============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 33 1.000 4.758 -3.609 -4.278 -99.200 -91.000 HIS 36 0.900 13.579 -9.344 -0.385 -99.200 -91.000 HIS 45 0.900 -1.603 -9.556 3.579 -99.200 -91.000 PHE 47 1.000 1.576 -2.383 -4.542 -99.200 -91.000 HIS 48 0.900 -4.600 0.579 -0.965 -99.200 -91.000 HIS 50 0.900 -1.777 5.231 1.718 -99.200 -91.000 HIS 73 0.900 -6.440 4.375 0.403 -99.200 -91.000 HIS 82 0.900 -9.981 1.300 -1.832 -99.200 -91.000 HIS 90 0.900 -9.500 6.601 -2.059 -99.200 -91.000 HIS 128 0.900 -2.814 -0.158 3.298 -99.200 -91.000 TYR 148 0.840 2.931 -7.136 9.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4wA17 ALA 1 HA 0.01 -0.01 0.21 -0.75 4.34 3.79 2k4wA17 ALA 1 HB3 0.01 -0.04 0.09 -0.04 1.41 1.43 2k4wA17 SER 2 H 0.01 0.24 0.20 -0.55 8.46 8.37 2k4wA17 SER 2 HA 0.02 0.20 0.91 -0.75 4.49 4.87 2k4wA17 SER 2 HB2 0.00 -0.05 -0.05 -0.04 3.95 3.81 2k4wA17 SER 2 HB3 -0.00 0.05 0.06 -0.04 3.93 3.99 2k4wA17 GLU 3 H 0.02 0.89 0.34 -0.55 8.60 9.30 2k4wA17 GLU 3 HA 0.01 0.05 0.55 -0.75 4.29 4.15 2k4wA17 GLU 3 HB2 0.03 0.09 -0.04 -0.04 2.09 2.13 2k4wA17 GLU 3 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 2k4wA17 GLU 3 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.25 2k4wA17 GLU 3 HG3 0.03 0.04 -0.30 -0.04 2.34 2.07 2k4wA17 LYS 4 H 0.00 0.17 0.16 -0.55 8.42 8.20 2k4wA17 LYS 4 HA -0.02 0.13 0.92 -0.75 4.32 4.60 2k4wA17 LYS 4 HB2 -0.02 0.04 -0.01 -0.04 1.87 1.84 2k4wA17 LYS 4 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 2k4wA17 LYS 4 HG2 0.00 -0.05 0.18 -0.04 1.46 1.55 2k4wA17 LYS 4 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.37 2k4wA17 LYS 4 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2k4wA17 LYS 4 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2k4wA17 LYS 4 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2k4wA17 LYS 4 HE3 -0.00 -0.00 0.05 -0.04 2.99 2.99 2k4wA17 VAL 5 H -0.03 0.77 0.34 -0.55 8.24 8.77 2k4wA17 VAL 5 HA 0.03 0.11 0.78 -0.75 4.13 4.29 2k4wA17 VAL 5 HB 0.01 0.06 0.13 -0.04 2.12 2.28 2k4wA17 VAL 5 HG13 0.10 0.02 -0.27 -0.04 0.97 0.78 2k4wA17 VAL 5 HG23 0.10 -0.01 -0.23 -0.04 0.95 0.76 2k4wA17 GLY 6 H 0.01 0.25 0.08 -0.55 8.43 8.23 2k4wA17 GLY 6 HA2 0.01 -0.03 0.63 -0.51 4.01 4.11 2k4wA17 GLY 6 HA3 0.01 0.04 0.33 -0.51 4.01 3.87 2k4wA17 MET 7 H -0.02 0.18 0.40 -0.55 8.47 8.49 2k4wA17 MET 7 HA 0.00 0.25 0.67 -0.75 4.52 4.69 2k4wA17 MET 7 HB2 -0.04 0.09 0.01 -0.04 2.15 2.16 2k4wA17 MET 7 HB3 -0.01 -0.00 -0.16 -0.04 2.03 1.82 2k4wA17 MET 7 HG2 -0.04 0.03 -0.08 -0.04 2.63 2.51 2k4wA17 MET 7 HG3 -0.05 -0.02 -0.26 -0.04 2.56 2.19 2k4wA17 MET 7 HE3 0.06 0.01 -0.45 -0.04 2.10 1.68 2k4wA17 ASN 8 H -0.02 0.76 0.40 -0.55 8.53 9.14 2k4wA17 ASN 8 HA -0.04 0.11 0.75 -0.75 4.76 4.82 2k4wA17 ASN 8 HB2 -0.02 0.02 -0.05 -0.04 2.88 2.79 2k4wA17 ASN 8 HB3 -0.03 -0.03 -0.00 -0.04 2.79 2.68 2k4wA17 ASN 8 HD21 -0.02 0.08 -0.18 -0.04 7.03 6.87 2k4wA17 ASN 8 HD22 -0.02 -0.07 -0.16 -0.04 7.74 7.45 2k4wA17 LEU 9 H -0.08 0.67 0.40 -0.55 8.37 8.81 2k4wA17 LEU 9 HA -0.23 0.24 0.82 -0.75 4.35 4.43 2k4wA17 LEU 9 HB2 -0.13 -0.19 0.26 -0.04 1.64 1.54 2k4wA17 LEU 9 HB3 -0.28 0.07 0.11 -0.04 1.64 1.50 2k4wA17 LEU 9 HG -0.10 -0.01 0.13 -0.04 1.64 1.61 2k4wA17 LEU 9 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 2k4wA17 LEU 9 HD23 -0.33 0.03 0.03 -0.04 0.89 0.58 2k4wA17 VAL 10 H -0.23 0.74 0.33 -0.55 8.24 8.52 2k4wA17 VAL 10 HA -0.08 0.23 0.65 -0.75 4.13 4.17 2k4wA17 VAL 10 HB -0.04 0.01 -0.05 -0.04 2.12 2.00 2k4wA17 VAL 10 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 2k4wA17 VAL 10 HG23 -0.04 0.00 -0.33 -0.04 0.95 0.54 2k4wA17 THR 11 H -0.06 0.31 0.19 -0.55 8.28 8.17 2k4wA17 THR 11 HA -0.04 0.25 0.54 -0.75 4.39 4.38 2k4wA17 THR 11 HB -0.07 0.22 -0.07 -0.04 4.32 4.35 2k4wA17 THR 11 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.02 2k4wA17 ALA 12 H -0.02 0.23 0.15 -0.55 8.40 8.22 2k4wA17 ALA 12 HA -0.01 0.05 0.35 -0.75 4.34 3.98 2k4wA17 ALA 12 HB3 -0.01 0.02 0.14 -0.04 1.41 1.53 2k4wA17 GLN 13 H -0.02 -0.01 -0.88 -0.55 8.47 7.02 2k4wA17 GLN 13 HA -0.01 0.14 0.70 -0.75 4.36 4.44 2k4wA17 GLN 13 HB2 -0.02 0.07 -0.10 -0.04 2.15 2.06 2k4wA17 GLN 13 HB3 -0.02 0.03 0.04 -0.04 2.02 2.04 2k4wA17 GLN 13 HG2 -0.02 -0.13 -0.15 -0.04 2.40 2.07 2k4wA17 GLN 13 HG3 -0.02 0.04 -0.07 -0.04 2.39 2.30 2k4wA17 GLN 13 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2k4wA17 GLN 13 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2k4wA17 GLY 14 H -0.02 0.31 0.02 -0.55 8.43 8.19 2k4wA17 GLY 14 HA2 -0.02 0.08 0.33 -0.51 4.01 3.90 2k4wA17 GLY 14 HA3 -0.01 0.14 0.77 -0.51 4.01 4.39 2k4wA17 VAL 15 H -0.02 0.06 0.11 -0.55 8.24 7.84 2k4wA17 VAL 15 HA -0.04 0.10 0.46 -0.75 4.13 3.90 2k4wA17 VAL 15 HB -0.01 -0.00 0.10 -0.04 2.12 2.16 2k4wA17 VAL 15 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 2k4wA17 VAL 15 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2k4wA17 GLY 16 H -0.05 0.48 0.28 -0.55 8.43 8.60 2k4wA17 GLY 16 HA2 -0.04 0.10 0.48 -0.51 4.01 4.04 2k4wA17 GLY 16 HA3 -0.06 0.00 0.35 -0.51 4.01 3.79 2k4wA17 GLN 17 H -0.06 0.25 0.34 -0.55 8.47 8.46 2k4wA17 GLN 17 HA -0.03 0.09 0.40 -0.75 4.36 4.08 2k4wA17 GLN 17 HB2 -0.02 -0.02 0.20 -0.04 2.15 2.27 2k4wA17 GLN 17 HB3 -0.02 0.12 0.07 -0.04 2.02 2.15 2k4wA17 GLN 17 HG2 -0.03 -0.02 -0.10 -0.04 2.40 2.20 2k4wA17 GLN 17 HG3 -0.04 -0.03 -0.18 -0.04 2.39 2.10 2k4wA17 GLN 17 HE21 -0.02 0.35 -0.03 -0.04 6.97 7.23 2k4wA17 GLN 17 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.61 2k4wA17 SER 18 H -0.02 0.16 0.21 -0.55 8.46 8.25 2k4wA17 SER 18 HA -0.04 0.15 1.01 -0.75 4.49 4.85 2k4wA17 SER 18 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 2k4wA17 SER 18 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.96 2k4wA17 ILE 19 H -0.05 0.22 0.25 -0.55 8.25 8.12 2k4wA17 ILE 19 HA -0.04 0.14 0.67 -0.75 4.18 4.20 2k4wA17 ILE 19 HB -0.03 -0.04 0.15 -0.04 1.89 1.93 2k4wA17 ILE 19 HG12 -0.03 -0.13 -0.19 -0.04 1.49 1.10 2k4wA17 ILE 19 HG13 0.03 0.14 -0.07 -0.04 1.21 1.27 2k4wA17 ILE 19 HG23 -0.02 0.03 -0.21 -0.04 0.93 0.69 2k4wA17 ILE 19 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.75 2k4wA17 GLY 20 H -0.08 0.11 0.21 -0.55 8.43 8.13 2k4wA17 GLY 20 HA2 -0.30 0.05 0.35 -0.51 4.01 3.61 2k4wA17 GLY 20 HA3 -0.36 0.12 0.52 -0.51 4.01 3.78 2k4wA17 THR 21 H -0.41 0.17 0.11 -0.55 8.28 7.59 2k4wA17 THR 21 HA -0.02 0.05 0.93 -0.75 4.39 4.59 2k4wA17 THR 21 HB 0.04 0.10 -0.15 -0.04 4.32 4.26 2k4wA17 THR 21 HG23 0.11 0.00 -0.13 -0.04 1.22 1.16 2k4wA17 VAL 22 H -0.07 0.68 0.29 -0.55 8.24 8.60 2k4wA17 VAL 22 HA -0.18 0.14 0.46 -0.75 4.13 3.80 2k4wA17 VAL 22 HB -0.56 -0.02 -0.00 -0.04 2.12 1.50 2k4wA17 VAL 22 HG13 -1.65 0.03 -0.36 -0.04 0.97 -1.06 2k4wA17 VAL 22 HG23 -0.38 -0.02 -0.16 -0.04 0.95 0.35 2k4wA17 VAL 23 H -0.20 0.76 0.25 -0.55 8.24 8.51 2k4wA17 VAL 23 HA -0.08 0.03 0.99 -0.75 4.13 4.31 2k4wA17 VAL 23 HB -0.10 -0.05 0.05 -0.04 2.12 1.98 2k4wA17 VAL 23 HG13 -0.09 0.05 0.05 -0.04 0.97 0.94 2k4wA17 VAL 23 HG23 -0.05 -0.00 -0.11 -0.04 0.95 0.75 2k4wA17 ILE 24 H -0.01 0.62 0.39 -0.55 8.25 8.69 2k4wA17 ILE 24 HA 0.08 0.39 0.89 -0.75 4.18 4.78 2k4wA17 ILE 24 HB 0.08 0.00 0.11 -0.04 1.89 2.05 2k4wA17 ILE 24 HG12 0.29 0.06 -0.26 -0.04 1.49 1.54 2k4wA17 ILE 24 HG13 0.14 -0.02 -0.18 -0.04 1.21 1.11 2k4wA17 ILE 24 HG23 0.14 -0.03 -0.26 -0.04 0.93 0.74 2k4wA17 ILE 24 HD13 0.36 -0.01 -0.15 -0.04 0.88 1.04 2k4wA17 ASP 25 H 0.06 0.56 0.28 -0.55 8.40 8.76 2k4wA17 ASP 25 HA 0.03 0.15 0.94 -0.75 4.63 4.99 2k4wA17 ASP 25 HB2 0.01 -0.04 -0.08 -0.04 2.71 2.56 2k4wA17 ASP 25 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 2k4wA17 GLU 26 H 0.03 0.77 0.22 -0.55 8.60 9.07 2k4wA17 GLU 26 HA 0.04 -0.03 0.29 -0.75 4.29 3.83 2k4wA17 GLU 26 HB2 0.03 -0.14 -0.20 -0.04 2.09 1.74 2k4wA17 GLU 26 HB3 0.02 0.34 0.21 -0.04 1.99 2.52 2k4wA17 GLU 26 HG2 0.03 -0.02 -0.20 -0.04 2.34 2.11 2k4wA17 GLU 26 HG3 0.02 -0.28 -0.03 -0.04 2.34 2.01 2k4wA17 THR 27 H 0.03 0.37 0.16 -0.55 8.28 8.29 2k4wA17 THR 27 HA 0.02 0.23 0.90 -0.75 4.39 4.79 2k4wA17 THR 27 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 2k4wA17 THR 27 HG23 0.03 0.09 -0.30 -0.04 1.22 1.00 2k4wA17 GLU 28 H 0.02 0.18 0.17 -0.55 8.60 8.42 2k4wA17 GLU 28 HA 0.01 0.17 0.66 -0.75 4.29 4.38 2k4wA17 GLU 28 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 2k4wA17 GLU 28 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 2k4wA17 GLU 28 HG2 0.01 0.04 -0.17 -0.04 2.34 2.18 2k4wA17 GLU 28 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 2k4wA17 GLY 29 H 0.02 0.00 -0.26 -0.55 8.43 7.64 2k4wA17 GLY 29 HA2 0.02 0.22 0.59 -0.51 4.01 4.32 2k4wA17 GLY 29 HA3 0.02 0.01 0.24 -0.51 4.01 3.78 2k4wA17 GLY 30 H 0.02 0.15 -0.62 -0.55 8.43 7.44 2k4wA17 GLY 30 HA2 0.03 0.05 0.27 -0.51 4.01 3.84 2k4wA17 GLY 30 HA3 0.03 0.26 0.32 -0.51 4.01 4.11 2k4wA17 LEU 31 H 0.05 0.58 0.31 -0.55 8.37 8.77 2k4wA17 LEU 31 HA 0.08 0.18 0.62 -0.75 4.35 4.48 2k4wA17 LEU 31 HB2 0.10 0.01 0.16 -0.04 1.64 1.87 2k4wA17 LEU 31 HB3 0.16 0.00 -0.09 -0.04 1.64 1.67 2k4wA17 LEU 31 HG 0.05 0.08 -0.22 -0.04 1.64 1.51 2k4wA17 LEU 31 HD13 0.07 0.00 -0.17 -0.04 0.93 0.80 2k4wA17 LEU 31 HD23 0.06 -0.03 -0.35 -0.04 0.89 0.54 2k4wA17 LYS 32 H 0.08 0.79 0.44 -0.55 8.42 9.18 2k4wA17 LYS 32 HA 0.11 0.17 0.85 -0.75 4.32 4.71 2k4wA17 LYS 32 HB2 0.05 0.01 0.05 -0.04 1.87 1.94 2k4wA17 LYS 32 HB3 0.05 -0.11 0.20 -0.04 1.79 1.89 2k4wA17 LYS 32 HG2 0.05 0.12 -0.19 -0.04 1.46 1.40 2k4wA17 LYS 32 HG3 0.05 -0.04 -0.11 -0.04 1.46 1.32 2k4wA17 LYS 32 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.57 2k4wA17 LYS 32 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.56 2k4wA17 LYS 32 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.80 2k4wA17 LYS 32 HE3 0.01 0.06 -0.17 -0.04 2.99 2.84 2k4wA17 PHE 33 H 0.23 0.67 0.37 -0.55 8.34 9.06 2k4wA17 PHE 33 HA -0.07 0.14 0.63 -0.75 4.62 4.57 2k4wA17 PHE 33 HB2 -0.01 0.00 0.01 -0.04 3.15 3.11 2k4wA17 PHE 33 HB3 -0.19 -0.02 0.15 -0.04 3.06 2.95 2k4wA17 PHE 33 HD2 -0.39 -0.00 -0.15 -0.04 7.28 6.69 2k4wA17 PHE 33 HE2 -0.36 -0.01 -0.16 -0.04 7.38 6.81 2k4wA17 PHE 33 HZ -0.25 -0.03 -0.20 -0.04 7.32 6.80 2k4wA17 THR 34 H -0.24 0.67 0.29 -0.55 8.28 8.46 2k4wA17 THR 34 HA -0.08 0.20 0.86 -0.75 4.39 4.61 2k4wA17 THR 34 HB -0.08 -0.11 0.15 -0.04 4.32 4.23 2k4wA17 THR 34 HG23 -0.04 0.03 -0.02 -0.04 1.22 1.15 2k4wA17 PRO 35 HA -0.19 0.05 0.63 -0.51 4.44 4.42 2k4wA17 PRO 35 HB2 -0.09 -0.07 -0.09 -0.04 2.28 1.98 2k4wA17 PRO 35 HB3 -0.20 0.03 -0.04 -0.04 2.02 1.78 2k4wA17 PRO 35 HG2 -0.04 -0.11 -0.40 -0.04 2.03 1.44 2k4wA17 PRO 35 HG3 -0.03 0.18 -0.08 -0.04 2.03 2.06 2k4wA17 PRO 35 HD2 -0.05 0.17 -0.28 -0.04 3.68 3.48 2k4wA17 PRO 35 HD3 -0.11 0.18 -0.08 -0.04 3.65 3.60 2k4wA17 HIS 36 H -0.07 0.23 0.24 -0.55 8.41 8.27 2k4wA17 HIS 36 HA -0.05 0.32 0.61 -0.75 4.63 4.76 2k4wA17 HIS 36 HB2 -0.05 0.00 0.17 -0.04 3.26 3.35 2k4wA17 HIS 36 HB3 -0.07 0.06 -0.33 -0.04 3.20 2.81 2k4wA17 HIS 36 HD2 -0.10 0.10 -0.23 -0.04 6.97 6.69 2k4wA17 HIS 36 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.69 2k4wA17 LEU 37 H -0.14 0.06 0.19 -0.55 8.37 7.93 2k4wA17 LEU 37 HA -0.26 0.20 0.71 -0.75 4.35 4.25 2k4wA17 LEU 37 HB2 -0.08 -0.01 -0.02 -0.04 1.64 1.49 2k4wA17 LEU 37 HB3 -0.09 0.04 -0.09 -0.04 1.64 1.46 2k4wA17 LEU 37 HG -0.27 -0.04 -0.11 -0.04 1.64 1.18 2k4wA17 LEU 37 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 2k4wA17 LEU 37 HD23 -0.08 -0.00 -0.29 -0.04 0.89 0.48 2k4wA17 LYS 38 H -0.08 0.39 0.26 -0.55 8.42 8.43 2k4wA17 LYS 38 HA -0.03 0.10 0.64 -0.75 4.32 4.27 2k4wA17 LYS 38 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 2k4wA17 LYS 38 HB3 -0.04 0.04 -0.03 -0.04 1.79 1.73 2k4wA17 LYS 38 HG2 -0.05 0.14 0.18 -0.04 1.46 1.68 2k4wA17 LYS 38 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.39 2k4wA17 LYS 38 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.63 2k4wA17 LYS 38 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 2k4wA17 LYS 38 HE2 -0.03 0.05 0.07 -0.04 2.99 3.04 2k4wA17 LYS 38 HE3 -0.06 0.08 0.09 -0.04 2.99 3.06 2k4wA17 ALA 39 H -0.01 0.04 -0.15 -0.55 8.40 7.73 2k4wA17 ALA 39 HA 0.01 0.17 0.77 -0.75 4.34 4.54 2k4wA17 ALA 39 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 2k4wA17 LEU 40 H -0.05 0.56 0.11 -0.55 8.37 8.45 2k4wA17 LEU 40 HA -0.46 0.16 0.74 -0.75 4.35 4.03 2k4wA17 LEU 40 HB2 -0.28 0.11 -0.24 -0.04 1.64 1.18 2k4wA17 LEU 40 HB3 -0.65 0.02 0.03 -0.04 1.64 1.00 2k4wA17 LEU 40 HG 0.02 -0.08 -0.48 -0.04 1.64 1.06 2k4wA17 LEU 40 HD13 -0.06 0.03 -0.22 -0.04 0.93 0.64 2k4wA17 LEU 40 HD23 -0.06 -0.00 -0.16 -0.04 0.89 0.63 2k4wA17 PRO 41 HA -0.09 0.11 0.41 -0.51 4.44 4.36 2k4wA17 PRO 41 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2k4wA17 PRO 41 HB3 -0.09 0.00 0.08 -0.04 2.02 1.97 2k4wA17 PRO 41 HG2 -0.24 0.07 0.07 -0.04 2.03 1.89 2k4wA17 PRO 41 HG3 -0.27 0.03 0.05 -0.04 2.03 1.80 2k4wA17 PRO 41 HD2 -1.65 0.09 0.18 -0.04 3.68 2.25 2k4wA17 PRO 41 HD3 -0.74 0.12 0.11 -0.04 3.65 3.10 2k4wA17 PRO 42 HA 0.01 0.10 -0.35 -0.51 4.44 3.70 2k4wA17 PRO 42 HB2 -0.00 -0.14 -0.00 -0.04 2.28 2.10 2k4wA17 PRO 42 HB3 -0.01 0.05 -0.08 -0.04 2.02 1.93 2k4wA17 PRO 42 HG2 -0.01 -0.02 -0.08 -0.04 2.03 1.89 2k4wA17 PRO 42 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 2k4wA17 PRO 42 HD2 -0.01 0.06 0.05 -0.04 3.68 3.73 2k4wA17 PRO 42 HD3 -0.02 0.13 0.19 -0.04 3.65 3.90 2k4wA17 GLY 43 H 0.07 0.30 -0.27 -0.55 8.43 7.98 2k4wA17 GLY 43 HA2 -0.07 0.10 0.66 -0.51 4.01 4.20 2k4wA17 GLY 43 HA3 -0.15 -0.04 0.30 -0.51 4.01 3.61 2k4wA17 GLU 44 H -0.23 0.05 0.17 -0.55 8.60 8.04 2k4wA17 GLU 44 HA -0.15 0.14 0.77 -0.75 4.29 4.30 2k4wA17 GLU 44 HB2 -0.11 -0.05 0.10 -0.04 2.09 1.98 2k4wA17 GLU 44 HB3 -0.06 0.01 0.03 -0.04 1.99 1.93 2k4wA17 GLU 44 HG2 -0.04 0.05 -0.01 -0.04 2.34 2.29 2k4wA17 GLU 44 HG3 -0.07 -0.05 0.03 -0.04 2.34 2.21 2k4wA17 HIS 45 H -0.01 0.53 0.23 -0.55 8.41 8.61 2k4wA17 HIS 45 HA 0.04 0.19 0.56 -0.75 4.63 4.66 2k4wA17 HIS 45 HB2 0.04 0.02 -0.03 -0.04 3.26 3.25 2k4wA17 HIS 45 HB3 0.05 0.19 -0.01 -0.04 3.20 3.39 2k4wA17 HIS 45 HD2 -0.01 -0.04 -0.22 -0.04 6.97 6.66 2k4wA17 HIS 45 HE1 -0.09 -0.16 -0.08 -0.04 7.75 7.38 2k4wA17 GLY 46 H 0.15 0.63 -0.26 -0.55 8.43 8.40 2k4wA17 GLY 46 HA2 0.05 -0.08 0.54 -0.51 4.01 4.01 2k4wA17 GLY 46 HA3 -0.03 0.17 0.22 -0.51 4.01 3.87 2k4wA17 PHE 47 H -0.14 0.27 0.03 -0.55 8.34 7.95 2k4wA17 PHE 47 HA -0.33 0.27 0.67 -0.75 4.62 4.48 2k4wA17 PHE 47 HB2 -0.08 -0.00 0.04 -0.04 3.15 3.07 2k4wA17 PHE 47 HB3 -0.12 0.06 -0.01 -0.04 3.06 2.95 2k4wA17 PHE 47 HD2 -0.31 0.11 -0.11 -0.04 7.28 6.92 2k4wA17 PHE 47 HE2 -0.58 -0.03 -0.15 -0.04 7.38 6.58 2k4wA17 PHE 47 HZ -0.70 -0.04 -0.15 -0.04 7.32 6.39 2k4wA17 HIS 48 H -0.48 0.46 0.19 -0.55 8.41 8.03 2k4wA17 HIS 48 HA -0.53 0.20 0.81 -0.75 4.63 4.36 2k4wA17 HIS 48 HB2 -0.22 -0.02 -0.14 -0.04 3.26 2.84 2k4wA17 HIS 48 HB3 -0.28 0.14 0.03 -0.04 3.20 3.04 2k4wA17 HIS 48 HD2 -0.16 0.08 0.10 -0.04 6.97 6.95 2k4wA17 HIS 48 HE1 0.21 0.05 -0.08 -0.04 7.75 7.88 2k4wA17 ILE 49 H -0.13 0.71 0.30 -0.55 8.25 8.58 2k4wA17 ILE 49 HA 0.01 0.27 0.95 -0.75 4.18 4.66 2k4wA17 ILE 49 HB -0.08 -0.03 0.15 -0.04 1.89 1.88 2k4wA17 ILE 49 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 2k4wA17 ILE 49 HG13 -0.21 -0.05 -0.22 -0.04 1.21 0.69 2k4wA17 ILE 49 HG23 0.00 0.00 -0.10 -0.04 0.93 0.80 2k4wA17 ILE 49 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.70 2k4wA17 HIS 50 H 0.11 0.59 0.27 -0.55 8.41 8.84 2k4wA17 HIS 50 HA -0.04 0.18 0.64 -0.75 4.63 4.65 2k4wA17 HIS 50 HB2 0.01 -0.08 -0.04 -0.04 3.26 3.11 2k4wA17 HIS 50 HB3 0.02 0.20 -0.05 -0.04 3.20 3.33 2k4wA17 HIS 50 HD2 -0.13 -0.10 -0.79 -0.04 6.97 5.91 2k4wA17 HIS 50 HE1 0.32 0.02 -0.05 -0.04 7.75 8.00 2k4wA17 ALA 51 H -0.02 0.67 0.26 -0.55 8.40 8.77 2k4wA17 ALA 51 HA 0.01 -0.07 0.14 -0.75 4.34 3.66 2k4wA17 ALA 51 HB3 -0.01 -0.04 0.19 -0.04 1.41 1.51 2k4wA17 ASN 52 H 0.06 0.60 -0.13 -0.55 8.53 8.50 2k4wA17 ASN 52 HA 0.03 0.26 0.87 -0.75 4.76 5.16 2k4wA17 ASN 52 HB2 0.03 0.06 -0.11 -0.04 2.88 2.82 2k4wA17 ASN 52 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.70 2k4wA17 ASN 52 HD21 0.02 0.44 -0.01 -0.04 7.03 7.44 2k4wA17 ASN 52 HD22 0.01 -0.08 -0.09 -0.04 7.74 7.54 2k4wA17 GLY 53 H 0.03 0.47 0.11 -0.55 8.43 8.49 2k4wA17 GLY 53 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 2k4wA17 GLY 53 HA3 0.03 0.08 0.17 -0.51 4.01 3.77 2k4wA17 SER 54 H 0.03 0.39 -0.19 -0.55 8.46 8.15 2k4wA17 SER 54 HA 0.02 0.09 0.41 -0.75 4.49 4.25 2k4wA17 SER 54 HB2 0.02 0.20 -0.34 -0.04 3.95 3.79 2k4wA17 SER 54 HB3 0.02 -0.04 -0.25 -0.04 3.93 3.62 2k4wA17 CYS 55 H 0.01 0.19 0.00 -0.55 8.50 8.16 2k4wA17 CYS 55 HA 0.02 0.11 0.21 -0.75 4.58 4.16 2k4wA17 CYS 55 HB2 -0.00 0.00 0.02 -0.04 2.97 2.95 2k4wA17 CYS 55 HB3 -0.01 0.07 0.11 -0.04 2.97 3.10 2k4wA17 GLN 56 H 0.01 0.18 -0.69 -0.55 8.47 7.42 2k4wA17 GLN 56 HA -0.00 0.11 0.62 -0.75 4.36 4.34 2k4wA17 GLN 56 HB2 0.01 -0.04 0.06 -0.04 2.15 2.14 2k4wA17 GLN 56 HB3 0.00 0.17 0.06 -0.04 2.02 2.21 2k4wA17 GLN 56 HG2 0.00 -0.10 -0.06 -0.04 2.40 2.20 2k4wA17 GLN 56 HG3 0.00 0.05 0.01 -0.04 2.39 2.41 2k4wA17 GLN 56 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2k4wA17 GLN 56 HE22 -0.01 0.09 0.07 -0.04 7.69 7.80 2k4wA17 PRO 57 HA 0.01 -0.03 0.69 -0.51 4.44 4.60 2k4wA17 PRO 57 HB2 0.00 0.09 -0.12 -0.04 2.28 2.21 2k4wA17 PRO 57 HB3 0.00 -0.05 -0.19 -0.04 2.02 1.75 2k4wA17 PRO 57 HG2 -0.00 0.10 -0.27 -0.04 2.03 1.81 2k4wA17 PRO 57 HG3 -0.01 0.06 -0.21 -0.04 2.03 1.83 2k4wA17 PRO 57 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 2k4wA17 PRO 57 HD3 -0.00 0.27 0.17 -0.04 3.65 4.05 2k4wA17 ALA 58 H 0.01 0.12 0.14 -0.55 8.40 8.13 2k4wA17 ALA 58 HA 0.00 0.21 0.23 -0.75 4.34 4.02 2k4wA17 ALA 58 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2k4wA17 ILE 59 H 0.00 0.17 0.14 -0.55 8.25 8.02 2k4wA17 ILE 59 HA 0.00 0.26 0.75 -0.75 4.18 4.44 2k4wA17 ILE 59 HB 0.00 -0.01 0.01 -0.04 1.89 1.85 2k4wA17 ILE 59 HG12 -0.00 -0.04 -0.07 -0.04 1.49 1.34 2k4wA17 ILE 59 HG13 -0.00 0.04 -0.08 -0.04 1.21 1.12 2k4wA17 ILE 59 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.62 2k4wA17 ILE 59 HD13 -0.00 0.02 -0.25 -0.04 0.88 0.60 2k4wA17 LYS 60 H 0.00 0.78 0.26 -0.55 8.42 8.91 2k4wA17 LYS 60 HA 0.00 -0.01 0.46 -0.75 4.32 4.02 2k4wA17 LYS 60 HB2 0.00 -0.02 -0.27 -0.04 1.87 1.54 2k4wA17 LYS 60 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 2k4wA17 LYS 60 HG2 0.00 -0.05 0.09 -0.04 1.46 1.46 2k4wA17 LYS 60 HG3 0.00 0.13 0.24 -0.04 1.46 1.79 2k4wA17 LYS 60 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 2k4wA17 LYS 60 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 2k4wA17 LYS 60 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2k4wA17 LYS 60 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2k4wA17 ASP 61 H 0.00 0.17 0.14 -0.55 8.40 8.16 2k4wA17 ASP 61 HA 0.00 0.05 0.35 -0.75 4.63 4.28 2k4wA17 ASP 61 HB2 0.00 -0.02 -0.07 -0.04 2.71 2.58 2k4wA17 ASP 61 HB3 0.00 0.13 0.10 -0.04 2.70 2.89 2k4wA17 GLY 62 H 0.00 0.01 -0.27 -0.55 8.43 7.62 2k4wA17 GLY 62 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 2k4wA17 GLY 62 HA3 0.00 0.12 0.43 -0.51 4.01 4.05 2k4wA17 GLN 63 H 0.00 0.42 -0.39 -0.55 8.47 7.95 2k4wA17 GLN 63 HA 0.00 0.13 0.82 -0.75 4.36 4.56 2k4wA17 GLN 63 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2k4wA17 GLN 63 HB3 0.00 0.05 -0.14 -0.04 2.02 1.89 2k4wA17 GLN 63 HG2 0.00 -0.01 -0.05 -0.04 2.40 2.30 2k4wA17 GLN 63 HG3 0.00 0.10 -0.11 -0.04 2.39 2.34 2k4wA17 GLN 63 HE21 0.00 0.13 -0.08 -0.04 6.97 6.98 2k4wA17 GLN 63 HE22 0.00 -0.07 -0.25 -0.04 7.69 7.34 2k4wA17 ALA 64 H -0.00 0.15 0.19 -0.55 8.40 8.19 2k4wA17 ALA 64 HA 0.00 0.21 0.68 -0.75 4.34 4.48 2k4wA17 ALA 64 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 2k4wA17 VAL 65 H 0.00 0.63 0.30 -0.55 8.24 8.63 2k4wA17 VAL 65 HA 0.01 0.17 0.26 -0.75 4.13 3.82 2k4wA17 VAL 65 HB 0.01 -0.13 0.12 -0.04 2.12 2.08 2k4wA17 VAL 65 HG13 0.01 0.03 0.01 -0.04 0.97 0.98 2k4wA17 VAL 65 HG23 0.01 0.05 -0.07 -0.04 0.95 0.89 2k4wA17 ALA 66 H 0.00 0.35 -0.67 -0.55 8.40 7.54 2k4wA17 ALA 66 HA -0.01 -0.02 0.17 -0.75 4.34 3.73 2k4wA17 ALA 66 HB3 -0.00 0.05 -0.16 -0.04 1.41 1.25 2k4wA17 ALA 67 H 0.02 0.21 -0.60 -0.55 8.40 7.49 2k4wA17 ALA 67 HA 0.02 -0.05 -0.19 -0.75 4.34 3.36 2k4wA17 ALA 67 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 2k4wA17 GLU 68 H 0.03 0.52 -0.07 -0.55 8.60 8.53 2k4wA17 GLU 68 HA 0.04 0.22 0.41 -0.75 4.29 4.21 2k4wA17 GLU 68 HB2 0.02 -0.14 0.10 -0.04 2.09 2.03 2k4wA17 GLU 68 HB3 0.02 0.09 0.26 -0.04 1.99 2.31 2k4wA17 GLU 68 HG2 0.02 0.04 -0.15 -0.04 2.34 2.20 2k4wA17 GLU 68 HG3 0.02 0.05 0.01 -0.04 2.34 2.37 2k4wA17 ALA 69 H 0.02 0.33 0.23 -0.55 8.40 8.43 2k4wA17 ALA 69 HA 0.02 0.04 0.34 -0.75 4.34 3.99 2k4wA17 ALA 69 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 2k4wA17 ALA 70 H 0.05 0.14 -0.52 -0.55 8.40 7.53 2k4wA17 ALA 70 HA 0.07 0.10 0.20 -0.75 4.34 3.96 2k4wA17 ALA 70 HB3 0.12 0.01 -0.25 -0.04 1.41 1.25 2k4wA17 GLY 71 H 0.05 0.33 -0.54 -0.55 8.43 7.73 2k4wA17 GLY 71 HA2 0.02 0.03 0.18 -0.51 4.01 3.72 2k4wA17 GLY 71 HA3 0.02 0.00 0.22 -0.51 4.01 3.74 2k4wA17 GLY 72 H 0.05 0.19 -0.00 -0.55 8.43 8.12 2k4wA17 GLY 72 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 2k4wA17 GLY 72 HA3 -0.08 -0.02 0.57 -0.51 4.01 3.98 2k4wA17 HIS 73 H -0.22 0.05 0.05 -0.55 8.41 7.75 2k4wA17 HIS 73 HA -0.90 0.25 0.40 -0.75 4.63 3.62 2k4wA17 HIS 73 HB2 -1.02 -0.06 0.13 -0.04 3.26 2.28 2k4wA17 HIS 73 HB3 -0.46 -0.03 0.10 -0.04 3.20 2.77 2k4wA17 HIS 73 HD2 -0.38 0.25 0.02 -0.04 6.97 6.82 2k4wA17 HIS 73 HE1 -0.24 -0.02 -0.01 -0.04 7.75 7.42 2k4wA17 LEU 74 H -0.22 0.05 -0.04 -0.55 8.37 7.61 2k4wA17 LEU 74 HA -0.07 0.13 0.53 -0.75 4.35 4.19 2k4wA17 LEU 74 HB2 -0.07 0.16 -0.14 -0.04 1.64 1.55 2k4wA17 LEU 74 HB3 -0.09 -0.03 -0.17 -0.04 1.64 1.31 2k4wA17 LEU 74 HG -0.03 -0.14 -0.19 -0.04 1.64 1.24 2k4wA17 LEU 74 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 2k4wA17 LEU 74 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.62 2k4wA17 ASP 75 H -0.03 0.36 0.11 -0.55 8.40 8.30 2k4wA17 ASP 75 HA 0.03 0.09 0.74 -0.75 4.63 4.73 2k4wA17 ASP 75 HB2 0.20 -0.01 -0.06 -0.04 2.71 2.80 2k4wA17 ASP 75 HB3 0.09 0.09 0.05 -0.04 2.70 2.89 2k4wA17 PRO 76 HA 0.00 0.21 0.70 -0.51 4.44 4.83 2k4wA17 PRO 76 HB2 -0.00 0.07 0.01 -0.04 2.28 2.32 2k4wA17 PRO 76 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 2k4wA17 PRO 76 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 2k4wA17 PRO 76 HG3 -0.00 0.11 0.06 -0.04 2.03 2.16 2k4wA17 PRO 76 HD2 0.01 0.01 0.30 -0.04 3.68 3.96 2k4wA17 PRO 76 HD3 0.00 0.19 0.13 -0.04 3.65 3.92 2k4wA17 GLN 77 H 0.01 -0.15 0.11 -0.55 8.47 7.89 2k4wA17 GLN 77 HA 0.00 0.18 0.63 -0.75 4.36 4.42 2k4wA17 GLN 77 HB2 -0.00 -0.03 -0.10 -0.04 2.15 1.98 2k4wA17 GLN 77 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 2k4wA17 GLN 77 HG2 -0.00 0.12 -0.04 -0.04 2.40 2.44 2k4wA17 GLN 77 HG3 -0.00 -0.09 -0.46 -0.04 2.39 1.80 2k4wA17 GLN 77 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.83 2k4wA17 GLN 77 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2k4wA17 ASN 78 H 0.01 -0.17 0.12 -0.55 8.53 7.95 2k4wA17 ASN 78 HA -0.02 0.13 0.19 -0.75 4.76 4.31 2k4wA17 ASN 78 HB2 -0.01 -0.16 0.09 -0.04 2.88 2.76 2k4wA17 ASN 78 HB3 -0.04 0.20 -0.04 -0.04 2.79 2.88 2k4wA17 ASN 78 HD21 -0.02 0.50 0.11 -0.04 7.03 7.57 2k4wA17 ASN 78 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.72 2k4wA17 THR 79 H 0.00 -0.19 -0.00 -0.55 8.28 7.54 2k4wA17 THR 79 HA -0.03 0.21 0.58 -0.75 4.39 4.40 2k4wA17 THR 79 HB -0.07 0.34 -0.10 -0.04 4.32 4.45 2k4wA17 THR 79 HG23 -0.19 -0.03 -0.14 -0.04 1.22 0.81 2k4wA17 GLY 80 H 0.05 -0.06 0.01 -0.55 8.43 7.89 2k4wA17 GLY 80 HA2 0.17 -0.01 0.29 -0.51 4.01 3.96 2k4wA17 GLY 80 HA3 0.05 0.20 0.59 -0.51 4.01 4.34 2k4wA17 LYS 81 H -0.06 0.07 -0.74 -0.55 8.42 7.14 2k4wA17 LYS 81 HA 0.01 0.13 0.39 -0.75 4.32 4.09 2k4wA17 LYS 81 HB2 -0.09 -0.08 0.12 -0.04 1.87 1.78 2k4wA17 LYS 81 HB3 -0.03 0.10 0.05 -0.04 1.79 1.86 2k4wA17 LYS 81 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2k4wA17 LYS 81 HG3 -0.03 0.08 -0.03 -0.04 1.46 1.44 2k4wA17 LYS 81 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 2k4wA17 LYS 81 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.59 2k4wA17 LYS 81 HE2 -0.01 0.13 0.04 -0.04 2.99 3.10 2k4wA17 LYS 81 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2k4wA17 HIS 82 H -0.26 0.19 0.06 -0.55 8.41 7.86 2k4wA17 HIS 82 HA -0.72 -0.15 0.32 -0.75 4.63 3.32 2k4wA17 HIS 82 HB2 -0.00 0.25 0.43 -0.04 3.26 3.90 2k4wA17 HIS 82 HB3 -0.05 0.01 -0.05 -0.04 3.20 3.07 2k4wA17 HIS 82 HD2 0.03 0.19 -0.17 -0.04 6.97 6.98 2k4wA17 HIS 82 HE1 -0.12 0.02 0.05 -0.04 7.75 7.65 2k4wA17 GLU 83 H -1.22 0.08 0.12 -0.55 8.60 7.03 2k4wA17 GLU 83 HA -0.27 0.16 0.51 -0.75 4.29 3.94 2k4wA17 GLU 83 HB2 -0.35 -0.08 0.17 -0.04 2.09 1.78 2k4wA17 GLU 83 HB3 -0.40 0.10 0.05 -0.04 1.99 1.70 2k4wA17 GLU 83 HG2 -0.12 0.12 0.01 -0.04 2.34 2.30 2k4wA17 GLU 83 HG3 -0.14 0.24 0.12 -0.04 2.34 2.52 2k4wA17 GLY 84 H -0.12 0.17 -0.05 -0.55 8.43 7.88 2k4wA17 GLY 84 HA2 0.03 0.15 0.07 -0.51 4.01 3.74 2k4wA17 GLY 84 HA3 0.05 0.02 0.29 -0.51 4.01 3.87 2k4wA17 PRO 85 HA 0.00 0.17 0.52 -0.51 4.44 4.63 2k4wA17 PRO 85 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2k4wA17 PRO 85 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 2k4wA17 PRO 85 HG2 -0.01 0.09 -0.14 -0.04 2.03 1.92 2k4wA17 PRO 85 HG3 0.01 -0.24 0.03 -0.04 2.03 1.78 2k4wA17 PRO 85 HD2 -0.03 0.23 -0.40 -0.04 3.68 3.44 2k4wA17 PRO 85 HD3 0.03 -0.00 -0.21 -0.04 3.65 3.43 2k4wA17 GLU 86 H -0.04 0.15 -0.33 -0.55 8.60 7.83 2k4wA17 GLU 86 HA -0.03 0.13 0.57 -0.75 4.29 4.22 2k4wA17 GLU 86 HB2 -0.04 -0.03 -0.21 -0.04 2.09 1.77 2k4wA17 GLU 86 HB3 -0.04 0.02 -0.22 -0.04 1.99 1.71 2k4wA17 GLU 86 HG2 -0.02 0.18 -0.13 -0.04 2.34 2.33 2k4wA17 GLU 86 HG3 -0.02 -0.00 -0.11 -0.04 2.34 2.17 2k4wA17 GLY 87 H -0.03 0.22 0.02 -0.55 8.43 8.09 2k4wA17 GLY 87 HA2 -0.06 0.01 0.44 -0.51 4.01 3.89 2k4wA17 GLY 87 HA3 -0.04 0.08 0.33 -0.51 4.01 3.88 2k4wA17 GLN 88 H -0.09 0.05 0.23 -0.55 8.47 8.11 2k4wA17 GLN 88 HA -0.06 0.13 0.55 -0.75 4.36 4.23 2k4wA17 GLN 88 HB2 -0.06 -0.11 -0.64 -0.04 2.15 1.30 2k4wA17 GLN 88 HB3 -0.07 0.01 -0.10 -0.04 2.02 1.82 2k4wA17 GLN 88 HG2 -0.04 0.15 0.08 -0.04 2.40 2.55 2k4wA17 GLN 88 HG3 -0.04 -0.04 -0.09 -0.04 2.39 2.19 2k4wA17 GLN 88 HE21 -0.06 -0.12 0.15 -0.04 6.97 6.90 2k4wA17 GLN 88 HE22 -0.04 0.37 0.16 -0.04 7.69 8.14 2k4wA17 GLY 89 H -0.12 -0.04 0.09 -0.55 8.43 7.81 2k4wA17 GLY 89 HA2 -0.28 0.11 0.12 -0.51 4.01 3.45 2k4wA17 GLY 89 HA3 -0.27 -0.05 0.24 -0.51 4.01 3.42 2k4wA17 HIS 90 H -0.28 0.04 0.12 -0.55 8.41 7.74 2k4wA17 HIS 90 HA -0.04 0.05 0.74 -0.75 4.63 4.62 2k4wA17 HIS 90 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.31 2k4wA17 HIS 90 HB3 -0.01 0.07 -0.06 -0.04 3.20 3.16 2k4wA17 HIS 90 HD2 -0.02 -0.10 -0.12 -0.04 6.97 6.67 2k4wA17 HIS 90 HE1 -0.17 0.28 -0.07 -0.04 7.75 7.75 2k4wA17 LEU 91 H 0.03 0.20 0.33 -0.55 8.37 8.39 2k4wA17 LEU 91 HA -0.03 0.08 0.22 -0.75 4.35 3.86 2k4wA17 LEU 91 HB2 -0.02 0.05 0.16 -0.04 1.64 1.79 2k4wA17 LEU 91 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.69 2k4wA17 LEU 91 HG -0.00 0.07 0.03 -0.04 1.64 1.70 2k4wA17 LEU 91 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.73 2k4wA17 LEU 91 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.87 2k4wA17 GLY 92 H -0.03 0.04 -0.58 -0.55 8.43 7.32 2k4wA17 GLY 92 HA2 -0.09 0.14 0.72 -0.51 4.01 4.27 2k4wA17 GLY 92 HA3 -0.10 0.15 0.27 -0.51 4.01 3.83 2k4wA17 ASP 93 H -0.08 0.42 0.09 -0.55 8.40 8.28 2k4wA17 ASP 93 HA -0.16 0.12 0.73 -0.75 4.63 4.57 2k4wA17 ASP 93 HB2 -0.13 0.05 0.19 -0.04 2.71 2.77 2k4wA17 ASP 93 HB3 -0.10 -0.03 0.12 -0.04 2.70 2.65 2k4wA17 LEU 94 H 0.10 0.19 0.25 -0.55 8.37 8.36 2k4wA17 LEU 94 HA -0.10 0.08 0.64 -0.75 4.35 4.21 2k4wA17 LEU 94 HB2 -0.33 -0.03 0.08 -0.04 1.64 1.32 2k4wA17 LEU 94 HB3 -0.64 0.19 -0.02 -0.04 1.64 1.13 2k4wA17 LEU 94 HG -0.44 -0.02 -0.06 -0.04 1.64 1.08 2k4wA17 LEU 94 HD13 -0.16 -0.02 -0.24 -0.04 0.93 0.47 2k4wA17 LEU 94 HD23 -0.96 -0.01 -0.18 -0.04 0.89 -0.30 2k4wA17 PRO 95 HA 0.05 0.01 0.39 -0.51 4.44 4.38 2k4wA17 PRO 95 HB2 0.08 0.09 0.01 -0.04 2.28 2.42 2k4wA17 PRO 95 HB3 0.04 -0.00 0.15 -0.04 2.02 2.17 2k4wA17 PRO 95 HG2 0.15 0.02 -0.05 -0.04 2.03 2.11 2k4wA17 PRO 95 HG3 0.07 0.23 -0.00 -0.04 2.03 2.28 2k4wA17 PRO 95 HD2 -0.08 0.10 0.13 -0.04 3.68 3.79 2k4wA17 PRO 95 HD3 -0.02 0.09 0.21 -0.04 3.65 3.89 2k4wA17 VAL 96 H 0.07 0.05 0.22 -0.55 8.24 8.03 2k4wA17 VAL 96 HA 0.11 0.07 0.55 -0.75 4.13 4.10 2k4wA17 VAL 96 HB 0.06 0.11 -0.04 -0.04 2.12 2.21 2k4wA17 VAL 96 HG13 0.08 0.01 0.01 -0.04 0.97 1.03 2k4wA17 VAL 96 HG23 0.05 -0.02 0.07 -0.04 0.95 1.01 2k4wA17 LEU 97 H 0.15 0.49 0.26 -0.55 8.37 8.73 2k4wA17 LEU 97 HA 0.13 0.07 0.51 -0.75 4.35 4.31 2k4wA17 LEU 97 HB2 0.19 0.00 -0.03 -0.04 1.64 1.76 2k4wA17 LEU 97 HB3 0.18 0.03 -0.05 -0.04 1.64 1.77 2k4wA17 LEU 97 HG 0.10 0.05 -0.28 -0.04 1.64 1.47 2k4wA17 LEU 97 HD13 0.10 0.00 -0.04 -0.04 0.93 0.95 2k4wA17 LEU 97 HD23 0.10 -0.03 -0.12 -0.04 0.89 0.80 2k4wA17 VAL 98 H 0.08 0.23 0.17 -0.55 8.24 8.16 2k4wA17 VAL 98 HA 0.05 0.15 0.93 -0.75 4.13 4.51 2k4wA17 VAL 98 HB 0.03 -0.04 0.12 -0.04 2.12 2.19 2k4wA17 VAL 98 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.77 2k4wA17 VAL 98 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 2k4wA17 VAL 99 H 0.08 0.68 0.23 -0.55 8.24 8.68 2k4wA17 VAL 99 HA 0.03 -0.06 0.62 -0.75 4.13 3.97 2k4wA17 VAL 99 HB 0.02 -0.08 -0.42 -0.04 2.12 1.59 2k4wA17 VAL 99 HG13 0.06 0.01 -0.24 -0.04 0.97 0.76 2k4wA17 VAL 99 HG23 0.12 0.08 -0.39 -0.04 0.95 0.72 2k4wA17 ASN 100 H 0.01 0.58 0.22 -0.55 8.53 8.79 2k4wA17 ASN 100 HA 0.00 0.11 0.58 -0.75 4.76 4.70 2k4wA17 ASN 100 HB2 0.00 -0.02 0.13 -0.04 2.88 2.95 2k4wA17 ASN 100 HB3 0.00 0.06 0.13 -0.04 2.79 2.94 2k4wA17 ASN 100 HD21 -0.00 0.58 0.21 -0.04 7.03 7.77 2k4wA17 ASN 100 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 2k4wA17 ASN 101 H -0.00 0.10 0.21 -0.55 8.53 8.30 2k4wA17 ASN 101 HA -0.01 0.31 0.31 -0.75 4.76 4.63 2k4wA17 ASN 101 HB2 -0.01 0.01 0.16 -0.04 2.88 3.01 2k4wA17 ASN 101 HB3 -0.01 0.01 0.19 -0.04 2.79 2.94 2k4wA17 ASN 101 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 2k4wA17 ASN 101 HD22 -0.00 0.01 0.09 -0.04 7.74 7.79 2k4wA17 ASP 102 H -0.00 0.00 -0.50 -0.55 8.40 7.36 2k4wA17 ASP 102 HA -0.00 0.14 0.72 -0.75 4.63 4.74 2k4wA17 ASP 102 HB2 -0.00 -0.05 0.03 -0.04 2.71 2.64 2k4wA17 ASP 102 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 2k4wA17 GLY 103 H -0.01 0.51 0.02 -0.55 8.43 8.41 2k4wA17 GLY 103 HA2 -0.02 0.14 0.20 -0.51 4.01 3.82 2k4wA17 GLY 103 HA3 -0.02 0.13 0.66 -0.51 4.01 4.28 2k4wA17 ILE 104 H -0.01 0.09 0.06 -0.55 8.25 7.84 2k4wA17 ILE 104 HA -0.03 0.25 0.97 -0.75 4.18 4.62 2k4wA17 ILE 104 HB -0.01 -0.11 -0.03 -0.04 1.89 1.70 2k4wA17 ILE 104 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.35 2k4wA17 ILE 104 HG13 -0.01 0.16 -0.33 -0.04 1.21 0.99 2k4wA17 ILE 104 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.67 2k4wA17 ILE 104 HD13 -0.01 -0.03 -0.29 -0.04 0.88 0.51 2k4wA17 ALA 105 H -0.04 0.81 0.27 -0.55 8.40 8.89 2k4wA17 ALA 105 HA -0.00 0.00 0.77 -0.75 4.34 4.35 2k4wA17 ALA 105 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.33 2k4wA17 THR 106 H 0.00 0.03 0.26 -0.55 8.28 8.02 2k4wA17 THR 106 HA -0.01 0.35 0.47 -0.75 4.39 4.45 2k4wA17 THR 106 HB 0.00 0.10 -0.27 -0.04 4.32 4.12 2k4wA17 THR 106 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 2k4wA17 GLU 107 H 0.01 -0.04 0.22 -0.55 8.60 8.25 2k4wA17 GLU 107 HA 0.01 0.06 0.52 -0.75 4.29 4.13 2k4wA17 GLU 107 HB2 0.03 0.10 0.25 -0.04 2.09 2.43 2k4wA17 GLU 107 HB3 0.03 0.10 0.08 -0.04 1.99 2.16 2k4wA17 GLU 107 HG2 0.01 -0.09 0.03 -0.04 2.34 2.25 2k4wA17 GLU 107 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2k4wA17 PRO 108 HA 0.02 0.23 0.81 -0.51 4.44 4.99 2k4wA17 PRO 108 HB2 0.03 -0.00 -0.02 -0.04 2.28 2.26 2k4wA17 PRO 108 HB3 0.00 -0.01 0.15 -0.04 2.02 2.12 2k4wA17 PRO 108 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 2k4wA17 PRO 108 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 2k4wA17 PRO 108 HD2 0.02 -0.01 0.30 -0.04 3.68 3.95 2k4wA17 PRO 108 HD3 0.01 0.30 0.36 -0.04 3.65 4.28 2k4wA17 VAL 109 H 0.10 0.68 0.39 -0.55 8.24 8.87 2k4wA17 VAL 109 HA 0.08 0.07 0.57 -0.75 4.13 4.10 2k4wA17 VAL 109 HB 0.14 -0.03 0.04 -0.04 2.12 2.22 2k4wA17 VAL 109 HG13 0.10 0.03 -0.19 -0.04 0.97 0.87 2k4wA17 VAL 109 HG23 0.25 0.02 -0.13 -0.04 0.95 1.04 2k4wA17 THR 110 H 0.09 0.21 0.18 -0.55 8.28 8.21 2k4wA17 THR 110 HA 0.12 0.26 0.88 -0.75 4.39 4.89 2k4wA17 THR 110 HB 0.05 0.00 -0.04 -0.04 4.32 4.30 2k4wA17 THR 110 HG23 0.06 -0.04 -0.41 -0.04 1.22 0.78 2k4wA17 ALA 111 H 0.09 0.58 0.10 -0.55 8.40 8.62 2k4wA17 ALA 111 HA 0.03 0.16 0.87 -0.75 4.34 4.64 2k4wA17 ALA 111 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 2k4wA17 PRO 112 HA 0.02 0.09 -0.19 -0.51 4.44 3.84 2k4wA17 PRO 112 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 2k4wA17 PRO 112 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 2k4wA17 PRO 112 HG2 0.01 -0.01 0.01 -0.04 2.03 1.99 2k4wA17 PRO 112 HG3 0.01 0.01 0.05 -0.04 2.03 2.07 2k4wA17 PRO 112 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 2k4wA17 PRO 112 HD3 0.03 0.21 -0.09 -0.04 3.65 3.76 2k4wA17 ARG 113 H -0.00 0.13 -0.66 -0.55 8.46 7.37 2k4wA17 ARG 113 HA -0.01 0.12 0.71 -0.75 4.34 4.42 2k4wA17 ARG 113 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.92 2k4wA17 ARG 113 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2k4wA17 ARG 113 HG2 -0.04 0.05 -0.02 -0.04 1.67 1.61 2k4wA17 ARG 113 HG3 -0.03 0.01 -0.15 -0.04 1.67 1.46 2k4wA17 ARG 113 HD2 -0.04 -0.09 0.01 -0.04 3.22 3.06 2k4wA17 ARG 113 HD3 -0.05 0.18 -0.01 -0.04 3.22 3.30 2k4wA17 LEU 114 H 0.00 0.44 -0.01 -0.55 8.37 8.26 2k4wA17 LEU 114 HA 0.00 0.09 0.74 -0.75 4.35 4.44 2k4wA17 LEU 114 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.64 2k4wA17 LEU 114 HB3 -0.01 0.07 -0.29 -0.04 1.64 1.36 2k4wA17 LEU 114 HG 0.02 -0.10 -0.24 -0.04 1.64 1.28 2k4wA17 LEU 114 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.80 2k4wA17 LEU 114 HD23 -0.01 0.04 0.08 -0.04 0.89 0.96 2k4wA17 LYS 115 H 0.01 0.13 0.12 -0.55 8.42 8.13 2k4wA17 LYS 115 HA 0.03 0.08 0.69 -0.75 4.32 4.35 2k4wA17 LYS 115 HB2 0.02 0.16 0.10 -0.04 1.87 2.11 2k4wA17 LYS 115 HB3 0.01 0.05 -0.35 -0.04 1.79 1.47 2k4wA17 LYS 115 HG2 0.01 -0.03 -0.16 -0.04 1.46 1.24 2k4wA17 LYS 115 HG3 0.01 0.04 -0.07 -0.04 1.46 1.39 2k4wA17 LYS 115 HD2 0.01 0.10 -0.21 -0.04 1.69 1.55 2k4wA17 LYS 115 HD3 0.01 -0.09 -0.01 -0.04 1.68 1.55 2k4wA17 LYS 115 HE2 0.01 0.00 -0.05 -0.04 2.99 2.90 2k4wA17 LYS 115 HE3 0.00 0.06 -0.05 -0.04 2.99 2.97 2k4wA17 SER 116 H 0.02 0.13 0.06 -0.55 8.46 8.12 2k4wA17 SER 116 HA 0.02 0.19 0.70 -0.75 4.49 4.65 2k4wA17 SER 116 HB2 0.01 -0.07 0.01 -0.04 3.95 3.86 2k4wA17 SER 116 HB3 0.01 0.01 0.03 -0.04 3.93 3.95 2k4wA17 LEU 117 H 0.03 0.26 0.03 -0.55 8.37 8.13 2k4wA17 LEU 117 HA 0.04 0.10 0.31 -0.75 4.35 4.05 2k4wA17 LEU 117 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 2k4wA17 LEU 117 HB3 0.03 0.04 -0.07 -0.04 1.64 1.61 2k4wA17 LEU 117 HG 0.04 0.06 -0.21 -0.04 1.64 1.48 2k4wA17 LEU 117 HD13 0.06 0.01 -0.14 -0.04 0.93 0.82 2k4wA17 LEU 117 HD23 0.04 0.00 -0.29 -0.04 0.89 0.60 2k4wA17 ASP 118 H 0.02 0.09 -0.25 -0.55 8.40 7.71 2k4wA17 ASP 118 HA 0.02 0.08 0.34 -0.75 4.63 4.31 2k4wA17 ASP 118 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.63 2k4wA17 ASP 118 HB3 0.01 0.06 0.02 -0.04 2.70 2.76 2k4wA17 GLU 119 H 0.02 0.44 -0.48 -0.55 8.60 8.03 2k4wA17 GLU 119 HA 0.01 0.15 0.64 -0.75 4.29 4.33 2k4wA17 GLU 119 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 2k4wA17 GLU 119 HB3 0.01 -0.07 0.04 -0.04 1.99 1.92 2k4wA17 GLU 119 HG2 0.02 0.16 0.01 -0.04 2.34 2.48 2k4wA17 GLU 119 HG3 0.01 0.05 -0.13 -0.04 2.34 2.22 2k4wA17 VAL 120 H 0.02 0.54 -0.17 -0.55 8.24 8.08 2k4wA17 VAL 120 HA 0.02 0.19 0.75 -0.75 4.13 4.34 2k4wA17 VAL 120 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 2k4wA17 VAL 120 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 2k4wA17 VAL 120 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 2k4wA17 LYS 121 H 0.02 0.23 -0.17 -0.55 8.42 7.95 2k4wA17 LYS 121 HA 0.02 0.05 0.21 -0.75 4.32 3.86 2k4wA17 LYS 121 HB2 0.02 0.00 0.14 -0.04 1.87 1.98 2k4wA17 LYS 121 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 2k4wA17 LYS 121 HG2 0.01 0.14 0.01 -0.04 1.46 1.59 2k4wA17 LYS 121 HG3 0.01 0.00 -0.10 -0.04 1.46 1.34 2k4wA17 LYS 121 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2k4wA17 LYS 121 HD3 0.01 -0.10 0.06 -0.04 1.68 1.62 2k4wA17 LYS 121 HE2 0.01 0.23 0.09 -0.04 2.99 3.28 2k4wA17 LYS 121 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2k4wA17 ASP 122 H 0.02 0.13 -0.68 -0.55 8.40 7.33 2k4wA17 ASP 122 HA 0.02 0.11 0.51 -0.75 4.63 4.52 2k4wA17 ASP 122 HB2 0.01 0.05 -0.17 -0.04 2.71 2.56 2k4wA17 ASP 122 HB3 0.02 0.02 -0.06 -0.04 2.70 2.63 2k4wA17 LYS 123 H 0.03 0.31 0.13 -0.55 8.42 8.33 2k4wA17 LYS 123 HA 0.04 0.20 0.42 -0.75 4.32 4.22 2k4wA17 LYS 123 HB2 0.04 0.01 0.05 -0.04 1.87 1.92 2k4wA17 LYS 123 HB3 0.04 0.12 0.07 -0.04 1.79 1.98 2k4wA17 LYS 123 HG2 0.02 -0.22 -0.14 -0.04 1.46 1.08 2k4wA17 LYS 123 HG3 0.02 0.01 -0.02 -0.04 1.46 1.42 2k4wA17 LYS 123 HD2 0.02 0.11 -0.19 -0.04 1.69 1.59 2k4wA17 LYS 123 HD3 0.02 0.11 -0.31 -0.04 1.68 1.45 2k4wA17 LYS 123 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.84 2k4wA17 LYS 123 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2k4wA17 ALA 124 H 0.06 0.58 0.10 -0.55 8.40 8.59 2k4wA17 ALA 124 HA 0.04 0.07 0.76 -0.75 4.34 4.47 2k4wA17 ALA 124 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 2k4wA17 LEU 125 H 0.07 0.49 0.12 -0.55 8.37 8.50 2k4wA17 LEU 125 HA 0.06 0.32 0.90 -0.75 4.35 4.87 2k4wA17 LEU 125 HB2 0.20 0.05 0.12 -0.04 1.64 1.97 2k4wA17 LEU 125 HB3 0.33 0.01 -0.02 -0.04 1.64 1.91 2k4wA17 LEU 125 HG 0.11 -0.06 -0.25 -0.04 1.64 1.40 2k4wA17 LEU 125 HD13 0.21 0.01 -0.11 -0.04 0.93 1.00 2k4wA17 LEU 125 HD23 0.21 0.01 -0.12 -0.04 0.89 0.94 2k4wA17 MET 126 H -0.00 0.69 0.24 -0.55 8.47 8.85 2k4wA17 MET 126 HA 0.04 0.17 1.03 -0.75 4.52 5.00 2k4wA17 MET 126 HB2 -0.34 -0.03 -0.07 -0.04 2.15 1.67 2k4wA17 MET 126 HB3 0.07 0.09 -0.13 -0.04 2.03 2.02 2k4wA17 MET 126 HG2 -0.07 -0.04 -0.06 -0.04 2.63 2.42 2k4wA17 MET 126 HG3 -0.22 -0.09 -0.57 -0.04 2.56 1.63 2k4wA17 MET 126 HE3 -0.05 -0.03 -0.11 -0.04 2.10 1.86 2k4wA17 ILE 127 H 0.10 0.64 0.31 -0.55 8.25 8.75 2k4wA17 ILE 127 HA 0.10 0.20 0.90 -0.75 4.18 4.63 2k4wA17 ILE 127 HB 0.09 -0.12 0.13 -0.04 1.89 1.96 2k4wA17 ILE 127 HG12 0.15 0.07 -0.06 -0.04 1.49 1.61 2k4wA17 ILE 127 HG13 0.15 -0.07 -0.12 -0.04 1.21 1.13 2k4wA17 ILE 127 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.78 2k4wA17 ILE 127 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 2k4wA17 HIS 128 H 0.12 0.68 0.24 -0.55 8.41 8.91 2k4wA17 HIS 128 HA 0.04 0.07 0.90 -0.75 4.63 4.89 2k4wA17 HIS 128 HB2 -0.13 -0.07 -0.18 -0.04 3.26 2.84 2k4wA17 HIS 128 HB3 0.00 0.20 0.04 -0.04 3.20 3.40 2k4wA17 HIS 128 HD2 0.19 -0.06 -0.11 -0.04 6.97 6.94 2k4wA17 HIS 128 HE1 -0.18 -0.06 -0.20 -0.04 7.75 7.27 2k4wA17 VAL 129 H 0.08 0.72 0.20 -0.55 8.24 8.70 2k4wA17 VAL 129 HA 0.20 0.04 0.30 -0.75 4.13 3.92 2k4wA17 VAL 129 HB 0.06 -0.05 0.10 -0.04 2.12 2.20 2k4wA17 VAL 129 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.91 2k4wA17 VAL 129 HG23 0.10 -0.01 -0.30 -0.04 0.95 0.70 2k4wA17 GLY 130 H 0.10 0.35 0.22 -0.55 8.43 8.55 2k4wA17 GLY 130 HA2 0.05 0.15 0.76 -0.51 4.01 4.46 2k4wA17 GLY 130 HA3 0.06 -0.09 0.39 -0.51 4.01 3.87 2k4wA17 GLY 131 H 0.05 0.08 0.05 -0.55 8.43 8.06 2k4wA17 GLY 131 HA2 0.08 0.11 0.01 -0.51 4.01 3.71 2k4wA17 GLY 131 HA3 0.06 -0.01 0.19 -0.51 4.01 3.74 2k4wA17 ASP 132 H 0.11 0.21 -0.08 -0.55 8.40 8.09 2k4wA17 ASP 132 HA 0.32 0.11 0.68 -0.75 4.63 4.98 2k4wA17 ASP 132 HB2 0.38 0.06 -0.07 -0.04 2.71 3.04 2k4wA17 ASP 132 HB3 0.18 0.08 0.19 -0.04 2.70 3.11 2k4wA17 ASN 133 H 0.17 0.09 -0.01 -0.55 8.53 8.24 2k4wA17 ASN 133 HA 0.07 0.16 0.61 -0.75 4.76 4.84 2k4wA17 ASN 133 HB2 0.05 0.05 0.05 -0.04 2.88 2.98 2k4wA17 ASN 133 HB3 0.06 0.08 -0.28 -0.04 2.79 2.61 2k4wA17 ASN 133 HD21 0.03 0.04 -0.08 -0.04 7.03 6.98 2k4wA17 ASN 133 HD22 0.03 0.01 -0.10 -0.04 7.74 7.64 2k4wA17 MET 134 H 0.14 0.08 0.14 -0.55 8.47 8.29 2k4wA17 MET 134 HA 0.05 0.11 0.84 -0.75 4.52 4.77 2k4wA17 MET 134 HB2 0.04 -0.07 -0.01 -0.04 2.15 2.06 2k4wA17 MET 134 HB3 0.04 0.11 -0.28 -0.04 2.03 1.87 2k4wA17 MET 134 HG2 0.06 -0.07 -0.13 -0.04 2.63 2.45 2k4wA17 MET 134 HG3 0.05 -0.07 -0.34 -0.04 2.56 2.16 2k4wA17 MET 134 HE3 0.03 0.01 -0.10 -0.04 2.10 1.99 2k4wA17 SER 135 H 0.04 0.09 0.17 -0.55 8.46 8.21 2k4wA17 SER 135 HA 0.05 0.02 0.58 -0.75 4.49 4.39 2k4wA17 SER 135 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 2k4wA17 SER 135 HB3 0.12 0.12 -0.21 -0.04 3.93 3.92 2k4wA17 ASP 136 H 0.02 -0.06 0.16 -0.55 8.40 7.97 2k4wA17 ASP 136 HA 0.00 0.16 0.49 -0.75 4.63 4.53 2k4wA17 ASP 136 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 2k4wA17 ASP 136 HB3 0.01 -0.06 0.13 -0.04 2.70 2.74 2k4wA17 GLN 137 H 0.01 -0.08 -0.01 -0.55 8.47 7.85 2k4wA17 GLN 137 HA 0.01 0.14 0.48 -0.75 4.36 4.24 2k4wA17 GLN 137 HB2 0.01 0.04 0.05 -0.04 2.15 2.20 2k4wA17 GLN 137 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 2k4wA17 GLN 137 HG2 0.01 0.20 -0.18 -0.04 2.40 2.39 2k4wA17 GLN 137 HG3 0.01 0.03 -0.02 -0.04 2.39 2.38 2k4wA17 GLN 137 HE21 0.02 0.21 -0.16 -0.04 6.97 7.00 2k4wA17 GLN 137 HE22 0.03 -0.06 -0.26 -0.04 7.69 7.36 2k4wA17 PRO 138 HA 0.00 0.12 0.04 -0.51 4.44 4.09 2k4wA17 PRO 138 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 2k4wA17 PRO 138 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2k4wA17 PRO 138 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2k4wA17 PRO 138 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2k4wA17 PRO 138 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2k4wA17 PRO 138 HD3 0.00 0.19 0.22 -0.04 3.65 4.02 2k4wA17 LYS 139 H 0.00 0.05 -0.19 -0.55 8.42 7.73 2k4wA17 LYS 139 HA 0.00 0.18 0.77 -0.75 4.32 4.52 2k4wA17 LYS 139 HB2 0.01 -0.06 0.02 -0.04 1.87 1.80 2k4wA17 LYS 139 HB3 0.00 0.05 -0.05 -0.04 1.79 1.75 2k4wA17 LYS 139 HG2 0.00 0.06 -0.00 -0.04 1.46 1.48 2k4wA17 LYS 139 HG3 0.00 -0.06 -0.03 -0.04 1.46 1.33 2k4wA17 LYS 139 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2k4wA17 LYS 139 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 2k4wA17 LYS 139 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2k4wA17 LYS 139 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 2k4wA17 PRO 140 HA 0.01 0.14 0.00 -0.51 4.44 4.08 2k4wA17 PRO 140 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.27 2k4wA17 PRO 140 HB3 0.00 0.10 0.07 -0.04 2.02 2.15 2k4wA17 PRO 140 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.01 2k4wA17 PRO 140 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2k4wA17 PRO 140 HD2 -0.00 0.02 0.18 -0.04 3.68 3.84 2k4wA17 PRO 140 HD3 -0.00 0.33 0.30 -0.04 3.65 4.24 2k4wA17 LEU 141 H 0.02 0.23 0.12 -0.55 8.37 8.20 2k4wA17 LEU 141 HA 0.02 0.32 0.40 -0.75 4.35 4.34 2k4wA17 LEU 141 HB2 -0.02 0.02 -0.09 -0.04 1.64 1.52 2k4wA17 LEU 141 HB3 -0.03 -0.01 0.17 -0.04 1.64 1.73 2k4wA17 LEU 141 HG -0.27 0.06 0.09 -0.04 1.64 1.47 2k4wA17 LEU 141 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.78 2k4wA17 LEU 141 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.63 2k4wA17 GLY 142 H 0.02 0.32 -0.39 -0.55 8.43 7.83 2k4wA17 GLY 142 HA2 0.01 0.07 0.22 -0.51 4.01 3.80 2k4wA17 GLY 142 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 2k4wA17 GLY 143 H 0.01 0.44 -0.56 -0.55 8.43 7.78 2k4wA17 GLY 143 HA2 0.01 0.04 0.22 -0.51 4.01 3.77 2k4wA17 GLY 143 HA3 0.01 0.12 0.63 -0.51 4.01 4.26 2k4wA17 GLY 144 H 0.02 0.52 -0.26 -0.55 8.43 8.16 2k4wA17 GLY 144 HA2 0.04 0.02 0.23 -0.51 4.01 3.79 2k4wA17 GLY 144 HA3 0.05 0.06 0.29 -0.51 4.01 3.91 2k4wA17 GLY 145 H 0.02 0.09 -0.44 -0.55 8.43 7.57 2k4wA17 GLY 145 HA2 0.21 0.10 0.28 -0.51 4.01 4.09 2k4wA17 GLY 145 HA3 0.06 -0.01 0.21 -0.51 4.01 3.76 2k4wA17 THR 146 H -0.04 0.11 -0.58 -0.55 8.28 7.22 2k4wA17 THR 146 HA -0.11 0.07 0.56 -0.75 4.39 4.15 2k4wA17 THR 146 HB -0.02 0.05 0.07 -0.04 4.32 4.39 2k4wA17 THR 146 HG23 -0.01 0.01 0.03 -0.04 1.22 1.20 2k4wA17 ARG 147 H -0.09 0.12 0.18 -0.55 8.46 8.12 2k4wA17 ARG 147 HA -0.05 0.18 0.70 -0.75 4.34 4.42 2k4wA17 ARG 147 HB2 -0.04 -0.00 -0.01 -0.04 1.90 1.81 2k4wA17 ARG 147 HB3 0.01 -0.05 -0.09 -0.04 1.80 1.62 2k4wA17 ARG 147 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 2k4wA17 ARG 147 HG3 -0.00 0.00 -0.12 -0.04 1.67 1.51 2k4wA17 ARG 147 HD2 -0.30 0.13 -0.08 -0.04 3.22 2.93 2k4wA17 ARG 147 HD3 -0.08 -0.09 0.08 -0.04 3.22 3.09 2k4wA17 TYR 148 H 0.15 0.61 0.31 -0.55 8.29 8.81 2k4wA17 TYR 148 HA -0.02 0.22 0.80 -0.75 4.56 4.79 2k4wA17 TYR 148 HB2 -0.05 0.01 -0.05 -0.04 3.06 2.92 2k4wA17 TYR 148 HB3 -0.09 0.00 -0.03 -0.04 2.98 2.83 2k4wA17 TYR 148 HD2 -0.05 -0.00 -0.01 -0.04 7.15 7.04 2k4wA17 TYR 148 HE2 -0.03 0.04 0.07 -0.04 6.85 6.89 2k4wA17 ALA 149 H 0.09 0.36 0.30 -0.55 8.40 8.61 2k4wA17 ALA 149 HA -0.07 0.16 0.97 -0.75 4.34 4.65 2k4wA17 ALA 149 HB3 0.02 0.00 -0.17 -0.04 1.41 1.22 2k4wA17 CYS 150 H -0.02 0.62 0.33 -0.55 8.50 8.88 2k4wA17 CYS 150 HA 0.01 0.20 0.86 -0.75 4.58 4.90 2k4wA17 CYS 150 HB2 -0.01 0.06 0.05 -0.04 2.97 3.02 2k4wA17 CYS 150 HB3 -0.01 0.02 0.14 -0.04 2.97 3.07 2k4wA17 GLY 151 H 0.04 0.75 0.24 -0.55 8.43 8.92 2k4wA17 GLY 151 HA2 0.03 0.29 0.59 -0.51 4.01 4.41 2k4wA17 GLY 151 HA3 0.07 -0.02 0.22 -0.51 4.01 3.78 2k4wA17 VAL 152 H 0.03 0.14 0.01 -0.55 8.24 7.87 2k4wA17 VAL 152 HA 0.04 0.12 0.82 -0.75 4.13 4.36 2k4wA17 VAL 152 HB 0.02 -0.00 0.06 -0.04 2.12 2.16 2k4wA17 VAL 152 HG13 0.02 0.10 -0.06 -0.04 0.97 0.99 2k4wA17 VAL 152 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 2k4wA17 ILE 153 H 0.04 0.32 0.18 -0.55 8.25 8.25 2k4wA17 ILE 153 HA 0.05 -0.03 0.28 -0.75 4.18 3.73 2k4wA17 ILE 153 HB 0.04 0.06 0.09 -0.04 1.89 2.03 2k4wA17 ILE 153 HG12 0.06 -0.01 -0.08 -0.04 1.49 1.42 2k4wA17 ILE 153 HG13 0.08 -0.04 -0.07 -0.04 1.21 1.13 2k4wA17 ILE 153 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 2k4wA17 ILE 153 HD13 0.06 0.01 -0.04 -0.04 0.88 0.86 2k4wA17 LYS 154 H 0.03 0.10 0.07 -0.55 8.42 8.06 2k4wA17 LYS 154 HA 0.02 0.22 0.63 -0.75 4.32 4.43 2k4wA17 LYS 154 HB2 0.02 0.14 0.20 -0.04 1.87 2.18 2k4wA17 LYS 154 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2k4wA17 LYS 154 HG2 0.02 0.18 -0.05 -0.04 1.46 1.57 2k4wA17 LYS 154 HG3 0.01 -0.10 0.06 -0.04 1.46 1.40 2k4wA17 LYS 154 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2k4wA17 LYS 154 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 2k4wA17 LYS 154 HE2 0.02 0.16 -0.09 -0.04 2.99 3.03 2k4wA17 LYS 154 HE3 0.02 0.15 -0.36 -0.04 2.99 2.75