============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 5 0.900 97.871 10.275 -31.380 -99.200 -91.000 HIS 6 0.900 96.978 17.886 -29.463 -99.200 -91.000 HIS 7 0.900 100.949 10.280 -23.738 -99.200 -91.000 HIS 8 0.900 99.550 17.966 -20.522 -99.200 -91.000 HIS 9 0.900 95.146 12.140 -20.764 -99.200 -91.000 HIS 10 0.900 93.834 22.417 -21.245 -99.200 -91.000 HIS 20 0.900 96.119 14.467 0.674 -99.200 -91.000 PHE 23 1.000 93.302 1.672 0.173 -99.200 -91.000 TYR 61 0.840 98.417 -4.914 1.976 -99.200 -91.000 PHE 65 1.000 85.637 0.524 10.517 -99.200 -91.000 TYR 88 0.840 100.090 3.157 10.589 -99.200 -91.000 TYR 99 0.840 82.378 -6.619 -2.310 -99.200 -91.000 PHE 107 1.000 80.262 -12.262 -1.369 -99.200 -91.000 HIS 108 0.900 87.664 -14.061 3.155 -99.200 -91.000 PHE 109 1.000 86.157 -5.532 2.471 -99.200 -91.000 PHE 111 1.000 93.973 -5.427 2.115 -99.200 -91.000 TYR 119 0.840 97.354 -6.148 -10.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4zA17 MET -20 HA 0.00 -0.03 0.21 -0.75 4.52 3.94 2k4zA17 MET -20 HB2 0.00 -0.02 0.05 -0.04 2.15 2.15 2k4zA17 MET -20 HB3 0.00 -0.03 0.08 -0.04 2.03 2.04 2k4zA17 MET -20 HG2 0.00 0.02 -0.29 -0.04 2.63 2.33 2k4zA17 MET -20 HG3 0.00 -0.02 -0.02 -0.04 2.56 2.48 2k4zA17 MET -20 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 2k4zA17 GLY -19 H -0.00 0.23 0.11 -0.55 8.43 8.23 2k4zA17 GLY -19 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 2k4zA17 GLY -19 HA3 -0.00 0.12 0.43 -0.51 4.01 4.05 2k4zA17 SER -18 H -0.03 0.14 0.14 -0.55 8.46 8.16 2k4zA17 SER -18 HA -0.07 0.04 0.64 -0.75 4.49 4.35 2k4zA17 SER -18 HB2 -0.13 -0.01 0.12 -0.04 3.95 3.89 2k4zA17 SER -18 HB3 -0.13 0.03 0.16 -0.04 3.93 3.94 2k4zA17 SER -17 H -0.03 0.11 0.24 -0.55 8.46 8.23 2k4zA17 SER -17 HA -0.08 0.17 0.62 -0.75 4.49 4.45 2k4zA17 SER -17 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2k4zA17 SER -17 HB3 -0.04 0.01 0.08 -0.04 3.93 3.93 2k4zA17 HIS -16 H -0.13 -0.04 0.02 -0.55 8.41 7.72 2k4zA17 HIS -16 HA -0.17 0.15 0.69 -0.75 4.63 4.55 2k4zA17 HIS -16 HB2 -0.02 0.07 -0.00 -0.04 3.26 3.28 2k4zA17 HIS -16 HB3 -0.04 -0.01 0.05 -0.04 3.20 3.16 2k4zA17 HIS -16 HD2 0.01 0.03 -0.32 -0.04 6.97 6.66 2k4zA17 HIS -16 HE1 -0.01 0.02 0.02 -0.04 7.75 7.73 2k4zA17 HIS -15 H -0.01 0.18 0.14 -0.55 8.41 8.18 2k4zA17 HIS -15 HA -0.00 0.15 0.92 -0.75 4.63 4.94 2k4zA17 HIS -15 HB2 0.05 0.02 0.11 -0.04 3.26 3.40 2k4zA17 HIS -15 HB3 0.04 -0.03 0.04 -0.04 3.20 3.21 2k4zA17 HIS -15 HD2 -0.05 0.07 -0.27 -0.04 6.97 6.69 2k4zA17 HIS -15 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2k4zA17 HIS -14 H 0.20 0.14 0.14 -0.55 8.41 8.34 2k4zA17 HIS -14 HA 0.00 0.14 0.46 -0.75 4.63 4.47 2k4zA17 HIS -14 HB2 0.06 0.02 0.04 -0.04 3.26 3.35 2k4zA17 HIS -14 HB3 0.02 -0.02 0.07 -0.04 3.20 3.23 2k4zA17 HIS -14 HD2 -0.04 0.02 0.08 -0.04 6.97 6.98 2k4zA17 HIS -14 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2k4zA17 HIS -13 H 0.10 -0.01 -0.01 -0.55 8.41 7.94 2k4zA17 HIS -13 HA -0.28 0.08 0.52 -0.75 4.63 4.20 2k4zA17 HIS -13 HB2 -0.08 -0.00 0.06 -0.04 3.26 3.20 2k4zA17 HIS -13 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.12 2k4zA17 HIS -13 HD2 -0.07 -0.01 -0.00 -0.04 6.97 6.84 2k4zA17 HIS -13 HE1 0.05 0.01 -0.09 -0.04 7.75 7.67 2k4zA17 HIS -12 H -0.51 0.16 0.13 -0.55 8.41 7.65 2k4zA17 HIS -12 HA -0.05 0.09 0.52 -0.75 4.63 4.43 2k4zA17 HIS -12 HB2 -0.17 0.01 0.16 -0.04 3.26 3.22 2k4zA17 HIS -12 HB3 -0.08 -0.05 -0.08 -0.04 3.20 2.94 2k4zA17 HIS -12 HD2 -0.09 -0.02 0.07 -0.04 6.97 6.88 2k4zA17 HIS -12 HE1 0.06 -0.02 0.00 -0.04 7.75 7.74 2k4zA17 HIS -11 H 0.13 0.22 0.13 -0.55 8.41 8.34 2k4zA17 HIS -11 HA -0.03 0.17 0.74 -0.75 4.63 4.75 2k4zA17 HIS -11 HB2 0.08 0.02 0.02 -0.04 3.26 3.34 2k4zA17 HIS -11 HB3 0.05 -0.03 0.12 -0.04 3.20 3.30 2k4zA17 HIS -11 HD2 0.03 -0.01 -0.15 -0.04 6.97 6.80 2k4zA17 HIS -11 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 2k4zA17 SER -10 H 0.14 0.08 0.01 -0.55 8.46 8.14 2k4zA17 SER -10 HA -0.06 0.21 0.79 -0.75 4.49 4.68 2k4zA17 SER -10 HB2 0.03 0.03 0.01 -0.04 3.95 3.99 2k4zA17 SER -10 HB3 0.03 0.06 -0.03 -0.04 3.93 3.95 2k4zA17 SER -9 H -0.04 0.23 -0.07 -0.55 8.46 8.04 2k4zA17 SER -9 HA -0.03 0.13 0.78 -0.75 4.49 4.62 2k4zA17 SER -9 HB2 -0.14 -0.02 -0.02 -0.04 3.95 3.73 2k4zA17 SER -9 HB3 -0.10 0.07 -0.02 -0.04 3.93 3.85 2k4zA17 GLY -8 H -0.04 0.15 0.16 -0.55 8.43 8.15 2k4zA17 GLY -8 HA2 -0.02 0.17 0.64 -0.51 4.01 4.29 2k4zA17 GLY -8 HA3 -0.02 0.02 0.31 -0.51 4.01 3.82 2k4zA17 LEU -7 H -0.08 0.02 -0.11 -0.55 8.37 7.66 2k4zA17 LEU -7 HA -0.04 0.19 0.90 -0.75 4.35 4.65 2k4zA17 LEU -7 HB2 -0.04 0.01 -0.03 -0.04 1.64 1.53 2k4zA17 LEU -7 HB3 -0.09 -0.02 0.11 -0.04 1.64 1.60 2k4zA17 LEU -7 HG -0.05 0.01 -0.35 -0.04 1.64 1.21 2k4zA17 LEU -7 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 2k4zA17 LEU -7 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 2k4zA17 VAL -6 H -0.03 0.22 0.02 -0.55 8.24 7.90 2k4zA17 VAL -6 HA -0.05 0.25 0.88 -0.75 4.13 4.46 2k4zA17 VAL -6 HB -0.02 -0.04 0.04 -0.04 2.12 2.06 2k4zA17 VAL -6 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 2k4zA17 VAL -6 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.66 2k4zA17 PRO -5 HA -0.01 0.02 0.43 -0.51 4.44 4.38 2k4zA17 PRO -5 HB2 0.00 0.01 0.11 -0.04 2.28 2.36 2k4zA17 PRO -5 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 2k4zA17 PRO -5 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 2k4zA17 PRO -5 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 2k4zA17 PRO -5 HD2 -0.03 0.09 0.14 -0.04 3.68 3.85 2k4zA17 PRO -5 HD3 -0.05 0.25 0.12 -0.04 3.65 3.94 2k4zA17 ARG -4 H 0.00 0.16 0.30 -0.55 8.46 8.37 2k4zA17 ARG -4 HA 0.01 0.03 0.47 -0.75 4.34 4.10 2k4zA17 ARG -4 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 2k4zA17 ARG -4 HB3 0.02 -0.01 0.10 -0.04 1.80 1.87 2k4zA17 ARG -4 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 2k4zA17 ARG -4 HG3 0.00 0.18 0.18 -0.04 1.67 1.99 2k4zA17 ARG -4 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 2k4zA17 ARG -4 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 2k4zA17 GLY -3 H 0.03 0.12 0.21 -0.55 8.43 8.25 2k4zA17 GLY -3 HA2 0.07 0.02 0.40 -0.51 4.01 4.00 2k4zA17 GLY -3 HA3 0.07 0.19 0.70 -0.51 4.01 4.46 2k4zA17 SER -2 H 0.04 0.07 0.05 -0.55 8.46 8.08 2k4zA17 SER -2 HA 0.04 0.13 0.11 -0.75 4.49 4.01 2k4zA17 SER -2 HB2 -0.00 -0.03 -0.00 -0.04 3.95 3.88 2k4zA17 SER -2 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2k4zA17 HIS -1 H 0.14 -0.01 -0.99 -0.55 8.41 7.00 2k4zA17 HIS -1 HA 0.02 0.11 0.52 -0.75 4.63 4.53 2k4zA17 HIS -1 HB2 0.02 -0.07 0.04 -0.04 3.26 3.20 2k4zA17 HIS -1 HB3 0.02 0.04 -0.07 -0.04 3.20 3.15 2k4zA17 HIS -1 HD2 0.02 0.02 0.14 -0.04 6.97 7.10 2k4zA17 HIS -1 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 2k4zA17 MET 0 H 0.13 0.49 -0.04 -0.55 8.47 8.50 2k4zA17 MET 0 HA 0.09 0.09 0.60 -0.75 4.52 4.54 2k4zA17 MET 0 HB2 0.04 -0.06 -0.08 -0.04 2.15 2.02 2k4zA17 MET 0 HB3 0.08 0.03 -0.15 -0.04 2.03 1.95 2k4zA17 MET 0 HG2 -0.02 0.15 -0.27 -0.04 2.63 2.44 2k4zA17 MET 0 HG3 -0.04 -0.04 -0.11 -0.04 2.56 2.33 2k4zA17 MET 0 HE3 0.06 0.01 -0.13 -0.04 2.10 1.99 2k4zA17 MET 1 H 0.09 0.15 0.04 -0.55 8.47 8.20 2k4zA17 MET 1 HA 0.08 0.17 0.55 -0.75 4.52 4.57 2k4zA17 MET 1 HB2 0.08 -0.10 0.28 -0.04 2.15 2.37 2k4zA17 MET 1 HB3 0.06 -0.02 0.16 -0.04 2.03 2.19 2k4zA17 MET 1 HG2 0.04 0.06 -0.04 -0.04 2.63 2.66 2k4zA17 MET 1 HG3 0.06 0.03 -0.03 -0.04 2.56 2.57 2k4zA17 MET 1 HE3 0.03 0.02 -0.02 -0.04 2.10 2.08 2k4zA17 PHE 2 H 0.18 0.61 0.05 -0.55 8.34 8.62 2k4zA17 PHE 2 HA 0.05 0.37 0.85 -0.75 4.62 5.14 2k4zA17 PHE 2 HB2 0.05 0.05 -0.20 -0.04 3.15 3.01 2k4zA17 PHE 2 HB3 0.03 -0.04 0.05 -0.04 3.06 3.06 2k4zA17 PHE 2 HD2 0.06 0.02 -0.10 -0.04 7.28 7.21 2k4zA17 PHE 2 HE2 0.09 -0.05 -0.17 -0.04 7.38 7.20 2k4zA17 PHE 2 HZ 0.07 -0.05 -0.18 -0.04 7.32 7.13 2k4zA17 LYS 3 H -0.23 0.43 0.09 -0.55 8.42 8.16 2k4zA17 LYS 3 HA -0.03 0.13 0.64 -0.75 4.32 4.30 2k4zA17 LYS 3 HB2 -0.12 -0.03 0.20 -0.04 1.87 1.88 2k4zA17 LYS 3 HB3 -0.07 -0.02 -0.00 -0.04 1.79 1.66 2k4zA17 LYS 3 HG2 -0.02 0.05 -0.06 -0.04 1.46 1.39 2k4zA17 LYS 3 HG3 -0.04 0.00 -0.12 -0.04 1.46 1.27 2k4zA17 LYS 3 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.57 2k4zA17 LYS 3 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 2k4zA17 LYS 3 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2k4zA17 LYS 3 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.86 2k4zA17 LEU 4 H 0.03 0.31 0.22 -0.55 8.37 8.38 2k4zA17 LEU 4 HA -0.07 0.22 1.00 -0.75 4.35 4.75 2k4zA17 LEU 4 HB2 0.28 0.10 0.02 -0.04 1.64 2.01 2k4zA17 LEU 4 HB3 0.11 -0.09 0.14 -0.04 1.64 1.76 2k4zA17 LEU 4 HG 0.21 0.04 -0.04 -0.04 1.64 1.81 2k4zA17 LEU 4 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.96 2k4zA17 LEU 4 HD23 0.09 -0.02 -0.17 -0.04 0.89 0.75 2k4zA17 THR 5 H 0.01 0.56 0.26 -0.55 8.28 8.56 2k4zA17 THR 5 HA 0.02 0.17 0.46 -0.75 4.39 4.28 2k4zA17 THR 5 HB 0.04 -0.09 0.14 -0.04 4.32 4.37 2k4zA17 THR 5 HG23 -0.01 0.07 0.06 -0.04 1.22 1.29 2k4zA17 PRO 6 HA 0.04 0.07 0.41 -0.51 4.44 4.45 2k4zA17 PRO 6 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 2k4zA17 PRO 6 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2k4zA17 PRO 6 HG2 0.02 0.08 0.13 -0.04 2.03 2.22 2k4zA17 PRO 6 HG3 0.02 0.08 0.16 -0.04 2.03 2.25 2k4zA17 PRO 6 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 2k4zA17 PRO 6 HD3 0.02 0.25 0.29 -0.04 3.65 4.17 2k4zA17 ALA 7 H 0.07 0.16 -0.17 -0.55 8.40 7.90 2k4zA17 ALA 7 HA 0.08 0.13 0.45 -0.75 4.34 4.25 2k4zA17 ALA 7 HB3 0.17 0.03 0.08 -0.04 1.41 1.64 2k4zA17 ALA 8 H 0.19 0.12 -0.22 -0.55 8.40 7.95 2k4zA17 ALA 8 HA 0.00 0.07 0.44 -0.75 4.34 4.10 2k4zA17 ALA 8 HB3 0.35 0.02 0.04 -0.04 1.41 1.79 2k4zA17 ALA 9 H 0.09 0.62 -0.16 -0.55 8.40 8.41 2k4zA17 ALA 9 HA 0.06 0.02 0.33 -0.75 4.34 3.99 2k4zA17 ALA 9 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2k4zA17 GLU 10 H 0.03 0.44 -0.37 -0.55 8.60 8.15 2k4zA17 GLU 10 HA 0.01 0.05 0.44 -0.75 4.29 4.03 2k4zA17 GLU 10 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 2k4zA17 GLU 10 HB3 -0.01 0.18 0.19 -0.04 1.99 2.31 2k4zA17 GLU 10 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 2k4zA17 GLU 10 HG3 -0.03 -0.01 -0.20 -0.04 2.34 2.06 2k4zA17 GLN 11 H -0.06 0.39 -0.14 -0.55 8.47 8.11 2k4zA17 GLN 11 HA -0.08 0.04 0.36 -0.75 4.36 3.92 2k4zA17 GLN 11 HB2 -0.45 0.04 0.12 -0.04 2.15 1.82 2k4zA17 GLN 11 HB3 -0.14 0.07 0.12 -0.04 2.02 2.03 2k4zA17 GLN 11 HG2 -0.03 -0.01 -0.12 -0.04 2.40 2.19 2k4zA17 GLN 11 HG3 -0.21 -0.00 0.03 -0.04 2.39 2.17 2k4zA17 GLN 11 HE21 -0.24 0.01 -0.03 -0.04 6.97 6.67 2k4zA17 GLN 11 HE22 -0.36 -0.02 -0.07 -0.04 7.69 7.20 2k4zA17 VAL 12 H 0.06 0.67 -0.15 -0.55 8.24 8.28 2k4zA17 VAL 12 HA 0.10 0.02 0.39 -0.75 4.13 3.89 2k4zA17 VAL 12 HB 0.05 0.07 0.08 -0.04 2.12 2.28 2k4zA17 VAL 12 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.90 2k4zA17 VAL 12 HG23 -0.12 0.07 -0.06 -0.04 0.95 0.81 2k4zA17 LEU 13 H 0.03 0.51 -0.22 -0.55 8.37 8.15 2k4zA17 LEU 13 HA 0.01 0.01 0.36 -0.75 4.35 3.98 2k4zA17 LEU 13 HB2 0.01 0.14 0.15 -0.04 1.64 1.90 2k4zA17 LEU 13 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.56 2k4zA17 LEU 13 HG 0.03 0.06 -0.02 -0.04 1.64 1.67 2k4zA17 LEU 13 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.78 2k4zA17 LEU 13 HD23 0.02 0.02 -0.06 -0.04 0.89 0.82 2k4zA17 LYS 14 H -0.00 0.47 -0.27 -0.55 8.42 8.06 2k4zA17 LYS 14 HA -0.02 0.04 0.46 -0.75 4.32 4.04 2k4zA17 LYS 14 HB2 -0.02 0.05 0.11 -0.04 1.87 1.96 2k4zA17 LYS 14 HB3 -0.02 0.11 0.18 -0.04 1.79 2.02 2k4zA17 LYS 14 HG2 -0.02 -0.02 -0.18 -0.04 1.46 1.20 2k4zA17 LYS 14 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 2k4zA17 LYS 14 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 2k4zA17 LYS 14 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2k4zA17 LYS 14 HE2 -0.05 0.03 0.03 -0.04 2.99 2.96 2k4zA17 LYS 14 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2k4zA17 ALA 15 H 0.02 0.63 -0.04 -0.55 8.40 8.46 2k4zA17 ALA 15 HA 0.00 0.02 0.35 -0.75 4.34 3.96 2k4zA17 ALA 15 HB3 0.09 0.02 0.11 -0.04 1.41 1.58 2k4zA17 ALA 16 H -0.02 0.69 -0.15 -0.55 8.40 8.37 2k4zA17 ALA 16 HA -0.50 -0.01 0.36 -0.75 4.34 3.44 2k4zA17 ALA 16 HB3 -0.38 0.04 -0.01 -0.04 1.41 1.02 2k4zA17 LYS 17 H -0.09 0.54 -0.24 -0.55 8.42 8.07 2k4zA17 LYS 17 HA -0.10 -0.06 0.43 -0.75 4.32 3.84 2k4zA17 LYS 17 HB2 -0.06 0.02 0.12 -0.04 1.87 1.92 2k4zA17 LYS 17 HB3 -0.05 0.12 0.13 -0.04 1.79 1.96 2k4zA17 LYS 17 HG2 -0.04 0.01 -0.05 -0.04 1.46 1.34 2k4zA17 LYS 17 HG3 -0.05 -0.06 0.09 -0.04 1.46 1.40 2k4zA17 LYS 17 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2k4zA17 LYS 17 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2k4zA17 LYS 17 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2k4zA17 LYS 17 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2k4zA17 GLN 18 H -0.06 0.43 -0.23 -0.55 8.47 8.06 2k4zA17 GLN 18 HA -0.03 0.07 0.63 -0.75 4.36 4.27 2k4zA17 GLN 18 HB2 -0.02 0.04 0.17 -0.04 2.15 2.29 2k4zA17 GLN 18 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 2k4zA17 GLN 18 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 2k4zA17 GLN 18 HG3 -0.02 0.16 0.03 -0.04 2.39 2.51 2k4zA17 GLN 18 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 2k4zA17 GLN 18 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 2k4zA17 GLY 19 H -0.07 0.60 -0.03 -0.55 8.43 8.39 2k4zA17 GLY 19 HA2 -0.03 0.07 0.54 -0.51 4.01 4.08 2k4zA17 GLY 19 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.79 2k4zA17 GLY 20 H -0.11 0.34 -0.28 -0.55 8.43 7.84 2k4zA17 GLY 20 HA2 -0.07 0.06 0.29 -0.51 4.01 3.78 2k4zA17 GLY 20 HA3 -0.05 0.20 0.76 -0.51 4.01 4.40 2k4zA17 THR 21 H -0.19 0.23 -0.07 -0.55 8.28 7.70 2k4zA17 THR 21 HA -0.12 0.13 0.51 -0.75 4.39 4.16 2k4zA17 THR 21 HB -0.21 0.01 0.19 -0.04 4.32 4.26 2k4zA17 THR 21 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.12 2k4zA17 GLU 22 H -0.17 0.20 -0.77 -0.55 8.60 7.31 2k4zA17 GLU 22 HA -0.24 0.08 0.26 -0.75 4.29 3.64 2k4zA17 GLU 22 HB2 -0.09 0.01 -0.01 -0.04 2.09 1.96 2k4zA17 GLU 22 HB3 -0.13 -0.02 -0.23 -0.04 1.99 1.57 2k4zA17 GLU 22 HG2 -0.08 0.04 -0.07 -0.04 2.34 2.19 2k4zA17 GLU 22 HG3 -0.06 0.02 -0.27 -0.04 2.34 1.99 2k4zA17 GLY 23 H -0.09 0.17 -0.34 -0.55 8.43 7.63 2k4zA17 GLY 23 HA2 -0.03 0.13 0.58 -0.51 4.01 4.18 2k4zA17 GLY 23 HA3 -0.03 0.01 0.26 -0.51 4.01 3.73 2k4zA17 MET 24 H -0.07 0.36 -0.64 -0.55 8.47 7.58 2k4zA17 MET 24 HA 0.02 0.07 0.92 -0.75 4.52 4.78 2k4zA17 MET 24 HB2 0.03 0.07 0.08 -0.04 2.15 2.30 2k4zA17 MET 24 HB3 0.08 0.11 -0.18 -0.04 2.03 2.00 2k4zA17 MET 24 HG2 0.01 -0.00 -0.18 -0.04 2.63 2.42 2k4zA17 MET 24 HG3 -0.02 -0.13 -0.27 -0.04 2.56 2.11 2k4zA17 MET 24 HE3 0.05 0.00 -0.24 -0.04 2.10 1.87 2k4zA17 CYS 25 H 0.04 0.11 0.14 -0.55 8.50 8.24 2k4zA17 CYS 25 HA 0.09 0.11 0.36 -0.75 4.58 4.39 2k4zA17 CYS 25 HB2 0.02 0.02 0.02 -0.04 2.97 2.98 2k4zA17 CYS 25 HB3 0.01 -0.05 -0.11 -0.04 2.97 2.77 2k4zA17 LEU 26 H 0.06 0.35 0.24 -0.55 8.37 8.48 2k4zA17 LEU 26 HA -0.18 0.08 0.46 -0.75 4.35 3.96 2k4zA17 LEU 26 HB2 -0.07 0.02 0.07 -0.04 1.64 1.62 2k4zA17 LEU 26 HB3 -0.08 0.05 0.21 -0.04 1.64 1.78 2k4zA17 LEU 26 HG -0.25 -0.00 -0.41 -0.04 1.64 0.93 2k4zA17 LEU 26 HD13 -0.74 0.01 -0.29 -0.04 0.93 -0.14 2k4zA17 LEU 26 HD23 -0.17 -0.02 -0.14 -0.04 0.89 0.52 2k4zA17 ARG 27 H -0.17 0.70 0.44 -0.55 8.46 8.88 2k4zA17 ARG 27 HA -0.18 0.31 1.07 -0.75 4.34 4.79 2k4zA17 ARG 27 HB2 -0.11 -0.04 0.03 -0.04 1.90 1.74 2k4zA17 ARG 27 HB3 -0.16 0.05 0.15 -0.04 1.80 1.80 2k4zA17 ARG 27 HG2 -0.32 -0.04 -0.13 -0.04 1.67 1.13 2k4zA17 ARG 27 HG3 -0.36 0.06 0.05 -0.04 1.67 1.38 2k4zA17 ARG 27 HD2 -0.09 -0.12 -0.00 -0.04 3.22 2.97 2k4zA17 ARG 27 HD3 -0.09 0.03 -0.02 -0.04 3.22 3.10 2k4zA17 LEU 28 H -0.27 0.30 0.18 -0.55 8.37 8.03 2k4zA17 LEU 28 HA -0.20 0.16 0.94 -0.75 4.35 4.49 2k4zA17 LEU 28 HB2 -0.22 -0.03 0.07 -0.04 1.64 1.42 2k4zA17 LEU 28 HB3 -0.13 0.04 -0.12 -0.04 1.64 1.39 2k4zA17 LEU 28 HG -0.29 0.01 -0.18 -0.04 1.64 1.14 2k4zA17 LEU 28 HD13 -0.69 0.00 -0.13 -0.04 0.93 0.07 2k4zA17 LEU 28 HD23 -0.16 0.01 -0.26 -0.04 0.89 0.45 2k4zA17 ALA 29 H -0.20 0.84 0.34 -0.55 8.40 8.84 2k4zA17 ALA 29 HA -0.39 0.09 0.96 -0.75 4.34 4.25 2k4zA17 ALA 29 HB3 -0.12 -0.00 0.05 -0.04 1.41 1.29 2k4zA17 ALA 30 H 0.17 0.19 0.14 -0.55 8.40 8.35 2k4zA17 ALA 30 HA -0.18 0.33 1.02 -0.75 4.34 4.75 2k4zA17 ALA 30 HB3 -0.10 -0.01 -0.08 -0.04 1.41 1.18 2k4zA17 GLY 31 H -0.26 0.58 0.21 -0.55 8.43 8.41 2k4zA17 GLY 31 HA2 -0.07 0.15 0.77 -0.51 4.01 4.36 2k4zA17 GLY 31 HA3 -0.08 -0.00 0.30 -0.51 4.01 3.72 2k4zA17 ARG 32 H -0.07 0.20 0.06 -0.55 8.46 8.09 2k4zA17 ARG 32 HA -0.08 0.14 0.98 -0.75 4.34 4.63 2k4zA17 ARG 32 HB2 -0.04 -0.00 0.19 -0.04 1.90 2.01 2k4zA17 ARG 32 HB3 -0.03 0.02 0.01 -0.04 1.80 1.76 2k4zA17 ARG 32 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 2k4zA17 ARG 32 HG3 -0.06 -0.00 0.03 -0.04 1.67 1.59 2k4zA17 ARG 32 HD2 -0.01 0.06 0.06 -0.04 3.22 3.29 2k4zA17 ARG 32 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2k4zA17 ASN 33 H -0.05 0.76 0.29 -0.55 8.53 8.98 2k4zA17 ASN 33 HA -0.03 0.11 0.46 -0.75 4.76 4.55 2k4zA17 ASN 33 HB2 -0.02 -0.27 0.22 -0.04 2.88 2.77 2k4zA17 ASN 33 HB3 -0.02 0.05 0.02 -0.04 2.79 2.80 2k4zA17 ASN 33 HD21 -0.03 -0.17 0.01 -0.04 7.03 6.80 2k4zA17 ASN 33 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 2k4zA17 PRO 34 HA -0.01 0.02 0.36 -0.51 4.44 4.29 2k4zA17 PRO 34 HB2 -0.01 0.02 0.14 -0.04 2.28 2.39 2k4zA17 PRO 34 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2k4zA17 PRO 34 HG2 -0.01 0.02 0.11 -0.04 2.03 2.10 2k4zA17 PRO 34 HG3 -0.02 0.07 0.12 -0.04 2.03 2.17 2k4zA17 PRO 34 HD2 -0.02 0.06 0.18 -0.04 3.68 3.87 2k4zA17 PRO 34 HD3 -0.02 0.25 0.31 -0.04 3.65 4.14 2k4zA17 ASP 35 H -0.00 0.14 0.21 -0.55 8.40 8.20 2k4zA17 ASP 35 HA -0.00 0.01 0.34 -0.75 4.63 4.23 2k4zA17 ASP 35 HB2 -0.00 0.20 -0.05 -0.04 2.71 2.82 2k4zA17 ASP 35 HB3 -0.00 -0.01 0.22 -0.04 2.70 2.87 2k4zA17 GLY 36 H -0.01 0.49 -0.44 -0.55 8.43 7.93 2k4zA17 GLY 36 HA2 -0.00 0.19 0.88 -0.51 4.01 4.57 2k4zA17 GLY 36 HA3 -0.01 -0.10 0.22 -0.51 4.01 3.61 2k4zA17 SER 37 H -0.02 0.09 0.16 -0.55 8.46 8.15 2k4zA17 SER 37 HA -0.00 0.25 0.90 -0.75 4.49 4.88 2k4zA17 SER 37 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 2k4zA17 SER 37 HB3 0.00 0.05 -0.08 -0.04 3.93 3.86 2k4zA17 ILE 38 H -0.01 0.20 0.15 -0.55 8.25 8.04 2k4zA17 ILE 38 HA -0.13 0.41 1.24 -0.75 4.18 4.95 2k4zA17 ILE 38 HB -0.02 -0.02 0.15 -0.04 1.89 1.96 2k4zA17 ILE 38 HG12 -0.06 -0.01 0.02 -0.04 1.49 1.40 2k4zA17 ILE 38 HG13 -0.01 -0.06 -0.25 -0.04 1.21 0.84 2k4zA17 ILE 38 HG23 -0.47 -0.00 -0.22 -0.04 0.93 0.19 2k4zA17 ILE 38 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 2k4zA17 ASP 39 H -0.18 0.67 0.30 -0.55 8.40 8.64 2k4zA17 ASP 39 HA -0.10 0.11 0.73 -0.75 4.63 4.62 2k4zA17 ASP 39 HB2 -0.11 -0.02 0.12 -0.04 2.71 2.66 2k4zA17 ASP 39 HB3 -0.08 0.03 -0.07 -0.04 2.70 2.55 2k4zA17 TYR 40 H -0.06 0.20 0.17 -0.55 8.29 8.06 2k4zA17 TYR 40 HA -0.27 0.19 0.96 -0.75 4.56 4.68 2k4zA17 TYR 40 HB2 -0.75 -0.01 0.14 -0.04 3.06 2.41 2k4zA17 TYR 40 HB3 -1.55 -0.02 -0.06 -0.04 2.98 1.31 2k4zA17 TYR 40 HD2 -0.28 0.00 -0.07 -0.04 7.15 6.76 2k4zA17 TYR 40 HE2 0.03 0.03 -0.08 -0.04 6.85 6.78 2k4zA17 ARG 41 H -0.09 0.72 0.19 -0.55 8.46 8.73 2k4zA17 ARG 41 HA -0.01 0.14 0.98 -0.75 4.34 4.70 2k4zA17 ARG 41 HB2 -0.03 -0.01 -0.14 -0.04 1.90 1.68 2k4zA17 ARG 41 HB3 -0.06 0.11 0.11 -0.04 1.80 1.92 2k4zA17 ARG 41 HG2 -0.06 -0.05 -0.19 -0.04 1.67 1.32 2k4zA17 ARG 41 HG3 -0.03 0.04 -0.10 -0.04 1.67 1.54 2k4zA17 ARG 41 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.11 2k4zA17 ARG 41 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2k4zA17 MET 42 H 0.01 0.21 0.10 -0.55 8.47 8.24 2k4zA17 MET 42 HA -0.14 0.21 1.01 -0.75 4.52 4.85 2k4zA17 MET 42 HB2 -0.08 -0.01 0.08 -0.04 2.15 2.10 2k4zA17 MET 42 HB3 -0.18 0.01 -0.07 -0.04 2.03 1.74 2k4zA17 MET 42 HG2 0.08 0.02 -0.21 -0.04 2.63 2.48 2k4zA17 MET 42 HG3 0.25 -0.01 -0.18 -0.04 2.56 2.57 2k4zA17 MET 42 HE3 -0.23 -0.00 -0.07 -0.04 2.10 1.76 2k4zA17 GLY 43 H -0.22 0.72 0.31 -0.55 8.43 8.69 2k4zA17 GLY 43 HA2 -0.25 0.11 0.83 -0.51 4.01 4.19 2k4zA17 GLY 43 HA3 -0.12 0.04 0.23 -0.51 4.01 3.65 2k4zA17 PHE 44 H -0.12 0.13 0.13 -0.55 8.34 7.92 2k4zA17 PHE 44 HA -0.05 0.12 0.61 -0.75 4.62 4.54 2k4zA17 PHE 44 HB2 -0.02 -0.09 0.15 -0.04 3.15 3.15 2k4zA17 PHE 44 HB3 -0.03 0.25 -0.01 -0.04 3.06 3.23 2k4zA17 PHE 44 HD2 -0.03 0.10 -0.02 -0.04 7.28 7.29 2k4zA17 PHE 44 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.23 2k4zA17 PHE 44 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 2k4zA17 ASP 45 H 0.06 0.79 0.24 -0.55 8.40 8.95 2k4zA17 ASP 45 HA 0.03 0.17 0.82 -0.75 4.63 4.90 2k4zA17 ASP 45 HB2 -0.04 0.06 -0.21 -0.04 2.71 2.48 2k4zA17 ASP 45 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.65 2k4zA17 ASP 46 H 0.01 0.12 0.13 -0.55 8.40 8.11 2k4zA17 ASP 46 HA 0.01 0.14 0.76 -0.75 4.63 4.79 2k4zA17 ASP 46 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 2k4zA17 ASP 46 HB3 0.01 0.04 -0.06 -0.04 2.70 2.65 2k4zA17 LEU 47 H 0.01 0.18 0.17 -0.55 8.37 8.18 2k4zA17 LEU 47 HA -0.00 0.07 0.42 -0.75 4.35 4.08 2k4zA17 LEU 47 HB2 0.01 -0.02 0.11 -0.04 1.64 1.69 2k4zA17 LEU 47 HB3 0.00 0.01 0.16 -0.04 1.64 1.77 2k4zA17 LEU 47 HG -0.01 -0.00 -0.09 -0.04 1.64 1.50 2k4zA17 LEU 47 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 2k4zA17 LEU 47 HD23 -0.00 0.01 -0.36 -0.04 0.89 0.50 2k4zA17 THR 48 H 0.00 0.19 0.23 -0.55 8.28 8.16 2k4zA17 THR 48 HA 0.00 0.23 0.90 -0.75 4.39 4.76 2k4zA17 THR 48 HB 0.01 -0.19 0.03 -0.04 4.32 4.12 2k4zA17 THR 48 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 2k4zA17 GLU 49 H 0.00 0.18 0.14 -0.55 8.60 8.38 2k4zA17 GLU 49 HA 0.00 0.19 0.31 -0.75 4.29 4.04 2k4zA17 GLU 49 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2k4zA17 GLU 49 HB3 0.00 0.05 0.13 -0.04 1.99 2.14 2k4zA17 GLU 49 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 2k4zA17 GLU 49 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 2k4zA17 ASP 50 H 0.00 -0.07 -0.40 -0.55 8.40 7.39 2k4zA17 ASP 50 HA 0.00 0.21 0.69 -0.75 4.63 4.78 2k4zA17 ASP 50 HB2 0.01 -0.06 0.01 -0.04 2.71 2.63 2k4zA17 ASP 50 HB3 0.00 0.01 0.07 -0.04 2.70 2.75 2k4zA17 ASP 51 H 0.00 0.10 -0.31 -0.55 8.40 7.65 2k4zA17 ASP 51 HA 0.00 -0.00 0.31 -0.75 4.63 4.19 2k4zA17 ASP 51 HB2 -0.01 0.19 -0.03 -0.04 2.71 2.81 2k4zA17 ASP 51 HB3 -0.02 -0.10 -0.35 -0.04 2.70 2.19 2k4zA17 ILE 52 H -0.04 0.59 0.03 -0.55 8.25 8.28 2k4zA17 ILE 52 HA -0.11 0.11 0.62 -0.75 4.18 4.05 2k4zA17 ILE 52 HB -0.13 0.01 0.18 -0.04 1.89 1.90 2k4zA17 ILE 52 HG12 -0.09 0.01 0.02 -0.04 1.49 1.39 2k4zA17 ILE 52 HG13 -0.05 0.02 0.13 -0.04 1.21 1.27 2k4zA17 ILE 52 HG23 -0.52 0.01 -0.18 -0.04 0.93 0.20 2k4zA17 ILE 52 HD13 -0.06 -0.01 0.03 -0.04 0.88 0.80 2k4zA17 ARG 53 H -0.09 0.18 0.15 -0.55 8.46 8.14 2k4zA17 ARG 53 HA -0.05 0.25 0.67 -0.75 4.34 4.45 2k4zA17 ARG 53 HB2 -0.01 0.01 0.17 -0.04 1.90 2.02 2k4zA17 ARG 53 HB3 -0.00 -0.04 -0.00 -0.04 1.80 1.71 2k4zA17 ARG 53 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.48 2k4zA17 ARG 53 HG3 -0.02 0.04 -0.12 -0.04 1.67 1.54 2k4zA17 ARG 53 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2k4zA17 ARG 53 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 2k4zA17 LEU 54 H -0.06 0.98 0.37 -0.55 8.37 9.11 2k4zA17 LEU 54 HA 0.00 0.11 0.93 -0.75 4.35 4.65 2k4zA17 LEU 54 HB2 -0.07 0.03 -0.03 -0.04 1.64 1.53 2k4zA17 LEU 54 HB3 -0.08 -0.05 0.21 -0.04 1.64 1.68 2k4zA17 LEU 54 HG 0.04 -0.04 -0.18 -0.04 1.64 1.43 2k4zA17 LEU 54 HD13 0.07 0.02 0.07 -0.04 0.93 1.04 2k4zA17 LEU 54 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2k4zA17 THR 55 H 0.03 0.22 0.06 -0.55 8.28 8.05 2k4zA17 THR 55 HA 0.02 0.13 0.93 -0.75 4.39 4.72 2k4zA17 THR 55 HB 0.03 -0.02 0.14 -0.04 4.32 4.43 2k4zA17 THR 55 HG23 0.02 0.07 -0.13 -0.04 1.22 1.13 2k4zA17 SER 56 H 0.04 0.67 0.25 -0.55 8.46 8.87 2k4zA17 SER 56 HA 0.05 0.18 0.74 -0.75 4.49 4.70 2k4zA17 SER 56 HB2 0.05 -0.13 0.25 -0.04 3.95 4.09 2k4zA17 SER 56 HB3 0.08 0.11 0.13 -0.04 3.93 4.20 2k4zA17 GLU 57 H 0.04 0.15 0.15 -0.55 8.60 8.39 2k4zA17 GLU 57 HA 0.02 0.19 0.50 -0.75 4.29 4.24 2k4zA17 GLU 57 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 2k4zA17 GLU 57 HB3 0.02 0.04 0.16 -0.04 1.99 2.17 2k4zA17 GLU 57 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 2k4zA17 GLU 57 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 2k4zA17 GLY 58 H 0.03 -0.13 -0.54 -0.55 8.43 7.25 2k4zA17 GLY 58 HA2 0.02 0.20 0.61 -0.51 4.01 4.33 2k4zA17 GLY 58 HA3 0.02 0.01 0.18 -0.51 4.01 3.71 2k4zA17 VAL 59 H 0.04 -0.06 0.09 -0.55 8.24 7.76 2k4zA17 VAL 59 HA 0.04 0.19 0.62 -0.75 4.13 4.22 2k4zA17 VAL 59 HB 0.05 -0.06 0.07 -0.04 2.12 2.14 2k4zA17 VAL 59 HG13 0.05 0.03 -0.15 -0.04 0.97 0.87 2k4zA17 VAL 59 HG23 0.05 -0.02 -0.00 -0.04 0.95 0.94 2k4zA17 GLU 60 H 0.03 0.20 0.20 -0.55 8.60 8.50 2k4zA17 GLU 60 HA 0.01 0.22 1.01 -0.75 4.29 4.78 2k4zA17 GLU 60 HB2 0.01 0.04 -0.00 -0.04 2.09 2.10 2k4zA17 GLU 60 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 2k4zA17 GLU 60 HG2 -0.01 0.01 -0.32 -0.04 2.34 1.98 2k4zA17 GLU 60 HG3 0.00 -0.02 -0.15 -0.04 2.34 2.13 2k4zA17 ILE 61 H -0.03 0.62 0.24 -0.55 8.25 8.53 2k4zA17 ILE 61 HA -0.08 0.26 1.04 -0.75 4.18 4.64 2k4zA17 ILE 61 HB -0.13 -0.01 0.15 -0.04 1.89 1.85 2k4zA17 ILE 61 HG12 -0.12 0.02 -0.17 -0.04 1.49 1.17 2k4zA17 ILE 61 HG13 -0.05 -0.03 -0.37 -0.04 1.21 0.72 2k4zA17 ILE 61 HG23 -0.26 0.01 -0.19 -0.04 0.93 0.45 2k4zA17 ILE 61 HD13 -0.20 -0.01 -0.11 -0.04 0.88 0.51 2k4zA17 VAL 62 H -0.09 0.78 0.18 -0.55 8.24 8.56 2k4zA17 VAL 62 HA -0.07 0.33 0.88 -0.75 4.13 4.52 2k4zA17 VAL 62 HB -0.04 -0.08 -0.13 -0.04 2.12 1.83 2k4zA17 VAL 62 HG13 -0.02 -0.00 -0.25 -0.04 0.97 0.65 2k4zA17 VAL 62 HG23 -0.05 -0.02 -0.23 -0.04 0.95 0.61 2k4zA17 ILE 63 H -0.08 0.75 0.12 -0.55 8.25 8.50 2k4zA17 ILE 63 HA -0.07 0.15 1.03 -0.75 4.18 4.54 2k4zA17 ILE 63 HB -0.07 0.03 0.14 -0.04 1.89 1.94 2k4zA17 ILE 63 HG12 -0.18 0.01 -0.12 -0.04 1.49 1.17 2k4zA17 ILE 63 HG13 -0.16 -0.04 -0.43 -0.04 1.21 0.55 2k4zA17 ILE 63 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 2k4zA17 ILE 63 HD13 -0.20 0.01 -0.11 -0.04 0.88 0.53 2k4zA17 ALA 64 H 0.13 0.21 0.08 -0.55 8.40 8.28 2k4zA17 ALA 64 HA 0.04 0.19 0.60 -0.75 4.34 4.41 2k4zA17 ALA 64 HB3 0.16 0.02 0.09 -0.04 1.41 1.64 2k4zA17 PRO 65 HA -0.00 0.11 0.38 -0.51 4.44 4.42 2k4zA17 PRO 65 HB2 -0.03 0.02 0.02 -0.04 2.28 2.26 2k4zA17 PRO 65 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 2k4zA17 PRO 65 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2k4zA17 PRO 65 HG3 -0.00 0.12 0.15 -0.04 2.03 2.25 2k4zA17 PRO 65 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 2k4zA17 PRO 65 HD3 0.01 0.33 0.28 -0.04 3.65 4.22 2k4zA17 ASP 66 H -0.09 0.06 -0.48 -0.55 8.40 7.34 2k4zA17 ASP 66 HA -0.16 0.11 0.36 -0.75 4.63 4.19 2k4zA17 ASP 66 HB2 -0.77 0.02 -0.04 -0.04 2.71 1.88 2k4zA17 ASP 66 HB3 -0.36 0.06 0.06 -0.04 2.70 2.41 2k4zA17 TYR 67 H -0.02 0.47 -0.24 -0.55 8.29 7.95 2k4zA17 TYR 67 HA -0.04 0.20 0.70 -0.75 4.56 4.67 2k4zA17 TYR 67 HB2 -0.05 0.02 0.10 -0.04 3.06 3.08 2k4zA17 TYR 67 HB3 -0.05 0.03 0.13 -0.04 2.98 3.05 2k4zA17 TYR 67 HD2 -0.05 -0.11 0.15 -0.04 7.15 7.09 2k4zA17 TYR 67 HE2 -0.04 -0.02 0.00 -0.04 6.85 6.76 2k4zA17 VAL 68 H 0.05 0.25 -0.16 -0.55 8.24 7.83 2k4zA17 VAL 68 HA 0.04 0.05 0.25 -0.75 4.13 3.72 2k4zA17 VAL 68 HB 0.01 0.12 0.11 -0.04 2.12 2.32 2k4zA17 VAL 68 HG13 0.03 0.00 -0.08 -0.04 0.97 0.87 2k4zA17 VAL 68 HG23 0.01 0.04 -0.14 -0.04 0.95 0.82 2k4zA17 SER 69 H 0.00 0.25 -0.44 -0.55 8.46 7.73 2k4zA17 SER 69 HA 0.02 0.06 0.26 -0.75 4.49 4.07 2k4zA17 SER 69 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 2k4zA17 SER 69 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 2k4zA17 LEU 70 H 0.04 0.47 -0.67 -0.55 8.37 7.67 2k4zA17 LEU 70 HA 0.01 0.19 0.88 -0.75 4.35 4.68 2k4zA17 LEU 70 HB2 0.01 0.11 -0.05 -0.04 1.64 1.67 2k4zA17 LEU 70 HB3 -0.05 -0.12 -0.01 -0.04 1.64 1.41 2k4zA17 LEU 70 HG -0.02 -0.03 -0.29 -0.04 1.64 1.26 2k4zA17 LEU 70 HD13 -0.04 -0.06 -0.01 -0.04 0.93 0.78 2k4zA17 LEU 70 HD23 -0.02 0.06 -0.06 -0.04 0.89 0.82 2k4zA17 LEU 71 H 0.07 0.35 -0.12 -0.55 8.37 8.12 2k4zA17 LEU 71 HA 0.21 0.19 0.79 -0.75 4.35 4.79 2k4zA17 LEU 71 HB2 0.07 0.03 -0.02 -0.04 1.64 1.67 2k4zA17 LEU 71 HB3 0.12 -0.05 0.07 -0.04 1.64 1.74 2k4zA17 LEU 71 HG 0.07 0.03 -0.37 -0.04 1.64 1.34 2k4zA17 LEU 71 HD13 -0.04 -0.00 -0.19 -0.04 0.93 0.65 2k4zA17 LEU 71 HD23 0.14 0.00 -0.17 -0.04 0.89 0.83 2k4zA17 ASP 72 H 0.10 0.09 -0.21 -0.55 8.40 7.83 2k4zA17 ASP 72 HA 0.12 0.10 0.69 -0.75 4.63 4.79 2k4zA17 ASP 72 HB2 0.06 -0.02 0.06 -0.04 2.71 2.78 2k4zA17 ASP 72 HB3 0.07 0.06 0.06 -0.04 2.70 2.84 2k4zA17 GLN 73 H 0.09 0.22 0.27 -0.55 8.47 8.51 2k4zA17 GLN 73 HA 0.04 0.01 0.32 -0.75 4.36 3.97 2k4zA17 GLN 73 HB2 0.07 0.20 -0.15 -0.04 2.15 2.23 2k4zA17 GLN 73 HB3 0.03 -0.11 0.25 -0.04 2.02 2.15 2k4zA17 GLN 73 HG2 0.05 -0.05 -0.17 -0.04 2.40 2.19 2k4zA17 GLN 73 HG3 0.03 -0.01 -0.06 -0.04 2.39 2.31 2k4zA17 GLN 73 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 2k4zA17 GLN 73 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 2k4zA17 THR 74 H 0.15 0.30 -0.39 -0.55 8.28 7.79 2k4zA17 THR 74 HA 0.09 0.15 0.50 -0.75 4.39 4.38 2k4zA17 THR 74 HB 0.47 0.01 0.01 -0.04 4.32 4.76 2k4zA17 THR 74 HG23 0.20 -0.03 -0.27 -0.04 1.22 1.09 2k4zA17 THR 75 H -0.02 0.86 0.36 -0.55 8.28 8.93 2k4zA17 THR 75 HA -0.28 0.05 1.01 -0.75 4.39 4.41 2k4zA17 THR 75 HB 0.01 -0.06 0.23 -0.04 4.32 4.46 2k4zA17 THR 75 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.03 2k4zA17 LEU 76 H -0.40 0.85 0.30 -0.55 8.37 8.58 2k4zA17 LEU 76 HA -0.30 0.37 1.04 -0.75 4.35 4.71 2k4zA17 LEU 76 HB2 -0.32 0.02 -0.13 -0.04 1.64 1.18 2k4zA17 LEU 76 HB3 -0.25 -0.06 0.13 -0.04 1.64 1.43 2k4zA17 LEU 76 HG 0.03 -0.10 -0.27 -0.04 1.64 1.27 2k4zA17 LEU 76 HD13 -0.47 0.04 -0.11 -0.04 0.93 0.35 2k4zA17 LEU 76 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 2k4zA17 ASP 77 H -0.12 0.63 0.37 -0.55 8.40 8.73 2k4zA17 ASP 77 HA 0.09 0.01 0.75 -0.75 4.63 4.72 2k4zA17 ASP 77 HB2 -0.04 0.05 -0.18 -0.04 2.71 2.49 2k4zA17 ASP 77 HB3 -0.06 0.05 -0.04 -0.04 2.70 2.61 2k4zA17 TYR 78 H 0.02 0.12 0.18 -0.55 8.29 8.06 2k4zA17 TYR 78 HA -0.19 0.37 1.25 -0.75 4.56 5.24 2k4zA17 TYR 78 HB2 -0.57 0.06 -0.20 -0.04 3.06 2.31 2k4zA17 TYR 78 HB3 -0.75 -0.06 -0.13 -0.04 2.98 2.00 2k4zA17 TYR 78 HD2 -0.17 -0.05 -0.11 -0.04 7.15 6.77 2k4zA17 TYR 78 HE2 -0.37 -0.09 -0.24 -0.04 6.85 6.12 2k4zA17 VAL 79 H 0.02 0.70 0.38 -0.55 8.24 8.80 2k4zA17 VAL 79 HA -0.06 0.15 0.79 -0.75 4.13 4.26 2k4zA17 VAL 79 HB -0.03 0.02 0.03 -0.04 2.12 2.11 2k4zA17 VAL 79 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 2k4zA17 VAL 79 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 2k4zA17 GLU 80 H 0.04 0.18 0.11 -0.55 8.60 8.38 2k4zA17 GLU 80 HA -0.17 0.21 0.85 -0.75 4.29 4.43 2k4zA17 GLU 80 HB2 -0.44 -0.04 0.00 -0.04 2.09 1.57 2k4zA17 GLU 80 HB3 -0.10 0.01 0.16 -0.04 1.99 2.01 2k4zA17 GLU 80 HG2 -0.17 0.04 -0.40 -0.04 2.34 1.78 2k4zA17 GLU 80 HG3 -0.45 0.09 -0.05 -0.04 2.34 1.89 2k4zA17 LEU 81 H 0.06 0.32 0.32 -0.55 8.37 8.52 2k4zA17 LEU 81 HA -0.04 0.14 0.72 -0.75 4.35 4.41 2k4zA17 LEU 81 HB2 -0.09 -0.01 0.12 -0.04 1.64 1.62 2k4zA17 LEU 81 HB3 -0.12 0.01 0.01 -0.04 1.64 1.51 2k4zA17 LEU 81 HG 0.02 0.00 -0.06 -0.04 1.64 1.56 2k4zA17 LEU 81 HD13 -0.21 0.00 -0.04 -0.04 0.93 0.64 2k4zA17 LEU 81 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.72 2k4zA17 GLU 82 H 0.03 0.22 0.19 -0.55 8.60 8.50 2k4zA17 GLU 82 HA -0.04 0.26 0.89 -0.75 4.29 4.65 2k4zA17 GLU 82 HB2 0.05 -0.05 0.02 -0.04 2.09 2.08 2k4zA17 GLU 82 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 2k4zA17 GLU 82 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2k4zA17 GLU 82 HG3 -0.02 0.08 -0.05 -0.04 2.34 2.31 2k4zA17 PRO 83 HA -0.09 0.01 0.36 -0.51 4.44 4.20 2k4zA17 PRO 83 HB2 -0.04 0.04 0.08 -0.04 2.28 2.32 2k4zA17 PRO 83 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 2k4zA17 PRO 83 HG2 -0.03 0.03 0.11 -0.04 2.03 2.11 2k4zA17 PRO 83 HG3 -0.03 0.06 0.09 -0.04 2.03 2.11 2k4zA17 PRO 83 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 2k4zA17 PRO 83 HD3 -0.04 0.18 0.14 -0.04 3.65 3.89 2k4zA17 GLY 84 H -0.21 0.14 0.24 -0.55 8.43 8.05 2k4zA17 GLY 84 HA2 -0.16 -0.02 0.32 -0.51 4.01 3.63 2k4zA17 GLY 84 HA3 -0.08 0.15 0.55 -0.51 4.01 4.13 2k4zA17 GLN 85 H -0.24 0.60 -0.12 -0.55 8.47 8.16 2k4zA17 GLN 85 HA -0.13 0.16 0.94 -0.75 4.36 4.59 2k4zA17 GLN 85 HB2 0.02 -0.09 0.01 -0.04 2.15 2.05 2k4zA17 GLN 85 HB3 -0.07 0.02 -0.06 -0.04 2.02 1.88 2k4zA17 GLN 85 HG2 -0.04 0.08 -0.10 -0.04 2.40 2.30 2k4zA17 GLN 85 HG3 -0.03 0.06 -0.43 -0.04 2.39 1.95 2k4zA17 GLN 85 HE21 0.00 0.03 -0.05 -0.04 6.97 6.92 2k4zA17 GLN 85 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.63 2k4zA17 PHE 86 H 0.01 0.20 0.09 -0.55 8.34 8.08 2k4zA17 PHE 86 HA 0.01 0.20 0.84 -0.75 4.62 4.92 2k4zA17 PHE 86 HB2 -0.08 0.00 0.04 -0.04 3.15 3.07 2k4zA17 PHE 86 HB3 0.09 -0.00 -0.14 -0.04 3.06 2.97 2k4zA17 PHE 86 HD2 -0.01 -0.00 -0.21 -0.04 7.28 7.02 2k4zA17 PHE 86 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 2k4zA17 PHE 86 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 2k4zA17 HIS 87 H 0.17 0.82 0.45 -0.55 8.41 9.31 2k4zA17 HIS 87 HA 0.01 0.16 0.94 -0.75 4.63 4.99 2k4zA17 HIS 87 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 2k4zA17 HIS 87 HB3 0.06 0.10 0.01 -0.04 3.20 3.33 2k4zA17 HIS 87 HD2 -0.03 -0.02 -0.12 -0.04 6.97 6.75 2k4zA17 HIS 87 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 2k4zA17 PHE 88 H 0.23 0.17 0.15 -0.55 8.34 8.34 2k4zA17 PHE 88 HA -0.01 0.15 0.85 -0.75 4.62 4.85 2k4zA17 PHE 88 HB2 -0.07 0.01 0.13 -0.04 3.15 3.18 2k4zA17 PHE 88 HB3 -0.32 0.05 -0.05 -0.04 3.06 2.69 2k4zA17 PHE 88 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 2k4zA17 PHE 88 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.21 2k4zA17 PHE 88 HZ -0.13 -0.02 -0.12 -0.04 7.32 7.01 2k4zA17 ILE 89 H -0.07 0.82 0.49 -0.55 8.25 8.94 2k4zA17 ILE 89 HA -0.06 0.17 0.92 -0.75 4.18 4.46 2k4zA17 ILE 89 HB -0.04 0.02 -0.02 -0.04 1.89 1.82 2k4zA17 ILE 89 HG12 -0.06 0.13 0.06 -0.04 1.49 1.58 2k4zA17 ILE 89 HG13 -0.09 -0.06 -0.05 -0.04 1.21 0.97 2k4zA17 ILE 89 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.77 2k4zA17 ILE 89 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 2k4zA17 PHE 90 H 0.08 0.18 0.11 -0.55 8.34 8.16 2k4zA17 PHE 90 HA -0.19 0.36 1.01 -0.75 4.62 5.05 2k4zA17 PHE 90 HB2 -0.62 -0.01 0.16 -0.04 3.15 2.65 2k4zA17 PHE 90 HB3 -0.93 0.02 -0.05 -0.04 3.06 2.05 2k4zA17 PHE 90 HD2 -0.17 0.01 -0.08 -0.04 7.28 6.99 2k4zA17 PHE 90 HE2 0.09 0.02 -0.11 -0.04 7.38 7.34 2k4zA17 PHE 90 HZ 0.04 -0.04 -0.14 -0.04 7.32 7.13 2k4zA17 LEU 91 H -0.03 0.76 0.28 -0.55 8.37 8.83 2k4zA17 LEU 91 HA 0.07 0.13 0.82 -0.75 4.35 4.62 2k4zA17 LEU 91 HB2 0.12 -0.02 0.13 -0.04 1.64 1.83 2k4zA17 LEU 91 HB3 0.37 0.03 -0.05 -0.04 1.64 1.95 2k4zA17 LEU 91 HG -0.04 -0.05 -0.22 -0.04 1.64 1.29 2k4zA17 LEU 91 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2k4zA17 LEU 91 HD23 -0.19 0.03 -0.10 -0.04 0.89 0.58 2k4zA17 ASN 92 H 0.21 0.21 0.16 -0.55 8.53 8.57 2k4zA17 ASN 92 HA 0.12 0.54 1.05 -0.75 4.76 5.71 2k4zA17 ASN 92 HB2 0.13 -0.14 0.04 -0.04 2.88 2.88 2k4zA17 ASN 92 HB3 0.17 0.10 -0.17 -0.04 2.79 2.85 2k4zA17 ASN 92 HD21 0.22 0.03 -0.23 -0.04 7.03 7.01 2k4zA17 ASN 92 HD22 0.24 0.01 -0.01 -0.04 7.74 7.94 2k4zA17 PRO 93 HA 0.08 0.08 0.58 -0.51 4.44 4.67 2k4zA17 PRO 93 HB2 -0.14 0.05 0.00 -0.04 2.28 2.16 2k4zA17 PRO 93 HB3 -0.56 0.03 0.05 -0.04 2.02 1.50 2k4zA17 PRO 93 HG2 -0.07 0.02 0.03 -0.04 2.03 1.96 2k4zA17 PRO 93 HG3 -0.21 0.03 0.04 -0.04 2.03 1.85 2k4zA17 PRO 93 HD2 0.01 0.13 0.35 -0.04 3.68 4.13 2k4zA17 PRO 93 HD3 -0.08 0.20 0.17 -0.04 3.65 3.91 2k4zA17 ARG 94 H 0.05 0.08 -0.12 -0.55 8.46 7.92 2k4zA17 ARG 94 HA 0.03 0.12 0.48 -0.75 4.34 4.22 2k4zA17 ARG 94 HB2 0.04 -0.02 0.03 -0.04 1.90 1.90 2k4zA17 ARG 94 HB3 0.06 -0.01 0.02 -0.04 1.80 1.84 2k4zA17 ARG 94 HG2 0.04 0.01 -0.23 -0.04 1.67 1.45 2k4zA17 ARG 94 HG3 0.03 0.01 0.02 -0.04 1.67 1.68 2k4zA17 ARG 94 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 2k4zA17 ARG 94 HD3 0.05 0.03 -0.08 -0.04 3.22 3.17 2k4zA17 ASP 95 H 0.09 -0.01 -0.14 -0.55 8.40 7.78 2k4zA17 ASP 95 HA 0.05 0.25 0.77 -0.75 4.63 4.95 2k4zA17 ASP 95 HB2 0.10 -0.03 0.04 -0.04 2.71 2.78 2k4zA17 ASP 95 HB3 0.07 0.06 0.08 -0.04 2.70 2.86 2k4zA17 PRO 96 HA 0.06 0.05 0.26 -0.51 4.44 4.30 2k4zA17 PRO 96 HB2 0.04 0.04 0.11 -0.04 2.28 2.42 2k4zA17 PRO 96 HB3 0.03 0.04 0.14 -0.04 2.02 2.20 2k4zA17 PRO 96 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 2k4zA17 PRO 96 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 2k4zA17 PRO 96 HD2 0.05 0.11 0.11 -0.04 3.68 3.90 2k4zA17 PRO 96 HD3 0.04 0.14 0.23 -0.04 3.65 4.01 2k4zA17 THR 97 H 0.10 0.36 -0.92 -0.55 8.28 7.27 2k4zA17 THR 97 HA 0.03 0.11 0.63 -0.75 4.39 4.40 2k4zA17 THR 97 HB 0.15 0.23 0.23 -0.04 4.32 4.88 2k4zA17 THR 97 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 2k4zA17 TYR 98 H 0.20 0.32 0.16 -0.55 8.29 8.41 2k4zA17 TYR 98 HA 0.01 0.11 0.69 -0.75 4.56 4.62 2k4zA17 TYR 98 HB2 0.02 0.02 0.13 -0.04 3.06 3.19 2k4zA17 TYR 98 HB3 0.01 0.12 -0.11 -0.04 2.98 2.96 2k4zA17 TYR 98 HD2 0.01 0.04 -0.32 -0.04 7.15 6.84 2k4zA17 TYR 98 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 2k4zA17 ARG 99 H 0.12 -0.02 -0.14 -0.55 8.46 7.86 2k4zA17 ARG 99 HA 0.06 0.00 0.30 -0.75 4.34 3.95 2k4zA17 ARG 99 HB2 0.04 -0.02 -0.10 -0.04 1.90 1.77 2k4zA17 ARG 99 HB3 0.05 0.30 0.35 -0.04 1.80 2.46 2k4zA17 ARG 99 HG2 0.04 0.02 -0.45 -0.04 1.67 1.23 2k4zA17 ARG 99 HG3 0.03 -0.02 -0.06 -0.04 1.67 1.58 2k4zA17 ARG 99 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 2k4zA17 ARG 99 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 2k4zA17 PRO 100 HA 0.04 0.11 0.44 -0.51 4.44 4.51 2k4zA17 PRO 100 HB2 0.02 0.05 -0.01 -0.04 2.28 2.29 2k4zA17 PRO 100 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 2k4zA17 PRO 100 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 2k4zA17 PRO 100 HG3 0.03 0.03 0.05 -0.04 2.03 2.11 2k4zA17 PRO 100 HD2 0.04 0.06 0.14 -0.04 3.68 3.88 2k4zA17 PRO 100 HD3 0.05 0.11 0.08 -0.04 3.65 3.84 2k4zA17 PRO 101 HA 0.02 0.03 0.50 -0.51 4.44 4.48 2k4zA17 PRO 101 HB2 0.02 0.01 -0.03 -0.04 2.28 2.23 2k4zA17 PRO 101 HB3 0.02 0.00 0.10 -0.04 2.02 2.11 2k4zA17 PRO 101 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 2k4zA17 PRO 101 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 2k4zA17 PRO 101 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 2k4zA17 PRO 101 HD3 0.04 0.30 0.32 -0.04 3.65 4.28 2k4zA17 SER 102 H 0.02 0.09 0.18 -0.55 8.46 8.20 2k4zA17 SER 102 HA 0.01 0.16 0.79 -0.75 4.49 4.70 2k4zA17 SER 102 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2k4zA17 SER 102 HB3 0.01 0.00 0.12 -0.04 3.93 4.03 2k4zA17 GLY 103 H 0.01 0.10 0.11 -0.55 8.43 8.10 2k4zA17 GLY 103 HA2 0.01 0.21 0.85 -0.51 4.01 4.57 2k4zA17 GLY 103 HA3 0.01 0.01 0.33 -0.51 4.01 3.84 2k4zA17 GLY 104 H 0.01 0.11 0.05 -0.55 8.43 8.04 2k4zA17 GLY 104 HA2 0.01 0.27 0.74 -0.51 4.01 4.52 2k4zA17 GLY 104 HA3 0.00 0.06 0.15 -0.51 4.01 3.72