============================================================================= 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 4.360 -3.708 -4.392 -99.200 -91.000 HIS 36 0.900 13.694 -8.856 -0.832 -99.200 -91.000 HIS 45 0.900 -1.414 -9.157 4.118 -99.200 -91.000 PHE 47 1.000 1.246 -2.398 -4.857 -99.200 -91.000 HIS 48 0.900 -5.047 1.014 -0.342 -99.200 -91.000 HIS 50 0.900 -2.013 5.686 1.633 -99.200 -91.000 HIS 73 0.900 -6.863 4.375 0.410 -99.200 -91.000 HIS 82 0.900 -10.619 1.515 -1.135 -99.200 -91.000 HIS 90 0.900 -9.363 6.509 -2.105 -99.200 -91.000 HIS 128 0.900 -2.982 -0.229 3.352 -99.200 -91.000 TYR 148 0.840 2.809 -7.565 9.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4wA20 ALA 1 HA 0.01 -0.04 0.23 -0.75 4.34 3.78 2k4wA20 ALA 1 HB3 0.01 -0.03 0.04 -0.04 1.41 1.40 2k4wA20 SER 2 H 0.01 0.10 0.14 -0.55 8.46 8.17 2k4wA20 SER 2 HA 0.01 0.31 0.22 -0.75 4.49 4.28 2k4wA20 SER 2 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 2k4wA20 SER 2 HB3 -0.01 0.02 -0.12 -0.04 3.93 3.78 2k4wA20 GLU 3 H 0.02 0.86 0.36 -0.55 8.60 9.30 2k4wA20 GLU 3 HA 0.01 0.08 0.66 -0.75 4.29 4.29 2k4wA20 GLU 3 HB2 0.03 0.06 -0.12 -0.04 2.09 2.02 2k4wA20 GLU 3 HB3 0.04 -0.02 0.05 -0.04 1.99 2.03 2k4wA20 GLU 3 HG2 0.03 -0.03 -0.09 -0.04 2.34 2.22 2k4wA20 GLU 3 HG3 0.03 0.02 -0.24 -0.04 2.34 2.10 2k4wA20 LYS 4 H -0.00 0.21 0.08 -0.55 8.42 8.16 2k4wA20 LYS 4 HA -0.03 0.11 0.61 -0.75 4.32 4.25 2k4wA20 LYS 4 HB2 -0.03 -0.02 -0.06 -0.04 1.87 1.72 2k4wA20 LYS 4 HB3 -0.02 0.03 0.17 -0.04 1.79 1.93 2k4wA20 LYS 4 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.28 2k4wA20 LYS 4 HG3 -0.07 0.01 -0.14 -0.04 1.46 1.21 2k4wA20 LYS 4 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 2k4wA20 LYS 4 HD3 -0.05 -0.00 -0.07 -0.04 1.68 1.52 2k4wA20 LYS 4 HE2 -0.11 0.02 -0.08 -0.04 2.99 2.78 2k4wA20 LYS 4 HE3 -0.06 -0.02 -0.08 -0.04 2.99 2.79 2k4wA20 VAL 5 H -0.02 0.60 0.35 -0.55 8.24 8.63 2k4wA20 VAL 5 HA 0.01 0.10 0.39 -0.75 4.13 3.88 2k4wA20 VAL 5 HB 0.03 0.05 0.10 -0.04 2.12 2.26 2k4wA20 VAL 5 HG13 0.05 0.06 -0.35 -0.04 0.97 0.68 2k4wA20 VAL 5 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.80 2k4wA20 GLY 6 H 0.00 0.23 0.21 -0.55 8.43 8.33 2k4wA20 GLY 6 HA2 -0.01 0.03 0.59 -0.51 4.01 4.10 2k4wA20 GLY 6 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 2k4wA20 MET 7 H -0.04 0.24 0.31 -0.55 8.47 8.44 2k4wA20 MET 7 HA -0.03 0.16 0.50 -0.75 4.52 4.39 2k4wA20 MET 7 HB2 -0.06 0.03 0.02 -0.04 2.15 2.09 2k4wA20 MET 7 HB3 -0.05 -0.01 -0.14 -0.04 2.03 1.79 2k4wA20 MET 7 HG2 -0.02 0.03 -0.27 -0.04 2.63 2.33 2k4wA20 MET 7 HG3 -0.05 0.00 -0.22 -0.04 2.56 2.25 2k4wA20 MET 7 HE3 0.17 -0.01 -0.39 -0.04 2.10 1.83 2k4wA20 ASN 8 H -0.05 0.68 0.42 -0.55 8.53 9.04 2k4wA20 ASN 8 HA -0.07 0.16 0.74 -0.75 4.76 4.84 2k4wA20 ASN 8 HB2 -0.04 0.06 0.00 -0.04 2.88 2.86 2k4wA20 ASN 8 HB3 -0.05 -0.07 0.07 -0.04 2.79 2.69 2k4wA20 ASN 8 HD21 -0.04 0.02 -0.21 -0.04 7.03 6.76 2k4wA20 ASN 8 HD22 -0.04 0.00 -0.36 -0.04 7.74 7.30 2k4wA20 LEU 9 H -0.11 0.74 0.34 -0.55 8.37 8.79 2k4wA20 LEU 9 HA -0.25 0.35 0.62 -0.75 4.35 4.32 2k4wA20 LEU 9 HB2 -0.16 -0.21 0.34 -0.04 1.64 1.57 2k4wA20 LEU 9 HB3 -0.35 0.07 0.23 -0.04 1.64 1.55 2k4wA20 LEU 9 HG -0.13 0.02 0.13 -0.04 1.64 1.62 2k4wA20 LEU 9 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.76 2k4wA20 LEU 9 HD23 -0.37 0.01 -0.04 -0.04 0.89 0.45 2k4wA20 VAL 10 H -0.11 0.47 0.09 -0.55 8.24 8.14 2k4wA20 VAL 10 HA -0.07 0.06 0.44 -0.75 4.13 3.81 2k4wA20 VAL 10 HB -0.05 0.01 -0.21 -0.04 2.12 1.83 2k4wA20 VAL 10 HG13 -0.06 -0.03 -0.01 -0.04 0.97 0.83 2k4wA20 VAL 10 HG23 -0.06 0.00 -0.14 -0.04 0.95 0.70 2k4wA20 THR 11 H -0.05 0.62 0.29 -0.55 8.28 8.59 2k4wA20 THR 11 HA -0.03 0.09 0.41 -0.75 4.39 4.11 2k4wA20 THR 11 HB -0.07 0.25 -0.01 -0.04 4.32 4.45 2k4wA20 THR 11 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 2k4wA20 ALA 12 H -0.01 0.23 0.11 -0.55 8.40 8.19 2k4wA20 ALA 12 HA -0.00 0.01 0.28 -0.75 4.34 3.87 2k4wA20 ALA 12 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 2k4wA20 GLN 13 H -0.01 0.60 0.69 -0.55 8.47 9.20 2k4wA20 GLN 13 HA -0.01 0.05 0.69 -0.75 4.36 4.34 2k4wA20 GLN 13 HB2 -0.02 0.10 0.15 -0.04 2.15 2.34 2k4wA20 GLN 13 HB3 -0.01 0.01 0.00 -0.04 2.02 1.97 2k4wA20 GLN 13 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 2k4wA20 GLN 13 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.38 2k4wA20 GLN 13 HE21 -0.00 0.05 -0.15 -0.04 6.97 6.82 2k4wA20 GLN 13 HE22 -0.00 -0.04 -0.22 -0.04 7.69 7.38 2k4wA20 GLY 14 H -0.02 0.45 -0.17 -0.55 8.43 8.14 2k4wA20 GLY 14 HA2 -0.02 0.06 0.12 -0.51 4.01 3.65 2k4wA20 GLY 14 HA3 -0.02 0.12 0.76 -0.51 4.01 4.36 2k4wA20 VAL 15 H -0.02 0.11 0.05 -0.55 8.24 7.83 2k4wA20 VAL 15 HA -0.04 -0.05 0.28 -0.75 4.13 3.56 2k4wA20 VAL 15 HB -0.02 0.04 0.06 -0.04 2.12 2.15 2k4wA20 VAL 15 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 2k4wA20 VAL 15 HG23 -0.02 -0.00 -0.00 -0.04 0.95 0.88 2k4wA20 GLY 16 H -0.06 -0.03 -0.14 -0.55 8.43 7.66 2k4wA20 GLY 16 HA2 -0.04 0.14 0.64 -0.51 4.01 4.23 2k4wA20 GLY 16 HA3 -0.07 0.21 0.37 -0.51 4.01 4.01 2k4wA20 GLN 17 H -0.08 0.25 0.23 -0.55 8.47 8.33 2k4wA20 GLN 17 HA -0.04 0.16 0.71 -0.75 4.36 4.44 2k4wA20 GLN 17 HB2 -0.04 0.00 0.17 -0.04 2.15 2.25 2k4wA20 GLN 17 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.97 2k4wA20 GLN 17 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 2k4wA20 GLN 17 HG3 -0.06 -0.02 -0.19 -0.04 2.39 2.07 2k4wA20 GLN 17 HE21 -0.04 0.36 -0.07 -0.04 6.97 7.19 2k4wA20 GLN 17 HE22 -0.03 -0.05 0.03 -0.04 7.69 7.60 2k4wA20 SER 18 H -0.04 0.18 0.19 -0.55 8.46 8.25 2k4wA20 SER 18 HA -0.06 0.23 0.96 -0.75 4.49 4.87 2k4wA20 SER 18 HB2 -0.04 0.03 -0.07 -0.04 3.95 3.82 2k4wA20 SER 18 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.94 2k4wA20 ILE 19 H -0.07 0.26 0.26 -0.55 8.25 8.15 2k4wA20 ILE 19 HA -0.06 0.13 0.67 -0.75 4.18 4.17 2k4wA20 ILE 19 HB -0.04 -0.09 0.17 -0.04 1.89 1.89 2k4wA20 ILE 19 HG12 -0.04 0.05 -0.06 -0.04 1.49 1.40 2k4wA20 ILE 19 HG13 -0.06 0.05 -0.15 -0.04 1.21 1.01 2k4wA20 ILE 19 HG23 -0.03 0.02 -0.17 -0.04 0.93 0.71 2k4wA20 ILE 19 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.76 2k4wA20 GLY 20 H -0.10 0.06 0.19 -0.55 8.43 8.04 2k4wA20 GLY 20 HA2 -0.39 0.06 0.39 -0.51 4.01 3.55 2k4wA20 GLY 20 HA3 -0.32 0.13 0.43 -0.51 4.01 3.75 2k4wA20 THR 21 H -0.25 0.17 0.07 -0.55 8.28 7.71 2k4wA20 THR 21 HA -0.02 0.05 0.88 -0.75 4.39 4.55 2k4wA20 THR 21 HB 0.03 0.11 -0.42 -0.04 4.32 4.00 2k4wA20 THR 21 HG23 0.11 0.00 -0.19 -0.04 1.22 1.10 2k4wA20 VAL 22 H -0.07 0.71 0.21 -0.55 8.24 8.53 2k4wA20 VAL 22 HA -0.19 0.13 0.29 -0.75 4.13 3.61 2k4wA20 VAL 22 HB -0.55 -0.02 -0.01 -0.04 2.12 1.50 2k4wA20 VAL 22 HG13 -1.59 0.02 -0.47 -0.04 0.97 -1.11 2k4wA20 VAL 22 HG23 -0.43 -0.02 -0.13 -0.04 0.95 0.33 2k4wA20 VAL 23 H -0.19 0.78 0.15 -0.55 8.24 8.42 2k4wA20 VAL 23 HA -0.08 0.04 0.90 -0.75 4.13 4.24 2k4wA20 VAL 23 HB -0.14 -0.05 0.00 -0.04 2.12 1.89 2k4wA20 VAL 23 HG13 -0.10 0.05 0.02 -0.04 0.97 0.90 2k4wA20 VAL 23 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.63 2k4wA20 ILE 24 H -0.00 0.72 0.34 -0.55 8.25 8.76 2k4wA20 ILE 24 HA 0.11 0.31 0.76 -0.75 4.18 4.61 2k4wA20 ILE 24 HB 0.10 -0.00 0.18 -0.04 1.89 2.13 2k4wA20 ILE 24 HG12 0.39 0.03 -0.25 -0.04 1.49 1.62 2k4wA20 ILE 24 HG13 0.15 0.03 -0.11 -0.04 1.21 1.25 2k4wA20 ILE 24 HG23 0.16 -0.02 -0.28 -0.04 0.93 0.75 2k4wA20 ILE 24 HD13 0.35 -0.01 -0.13 -0.04 0.88 1.04 2k4wA20 ASP 25 H 0.07 0.67 0.15 -0.55 8.40 8.74 2k4wA20 ASP 25 HA 0.03 0.25 0.86 -0.75 4.63 5.02 2k4wA20 ASP 25 HB2 0.01 -0.07 -0.12 -0.04 2.71 2.48 2k4wA20 ASP 25 HB3 0.02 0.01 0.11 -0.04 2.70 2.79 2k4wA20 GLU 26 H 0.04 0.80 0.22 -0.55 8.60 9.11 2k4wA20 GLU 26 HA 0.05 -0.06 0.29 -0.75 4.29 3.81 2k4wA20 GLU 26 HB2 0.03 0.09 0.10 -0.04 2.09 2.28 2k4wA20 GLU 26 HB3 0.02 0.05 -0.04 -0.04 1.99 1.99 2k4wA20 GLU 26 HG2 0.04 -0.11 -0.20 -0.04 2.34 2.02 2k4wA20 GLU 26 HG3 0.03 -0.12 -0.10 -0.04 2.34 2.10 2k4wA20 THR 27 H 0.03 0.33 0.18 -0.55 8.28 8.28 2k4wA20 THR 27 HA 0.02 0.15 0.59 -0.75 4.39 4.40 2k4wA20 THR 27 HB 0.02 0.25 -0.34 -0.04 4.32 4.22 2k4wA20 THR 27 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 2k4wA20 GLU 28 H 0.02 0.18 0.15 -0.55 8.60 8.40 2k4wA20 GLU 28 HA 0.01 0.09 0.45 -0.75 4.29 4.09 2k4wA20 GLU 28 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 2k4wA20 GLU 28 HB3 0.01 0.01 0.15 -0.04 1.99 2.12 2k4wA20 GLU 28 HG2 0.02 -0.06 0.10 -0.04 2.34 2.36 2k4wA20 GLU 28 HG3 0.02 0.06 -0.08 -0.04 2.34 2.29 2k4wA20 GLY 29 H 0.03 0.05 -0.35 -0.55 8.43 7.60 2k4wA20 GLY 29 HA2 0.02 0.17 0.61 -0.51 4.01 4.30 2k4wA20 GLY 29 HA3 0.03 -0.01 0.19 -0.51 4.01 3.71 2k4wA20 GLY 30 H 0.03 0.43 -0.48 -0.55 8.43 7.87 2k4wA20 GLY 30 HA2 0.03 0.03 0.35 -0.51 4.01 3.90 2k4wA20 GLY 30 HA3 0.03 0.23 0.58 -0.51 4.01 4.34 2k4wA20 LEU 31 H 0.05 0.41 0.13 -0.55 8.37 8.42 2k4wA20 LEU 31 HA 0.09 0.04 0.20 -0.75 4.35 3.92 2k4wA20 LEU 31 HB2 0.10 0.04 0.14 -0.04 1.64 1.87 2k4wA20 LEU 31 HB3 0.17 0.01 -0.14 -0.04 1.64 1.64 2k4wA20 LEU 31 HG 0.05 -0.01 -0.12 -0.04 1.64 1.52 2k4wA20 LEU 31 HD13 0.06 0.01 -0.12 -0.04 0.93 0.85 2k4wA20 LEU 31 HD23 0.07 -0.02 -0.37 -0.04 0.89 0.52 2k4wA20 LYS 32 H 0.09 0.66 0.17 -0.55 8.42 8.79 2k4wA20 LYS 32 HA 0.13 0.18 0.80 -0.75 4.32 4.68 2k4wA20 LYS 32 HB2 0.06 -0.01 0.05 -0.04 1.87 1.93 2k4wA20 LYS 32 HB3 0.06 -0.07 0.20 -0.04 1.79 1.94 2k4wA20 LYS 32 HG2 0.07 0.07 -0.26 -0.04 1.46 1.30 2k4wA20 LYS 32 HG3 0.07 0.00 -0.13 -0.04 1.46 1.36 2k4wA20 LYS 32 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 2k4wA20 LYS 32 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 2k4wA20 LYS 32 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 2k4wA20 LYS 32 HE3 0.02 0.02 -0.12 -0.04 2.99 2.86 2k4wA20 PHE 33 H 0.27 0.51 0.10 -0.55 8.34 8.67 2k4wA20 PHE 33 HA -0.03 0.09 0.45 -0.75 4.62 4.37 2k4wA20 PHE 33 HB2 0.11 0.01 -0.07 -0.04 3.15 3.17 2k4wA20 PHE 33 HB3 -0.10 -0.05 0.11 -0.04 3.06 2.98 2k4wA20 PHE 33 HD2 -0.28 -0.01 -0.16 -0.04 7.28 6.79 2k4wA20 PHE 33 HE2 -0.37 -0.01 -0.15 -0.04 7.38 6.81 2k4wA20 PHE 33 HZ -0.35 -0.02 -0.20 -0.04 7.32 6.71 2k4wA20 THR 34 H -0.15 0.78 0.25 -0.55 8.28 8.61 2k4wA20 THR 34 HA -0.06 0.23 0.78 -0.75 4.39 4.59 2k4wA20 THR 34 HB -0.08 -0.10 0.12 -0.04 4.32 4.22 2k4wA20 THR 34 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 2k4wA20 PRO 35 HA -0.18 0.05 0.64 -0.51 4.44 4.44 2k4wA20 PRO 35 HB2 -0.09 0.01 -0.07 -0.04 2.28 2.09 2k4wA20 PRO 35 HB3 -0.23 0.02 -0.02 -0.04 2.02 1.75 2k4wA20 PRO 35 HG2 -0.04 -0.08 -0.44 -0.04 2.03 1.43 2k4wA20 PRO 35 HG3 -0.04 0.05 -0.04 -0.04 2.03 1.96 2k4wA20 PRO 35 HD2 -0.05 0.06 -0.21 -0.04 3.68 3.44 2k4wA20 PRO 35 HD3 -0.11 0.29 -0.01 -0.04 3.65 3.78 2k4wA20 HIS 36 H 0.00 0.25 0.21 -0.55 8.41 8.33 2k4wA20 HIS 36 HA -0.06 0.23 0.57 -0.75 4.63 4.62 2k4wA20 HIS 36 HB2 -0.05 -0.02 0.17 -0.04 3.26 3.33 2k4wA20 HIS 36 HB3 -0.07 0.10 -0.26 -0.04 3.20 2.94 2k4wA20 HIS 36 HD2 -0.10 0.17 -0.20 -0.04 6.97 6.79 2k4wA20 HIS 36 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 2k4wA20 LEU 37 H -0.09 0.23 0.22 -0.55 8.37 8.18 2k4wA20 LEU 37 HA -0.21 0.27 0.87 -0.75 4.35 4.53 2k4wA20 LEU 37 HB2 -0.07 -0.03 0.01 -0.04 1.64 1.51 2k4wA20 LEU 37 HB3 -0.08 0.03 -0.07 -0.04 1.64 1.48 2k4wA20 LEU 37 HG -0.19 -0.04 -0.16 -0.04 1.64 1.21 2k4wA20 LEU 37 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 2k4wA20 LEU 37 HD23 -0.08 -0.01 -0.23 -0.04 0.89 0.53 2k4wA20 LYS 38 H -0.08 0.40 0.26 -0.55 8.42 8.44 2k4wA20 LYS 38 HA -0.04 0.10 0.77 -0.75 4.32 4.40 2k4wA20 LYS 38 HB2 -0.03 -0.01 0.14 -0.04 1.87 1.93 2k4wA20 LYS 38 HB3 -0.04 0.00 -0.11 -0.04 1.79 1.60 2k4wA20 LYS 38 HG2 -0.06 0.08 0.13 -0.04 1.46 1.57 2k4wA20 LYS 38 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.40 2k4wA20 LYS 38 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.59 2k4wA20 LYS 38 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 2k4wA20 LYS 38 HE2 -0.11 -0.14 0.04 -0.04 2.99 2.73 2k4wA20 LYS 38 HE3 -0.16 0.18 0.23 -0.04 2.99 3.20 2k4wA20 ALA 39 H -0.02 0.02 -0.10 -0.55 8.40 7.76 2k4wA20 ALA 39 HA -0.00 0.18 0.65 -0.75 4.34 4.42 2k4wA20 ALA 39 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 2k4wA20 LEU 40 H -0.05 0.64 0.13 -0.55 8.37 8.54 2k4wA20 LEU 40 HA -0.49 0.19 0.76 -0.75 4.35 4.06 2k4wA20 LEU 40 HB2 -0.24 0.08 -0.23 -0.04 1.64 1.21 2k4wA20 LEU 40 HB3 -0.63 0.03 0.03 -0.04 1.64 1.03 2k4wA20 LEU 40 HG 0.01 -0.05 -0.33 -0.04 1.64 1.23 2k4wA20 LEU 40 HD13 -0.05 -0.00 -0.25 -0.04 0.93 0.59 2k4wA20 LEU 40 HD23 -0.10 -0.00 -0.16 -0.04 0.89 0.58 2k4wA20 PRO 41 HA -0.10 0.14 0.56 -0.51 4.44 4.53 2k4wA20 PRO 41 HB2 -0.01 -0.00 -0.02 -0.04 2.28 2.21 2k4wA20 PRO 41 HB3 -0.10 0.02 0.08 -0.04 2.02 1.98 2k4wA20 PRO 41 HG2 -0.15 0.04 0.07 -0.04 2.03 1.94 2k4wA20 PRO 41 HG3 -0.26 0.05 0.06 -0.04 2.03 1.84 2k4wA20 PRO 41 HD2 -1.69 0.09 0.18 -0.04 3.68 2.22 2k4wA20 PRO 41 HD3 -0.77 0.14 0.07 -0.04 3.65 3.05 2k4wA20 PRO 42 HA -0.00 0.04 -0.14 -0.51 4.44 3.83 2k4wA20 PRO 42 HB2 -0.01 -0.09 -0.07 -0.04 2.28 2.07 2k4wA20 PRO 42 HB3 -0.02 0.01 -0.26 -0.04 2.02 1.71 2k4wA20 PRO 42 HG2 -0.01 -0.00 -0.14 -0.04 2.03 1.83 2k4wA20 PRO 42 HG3 -0.01 0.07 -0.06 -0.04 2.03 1.99 2k4wA20 PRO 42 HD2 -0.02 0.06 0.02 -0.04 3.68 3.70 2k4wA20 PRO 42 HD3 -0.03 0.18 0.15 -0.04 3.65 3.91 2k4wA20 GLY 43 H 0.03 0.37 -0.35 -0.55 8.43 7.94 2k4wA20 GLY 43 HA2 -0.05 0.12 0.62 -0.51 4.01 4.19 2k4wA20 GLY 43 HA3 -0.10 -0.05 0.31 -0.51 4.01 3.66 2k4wA20 GLU 44 H -0.22 0.17 0.18 -0.55 8.60 8.19 2k4wA20 GLU 44 HA -0.09 0.16 0.85 -0.75 4.29 4.46 2k4wA20 GLU 44 HB2 -0.10 -0.07 0.12 -0.04 2.09 2.00 2k4wA20 GLU 44 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.87 2k4wA20 GLU 44 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.25 2k4wA20 GLU 44 HG3 -0.05 -0.03 -0.19 -0.04 2.34 2.03 2k4wA20 HIS 45 H -0.02 0.57 0.13 -0.55 8.41 8.54 2k4wA20 HIS 45 HA 0.03 0.17 0.49 -0.75 4.63 4.57 2k4wA20 HIS 45 HB2 0.03 0.07 0.06 -0.04 3.26 3.38 2k4wA20 HIS 45 HB3 0.06 0.06 -0.05 -0.04 3.20 3.23 2k4wA20 HIS 45 HD2 -0.03 0.02 -0.29 -0.04 6.97 6.63 2k4wA20 HIS 45 HE1 -0.08 -0.01 0.01 -0.04 7.75 7.62 2k4wA20 GLY 46 H 0.12 0.55 -0.28 -0.55 8.43 8.27 2k4wA20 GLY 46 HA2 0.11 -0.06 0.63 -0.51 4.01 4.18 2k4wA20 GLY 46 HA3 0.05 0.08 0.29 -0.51 4.01 3.92 2k4wA20 PHE 47 H 0.18 0.29 0.11 -0.55 8.34 8.37 2k4wA20 PHE 47 HA -0.04 0.28 0.92 -0.75 4.62 5.02 2k4wA20 PHE 47 HB2 -0.02 -0.02 -0.06 -0.04 3.15 3.01 2k4wA20 PHE 47 HB3 -0.06 0.19 0.06 -0.04 3.06 3.21 2k4wA20 PHE 47 HD2 -0.24 0.12 -0.05 -0.04 7.28 7.06 2k4wA20 PHE 47 HE2 -0.49 -0.02 -0.15 -0.04 7.38 6.68 2k4wA20 PHE 47 HZ -0.70 -0.04 -0.16 -0.04 7.32 6.37 2k4wA20 HIS 48 H 0.17 0.50 0.22 -0.55 8.41 8.75 2k4wA20 HIS 48 HA -0.14 0.20 0.87 -0.75 4.63 4.81 2k4wA20 HIS 48 HB2 0.28 -0.08 -0.05 -0.04 3.26 3.37 2k4wA20 HIS 48 HB3 0.02 0.21 0.07 -0.04 3.20 3.45 2k4wA20 HIS 48 HD2 0.02 0.11 0.01 -0.04 6.97 7.07 2k4wA20 HIS 48 HE1 -0.57 -0.00 -0.06 -0.04 7.75 7.07 2k4wA20 ILE 49 H 0.00 0.81 0.33 -0.55 8.25 8.84 2k4wA20 ILE 49 HA 0.11 0.21 0.87 -0.75 4.18 4.62 2k4wA20 ILE 49 HB -0.05 -0.03 0.11 -0.04 1.89 1.87 2k4wA20 ILE 49 HG12 0.02 0.02 -0.00 -0.04 1.49 1.49 2k4wA20 ILE 49 HG13 -0.19 -0.04 -0.23 -0.04 1.21 0.71 2k4wA20 ILE 49 HG23 0.02 0.00 -0.08 -0.04 0.93 0.84 2k4wA20 ILE 49 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.66 2k4wA20 HIS 50 H 0.16 0.64 0.24 -0.55 8.41 8.91 2k4wA20 HIS 50 HA 0.04 0.16 0.79 -0.75 4.63 4.86 2k4wA20 HIS 50 HB2 0.05 -0.12 -0.22 -0.04 3.26 2.93 2k4wA20 HIS 50 HB3 0.05 0.25 -0.12 -0.04 3.20 3.34 2k4wA20 HIS 50 HD2 0.14 -0.09 -0.69 -0.04 6.97 6.28 2k4wA20 HIS 50 HE1 0.26 0.01 -0.10 -0.04 7.75 7.88 2k4wA20 ALA 51 H 0.03 0.44 0.23 -0.55 8.40 8.56 2k4wA20 ALA 51 HA 0.02 -0.01 0.18 -0.75 4.34 3.78 2k4wA20 ALA 51 HB3 -0.00 -0.06 0.16 -0.04 1.41 1.47 2k4wA20 ASN 52 H 0.07 0.65 -0.03 -0.55 8.53 8.68 2k4wA20 ASN 52 HA 0.03 0.20 0.90 -0.75 4.76 5.14 2k4wA20 ASN 52 HB2 0.04 0.10 -0.02 -0.04 2.88 2.96 2k4wA20 ASN 52 HB3 0.03 -0.01 -0.03 -0.04 2.79 2.74 2k4wA20 ASN 52 HD21 0.03 0.00 -0.17 -0.04 7.03 6.85 2k4wA20 ASN 52 HD22 0.02 -0.04 -0.09 -0.04 7.74 7.59 2k4wA20 GLY 53 H 0.03 0.43 0.17 -0.55 8.43 8.52 2k4wA20 GLY 53 HA2 0.03 0.03 0.05 -0.51 4.01 3.61 2k4wA20 GLY 53 HA3 0.03 0.10 0.16 -0.51 4.01 3.78 2k4wA20 SER 54 H 0.02 0.42 -0.19 -0.55 8.46 8.17 2k4wA20 SER 54 HA 0.00 0.06 0.41 -0.75 4.49 4.21 2k4wA20 SER 54 HB2 0.01 0.19 -0.26 -0.04 3.95 3.85 2k4wA20 SER 54 HB3 0.02 0.05 -0.22 -0.04 3.93 3.73 2k4wA20 CYS 55 H -0.01 0.17 -0.04 -0.55 8.50 8.07 2k4wA20 CYS 55 HA -0.03 0.10 0.17 -0.75 4.58 4.06 2k4wA20 CYS 55 HB2 -0.03 0.00 0.00 -0.04 2.97 2.91 2k4wA20 CYS 55 HB3 -0.05 0.06 0.09 -0.04 2.97 3.04 2k4wA20 GLN 56 H -0.00 0.44 -0.60 -0.55 8.47 7.76 2k4wA20 GLN 56 HA -0.01 0.13 0.33 -0.75 4.36 4.07 2k4wA20 GLN 56 HB2 0.00 -0.07 0.05 -0.04 2.15 2.10 2k4wA20 GLN 56 HB3 0.00 0.15 -0.02 -0.04 2.02 2.12 2k4wA20 GLN 56 HG2 -0.00 -0.13 -0.21 -0.04 2.40 2.01 2k4wA20 GLN 56 HG3 0.00 0.04 -0.05 -0.04 2.39 2.33 2k4wA20 GLN 56 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 2k4wA20 GLN 56 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 2k4wA20 PRO 57 HA 0.01 -0.07 0.58 -0.51 4.44 4.45 2k4wA20 PRO 57 HB2 0.00 0.03 -0.29 -0.04 2.28 1.99 2k4wA20 PRO 57 HB3 0.00 0.14 -0.66 -0.04 2.02 1.46 2k4wA20 PRO 57 HG2 -0.00 0.15 -0.55 -0.04 2.03 1.58 2k4wA20 PRO 57 HG3 -0.01 -0.05 -0.50 -0.04 2.03 1.43 2k4wA20 PRO 57 HD2 -0.01 0.12 0.06 -0.04 3.68 3.81 2k4wA20 PRO 57 HD3 -0.01 0.31 0.12 -0.04 3.65 4.02 2k4wA20 ALA 58 H 0.01 0.12 0.09 -0.55 8.40 8.08 2k4wA20 ALA 58 HA 0.00 0.21 0.63 -0.75 4.34 4.43 2k4wA20 ALA 58 HB3 0.01 0.03 -0.07 -0.04 1.41 1.34 2k4wA20 ILE 59 H 0.00 0.21 0.09 -0.55 8.25 8.01 2k4wA20 ILE 59 HA 0.01 0.24 0.75 -0.75 4.18 4.42 2k4wA20 ILE 59 HB 0.00 -0.01 0.13 -0.04 1.89 1.97 2k4wA20 ILE 59 HG12 0.00 0.02 -0.01 -0.04 1.49 1.46 2k4wA20 ILE 59 HG13 0.00 0.01 -0.05 -0.04 1.21 1.13 2k4wA20 ILE 59 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 2k4wA20 ILE 59 HD13 0.00 0.01 -0.19 -0.04 0.88 0.65 2k4wA20 LYS 60 H 0.01 0.78 0.17 -0.55 8.42 8.83 2k4wA20 LYS 60 HA 0.01 0.08 0.80 -0.75 4.32 4.46 2k4wA20 LYS 60 HB2 0.01 -0.01 -0.28 -0.04 1.87 1.54 2k4wA20 LYS 60 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 2k4wA20 LYS 60 HG2 0.01 0.02 -0.09 -0.04 1.46 1.35 2k4wA20 LYS 60 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2k4wA20 LYS 60 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2k4wA20 LYS 60 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 2k4wA20 LYS 60 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2k4wA20 LYS 60 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2k4wA20 ASP 61 H 0.01 0.17 0.12 -0.55 8.40 8.15 2k4wA20 ASP 61 HA 0.00 0.04 0.33 -0.75 4.63 4.25 2k4wA20 ASP 61 HB2 0.01 0.14 -0.03 -0.04 2.71 2.79 2k4wA20 ASP 61 HB3 0.01 0.03 0.18 -0.04 2.70 2.87 2k4wA20 GLY 62 H 0.00 0.04 -0.23 -0.55 8.43 7.70 2k4wA20 GLY 62 HA2 0.00 -0.01 0.21 -0.51 4.01 3.70 2k4wA20 GLY 62 HA3 0.00 0.10 0.28 -0.51 4.01 3.88 2k4wA20 GLN 63 H 0.01 0.27 -0.42 -0.55 8.47 7.78 2k4wA20 GLN 63 HA 0.01 0.12 0.72 -0.75 4.36 4.45 2k4wA20 GLN 63 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2k4wA20 GLN 63 HB3 0.01 0.08 -0.15 -0.04 2.02 1.91 2k4wA20 GLN 63 HG2 0.01 0.19 -0.01 -0.04 2.40 2.55 2k4wA20 GLN 63 HG3 0.01 -0.05 -0.15 -0.04 2.39 2.15 2k4wA20 GLN 63 HE21 0.01 0.44 0.05 -0.04 6.97 7.42 2k4wA20 GLN 63 HE22 0.01 -0.08 0.01 -0.04 7.69 7.59 2k4wA20 ALA 64 H 0.01 0.18 0.15 -0.55 8.40 8.19 2k4wA20 ALA 64 HA 0.01 0.28 0.84 -0.75 4.34 4.71 2k4wA20 ALA 64 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2k4wA20 VAL 65 H 0.01 0.65 0.32 -0.55 8.24 8.67 2k4wA20 VAL 65 HA 0.02 0.11 0.03 -0.75 4.13 3.54 2k4wA20 VAL 65 HB 0.02 0.03 0.14 -0.04 2.12 2.28 2k4wA20 VAL 65 HG13 0.01 0.03 0.01 -0.04 0.97 0.99 2k4wA20 VAL 65 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 2k4wA20 ALA 66 H 0.02 0.55 -0.16 -0.55 8.40 8.26 2k4wA20 ALA 66 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 2k4wA20 ALA 66 HB3 0.05 0.04 -0.01 -0.04 1.41 1.46 2k4wA20 ALA 67 H 0.04 0.63 0.12 -0.55 8.40 8.64 2k4wA20 ALA 67 HA 0.01 -0.05 -0.20 -0.75 4.34 3.34 2k4wA20 ALA 67 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.23 2k4wA20 GLU 68 H 0.02 0.45 0.23 -0.55 8.60 8.76 2k4wA20 GLU 68 HA 0.06 0.22 0.78 -0.75 4.29 4.59 2k4wA20 GLU 68 HB2 0.03 0.04 0.02 -0.04 2.09 2.14 2k4wA20 GLU 68 HB3 0.02 -0.01 0.11 -0.04 1.99 2.06 2k4wA20 GLU 68 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.19 2k4wA20 GLU 68 HG3 0.03 0.02 0.05 -0.04 2.34 2.41 2k4wA20 ALA 69 H 0.02 0.43 0.23 -0.55 8.40 8.54 2k4wA20 ALA 69 HA 0.02 0.03 0.31 -0.75 4.34 3.96 2k4wA20 ALA 69 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2k4wA20 ALA 70 H 0.04 0.03 -0.52 -0.55 8.40 7.40 2k4wA20 ALA 70 HA 0.05 0.05 0.33 -0.75 4.34 4.02 2k4wA20 ALA 70 HB3 0.03 0.01 -0.20 -0.04 1.41 1.20 2k4wA20 GLY 71 H 0.08 0.43 -0.38 -0.55 8.43 8.02 2k4wA20 GLY 71 HA2 0.04 0.03 0.34 -0.51 4.01 3.92 2k4wA20 GLY 71 HA3 0.06 -0.04 0.66 -0.51 4.01 4.18 2k4wA20 GLY 72 H -0.02 0.05 0.18 -0.55 8.43 8.09 2k4wA20 GLY 72 HA2 -0.11 0.22 0.62 -0.51 4.01 4.23 2k4wA20 GLY 72 HA3 -0.19 0.03 0.36 -0.51 4.01 3.70 2k4wA20 HIS 73 H -0.74 0.17 0.05 -0.55 8.41 7.36 2k4wA20 HIS 73 HA -0.78 0.35 0.45 -0.75 4.63 3.89 2k4wA20 HIS 73 HB2 -0.91 -0.12 -0.00 -0.04 3.26 2.19 2k4wA20 HIS 73 HB3 -0.52 0.15 0.05 -0.04 3.20 2.84 2k4wA20 HIS 73 HD2 -0.51 -0.01 -0.07 -0.04 6.97 6.34 2k4wA20 HIS 73 HE1 -0.31 0.04 -0.05 -0.04 7.75 7.39 2k4wA20 LEU 74 H -0.19 0.38 -0.66 -0.55 8.37 7.36 2k4wA20 LEU 74 HA -0.06 -0.02 0.27 -0.75 4.35 3.79 2k4wA20 LEU 74 HB2 -0.04 0.06 -0.27 -0.04 1.64 1.35 2k4wA20 LEU 74 HB3 -0.05 0.09 -0.10 -0.04 1.64 1.54 2k4wA20 LEU 74 HG -0.02 -0.10 -0.09 -0.04 1.64 1.38 2k4wA20 LEU 74 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2k4wA20 LEU 74 HD23 -0.02 0.03 -0.10 -0.04 0.89 0.76 2k4wA20 ASP 75 H -0.04 0.19 -0.03 -0.55 8.40 7.97 2k4wA20 ASP 75 HA 0.01 0.10 0.29 -0.75 4.63 4.27 2k4wA20 ASP 75 HB2 0.09 0.03 0.23 -0.04 2.71 3.02 2k4wA20 ASP 75 HB3 0.16 0.08 0.05 -0.04 2.70 2.95 2k4wA20 PRO 76 HA -0.00 0.19 0.69 -0.51 4.44 4.81 2k4wA20 PRO 76 HB2 -0.00 0.08 0.04 -0.04 2.28 2.35 2k4wA20 PRO 76 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2k4wA20 PRO 76 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 2k4wA20 PRO 76 HG3 -0.00 0.10 0.03 -0.04 2.03 2.11 2k4wA20 PRO 76 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 2k4wA20 PRO 76 HD3 -0.00 0.16 0.07 -0.04 3.65 3.84 2k4wA20 GLN 77 H 0.00 -0.14 -0.06 -0.55 8.47 7.72 2k4wA20 GLN 77 HA -0.01 0.23 0.71 -0.75 4.36 4.55 2k4wA20 GLN 77 HB2 -0.01 -0.07 -0.06 -0.04 2.15 1.97 2k4wA20 GLN 77 HB3 -0.01 0.06 -0.14 -0.04 2.02 1.89 2k4wA20 GLN 77 HG2 -0.00 0.02 -0.45 -0.04 2.40 1.92 2k4wA20 GLN 77 HG3 -0.00 -0.00 -0.11 -0.04 2.39 2.23 2k4wA20 GLN 77 HE21 -0.00 0.31 0.12 -0.04 6.97 7.35 2k4wA20 GLN 77 HE22 -0.00 -0.04 0.04 -0.04 7.69 7.64 2k4wA20 ASN 78 H -0.01 -0.06 0.09 -0.55 8.53 8.01 2k4wA20 ASN 78 HA -0.02 0.14 0.16 -0.75 4.76 4.29 2k4wA20 ASN 78 HB2 -0.02 -0.13 0.06 -0.04 2.88 2.75 2k4wA20 ASN 78 HB3 -0.03 0.09 0.01 -0.04 2.79 2.81 2k4wA20 ASN 78 HD21 -0.00 -0.16 0.12 -0.04 7.03 6.94 2k4wA20 ASN 78 HD22 -0.01 0.10 0.05 -0.04 7.74 7.85 2k4wA20 THR 79 H -0.03 -0.12 -0.28 -0.55 8.28 7.30 2k4wA20 THR 79 HA -0.03 0.15 0.10 -0.75 4.39 3.86 2k4wA20 THR 79 HB -0.04 0.27 0.45 -0.04 4.32 4.97 2k4wA20 THR 79 HG23 -0.08 -0.09 -0.16 -0.04 1.22 0.85 2k4wA20 GLY 80 H -0.06 -0.02 0.05 -0.55 8.43 7.85 2k4wA20 GLY 80 HA2 0.06 0.03 0.33 -0.51 4.01 3.92 2k4wA20 GLY 80 HA3 0.01 0.13 0.39 -0.51 4.01 4.03 2k4wA20 LYS 81 H -0.16 0.01 -0.39 -0.55 8.42 7.33 2k4wA20 LYS 81 HA -0.08 0.08 0.37 -0.75 4.32 3.94 2k4wA20 LYS 81 HB2 -0.11 -0.01 0.04 -0.04 1.87 1.74 2k4wA20 LYS 81 HB3 -0.07 0.07 -0.02 -0.04 1.79 1.73 2k4wA20 LYS 81 HG2 -0.06 0.03 -0.10 -0.04 1.46 1.29 2k4wA20 LYS 81 HG3 -0.05 0.01 -0.01 -0.04 1.46 1.36 2k4wA20 LYS 81 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 2k4wA20 LYS 81 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2k4wA20 LYS 81 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2k4wA20 LYS 81 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 2k4wA20 HIS 82 H -0.62 0.05 -0.34 -0.55 8.41 6.95 2k4wA20 HIS 82 HA -0.60 -0.07 -0.00 -0.75 4.63 3.20 2k4wA20 HIS 82 HB2 -0.02 0.01 -0.02 -0.04 3.26 3.19 2k4wA20 HIS 82 HB3 -0.06 0.16 0.16 -0.04 3.20 3.43 2k4wA20 HIS 82 HD2 0.05 0.25 -0.20 -0.04 6.97 7.02 2k4wA20 HIS 82 HE1 0.13 0.00 -0.11 -0.04 7.75 7.73 2k4wA20 GLU 83 H -0.77 0.14 -0.12 -0.55 8.60 7.30 2k4wA20 GLU 83 HA -0.22 0.27 0.54 -0.75 4.29 4.12 2k4wA20 GLU 83 HB2 -0.14 -0.12 -0.04 -0.04 2.09 1.75 2k4wA20 GLU 83 HB3 -0.17 -0.10 -0.63 -0.04 1.99 1.05 2k4wA20 GLU 83 HG2 -0.17 -0.01 -0.02 -0.04 2.34 2.11 2k4wA20 GLU 83 HG3 -0.15 0.15 -0.08 -0.04 2.34 2.22 2k4wA20 GLY 84 H -0.14 0.17 0.04 -0.55 8.43 7.96 2k4wA20 GLY 84 HA2 -0.06 0.10 0.34 -0.51 4.01 3.88 2k4wA20 GLY 84 HA3 -0.07 0.27 0.16 -0.51 4.01 3.86 2k4wA20 PRO 85 HA -0.02 0.12 0.31 -0.51 4.44 4.34 2k4wA20 PRO 85 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 2k4wA20 PRO 85 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 2k4wA20 PRO 85 HG2 -0.02 0.00 0.08 -0.04 2.03 2.06 2k4wA20 PRO 85 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2k4wA20 PRO 85 HD2 -0.03 0.13 0.21 -0.04 3.68 3.95 2k4wA20 PRO 85 HD3 -0.01 0.17 0.29 -0.04 3.65 4.06 2k4wA20 GLU 86 H -0.04 0.10 -0.22 -0.55 8.60 7.89 2k4wA20 GLU 86 HA -0.03 0.17 0.56 -0.75 4.29 4.24 2k4wA20 GLU 86 HB2 -0.05 -0.00 0.03 -0.04 2.09 2.03 2k4wA20 GLU 86 HB3 -0.03 0.04 0.10 -0.04 1.99 2.05 2k4wA20 GLU 86 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.29 2k4wA20 GLU 86 HG3 -0.03 -0.06 -0.02 -0.04 2.34 2.19 2k4wA20 GLY 87 H -0.06 0.31 -0.33 -0.55 8.43 7.80 2k4wA20 GLY 87 HA2 -0.06 0.04 0.27 -0.51 4.01 3.75 2k4wA20 GLY 87 HA3 -0.04 0.12 0.17 -0.51 4.01 3.75 2k4wA20 GLN 88 H -0.07 0.10 -0.45 -0.55 8.47 7.50 2k4wA20 GLN 88 HA -0.06 0.07 0.70 -0.75 4.36 4.32 2k4wA20 GLN 88 HB2 -0.04 0.12 -0.15 -0.04 2.15 2.05 2k4wA20 GLN 88 HB3 -0.05 0.02 0.01 -0.04 2.02 1.95 2k4wA20 GLN 88 HG2 -0.05 -0.07 -0.22 -0.04 2.40 2.02 2k4wA20 GLN 88 HG3 -0.04 0.02 -0.02 -0.04 2.39 2.31 2k4wA20 GLN 88 HE21 -0.07 -0.04 0.02 -0.04 6.97 6.85 2k4wA20 GLN 88 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.61 2k4wA20 GLY 89 H -0.09 0.06 -0.10 -0.55 8.43 7.75 2k4wA20 GLY 89 HA2 -0.18 0.01 0.24 -0.51 4.01 3.57 2k4wA20 GLY 89 HA3 -0.24 0.26 -0.10 -0.51 4.01 3.42 2k4wA20 HIS 90 H -0.09 0.13 -0.05 -0.55 8.41 7.86 2k4wA20 HIS 90 HA -0.06 -0.02 0.15 -0.75 4.63 3.95 2k4wA20 HIS 90 HB2 -0.02 0.04 -0.08 -0.04 3.26 3.16 2k4wA20 HIS 90 HB3 -0.06 0.21 -0.25 -0.04 3.20 3.06 2k4wA20 HIS 90 HD2 -0.10 -0.09 -0.01 -0.04 6.97 6.72 2k4wA20 HIS 90 HE1 -0.52 0.08 -0.18 -0.04 7.75 7.09 2k4wA20 LEU 91 H 0.03 0.20 0.22 -0.55 8.37 8.27 2k4wA20 LEU 91 HA -0.02 0.08 0.42 -0.75 4.35 4.08 2k4wA20 LEU 91 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 2k4wA20 LEU 91 HB3 -0.01 -0.06 0.16 -0.04 1.64 1.69 2k4wA20 LEU 91 HG -0.01 0.14 0.07 -0.04 1.64 1.79 2k4wA20 LEU 91 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2k4wA20 LEU 91 HD23 -0.00 -0.06 0.10 -0.04 0.89 0.89 2k4wA20 GLY 92 H -0.01 0.29 -0.09 -0.55 8.43 8.07 2k4wA20 GLY 92 HA2 -0.08 0.05 0.54 -0.51 4.01 4.01 2k4wA20 GLY 92 HA3 -0.07 0.12 0.31 -0.51 4.01 3.86 2k4wA20 ASP 93 H -0.04 0.27 -0.47 -0.55 8.40 7.60 2k4wA20 ASP 93 HA -0.01 0.12 0.91 -0.75 4.63 4.90 2k4wA20 ASP 93 HB2 -0.04 0.01 0.07 -0.04 2.71 2.71 2k4wA20 ASP 93 HB3 0.05 0.02 -0.03 -0.04 2.70 2.70 2k4wA20 LEU 94 H 0.04 0.42 0.31 -0.55 8.37 8.59 2k4wA20 LEU 94 HA -0.12 0.11 0.79 -0.75 4.35 4.37 2k4wA20 LEU 94 HB2 -0.80 0.11 -0.01 -0.04 1.64 0.90 2k4wA20 LEU 94 HB3 -0.50 -0.00 0.05 -0.04 1.64 1.14 2k4wA20 LEU 94 HG -0.30 0.09 -0.44 -0.04 1.64 0.95 2k4wA20 LEU 94 HD13 -0.48 -0.03 -0.34 -0.04 0.93 0.03 2k4wA20 LEU 94 HD23 -0.83 -0.02 -0.13 -0.04 0.89 -0.14 2k4wA20 PRO 95 HA 0.05 0.07 0.49 -0.51 4.44 4.55 2k4wA20 PRO 95 HB2 0.06 0.03 0.14 -0.04 2.28 2.47 2k4wA20 PRO 95 HB3 0.03 0.01 0.17 -0.04 2.02 2.19 2k4wA20 PRO 95 HG2 0.10 0.02 0.06 -0.04 2.03 2.16 2k4wA20 PRO 95 HG3 0.04 0.10 0.17 -0.04 2.03 2.30 2k4wA20 PRO 95 HD2 -0.04 0.08 0.20 -0.04 3.68 3.89 2k4wA20 PRO 95 HD3 -0.02 0.12 0.24 -0.04 3.65 3.95 2k4wA20 VAL 96 H 0.07 0.06 0.20 -0.55 8.24 8.02 2k4wA20 VAL 96 HA 0.12 0.13 0.33 -0.75 4.13 3.96 2k4wA20 VAL 96 HB 0.05 0.07 -0.03 -0.04 2.12 2.16 2k4wA20 VAL 96 HG13 0.05 -0.04 0.06 -0.04 0.97 1.00 2k4wA20 VAL 96 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.84 2k4wA20 LEU 97 H 0.13 0.84 0.31 -0.55 8.37 9.11 2k4wA20 LEU 97 HA 0.12 0.09 0.68 -0.75 4.35 4.48 2k4wA20 LEU 97 HB2 0.18 0.04 -0.03 -0.04 1.64 1.80 2k4wA20 LEU 97 HB3 0.18 -0.03 0.11 -0.04 1.64 1.86 2k4wA20 LEU 97 HG 0.18 0.01 -0.04 -0.04 1.64 1.74 2k4wA20 LEU 97 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 2k4wA20 LEU 97 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 2k4wA20 VAL 98 H 0.07 0.18 0.18 -0.55 8.24 8.11 2k4wA20 VAL 98 HA 0.03 0.08 0.65 -0.75 4.13 4.13 2k4wA20 VAL 98 HB 0.03 -0.04 0.08 -0.04 2.12 2.14 2k4wA20 VAL 98 HG13 0.01 0.02 -0.03 -0.04 0.97 0.92 2k4wA20 VAL 98 HG23 0.03 0.01 -0.03 -0.04 0.95 0.91 2k4wA20 VAL 99 H 0.02 0.61 0.32 -0.55 8.24 8.65 2k4wA20 VAL 99 HA 0.02 0.03 0.79 -0.75 4.13 4.23 2k4wA20 VAL 99 HB 0.04 0.03 -0.27 -0.04 2.12 1.88 2k4wA20 VAL 99 HG13 0.00 -0.00 -0.44 -0.04 0.97 0.49 2k4wA20 VAL 99 HG23 0.19 0.02 -0.30 -0.04 0.95 0.82 2k4wA20 ASN 100 H 0.00 0.64 0.32 -0.55 8.53 8.96 2k4wA20 ASN 100 HA 0.00 0.13 0.71 -0.75 4.76 4.85 2k4wA20 ASN 100 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.94 2k4wA20 ASN 100 HB3 0.00 0.05 0.13 -0.04 2.79 2.93 2k4wA20 ASN 100 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 2k4wA20 ASN 100 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 2k4wA20 ASN 101 H -0.00 0.12 0.20 -0.55 8.53 8.30 2k4wA20 ASN 101 HA -0.01 0.24 0.27 -0.75 4.76 4.51 2k4wA20 ASN 101 HB2 -0.01 0.02 0.17 -0.04 2.88 3.03 2k4wA20 ASN 101 HB3 -0.00 0.01 0.18 -0.04 2.79 2.94 2k4wA20 ASN 101 HD21 -0.00 0.04 -0.22 -0.04 7.03 6.81 2k4wA20 ASN 101 HD22 -0.00 -0.02 -0.16 -0.04 7.74 7.51 2k4wA20 ASP 102 H -0.01 -0.01 -0.52 -0.55 8.40 7.32 2k4wA20 ASP 102 HA -0.01 0.17 0.81 -0.75 4.63 4.85 2k4wA20 ASP 102 HB2 -0.01 -0.04 -0.02 -0.04 2.71 2.60 2k4wA20 ASP 102 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 2k4wA20 GLY 103 H -0.01 0.47 0.12 -0.55 8.43 8.46 2k4wA20 GLY 103 HA2 -0.03 0.04 0.08 -0.51 4.01 3.60 2k4wA20 GLY 103 HA3 -0.03 0.23 0.75 -0.51 4.01 4.45 2k4wA20 ILE 104 H -0.01 0.10 0.13 -0.55 8.25 7.92 2k4wA20 ILE 104 HA -0.03 0.30 0.94 -0.75 4.18 4.64 2k4wA20 ILE 104 HB -0.01 -0.13 0.04 -0.04 1.89 1.75 2k4wA20 ILE 104 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.42 2k4wA20 ILE 104 HG13 -0.02 0.04 -0.49 -0.04 1.21 0.71 2k4wA20 ILE 104 HG23 -0.02 0.02 -0.24 -0.04 0.93 0.65 2k4wA20 ILE 104 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 2k4wA20 ALA 105 H -0.03 0.69 0.25 -0.55 8.40 8.76 2k4wA20 ALA 105 HA 0.00 0.11 0.97 -0.75 4.34 4.66 2k4wA20 ALA 105 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.35 2k4wA20 THR 106 H 0.00 0.14 0.16 -0.55 8.28 8.04 2k4wA20 THR 106 HA -0.00 0.40 0.66 -0.75 4.39 4.69 2k4wA20 THR 106 HB 0.00 0.01 -0.41 -0.04 4.32 3.88 2k4wA20 THR 106 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 2k4wA20 GLU 107 H 0.01 0.08 0.17 -0.55 8.60 8.31 2k4wA20 GLU 107 HA 0.01 0.16 0.66 -0.75 4.29 4.37 2k4wA20 GLU 107 HB2 0.03 0.06 -0.05 -0.04 2.09 2.10 2k4wA20 GLU 107 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2k4wA20 GLU 107 HG2 0.03 0.09 0.17 -0.04 2.34 2.59 2k4wA20 GLU 107 HG3 0.05 0.01 0.21 -0.04 2.34 2.56 2k4wA20 PRO 108 HA 0.03 0.23 0.53 -0.51 4.44 4.73 2k4wA20 PRO 108 HB2 0.03 0.00 0.06 -0.04 2.28 2.33 2k4wA20 PRO 108 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2k4wA20 PRO 108 HG2 0.02 -0.01 0.15 -0.04 2.03 2.15 2k4wA20 PRO 108 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2k4wA20 PRO 108 HD2 0.02 0.02 0.25 -0.04 3.68 3.92 2k4wA20 PRO 108 HD3 0.01 0.23 0.25 -0.04 3.65 4.09 2k4wA20 VAL 109 H 0.11 0.65 0.42 -0.55 8.24 8.87 2k4wA20 VAL 109 HA 0.10 0.03 0.57 -0.75 4.13 4.08 2k4wA20 VAL 109 HB 0.25 -0.06 0.01 -0.04 2.12 2.29 2k4wA20 VAL 109 HG13 0.16 -0.00 -0.00 -0.04 0.97 1.08 2k4wA20 VAL 109 HG23 0.15 0.03 0.11 -0.04 0.95 1.20 2k4wA20 THR 110 H 0.12 0.19 0.18 -0.55 8.28 8.22 2k4wA20 THR 110 HA 0.12 0.16 0.84 -0.75 4.39 4.75 2k4wA20 THR 110 HB 0.06 -0.05 0.05 -0.04 4.32 4.34 2k4wA20 THR 110 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.02 2k4wA20 ALA 111 H 0.10 0.57 0.07 -0.55 8.40 8.59 2k4wA20 ALA 111 HA 0.01 0.17 0.94 -0.75 4.34 4.71 2k4wA20 ALA 111 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2k4wA20 PRO 112 HA 0.02 0.13 0.08 -0.51 4.44 4.16 2k4wA20 PRO 112 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 2k4wA20 PRO 112 HB3 0.02 0.02 -0.02 -0.04 2.02 1.99 2k4wA20 PRO 112 HG2 0.00 0.00 0.01 -0.04 2.03 2.01 2k4wA20 PRO 112 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2k4wA20 PRO 112 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 2k4wA20 PRO 112 HD3 0.03 0.18 -0.06 -0.04 3.65 3.75 2k4wA20 ARG 113 H -0.01 0.09 -0.52 -0.55 8.46 7.46 2k4wA20 ARG 113 HA -0.01 0.07 0.49 -0.75 4.34 4.14 2k4wA20 ARG 113 HB2 -0.04 0.02 0.03 -0.04 1.90 1.87 2k4wA20 ARG 113 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.81 2k4wA20 ARG 113 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.64 2k4wA20 ARG 113 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 2k4wA20 ARG 113 HD2 -0.04 0.01 0.10 -0.04 3.22 3.24 2k4wA20 ARG 113 HD3 -0.06 0.15 0.12 -0.04 3.22 3.40 2k4wA20 LEU 114 H -0.00 0.25 -0.12 -0.55 8.37 7.95 2k4wA20 LEU 114 HA 0.00 0.10 0.73 -0.75 4.35 4.43 2k4wA20 LEU 114 HB2 0.01 0.05 0.09 -0.04 1.64 1.74 2k4wA20 LEU 114 HB3 0.02 -0.09 0.01 -0.04 1.64 1.53 2k4wA20 LEU 114 HG -0.01 0.01 -0.07 -0.04 1.64 1.54 2k4wA20 LEU 114 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 2k4wA20 LEU 114 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.63 2k4wA20 LYS 115 H 0.01 0.11 0.13 -0.55 8.42 8.12 2k4wA20 LYS 115 HA 0.02 0.16 0.66 -0.75 4.32 4.40 2k4wA20 LYS 115 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 2k4wA20 LYS 115 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 2k4wA20 LYS 115 HG2 0.01 0.06 -0.57 -0.04 1.46 0.92 2k4wA20 LYS 115 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.32 2k4wA20 LYS 115 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 2k4wA20 LYS 115 HD3 0.02 0.03 0.16 -0.04 1.68 1.84 2k4wA20 LYS 115 HE2 0.01 0.26 -0.04 -0.04 2.99 3.18 2k4wA20 LYS 115 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.88 2k4wA20 SER 116 H 0.02 0.15 0.09 -0.55 8.46 8.17 2k4wA20 SER 116 HA 0.02 0.16 0.10 -0.75 4.49 4.02 2k4wA20 SER 116 HB2 0.02 0.30 0.20 -0.04 3.95 4.43 2k4wA20 SER 116 HB3 0.02 -0.09 0.01 -0.04 3.93 3.82 2k4wA20 LEU 117 H 0.03 0.24 0.05 -0.55 8.37 8.14 2k4wA20 LEU 117 HA 0.04 0.13 0.51 -0.75 4.35 4.29 2k4wA20 LEU 117 HB2 0.03 0.01 0.01 -0.04 1.64 1.65 2k4wA20 LEU 117 HB3 0.03 0.04 -0.08 -0.04 1.64 1.60 2k4wA20 LEU 117 HG 0.04 0.05 -0.15 -0.04 1.64 1.54 2k4wA20 LEU 117 HD13 0.07 0.01 -0.08 -0.04 0.93 0.88 2k4wA20 LEU 117 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 2k4wA20 ASP 118 H 0.02 0.07 -0.24 -0.55 8.40 7.70 2k4wA20 ASP 118 HA 0.02 0.09 0.31 -0.75 4.63 4.30 2k4wA20 ASP 118 HB2 0.01 0.00 -0.00 -0.04 2.71 2.68 2k4wA20 ASP 118 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 2k4wA20 GLU 119 H 0.02 0.25 -0.54 -0.55 8.60 7.78 2k4wA20 GLU 119 HA 0.01 0.09 0.41 -0.75 4.29 4.06 2k4wA20 GLU 119 HB2 0.02 0.11 0.06 -0.04 2.09 2.24 2k4wA20 GLU 119 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 2k4wA20 GLU 119 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2k4wA20 GLU 119 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2k4wA20 VAL 120 H 0.03 0.45 -0.38 -0.55 8.24 7.78 2k4wA20 VAL 120 HA 0.03 0.17 0.74 -0.75 4.13 4.32 2k4wA20 VAL 120 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 2k4wA20 VAL 120 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 2k4wA20 VAL 120 HG23 0.06 -0.00 -0.05 -0.04 0.95 0.91 2k4wA20 LYS 121 H 0.02 0.25 -0.11 -0.55 8.42 8.03 2k4wA20 LYS 121 HA 0.03 0.03 0.14 -0.75 4.32 3.77 2k4wA20 LYS 121 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 2k4wA20 LYS 121 HB3 0.02 -0.04 0.01 -0.04 1.79 1.75 2k4wA20 LYS 121 HG2 0.02 0.15 0.04 -0.04 1.46 1.63 2k4wA20 LYS 121 HG3 0.02 0.01 -0.17 -0.04 1.46 1.27 2k4wA20 LYS 121 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2k4wA20 LYS 121 HD3 0.01 -0.09 0.06 -0.04 1.68 1.62 2k4wA20 LYS 121 HE2 0.01 0.13 0.04 -0.04 2.99 3.12 2k4wA20 LYS 121 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2k4wA20 ASP 122 H 0.03 0.08 -0.65 -0.55 8.40 7.31 2k4wA20 ASP 122 HA 0.02 0.18 0.65 -0.75 4.63 4.72 2k4wA20 ASP 122 HB2 0.02 0.01 -0.21 -0.04 2.71 2.48 2k4wA20 ASP 122 HB3 0.02 0.00 0.00 -0.04 2.70 2.68 2k4wA20 LYS 123 H 0.04 0.39 0.09 -0.55 8.42 8.38 2k4wA20 LYS 123 HA 0.04 0.12 0.47 -0.75 4.32 4.20 2k4wA20 LYS 123 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 2k4wA20 LYS 123 HB3 0.06 0.17 0.18 -0.04 1.79 2.16 2k4wA20 LYS 123 HG2 0.03 0.27 -0.07 -0.04 1.46 1.66 2k4wA20 LYS 123 HG3 0.03 -0.22 -0.13 -0.04 1.46 1.10 2k4wA20 LYS 123 HD2 0.03 -0.02 0.08 -0.04 1.69 1.73 2k4wA20 LYS 123 HD3 0.03 0.04 -0.06 -0.04 1.68 1.64 2k4wA20 LYS 123 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.85 2k4wA20 LYS 123 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 2k4wA20 ALA 124 H 0.08 0.57 0.10 -0.55 8.40 8.61 2k4wA20 ALA 124 HA 0.06 0.13 0.80 -0.75 4.34 4.57 2k4wA20 ALA 124 HB3 0.04 -0.03 -0.05 -0.04 1.41 1.33 2k4wA20 LEU 125 H 0.07 0.45 0.19 -0.55 8.37 8.52 2k4wA20 LEU 125 HA 0.16 0.29 0.86 -0.75 4.35 4.90 2k4wA20 LEU 125 HB2 0.17 0.03 0.07 -0.04 1.64 1.87 2k4wA20 LEU 125 HB3 0.34 0.02 -0.04 -0.04 1.64 1.92 2k4wA20 LEU 125 HG 0.15 -0.04 -0.44 -0.04 1.64 1.27 2k4wA20 LEU 125 HD13 0.20 0.00 -0.15 -0.04 0.93 0.94 2k4wA20 LEU 125 HD23 0.30 0.01 -0.09 -0.04 0.89 1.07 2k4wA20 MET 126 H 0.13 0.70 0.24 -0.55 8.47 9.00 2k4wA20 MET 126 HA -0.14 0.13 0.97 -0.75 4.52 4.72 2k4wA20 MET 126 HB2 -0.39 -0.04 -0.08 -0.04 2.15 1.60 2k4wA20 MET 126 HB3 -0.93 0.08 -0.13 -0.04 2.03 1.01 2k4wA20 MET 126 HG2 -0.25 -0.01 -0.02 -0.04 2.63 2.30 2k4wA20 MET 126 HG3 -0.29 -0.09 -0.52 -0.04 2.56 1.62 2k4wA20 MET 126 HE3 -0.29 -0.01 -0.19 -0.04 2.10 1.58 2k4wA20 ILE 127 H -0.15 0.67 0.22 -0.55 8.25 8.43 2k4wA20 ILE 127 HA 0.04 0.26 0.92 -0.75 4.18 4.64 2k4wA20 ILE 127 HB -0.02 -0.11 0.11 -0.04 1.89 1.83 2k4wA20 ILE 127 HG12 0.11 0.08 -0.12 -0.04 1.49 1.52 2k4wA20 ILE 127 HG13 0.05 -0.08 -0.23 -0.04 1.21 0.91 2k4wA20 ILE 127 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 2k4wA20 ILE 127 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.65 2k4wA20 HIS 128 H 0.13 0.74 0.20 -0.55 8.41 8.94 2k4wA20 HIS 128 HA 0.02 0.14 0.69 -0.75 4.63 4.72 2k4wA20 HIS 128 HB2 -0.16 -0.04 -0.09 -0.04 3.26 2.93 2k4wA20 HIS 128 HB3 -0.11 0.14 0.02 -0.04 3.20 3.21 2k4wA20 HIS 128 HD2 -0.95 -0.07 -0.25 -0.04 6.97 5.65 2k4wA20 HIS 128 HE1 -0.01 0.02 -0.19 -0.04 7.75 7.52 2k4wA20 VAL 129 H 0.20 0.76 0.28 -0.55 8.24 8.93 2k4wA20 VAL 129 HA 0.31 -0.00 0.04 -0.75 4.13 3.73 2k4wA20 VAL 129 HB 0.11 0.00 0.09 -0.04 2.12 2.27 2k4wA20 VAL 129 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.92 2k4wA20 VAL 129 HG23 0.16 -0.01 -0.36 -0.04 0.95 0.70 2k4wA20 GLY 130 H 0.08 0.38 0.10 -0.55 8.43 8.44 2k4wA20 GLY 130 HA2 -0.08 0.23 0.95 -0.51 4.01 4.60 2k4wA20 GLY 130 HA3 -0.00 -0.04 0.38 -0.51 4.01 3.83 2k4wA20 GLY 131 H -0.08 0.24 0.01 -0.55 8.43 8.05 2k4wA20 GLY 131 HA2 0.03 0.04 0.07 -0.51 4.01 3.64 2k4wA20 GLY 131 HA3 -0.01 0.01 0.07 -0.51 4.01 3.58 2k4wA20 ASP 132 H 0.07 0.17 0.08 -0.55 8.40 8.17 2k4wA20 ASP 132 HA 0.09 0.09 0.71 -0.75 4.63 4.78 2k4wA20 ASP 132 HB2 0.10 0.10 -0.14 -0.04 2.71 2.73 2k4wA20 ASP 132 HB3 0.17 0.08 0.06 -0.04 2.70 2.97 2k4wA20 ASN 133 H 0.10 0.07 0.24 -0.55 8.53 8.39 2k4wA20 ASN 133 HA 0.03 0.09 0.48 -0.75 4.76 4.60 2k4wA20 ASN 133 HB2 0.01 -0.04 0.20 -0.04 2.88 3.01 2k4wA20 ASN 133 HB3 0.03 0.13 -0.03 -0.04 2.79 2.88 2k4wA20 ASN 133 HD21 0.02 0.02 -0.17 -0.04 7.03 6.86 2k4wA20 ASN 133 HD22 0.02 0.03 -0.11 -0.04 7.74 7.64 2k4wA20 MET 134 H 0.18 -0.01 0.17 -0.55 8.47 8.27 2k4wA20 MET 134 HA 0.06 0.08 0.17 -0.75 4.52 4.08 2k4wA20 MET 134 HB2 0.17 -0.01 0.29 -0.04 2.15 2.55 2k4wA20 MET 134 HB3 0.09 0.13 0.28 -0.04 2.03 2.49 2k4wA20 MET 134 HG2 0.05 0.18 0.18 -0.04 2.63 3.00 2k4wA20 MET 134 HG3 0.05 0.00 0.05 -0.04 2.56 2.62 2k4wA20 MET 134 HE3 0.06 0.06 0.09 -0.04 2.10 2.27 2k4wA20 SER 135 H 0.00 0.45 0.28 -0.55 8.46 8.65 2k4wA20 SER 135 HA -0.02 0.23 0.31 -0.75 4.49 4.26 2k4wA20 SER 135 HB2 -0.06 0.06 0.10 -0.04 3.95 4.00 2k4wA20 SER 135 HB3 -0.10 -0.19 -0.38 -0.04 3.93 3.22 2k4wA20 ASP 136 H 0.05 0.41 -0.74 -0.55 8.40 7.57 2k4wA20 ASP 136 HA 0.01 0.08 0.48 -0.75 4.63 4.45 2k4wA20 ASP 136 HB2 0.00 0.05 -0.35 -0.04 2.71 2.37 2k4wA20 ASP 136 HB3 0.01 -0.04 -0.13 -0.04 2.70 2.50 2k4wA20 GLN 137 H 0.01 0.16 0.10 -0.55 8.47 8.19 2k4wA20 GLN 137 HA 0.01 0.01 0.31 -0.75 4.36 3.94 2k4wA20 GLN 137 HB2 0.03 0.07 0.00 -0.04 2.15 2.21 2k4wA20 GLN 137 HB3 0.02 -0.11 0.06 -0.04 2.02 1.95 2k4wA20 GLN 137 HG2 0.01 -0.09 0.10 -0.04 2.40 2.39 2k4wA20 GLN 137 HG3 0.02 0.04 0.11 -0.04 2.39 2.52 2k4wA20 GLN 137 HE21 0.04 0.33 0.22 -0.04 6.97 7.52 2k4wA20 GLN 137 HE22 0.04 0.24 0.06 -0.04 7.69 7.98 2k4wA20 PRO 138 HA 0.00 0.16 0.71 -0.51 4.44 4.80 2k4wA20 PRO 138 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2k4wA20 PRO 138 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 2k4wA20 PRO 138 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2k4wA20 PRO 138 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2k4wA20 PRO 138 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 2k4wA20 PRO 138 HD3 0.01 0.11 0.12 -0.04 3.65 3.85 2k4wA20 LYS 139 H 0.01 0.06 -0.02 -0.55 8.42 7.91 2k4wA20 LYS 139 HA 0.01 0.17 0.75 -0.75 4.32 4.49 2k4wA20 LYS 139 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 2k4wA20 LYS 139 HB3 0.01 0.07 0.05 -0.04 1.79 1.87 2k4wA20 LYS 139 HG2 0.01 0.05 0.00 -0.04 1.46 1.47 2k4wA20 LYS 139 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.26 2k4wA20 LYS 139 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2k4wA20 LYS 139 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2k4wA20 LYS 139 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2k4wA20 LYS 139 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 2k4wA20 PRO 140 HA 0.01 0.13 0.18 -0.51 4.44 4.24 2k4wA20 PRO 140 HB2 0.01 0.03 -0.01 -0.04 2.28 2.28 2k4wA20 PRO 140 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2k4wA20 PRO 140 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2k4wA20 PRO 140 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2k4wA20 PRO 140 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 2k4wA20 PRO 140 HD3 0.01 0.20 0.21 -0.04 3.65 4.02 2k4wA20 LEU 141 H 0.00 0.21 0.12 -0.55 8.37 8.16 2k4wA20 LEU 141 HA -0.00 0.09 0.30 -0.75 4.35 3.98 2k4wA20 LEU 141 HB2 0.02 -0.02 -0.45 -0.04 1.64 1.15 2k4wA20 LEU 141 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 2k4wA20 LEU 141 HG 0.06 0.03 -0.10 -0.04 1.64 1.59 2k4wA20 LEU 141 HD13 0.13 -0.01 0.00 -0.04 0.93 1.02 2k4wA20 LEU 141 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2k4wA20 GLY 142 H 0.01 0.24 -0.66 -0.55 8.43 7.47 2k4wA20 GLY 142 HA2 0.04 0.15 0.28 -0.51 4.01 3.96 2k4wA20 GLY 142 HA3 0.01 0.07 0.46 -0.51 4.01 4.04 2k4wA20 GLY 143 H 0.00 0.29 -0.43 -0.55 8.43 7.74 2k4wA20 GLY 143 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 2k4wA20 GLY 143 HA3 0.01 0.10 0.50 -0.51 4.01 4.11 2k4wA20 GLY 144 H 0.01 0.51 -0.04 -0.55 8.43 8.36 2k4wA20 GLY 144 HA2 0.01 0.03 0.29 -0.51 4.01 3.84 2k4wA20 GLY 144 HA3 0.01 0.11 0.29 -0.51 4.01 3.91 2k4wA20 GLY 145 H -0.06 0.14 -0.59 -0.55 8.43 7.37 2k4wA20 GLY 145 HA2 -0.57 0.05 0.28 -0.51 4.01 3.25 2k4wA20 GLY 145 HA3 -0.19 0.09 0.24 -0.51 4.01 3.64 2k4wA20 THR 146 H -0.01 0.15 -0.53 -0.55 8.28 7.34 2k4wA20 THR 146 HA 0.08 0.08 0.66 -0.75 4.39 4.45 2k4wA20 THR 146 HB 0.07 0.03 0.09 -0.04 4.32 4.47 2k4wA20 THR 146 HG23 0.04 0.01 0.02 -0.04 1.22 1.25 2k4wA20 ARG 147 H 0.12 0.11 0.12 -0.55 8.46 8.26 2k4wA20 ARG 147 HA 0.18 0.17 0.78 -0.75 4.34 4.71 2k4wA20 ARG 147 HB2 -0.06 0.00 -0.14 -0.04 1.90 1.66 2k4wA20 ARG 147 HB3 -0.06 0.01 -0.11 -0.04 1.80 1.60 2k4wA20 ARG 147 HG2 -0.03 -0.00 -0.16 -0.04 1.67 1.44 2k4wA20 ARG 147 HG3 0.06 -0.07 -0.03 -0.04 1.67 1.59 2k4wA20 ARG 147 HD2 0.03 -0.11 0.16 -0.04 3.22 3.25 2k4wA20 ARG 147 HD3 -0.04 0.25 -0.11 -0.04 3.22 3.28 2k4wA20 TYR 148 H 0.08 0.66 0.39 -0.55 8.29 8.88 2k4wA20 TYR 148 HA -0.04 0.16 0.68 -0.75 4.56 4.61 2k4wA20 TYR 148 HB2 -0.09 -0.02 0.02 -0.04 3.06 2.94 2k4wA20 TYR 148 HB3 -0.21 0.01 -0.03 -0.04 2.98 2.71 2k4wA20 TYR 148 HD2 -0.09 -0.01 -0.03 -0.04 7.15 6.97 2k4wA20 TYR 148 HE2 -0.05 0.03 0.05 -0.04 6.85 6.84 2k4wA20 ALA 149 H -0.04 0.42 0.32 -0.55 8.40 8.55 2k4wA20 ALA 149 HA -0.13 0.21 0.61 -0.75 4.34 4.28 2k4wA20 ALA 149 HB3 -0.06 -0.01 -0.22 -0.04 1.41 1.09 2k4wA20 CYS 150 H -0.08 0.57 0.38 -0.55 8.50 8.82 2k4wA20 CYS 150 HA -0.09 0.23 0.83 -0.75 4.58 4.80 2k4wA20 CYS 150 HB2 -0.11 0.08 -0.03 -0.04 2.97 2.86 2k4wA20 CYS 150 HB3 -0.07 -0.04 0.11 -0.04 2.97 2.93 2k4wA20 GLY 151 H -0.01 0.62 0.24 -0.55 8.43 8.74 2k4wA20 GLY 151 HA2 -0.00 0.17 0.73 -0.51 4.01 4.40 2k4wA20 GLY 151 HA3 0.02 0.03 0.16 -0.51 4.01 3.72 2k4wA20 VAL 152 H 0.01 0.11 0.07 -0.55 8.24 7.88 2k4wA20 VAL 152 HA 0.03 0.14 0.73 -0.75 4.13 4.28 2k4wA20 VAL 152 HB 0.01 -0.14 -0.08 -0.04 2.12 1.87 2k4wA20 VAL 152 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2k4wA20 VAL 152 HG23 0.02 0.10 -0.12 -0.04 0.95 0.91 2k4wA20 ILE 153 H 0.04 0.62 0.21 -0.55 8.25 8.57 2k4wA20 ILE 153 HA 0.05 -0.03 0.45 -0.75 4.18 3.89 2k4wA20 ILE 153 HB 0.04 0.03 0.11 -0.04 1.89 2.03 2k4wA20 ILE 153 HG12 0.07 -0.04 -0.09 -0.04 1.49 1.39 2k4wA20 ILE 153 HG13 0.08 -0.05 -0.10 -0.04 1.21 1.10 2k4wA20 ILE 153 HG23 0.04 -0.03 -0.25 -0.04 0.93 0.65 2k4wA20 ILE 153 HD13 0.08 -0.02 -0.21 -0.04 0.88 0.68 2k4wA20 LYS 154 H 0.03 0.19 0.05 -0.55 8.42 8.12 2k4wA20 LYS 154 HA 0.02 0.17 0.39 -0.75 4.32 4.14 2k4wA20 LYS 154 HB2 0.01 0.00 -0.02 -0.04 1.87 1.82 2k4wA20 LYS 154 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2k4wA20 LYS 154 HG2 0.01 0.02 -0.75 -0.04 1.46 0.70 2k4wA20 LYS 154 HG3 0.01 -0.06 -0.12 -0.04 1.46 1.25 2k4wA20 LYS 154 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 2k4wA20 LYS 154 HD3 0.01 0.13 0.13 -0.04 1.68 1.92 2k4wA20 LYS 154 HE2 0.01 0.08 -0.07 -0.04 2.99 2.98 2k4wA20 LYS 154 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.83