============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 75 1.040 -2.284 -7.642 9.230 -99.200 -91.000 TRP6 75 1.020 -0.224 -8.734 8.868 -99.200 -91.000 TRP 76 1.040 -9.452 -7.910 7.154 -99.200 -91.000 TRP6 76 1.020 -9.934 -10.025 6.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k02A12 MET 1 HA -0.01 -0.09 0.21 -0.75 4.52 3.88 2k02A12 MET 1 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 2k02A12 MET 1 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 2k02A12 MET 1 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 2k02A12 MET 1 HB3 -0.02 -0.03 -0.09 -0.04 2.03 1.85 2k02A12 MET 1 HG3 -0.01 -0.00 0.01 -0.04 2.56 2.51 2k02A12 ALA 2 H -0.02 0.12 0.06 -0.55 8.40 8.02 2k02A12 ALA 2 HA -0.02 0.14 0.79 -0.75 4.34 4.50 2k02A12 ALA 2 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 2k02A12 SER 3 H -0.03 0.26 0.17 -0.55 8.46 8.31 2k02A12 SER 3 HA -0.04 0.19 0.70 -0.75 4.49 4.59 2k02A12 SER 3 HB2 -0.03 0.01 0.10 -0.04 3.95 3.98 2k02A12 SER 3 HB3 -0.04 -0.11 0.11 -0.04 3.93 3.85 2k02A12 LEU 4 H -0.06 0.24 0.17 -0.55 8.37 8.17 2k02A12 LEU 4 HA -0.09 0.08 0.43 -0.75 4.35 4.01 2k02A12 LEU 4 HB2 -0.16 0.04 0.09 -0.04 1.64 1.57 2k02A12 LEU 4 HG -0.08 -0.12 0.12 -0.04 1.64 1.52 2k02A12 LEU 4 HD13 -0.13 0.02 -0.23 -0.04 0.93 0.55 2k02A12 LEU 4 HD23 -0.09 0.03 0.04 -0.04 0.89 0.82 2k02A12 LEU 4 HB3 -0.10 0.05 0.18 -0.04 1.64 1.73 2k02A12 MET 5 H -0.06 0.08 -0.26 -0.55 8.47 7.68 2k02A12 MET 5 HA -0.08 0.10 0.33 -0.75 4.52 4.12 2k02A12 MET 5 HB2 -0.04 0.07 0.01 -0.04 2.15 2.16 2k02A12 MET 5 HG2 -0.04 -0.13 -0.03 -0.04 2.63 2.39 2k02A12 MET 5 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.00 2k02A12 MET 5 HB3 -0.05 0.03 0.07 -0.04 2.03 2.05 2k02A12 MET 5 HG3 -0.04 0.06 -0.15 -0.04 2.56 2.40 2k02A12 GLU 6 H -0.05 0.22 -0.45 -0.55 8.60 7.77 2k02A12 GLU 6 HA -0.03 0.10 0.38 -0.75 4.29 3.99 2k02A12 GLU 6 HB2 -0.03 0.08 0.13 -0.04 2.09 2.23 2k02A12 GLU 6 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 2k02A12 GLU 6 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 2k02A12 GLU 6 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.24 2k02A12 VAL 7 H -0.06 0.21 -0.06 -0.55 8.24 7.78 2k02A12 VAL 7 HA -0.03 0.05 0.34 -0.75 4.13 3.73 2k02A12 VAL 7 HB -0.06 0.03 0.06 -0.04 2.12 2.11 2k02A12 VAL 7 HG13 -0.12 0.01 -0.05 -0.04 0.97 0.77 2k02A12 VAL 7 HG23 -0.05 -0.02 -0.07 -0.04 0.95 0.77 2k02A12 ARG 8 H -0.10 0.50 -0.48 -0.55 8.46 7.82 2k02A12 ARG 8 HA -0.28 -0.01 0.29 -0.75 4.34 3.59 2k02A12 ARG 8 HB2 -0.20 -0.00 -0.04 -0.04 1.90 1.62 2k02A12 ARG 8 HG2 -0.06 0.04 -0.31 -0.04 1.67 1.29 2k02A12 ARG 8 HD2 -0.07 0.03 -0.05 -0.04 3.22 3.09 2k02A12 ARG 8 HB3 -0.10 0.13 0.18 -0.04 1.80 1.97 2k02A12 ARG 8 HG3 -0.21 -0.02 -0.06 -0.04 1.67 1.34 2k02A12 ARG 8 HD3 -0.12 -0.06 -0.07 -0.04 3.22 2.94 2k02A12 ASP 9 H -0.03 0.54 -0.05 -0.55 8.40 8.31 2k02A12 ASP 9 HA 0.03 0.04 0.40 -0.75 4.63 4.35 2k02A12 ASP 9 HB2 -0.00 0.01 0.13 -0.04 2.71 2.80 2k02A12 ASP 9 HB3 -0.00 0.07 0.14 -0.04 2.70 2.87 2k02A12 MET 10 H 0.01 0.46 -0.16 -0.55 8.47 8.22 2k02A12 MET 10 HA 0.02 0.04 0.29 -0.75 4.52 4.12 2k02A12 MET 10 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 2k02A12 MET 10 HG2 -0.01 0.29 0.03 -0.04 2.63 2.91 2k02A12 MET 10 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 2k02A12 MET 10 HB3 0.00 -0.03 -0.05 -0.04 2.03 1.92 2k02A12 MET 10 HG3 -0.01 -0.08 -0.09 -0.04 2.56 2.34 2k02A12 LEU 11 H 0.10 0.61 -0.16 -0.55 8.37 8.37 2k02A12 LEU 11 HA 0.08 -0.00 0.46 -0.75 4.35 4.13 2k02A12 LEU 11 HB2 0.50 0.15 0.06 -0.04 1.64 2.30 2k02A12 LEU 11 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 2k02A12 LEU 11 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2k02A12 LEU 11 HD23 0.16 -0.02 -0.20 -0.04 0.89 0.79 2k02A12 LEU 11 HB3 0.33 0.07 0.02 -0.04 1.64 2.02 2k02A12 ALA 12 H 0.18 0.34 -0.40 -0.55 8.40 7.98 2k02A12 ALA 12 HA 0.27 -0.04 0.37 -0.75 4.34 4.19 2k02A12 ALA 12 HB3 0.11 0.06 0.11 -0.04 1.41 1.65 2k02A12 LEU 13 H 0.07 0.49 -0.35 -0.55 8.37 8.02 2k02A12 LEU 13 HA 0.03 0.15 0.78 -0.75 4.35 4.56 2k02A12 LEU 13 HB2 0.03 0.07 0.07 -0.04 1.64 1.77 2k02A12 LEU 13 HG 0.02 -0.01 -0.02 -0.04 1.64 1.60 2k02A12 LEU 13 HD13 0.04 0.08 -0.32 -0.04 0.93 0.69 2k02A12 LEU 13 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2k02A12 LEU 13 HB3 0.02 -0.04 0.19 -0.04 1.64 1.76 2k02A12 GLN 14 H 0.04 0.43 -0.58 -0.55 8.47 7.81 2k02A12 GLN 14 HA 0.01 0.15 0.92 -0.75 4.36 4.68 2k02A12 GLN 14 HB2 0.02 0.17 -0.06 -0.04 2.15 2.24 2k02A12 GLN 14 HG2 0.00 -0.08 -0.11 -0.04 2.40 2.17 2k02A12 GLN 14 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2k02A12 GLN 14 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2k02A12 GLN 14 HB3 0.02 -0.13 0.15 -0.04 2.02 2.03 2k02A12 GLN 14 HG3 0.01 -0.02 -0.27 -0.04 2.39 2.08 2k02A12 GLY 15 H -0.01 0.37 0.19 -0.55 8.43 8.43 2k02A12 GLY 15 HA2 -0.10 0.02 0.30 -0.51 4.01 3.72 2k02A12 GLY 15 HA3 -0.03 0.12 0.88 -0.51 4.01 4.47 2k02A12 ARG 16 H 0.02 0.16 0.14 -0.55 8.46 8.24 2k02A12 ARG 16 HA 0.13 0.07 0.75 -0.75 4.34 4.54 2k02A12 ARG 16 HB2 0.17 0.01 0.19 -0.04 1.90 2.22 2k02A12 ARG 16 HG2 0.02 0.02 0.05 -0.04 1.67 1.71 2k02A12 ARG 16 HD2 -0.04 -0.15 0.05 -0.04 3.22 3.04 2k02A12 ARG 16 HB3 0.42 0.01 0.03 -0.04 1.80 2.22 2k02A12 ARG 16 HG3 0.04 -0.03 0.10 -0.04 1.67 1.74 2k02A12 ARG 16 HD3 0.01 0.03 0.13 -0.04 3.22 3.35 2k02A12 MET 17 H -0.03 0.65 0.48 -0.55 8.47 9.03 2k02A12 MET 17 HA -0.85 0.04 0.47 -0.75 4.52 3.43 2k02A12 MET 17 HB2 -0.12 0.07 -0.39 -0.04 2.15 1.67 2k02A12 MET 17 HG2 -0.19 -0.12 0.14 -0.04 2.63 2.42 2k02A12 MET 17 HE3 -0.09 -0.02 -0.07 -0.04 2.10 1.88 2k02A12 MET 17 HB3 -0.28 -0.09 -0.02 -0.04 2.03 1.60 2k02A12 MET 17 HG3 -0.03 0.34 0.14 -0.04 2.56 2.96 2k02A12 GLU 18 H -0.82 0.25 0.22 -0.55 8.60 7.70 2k02A12 GLU 18 HA -0.51 0.09 0.99 -0.75 4.29 4.11 2k02A12 GLU 18 HB2 -0.16 0.14 0.21 -0.04 2.09 2.25 2k02A12 GLU 18 HG2 -0.58 0.05 0.10 -0.04 2.34 1.88 2k02A12 GLU 18 HB3 -0.95 0.08 -0.03 -0.04 1.99 1.05 2k02A12 GLU 18 HG3 -0.17 -0.33 -0.03 -0.04 2.34 1.77 2k02A12 ALA 19 H -0.12 0.25 0.20 -0.55 8.40 8.19 2k02A12 ALA 19 HA -0.09 0.10 0.41 -0.75 4.34 4.02 2k02A12 ALA 19 HB3 -0.06 0.04 0.08 -0.04 1.41 1.43 2k02A12 LYS 20 H -0.07 0.10 -0.34 -0.55 8.42 7.56 2k02A12 LYS 20 HA -0.01 0.09 0.34 -0.75 4.32 3.99 2k02A12 LYS 20 HB2 0.03 0.04 0.04 -0.04 1.87 1.94 2k02A12 LYS 20 HG2 0.03 0.02 -0.31 -0.04 1.46 1.16 2k02A12 LYS 20 HD2 0.07 0.03 -0.08 -0.04 1.69 1.67 2k02A12 LYS 20 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 2k02A12 LYS 20 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2k02A12 LYS 20 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 2k02A12 LYS 20 HD3 0.10 -0.00 -0.08 -0.04 1.68 1.65 2k02A12 LYS 20 HE3 0.06 0.05 -0.09 -0.04 2.99 2.97 2k02A12 GLN 21 H -0.07 0.20 -0.20 -0.55 8.47 7.85 2k02A12 GLN 21 HA -0.01 0.08 0.38 -0.75 4.36 4.06 2k02A12 GLN 21 HB2 -0.07 0.02 0.14 -0.04 2.15 2.20 2k02A12 GLN 21 HG2 -0.06 -0.08 0.10 -0.04 2.40 2.31 2k02A12 GLN 21 HE21 0.11 0.01 0.01 -0.04 6.97 7.06 2k02A12 GLN 21 HE22 0.08 0.02 -0.01 -0.04 7.69 7.74 2k02A12 GLN 21 HB3 -0.02 0.06 0.02 -0.04 2.02 2.04 2k02A12 GLN 21 HG3 -0.04 0.04 0.07 -0.04 2.39 2.42 2k02A12 LEU 22 H -0.06 0.17 -0.13 -0.55 8.37 7.80 2k02A12 LEU 22 HA -0.02 0.06 0.37 -0.75 4.35 4.00 2k02A12 LEU 22 HB2 -0.04 0.04 0.04 -0.04 1.64 1.63 2k02A12 LEU 22 HG -0.06 -0.02 0.05 -0.04 1.64 1.57 2k02A12 LEU 22 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2k02A12 LEU 22 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2k02A12 LEU 22 HB3 -0.03 0.03 0.01 -0.04 1.64 1.62 2k02A12 SER 23 H -0.03 0.47 -0.45 -0.55 8.46 7.91 2k02A12 SER 23 HA -0.02 0.04 0.27 -0.75 4.49 4.03 2k02A12 SER 23 HB2 -0.02 -0.07 -0.04 -0.04 3.95 3.78 2k02A12 SER 23 HB3 -0.01 0.15 0.19 -0.04 3.93 4.22 2k02A12 ALA 24 H -0.01 0.50 -0.02 -0.55 8.40 8.33 2k02A12 ALA 24 HA -0.00 0.03 0.58 -0.75 4.34 4.20 2k02A12 ALA 24 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2k02A12 ARG 25 H -0.01 0.46 -0.10 -0.55 8.46 8.26 2k02A12 ARG 25 HA -0.00 0.04 0.44 -0.75 4.34 4.07 2k02A12 ARG 25 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 2k02A12 ARG 25 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.56 2k02A12 ARG 25 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2k02A12 ARG 25 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 2k02A12 ARG 25 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.67 2k02A12 ARG 25 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.08 2k02A12 LEU 26 H -0.01 0.29 -0.52 -0.55 8.37 7.58 2k02A12 LEU 26 HA -0.01 0.14 0.85 -0.75 4.35 4.58 2k02A12 LEU 26 HB2 -0.02 0.10 0.00 -0.04 1.64 1.69 2k02A12 LEU 26 HG -0.01 -0.05 -0.15 -0.04 1.64 1.39 2k02A12 LEU 26 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.80 2k02A12 LEU 26 HD23 -0.01 0.06 -0.10 -0.04 0.89 0.80 2k02A12 LEU 26 HB3 -0.01 -0.05 0.14 -0.04 1.64 1.68 2k02A12 GLN 27 H -0.01 0.06 -0.42 -0.55 8.47 7.56 2k02A12 GLN 27 HA -0.00 -0.09 0.47 -0.75 4.36 3.97 2k02A12 GLN 27 HB2 -0.01 0.18 0.03 -0.04 2.15 2.31 2k02A12 GLN 27 HG2 -0.00 0.02 -0.28 -0.04 2.40 2.10 2k02A12 GLN 27 HE21 -0.00 -0.13 0.11 -0.04 6.97 6.92 2k02A12 GLN 27 HE22 -0.00 0.35 0.10 -0.04 7.69 8.10 2k02A12 GLN 27 HB3 -0.00 -0.09 0.04 -0.04 2.02 1.92 2k02A12 GLN 27 HG3 -0.00 -0.05 -0.06 -0.04 2.39 2.23 2k02A12 THR 28 H -0.01 0.15 0.10 -0.55 8.28 7.98 2k02A12 THR 28 HA -0.01 0.11 0.57 -0.75 4.39 4.30 2k02A12 THR 28 HB -0.01 -0.14 -0.03 -0.04 4.32 4.09 2k02A12 THR 28 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.12 2k02A12 PRO 29 HA -0.00 0.04 0.42 -0.51 4.44 4.39 2k02A12 PRO 29 HB2 -0.01 -0.18 0.01 -0.04 2.28 2.06 2k02A12 PRO 29 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 2k02A12 PRO 29 HD2 -0.01 0.15 0.26 -0.04 3.68 4.04 2k02A12 PRO 29 HB3 -0.00 0.10 0.15 -0.04 2.02 2.23 2k02A12 PRO 29 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2k02A12 PRO 29 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 2k02A12 GLN 30 H 0.00 0.16 0.25 -0.55 8.47 8.33 2k02A12 GLN 30 HA 0.00 0.12 0.61 -0.75 4.36 4.33 2k02A12 GLN 30 HB2 0.01 0.03 0.19 -0.04 2.15 2.34 2k02A12 GLN 30 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 2k02A12 GLN 30 HE21 0.01 0.02 0.05 -0.04 6.97 7.00 2k02A12 GLN 30 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2k02A12 GLN 30 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 2k02A12 GLN 30 HG3 0.01 0.03 0.09 -0.04 2.39 2.47 2k02A12 PRO 31 HA 0.01 -0.05 0.43 -0.51 4.44 4.32 2k02A12 PRO 31 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.24 2k02A12 PRO 31 HG2 0.00 0.14 0.12 -0.04 2.03 2.25 2k02A12 PRO 31 HD2 -0.00 0.02 0.14 -0.04 3.68 3.79 2k02A12 PRO 31 HB3 0.00 0.04 -0.04 -0.04 2.02 1.99 2k02A12 PRO 31 HG3 0.00 0.27 0.09 -0.04 2.03 2.35 2k02A12 PRO 31 HD3 0.00 0.08 0.31 -0.04 3.65 4.01 2k02A12 LEU 32 H -0.00 0.13 -0.49 -0.55 8.37 7.46 2k02A12 LEU 32 HA -0.01 0.08 0.39 -0.75 4.35 4.06 2k02A12 LEU 32 HB2 -0.01 0.01 0.04 -0.04 1.64 1.63 2k02A12 LEU 32 HG -0.02 0.06 0.00 -0.04 1.64 1.64 2k02A12 LEU 32 HD13 -0.03 0.01 -0.23 -0.04 0.93 0.64 2k02A12 LEU 32 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.83 2k02A12 LEU 32 HB3 -0.01 0.17 -0.01 -0.04 1.64 1.74 2k02A12 ILE 33 H -0.01 0.34 -0.28 -0.55 8.25 7.76 2k02A12 ILE 33 HA -0.02 0.00 0.35 -0.75 4.18 3.75 2k02A12 ILE 33 HB 0.01 0.27 0.34 -0.04 1.89 2.46 2k02A12 ILE 33 HG12 -0.01 0.29 0.30 -0.04 1.49 2.03 2k02A12 ILE 33 HG23 -0.00 -0.07 -0.03 -0.04 0.93 0.78 2k02A12 ILE 33 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.68 2k02A12 ILE 33 HG13 -0.00 -0.06 0.06 -0.04 1.21 1.16 2k02A12 ASP 34 H 0.01 0.54 -0.13 -0.55 8.40 8.27 2k02A12 ASP 34 HA 0.02 -0.13 0.34 -0.75 4.63 4.11 2k02A12 ASP 34 HB2 0.02 -0.03 -0.19 -0.04 2.71 2.47 2k02A12 ASP 34 HB3 0.01 0.21 0.01 -0.04 2.70 2.89 2k02A12 ALA 35 H -0.01 0.34 -0.43 -0.55 8.40 7.76 2k02A12 ALA 35 HA -0.01 0.04 0.51 -0.75 4.34 4.12 2k02A12 ALA 35 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2k02A12 MET 36 H -0.03 0.47 -0.13 -0.55 8.47 8.23 2k02A12 MET 36 HA -0.07 0.01 0.45 -0.75 4.52 4.16 2k02A12 MET 36 HB2 -0.05 0.07 0.01 -0.04 2.15 2.14 2k02A12 MET 36 HG2 -0.11 -0.03 -0.16 -0.04 2.63 2.28 2k02A12 MET 36 HE3 -0.04 0.04 -0.17 -0.04 2.10 1.89 2k02A12 MET 36 HB3 -0.06 0.04 0.23 -0.04 2.03 2.21 2k02A12 MET 36 HG3 -0.08 -0.07 -0.04 -0.04 2.56 2.33 2k02A12 LEU 37 H -0.05 0.55 0.02 -0.55 8.37 8.33 2k02A12 LEU 37 HA -0.24 0.08 0.48 -0.75 4.35 3.92 2k02A12 LEU 37 HB2 0.02 0.02 -0.00 -0.04 1.64 1.64 2k02A12 LEU 37 HG 0.05 -0.02 -0.11 -0.04 1.64 1.53 2k02A12 LEU 37 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 2k02A12 LEU 37 HD23 -0.03 -0.06 0.04 -0.04 0.89 0.80 2k02A12 LEU 37 HB3 0.04 0.03 -0.13 -0.04 1.64 1.53 2k02A12 GLU 38 H -0.02 0.43 -0.11 -0.55 8.60 8.35 2k02A12 GLU 38 HA 0.01 0.01 0.30 -0.75 4.29 3.86 2k02A12 GLU 38 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 2k02A12 GLU 38 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.23 2k02A12 GLU 38 HB3 -0.01 0.03 0.18 -0.04 1.99 2.15 2k02A12 GLU 38 HG3 -0.00 0.02 -0.24 -0.04 2.34 2.07 2k02A12 ARG 39 H -0.06 0.39 -0.53 -0.55 8.46 7.71 2k02A12 ARG 39 HA -0.04 0.05 0.45 -0.75 4.34 4.04 2k02A12 ARG 39 HB2 -0.05 0.07 0.17 -0.04 1.90 2.05 2k02A12 ARG 39 HG2 -0.05 -0.06 -0.01 -0.04 1.67 1.52 2k02A12 ARG 39 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2k02A12 ARG 39 HB3 -0.08 0.06 0.22 -0.04 1.80 1.96 2k02A12 ARG 39 HG3 -0.07 -0.02 -0.25 -0.04 1.67 1.29 2k02A12 ARG 39 HD3 -0.04 -0.01 0.06 -0.04 3.22 3.19 2k02A12 MET 40 H -0.16 0.46 -0.08 -0.55 8.47 8.14 2k02A12 MET 40 HA -0.17 0.03 0.37 -0.75 4.52 4.00 2k02A12 MET 40 HB2 -0.31 -0.03 0.12 -0.04 2.15 1.90 2k02A12 MET 40 HG2 -0.58 0.00 -0.23 -0.04 2.63 1.78 2k02A12 MET 40 HE3 -1.92 -0.01 -0.07 -0.04 2.10 0.07 2k02A12 MET 40 HB3 -0.50 0.05 0.16 -0.04 2.03 1.70 2k02A12 MET 40 HG3 -0.33 -0.02 0.01 -0.04 2.56 2.19 2k02A12 GLU 41 H -0.17 0.68 -0.29 -0.55 8.60 8.27 2k02A12 GLU 41 HA 0.02 -0.07 0.60 -0.75 4.29 4.08 2k02A12 GLU 41 HB2 0.04 -0.00 -0.01 -0.04 2.09 2.07 2k02A12 GLU 41 HG2 0.23 -0.26 0.02 -0.04 2.34 2.29 2k02A12 GLU 41 HB3 0.04 0.11 -0.03 -0.04 1.99 2.06 2k02A12 GLU 41 HG3 0.25 -0.01 -0.22 -0.04 2.34 2.32 2k02A12 ALA 42 H -0.04 0.28 -0.42 -0.55 8.40 7.67 2k02A12 ALA 42 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 2k02A12 ALA 42 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 2k02A12 MET 43 H -0.02 0.23 -0.55 -0.55 8.47 7.58 2k02A12 MET 43 HA 0.00 0.05 0.47 -0.75 4.52 4.28 2k02A12 MET 43 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.11 2k02A12 MET 43 HG2 -0.02 0.22 0.02 -0.04 2.63 2.80 2k02A12 MET 43 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.00 2k02A12 MET 43 HB3 -0.02 -0.03 0.04 -0.04 2.03 1.98 2k02A12 MET 43 HG3 0.02 0.02 -0.37 -0.04 2.56 2.18 2k02A12 GLY 44 H 0.03 0.19 -0.31 -0.55 8.43 7.79 2k02A12 GLY 44 HA2 0.06 0.02 0.22 -0.51 4.01 3.79 2k02A12 GLY 44 HA3 0.04 0.18 0.93 -0.51 4.01 4.65 2k02A12 LYS 45 H 0.12 0.11 0.18 -0.55 8.42 8.27 2k02A12 LYS 45 HA 0.18 0.13 0.50 -0.75 4.32 4.37 2k02A12 LYS 45 HB2 0.47 -0.15 0.17 -0.04 1.87 2.33 2k02A12 LYS 45 HG2 0.02 0.19 0.05 -0.04 1.46 1.68 2k02A12 LYS 45 HD2 0.32 -0.02 -0.04 -0.04 1.69 1.91 2k02A12 LYS 45 HE2 -0.06 0.14 0.00 -0.04 2.99 3.03 2k02A12 LYS 45 HB3 0.77 0.02 0.01 -0.04 1.79 2.55 2k02A12 LYS 45 HG3 -0.19 -0.09 -0.23 -0.04 1.46 0.90 2k02A12 LYS 45 HD3 0.13 0.04 -0.06 -0.04 1.68 1.74 2k02A12 LYS 45 HE3 -0.20 -0.09 -0.06 -0.04 2.99 2.60 2k02A12 VAL 46 H 0.34 0.01 -0.01 -0.55 8.24 8.04 2k02A12 VAL 46 HA 0.08 0.19 0.62 -0.75 4.13 4.26 2k02A12 VAL 46 HB -0.07 0.13 0.31 -0.04 2.12 2.45 2k02A12 VAL 46 HG13 -0.03 -0.05 -0.10 -0.04 0.97 0.74 2k02A12 VAL 46 HG23 0.04 -0.05 -0.15 -0.04 0.95 0.75 2k02A12 VAL 47 H 0.02 0.50 0.35 -0.55 8.24 8.56 2k02A12 VAL 47 HA 0.10 0.16 0.79 -0.75 4.13 4.42 2k02A12 VAL 47 HB 0.02 0.07 -0.17 -0.04 2.12 2.00 2k02A12 VAL 47 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 2k02A12 VAL 47 HG23 0.03 0.01 0.02 -0.04 0.95 0.98 2k02A12 ARG 48 H 0.12 0.28 0.24 -0.55 8.46 8.54 2k02A12 ARG 48 HA 0.28 0.26 0.90 -0.75 4.34 5.03 2k02A12 ARG 48 HB2 0.20 -0.08 -0.00 -0.04 1.90 1.97 2k02A12 ARG 48 HG2 0.13 0.00 -0.16 -0.04 1.67 1.61 2k02A12 ARG 48 HD2 0.10 -0.01 0.10 -0.04 3.22 3.37 2k02A12 ARG 48 HB3 0.37 0.01 -0.02 -0.04 1.80 2.12 2k02A12 ARG 48 HG3 0.18 -0.04 -0.21 -0.04 1.67 1.56 2k02A12 ARG 48 HD3 0.10 -0.06 -0.25 -0.04 3.22 2.97 2k02A12 ILE 49 H 0.24 0.57 0.35 -0.55 8.25 8.86 2k02A12 ILE 49 HA 0.08 0.18 0.87 -0.75 4.18 4.55 2k02A12 ILE 49 HB 0.10 -0.08 0.13 -0.04 1.89 1.99 2k02A12 ILE 49 HG12 0.01 0.12 -0.07 -0.04 1.49 1.51 2k02A12 ILE 49 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 2k02A12 ILE 49 HD13 -0.13 0.00 -0.09 -0.04 0.88 0.63 2k02A12 ILE 49 HG13 0.04 -0.10 -0.60 -0.04 1.21 0.51 2k02A12 SER 50 H 0.07 0.24 0.12 -0.55 8.46 8.34 2k02A12 SER 50 HA 0.09 0.02 0.83 -0.75 4.49 4.68 2k02A12 SER 50 HB2 0.05 0.03 -0.08 -0.04 3.95 3.90 2k02A12 SER 50 HB3 0.06 -0.03 -0.01 -0.04 3.93 3.91 2k02A12 GLU 51 H 0.08 0.59 0.39 -0.55 8.60 9.12 2k02A12 GLU 51 HA 0.04 0.14 0.98 -0.75 4.29 4.69 2k02A12 GLU 51 HB2 0.05 -0.08 -0.03 -0.04 2.09 2.00 2k02A12 GLU 51 HG2 0.04 0.46 0.01 -0.04 2.34 2.80 2k02A12 GLU 51 HB3 0.07 0.03 0.13 -0.04 1.99 2.18 2k02A12 GLU 51 HG3 0.03 -0.08 0.12 -0.04 2.34 2.36 2k02A12 THR 52 H 0.03 0.12 0.19 -0.55 8.28 8.06 2k02A12 THR 52 HA 0.02 0.02 0.68 -0.75 4.39 4.36 2k02A12 THR 52 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 2k02A12 THR 52 HG23 0.02 0.08 0.01 -0.04 1.22 1.29 2k02A12 SER 53 H 0.02 0.09 0.19 -0.55 8.46 8.20 2k02A12 SER 53 HA 0.02 -0.02 0.31 -0.75 4.49 4.04 2k02A12 SER 53 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 2k02A12 SER 53 HB3 0.01 -0.06 0.11 -0.04 3.93 3.95 2k02A12 GLU 54 H 0.02 -0.02 0.11 -0.55 8.60 8.16 2k02A12 GLU 54 HA 0.02 -0.07 0.40 -0.75 4.29 3.89 2k02A12 GLU 54 HB2 0.01 -0.10 -0.12 -0.04 2.09 1.84 2k02A12 GLU 54 HG2 0.01 0.21 -0.09 -0.04 2.34 2.43 2k02A12 GLU 54 HB3 0.01 0.30 0.00 -0.04 1.99 2.27 2k02A12 GLU 54 HG3 0.01 -0.10 0.09 -0.04 2.34 2.30 2k02A12 GLY 55 H 0.02 0.11 0.17 -0.55 8.43 8.18 2k02A12 GLY 55 HA2 0.02 0.22 0.98 -0.51 4.01 4.72 2k02A12 GLY 55 HA3 0.02 -0.06 0.28 -0.51 4.01 3.75 2k02A12 CYS 56 H 0.01 0.10 0.11 -0.55 8.50 8.17 2k02A12 CYS 56 HA 0.00 -0.01 0.31 -0.75 4.58 4.13 2k02A12 CYS 56 HB2 0.01 0.28 0.07 -0.04 2.97 3.29 2k02A12 CYS 56 HB3 0.00 -0.15 0.17 -0.04 2.97 2.96 2k02A12 LEU 57 H 0.00 0.05 0.10 -0.55 8.37 7.97 2k02A12 LEU 57 HA 0.00 -0.06 0.43 -0.75 4.35 3.97 2k02A12 LEU 57 HB2 0.00 0.36 0.09 -0.04 1.64 2.05 2k02A12 LEU 57 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 2k02A12 LEU 57 HD13 0.00 0.07 -0.14 -0.04 0.93 0.82 2k02A12 LEU 57 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2k02A12 LEU 57 HB3 0.00 -0.11 0.06 -0.04 1.64 1.55 2k02A12 SER 58 H -0.00 0.13 0.07 -0.55 8.46 8.12 2k02A12 SER 58 HA 0.00 0.30 0.74 -0.75 4.49 4.78 2k02A12 SER 58 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 2k02A12 SER 58 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.88 2k02A12 GLY 59 H 0.00 0.10 -0.45 -0.55 8.43 7.53 2k02A12 GLY 59 HA2 0.00 0.11 0.45 -0.51 4.01 4.07 2k02A12 GLY 59 HA3 0.00 0.01 0.25 -0.51 4.01 3.76 2k02A12 SER 60 H 0.00 0.11 -0.41 -0.55 8.46 7.61 2k02A12 SER 60 HA 0.00 0.11 0.86 -0.75 4.49 4.71 2k02A12 SER 60 HB2 0.01 0.07 0.01 -0.04 3.95 3.99 2k02A12 SER 60 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 2k02A12 CYS 61 H 0.00 0.13 0.09 -0.55 8.50 8.17 2k02A12 CYS 61 HA 0.00 0.13 0.50 -0.75 4.58 4.46 2k02A12 CYS 61 HB2 0.00 0.01 -0.01 -0.04 2.97 2.93 2k02A12 CYS 61 HB3 0.00 -0.04 0.07 -0.04 2.97 2.96 2k02A12 LYS 62 H 0.00 0.13 0.10 -0.55 8.42 8.10 2k02A12 LYS 62 HA 0.01 0.12 0.66 -0.75 4.32 4.35 2k02A12 LYS 62 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2k02A12 LYS 62 HG2 0.01 -0.00 0.00 -0.04 1.46 1.42 2k02A12 LYS 62 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2k02A12 LYS 62 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 2k02A12 LYS 62 HB3 0.00 -0.01 0.21 -0.04 1.79 1.96 2k02A12 LYS 62 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.25 2k02A12 LYS 62 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2k02A12 LYS 62 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2k02A12 SER 63 H 0.00 0.29 0.04 -0.55 8.46 8.25 2k02A12 SER 63 HA 0.00 0.05 0.51 -0.75 4.49 4.29 2k02A12 SER 63 HB2 0.00 -0.02 -0.08 -0.04 3.95 3.81 2k02A12 SER 63 HB3 0.00 0.00 -0.04 -0.04 3.93 3.86 2k02A12 CYS 64 H 0.00 0.21 0.11 -0.55 8.50 8.27 2k02A12 CYS 64 HA 0.00 0.24 0.97 -0.75 4.58 5.03 2k02A12 CYS 64 HB2 0.00 -0.02 0.00 -0.04 2.97 2.91 2k02A12 CYS 64 HB3 0.00 0.05 0.11 -0.04 2.97 3.09 2k02A12 PRO 65 HA 0.00 0.10 0.46 -0.51 4.44 4.48 2k02A12 PRO 65 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2k02A12 PRO 65 HG2 0.00 -0.05 0.17 -0.04 2.03 2.11 2k02A12 PRO 65 HD2 0.00 0.12 0.29 -0.04 3.68 4.06 2k02A12 PRO 65 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2k02A12 PRO 65 HG3 0.00 0.06 0.11 -0.04 2.03 2.17 2k02A12 PRO 65 HD3 0.00 0.18 0.21 -0.04 3.65 4.00 2k02A12 GLU 66 H 0.00 0.20 0.08 -0.55 8.60 8.34 2k02A12 GLU 66 HA 0.00 0.20 0.48 -0.75 4.29 4.21 2k02A12 GLU 66 HB2 0.00 -0.09 0.10 -0.04 2.09 2.06 2k02A12 GLU 66 HG2 0.00 -0.04 -0.12 -0.04 2.34 2.14 2k02A12 GLU 66 HB3 0.00 0.18 -0.14 -0.04 1.99 1.99 2k02A12 GLU 66 HG3 0.00 -0.10 -0.25 -0.04 2.34 1.95 2k02A12 GLY 67 H 0.00 0.19 0.04 -0.55 8.43 8.12 2k02A12 GLY 67 HA2 0.00 0.18 0.71 -0.51 4.01 4.39 2k02A12 GLY 67 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2k02A12 LYS 68 H 0.00 0.33 -0.29 -0.55 8.42 7.90 2k02A12 LYS 68 HA 0.00 0.18 0.75 -0.75 4.32 4.50 2k02A12 LYS 68 HB2 0.00 -0.00 -0.05 -0.04 1.87 1.78 2k02A12 LYS 68 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 2k02A12 LYS 68 HD2 0.00 0.01 -0.02 -0.04 1.69 1.63 2k02A12 LYS 68 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2k02A12 LYS 68 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2k02A12 LYS 68 HG3 0.00 -0.00 0.06 -0.04 1.46 1.47 2k02A12 LYS 68 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 2k02A12 LYS 68 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2k02A12 ALA 69 H 0.00 0.16 0.10 -0.55 8.40 8.12 2k02A12 ALA 69 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2k02A12 ALA 69 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 2k02A12 ALA 70 H 0.00 0.75 0.11 -0.55 8.40 8.71 2k02A12 ALA 70 HA 0.01 -0.03 0.32 -0.75 4.34 3.89 2k02A12 ALA 70 HB3 0.00 0.06 -0.08 -0.04 1.41 1.35 2k02A12 CYS 71 H 0.01 0.18 0.05 -0.55 8.50 8.19 2k02A12 CYS 71 HA 0.01 0.00 0.53 -0.75 4.58 4.36 2k02A12 CYS 71 HB2 0.01 0.21 -0.13 -0.04 2.97 3.02 2k02A12 CYS 71 HB3 0.01 -0.03 0.00 -0.04 2.97 2.91 2k02A12 ARG 72 H 0.01 0.20 -0.01 -0.55 8.46 8.10 2k02A12 ARG 72 HA 0.02 0.17 0.64 -0.75 4.34 4.42 2k02A12 ARG 72 HB2 0.03 0.04 -0.03 -0.04 1.90 1.90 2k02A12 ARG 72 HG2 0.01 -0.08 -0.12 -0.04 1.67 1.43 2k02A12 ARG 72 HD2 0.01 0.02 -0.09 -0.04 3.22 3.13 2k02A12 ARG 72 HB3 0.02 0.09 -0.13 -0.04 1.80 1.74 2k02A12 ARG 72 HG3 0.02 -0.04 -0.08 -0.04 1.67 1.52 2k02A12 ARG 72 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.06 2k02A12 GLN 73 H 0.04 0.68 0.23 -0.55 8.47 8.88 2k02A12 GLN 73 HA 0.03 -0.01 0.80 -0.75 4.36 4.43 2k02A12 GLN 73 HB2 0.05 -0.05 0.04 -0.04 2.15 2.15 2k02A12 GLN 73 HG2 0.05 0.11 0.00 -0.04 2.40 2.52 2k02A12 GLN 73 HE21 0.04 0.17 -0.21 -0.04 6.97 6.92 2k02A12 GLN 73 HE22 0.03 -0.04 -0.10 -0.04 7.69 7.55 2k02A12 GLN 73 HB3 0.03 0.05 -0.10 -0.04 2.02 1.96 2k02A12 GLN 73 HG3 0.07 -0.00 -0.04 -0.04 2.39 2.38 2k02A12 GLU 74 H 0.06 0.07 0.09 -0.55 8.60 8.27 2k02A12 GLU 74 HA 0.13 0.30 1.30 -0.75 4.29 5.27 2k02A12 GLU 74 HB2 0.14 -0.01 -0.35 -0.04 2.09 1.83 2k02A12 GLU 74 HG2 0.05 -0.09 -0.00 -0.04 2.34 2.26 2k02A12 GLU 74 HB3 0.08 -0.04 -0.07 -0.04 1.99 1.92 2k02A12 GLU 74 HG3 0.11 -0.02 -0.31 -0.04 2.34 2.08 2k02A12 TRP 75 H 0.29 0.71 0.42 -0.55 7.97 8.85 2k02A12 TRP 75 HA 0.10 0.02 1.07 -0.75 4.62 5.06 2k02A12 TRP 75 HB2 0.04 0.00 -0.02 -0.04 3.23 3.21 2k02A12 TRP 75 HD1 0.03 -0.15 -0.84 -0.04 7.22 6.22 2k02A12 TRP 75 HE1 -0.06 -0.09 -0.06 -0.04 10.20 9.95 2k02A12 TRP 75 HE3 0.02 -0.01 -0.09 -0.04 7.59 7.47 2k02A12 TRP 75 HZ2 -0.02 0.07 -0.53 -0.04 7.44 6.92 2k02A12 TRP 75 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.05 2k02A12 TRP 75 HH2 0.00 0.06 -0.08 -0.04 7.19 7.13 2k02A12 TRP 75 HB3 0.04 0.00 0.13 -0.04 3.23 3.36 2k02A12 TRP 76 H -0.22 0.38 0.46 -0.55 7.97 8.04 2k02A12 TRP 76 HA 0.17 0.22 1.20 -0.75 4.62 5.45 2k02A12 TRP 76 HB2 -0.02 -0.13 0.01 -0.04 3.23 3.05 2k02A12 TRP 76 HD1 0.05 0.05 0.05 -0.04 7.22 7.33 2k02A12 TRP 76 HE1 0.03 -0.17 -0.02 -0.04 10.20 9.99 2k02A12 TRP 76 HE3 -0.07 -0.06 -0.09 -0.04 7.59 7.32 2k02A12 TRP 76 HZ2 0.01 0.01 -0.10 -0.04 7.44 7.31 2k02A12 TRP 76 HZ3 -0.03 -0.03 -0.21 -0.04 7.13 6.83 2k02A12 TRP 76 HH2 -0.00 0.05 -0.11 -0.04 7.19 7.09 2k02A12 TRP 76 HB3 -0.11 0.00 0.16 -0.04 3.23 3.24 2k02A12 ALA 77 H -0.18 0.71 0.38 -0.55 8.40 8.76 2k02A12 ALA 77 HA -0.30 0.14 0.86 -0.75 4.34 4.29 2k02A12 ALA 77 HB3 0.10 0.01 -0.06 -0.04 1.41 1.41 2k02A12 LEU 78 H -0.34 0.13 0.05 -0.55 8.37 7.67 2k02A12 LEU 78 HA -0.26 0.15 0.88 -0.75 4.35 4.37 2k02A12 LEU 78 HB2 -0.24 0.01 -0.01 -0.04 1.64 1.36 2k02A12 LEU 78 HG -0.53 -0.00 -0.16 -0.04 1.64 0.91 2k02A12 LEU 78 HD13 -1.34 -0.04 -0.23 -0.04 0.93 -0.73 2k02A12 LEU 78 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.77 2k02A12 LEU 78 HB3 -0.15 0.00 0.08 -0.04 1.64 1.53 2k02A12 ARG 79 H -0.07 0.23 0.05 -0.55 8.46 8.12 2k02A12 ARG 79 HA -0.05 0.25 0.74 -0.75 4.34 4.52 2k02A12 ARG 79 HB2 -0.04 0.02 -0.15 -0.04 1.90 1.69 2k02A12 ARG 79 HG2 -0.02 0.00 0.04 -0.04 1.67 1.65 2k02A12 ARG 79 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 2k02A12 ARG 79 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 2k02A12 ARG 79 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 2k02A12 ARG 79 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16