 0.01 -0.01 0.49 -0.51 4.01 3.99 2k2cA1 GLY 16 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 2k2cA1 GLN 17 H 0.01 0.07 0.20 -0.55 8.47 8.20 2k2cA1 GLN 17 HA 0.01 0.13 0.38 -0.75 4.36 4.12 2k2cA1 GLN 17 HB2 0.01 -0.06 0.17 -0.04 2.15 2.24 2k2cA1 GLN 17 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 2k2cA1 GLN 17 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 2k2cA1 GLN 17 HG3 0.01 0.06 0.05 -0.04 2.39 2.46 2k2cA1 GLN 17 HE21 0.01 -0.00 0.05 -0.04 6.97 6.99 2k2cA1 GLN 17 HE22 0.01 -0.01 0.05 -0.04 7.69 7.70 2k2cA1 ARG 18 H 0.02 0.16 0.13 -0.55 8.46 8.21 2k2cA1 ARG 18 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2k2cA1 ARG 18 HB2 0.03 -0.06 0.12 -0.04 1.90 1.95 2k2cA1 ARG 18 HB3 0.02 0.16 -0.12 -0.04 1.80 1.83 2k2cA1 ARG 18 HG2 0.03 -0.00 -0.31 -0.04 1.67 1.35 2k2cA1 ARG 18 HG3 0.04 0.01 -0.13 -0.04 1.67 1.54 2k2cA1 ARG 18 HD2 0.02 0.06 -0.24 -0.04 3.22 3.02 2k2cA1 ARG 18 HD3 0.02 -0.11 -0.06 -0.04 3.22 3.03 2k2cA1 GLY 19 H 0.03 0.23 0.26 -0.55 8.43 8.40 2k2cA1 GLY 19 HA2 0.06 0.08 0.62 -0.51 4.01 4.27 2k2cA1 GLY 19 HA3 0.05 -0.02 0.53 -0.51 4.01 4.07 2k2cA1 CYS 20 H 0.07 0.44 0.36 -0.55 8.50 8.82 2k2cA1 CYS 20 HA 0.03 0.12 0.33 -0.75 4.58 4.31 2k2cA1 CYS 20 HB2 0.11 0.19 0.14 -0.04 2.97 3.37 2k2cA1 CYS 20 HB3 0.17 -0.12 0.08 -0.04 2.97 3.07 2k2cA1 GLU 21 H -0.06 0.19 0.13 -0.55 8.60 8.31 2k2cA1 GLU 21 HA -0.10 0.11 0.39 -0.75 4.29 3.94 2k2cA1 GLU 21 HB2 -0.22 0.07 0.06 -0.04 2.09 1.95 2k2cA1 GLU 21 HB3 -0.14 0.04 0.13 -0.04 1.99 1.98 2k2cA1 GLU 21 HG2 -0.28 -0.09 0.12 -0.04 2.34 2.06 2k2cA1 GLU 21 HG3 -1.07 0.02 -0.09 -0.04 2.34 1.17 2k2cA1 HIS 22 H -0.13 -0.05 -0.33 -0.55 8.41 7.35 2k2cA1 HIS 22 HA -0.23 0.16 0.49 -0.75 4.63 4.29 2k2cA1 HIS 22 HB2 -0.02 -0.06 0.02 -0.04 3.26 3.16 2k2cA1 HIS 22 HB3 -0.40 0.03 -0.01 -0.04 3.20 2.78 2k2cA1 HIS 22 HD2 -0.11 0.07 -0.02 -0.04 6.97 6.86 2k2cA1 HIS 22 HE1 -0.00 0.06 -0.03 -0.04 7.75 7.73 2k2cA1 TYR 23 H 0.11 0.03 -0.14 -0.55 8.29 7.74 2k2cA1 TYR 23 HA 0.04 0.13 0.76 -0.75 4.56 4.73 2k2cA1 TYR 23 HB2 0.04 -0.02 0.05 -0.04 3.06 3.09 2k2cA1 TYR 23 HB3 0.04 0.05 -0.07 -0.04 2.98 2.96 2k2cA1 TYR 23 HD2 0.03 -0.07 -0.12 -0.04 7.15 6.95 2k2cA1 TYR 23 HE2 -0.05 -0.11 -0.01 -0.04 6.85 6.64 2k2cA1 ASP 24 H 0.10 0.17 0.10 -0.55 8.40 8.23 2k2cA1 ASP 24 HA 0.08 0.04 0.87 -0.75 4.63 4.87 2k2cA1 ASP 24 HB2 0.07 -0.09 0.28 -0.04 2.71 2.92 2k2cA1 ASP 24 HB3 0.06 0.04 0.12 -0.04 2.70 2.88 2k2cA1 ARG 25 H 0.10 0.23 0.30 -0.55 8.46 8.54 2k2cA1 ARG 25 HA 0.13 0.33 0.86 -0.75 4.34 4.91 2k2cA1 ARG 25 HB2 0.13 0.07 0.21 -0.04 1.90 2.26 2k2cA1 ARG 25 HB3 0.14 -0.00 0.13 -0.04 1.80 2.03 2k2cA1 ARG 25 HG2 0.12 -0.08 -0.02 -0.04 1.67 1.64 2k2cA1 ARG 25 HG3 0.04 0.03 0.10 -0.04 1.67 1.79 2k2cA1 ARG 25 HD2 -0.04 0.02 0.07 -0.04 3.22 3.23 2k2cA1 ARG 25 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2k2cA1 GLY 26 H 0.16 0.53 0.27 -0.55 8.43 8.84 2k2cA1 GLY 26 HA2 0.04 0.05 0.71 -0.51 4.01 4.31 2k2cA1 GLY 26 HA3 0.15 0.08 0.38 -0.51 4.01 4.10 2k2cA1 CYS 27 H -0.06 0.26 -0.53 -0.55 8.50 7.62 2k2cA1 CYS 27 HA -0.40 0.14 0.76 -0.75 4.58 4.33 2k2cA1 CYS 27 HB2 -0.47 0.07 0.03 -0.04 2.97 2.55 2k2cA1 CYS 27 HB3 -1.67 0.01 -0.14 -0.04 2.97 1.13 2k2cA1 LEU 28 H -0.18 0.32 0.09 -0.55 8.37 8.05 2k2cA1 LEU 28 HA -0.04 0.13 0.48 -0.75 4.35 4.17 2k2cA1 LEU 28 HB2 -0.08 -0.03 -0.16 -0.04 1.64 1.33 2k2cA1 LEU 28 HB3 -0.05 -0.05 -0.46 -0.04 1.64 1.03 2k2cA1 LEU 28 HG -0.07 -0.08 -0.40 -0.04 1.64 1.06 2k2cA1 LEU 28 HD13 -0.08 0.07 -0.20 -0.04 0.93 0.67 2k2cA1 LEU 28 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 2k2cA1 LEU 29 H -0.03 0.38 -0.00 -0.55 8.37 8.17 2k2cA1 LEU 29 HA -0.04 0.11 0.55 -0.75 4.35 4.21 2k2cA1 LEU 29 HB2 -0.03 0.09 0.10 -0.04 1.64 1.76 2k2cA1 LEU 29 HB3 -0.08 -0.02 -0.08 -0.04 1.64 1.42 2k2cA1 LEU 29 HG -0.13 0.02 0.01 -0.04 1.64 1.51 2k2cA1 LEU 29 HD13 -0.19 -0.04 -0.06 -0.04 0.93 0.60 2k2cA1 LEU 29 HD23 -0.14 0.06 -0.03 -0.04 0.89 0.73 2k2cA1 LYS 30 H -0.01 0.41 0.24 -0.55 8.42 8.50 2k2cA1 LYS 30 HA 0.00 0.33 0.64 -0.75 4.32 4.54 2k2cA1 LYS 30 HB2 -0.02 -0.04 -0.22 -0.04 1.87 1.55 2k2cA1 LYS 30 HB3 -0.01 -0.12 -0.12 -0.04 1.79 1.51 2k2cA1 LYS 30 HG2 0.00 -0.09 -0.43 -0.04 1.46 0.90 2k2cA1 LYS 30 HG3 -0.01 0.15 -0.35 -0.04 1.46 1.22 2k2cA1 LYS 30 HD2 -0.03 -0.00 -0.14 -0.04 1.69 1.48 2k2cA1 LYS 30 HD3 -0.02 -0.08 -0.10 -0.04 1.68 1.44 2k2cA1 LYS 30 HE2 0.00 -0.08 -0.09 -0.04 2.99 2.78 2k2cA1 LYS 30 HE3 -0.01 0.16 -0.05 -0.04 2.99 3.05 2k2cA1 ALA 31 H 0.06 0.74 0.19 -0.55 8.40 8.85 2k2cA1 ALA 31 HA -0.04 0.12 0.53 -0.75 4.34 4.20 2k2cA1 ALA 31 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2k2cA1 PRO 32 HA 0.02 0.07 0.28 -0.51 4.44 4.30 2k2cA1 PRO 32 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 2k2cA1 PRO 32 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2k2cA1 PRO 32 HG2 -0.01 -0.01 0.00 -0.04 2.03 1.97 2k2cA1 PRO 32 HG3 -0.02 0.34 0.14 -0.04 2.03 2.45 2k2cA1 PRO 32 HD2 -0.04 0.00 0.13 -0.04 3.68 3.72 2k2cA1 PRO 32 HD3 -0.04 0.21 0.37 -0.04 3.65 4.15 2k2cA1 CYS 33 H 0.04 0.05 -0.49 -0.55 8.50 7.55 2k2cA1 CYS 33 HA 0.01 0.12 0.43 -0.75 4.58 4.39 2k2cA1 CYS 33 HB2 0.07 0.04 -0.00 -0.04 2.97 3.04 2k2cA1 CYS 33 HB3 0.06 0.01 0.05 -0.04 2.97 3.06 2k2cA1 CYS 34 H 0.12 0.21 -0.19 -0.55 8.50 8.10 2k2cA1 CYS 34 HA 0.06 0.18 0.47 -0.75 4.58 4.53 2k2cA1 CYS 34 HB2 0.14 0.02 0.12 -0.04 2.97 3.21 2k2cA1 CYS 34 HB3 0.18 0.10 -0.09 -0.04 2.97 3.12 2k2cA1 ASP 35 H 0.06 0.07 0.05 -0.55 8.40 8.04 2k2cA1 ASP 35 HA 0.03 -0.02 0.12 -0.75 4.63 4.01 2k2cA1 ASP 35 HB2 0.02 0.13 -0.11 -0.04 2.71 2.71 2k2cA1 ASP 35 HB3 0.01 -0.03 0.14 -0.04 2.70 2.78 2k2cA1 LYS 36 H 0.12 0.03 -0.37 -0.55 8.42 7.65 2k2cA1 LYS 36 HA -0.02 0.17 0.44 -0.75 4.32 4.16 2k2cA1 LYS 36 HB2 0.30 -0.08 -0.05 -0.04 1.87 2.01 2k2cA1 LYS 36 HB3 0.05 -0.02 -0.06 -0.04 1.79 1.72 2k2cA1 LYS 36 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 2k2cA1 LYS 36 HG3 0.10 0.22 -0.09 -0.04 1.46 1.65 2k2cA1 LYS 36 HD2 0.19 -0.04 -0.05 -0.04 1.69 1.74 2k2cA1 LYS 36 HD3 0.23 -0.01 -0.04 -0.04 1.68 1.81 2k2cA1 LYS 36 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 2k2cA1 LYS 36 HE3 0.07 0.03 -0.01 -0.04 2.99 3.04 2k2cA1 LEU 37 H -0.28 0.20 0.07 -0.55 8.37 7.81 2k2cA1 LEU 37 HA -0.07 0.21 0.50 -0.75 4.35 4.24 2k2cA1 LEU 37 HB2 -0.17 0.02 0.10 -0.04 1.64 1.54 2k2cA1 LEU 37 HB3 -0.11 -0.05 -0.14 -0.04 1.64 1.29 2k2cA1 LEU 37 HG -0.07 0.01 -0.11 -0.04 1.64 1.42 2k2cA1 LEU 37 HD13 -0.04 0.02 -0.32 -0.04 0.93 0.54 2k2cA1 LEU 37 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2k2cA1 TYR 38 H 0.06 0.64 0.09 -0.55 8.29 8.53 2k2cA1 TYR 38 HA 0.01 0.14 0.72 -0.75 4.56 4.67 2k2cA1 TYR 38 HB2 0.05 0.06 -0.01 -0.04 3.06 3.12 2k2cA1 TYR 38 HB3 0.04 -0.14 -0.08 -0.04 2.98 2.76 2k2cA1 TYR 38 HD2 0.09 -0.03 -0.19 -0.04 7.15 6.98 2k2cA1 TYR 38 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.76 2k2cA1 THR 39 H 0.13 0.22 0.13 -0.55 8.28 8.21 2k2cA1 THR 39 HA 0.02 0.11 0.46 -0.75 4.39 4.23 2k2cA1 THR 39 HB 0.17 -0.12 0.06 -0.04 4.32 4.39 2k2cA1 THR 39 HG23 0.14 0.04 0.03 -0.04 1.22 1.39 2k2cA1 CYS 40 H 0.13 0.08 -0.27 -0.55 8.50 7.89 2k2cA1 CYS 40 HA 0.00 0.29 0.81 -0.75 4.58 4.94 2k2cA1 CYS 40 HB2 0.01 -0.27 -0.01 -0.04 2.97 2.66 2k2cA1 CYS 40 HB3 0.15 0.08 0.06 -0.04 2.97 3.22 2k2cA1 ARG 41 H -0.03 0.25 0.15 -0.55 8.46 8.28 2k2cA1 ARG 41 HA -0.11 0.14 0.48 -0.75 4.34 4.09 2k2cA1 ARG 41 HB2 -0.11 0.22 0.03 -0.04 1.90 2.01 2k2cA1 ARG 41 HB3 -0.10 0.05 0.01 -0.04 1.80 1.71 2k2cA1 ARG 41 HG2 -0.04 -0.10 0.12 -0.04 1.67 1.62 2k2cA1 ARG 41 HG3 -0.06 0.04 -0.09 -0.04 1.67 1.52 2k2cA1 ARG 41 HD2 -0.06 -0.01 0.04 -0.04 3.22 3.15 2k2cA1 ARG 41 HD3 -0.03 0.03 0.04 -0.04 3.22 3.21 2k2cA1 LEU 42 H -0.07 0.07 -0.05 -0.55 8.37 7.77 2k2cA1 LEU 42 HA -0.07 0.19 0.53 -0.75 4.35 4.24 2k2cA1 LEU 42 HB2 -0.11 0.10 0.04 -0.04 1.64 1.63 2k2cA1 LEU 42 HB3 -0.10 0.06 0.07 -0.04 1.64 1.63 2k2cA1 LEU 42 HG -0.37 -0.07 -0.07 -0.04 1.64 1.09 2k2cA1 LEU 42 HD13 -0.42 0.03 -0.03 -0.04 0.93 0.47 2k2cA1 LEU 42 HD23 -0.20 -0.02 0.05 -0.04 0.89 0.67 2k2cA1 CYS 43 H -0.07 -0.03 -0.31 -0.55 8.50 7.55 2k2cA1 CYS 43 HA -0.04 0.17 0.55 -0.75 4.58 4.50 2k2cA1 CYS 43 HB2 0.08 -0.12 0.08 -0.04 2.97 2.97 2k2cA1 CYS 43 HB3 0.14 0.08 0.04 -0.04 2.97 3.18 2k2cA1 HIS 44 H -0.12 0.21 -0.35 -0.55 8.41 7.61 2k2cA1 HIS 44 HA -1.73 0.10 0.59 -0.75 4.63 2.84 2k2cA1 HIS 44 HB2 -0.33 0.00 0.06 -0.04 3.26 2.95 2k2cA1 HIS 44 HB3 -0.25 0.11 0.20 -0.04 3.20 3.22 2k2cA1 HIS 44 HD2 0.08 -0.02 -0.09 -0.04 6.97 6.89 2k2cA1 HIS 44 HE1 -0.50 0.11 -0.67 -0.04 7.75 6.65 2k2cA1 ASP 45 H -0.08 0.25 -0.13 -0.55 8.40 7.89 2k2cA1 ASP 45 HA -0.13 0.19 0.21 -0.75 4.63 4.14 2k2cA1 ASP 45 HB2 -0.02 0.04 0.22 -0.04 2.71 2.90 2k2cA1 ASP 45 HB3 -0.07 0.03 0.13 -0.04 2.70 2.75 2k2cA1 ASN 46 H -0.16 0.19 -0.45 -0.55 8.53 7.56 2k2cA1 ASN 46 HA -0.08 0.05 0.41 -0.75 4.76 4.39 2k2cA1 ASN 46 HB2 -0.06 0.01 0.11 -0.04 2.88 2.90 2k2cA1 ASN 46 HB3 -0.08 0.04 0.04 -0.04 2.79 2.75 2k2cA1 ASN 46 HD21 -0.03 0.01 0.06 -0.04 7.03 7.03 2k2cA1 ASN 46 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 2k2cA1 ASN 47 H -0.26 0.25 -0.24 -0.55 8.53 7.73 2k2cA1 ASN 47 HA -0.07 0.07 0.54 -0.75 4.76 4.55 2k2cA1 ASN 47 HB2 -0.21 0.06 0.10 -0.04 2.88 2.80 2k2cA1 ASN 47 HB3 -0.00 -0.05 0.05 -0.04 2.79 2.75 2k2cA1 ASN 47 HD21 -0.20 0.30 0.18 -0.04 7.03 7.28 2k2cA1 ASN 47 HD22 0.08 -0.11 0.06 -0.04 7.74 7.72 2k2cA1 GLU 48 H -0.36 0.30 -0.14 -0.55 8.60 7.86 2k2cA1 GLU 48 HA -0.17 0.06 0.61 -0.75 4.29 4.04 2k2cA1 GLU 48 HB2 -0.85 0.16 -0.09 -0.04 2.09 1.27 2k2cA1 GLU 48 HB3 -0.80 -0.18 -0.00 -0.04 1.99 0.97 2k2cA1 GLU 48 HG2 -0.78 0.14 -0.03 -0.04 2.34 1.62 2k2cA1 GLU 48 HG3 -1.50 -0.10 -0.13 -0.04 2.34 0.57 2k2cA1 ASP 49 H -0.00 0.09 0.15 -0.55 8.40 8.09 2k2cA1 ASP 49 HA -0.02 0.16 0.51 -0.75 4.63 4.53 2k2cA1 ASP 49 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 2k2cA1 ASP 49 HB3 0.03 0.02 0.11 -0.04 2.70 2.82 2k2cA1 HIS 50 H -0.17 -0.02 -0.21 -0.55 8.41 7.46 2k2cA1 HIS 50 HA 0.02 0.19 0.73 -0.75 4.63 4.80 2k2cA1 HIS 50 HB2 0.04 -0.02 0.07 -0.04 3.26 3.31 2k2cA1 HIS 50 HB3 0.02 0.01 -0.06 -0.04 3.20 3.13 2k2cA1 HIS 50 HD2 0.12 0.12 -0.17 -0.04 6.97 6.99 2k2cA1 HIS 50 HE1 0.01 0.02 -0.07 -0.04 7.75 7.67 2k2cA1 GLN 51 H 0.14 0.10 0.10 -0.55 8.47 8.26 2k2cA1 GLN 51 HA 0.03 0.13 0.50 -0.75 4.36 4.27 2k2cA1 GLN 51 HB2 -0.00 0.07 0.02 -0.04 2.15 2.19 2k2cA1 GLN 51 HB3 0.02 0.04 0.02 -0.04 2.02 2.05 2k2cA1 GLN 51 HG2 0.05 -0.01 0.05 -0.04 2.40 2.45 2k2cA1 GLN 51 HG3 0.03 -0.06 -0.20 -0.04 2.39 2.12 2k2cA1 GLN 51 HE21 0.00 -0.04 -0.29 -0.04 6.97 6.60 2k2cA1 GLN 51 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 2k2cA1 LEU 52 H -0.08 0.21 0.19 -0.55 8.37 8.13 2k2cA1 LEU 52 HA -0.29 0.13 0.76 -0.75 4.35 4.20 2k2cA1 LEU 52 HB2 -1.40 0.04 0.10 -0.04 1.64 0.33 2k2cA1 LEU 52 HB3 -0.31 -0.07 0.20 -0.04 1.64 1.42 2k2cA1 LEU 52 HG -0.31 -0.02 0.03 -0.04 1.64 1.30 2k2cA1 LEU 52 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.61 2k2cA1 LEU 52 HD23 -0.17 -0.02 -0.30 -0.04 0.89 0.36 2k2cA1 ASP 53 H -0.10 0.21 0.13 -0.55 8.40 8.08 2k2cA1 ASP 53 HA -0.05 0.21 0.83 -0.75 4.63 4.86 2k2cA1 ASP 53 HB2 0.01 0.11 -0.03 -0.04 2.71 2.77 2k2cA1 ASP 53 HB3 0.02 -0.00 0.10 -0.04 2.70 2.78 2k2cA1 ARG 54 H -0.07 0.21 0.14 -0.55 8.46 8.19 2k2cA1 ARG 54 HA -0.20 0.09 0.30 -0.75 4.34 3.77 2k2cA1 ARG 54 HB2 -0.28 0.49 0.21 -0.04 1.90 2.27 2k2cA1 ARG 54 HB3 -0.18 -0.11 0.11 -0.04 1.80 1.58 2k2cA1 ARG 54 HG2 -0.13 -0.13 0.12 -0.04 1.67 1.49 2k2cA1 ARG 54 HG3 -0.60 0.07 -0.06 -0.04 1.67 1.04 2k2cA1 ARG 54 HD2 -0.24 0.07 0.06 -0.04 3.22 3.06 2k2cA1 ARG 54 HD3 -0.13 -0.06 0.05 -0.04 3.22 3.04 2k2cA1 PHE 55 H 0.06 -0.15 -0.44 -0.55 8.34 7.25 2k2cA1 PHE 55 HA 0.10 0.37 0.81 -0.75 4.62 5.15 2k2cA1 PHE 55 HB2 -0.00 -0.10 0.01 -0.04 3.15 3.01 2k2cA1 PHE 55 HB3 0.03 0.03 0.07 -0.04 3.06 3.15 2k2cA1 PHE 55 HD2 0.03 -0.05 0.03 -0.04 7.28 7.25 2k2cA1 PHE 55 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.28 2k2cA1 PHE 55 HZ 0.01 0.03 -0.06 -0.04 7.32 7.27 2k2cA1 LYS 56 H 0.00 -0.00 -0.09 -0.55 8.42 7.77 2k2cA1 LYS 56 HA 0.01 0.12 0.49 -0.75 4.32 4.17 2k2cA1 LYS 56 HB2 -0.05 -0.03 0.20 -0.04 1.87 1.95 2k2cA1 LYS 56 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 2k2cA1 LYS 56 HG2 0.04 -0.11 0.04 -0.04 1.46 1.38 2k2cA1 LYS 56 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 2k2cA1 LYS 56 HD2 0.04 0.06 -0.08 -0.04 1.69 1.67 2k2cA1 LYS 56 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2k2cA1 LYS 56 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2k2cA1 LYS 56 HE3 0.01 0.02 0.04 -0.04 2.99 3.01 2k2cA1 VAL 57 H -0.22 0.18 -0.00 -0.55 8.24 7.65 2k2cA1 VAL 57 HA -0.13 0.01 0.59 -0.75 4.13 3.85 2k2cA1 VAL 57 HB -0.18 0.10 -0.02 -0.04 2.12 1.98 2k2cA1 VAL 57 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.63 2k2cA1 VAL 57 HG23 -0.43 0.02 -0.05 -0.04 0.95 0.44 2k2cA1 LYS 58 H -0.06 0.05 0.32 -0.55 8.42 8.18 2k2cA1 LYS 58 HA 0.10 0.22 0.85 -0.75 4.32 4.74 2k2cA1 LYS 58 HB2 0.04 0.13 -0.01 -0.04 1.87 1.98 2k2cA1 LYS 58 HB3 0.05 -0.06 0.14 -0.04 1.79 1.89 2k2cA1 LYS 58 HG2 0.11 -0.01 0.00 -0.04 1.46 1.53 2k2cA1 LYS 58 HG3 0.20 -0.08 -0.13 -0.04 1.46 1.40 2k2cA1 LYS 58 HD2 0.10 -0.06 0.04 -0.04 1.69 1.73 2k2cA1 LYS 58 HD3 0.18 0.02 0.16 -0.04 1.68 1.99 2k2cA1 LYS 58 HE2 0.09 0.13 0.02 -0.04 2.99 3.20 2k2cA1 LYS 58 HE3 0.07 -0.03 0.02 -0.04 2.99 3.00 2k2cA1 GLU 59 H 0.03 0.04 0.29 -0.55 8.60 8.41 2k2cA1 GLU 59 HA 0.11 0.01 0.98 -0.75 4.29 4.63 2k2cA1 GLU 59 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 2k2cA1 GLU 59 HB3 -0.03 0.21 0.17 -0.04 1.99 2.30 2k2cA1 GLU 59 HG2 -0.10 -0.03 -0.08 -0.04 2.34 2.09 2k2cA1 GLU 59 HG3 0.07 -0.07 -0.09 -0.04 2.34 2.21 2k2cA1 VAL 60 H 0.05 0.73 0.26 -0.55 8.24 8.72 2k2cA1 VAL 60 HA -0.01 0.04 0.70 -0.75 4.13 4.11 2k2cA1 VAL 60 HB -0.06 0.04 0.01 -0.04 2.12 2.07 2k2cA1 VAL 60 HG13 0.19 -0.02 -0.28 -0.04 0.97 0.82 2k2cA1 VAL 60 HG23 0.21 0.00 -0.30 -0.04 0.95 0.82 2k2cA1 GLN 61 H -0.09 0.42 0.24 -0.55 8.47 8.49 2k2cA1 GLN 61 HA -0.04 0.31 0.89 -0.75 4.36 4.76 2k2cA1 GLN 61 HB2 -0.05 0.08 -0.21 -0.04 2.15 1.93 2k2cA1 GLN 61 HB3 -0.05 0.02 -0.11 -0.04 2.02 1.84 2k2cA1 GLN 61 HG2 -0.07 0.06 -0.15 -0.04 2.40 2.20 2k2cA1 GLN 61 HG3 -0.09 -0.08 -0.05 -0.04 2.39 2.12 2k2cA1 GLN 61 HE21 -0.05 0.09 -0.16 -0.04 6.97 6.81 2k2cA1 GLN 61 HE22 -0.05 0.00 -0.27 -0.04 7.69 7.33 2k2cA1 CYS 62 H -0.03 0.45 -0.01 -0.55 8.50 8.37 2k2cA1 CYS 62 HA -0.28 0.34 0.94 -0.75 4.58 4.82 2k2cA1 CYS 62 HB2 0.39 0.02 0.03 -0.04 2.97 3.38 2k2cA1 CYS 62 HB3 0.10 -0.00 0.14 -0.04 2.97 3.17 2k2cA1 ILE 63 H -0.09 0.52 -0.07 -0.55 8.25 8.06 2k2cA1 ILE 63 HA -0.03 0.07 0.19 -0.75 4.18 3.65 2k2cA1 ILE 63 HB -0.00 0.01 0.05 -0.04 1.89 1.90 2k2cA1 ILE 63 HG12 -0.06 -0.02 -0.30 -0.04 1.49 1.08 2k2cA1 ILE 63 HG13 -0.08 -0.01 -0.58 -0.04 1.21 0.50 2k2cA1 ILE 63 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.86 2k2cA1 ILE 63 HD13 -0.01 0.04 -0.02 -0.04 0.88 0.84 2k2cA1 ASN 64 H 0.04 0.09 -0.36 -0.55 8.53 7.75 2k2cA1 ASN 64 HA 0.02 0.22 0.66 -0.75 4.76 4.91 2k2cA1 ASN 64 HB2 0.05 0.00 0.07 -0.04 2.88 2.96 2k2cA1 ASN 64 HB3 0.07 -0.06 0.15 -0.04 2.79 2.91 2k2cA1 ASN 64 HD21 0.04 -0.08 0.12 -0.04 7.03 7.08 2k2cA1 ASN 64 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 2k2cA1 CYS 65 H 0.01 0.45 -0.39 -0.55 8.50 8.03 2k2cA1 CYS 65 HA 0.01 0.06 0.20 -0.75 4.58 4.10 2k2cA1 CYS 65 HB2 0.01 -0.00 0.09 -0.04 2.97 3.03 2k2cA1 CYS 65 HB3 0.02 0.14 0.12 -0.04 2.97 3.21 2k2cA1 GLU 66 H 0.01 0.45 0.00 -0.55 8.60 8.51 2k2cA1 GLU 66 HA -0.02 0.05 0.20 -0.75 4.29 3.77 2k2cA1 GLU 66 HB2 -0.01 0.24 0.26 -0.04 2.09 2.53 2k2cA1 GLU 66 HB3 -0.02 -0.05 0.17 -0.04 1.99 2.05 2k2cA1 GLU 66 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.23 2k2cA1 GLU 66 HG3 -0.01 -0.02 -0.25 -0.04 2.34 2.01 2k2cA1 LYS 67 H 0.01 0.04 -0.16 -0.55 8.42 7.76 2k2cA1 LYS 67 HA -0.00 0.08 0.38 -0.75 4.32 4.03 2k2cA1 LYS 67 HB2 0.02 0.04 0.04 -0.04 1.87 1.93 2k2cA1 LYS 67 HB3 0.04 -0.11 0.08 -0.04 1.79 1.77 2k2cA1 LYS 67 HG2 0.00 0.07 0.03 -0.04 1.46 1.52 2k2cA1 LYS 67 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.39 2k2cA1 LYS 67 HD2 0.04 -0.20 -0.13 -0.04 1.69 1.36 2k2cA1 LYS 67 HD3 0.02 0.15 -0.60 -0.04 1.68 1.20 2k2cA1 LYS 67 HE2 -0.00 0.11 0.02 -0.04 2.99 3.07 2k2cA1 LYS 67 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 2k2cA1 ILE 68 H -0.01 0.14 0.24 -0.55 8.25 8.06 2k2cA1 ILE 68 HA -0.03 0.11 0.74 -0.75 4.18 4.25 2k2cA1 ILE 68 HB -0.04 -0.04 0.14 -0.04 1.89 1.91 2k2cA1 ILE 68 HG12 -0.03 0.07 0.10 -0.04 1.49 1.60 2k2cA1 ILE 68 HG13 -0.03 0.01 0.03 -0.04 1.21 1.18 2k2cA1 ILE 68 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.71 2k2cA1 ILE 68 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 2k2cA1 GLN 69 H -0.03 0.66 0.41 -0.55 8.47 8.96 2k2cA1 GLN 69 HA -0.12 0.07 0.66 -0.75 4.36 4.21 2k2cA1 GLN 69 HB2 0.05 -0.05 0.14 -0.04 2.15 2.24 2k2cA1 GLN 69 HB3 0.03 -0.02 -0.19 -0.04 2.02 1.80 2k2cA1 GLN 69 HG2 0.10 0.06 -0.12 -0.04 2.40 2.40 2k2cA1 GLN 69 HG3 0.15 0.18 -0.20 -0.04 2.39 2.47 2k2cA1 GLN 69 HE21 0.12 0.15 -0.07 -0.04 6.97 7.13 2k2cA1 GLN 69 HE22 -0.01 0.18 -0.18 -0.04 7.69 7.63 2k2cA1 HIS 70 H -0.05 0.09 0.14 -0.55 8.41 8.05 2k2cA1 HIS 70 HA 0.08 0.09 0.80 -0.75 4.63 4.84 2k2cA1 HIS 70 HB2 0.04 -0.02 0.02 -0.04 3.26 3.27 2k2cA1 HIS 70 HB3 0.07 0.09 0.11 -0.04 3.20 3.43 2k2cA1 HIS 70 HD2 0.04 0.03 -0.04 -0.04 6.97 6.96 2k2cA1 HIS 70 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2k2cA1 ALA 71 H 0.26 0.53 0.28 -0.55 8.40 8.92 2k2cA1 ALA 71 HA 0.39 -0.01 0.20 -0.75 4.34 4.16 2k2cA1 ALA 71 HB3 0.42 0.01 -0.03 -0.04 1.41 1.77 2k2cA1 GLN 72 H 0.13 0.27 0.22 -0.55 8.47 8.54 2k2cA1 GLN 72 HA -0.23 0.11 0.65 -0.75 4.36 4.14 2k2cA1 GLN 72 HB2 -0.02 0.05 -0.21 -0.04 2.15 1.93 2k2cA1 GLN 72 HB3 -0.06 0.08 -0.02 -0.04 2.02 1.98 2k2cA1 GLN 72 HG2 -0.26 -0.24 0.07 -0.04 2.40 1.93 2k2cA1 GLN 72 HG3 -0.17 -0.00 0.09 -0.04 2.39 2.27 2k2cA1 GLN 72 HE21 -0.16 0.41 0.11 -0.04 6.97 7.29 2k2cA1 GLN 72 HE22 -0.08 -0.06 0.03 -0.04 7.69 7.55 2k2cA1 GLN 73 H -0.45 0.14 0.08 -0.55 8.47 7.71 2k2cA1 GLN 73 HA -0.60 0.10 0.44 -0.75 4.36 3.54 2k2cA1 GLN 73 HB2 -0.54 -0.02 0.00 -0.04 2.15 1.55 2k2cA1 GLN 73 HB3 -0.49 0.01 0.04 -0.04 2.02 1.54 2k2cA1 GLN 73 HG2 -0.32 0.05 -0.10 -0.04 2.40 1.98 2k2cA1 GLN 73 HG3 -0.24 -0.03 -0.12 -0.04 2.39 1.96 2k2cA1 GLN 73 HE21 0.21 0.11 -0.43 -0.04 6.97 6.82 2k2cA1 GLN 73 HE22 0.26 0.01 -0.99 -0.04 7.69 6.93 2k2cA1 THR 74 H -0.47 0.08 -0.11 -0.55 8.28 7.23 2k2cA1 THR 74 HA -0.89 0.38 0.89 -0.75 4.39 4.01 2k2cA1 THR 74 HB -0.28 -0.04 -0.15 -0.04 4.32 3.81 2k2cA1 THR 74 HG23 -0.21 0.04 -0.53 -0.04 1.22 0.48 2k2cA1 CYS 75 H -0.64 0.62 0.09 -0.55 8.50 8.02 2k2cA1 CYS 75 HA -0.02 0.13 0.64 -0.75 4.58 4.58 2k2cA1 CYS 75 HB2 0.27 0.15 0.12 -0.04 2.97 3.47 2k2cA1 CYS 75 HB3 0.01 -0.23 0.21 -0.04 2.97 2.91 2k2cA1 GLU 76 H -0.07 0.34 0.07 -0.55 8.60 8.39 2k2cA1 GLU 76 HA -0.07 0.09 0.34 -0.75 4.29 3.89 2k2cA1 GLU 76 HB2 -0.04 0.05 0.04 -0.04 2.09 2.11 2k2cA1 GLU 76 HB3 -0.06 0.04 0.09 -0.04 1.99 2.02 2k2cA1 GLU 76 HG2 -0.01 0.05 -0.16 -0.04 2.34 2.17 2k2cA1 GLU 76 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 2k2cA1 GLU 77 H -0.01 -0.03 -0.40 -0.55 8.60 7.62 2k2cA1 GLU 77 HA -0.01 0.14 0.40 -0.75 4.29 4.07 2k2cA1 GLU 77 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 2k2cA1 GLU 77 HB3 0.02 -0.10 0.08 -0.04 1.99 1.94 2k2cA1 GLU 77 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2k2cA1 GLU 77 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2k2cA1 CYS 78 H 0.00 -0.00 -0.05 -0.55 8.50 7.90 2k2cA1 CYS 78 HA -0.00 0.26 0.79 -0.75 4.58 4.87 2k2cA1 CYS 78 HB2 0.01 0.04 0.15 -0.04 2.97 3.12 2k2cA1 CYS 78 HB3 0.01 -0.03 -0.03 -0.04 2.97 2.89 2k2cA1 SER 79 H -0.04 0.34 -0.20 -0.55 8.46 8.02 2k2cA1 SER 79 HA -0.08 0.06 0.16 -0.75 4.49 3.88 2k2cA1 SER 79 HB2 -0.02 0.14 -0.16 -0.04 3.95 3.87 2k2cA1 SER 79 HB3 -0.04 -0.05 0.09 -0.04 3.93 3.89 2k2cA1 THR 80 H -0.03 0.01 -0.26 -0.55 8.28 7.45 2k2cA1 THR 80 HA 0.02 0.12 0.43 -0.75 4.39 4.21 2k2cA1 THR 80 HB 0.21 -0.15 0.15 -0.04 4.32 4.49 2k2cA1 THR 80 HG23 0.24 -0.01 -0.11 -0.04 1.22 1.30 2k2cA1 LEU 81 H -0.02 0.25 0.24 -0.55 8.37 8.29 2k2cA1 LEU 81 HA -0.20 0.11 0.72 -0.75 4.35 4.22 2k2cA1 LEU 81 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 2k2cA1 LEU 81 HB3 0.01 -0.03 0.16 -0.04 1.64 1.74 2k2cA1 LEU 81 HG 0.03 -0.04 -0.19 -0.04 1.64 1.40 2k2cA1 LEU 81 HD13 -0.08 0.02 0.02 -0.04 0.93 0.85 2k2cA1 LEU 81 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 2k2cA1 PHE 82 H -0.21 0.68 0.31 -0.55 8.34 8.57 2k2cA1 PHE 82 HA 0.04 -0.12 0.34 -0.75 4.62 4.13 2k2cA1 PHE 82 HB2 0.01 0.08 0.05 -0.04 3.15 3.25 2k2cA1 PHE 82 HB3 0.13 -0.06 -0.07 -0.04 3.06 3.02 2k2cA1 PHE 82 HD2 -0.06 0.03 -0.20 -0.04 7.28 7.01 2k2cA1 PHE 82 HE2 -0.03 -0.06 -0.15 -0.04 7.38 7.10 2k2cA1 PHE 82 HZ -0.02 -0.07 -0.27 -0.04 7.32 6.91 2k2cA1 GLY 83 H 0.13 0.26 -0.14 -0.55 8.43 8.13 2k2cA1 GLY 83 HA2 0.15 0.06 0.18 -0.51 4.01 3.89 2k2cA1 GLY 83 HA3 0.22 0.07 0.03 -0.51 4.01 3.82 2k2cA1 GLU 84 H 0.16 0.07 -0.06 -0.55 8.60 8.23 2k2cA1 GLU 84 HA 0.11 0.17 0.70 -0.75 4.29 4.52 2k2cA1 GLU 84 HB2 0.15 -0.37 0.34 -0.04 2.09 2.16 2k2cA1 GLU 84 HB3 0.11 0.08 0.12 -0.04 1.99 2.27 2k2cA1 GLU 84 HG2 0.08 0.10 0.03 -0.04 2.34 2.51 2k2cA1 GLU 84 HG3 0.10 -0.03 0.07 -0.04 2.34 2.44 2k2cA1 TYR 85 H 0.27 0.34 0.19 -0.55 8.29 8.54 2k2cA1 TYR 85 HA 0.06 0.12 0.62 -0.75 4.56 4.60 2k2cA1 TYR 85 HB2 0.06 -0.14 -0.05 -0.04 3.06 2.89 2k2cA1 TYR 85 HB3 0.08 0.03 -0.14 -0.04 2.98 2.92 2k2cA1 TYR 85 HD2 0.03 -0.01 -0.26 -0.04 7.15 6.87 2k2cA1 TYR 85 HE2 0.01 0.04 -0.14 -0.04 6.85 6.71 2k2cA1 TYR 86 H -0.48 0.22 0.16 -0.55 8.29 7.64 2k2cA1 TYR 86 HA 0.45 0.23 0.72 -0.75 4.56 5.21 2k2cA1 TYR 86 HB2 0.11 -0.03 -0.05 -0.04 3.06 3.04 2k2cA1 TYR 86 HB3 0.03 0.05 -0.13 -0.04 2.98 2.89 2k2cA1 TYR 86 HD2 -0.04 0.04 -0.16 -0.04 7.15 6.94 2k2cA1 TYR 86 HE2 -0.08 0.03 -0.01 -0.04 6.85 6.75 2k2cA1 CYS 87 H 0.51 0.34 0.01 -0.55 8.50 8.81 2k2cA1 CYS 87 HA 0.02 0.03 0.46 -0.75 4.58 4.33 2k2cA1 CYS 87 HB2 0.12 0.18 -0.17 -0.04 2.97 3.06 2k2cA1 CYS 87 HB3 0.07 -0.00 -0.02 -0.04 2.97 2.98 2k2cA1 ASP 88 H 0.02 0.17 0.11 -0.55 8.40 8.16 2k2cA1 ASP 88 HA -0.08 0.14 0.27 -0.75 4.63 4.22 2k2cA1 ASP 88 HB2 0.08 0.01 0.07 -0.04 2.71 2.83 2k2cA1 ASP 88 HB3 -0.02 -0.04 0.13 -0.04 2.70 2.73 2k2cA1 ILE 89 H -0.10 0.01 0.03 -0.55 8.25 7.63 2k2cA1 ILE 89 HA -0.02 0.15 0.37 -0.75 4.18 3.93 2k2cA1 ILE 89 HB 0.02 -0.08 0.09 -0.04 1.89 1.88 2k2cA1 ILE 89 HG12 0.05 0.07 0.05 -0.04 1.49 1.61 2k2cA1 ILE 89 HG13 -0.03 -0.14 0.10 -0.04 1.21 1.10 2k2cA1 ILE 89 HG23 0.27 0.04 -0.03 -0.04 0.93 1.16 2k2cA1 ILE 89 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 2k2cA1 CYS 90 H -0.12 -0.07 -0.28 -0.55 8.50 7.48 2k2cA1 CYS 90 HA -0.37 0.14 0.49 -0.75 4.58 4.10 2k2cA1 CYS 90 HB2 -0.08 -0.03 -0.04 -0.04 2.97 2.77 2k2cA1 CYS 90 HB3 -0.12 0.04 0.05 -0.04 2.97 2.89 2k2cA1 HIS 91 H -0.35 -0.01 -0.57 -0.55 8.41 6.93 2k2cA1 HIS 91 HA -0.41 0.00 0.24 -0.75 4.63 3.70 2k2cA1 HIS 91 HB2 -0.26 0.23 -0.05 -0.04 3.26 3.14 2k2cA1 HIS 91 HB3 -0.25 -0.17 0.11 -0.04 3.20 2.85 2k2cA1 HIS 91 HD2 -0.01 -0.18 -0.16 -0.04 6.97 6.57 2k2cA1 HIS 91 HE1 0.04 -0.11 0.06 -0.04 7.75 7.70 2k2cA1 LEU 92 H -0.38 0.35 -0.11 -0.55 8.37 7.68 2k2cA1 LEU 92 HA -0.39 0.16 0.74 -0.75 4.35 4.10 2k2cA1 LEU 92 HB2 -0.17 -0.04 -0.10 -0.04 1.64 1.30 2k2cA1 LEU 92 HB3 -0.22 0.12 -0.21 -0.04 1.64 1.29 2k2cA1 LEU 92 HG -0.04 -0.05 -0.08 -0.04 1.64 1.42 2k2cA1 LEU 92 HD13 0.07 -0.02 -0.36 -0.04 0.93 0.58 2k2cA1 LEU 92 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.63 2k2cA1 PHE 93 H -0.18 0.27 -0.09 -0.55 8.34 7.79 2k2cA1 PHE 93 HA 0.17 0.25 0.58 -0.75 4.62 4.87 2k2cA1 PHE 93 HB2 0.16 -0.02 -0.00 -0.04 3.15 3.25 2k2cA1 PHE 93 HB3 0.22 0.01 -0.07 -0.04 3.06 3.17 2k2cA1 PHE 93 HD2 0.16 -0.03 -0.07 -0.04 7.28 7.30 2k2cA1 PHE 93 HE2 0.10 -0.12 -0.33 -0.04 7.38 6.99 2k2cA1 PHE 93 HZ 0.04 0.10 -0.42 -0.04 7.32 7.00 2k2cA1 ASP 94 H 0.28 0.50 0.06 -0.55 8.40 8.70 2k2cA1 ASP 94 HA 0.18 0.29 0.65 -0.75 4.63 5.00 2k2cA1 ASP 94 HB2 0.18 -0.09 0.11 -0.04 2.71 2.87 2k2cA1 ASP 94 HB3 0.18 0.08 -0.21 -0.04 2.70 2.70 2k2cA1 LYS 95 H 0.13 0.40 0.28 -0.55 8.42 8.67 2k2cA1 LYS 95 HA 0.12 -0.16 0.64 -0.75 4.32 4.16 2k2cA1 LYS 95 HB2 0.07 -0.01 0.12 -0.04 1.87 2.00 2k2cA1 LYS 95 HB3 0.07 0.08 -0.03 -0.04 1.79 1.88 2k2cA1 LYS 95 HG2 0.08 -0.02 0.08 -0.04 1.46 1.57 2k2cA1 LYS 95 HG3 0.09 0.21 0.20 -0.04 1.46 1.91 2k2cA1 LYS 95 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 2k2cA1 LYS 95 HD3 0.05 -0.02 0.06 -0.04 1.68 1.73 2k2cA1 LYS 95 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 2k2cA1 LYS 95 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 2k2cA1 ASP 96 H 0.13 0.14 0.23 -0.55 8.40 8.34 2k2cA1 ASP 96 HA 0.07 0.08 0.67 -0.75 4.63 4.70 2k2cA1 ASP 96 HB2 0.28 0.04 0.04 -0.04 2.71 3.03 2k2cA1 ASP 96 HB3 0.14 0.04 0.19 -0.04 2.70 3.03 2k2cA1 LYS 97 H 0.00 0.22 0.05 -0.55 8.42 8.14 2k2cA1 LYS 97 HA 0.04 0.23 0.77 -0.75 4.32 4.61 2k2cA1 LYS 97 HB2 0.00 -0.03 0.14 -0.04 1.87 1.95 2k2cA1 LYS 97 HB3 0.02 0.05 0.13 -0.04 1.79 1.95 2k2cA1 LYS 97 HG2 0.03 0.06 -0.10 -0.04 1.46 1.42 2k2cA1 LYS 97 HG3 0.04 -0.02 -0.42 -0.04 1.46 1.02 2k2cA1 LYS 97 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2k2cA1 LYS 97 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2k2cA1 LYS 97 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2k2cA1 LYS 97 HE3 0.04 -0.07 0.01 -0.04 2.99 2.93 2k2cA1 LYS 98 H 0.06 0.22 -0.31 -0.55 8.42 7.83 2k2cA1 LYS 98 HA 0.08 0.08 0.25 -0.75 4.32 3.97 2k2cA1 LYS 98 HB2 0.07 0.20 -0.13 -0.04 1.87 1.97 2k2cA1 LYS 98 HB3 0.08 -0.16 0.24 -0.04 1.79 1.91 2k2cA1 LYS 98 HG2 0.05 -0.02 -0.20 -0.04 1.46 1.25 2k2cA1 LYS 98 HG3 0.06 0.02 -0.03 -0.04 1.46 1.46 2k2cA1 LYS 98 HD2 0.05 -0.03 0.05 -0.04 1.69 1.72 2k2cA1 LYS 98 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 2k2cA1 LYS 98 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2k2cA1 LYS 98 HE3 0.04 0.02 -0.01 -0.04 2.99 3.01 2k2cA1 GLN 99 H -0.01 -0.16 -0.40 -0.55 8.47 7.36 2k2cA1 GLN 99 HA 0.03 0.29 0.38 -0.75 4.36 4.31 2k2cA1 GLN 99 HB2 -0.29 0.11 -0.25 -0.04 2.15 1.68 2k2cA1 GLN 99 HB3 -0.16 -0.08 -0.12 -0.04 2.02 1.62 2k2cA1 GLN 99 HG2 -0.34 -0.19 -0.05 -0.04 2.40 1.79 2k2cA1 GLN 99 HG3 -1.09 0.05 -0.35 -0.04 2.39 0.96 2k2cA1 GLN 99 HE21 -0.13 0.02 -0.04 -0.04 6.97 6.78 2k2cA1 GLN 99 HE22 -0.10 0.02 -0.21 -0.04 7.69 7.36 2k2cA1 TYR 100 H -0.18 0.29 0.22 -0.55 8.29 8.07 2k2cA1 TYR 100 HA 0.14 0.09 0.72 -0.75 4.56 4.76 2k2cA1 TYR 100 HB2 0.07 0.01 -0.04 -0.04 3.06 3.06 2k2cA1 TYR 100 HB3 0.05 0.09 -0.14 -0.04 2.98 2.94 2k2cA1 TYR 100 HD2 0.01 0.10 -0.05 -0.04 7.15 7.17 2k2cA1 TYR 100 HE2 0.01 -0.04 -0.15 -0.04 6.85 6.63 2k2cA1 HIS 101 H 0.33 0.17 0.05 -0.55 8.41 8.41 2k2cA1 HIS 101 HA -0.06 0.24 0.71 -0.75 4.63 4.76 2k2cA1 HIS 101 HB2 0.14 -0.04 -0.04 -0.04 3.26 3.28 2k2cA1 HIS 101 HB3 0.09 -0.01 0.10 -0.04 3.20 3.33 2k2cA1 HIS 101 HD2 0.02 -0.07 -0.27 -0.04 6.97 6.61 2k2cA1 HIS 101 HE1 0.02 0.23 -0.24 -0.04 7.75 7.73 2k2cA1 CYS 102 H -0.33 0.52 0.23 -0.55 8.50 8.36 2k2cA1 CYS 102 HA 0.05 0.05 0.58 -0.75 4.58 4.51 2k2cA1 CYS 102 HB2 -0.06 0.10 0.04 -0.04 2.97 3.01 2k2cA1 CYS 102 HB3 -0.18 0.04 0.10 -0.04 2.97 2.89 2k2cA1 GLU 103 H -0.04 0.15 0.15 -0.55 8.60 8.32 2k2cA1 GLU 103 HA -0.01 0.15 0.25 -0.75 4.29 3.93 2k2cA1 GLU 103 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.09 2k2cA1 GLU 103 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 2k2cA1 GLU 103 HG2 0.09 0.05 0.00 -0.04 2.34 2.44 2k2cA1 GLU 103 HG3 0.05 -0.00 0.11 -0.04 2.34 2.45 2k2cA1 ASN 104 H -0.19 0.01 -0.03 -0.55 8.53 7.77 2k2cA1 ASN 104 HA -0.06 0.18 0.42 -0.75 4.76 4.54 2k2cA1 ASN 104 HB2 -0.21 -0.00 0.06 -0.04 2.88 2.69 2k2cA1 ASN 104 HB3 -0.58 -0.05 0.01 -0.04 2.79 2.13 2k2cA1 ASN 104 HD21 -0.01 0.05 0.10 -0.04 7.03 7.12 2k2cA1 ASN 104 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 2k2cA1 CYS 105 H -0.13 -0.07 -0.23 -0.55 8.50 7.52 2k2cA1 CYS 105 HA 0.00 0.22 0.57 -0.75 4.58 4.61 2k2cA1 CYS 105 HB2 -0.10 -0.04 -0.03 -0.04 2.97 2.76 2k2cA1 CYS 105 HB3 -0.06 0.04 0.00 -0.04 2.97 2.91 2k2cA1 GLY 106 H -0.15 0.09 -0.56 -0.55 8.43 7.27 2k2cA1 GLY 106 HA2 -0.05 0.07 0.22 -0.51 4.01 3.74 2k2cA1 GLY 106 HA3 0.01 0.06 0.15 -0.51 4.01 3.72 2k2cA1 ILE 107 H -0.28 0.11 -0.33 -0.55 8.25 7.20 2k2cA1 ILE 107 HA -0.00 0.09 0.72 -0.75 4.18 4.23 2k2cA1 ILE 107 HB -0.07 0.04 0.02 -0.04 1.89 1.84 2k2cA1 ILE 107 HG12 -0.08 0.16 -0.24 -0.04 1.49 1.29 2k2cA1 ILE 107 HG13 -0.17 -0.10 -0.34 -0.04 1.21 0.56 2k2cA1 ILE 107 HG23 0.05 0.03 -0.19 -0.04 0.93 0.78 2k2cA1 ILE 107 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.65 2k2cA1 CYS 108 H 0.00 0.21 0.13 -0.55 8.50 8.30 2k2cA1 CYS 108 HA -0.28 0.31 0.63 -0.75 4.58 4.49 2k2cA1 CYS 108 HB2 -0.25 -0.04 -0.26 -0.04 2.97 2.37 2k2cA1 CYS 108 HB3 0.04 -0.03 -0.42 -0.04 2.97 2.52 2k2cA1 ARG 109 H -0.31 0.34 0.12 -0.55 8.46 8.06 2k2cA1 ARG 109 HA -0.12 0.07 0.39 -0.75 4.34 3.93 2k2cA1 ARG 109 HB2 -0.14 0.09 -0.24 -0.04 1.90 1.57 2k2cA1 ARG 109 HB3 -0.22 0.03 -0.13 -0.04 1.80 1.43 2k2cA1 ARG 109 HG2 -0.06 -0.05 0.09 -0.04 1.67 1.62 2k2cA1 ARG 109 HG3 -0.09 0.01 -0.02 -0.04 1.67 1.53 2k2cA1 ARG 109 HD2 -0.17 0.02 -0.12 -0.04 3.22 2.91 2k2cA1 ARG 109 HD3 -0.14 0.05 -0.10 -0.04 3.22 3.00 2k2cA1 ILE 110 H -0.10 0.15 0.07 -0.55 8.25 7.82 2k2cA1 ILE 110 HA -0.10 -0.08 0.38 -0.75 4.18 3.63 2k2cA1 ILE 110 HB -0.08 0.02 0.19 -0.04 1.89 1.99 2k2cA1 ILE 110 HG12 -0.04 -0.05 0.12 -0.04 1.49 1.48 2k2cA1 ILE 110 HG13 -0.05 0.08 0.09 -0.04 1.21 1.29 2k2cA1 ILE 110 HG23 -0.02 0.02 -0.01 -0.04 0.93 0.88 2k2cA1 ILE 110 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.82 2k2cA1 GLY 111 H -0.05 0.07 -0.01 -0.55 8.43 7.90 2k2cA1 GLY 111 HA2 -0.20 0.12 0.67 -0.51 4.01 4.09 2k2cA1 GLY 111 HA3 -0.30 0.03 0.15 -0.51 4.01 3.38 2k2cA1 PRO 112 HA 0.14 0.20 0.64 -0.51 4.44 4.91 2k2cA1 PRO 112 HB2 0.12 -0.11 0.10 -0.04 2.28 2.36 2k2cA1 PRO 112 HB3 0.11 0.07 0.12 -0.04 2.02 2.28 2k2cA1 PRO 112 HG2 0.28 -0.04 0.14 -0.04 2.03 2.36 2k2cA1 PRO 112 HG3 0.15 0.08 0.07 -0.04 2.03 2.30 2k2cA1 PRO 112 HD2 0.42 0.13 0.16 -0.04 3.68 4.34 2k2cA1 PRO 112 HD3 0.14 0.17 0.05 -0.04 3.65 3.97 2k2cA1 LYS 113 H 0.07 0.38 0.35 -0.55 8.42 8.66 2k2cA1 LYS 113 HA -0.13 0.25 0.52 -0.75 4.32 4.21 2k2cA1 LYS 113 HB2 -0.30 0.04 0.12 -0.04 1.87 1.69 2k2cA1 LYS 113 HB3 -0.54 0.03 0.14 -0.04 1.79 1.38 2k2cA1 LYS 113 HG2 -0.03 -0.06 -0.06 -0.04 1.46 1.27 2k2cA1 LYS 113 HG3 -0.07 0.00 -0.01 -0.04 1.46 1.34 2k2cA1 LYS 113 HD2 0.04 0.03 0.23 -0.04 1.69 1.95 2k2cA1 LYS 113 HD3 0.03 -0.04 0.05 -0.04 1.68 1.67 2k2cA1 LYS 113 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 2k2cA1 LYS 113 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2k2cA1 GLU 114 H 0.04 0.02 -0.21 -0.55 8.60 7.91 2k2cA1 GLU 114 HA 0.01 0.13 0.53 -0.75 4.29 4.20 2k2cA1 GLU 114 HB2 0.02 0.04 0.02 -0.04 2.09 2.12 2k2cA1 GLU 114 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2k2cA1 GLU 114 HG2 0.06 -0.08 -0.05 -0.04 2.34 2.23 2k2cA1 GLU 114 HG3 0.03 0.05 -0.04 -0.04 2.34 2.34 2k2cA1 ASP 115 H 0.09 0.22 -0.34 -0.55 8.40 7.83 2k2cA1 ASP 115 HA -0.05 0.09 0.80 -0.75 4.63 4.71 2k2cA1 ASP 115 HB2 0.03 0.14 0.10 -0.04 2.71 2.94 2k2cA1 ASP 115 HB3 -0.26 -0.10 0.09 -0.04 2.70 2.40 2k2cA1 PHE 116 H 0.19 0.22 0.01 -0.55 8.34 8.20 2k2cA1 PHE 116 HA 0.06 0.32 0.79 -0.75 4.62 5.04 2k2cA1 PHE 116 HB2 0.19 0.01 -0.23 -0.04 3.15 3.08 2k2cA1 PHE 116 HB3 0.21 -0.02 -0.24 -0.04 3.06 2.96 2k2cA1 PHE 116 HD2 0.04 0.10 -0.29 -0.04 7.28 7.09 2k2cA1 PHE 116 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 2k2cA1 PHE 116 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.26 2k2cA1 PHE 117 H -0.04 0.56 0.23 -0.55 8.34 8.54 2k2cA1 PHE 117 HA 0.05 0.14 0.75 -0.75 4.62 4.81 2k2cA1 PHE 117 HB2 0.04 -0.00 0.01 -0.04 3.15 3.16 2k2cA1 PHE 117 HB3 0.01 0.08 -0.14 -0.04 3.06 2.97 2k2cA1 PHE 117 HD2 0.01 0.09 -0.39 -0.04 7.28 6.95 2k2cA1 PHE 117 HE2 -0.01 0.09 -0.35 -0.04 7.38 7.07 2k2cA1 PHE 117 HZ -0.02 -0.18 -0.39 -0.04 7.32 6.69 2k2cA1 HIS 118 H 0.30 0.16 0.10 -0.55 8.41 8.43 2k2cA1 HIS 118 HA -0.01 0.20 0.92 -0.75 4.63 4.99 2k2cA1 HIS 118 HB2 0.12 -0.05 0.02 -0.04 3.26 3.32 2k2cA1 HIS 118 HB3 0.11 -0.01 0.10 -0.04 3.20 3.36 2k2cA1 HIS 118 HD2 0.07 -0.05 -0.30 -0.04 6.97 6.65 2k2cA1 HIS 118 HE1 -0.00 0.03 -0.37 -0.04 7.75 7.36 2k2cA1 CYS 119 H -0.38 0.41 0.20 -0.55 8.50 8.19 2k2cA1 CYS 119 HA 0.23 0.08 0.55 -0.75 4.58 4.68 2k2cA1 CYS 119 HB2 -0.04 -0.06 -0.01 -0.04 2.97 2.82 2k2cA1 CYS 119 HB3 -0.09 -0.06 0.03 -0.04 2.97 2.81 2k2cA1 LEU 120 H 0.13 0.17 0.14 -0.55 8.37 8.26 2k2cA1 LEU 120 HA 0.17 -0.06 0.36 -0.75 4.35 4.07 2k2cA1 LEU 120 HB2 0.14 0.04 0.10 -0.04 1.64 1.89 2k2cA1 LEU 120 HB3 0.09 0.04 0.12 -0.04 1.64 1.86 2k2cA1 LEU 120 HG 0.08 0.01 0.01 -0.04 1.64 1.70 2k2cA1 LEU 120 HD13 0.06 0.02 -0.18 -0.04 0.93 0.79 2k2cA1 LEU 120 HD23 0.12 -0.06 0.04 -0.04 0.89 0.95 2k2cA1 LYS 121 H 0.11 0.03 0.17 -0.55 8.42 8.17 2k2cA1 LYS 121 HA 0.05 -0.05 0.38 -0.75 4.32 3.95 2k2cA1 LYS 121 HB2 0.04 -0.08 0.01 -0.04 1.87 1.81 2k2cA1 LYS 121 HB3 0.04 0.19 0.39 -0.04 1.79 2.37 2k2cA1 LYS 121 HG2 0.03 -0.02 0.07 -0.04 1.46 1.49 2k2cA1 LYS 121 HG3 0.02 0.16 0.08 -0.04 1.46 1.68 2k2cA1 LYS 121 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 2k2cA1 LYS 121 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 2k2cA1 LYS 121 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2k2cA1 LYS 121 HE3 0.02 0.09 -0.01 -0.04 2.99 3.05 2k2cA1 CYS 122 H 0.03 -0.07 0.10 -0.55 8.50 8.02 2k2cA1 CYS 122 HA -0.04 0.15 0.49 -0.75 4.58 4.42 2k2cA1 CYS 122 HB2 -0.02 0.13 -0.83 -0.04 2.97 2.21 2k2cA1 CYS 122 HB3 -0.15 -0.05 -0.14 -0.04 2.97 2.60 2k2cA1 ASN 123 H -0.00 0.13 0.18 -0.55 8.53 8.28 2k2cA1 ASN 123 HA 0.26 -0.04 0.23 -0.75 4.76 4.45 2k2cA1 ASN 123 HB2 0.01 0.22 -0.04 -0.04 2.88 3.04 2k2cA1 ASN 123 HB3 0.05 0.05 0.14 -0.04 2.79 3.00 2k2cA1 ASN 123 HD21 0.02 0.07 -0.00 -0.04 7.03 7.08 2k2cA1 ASN 123 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 2k2cA1 LEU 124 H -0.26 0.14 -0.16 -0.55 8.37 7.54 2k2cA1 LEU 124 HA -0.04 0.19 0.76 -0.75 4.35 4.50 2k2cA1 LEU 124 HB2 -0.18 -0.04 -0.14 -0.04 1.64 1.24 2k2cA1 LEU 124 HB3 -0.10 -0.01 -0.06 -0.04 1.64 1.42 2k2cA1 LEU 124 HG -0.10 0.23 -0.36 -0.04 1.64 1.37 2k2cA1 LEU 124 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 2k2cA1 LEU 124 HD23 -0.05 0.03 -0.08 -0.04 0.89 0.75 2k2cA1 CYS 125 H -0.03 0.23 0.09 -0.55 8.50 8.24 2k2cA1 CYS 125 HA -0.11 0.21 1.02 -0.75 4.58 4.94 2k2cA1 CYS 125 HB2 0.02 -0.03 0.04 -0.04 2.97 2.96 2k2cA1 CYS 125 HB3 0.16 0.04 -0.11 -0.04 2.97 3.02 2k2cA1 LEU 126 H -0.45 0.44 0.24 -0.55 8.37 8.05 2k2cA1 LEU 126 HA 0.06 0.18 0.77 -0.75 4.35 4.61 2k2cA1 LEU 126 HB2 -0.33 0.00 -0.04 -0.04 1.64 1.23 2k2cA1 LEU 126 HB3 -0.05 -0.09 0.11 -0.04 1.64 1.57 2k2cA1 LEU 126 HG 0.26 0.03 -0.11 -0.04 1.64 1.78 2k2cA1 LEU 126 HD13 0.06 0.05 -0.11 -0.04 0.93 0.89 2k2cA1 LEU 126 HD23 -0.05 -0.04 -0.35 -0.04 0.89 0.41 2k2cA1 ALA 127 H -0.10 0.08 0.19 -0.55 8.40 8.02 2k2cA1 ALA 127 HA -0.41 0.51 0.65 -0.75 4.34 4.33 2k2cA1 ALA 127 HB3 -0.21 -0.01 0.15 -0.04 1.41 1.30 2k2cA1 MET 128 H -0.05 0.44 0.31 -0.55 8.47 8.63 2k2cA1 MET 128 HA 0.14 0.07 0.35 -0.75 4.52 4.32 2k2cA1 MET 128 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.17 2k2cA1 MET 128 HB3 -0.04 0.02 0.06 -0.04 2.03 2.03 2k2cA1 MET 128 HG2 0.04 0.10 -0.06 -0.04 2.63 2.67 2k2cA1 MET 128 HG3 -0.00 0.17 0.05 -0.04 2.56 2.74 2k2cA1 MET 128 HE3 0.09 -0.01 -0.36 -0.04 2.10 1.78 2k2cA1 ASN 129 H -0.02 0.05 -0.16 -0.55 8.53 7.85 2k2cA1 ASN 129 HA -0.02 0.16 0.54 -0.75 4.76 4.69 2k2cA1 ASN 129 HB2 -0.03 0.01 0.08 -0.04 2.88 2.90 2k2cA1 ASN 129 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.70 2k2cA1 ASN 129 HD21 -0.02 -0.00 0.04 -0.04 7.03 7.01 2k2cA1 ASN 129 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 2k2cA1 LEU 130 H 0.02 0.06 -0.32 -0.55 8.37 7.58 2k2cA1 LEU 130 HA -0.02 0.12 0.48 -0.75 4.35 4.19 2k2cA1 LEU 130 HB2 -0.00 -0.09 0.14 -0.04 1.64 1.65 2k2cA1 LEU 130 HB3 0.06 0.12 0.12 -0.04 1.64 1.90 2k2cA1 LEU 130 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 2k2cA1 LEU 130 HD13 -0.24 -0.03 -0.09 -0.04 0.93 0.52 2k2cA1 LEU 130 HD23 -0.01 0.03 0.05 -0.04 0.89 0.92 2k2cA1 GLN 131 H 0.18 0.30 -0.19 -0.55 8.47 8.21 2k2cA1 GLN 131 HA -0.08 0.05 0.21 -0.75 4.36 3.79 2k2cA1 GLN 131 HB2 -0.03 0.15 -0.11 -0.04 2.15 2.12 2k2cA1 GLN 131 HB3 -0.07 -0.04 0.11 -0.04 2.02 1.97 2k2cA1 GLN 131 HG2 -0.08 0.07 0.02 -0.04 2.40 2.37 2k2cA1 GLN 131 HG3 -0.03 0.06 -0.43 -0.04 2.39 1.95 2k2cA1 GLN 131 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.85 2k2cA1 GLN 131 HE22 -0.05 -0.04 -0.00 -0.04 7.69 7.56 2k2cA1 GLY 132 H 0.20 -0.02 -0.63 -0.55 8.43 7.43 2k2cA1 GLY 132 HA2 -0.03 -0.05 0.11 -0.51 4.01 3.54 2k2cA1 GLY 132 HA3 0.16 0.12 0.56 -0.51 4.01 4.33 2k2cA1 ARG 133 H -0.19 0.34 -0.20 -0.55 8.46 7.86 2k2cA1 ARG 133 HA -0.11 0.07 0.46 -0.75 4.34 4.01 2k2cA1 ARG 133 HB2 -0.06 -0.04 0.08 -0.04 1.90 1.83 2k2cA1 ARG 133 HB3 -0.07 0.11 0.12 -0.04 1.80 1.92 2k2cA1 ARG 133 HG2 -0.11 0.06 0.24 -0.04 1.67 1.82 2k2cA1 ARG 133 HG3 -0.10 -0.08 0.18 -0.04 1.67 1.63 2k2cA1 ARG 133 HD2 -0.03 -0.04 0.05 -0.04 3.22 3.15 2k2cA1 ARG 133 HD3 -0.04 0.10 0.09 -0.04 3.22 3.34 2k2cA1 HIS 134 H -0.04 0.37 0.31 -0.55 8.41 8.50 2k2cA1 HIS 134 HA 0.01 0.11 0.65 -0.75 4.63 4.64 2k2cA1 HIS 134 HB2 0.01 0.03 -0.20 -0.04 3.26 3.06 2k2cA1 HIS 134 HB3 0.00 0.00 -0.16 -0.04 3.20 3.00 2k2cA1 HIS 134 HD2 -0.00 0.04 -0.07 -0.04 6.97 6.90 2k2cA1 HIS 134 HE1 -0.05 -0.08 -0.18 -0.04 7.75 7.39 2k2cA1 LYS 135 H 0.11 0.18 0.05 -0.55 8.42 8.21 2k2cA1 LYS 135 HA 0.05 0.17 0.67 -0.75 4.32 4.46 2k2cA1 LYS 135 HB2 0.03 0.05 0.14 -0.04 1.87 2.06 2k2cA1 LYS 135 HB3 0.03 0.01 0.23 -0.04 1.79 2.02 2k2cA1 LYS 135 HG2 0.02 -0.15 -0.03 -0.04 1.46 1.25 2k2cA1 LYS 135 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 2k2cA1 LYS 135 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 2k2cA1 LYS 135 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2k2cA1 LYS 135 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 2k2cA1 LYS 135 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2k2cA1 CYS 136 H 0.06 0.27 -0.20 -0.55 8.50 8.09 2k2cA1 CYS 136 HA 0.01 0.09 0.39 -0.75 4.58 4.31 2k2cA1 CYS 136 HB2 0.05 -0.02 0.12 -0.04 2.97 3.08 2k2cA1 CYS 136 HB3 0.05 0.33 0.23 -0.04 2.97 3.53 2k2cA1 ILE 137 H 0.01 0.24 -0.83 -0.55 8.25 7.12 2k2cA1 ILE 137 HA 0.01 0.20 0.49 -0.75 4.18 4.13 2k2cA1 ILE 137 HB 0.01 0.01 -0.03 -0.04 1.89 1.84 2k2cA1 ILE 137 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 2k2cA1 ILE 137 HG13 0.01 0.06 -0.11 -0.04 1.21 1.13 2k2cA1 ILE 137 HG23 0.01 0.00 0.01 -0.04 0.93 0.90 2k2cA1 ILE 137 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.63