============================================================================= 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 -0.382 -4.537 7.599 -99.200 -91.000 TRP6 75 1.020 0.699 -4.236 9.675 -99.200 -91.000 TRP 76 1.040 -9.947 -7.247 5.786 -99.200 -91.000 TRP6 76 1.020 -11.107 -8.603 7.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k02A11 MET 1 HA 0.01 -0.06 0.18 -0.75 4.52 3.89 2k02A11 MET 1 HB2 0.00 -0.10 -0.01 -0.04 2.15 2.00 2k02A11 MET 1 HG2 0.00 0.04 0.02 -0.04 2.63 2.65 2k02A11 MET 1 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 2k02A11 MET 1 HB3 0.00 0.02 0.04 -0.04 2.03 2.05 2k02A11 MET 1 HG3 0.00 -0.05 -0.21 -0.04 2.56 2.27 2k02A11 ALA 2 H 0.01 0.11 -0.04 -0.55 8.40 7.93 2k02A11 ALA 2 HA 0.01 0.04 0.54 -0.75 4.34 4.17 2k02A11 ALA 2 HB3 0.01 0.05 -0.06 -0.04 1.41 1.38 2k02A11 SER 3 H 0.00 0.15 0.10 -0.55 8.46 8.17 2k02A11 SER 3 HA 0.01 0.26 0.76 -0.75 4.49 4.76 2k02A11 SER 3 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2k02A11 SER 3 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 2k02A11 LEU 4 H 0.01 0.27 0.16 -0.55 8.37 8.26 2k02A11 LEU 4 HA 0.02 0.06 0.34 -0.75 4.35 4.01 2k02A11 LEU 4 HB2 0.02 0.00 0.05 -0.04 1.64 1.67 2k02A11 LEU 4 HG 0.01 -0.10 0.09 -0.04 1.64 1.59 2k02A11 LEU 4 HD13 -0.02 0.02 -0.26 -0.04 0.93 0.63 2k02A11 LEU 4 HD23 0.05 0.03 0.01 -0.04 0.89 0.94 2k02A11 LEU 4 HB3 0.05 0.14 0.09 -0.04 1.64 1.88 2k02A11 MET 5 H -0.02 0.05 -0.52 -0.55 8.47 7.44 2k02A11 MET 5 HA -0.06 0.10 0.35 -0.75 4.52 4.15 2k02A11 MET 5 HB2 -0.02 -0.01 -0.01 -0.04 2.15 2.07 2k02A11 MET 5 HG2 -0.03 0.05 0.00 -0.04 2.63 2.62 2k02A11 MET 5 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2k02A11 MET 5 HB3 -0.03 0.07 0.00 -0.04 2.03 2.03 2k02A11 MET 5 HG3 -0.02 -0.09 0.01 -0.04 2.56 2.43 2k02A11 GLU 6 H -0.02 0.39 -0.36 -0.55 8.60 8.06 2k02A11 GLU 6 HA -0.03 0.10 0.38 -0.75 4.29 3.99 2k02A11 GLU 6 HB2 -0.01 0.01 0.09 -0.04 2.09 2.15 2k02A11 GLU 6 HG2 -0.01 -0.04 -0.28 -0.04 2.34 1.97 2k02A11 GLU 6 HB3 -0.01 0.00 0.10 -0.04 1.99 2.05 2k02A11 GLU 6 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.29 2k02A11 VAL 7 H -0.03 0.19 -0.09 -0.55 8.24 7.76 2k02A11 VAL 7 HA -0.03 0.06 0.29 -0.75 4.13 3.69 2k02A11 VAL 7 HB -0.05 0.08 0.02 -0.04 2.12 2.13 2k02A11 VAL 7 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 2k02A11 VAL 7 HG23 0.05 -0.00 -0.00 -0.04 0.95 0.95 2k02A11 ARG 8 H -0.14 0.35 -0.52 -0.55 8.46 7.59 2k02A11 ARG 8 HA -0.39 0.01 0.36 -0.75 4.34 3.57 2k02A11 ARG 8 HB2 -0.22 0.02 0.04 -0.04 1.90 1.70 2k02A11 ARG 8 HG2 -0.13 0.04 -0.26 -0.04 1.67 1.27 2k02A11 ARG 8 HD2 -0.11 -0.02 -0.05 -0.04 3.22 3.00 2k02A11 ARG 8 HB3 -0.13 0.10 0.18 -0.04 1.80 1.92 2k02A11 ARG 8 HG3 -0.23 -0.03 -0.04 -0.04 1.67 1.33 2k02A11 ARG 8 HD3 -0.08 -0.02 -0.01 -0.04 3.22 3.06 2k02A11 ASP 9 H -0.09 0.66 0.02 -0.55 8.40 8.44 2k02A11 ASP 9 HA -0.07 0.01 0.37 -0.75 4.63 4.18 2k02A11 ASP 9 HB2 -0.05 0.00 0.14 -0.04 2.71 2.76 2k02A11 ASP 9 HB3 -0.05 0.08 0.17 -0.04 2.70 2.86 2k02A11 MET 10 H -0.06 0.52 -0.18 -0.55 8.47 8.19 2k02A11 MET 10 HA -0.04 0.06 0.30 -0.75 4.52 4.09 2k02A11 MET 10 HB2 -0.04 0.03 -0.01 -0.04 2.15 2.10 2k02A11 MET 10 HG2 -0.03 0.23 0.04 -0.04 2.63 2.83 2k02A11 MET 10 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 2k02A11 MET 10 HB3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 2k02A11 MET 10 HG3 -0.02 -0.08 -0.08 -0.04 2.56 2.34 2k02A11 LEU 11 H -0.11 0.38 -0.58 -0.55 8.37 7.50 2k02A11 LEU 11 HA -0.05 -0.14 0.45 -0.75 4.35 3.86 2k02A11 LEU 11 HB2 -0.25 0.19 0.16 -0.04 1.64 1.69 2k02A11 LEU 11 HG -0.09 -0.00 -0.13 -0.04 1.64 1.37 2k02A11 LEU 11 HD13 0.10 -0.05 0.00 -0.04 0.93 0.94 2k02A11 LEU 11 HD23 -0.79 -0.01 -0.09 -0.04 0.89 -0.04 2k02A11 LEU 11 HB3 -0.26 0.14 0.24 -0.04 1.64 1.72 2k02A11 ALA 12 H -0.12 0.60 0.08 -0.55 8.40 8.42 2k02A11 ALA 12 HA -0.05 0.00 0.35 -0.75 4.34 3.89 2k02A11 ALA 12 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 2k02A11 LEU 13 H -0.05 0.28 -0.71 -0.55 8.37 7.34 2k02A11 LEU 13 HA -0.02 0.10 0.67 -0.75 4.35 4.34 2k02A11 LEU 13 HB2 -0.03 0.02 0.02 -0.04 1.64 1.61 2k02A11 LEU 13 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 2k02A11 LEU 13 HD13 -0.03 -0.05 -0.17 -0.04 0.93 0.65 2k02A11 LEU 13 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2k02A11 LEU 13 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.64 2k02A11 GLN 14 H -0.02 0.43 -0.45 -0.55 8.47 7.88 2k02A11 GLN 14 HA -0.01 0.05 0.69 -0.75 4.36 4.34 2k02A11 GLN 14 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.20 2k02A11 GLN 14 HG2 -0.01 0.01 0.07 -0.04 2.40 2.42 2k02A11 GLN 14 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 2k02A11 GLN 14 HE22 -0.02 -0.09 -0.01 -0.04 7.69 7.53 2k02A11 GLN 14 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 2k02A11 GLN 14 HG3 -0.02 -0.02 -0.58 -0.04 2.39 1.73 2k02A11 GLY 15 H -0.00 0.05 0.23 -0.55 8.43 8.16 2k02A11 GLY 15 HA2 0.04 -0.15 0.42 -0.51 4.01 3.80 2k02A11 GLY 15 HA3 0.03 0.17 0.79 -0.51 4.01 4.50 2k02A11 ARG 16 H 0.14 0.00 0.16 -0.55 8.46 8.21 2k02A11 ARG 16 HA 0.16 -0.01 0.60 -0.75 4.34 4.34 2k02A11 ARG 16 HB2 0.04 0.25 -0.03 -0.04 1.90 2.13 2k02A11 ARG 16 HG2 0.06 0.07 -0.02 -0.04 1.67 1.74 2k02A11 ARG 16 HD2 0.12 -0.15 0.07 -0.04 3.22 3.22 2k02A11 ARG 16 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 2k02A11 ARG 16 HG3 0.10 -0.07 0.12 -0.04 1.67 1.77 2k02A11 ARG 16 HD3 0.06 0.15 -0.25 -0.04 3.22 3.14 2k02A11 MET 17 H 0.17 0.64 0.34 -0.55 8.47 9.08 2k02A11 MET 17 HA -0.03 0.13 0.55 -0.75 4.52 4.42 2k02A11 MET 17 HB2 0.05 -0.06 -0.16 -0.04 2.15 1.94 2k02A11 MET 17 HG2 -0.01 0.07 0.09 -0.04 2.63 2.74 2k02A11 MET 17 HE3 -0.01 -0.05 -0.31 -0.04 2.10 1.69 2k02A11 MET 17 HB3 0.00 -0.09 0.11 -0.04 2.03 2.01 2k02A11 MET 17 HG3 0.02 0.11 -0.95 -0.04 2.56 1.69 2k02A11 GLU 18 H -0.05 0.24 0.21 -0.55 8.60 8.45 2k02A11 GLU 18 HA 0.25 0.07 1.15 -0.75 4.29 5.01 2k02A11 GLU 18 HB2 0.12 -0.06 0.09 -0.04 2.09 2.20 2k02A11 GLU 18 HG2 -0.13 -0.16 0.05 -0.04 2.34 2.06 2k02A11 GLU 18 HB3 -0.77 0.12 -0.02 -0.04 1.99 1.27 2k02A11 GLU 18 HG3 -0.40 0.07 -0.02 -0.04 2.34 1.96 2k02A11 ALA 19 H 0.25 0.36 0.30 -0.55 8.40 8.77 2k02A11 ALA 19 HA 0.08 0.14 0.60 -0.75 4.34 4.40 2k02A11 ALA 19 HB3 0.12 0.04 0.10 -0.04 1.41 1.63 2k02A11 LYS 20 H 0.19 0.13 -0.10 -0.55 8.42 8.09 2k02A11 LYS 20 HA 0.10 0.11 0.34 -0.75 4.32 4.11 2k02A11 LYS 20 HB2 0.12 0.07 -0.03 -0.04 1.87 1.99 2k02A11 LYS 20 HG2 0.08 -0.13 -0.03 -0.04 1.46 1.34 2k02A11 LYS 20 HD2 0.49 0.07 -0.07 -0.04 1.69 2.13 2k02A11 LYS 20 HE2 0.03 0.01 -0.10 -0.04 2.99 2.89 2k02A11 LYS 20 HB3 0.23 0.06 0.04 -0.04 1.79 2.08 2k02A11 LYS 20 HG3 0.02 0.04 -0.12 -0.04 1.46 1.37 2k02A11 LYS 20 HD3 -0.09 0.02 -0.06 -0.04 1.68 1.51 2k02A11 LYS 20 HE3 0.12 -0.01 -0.09 -0.04 2.99 2.97 2k02A11 GLN 21 H 0.02 0.12 -0.36 -0.55 8.47 7.70 2k02A11 GLN 21 HA 0.00 0.11 0.40 -0.75 4.36 4.13 2k02A11 GLN 21 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 2k02A11 GLN 21 HG2 -0.04 0.04 0.01 -0.04 2.40 2.36 2k02A11 GLN 21 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.88 2k02A11 GLN 21 HE22 -0.06 0.05 0.01 -0.04 7.69 7.65 2k02A11 GLN 21 HB3 -0.02 0.07 -0.00 -0.04 2.02 2.03 2k02A11 GLN 21 HG3 -0.07 -0.09 0.02 -0.04 2.39 2.21 2k02A11 LEU 22 H 0.02 0.17 -0.09 -0.55 8.37 7.91 2k02A11 LEU 22 HA 0.01 0.08 0.37 -0.75 4.35 4.05 2k02A11 LEU 22 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 2k02A11 LEU 22 HG 0.01 0.00 0.09 -0.04 1.64 1.70 2k02A11 LEU 22 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 2k02A11 LEU 22 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2k02A11 LEU 22 HB3 0.01 0.03 0.02 -0.04 1.64 1.67 2k02A11 SER 23 H 0.03 0.42 -0.50 -0.55 8.46 7.87 2k02A11 SER 23 HA 0.02 0.09 0.43 -0.75 4.49 4.28 2k02A11 SER 23 HB2 0.05 -0.05 0.01 -0.04 3.95 3.91 2k02A11 SER 23 HB3 0.05 0.06 0.08 -0.04 3.93 4.08 2k02A11 ALA 24 H 0.02 0.39 -0.22 -0.55 8.40 8.05 2k02A11 ALA 24 HA 0.02 0.04 0.57 -0.75 4.34 4.21 2k02A11 ALA 24 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2k02A11 ARG 25 H 0.01 0.41 -0.02 -0.55 8.46 8.31 2k02A11 ARG 25 HA 0.00 0.08 0.47 -0.75 4.34 4.14 2k02A11 ARG 25 HB2 0.00 -0.04 0.07 -0.04 1.90 1.89 2k02A11 ARG 25 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 2k02A11 ARG 25 HD2 0.00 0.05 0.16 -0.04 3.22 3.39 2k02A11 ARG 25 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 2k02A11 ARG 25 HG3 0.00 0.05 -0.18 -0.04 1.67 1.50 2k02A11 ARG 25 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.18 2k02A11 LEU 26 H 0.01 0.16 -0.42 -0.55 8.37 7.58 2k02A11 LEU 26 HA 0.01 0.13 0.71 -0.75 4.35 4.44 2k02A11 LEU 26 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 2k02A11 LEU 26 HG 0.01 0.06 0.03 -0.04 1.64 1.69 2k02A11 LEU 26 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 2k02A11 LEU 26 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2k02A11 LEU 26 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 2k02A11 GLN 27 H 0.01 0.05 -0.48 -0.55 8.47 7.50 2k02A11 GLN 27 HA 0.01 -0.03 0.42 -0.75 4.36 4.01 2k02A11 GLN 27 HB2 0.01 0.25 0.07 -0.04 2.15 2.43 2k02A11 GLN 27 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.33 2k02A11 GLN 27 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 2k02A11 GLN 27 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.59 2k02A11 GLN 27 HB3 0.01 -0.11 0.06 -0.04 2.02 1.94 2k02A11 GLN 27 HG3 0.01 0.08 -0.35 -0.04 2.39 2.08 2k02A11 THR 28 H 0.02 0.29 0.14 -0.55 8.28 8.18 2k02A11 THR 28 HA 0.01 0.18 0.67 -0.75 4.39 4.50 2k02A11 THR 28 HB 0.02 -0.12 -0.04 -0.04 4.32 4.14 2k02A11 THR 28 HG23 0.02 0.00 -0.04 -0.04 1.22 1.15 2k02A11 PRO 29 HA 0.02 0.02 0.40 -0.51 4.44 4.37 2k02A11 PRO 29 HB2 0.01 -0.11 0.09 -0.04 2.28 2.23 2k02A11 PRO 29 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 2k02A11 PRO 29 HD2 0.01 0.12 0.20 -0.04 3.68 3.98 2k02A11 PRO 29 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2k02A11 PRO 29 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2k02A11 PRO 29 HD3 0.01 0.23 0.16 -0.04 3.65 4.01 2k02A11 GLN 30 H 0.02 0.13 0.23 -0.55 8.47 8.31 2k02A11 GLN 30 HA 0.04 0.07 0.54 -0.75 4.36 4.25 2k02A11 GLN 30 HB2 0.02 -0.04 0.20 -0.04 2.15 2.29 2k02A11 GLN 30 HG2 0.04 -0.01 -0.01 -0.04 2.40 2.37 2k02A11 GLN 30 HE21 0.02 -0.02 0.03 -0.04 6.97 6.97 2k02A11 GLN 30 HE22 0.02 0.05 0.02 -0.04 7.69 7.73 2k02A11 GLN 30 HB3 0.03 0.05 -0.09 -0.04 2.02 1.97 2k02A11 GLN 30 HG3 0.05 -0.00 0.02 -0.04 2.39 2.42 2k02A11 PRO 31 HA 0.01 0.15 0.50 -0.51 4.44 4.58 2k02A11 PRO 31 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 2k02A11 PRO 31 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2k02A11 PRO 31 HD2 0.01 -0.03 0.06 -0.04 3.68 3.68 2k02A11 PRO 31 HB3 0.00 0.13 0.13 -0.04 2.02 2.25 2k02A11 PRO 31 HG3 0.01 0.23 -0.14 -0.04 2.03 2.08 2k02A11 PRO 31 HD3 0.01 0.03 0.23 -0.04 3.65 3.88 2k02A11 LEU 32 H 0.02 0.13 -0.53 -0.55 8.37 7.45 2k02A11 LEU 32 HA 0.02 0.07 0.46 -0.75 4.35 4.14 2k02A11 LEU 32 HB2 0.02 -0.02 0.06 -0.04 1.64 1.65 2k02A11 LEU 32 HG 0.02 0.04 -0.01 -0.04 1.64 1.65 2k02A11 LEU 32 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.69 2k02A11 LEU 32 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 2k02A11 LEU 32 HB3 0.02 0.16 0.07 -0.04 1.64 1.86 2k02A11 ILE 33 H 0.03 0.43 0.01 -0.55 8.25 8.16 2k02A11 ILE 33 HA 0.05 -0.00 0.37 -0.75 4.18 3.85 2k02A11 ILE 33 HB 0.05 0.18 0.26 -0.04 1.89 2.34 2k02A11 ILE 33 HG12 0.04 0.35 0.11 -0.04 1.49 1.94 2k02A11 ILE 33 HG23 0.09 -0.05 -0.11 -0.04 0.93 0.82 2k02A11 ILE 33 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 2k02A11 ILE 33 HG13 0.05 -0.02 -0.03 -0.04 1.21 1.17 2k02A11 ASP 34 H 0.03 0.74 -0.15 -0.55 8.40 8.47 2k02A11 ASP 34 HA 0.02 -0.23 0.43 -0.75 4.63 4.09 2k02A11 ASP 34 HB2 -0.01 0.13 -0.53 -0.04 2.71 2.26 2k02A11 ASP 34 HB3 -0.00 0.24 0.00 -0.04 2.70 2.90 2k02A11 ALA 35 H 0.02 0.44 -0.27 -0.55 8.40 8.05 2k02A11 ALA 35 HA 0.01 0.01 0.49 -0.75 4.34 4.10 2k02A11 ALA 35 HB3 0.01 0.04 0.14 -0.04 1.41 1.57 2k02A11 MET 36 H 0.04 0.49 -0.25 -0.55 8.47 8.20 2k02A11 MET 36 HA 0.05 0.03 0.44 -0.75 4.52 4.29 2k02A11 MET 36 HB2 0.05 0.08 0.05 -0.04 2.15 2.28 2k02A11 MET 36 HG2 0.08 -0.04 -0.22 -0.04 2.63 2.40 2k02A11 MET 36 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.12 2k02A11 MET 36 HB3 0.07 0.13 0.24 -0.04 2.03 2.43 2k02A11 MET 36 HG3 0.04 -0.13 -0.04 -0.04 2.56 2.39 2k02A11 LEU 37 H 0.10 0.51 0.03 -0.55 8.37 8.47 2k02A11 LEU 37 HA 0.33 0.04 0.45 -0.75 4.35 4.41 2k02A11 LEU 37 HB2 0.11 0.05 0.05 -0.04 1.64 1.81 2k02A11 LEU 37 HG 0.43 -0.00 -0.02 -0.04 1.64 2.01 2k02A11 LEU 37 HD13 0.15 0.01 0.05 -0.04 0.93 1.09 2k02A11 LEU 37 HD23 0.28 0.01 -0.29 -0.04 0.89 0.84 2k02A11 LEU 37 HB3 0.18 0.01 -0.12 -0.04 1.64 1.67 2k02A11 GLU 38 H 0.04 0.49 -0.14 -0.55 8.60 8.45 2k02A11 GLU 38 HA -0.02 -0.02 0.32 -0.75 4.29 3.82 2k02A11 GLU 38 HB2 -0.02 0.04 0.12 -0.04 2.09 2.20 2k02A11 GLU 38 HG2 -0.01 0.02 -0.27 -0.04 2.34 2.04 2k02A11 GLU 38 HB3 0.01 -0.03 0.20 -0.04 1.99 2.13 2k02A11 GLU 38 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.19 2k02A11 ARG 39 H 0.04 0.58 -0.25 -0.55 8.46 8.28 2k02A11 ARG 39 HA 0.03 0.01 0.36 -0.75 4.34 3.98 2k02A11 ARG 39 HB2 0.03 0.01 0.18 -0.04 1.90 2.08 2k02A11 ARG 39 HG2 0.04 -0.02 -0.20 -0.04 1.67 1.45 2k02A11 ARG 39 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 2k02A11 ARG 39 HB3 0.05 0.10 0.22 -0.04 1.80 2.12 2k02A11 ARG 39 HG3 0.03 -0.02 0.05 -0.04 1.67 1.68 2k02A11 ARG 39 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 2k02A11 MET 40 H 0.11 0.34 -0.45 -0.55 8.47 7.92 2k02A11 MET 40 HA 0.12 0.04 0.46 -0.75 4.52 4.38 2k02A11 MET 40 HB2 0.19 0.02 0.17 -0.04 2.15 2.49 2k02A11 MET 40 HG2 0.36 -0.05 -0.01 -0.04 2.63 2.88 2k02A11 MET 40 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.05 2k02A11 MET 40 HB3 0.42 0.08 0.27 -0.04 2.03 2.76 2k02A11 MET 40 HG3 0.48 -0.03 -0.19 -0.04 2.56 2.78 2k02A11 GLU 41 H 0.12 0.74 0.12 -0.55 8.60 9.03 2k02A11 GLU 41 HA 0.03 -0.19 0.48 -0.75 4.29 3.86 2k02A11 GLU 41 HB2 -0.27 0.00 0.07 -0.04 2.09 1.85 2k02A11 GLU 41 HG2 -0.25 -0.23 0.01 -0.04 2.34 1.83 2k02A11 GLU 41 HB3 -0.12 0.12 -0.02 -0.04 1.99 1.93 2k02A11 GLU 41 HG3 -0.34 -0.01 -0.15 -0.04 2.34 1.79 2k02A11 ALA 42 H 0.03 0.43 -0.66 -0.55 8.40 7.65 2k02A11 ALA 42 HA -0.01 -0.04 0.28 -0.75 4.34 3.81 2k02A11 ALA 42 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 2k02A11 MET 43 H 0.04 0.30 -0.63 -0.55 8.47 7.63 2k02A11 MET 43 HA 0.02 0.10 0.65 -0.75 4.52 4.53 2k02A11 MET 43 HB2 0.05 0.02 0.01 -0.04 2.15 2.19 2k02A11 MET 43 HG2 0.03 -0.03 -0.02 -0.04 2.63 2.57 2k02A11 MET 43 HE3 0.03 -0.00 0.00 -0.04 2.10 2.09 2k02A11 MET 43 HB3 0.03 -0.04 0.04 -0.04 2.03 2.02 2k02A11 MET 43 HG3 0.04 0.13 0.03 -0.04 2.56 2.72 2k02A11 GLY 44 H 0.02 0.16 -0.10 -0.55 8.43 7.96 2k02A11 GLY 44 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 2k02A11 GLY 44 HA3 0.00 0.19 0.90 -0.51 4.01 4.60 2k02A11 LYS 45 H 0.02 0.02 0.14 -0.55 8.42 8.04 2k02A11 LYS 45 HA 0.13 0.14 0.48 -0.75 4.32 4.31 2k02A11 LYS 45 HB2 0.12 -0.11 0.15 -0.04 1.87 2.00 2k02A11 LYS 45 HG2 0.55 -0.06 -0.12 -0.04 1.46 1.78 2k02A11 LYS 45 HD2 0.12 0.01 -0.26 -0.04 1.69 1.51 2k02A11 LYS 45 HE2 0.09 0.04 0.04 -0.04 2.99 3.11 2k02A11 LYS 45 HB3 0.54 0.01 0.05 -0.04 1.79 2.35 2k02A11 LYS 45 HG3 0.29 0.03 -0.03 -0.04 1.46 1.70 2k02A11 LYS 45 HD3 0.14 -0.01 -0.01 -0.04 1.68 1.76 2k02A11 LYS 45 HE3 0.16 -0.11 -0.02 -0.04 2.99 2.98 2k02A11 VAL 46 H -0.24 0.00 0.01 -0.55 8.24 7.46 2k02A11 VAL 46 HA -0.03 0.23 0.75 -0.75 4.13 4.33 2k02A11 VAL 46 HB -0.10 0.03 0.27 -0.04 2.12 2.28 2k02A11 VAL 46 HG13 0.01 -0.04 -0.03 -0.04 0.97 0.87 2k02A11 VAL 46 HG23 0.20 -0.01 -0.20 -0.04 0.95 0.89 2k02A11 VAL 47 H -0.53 0.42 0.32 -0.55 8.24 7.90 2k02A11 VAL 47 HA -0.22 0.14 0.79 -0.75 4.13 4.08 2k02A11 VAL 47 HB -0.11 0.01 -0.04 -0.04 2.12 1.94 2k02A11 VAL 47 HG13 -0.07 -0.01 -0.33 -0.04 0.97 0.51 2k02A11 VAL 47 HG23 -0.07 -0.03 -0.40 -0.04 0.95 0.41 2k02A11 ARG 48 H -0.22 0.28 0.22 -0.55 8.46 8.19 2k02A11 ARG 48 HA -0.23 0.22 0.98 -0.75 4.34 4.55 2k02A11 ARG 48 HB2 -0.21 -0.05 0.05 -0.04 1.90 1.65 2k02A11 ARG 48 HG2 -0.22 0.01 -0.11 -0.04 1.67 1.31 2k02A11 ARG 48 HD2 -0.16 0.01 -0.24 -0.04 3.22 2.78 2k02A11 ARG 48 HB3 -0.54 -0.02 -0.02 -0.04 1.80 1.18 2k02A11 ARG 48 HG3 -0.25 -0.03 -0.02 -0.04 1.67 1.33 2k02A11 ARG 48 HD3 -0.15 -0.06 -0.22 -0.04 3.22 2.75 2k02A11 ILE 49 H -0.09 0.56 0.34 -0.55 8.25 8.51 2k02A11 ILE 49 HA -0.22 0.21 0.96 -0.75 4.18 4.39 2k02A11 ILE 49 HB -0.11 -0.09 0.13 -0.04 1.89 1.78 2k02A11 ILE 49 HG12 0.06 -0.09 -0.49 -0.04 1.49 0.93 2k02A11 ILE 49 HG23 -0.52 0.02 -0.16 -0.04 0.93 0.23 2k02A11 ILE 49 HD13 -0.04 0.09 -0.02 -0.04 0.88 0.87 2k02A11 ILE 49 HG13 0.23 0.02 -0.13 -0.04 1.21 1.29 2k02A11 SER 50 H -0.27 0.25 0.11 -0.55 8.46 8.01 2k02A11 SER 50 HA -0.36 0.00 0.83 -0.75 4.49 4.21 2k02A11 SER 50 HB2 -0.15 0.04 -0.06 -0.04 3.95 3.73 2k02A11 SER 50 HB3 -0.16 -0.02 0.00 -0.04 3.93 3.71 2k02A11 GLU 51 H -0.43 0.48 0.27 -0.55 8.60 8.37 2k02A11 GLU 51 HA -0.21 0.16 0.89 -0.75 4.29 4.37 2k02A11 GLU 51 HB2 -0.64 -0.02 -0.16 -0.04 2.09 1.23 2k02A11 GLU 51 HG2 0.00 0.20 -0.06 -0.04 2.34 2.44 2k02A11 GLU 51 HB3 -0.35 0.02 0.05 -0.04 1.99 1.67 2k02A11 GLU 51 HG3 -0.07 -0.01 0.10 -0.04 2.34 2.31 2k02A11 THR 52 H -0.06 0.17 0.16 -0.55 8.28 8.00 2k02A11 THR 52 HA -0.02 0.07 0.90 -0.75 4.39 4.59 2k02A11 THR 52 HB -0.03 0.01 0.02 -0.04 4.32 4.28 2k02A11 THR 52 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.11 2k02A11 SER 53 H 0.01 0.22 0.09 -0.55 8.46 8.24 2k02A11 SER 53 HA 0.04 0.18 0.92 -0.75 4.49 4.87 2k02A11 SER 53 HB2 0.04 -0.06 -0.03 -0.04 3.95 3.86 2k02A11 SER 53 HB3 0.06 0.03 -0.10 -0.04 3.93 3.87 2k02A11 GLU 54 H 0.02 0.08 0.13 -0.55 8.60 8.30 2k02A11 GLU 54 HA 0.01 0.23 0.65 -0.75 4.29 4.43 2k02A11 GLU 54 HB2 0.02 -0.24 0.25 -0.04 2.09 2.08 2k02A11 GLU 54 HG2 0.02 -0.03 0.04 -0.04 2.34 2.32 2k02A11 GLU 54 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2k02A11 GLU 54 HG3 0.01 0.10 0.06 -0.04 2.34 2.47 2k02A11 GLY 55 H 0.02 -0.01 0.14 -0.55 8.43 8.03 2k02A11 GLY 55 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 2k02A11 GLY 55 HA3 0.01 0.26 0.79 -0.51 4.01 4.56 2k02A11 CYS 56 H 0.01 -0.13 0.08 -0.55 8.50 7.91 2k02A11 CYS 56 HA 0.01 0.28 0.81 -0.75 4.58 4.93 2k02A11 CYS 56 HB2 0.01 -0.08 0.10 -0.04 2.97 2.96 2k02A11 CYS 56 HB3 0.01 -0.05 0.05 -0.04 2.97 2.94 2k02A11 LEU 57 H 0.01 0.12 0.19 -0.55 8.37 8.15 2k02A11 LEU 57 HA 0.01 0.10 0.29 -0.75 4.35 4.00 2k02A11 LEU 57 HB2 0.01 0.23 -0.16 -0.04 1.64 1.68 2k02A11 LEU 57 HG 0.02 0.04 0.05 -0.04 1.64 1.70 2k02A11 LEU 57 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 2k02A11 LEU 57 HD23 0.02 0.03 -0.04 -0.04 0.89 0.85 2k02A11 LEU 57 HB3 0.01 0.05 0.18 -0.04 1.64 1.84 2k02A11 SER 58 H 0.01 -0.10 -0.52 -0.55 8.46 7.30 2k02A11 SER 58 HA 0.01 0.21 0.56 -0.75 4.49 4.51 2k02A11 SER 58 HB2 0.00 0.04 0.01 -0.04 3.95 3.96 2k02A11 SER 58 HB3 0.01 0.09 0.00 -0.04 3.93 3.99 2k02A11 GLY 59 H 0.01 -0.09 -0.05 -0.55 8.43 7.74 2k02A11 GLY 59 HA2 0.01 0.22 0.61 -0.51 4.01 4.33 2k02A11 GLY 59 HA3 0.00 0.03 0.24 -0.51 4.01 3.77 2k02A11 SER 60 H 0.01 0.03 0.13 -0.55 8.46 8.07 2k02A11 SER 60 HA 0.01 0.16 0.72 -0.75 4.49 4.62 2k02A11 SER 60 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2k02A11 SER 60 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.86 2k02A11 CYS 61 H 0.01 0.06 0.13 -0.55 8.50 8.15 2k02A11 CYS 61 HA 0.01 0.16 0.94 -0.75 4.58 4.94 2k02A11 CYS 61 HB2 0.01 -0.11 0.19 -0.04 2.97 3.02 2k02A11 CYS 61 HB3 0.02 0.07 0.03 -0.04 2.97 3.04 2k02A11 LYS 62 H 0.01 0.07 0.17 -0.55 8.42 8.12 2k02A11 LYS 62 HA 0.01 0.13 0.49 -0.75 4.32 4.19 2k02A11 LYS 62 HB2 0.00 -0.09 0.15 -0.04 1.87 1.90 2k02A11 LYS 62 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 2k02A11 LYS 62 HD2 0.00 0.04 0.02 -0.04 1.69 1.72 2k02A11 LYS 62 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 2k02A11 LYS 62 HB3 0.00 0.13 0.04 -0.04 1.79 1.92 2k02A11 LYS 62 HG3 0.01 -0.09 0.08 -0.04 1.46 1.42 2k02A11 LYS 62 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2k02A11 LYS 62 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 2k02A11 SER 63 H 0.00 -0.16 -0.05 -0.55 8.46 7.71 2k02A11 SER 63 HA 0.00 -0.04 0.26 -0.75 4.49 3.96 2k02A11 SER 63 HB2 0.00 -0.10 0.10 -0.04 3.95 3.91 2k02A11 SER 63 HB3 0.00 -0.12 -0.21 -0.04 3.93 3.56 2k02A11 CYS 64 H -0.00 0.04 0.11 -0.55 8.50 8.10 2k02A11 CYS 64 HA -0.00 0.15 0.57 -0.75 4.58 4.54 2k02A11 CYS 64 HB2 -0.00 -0.00 0.08 -0.04 2.97 3.01 2k02A11 CYS 64 HB3 -0.00 -0.02 0.06 -0.04 2.97 2.96 2k02A11 PRO 65 HA -0.01 0.14 0.36 -0.51 4.44 4.42 2k02A11 PRO 65 HB2 -0.01 0.03 -0.12 -0.04 2.28 2.14 2k02A11 PRO 65 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 2k02A11 PRO 65 HD2 -0.01 0.03 0.23 -0.04 3.68 3.90 2k02A11 PRO 65 HB3 -0.01 0.06 0.08 -0.04 2.02 2.10 2k02A11 PRO 65 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 2k02A11 PRO 65 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 2k02A11 GLU 66 H -0.01 0.08 -0.20 -0.55 8.60 7.92 2k02A11 GLU 66 HA -0.01 -0.01 0.34 -0.75 4.29 3.85 2k02A11 GLU 66 HB2 -0.00 -0.00 -0.18 -0.04 2.09 1.86 2k02A11 GLU 66 HG2 -0.01 -0.17 -0.12 -0.04 2.34 2.00 2k02A11 GLU 66 HB3 -0.01 0.28 0.17 -0.04 1.99 2.40 2k02A11 GLU 66 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.27 2k02A11 GLY 67 H -0.01 0.89 0.17 -0.55 8.43 8.94 2k02A11 GLY 67 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 2k02A11 GLY 67 HA3 -0.01 0.16 0.84 -0.51 4.01 4.49 2k02A11 LYS 68 H -0.01 0.11 -0.11 -0.55 8.42 7.85 2k02A11 LYS 68 HA -0.01 0.12 0.65 -0.75 4.32 4.32 2k02A11 LYS 68 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 2k02A11 LYS 68 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 2k02A11 LYS 68 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.68 2k02A11 LYS 68 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.81 2k02A11 LYS 68 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 2k02A11 LYS 68 HG3 -0.00 -0.04 -0.19 -0.04 1.46 1.19 2k02A11 LYS 68 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 2k02A11 LYS 68 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 2k02A11 ALA 69 H -0.01 0.19 0.06 -0.55 8.40 8.09 2k02A11 ALA 69 HA -0.00 -0.02 0.49 -0.75 4.34 4.04 2k02A11 ALA 69 HB3 -0.01 0.09 -0.07 -0.04 1.41 1.38 2k02A11 ALA 70 H -0.00 0.13 0.12 -0.55 8.40 8.11 2k02A11 ALA 70 HA -0.00 0.13 0.54 -0.75 4.34 4.25 2k02A11 ALA 70 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2k02A11 CYS 71 H 0.00 0.05 0.05 -0.55 8.50 8.06 2k02A11 CYS 71 HA 0.01 -0.04 0.51 -0.75 4.58 4.30 2k02A11 CYS 71 HB2 0.01 -0.02 0.03 -0.04 2.97 2.96 2k02A11 CYS 71 HB3 0.01 -0.00 0.13 -0.04 2.97 3.07 2k02A11 ARG 72 H 0.01 0.12 0.10 -0.55 8.46 8.14 2k02A11 ARG 72 HA -0.02 0.11 0.67 -0.75 4.34 4.35 2k02A11 ARG 72 HB2 -0.04 -0.06 -0.08 -0.04 1.90 1.68 2k02A11 ARG 72 HG2 -0.01 0.23 0.03 -0.04 1.67 1.89 2k02A11 ARG 72 HD2 -0.02 -0.09 -0.09 -0.04 3.22 2.98 2k02A11 ARG 72 HB3 -0.02 0.17 -0.25 -0.04 1.80 1.66 2k02A11 ARG 72 HG3 -0.01 -0.10 0.03 -0.04 1.67 1.55 2k02A11 ARG 72 HD3 -0.02 0.08 -0.06 -0.04 3.22 3.18 2k02A11 GLN 73 H -0.04 0.58 0.20 -0.55 8.47 8.67 2k02A11 GLN 73 HA 0.03 0.02 0.75 -0.75 4.36 4.40 2k02A11 GLN 73 HB2 0.14 -0.06 0.04 -0.04 2.15 2.23 2k02A11 GLN 73 HG2 0.05 -0.00 0.03 -0.04 2.40 2.43 2k02A11 GLN 73 HE21 0.06 0.03 -0.07 -0.04 6.97 6.95 2k02A11 GLN 73 HE22 0.05 -0.06 -0.15 -0.04 7.69 7.49 2k02A11 GLN 73 HB3 0.07 0.04 -0.04 -0.04 2.02 2.05 2k02A11 GLN 73 HG3 0.15 0.03 0.05 -0.04 2.39 2.58 2k02A11 GLU 74 H 0.00 0.08 0.12 -0.55 8.60 8.26 2k02A11 GLU 74 HA -0.52 0.26 1.25 -0.75 4.29 4.53 2k02A11 GLU 74 HB2 -0.19 -0.03 -0.23 -0.04 2.09 1.60 2k02A11 GLU 74 HG2 -0.00 -0.05 0.13 -0.04 2.34 2.37 2k02A11 GLU 74 HB3 -0.16 -0.04 0.00 -0.04 1.99 1.75 2k02A11 GLU 74 HG3 0.04 -0.04 -0.23 -0.04 2.34 2.06 2k02A11 TRP 75 H -0.21 0.53 0.40 -0.55 7.97 8.15 2k02A11 TRP 75 HA 0.08 -0.06 1.15 -0.75 4.62 5.04 2k02A11 TRP 75 HB2 0.02 -0.01 0.05 -0.04 3.23 3.24 2k02A11 TRP 75 HD1 0.03 0.04 -0.39 -0.04 7.22 6.87 2k02A11 TRP 75 HE1 0.02 0.01 -0.12 -0.04 10.20 10.07 2k02A11 TRP 75 HE3 0.00 0.00 -0.08 -0.04 7.59 7.48 2k02A11 TRP 75 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.34 2k02A11 TRP 75 HZ3 -0.00 0.03 -0.07 -0.04 7.13 7.04 2k02A11 TRP 75 HH2 0.00 0.02 -0.06 -0.04 7.19 7.11 2k02A11 TRP 75 HB3 0.06 0.15 -0.02 -0.04 3.23 3.37 2k02A11 TRP 76 H 0.42 0.31 0.38 -0.55 7.97 8.53 2k02A11 TRP 76 HA 0.08 0.16 1.07 -0.75 4.62 5.18 2k02A11 TRP 76 HB2 0.07 -0.11 0.09 -0.04 3.23 3.23 2k02A11 TRP 76 HD1 0.03 -0.10 0.02 -0.04 7.22 7.14 2k02A11 TRP 76 HE1 0.02 -0.02 0.00 -0.04 10.20 10.16 2k02A11 TRP 76 HE3 0.04 -0.06 -0.48 -0.04 7.59 7.05 2k02A11 TRP 76 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.38 2k02A11 TRP 76 HZ3 0.02 -0.07 -0.29 -0.04 7.13 6.75 2k02A11 TRP 76 HH2 0.02 0.02 -0.06 -0.04 7.19 7.12 2k02A11 TRP 76 HB3 0.06 0.01 0.09 -0.04 3.23 3.35 2k02A11 ALA 77 H -0.25 0.74 0.50 -0.55 8.40 8.83 2k02A11 ALA 77 HA 0.36 -0.04 0.88 -0.75 4.34 4.79 2k02A11 ALA 77 HB3 0.11 0.02 -0.06 -0.04 1.41 1.44 2k02A11 LEU 78 H 0.18 0.11 0.19 -0.55 8.37 8.29 2k02A11 LEU 78 HA 0.14 0.13 0.90 -0.75 4.35 4.76 2k02A11 LEU 78 HB2 0.14 0.05 0.07 -0.04 1.64 1.86 2k02A11 LEU 78 HG 0.47 0.04 -0.06 -0.04 1.64 2.04 2k02A11 LEU 78 HD13 0.35 -0.03 -0.12 -0.04 0.93 1.08 2k02A11 LEU 78 HD23 0.11 0.03 -0.02 -0.04 0.89 0.97 2k02A11 LEU 78 HB3 0.13 -0.10 0.17 -0.04 1.64 1.80 2k02A11 ARG 79 H 0.07 0.12 0.05 -0.55 8.46 8.14 2k02A11 ARG 79 HA 0.01 0.14 0.19 -0.75 4.34 3.93 2k02A11 ARG 79 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 2k02A11 ARG 79 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 2k02A11 ARG 79 HD2 0.03 -0.01 0.04 -0.04 3.22 3.23 2k02A11 ARG 79 HB3 0.02 0.05 0.07 -0.04 1.80 1.89 2k02A11 ARG 79 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 2k02A11 ARG 79 HD3 0.01 0.01 0.03 -0.04 3.22 3.23