============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -8.584 8.579 -9.865 -99.200 -91.000 PHE 5 1.000 0.190 9.552 -1.917 -99.200 -91.000 HIS 9 0.900 -6.848 6.616 3.000 -99.200 -91.000 HIS 11 0.900 -11.521 6.293 -1.365 -99.200 -91.000 HIS 26 0.900 -10.238 1.040 3.023 -99.200 -91.000 TYR 29 0.840 1.329 5.178 2.544 -99.200 -91.000 TYR 40 0.840 6.852 -4.126 10.276 -99.200 -91.000 HIS 42 0.900 -0.379 -3.849 8.767 -99.200 -91.000 PHE 43 1.000 2.963 -1.681 2.229 -99.200 -91.000 PHE 54 1.000 -10.694 -5.391 -1.486 -99.200 -91.000 PHE 58 1.000 0.217 -5.667 0.554 -99.200 -91.000 PHE 66 1.000 11.337 2.510 -0.472 -99.200 -91.000 PHE 68 1.000 4.461 1.309 -2.764 -99.200 -91.000 HIS 79 0.900 -8.977 -9.212 -3.152 -99.200 -91.000 HIS 82 0.900 -10.559 -2.454 -14.948 -99.200 -91.000 PHE 85 1.000 -10.514 -9.564 -21.965 -99.200 -91.000 HIS 92 0.900 -3.333 8.773 -14.951 -99.200 -91.000 TYR 95 0.840 7.029 2.974 -7.433 -99.200 -91.000 PHE 99 1.000 11.274 5.385 -4.458 -99.200 -91.000 HIS 107 0.900 15.472 11.197 7.121 -99.200 -91.000 HIS 109 0.900 12.322 14.591 12.491 -99.200 -91.000 HIS 122 0.900 9.403 27.918 -22.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4vA16 GLN 1 HA 0.04 -0.08 0.13 -0.75 4.36 3.69 2k4vA16 GLN 1 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 2k4vA16 GLN 1 HB3 0.02 0.00 0.00 -0.04 2.02 2.00 2k4vA16 GLN 1 HG2 -0.00 0.02 -0.18 -0.04 2.40 2.20 2k4vA16 GLN 1 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.32 2k4vA16 GLN 1 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 2k4vA16 GLN 1 HE22 0.03 0.00 -0.02 -0.04 7.69 7.66 2k4vA16 GLY 2 H -0.07 0.11 -0.07 -0.55 8.43 7.86 2k4vA16 GLY 2 HA2 -0.23 -0.01 0.27 -0.51 4.01 3.53 2k4vA16 GLY 2 HA3 -0.16 0.19 0.80 -0.51 4.01 4.33 2k4vA16 HIS 3 H 0.01 0.34 -0.27 -0.55 8.41 7.94 2k4vA16 HIS 3 HA -0.02 0.23 0.93 -0.75 4.63 5.02 2k4vA16 HIS 3 HB2 0.01 0.00 0.15 -0.04 3.26 3.38 2k4vA16 HIS 3 HB3 0.01 -0.04 0.06 -0.04 3.20 3.18 2k4vA16 HIS 3 HD2 -0.05 -0.04 0.08 -0.04 6.97 6.91 2k4vA16 HIS 3 HE1 -0.04 -0.04 0.05 -0.04 7.75 7.67 2k4vA16 MET 4 H 0.08 0.57 0.18 -0.55 8.47 8.75 2k4vA16 MET 4 HA 0.13 0.18 0.91 -0.75 4.52 4.98 2k4vA16 MET 4 HB2 0.12 0.03 -0.07 -0.04 2.15 2.18 2k4vA16 MET 4 HB3 0.17 -0.04 0.14 -0.04 2.03 2.25 2k4vA16 MET 4 HG2 0.09 -0.02 -0.32 -0.04 2.63 2.33 2k4vA16 MET 4 HG3 0.08 0.06 -0.05 -0.04 2.56 2.61 2k4vA16 MET 4 HE3 0.21 -0.01 -0.09 -0.04 2.10 2.16 2k4vA16 PHE 5 H 0.22 0.23 0.12 -0.55 8.34 8.36 2k4vA16 PHE 5 HA 0.06 0.17 1.02 -0.75 4.62 5.12 2k4vA16 PHE 5 HB2 0.09 -0.04 0.04 -0.04 3.15 3.19 2k4vA16 PHE 5 HB3 0.08 0.00 0.09 -0.04 3.06 3.19 2k4vA16 PHE 5 HD2 0.11 -0.00 -0.02 -0.04 7.28 7.32 2k4vA16 PHE 5 HE2 0.13 -0.01 -0.13 -0.04 7.38 7.34 2k4vA16 PHE 5 HZ 0.11 -0.06 -0.05 -0.04 7.32 7.28 2k4vA16 GLU 6 H -0.48 0.64 0.33 -0.55 8.60 8.55 2k4vA16 GLU 6 HA -0.31 0.12 0.57 -0.75 4.29 3.91 2k4vA16 GLU 6 HB2 -0.10 0.05 0.06 -0.04 2.09 2.05 2k4vA16 GLU 6 HB3 -0.06 0.02 -0.14 -0.04 1.99 1.77 2k4vA16 GLU 6 HG2 -0.03 0.10 -0.08 -0.04 2.34 2.29 2k4vA16 GLU 6 HG3 -0.07 -0.09 -0.22 -0.04 2.34 1.91 2k4vA16 PRO 7 HA -0.06 -0.02 0.54 -0.51 4.44 4.40 2k4vA16 PRO 7 HB2 -0.07 0.05 0.18 -0.04 2.28 2.39 2k4vA16 PRO 7 HB3 -0.02 0.04 0.10 -0.04 2.02 2.09 2k4vA16 PRO 7 HG2 -0.04 0.06 0.10 -0.04 2.03 2.10 2k4vA16 PRO 7 HG3 -0.04 0.02 0.07 -0.04 2.03 2.05 2k4vA16 PRO 7 HD2 -0.11 0.12 0.21 -0.04 3.68 3.86 2k4vA16 PRO 7 HD3 -0.17 0.13 0.14 -0.04 3.65 3.70 2k4vA16 GLY 8 H -0.23 0.13 0.25 -0.55 8.43 8.03 2k4vA16 GLY 8 HA2 -0.73 0.09 0.44 -0.51 4.01 3.30 2k4vA16 GLY 8 HA3 -0.31 0.17 0.75 -0.51 4.01 4.11 2k4vA16 HIS 9 H -0.22 0.43 -0.12 -0.55 8.41 7.95 2k4vA16 HIS 9 HA -0.09 0.23 1.05 -0.75 4.63 5.06 2k4vA16 HIS 9 HB2 -0.13 0.03 -0.22 -0.04 3.26 2.90 2k4vA16 HIS 9 HB3 -0.11 -0.03 -0.10 -0.04 3.20 2.91 2k4vA16 HIS 9 HD2 0.05 0.04 -0.12 -0.04 6.97 6.90 2k4vA16 HIS 9 HE1 -0.08 -0.03 -0.14 -0.04 7.75 7.45 2k4vA16 LEU 10 H 0.02 0.69 0.42 -0.55 8.37 8.95 2k4vA16 LEU 10 HA 0.06 0.22 0.96 -0.75 4.35 4.84 2k4vA16 LEU 10 HB2 0.48 -0.02 0.05 -0.04 1.64 2.10 2k4vA16 LEU 10 HB3 0.26 -0.03 0.17 -0.04 1.64 1.99 2k4vA16 LEU 10 HG 0.17 -0.00 -0.23 -0.04 1.64 1.53 2k4vA16 LEU 10 HD13 0.27 0.03 -0.03 -0.04 0.93 1.17 2k4vA16 LEU 10 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.95 2k4vA16 HIS 11 H 0.05 0.68 0.29 -0.55 8.41 8.89 2k4vA16 HIS 11 HA 0.04 0.20 0.97 -0.75 4.63 5.09 2k4vA16 HIS 11 HB2 0.01 0.01 -0.01 -0.04 3.26 3.23 2k4vA16 HIS 11 HB3 0.02 -0.05 0.18 -0.04 3.20 3.30 2k4vA16 HIS 11 HD2 0.16 0.28 -0.03 -0.04 6.97 7.34 2k4vA16 HIS 11 HE1 0.04 -0.02 -0.07 -0.04 7.75 7.66 2k4vA16 LEU 12 H 0.11 0.62 0.22 -0.55 8.37 8.77 2k4vA16 LEU 12 HA -0.09 0.20 1.05 -0.75 4.35 4.76 2k4vA16 LEU 12 HB2 0.05 0.06 0.02 -0.04 1.64 1.74 2k4vA16 LEU 12 HB3 0.09 -0.05 -0.02 -0.04 1.64 1.62 2k4vA16 LEU 12 HG 0.09 -0.01 0.12 -0.04 1.64 1.80 2k4vA16 LEU 12 HD13 0.09 -0.00 -0.08 -0.04 0.93 0.89 2k4vA16 LEU 12 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.83 2k4vA16 VAL 13 H -0.33 0.48 0.28 -0.55 8.24 8.12 2k4vA16 VAL 13 HA -0.08 0.29 0.81 -0.75 4.13 4.40 2k4vA16 VAL 13 HB -0.08 0.06 0.23 -0.04 2.12 2.29 2k4vA16 VAL 13 HG13 -0.26 -0.04 -0.03 -0.04 0.97 0.59 2k4vA16 VAL 13 HG23 -0.21 0.02 -0.12 -0.04 0.95 0.60 2k4vA16 SER 14 H -0.05 0.31 0.30 -0.55 8.46 8.47 2k4vA16 SER 14 HA -0.02 0.08 0.95 -0.75 4.49 4.75 2k4vA16 SER 14 HB2 0.01 -0.02 0.19 -0.04 3.95 4.09 2k4vA16 SER 14 HB3 -0.01 0.06 0.31 -0.04 3.93 4.25 2k4vA16 LEU 15 H -0.01 0.07 0.17 -0.55 8.37 8.06 2k4vA16 LEU 15 HA -0.06 0.03 0.30 -0.75 4.35 3.87 2k4vA16 LEU 15 HB2 0.02 0.07 0.11 -0.04 1.64 1.79 2k4vA16 LEU 15 HB3 0.00 -0.03 0.15 -0.04 1.64 1.72 2k4vA16 LEU 15 HG 0.07 -0.08 0.17 -0.04 1.64 1.76 2k4vA16 LEU 15 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2k4vA16 LEU 15 HD23 0.14 -0.01 0.06 -0.04 0.89 1.04 2k4vA16 PRO 16 HA 0.00 0.14 0.36 -0.51 4.44 4.43 2k4vA16 PRO 16 HB2 0.01 -0.07 0.10 -0.04 2.28 2.28 2k4vA16 PRO 16 HB3 0.00 0.05 0.10 -0.04 2.02 2.12 2k4vA16 PRO 16 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 2k4vA16 PRO 16 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2k4vA16 PRO 16 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 2k4vA16 PRO 16 HD3 -0.02 0.13 0.15 -0.04 3.65 3.86 2k4vA16 GLY 17 H 0.01 0.12 -0.00 -0.55 8.43 8.01 2k4vA16 GLY 17 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 2k4vA16 GLY 17 HA3 0.01 0.19 0.76 -0.51 4.01 4.46 2k4vA16 LEU 18 H 0.01 0.37 -0.28 -0.55 8.37 7.93 2k4vA16 LEU 18 HA 0.01 0.13 0.80 -0.75 4.35 4.53 2k4vA16 LEU 18 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 2k4vA16 LEU 18 HB3 0.01 0.03 -0.09 -0.04 1.64 1.55 2k4vA16 LEU 18 HG 0.01 0.00 -0.03 -0.04 1.64 1.58 2k4vA16 LEU 18 HD13 0.01 0.03 -0.02 -0.04 0.93 0.90 2k4vA16 LEU 18 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 2k4vA16 ASP 19 H 0.01 0.18 -0.01 -0.55 8.40 8.04 2k4vA16 ASP 19 HA 0.01 0.08 0.53 -0.75 4.63 4.50 2k4vA16 ASP 19 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 2k4vA16 ASP 19 HB3 0.01 0.01 0.17 -0.04 2.70 2.84 2k4vA16 GLN 20 H 0.02 0.40 0.08 -0.55 8.47 8.42 2k4vA16 GLN 20 HA 0.02 0.10 0.64 -0.75 4.36 4.36 2k4vA16 GLN 20 HB2 0.03 0.02 0.07 -0.04 2.15 2.22 2k4vA16 GLN 20 HB3 0.04 -0.02 0.24 -0.04 2.02 2.24 2k4vA16 GLN 20 HG2 0.10 0.03 -0.14 -0.04 2.40 2.34 2k4vA16 GLN 20 HG3 0.06 -0.02 0.02 -0.04 2.39 2.40 2k4vA16 GLN 20 HE21 0.07 -0.02 0.00 -0.04 6.97 6.99 2k4vA16 GLN 20 HE22 0.09 -0.01 0.02 -0.04 7.69 7.74 2k4vA16 GLN 21 H 0.02 0.26 0.20 -0.55 8.47 8.40 2k4vA16 GLN 21 HA 0.00 0.13 0.67 -0.75 4.36 4.41 2k4vA16 GLN 21 HB2 0.03 0.09 -0.22 -0.04 2.15 2.00 2k4vA16 GLN 21 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 2k4vA16 GLN 21 HG2 -0.06 -0.11 -0.14 -0.04 2.40 2.06 2k4vA16 GLN 21 HG3 -0.02 -0.01 0.07 -0.04 2.39 2.39 2k4vA16 GLN 21 HE21 -0.10 -0.13 -0.04 -0.04 6.97 6.67 2k4vA16 GLN 21 HE22 -0.15 0.10 -0.21 -0.04 7.69 7.39 2k4vA16 ASP 22 H -0.01 0.18 0.10 -0.55 8.40 8.13 2k4vA16 ASP 22 HA 0.00 0.21 0.48 -0.75 4.63 4.57 2k4vA16 ASP 22 HB2 0.01 0.08 0.06 -0.04 2.71 2.83 2k4vA16 ASP 22 HB3 0.01 -0.21 0.27 -0.04 2.70 2.72 2k4vA16 ILE 23 H -0.03 0.44 -0.15 -0.55 8.25 7.97 2k4vA16 ILE 23 HA -0.01 0.14 1.01 -0.75 4.18 4.57 2k4vA16 ILE 23 HB -0.06 0.01 0.04 -0.04 1.89 1.84 2k4vA16 ILE 23 HG12 -0.12 0.07 0.04 -0.04 1.49 1.44 2k4vA16 ILE 23 HG13 -0.04 -0.04 0.19 -0.04 1.21 1.28 2k4vA16 ILE 23 HG23 -0.17 0.05 0.01 -0.04 0.93 0.77 2k4vA16 ILE 23 HD13 -0.01 -0.00 -0.23 -0.04 0.88 0.59 2k4vA16 ASN 24 H 0.08 0.45 0.25 -0.55 8.53 8.76 2k4vA16 ASN 24 HA 0.04 0.18 0.81 -0.75 4.76 5.04 2k4vA16 ASN 24 HB2 0.15 -0.03 0.04 -0.04 2.88 3.01 2k4vA16 ASN 24 HB3 0.06 0.02 -0.03 -0.04 2.79 2.80 2k4vA16 ASN 24 HD21 0.05 -0.12 -0.50 -0.04 7.03 6.42 2k4vA16 ASN 24 HD22 0.07 -0.11 -0.18 -0.04 7.74 7.48 2k4vA16 ILE 25 H 0.13 0.55 0.28 -0.55 8.25 8.66 2k4vA16 ILE 25 HA 0.15 0.23 0.91 -0.75 4.18 4.72 2k4vA16 ILE 25 HB 0.15 -0.04 0.03 -0.04 1.89 1.99 2k4vA16 ILE 25 HG12 0.27 0.10 -0.26 -0.04 1.49 1.56 2k4vA16 ILE 25 HG13 0.11 -0.05 -0.30 -0.04 1.21 0.93 2k4vA16 ILE 25 HG23 0.27 -0.01 -0.11 -0.04 0.93 1.03 2k4vA16 ILE 25 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 2k4vA16 HIS 26 H -0.25 0.44 0.34 -0.55 8.41 8.40 2k4vA16 HIS 26 HA 0.20 0.18 0.92 -0.75 4.63 5.18 2k4vA16 HIS 26 HB2 0.37 0.04 0.07 -0.04 3.26 3.70 2k4vA16 HIS 26 HB3 0.19 -0.01 0.06 -0.04 3.20 3.40 2k4vA16 HIS 26 HD2 0.02 -0.03 -0.08 -0.04 6.97 6.83 2k4vA16 HIS 26 HE1 -0.07 -0.03 -0.04 -0.04 7.75 7.56 2k4vA16 ILE 27 H 0.21 0.63 0.33 -0.55 8.25 8.87 2k4vA16 ILE 27 HA 0.18 0.49 1.10 -0.75 4.18 5.20 2k4vA16 ILE 27 HB 0.27 -0.09 0.16 -0.04 1.89 2.19 2k4vA16 ILE 27 HG12 0.22 0.07 -0.08 -0.04 1.49 1.65 2k4vA16 ILE 27 HG13 0.20 -0.05 -0.17 -0.04 1.21 1.14 2k4vA16 ILE 27 HG23 0.31 -0.01 -0.12 -0.04 0.93 1.08 2k4vA16 ILE 27 HD13 0.22 -0.01 -0.09 -0.04 0.88 0.96 2k4vA16 ARG 28 H 0.13 0.49 0.37 -0.55 8.46 8.89 2k4vA16 ARG 28 HA 0.05 0.25 1.06 -0.75 4.34 4.95 2k4vA16 ARG 28 HB2 0.04 -0.05 0.19 -0.04 1.90 2.04 2k4vA16 ARG 28 HB3 -0.04 0.02 0.01 -0.04 1.80 1.75 2k4vA16 ARG 28 HG2 0.12 -0.02 -0.14 -0.04 1.67 1.59 2k4vA16 ARG 28 HG3 -0.03 -0.03 -0.03 -0.04 1.67 1.55 2k4vA16 ARG 28 HD2 -0.06 0.22 0.12 -0.04 3.22 3.46 2k4vA16 ARG 28 HD3 -0.17 -0.05 -0.05 -0.04 3.22 2.91 2k4vA16 TYR 29 H -0.31 0.47 0.19 -0.55 8.29 8.08 2k4vA16 TYR 29 HA -0.41 0.34 1.06 -0.75 4.56 4.79 2k4vA16 TYR 29 HB2 -0.36 -0.03 -0.03 -0.04 3.06 2.61 2k4vA16 TYR 29 HB3 0.04 -0.03 -0.05 -0.04 2.98 2.90 2k4vA16 TYR 29 HD2 -0.00 0.00 -0.12 -0.04 7.15 6.99 2k4vA16 TYR 29 HE2 0.11 0.02 -0.13 -0.04 6.85 6.81 2k4vA16 GLU 30 H -0.32 0.63 0.27 -0.55 8.60 8.63 2k4vA16 GLU 30 HA -0.18 0.15 0.91 -0.75 4.29 4.42 2k4vA16 GLU 30 HB2 -0.09 -0.07 0.14 -0.04 2.09 2.03 2k4vA16 GLU 30 HB3 -0.12 0.05 -0.01 -0.04 1.99 1.87 2k4vA16 GLU 30 HG2 -0.12 0.08 -0.18 -0.04 2.34 2.07 2k4vA16 GLU 30 HG3 -0.07 0.04 -0.26 -0.04 2.34 2.01 2k4vA16 VAL 31 H -0.14 0.18 0.12 -0.55 8.24 7.86 2k4vA16 VAL 31 HA -0.25 0.16 0.85 -0.75 4.13 4.13 2k4vA16 VAL 31 HB -0.08 0.04 0.10 -0.04 2.12 2.14 2k4vA16 VAL 31 HG13 -0.07 0.02 -0.13 -0.04 0.97 0.75 2k4vA16 VAL 31 HG23 -0.07 -0.03 -0.11 -0.04 0.95 0.70 2k4vA16 ARG 32 H -0.35 0.63 0.44 -0.55 8.46 8.62 2k4vA16 ARG 32 HA -0.09 0.15 0.72 -0.75 4.34 4.37 2k4vA16 ARG 32 HB2 -0.20 0.04 -0.23 -0.04 1.90 1.47 2k4vA16 ARG 32 HB3 -0.47 -0.04 -0.09 -0.04 1.80 1.16 2k4vA16 ARG 32 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 2k4vA16 ARG 32 HG3 -0.03 0.03 0.03 -0.04 1.67 1.66 2k4vA16 ARG 32 HD2 -0.02 0.00 -0.08 -0.04 3.22 3.08 2k4vA16 ARG 32 HD3 0.27 -0.06 -0.18 -0.04 3.22 3.21 2k4vA16 GLN 33 H 0.04 0.19 0.12 -0.55 8.47 8.28 2k4vA16 GLN 33 HA 0.16 0.21 1.05 -0.75 4.36 5.02 2k4vA16 GLN 33 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 2k4vA16 GLN 33 HB3 0.05 0.05 -0.06 -0.04 2.02 2.01 2k4vA16 GLN 33 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.24 2k4vA16 GLN 33 HG3 0.01 0.02 -0.04 -0.04 2.39 2.34 2k4vA16 GLN 33 HE21 -0.01 -0.12 -0.58 -0.04 6.97 6.23 2k4vA16 GLN 33 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2k4vA16 ASN 34 H 0.20 0.47 0.19 -0.55 8.53 8.84 2k4vA16 ASN 34 HA 0.01 0.17 0.84 -0.75 4.76 5.04 2k4vA16 ASN 34 HB2 -0.20 -0.05 0.09 -0.04 2.88 2.67 2k4vA16 ASN 34 HB3 -0.45 0.08 -0.03 -0.04 2.79 2.35 2k4vA16 ASN 34 HD21 -0.25 0.06 -0.06 -0.04 7.03 6.75 2k4vA16 ASN 34 HD22 -0.30 0.08 -0.03 -0.04 7.74 7.45 2k4vA16 ALA 35 H -0.03 0.19 0.13 -0.55 8.40 8.15 2k4vA16 ALA 35 HA -0.00 0.13 0.38 -0.75 4.34 4.09 2k4vA16 ALA 35 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2k4vA16 GLU 36 H -0.06 -0.03 -0.28 -0.55 8.60 7.69 2k4vA16 GLU 36 HA -0.03 0.13 0.42 -0.75 4.29 4.06 2k4vA16 GLU 36 HB2 -0.06 0.00 0.06 -0.04 2.09 2.05 2k4vA16 GLU 36 HB3 -0.11 -0.07 0.05 -0.04 1.99 1.82 2k4vA16 GLU 36 HG2 -0.05 0.00 -0.03 -0.04 2.34 2.22 2k4vA16 GLU 36 HG3 -0.04 0.03 -0.21 -0.04 2.34 2.08 2k4vA16 SER 37 H -0.07 0.04 -0.15 -0.55 8.46 7.74 2k4vA16 SER 37 HA -0.00 0.21 0.69 -0.75 4.49 4.63 2k4vA16 SER 37 HB2 -0.04 0.02 -0.07 -0.04 3.95 3.82 2k4vA16 SER 37 HB3 0.02 -0.04 0.11 -0.04 3.93 3.97 2k4vA16 GLY 38 H -0.00 0.19 -0.14 -0.55 8.43 7.93 2k4vA16 GLY 38 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 2k4vA16 GLY 38 HA3 0.03 0.05 0.73 -0.51 4.01 4.31 2k4vA16 ALA 39 H 0.05 0.13 0.23 -0.55 8.40 8.27 2k4vA16 ALA 39 HA 0.09 0.15 0.78 -0.75 4.34 4.61 2k4vA16 ALA 39 HB3 0.04 0.02 0.15 -0.04 1.41 1.57 2k4vA16 TYR 40 H 0.10 0.72 0.45 -0.55 8.29 9.01 2k4vA16 TYR 40 HA -0.02 -0.10 0.39 -0.75 4.56 4.07 2k4vA16 TYR 40 HB2 0.02 0.06 -0.04 -0.04 3.06 3.05 2k4vA16 TYR 40 HB3 0.01 0.02 -0.17 -0.04 2.98 2.80 2k4vA16 TYR 40 HD2 0.01 0.04 -0.25 -0.04 7.15 6.90 2k4vA16 TYR 40 HE2 0.01 -0.01 -0.34 -0.04 6.85 6.47 2k4vA16 VAL 41 H 0.01 0.64 0.24 -0.55 8.24 8.57 2k4vA16 VAL 41 HA -0.46 0.27 0.92 -0.75 4.13 4.11 2k4vA16 VAL 41 HB -0.48 -0.01 0.05 -0.04 2.12 1.64 2k4vA16 VAL 41 HG13 -0.76 0.01 -0.24 -0.04 0.97 -0.06 2k4vA16 VAL 41 HG23 -0.21 -0.01 -0.19 -0.04 0.95 0.50 2k4vA16 HIS 42 H -0.42 0.67 0.30 -0.55 8.41 8.41 2k4vA16 HIS 42 HA -0.14 0.07 0.93 -0.75 4.63 4.74 2k4vA16 HIS 42 HB2 -0.11 -0.03 0.02 -0.04 3.26 3.09 2k4vA16 HIS 42 HB3 -0.27 0.06 0.16 -0.04 3.20 3.11 2k4vA16 HIS 42 HD2 -0.11 -0.02 -0.15 -0.04 6.97 6.64 2k4vA16 HIS 42 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 2k4vA16 PHE 43 H -0.42 0.47 0.33 -0.55 8.34 8.16 2k4vA16 PHE 43 HA -0.36 0.42 1.12 -0.75 4.62 5.04 2k4vA16 PHE 43 HB2 -1.66 0.05 0.18 -0.04 3.15 1.68 2k4vA16 PHE 43 HB3 -0.71 -0.01 0.01 -0.04 3.06 2.31 2k4vA16 PHE 43 HD2 -0.13 0.08 -0.05 -0.04 7.28 7.14 2k4vA16 PHE 43 HE2 -0.16 -0.02 -0.02 -0.04 7.38 7.14 2k4vA16 PHE 43 HZ -0.12 0.05 -0.02 -0.04 7.32 7.18 2k4vA16 ASP 44 H -0.12 0.54 0.42 -0.55 8.40 8.69 2k4vA16 ASP 44 HA -0.10 0.19 1.02 -0.75 4.63 4.99 2k4vA16 ASP 44 HB2 0.02 -0.09 0.21 -0.04 2.71 2.80 2k4vA16 ASP 44 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 2k4vA16 MET 45 H 0.04 0.67 0.30 -0.55 8.47 8.93 2k4vA16 MET 45 HA 0.00 0.34 0.77 -0.75 4.52 4.87 2k4vA16 MET 45 HB2 0.30 -0.05 0.01 -0.04 2.15 2.36 2k4vA16 MET 45 HB3 0.33 0.02 -0.05 -0.04 2.03 2.30 2k4vA16 MET 45 HG2 0.23 0.05 -0.01 -0.04 2.63 2.86 2k4vA16 MET 45 HG3 0.29 -0.09 -0.41 -0.04 2.56 2.31 2k4vA16 MET 45 HE3 0.24 0.03 -0.10 -0.04 2.10 2.24 2k4vA16 ASP 46 H -0.52 0.36 0.32 -0.55 8.40 8.01 2k4vA16 ASP 46 HA -1.09 0.27 0.73 -0.75 4.63 3.79 2k4vA16 ASP 46 HB2 -0.23 -0.00 0.14 -0.04 2.71 2.57 2k4vA16 ASP 46 HB3 -0.18 -0.05 -0.03 -0.04 2.70 2.40 2k4vA16 GLY 47 H -0.73 0.52 0.33 -0.55 8.43 8.01 2k4vA16 GLY 47 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.72 2k4vA16 GLY 47 HA3 -0.09 0.24 0.91 -0.51 4.01 4.55 2k4vA16 GLU 48 H 0.20 0.59 0.33 -0.55 8.60 9.17 2k4vA16 GLU 48 HA 0.28 0.20 0.36 -0.75 4.29 4.37 2k4vA16 GLU 48 HB2 0.08 -0.08 -0.70 -0.04 2.09 1.36 2k4vA16 GLU 48 HB3 0.07 0.08 -0.24 -0.04 1.99 1.86 2k4vA16 GLU 48 HG2 0.08 -0.06 -0.13 -0.04 2.34 2.20 2k4vA16 GLU 48 HG3 0.07 -0.07 -0.24 -0.04 2.34 2.05 2k4vA16 ILE 49 H 0.08 0.05 -0.20 -0.55 8.25 7.64 2k4vA16 ILE 49 HA 0.02 0.25 0.98 -0.75 4.18 4.68 2k4vA16 ILE 49 HB -0.10 0.11 -0.01 -0.04 1.89 1.85 2k4vA16 ILE 49 HG12 -0.04 -0.13 -0.01 -0.04 1.49 1.26 2k4vA16 ILE 49 HG13 -0.06 -0.04 -0.50 -0.04 1.21 0.56 2k4vA16 ILE 49 HG23 -0.08 -0.05 -0.35 -0.04 0.93 0.40 2k4vA16 ILE 49 HD13 -0.43 -0.03 -0.21 -0.04 0.88 0.18 2k4vA16 ASP 50 H 0.00 0.39 0.11 -0.55 8.40 8.35 2k4vA16 ASP 50 HA 0.01 -0.08 0.38 -0.75 4.63 4.18 2k4vA16 ASP 50 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 2k4vA16 ASP 50 HB3 0.01 0.27 0.39 -0.04 2.70 3.32 2k4vA16 GLY 51 H 0.03 0.16 -0.07 -0.55 8.43 8.01 2k4vA16 GLY 51 HA2 0.04 0.00 0.26 -0.51 4.01 3.80 2k4vA16 GLY 51 HA3 0.03 0.10 0.39 -0.51 4.01 4.02 2k4vA16 LYS 52 H 0.04 0.24 -0.92 -0.55 8.42 7.22 2k4vA16 LYS 52 HA 0.05 0.10 0.54 -0.75 4.32 4.26 2k4vA16 LYS 52 HB2 0.05 0.14 0.15 -0.04 1.87 2.17 2k4vA16 LYS 52 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 2k4vA16 LYS 52 HG2 0.03 0.19 0.05 -0.04 1.46 1.69 2k4vA16 LYS 52 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 2k4vA16 LYS 52 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2k4vA16 LYS 52 HD3 0.03 0.00 -0.11 -0.04 1.68 1.56 2k4vA16 LYS 52 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 2k4vA16 LYS 52 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 2k4vA16 PRO 53 HA 0.10 0.21 0.63 -0.51 4.44 4.86 2k4vA16 PRO 53 HB2 0.01 -0.01 0.06 -0.04 2.28 2.29 2k4vA16 PRO 53 HB3 0.02 0.03 0.17 -0.04 2.02 2.20 2k4vA16 PRO 53 HG2 0.04 -0.01 0.10 -0.04 2.03 2.12 2k4vA16 PRO 53 HG3 0.03 0.00 0.12 -0.04 2.03 2.13 2k4vA16 PRO 53 HD2 0.05 0.04 0.25 -0.04 3.68 3.97 2k4vA16 PRO 53 HD3 0.04 0.22 0.33 -0.04 3.65 4.20 2k4vA16 PHE 54 H -0.05 0.41 0.21 -0.55 8.34 8.35 2k4vA16 PHE 54 HA -0.08 0.11 0.61 -0.75 4.62 4.51 2k4vA16 PHE 54 HB2 -0.57 -0.02 -0.00 -0.04 3.15 2.52 2k4vA16 PHE 54 HB3 -0.24 0.15 -0.16 -0.04 3.06 2.76 2k4vA16 PHE 54 HD2 -0.35 0.03 -0.28 -0.04 7.28 6.64 2k4vA16 PHE 54 HE2 -0.07 0.06 -0.26 -0.04 7.38 7.07 2k4vA16 PHE 54 HZ -0.06 -0.05 -0.19 -0.04 7.32 6.98 2k4vA16 SER 55 H 0.02 0.23 0.10 -0.55 8.46 8.26 2k4vA16 SER 55 HA -0.25 0.19 0.85 -0.75 4.49 4.53 2k4vA16 SER 55 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 2k4vA16 SER 55 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 2k4vA16 ASP 56 H -0.01 0.80 0.39 -0.55 8.40 9.03 2k4vA16 ASP 56 HA 0.13 0.13 0.83 -0.75 4.63 4.97 2k4vA16 ASP 56 HB2 0.29 -0.00 0.00 -0.04 2.71 2.96 2k4vA16 ASP 56 HB3 0.26 -0.02 0.04 -0.04 2.70 2.94 2k4vA16 SER 57 H 0.18 0.26 0.20 -0.55 8.46 8.54 2k4vA16 SER 57 HA 0.03 0.13 0.64 -0.75 4.49 4.54 2k4vA16 SER 57 HB2 0.13 0.06 0.11 -0.04 3.95 4.21 2k4vA16 SER 57 HB3 0.09 0.04 0.08 -0.04 3.93 4.10 2k4vA16 PHE 58 H -0.23 0.50 0.26 -0.55 8.34 8.32 2k4vA16 PHE 58 HA 0.14 0.13 0.75 -0.75 4.62 4.88 2k4vA16 PHE 58 HB2 0.11 0.03 -0.02 -0.04 3.15 3.22 2k4vA16 PHE 58 HB3 0.09 0.05 -0.07 -0.04 3.06 3.09 2k4vA16 PHE 58 HD2 0.07 -0.00 -0.25 -0.04 7.28 7.06 2k4vA16 PHE 58 HE2 -0.27 0.01 -0.12 -0.04 7.38 6.95 2k4vA16 PHE 58 HZ -0.10 -0.02 -0.08 -0.04 7.32 7.08 2k4vA16 GLU 59 H 0.29 0.22 0.15 -0.55 8.60 8.71 2k4vA16 GLU 59 HA 0.27 0.19 1.09 -0.75 4.29 5.09 2k4vA16 GLU 59 HB2 0.23 -0.02 0.10 -0.04 2.09 2.36 2k4vA16 GLU 59 HB3 0.42 0.03 -0.08 -0.04 1.99 2.33 2k4vA16 GLU 59 HG2 0.37 0.00 -0.07 -0.04 2.34 2.60 2k4vA16 GLU 59 HG3 0.46 -0.02 -0.03 -0.04 2.34 2.70 2k4vA16 LEU 60 H 0.41 0.54 0.26 -0.55 8.37 9.02 2k4vA16 LEU 60 HA 0.24 0.19 0.86 -0.75 4.35 4.88 2k4vA16 LEU 60 HB2 0.57 -0.03 0.09 -0.04 1.64 2.22 2k4vA16 LEU 60 HB3 0.25 0.09 -0.26 -0.04 1.64 1.68 2k4vA16 LEU 60 HG 0.46 -0.08 -0.32 -0.04 1.64 1.67 2k4vA16 LEU 60 HD13 0.12 0.02 -0.11 -0.04 0.93 0.92 2k4vA16 LEU 60 HD23 0.16 0.03 -0.06 -0.04 0.89 0.99 2k4vA16 PRO 61 HA 0.20 0.10 0.60 -0.51 4.44 4.83 2k4vA16 PRO 61 HB2 0.08 -0.03 0.07 -0.04 2.28 2.35 2k4vA16 PRO 61 HB3 0.06 0.07 0.11 -0.04 2.02 2.22 2k4vA16 PRO 61 HG2 0.09 -0.06 0.04 -0.04 2.03 2.05 2k4vA16 PRO 61 HG3 0.06 0.10 0.05 -0.04 2.03 2.21 2k4vA16 PRO 61 HD2 0.14 0.12 0.21 -0.04 3.68 4.11 2k4vA16 PRO 61 HD3 0.11 0.19 0.06 -0.04 3.65 3.97 2k4vA16 ARG 62 H 0.10 0.65 0.22 -0.55 8.46 8.87 2k4vA16 ARG 62 HA -0.05 0.03 0.32 -0.75 4.34 3.88 2k4vA16 ARG 62 HB2 0.04 -0.01 -0.02 -0.04 1.90 1.87 2k4vA16 ARG 62 HB3 0.06 0.07 0.17 -0.04 1.80 2.06 2k4vA16 ARG 62 HG2 0.10 -0.00 -0.30 -0.04 1.67 1.43 2k4vA16 ARG 62 HG3 0.07 -0.00 -0.02 -0.04 1.67 1.68 2k4vA16 ARG 62 HD2 0.06 0.02 0.03 -0.04 3.22 3.29 2k4vA16 ARG 62 HD3 0.06 0.01 0.04 -0.04 3.22 3.30 2k4vA16 ASP 63 H 0.08 0.15 -0.26 -0.55 8.40 7.82 2k4vA16 ASP 63 HA 0.12 0.09 0.28 -0.75 4.63 4.37 2k4vA16 ASP 63 HB2 0.07 0.04 0.09 -0.04 2.71 2.87 2k4vA16 ASP 63 HB3 0.07 -0.01 0.02 -0.04 2.70 2.74 2k4vA16 THR 64 H 0.09 0.45 -0.50 -0.55 8.28 7.78 2k4vA16 THR 64 HA 0.14 0.14 0.73 -0.75 4.39 4.66 2k4vA16 THR 64 HB 0.10 -0.03 0.12 -0.04 4.32 4.47 2k4vA16 THR 64 HG23 0.08 -0.00 -0.17 -0.04 1.22 1.09 2k4vA16 ALA 65 H 0.02 0.37 -0.17 -0.55 8.40 8.07 2k4vA16 ALA 65 HA 0.20 0.08 0.26 -0.75 4.34 4.12 2k4vA16 ALA 65 HB3 -0.29 0.01 -0.07 -0.04 1.41 1.03 2k4vA16 PHE 66 H -0.13 0.24 -0.08 -0.55 8.34 7.82 2k4vA16 PHE 66 HA 0.70 0.09 0.39 -0.75 4.62 5.05 2k4vA16 PHE 66 HB2 0.33 0.06 -0.01 -0.04 3.15 3.49 2k4vA16 PHE 66 HB3 0.63 0.00 0.10 -0.04 3.06 3.75 2k4vA16 PHE 66 HD2 0.11 0.01 0.01 -0.04 7.28 7.37 2k4vA16 PHE 66 HE2 -0.14 0.02 -0.06 -0.04 7.38 7.16 2k4vA16 PHE 66 HZ -0.12 0.03 -0.05 -0.04 7.32 7.15 2k4vA16 ASN 67 H 0.26 0.26 -0.85 -0.55 8.53 7.66 2k4vA16 ASN 67 HA 0.05 0.07 0.53 -0.75 4.76 4.66 2k4vA16 ASN 67 HB2 0.11 0.35 0.06 -0.04 2.88 3.35 2k4vA16 ASN 67 HB3 0.03 -0.07 0.13 -0.04 2.79 2.84 2k4vA16 ASN 67 HD21 0.05 -0.01 0.03 -0.04 7.03 7.05 2k4vA16 ASN 67 HD22 0.08 0.04 0.02 -0.04 7.74 7.83 2k4vA16 PHE 68 H 0.40 0.30 -0.57 -0.55 8.34 7.92 2k4vA16 PHE 68 HA -0.13 0.04 0.22 -0.75 4.62 3.99 2k4vA16 PHE 68 HB2 -0.56 -0.05 0.04 -0.04 3.15 2.54 2k4vA16 PHE 68 HB3 -0.21 0.31 0.14 -0.04 3.06 3.25 2k4vA16 PHE 68 HD2 0.12 0.02 -0.04 -0.04 7.28 7.34 2k4vA16 PHE 68 HE2 0.27 -0.01 -0.08 -0.04 7.38 7.52 2k4vA16 PHE 68 HZ 0.15 -0.05 -0.18 -0.04 7.32 7.21 2k4vA16 ALA 69 H -0.48 0.18 -0.61 -0.55 8.40 6.95 2k4vA16 ALA 69 HA -0.42 0.08 0.18 -0.75 4.34 3.43 2k4vA16 ALA 69 HB3 -0.68 0.03 0.02 -0.04 1.41 0.73 2k4vA16 SER 70 H -0.25 0.17 -0.10 -0.55 8.46 7.74 2k4vA16 SER 70 HA -0.15 0.09 0.44 -0.75 4.49 4.12 2k4vA16 SER 70 HB2 -0.12 0.11 0.09 -0.04 3.95 3.98 2k4vA16 SER 70 HB3 -0.11 0.03 0.03 -0.04 3.93 3.83 2k4vA16 ASP 71 H -0.16 0.20 -0.30 -0.55 8.40 7.60 2k4vA16 ASP 71 HA -0.20 0.09 0.33 -0.75 4.63 4.11 2k4vA16 ASP 71 HB2 -0.17 0.06 0.01 -0.04 2.71 2.56 2k4vA16 ASP 71 HB3 -0.29 0.02 0.01 -0.04 2.70 2.40 2k4vA16 ALA 72 H -0.12 0.57 -0.04 -0.55 8.40 8.26 2k4vA16 ALA 72 HA 0.02 0.04 0.34 -0.75 4.34 3.99 2k4vA16 ALA 72 HB3 0.21 0.02 0.04 -0.04 1.41 1.63 2k4vA16 THR 73 H -0.06 0.35 -0.31 -0.55 8.28 7.72 2k4vA16 THR 73 HA 0.00 0.05 0.47 -0.75 4.39 4.16 2k4vA16 THR 73 HB -0.07 0.10 0.08 -0.04 4.32 4.39 2k4vA16 THR 73 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2k4vA16 ARG 74 H -0.09 0.44 -0.20 -0.55 8.46 8.06 2k4vA16 ARG 74 HA -0.08 -0.01 0.42 -0.75 4.34 3.92 2k4vA16 ARG 74 HB2 -0.10 0.08 0.15 -0.04 1.90 1.99 2k4vA16 ARG 74 HB3 -0.15 0.19 0.22 -0.04 1.80 2.02 2k4vA16 ARG 74 HG2 -0.11 0.00 -0.18 -0.04 1.67 1.35 2k4vA16 ARG 74 HG3 -0.09 -0.04 0.02 -0.04 1.67 1.52 2k4vA16 ARG 74 HD2 -0.13 -0.00 -0.04 -0.04 3.22 3.00 2k4vA16 ARG 74 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.03 2k4vA16 VAL 75 H -0.10 0.39 -0.41 -0.55 8.24 7.57 2k4vA16 VAL 75 HA -0.07 0.05 0.36 -0.75 4.13 3.71 2k4vA16 VAL 75 HB 0.07 0.16 0.10 -0.04 2.12 2.41 2k4vA16 VAL 75 HG13 0.33 -0.02 -0.15 -0.04 0.97 1.09 2k4vA16 VAL 75 HG23 -0.27 0.06 -0.09 -0.04 0.95 0.61 2k4vA16 ALA 76 H -0.00 0.28 -0.32 -0.55 8.40 7.81 2k4vA16 ALA 76 HA -0.01 0.07 0.18 -0.75 4.34 3.82 2k4vA16 ALA 76 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2k4vA16 GLN 77 H -0.05 0.65 -0.02 -0.55 8.47 8.51 2k4vA16 GLN 77 HA -0.05 -0.25 0.53 -0.75 4.36 3.83 2k4vA16 GLN 77 HB2 -0.02 0.09 0.11 -0.04 2.15 2.28 2k4vA16 GLN 77 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.02 2k4vA16 GLN 77 HG2 -0.06 0.16 0.13 -0.04 2.40 2.59 2k4vA16 GLN 77 HG3 -0.06 0.05 -0.17 -0.04 2.39 2.17 2k4vA16 GLN 77 HE21 -0.04 0.03 -0.08 -0.04 6.97 6.84 2k4vA16 GLN 77 HE22 -0.04 -0.05 -0.05 -0.04 7.69 7.51 2k4vA16 LYS 78 H -0.14 0.30 -0.51 -0.55 8.42 7.53 2k4vA16 LYS 78 HA -0.16 0.01 0.47 -0.75 4.32 3.89 2k4vA16 LYS 78 HB2 -0.19 0.14 0.14 -0.04 1.87 1.93 2k4vA16 LYS 78 HB3 -0.42 0.23 0.10 -0.04 1.79 1.66 2k4vA16 LYS 78 HG2 -0.42 0.01 -0.12 -0.04 1.46 0.89 2k4vA16 LYS 78 HG3 -0.18 -0.06 0.06 -0.04 1.46 1.24 2k4vA16 LYS 78 HD2 -0.20 0.01 -0.03 -0.04 1.69 1.43 2k4vA16 LYS 78 HD3 -0.12 -0.04 -0.02 -0.04 1.68 1.45 2k4vA16 LYS 78 HE2 -0.12 0.09 -0.08 -0.04 2.99 2.84 2k4vA16 LYS 78 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.77 2k4vA16 HIS 79 H -0.22 0.30 -0.50 -0.55 8.41 7.44 2k4vA16 HIS 79 HA -0.11 0.13 0.61 -0.75 4.63 4.50 2k4vA16 HIS 79 HB2 -0.54 0.08 -0.01 -0.04 3.26 2.75 2k4vA16 HIS 79 HB3 -0.35 0.01 0.06 -0.04 3.20 2.87 2k4vA16 HIS 79 HD2 -0.01 0.03 -0.07 -0.04 6.97 6.88 2k4vA16 HIS 79 HE1 0.11 -0.11 -0.10 -0.04 7.75 7.62 2k4vA16 GLY 80 H -0.09 0.27 -0.59 -0.55 8.43 7.48 2k4vA16 GLY 80 HA2 -0.04 0.03 0.14 -0.51 4.01 3.64 2k4vA16 GLY 80 HA3 -0.04 0.10 0.40 -0.51 4.01 3.97 2k4vA16 LEU 81 H -0.08 0.10 0.06 -0.55 8.37 7.91 2k4vA16 LEU 81 HA -0.15 0.03 0.39 -0.75 4.35 3.86 2k4vA16 LEU 81 HB2 -0.06 0.00 -0.48 -0.04 1.64 1.05 2k4vA16 LEU 81 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.48 2k4vA16 LEU 81 HG -0.05 0.10 -0.22 -0.04 1.64 1.43 2k4vA16 LEU 81 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2k4vA16 LEU 81 HD23 0.02 -0.04 -0.11 -0.04 0.89 0.72 2k4vA16 HIS 82 H 0.01 0.16 0.03 -0.55 8.41 8.06 2k4vA16 HIS 82 HA 0.02 0.12 0.21 -0.75 4.63 4.23 2k4vA16 HIS 82 HB2 0.02 -0.12 0.12 -0.04 3.26 3.24 2k4vA16 HIS 82 HB3 0.04 0.07 0.04 -0.04 3.20 3.30 2k4vA16 HIS 82 HD2 0.01 -0.07 0.09 -0.04 6.97 6.95 2k4vA16 HIS 82 HE1 0.01 -0.10 0.02 -0.04 7.75 7.65 2k4vA16 PRO 83 HA 0.07 0.17 0.35 -0.51 4.44 4.52 2k4vA16 PRO 83 HB2 0.44 -0.11 0.06 -0.04 2.28 2.62 2k4vA16 PRO 83 HB3 0.16 0.08 0.12 -0.04 2.02 2.34 2k4vA16 PRO 83 HG2 0.22 0.05 0.04 -0.04 2.03 2.31 2k4vA16 PRO 83 HG3 0.13 0.11 0.02 -0.04 2.03 2.25 2k4vA16 PRO 83 HD2 0.23 0.09 0.07 -0.04 3.68 4.03 2k4vA16 PRO 83 HD3 0.21 0.19 0.13 -0.04 3.65 4.14 2k4vA16 LYS 84 H -0.04 0.18 0.11 -0.55 8.42 8.12 2k4vA16 LYS 84 HA -0.06 0.10 0.28 -0.75 4.32 3.89 2k4vA16 LYS 84 HB2 -0.29 0.00 0.03 -0.04 1.87 1.57 2k4vA16 LYS 84 HB3 -0.16 0.03 0.09 -0.04 1.79 1.72 2k4vA16 LYS 84 HG2 -0.07 0.04 0.02 -0.04 1.46 1.40 2k4vA16 LYS 84 HG3 -0.08 -0.03 0.08 -0.04 1.46 1.39 2k4vA16 LYS 84 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 2k4vA16 LYS 84 HD3 -0.07 0.03 0.01 -0.04 1.68 1.61 2k4vA16 LYS 84 HE2 -0.11 -0.00 0.02 -0.04 2.99 2.86 2k4vA16 LYS 84 HE3 -0.19 -0.01 -0.01 -0.04 2.99 2.75 2k4vA16 PHE 85 H 0.08 0.00 -0.63 -0.55 8.34 7.24 2k4vA16 PHE 85 HA -0.02 0.08 0.48 -0.75 4.62 4.41 2k4vA16 PHE 85 HB2 -0.02 0.05 -0.07 -0.04 3.15 3.07 2k4vA16 PHE 85 HB3 -0.03 0.02 0.01 -0.04 3.06 3.02 2k4vA16 PHE 85 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 2k4vA16 PHE 85 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 2k4vA16 PHE 85 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 2k4vA16 GLY 86 H 0.10 0.39 -0.41 -0.55 8.43 7.96 2k4vA16 GLY 86 HA2 0.02 -0.04 0.17 -0.51 4.01 3.64 2k4vA16 GLY 86 HA3 0.02 0.09 0.56 -0.51 4.01 4.18 2k4vA16 ALA 87 H 0.03 0.11 -0.02 -0.55 8.40 7.98 2k4vA16 ALA 87 HA 0.15 0.12 0.42 -0.75 4.34 4.28 2k4vA16 ALA 87 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 2k4vA16 ILE 88 H 0.02 0.10 -0.20 -0.55 8.25 7.63 2k4vA16 ILE 88 HA 0.03 0.14 0.41 -0.75 4.18 4.01 2k4vA16 ILE 88 HB 0.03 -0.05 -0.03 -0.04 1.89 1.81 2k4vA16 ILE 88 HG12 0.03 -0.06 -0.17 -0.04 1.49 1.24 2k4vA16 ILE 88 HG13 0.01 0.00 0.06 -0.04 1.21 1.24 2k4vA16 ILE 88 HG23 0.08 0.05 -0.12 -0.04 0.93 0.90 2k4vA16 ILE 88 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2k4vA16 THR 89 H -0.01 0.23 -0.13 -0.55 8.28 7.83 2k4vA16 THR 89 HA -0.01 0.11 0.51 -0.75 4.39 4.26 2k4vA16 THR 89 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 2k4vA16 THR 89 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2k4vA16 ARG 90 H 0.00 0.09 -0.08 -0.55 8.46 7.91 2k4vA16 ARG 90 HA 0.00 0.20 0.64 -0.75 4.34 4.43 2k4vA16 ARG 90 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 2k4vA16 ARG 90 HB3 0.02 0.03 0.12 -0.04 1.80 1.93 2k4vA16 ARG 90 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.53 2k4vA16 ARG 90 HG3 -0.00 0.02 0.00 -0.04 1.67 1.65 2k4vA16 ARG 90 HD2 -0.01 0.06 -0.10 -0.04 3.22 3.13 2k4vA16 ARG 90 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.12 2k4vA16 VAL 91 H 0.02 0.40 -0.88 -0.55 8.24 7.24 2k4vA16 VAL 91 HA 0.08 -0.00 0.41 -0.75 4.13 3.86 2k4vA16 VAL 91 HB 0.02 0.14 0.01 -0.04 2.12 2.24 2k4vA16 VAL 91 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2k4vA16 VAL 91 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 2k4vA16 HIS 92 H 0.19 0.12 0.17 -0.55 8.41 8.35 2k4vA16 HIS 92 HA -0.03 0.15 0.63 -0.75 4.63 4.63 2k4vA16 HIS 92 HB2 -0.05 -0.03 0.13 -0.04 3.26 3.27 2k4vA16 HIS 92 HB3 -0.04 -0.01 0.03 -0.04 3.20 3.14 2k4vA16 HIS 92 HD2 -0.04 0.17 0.01 -0.04 6.97 7.07 2k4vA16 HIS 92 HE1 -0.06 0.02 0.01 -0.04 7.75 7.67 2k4vA16 LYS 93 H 0.02 0.23 0.10 -0.55 8.42 8.21 2k4vA16 LYS 93 HA 0.05 0.12 0.50 -0.75 4.32 4.22 2k4vA16 LYS 93 HB2 0.02 -0.06 0.20 -0.04 1.87 1.99 2k4vA16 LYS 93 HB3 0.01 0.10 0.08 -0.04 1.79 1.93 2k4vA16 LYS 93 HG2 -0.02 0.05 0.07 -0.04 1.46 1.53 2k4vA16 LYS 93 HG3 -0.02 0.04 0.12 -0.04 1.46 1.56 2k4vA16 LYS 93 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 2k4vA16 LYS 93 HD3 -0.00 -0.05 0.07 -0.04 1.68 1.66 2k4vA16 LYS 93 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 2k4vA16 LYS 93 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2k4vA16 GLU 94 H 0.05 0.59 -0.45 -0.55 8.60 8.24 2k4vA16 GLU 94 HA -0.02 0.11 0.43 -0.75 4.29 4.06 2k4vA16 GLU 94 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.07 2k4vA16 GLU 94 HB3 -0.08 0.01 0.07 -0.04 1.99 1.95 2k4vA16 GLU 94 HG2 0.05 0.01 -0.11 -0.04 2.34 2.25 2k4vA16 GLU 94 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.33 2k4vA16 TYR 95 H 0.11 0.15 -0.32 -0.55 8.29 7.68 2k4vA16 TYR 95 HA 0.02 0.07 0.42 -0.75 4.56 4.31 2k4vA16 TYR 95 HB2 -0.08 0.05 0.04 -0.04 3.06 3.03 2k4vA16 TYR 95 HB3 -0.06 0.02 -0.00 -0.04 2.98 2.89 2k4vA16 TYR 95 HD2 -0.19 -0.00 -0.06 -0.04 7.15 6.85 2k4vA16 TYR 95 HE2 -0.20 0.04 -0.01 -0.04 6.85 6.63 2k4vA16 ASP 96 H -0.00 0.31 -0.26 -0.55 8.40 7.90 2k4vA16 ASP 96 HA -0.28 0.06 0.36 -0.75 4.63 4.02 2k4vA16 ASP 96 HB2 -0.04 0.09 0.10 -0.04 2.71 2.82 2k4vA16 ASP 96 HB3 -0.06 0.03 0.02 -0.04 2.70 2.65 2k4vA16 ALA 97 H -0.06 0.20 -0.28 -0.55 8.40 7.71 2k4vA16 ALA 97 HA 0.03 0.11 0.50 -0.75 4.34 4.22 2k4vA16 ALA 97 HB3 -0.04 0.04 0.06 -0.04 1.41 1.44 2k4vA16 MET 98 H -0.21 0.45 -0.01 -0.55 8.47 8.15 2k4vA16 MET 98 HA 0.01 0.05 0.46 -0.75 4.52 4.29 2k4vA16 MET 98 HB2 -0.47 0.06 0.08 -0.04 2.15 1.78 2k4vA16 MET 98 HB3 0.11 0.05 0.07 -0.04 2.03 2.21 2k4vA16 MET 98 HG2 -0.11 -0.02 -0.11 -0.04 2.63 2.35 2k4vA16 MET 98 HG3 0.02 0.00 0.02 -0.04 2.56 2.56 2k4vA16 MET 98 HE3 0.06 0.01 -0.09 -0.04 2.10 2.03 2k4vA16 PHE 99 H -0.00 0.60 -0.21 -0.55 8.34 8.18 2k4vA16 PHE 99 HA 0.15 -0.01 0.50 -0.75 4.62 4.51 2k4vA16 PHE 99 HB2 -0.84 0.03 0.08 -0.04 3.15 2.38 2k4vA16 PHE 99 HB3 -0.32 0.19 0.17 -0.04 3.06 3.06 2k4vA16 PHE 99 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.16 2k4vA16 PHE 99 HE2 -0.26 -0.00 -0.03 -0.04 7.38 7.04 2k4vA16 PHE 99 HZ -0.35 0.01 -0.03 -0.04 7.32 6.91 2k4vA16 GLU 100 H 0.11 0.41 -0.21 -0.55 8.60 8.37 2k4vA16 GLU 100 HA -0.05 0.02 0.39 -0.75 4.29 3.90 2k4vA16 GLU 100 HB2 0.07 0.08 0.17 -0.04 2.09 2.37 2k4vA16 GLU 100 HB3 0.05 0.03 0.11 -0.04 1.99 2.13 2k4vA16 GLU 100 HG2 0.16 -0.06 0.04 -0.04 2.34 2.44 2k4vA16 GLU 100 HG3 0.13 0.31 0.16 -0.04 2.34 2.90 2k4vA16 ASP 101 H 0.10 0.31 -0.37 -0.55 8.40 7.89 2k4vA16 ASP 101 HA 0.12 0.09 0.54 -0.75 4.63 4.63 2k4vA16 ASP 101 HB2 0.37 0.12 0.10 -0.04 2.71 3.25 2k4vA16 ASP 101 HB3 0.29 0.05 0.17 -0.04 2.70 3.17 2k4vA16 ILE 102 H 0.02 0.65 -0.00 -0.55 8.25 8.37 2k4vA16 ILE 102 HA 0.04 0.00 0.37 -0.75 4.18 3.84 2k4vA16 ILE 102 HB 0.00 0.10 0.14 -0.04 1.89 2.10 2k4vA16 ILE 102 HG12 -0.47 -0.05 0.00 -0.04 1.49 0.93 2k4vA16 ILE 102 HG13 -0.40 0.20 0.12 -0.04 1.21 1.09 2k4vA16 ILE 102 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.50 2k4vA16 ILE 102 HD13 -0.98 -0.02 -0.08 -0.04 0.88 -0.24 2k4vA16 ARG 103 H 0.01 0.58 -0.18 -0.55 8.46 8.31 2k4vA16 ARG 103 HA 0.22 0.00 0.42 -0.75 4.34 4.23 2k4vA16 ARG 103 HB2 -0.13 -0.03 0.05 -0.04 1.90 1.74 2k4vA16 ARG 103 HB3 -0.53 -0.00 0.08 -0.04 1.80 1.31 2k4vA16 ARG 103 HG2 -0.32 -0.07 -0.04 -0.04 1.67 1.20 2k4vA16 ARG 103 HG3 -0.15 0.03 0.13 -0.04 1.67 1.63 2k4vA16 ARG 103 HD2 -0.04 0.03 0.01 -0.04 3.22 3.18 2k4vA16 ARG 103 HD3 -0.03 0.05 -0.42 -0.04 3.22 2.78 2k4vA16 ALA 104 H 0.04 0.24 -0.63 -0.55 8.40 7.50 2k4vA16 ALA 104 HA 0.05 0.08 0.51 -0.75 4.34 4.23 2k4vA16 ALA 104 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2k4vA16 LYS 105 H 0.07 0.60 0.04 -0.55 8.42 8.58 2k4vA16 LYS 105 HA 0.05 0.09 0.45 -0.75 4.32 4.15 2k4vA16 LYS 105 HB2 0.05 0.06 0.11 -0.04 1.87 2.04 2k4vA16 LYS 105 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 2k4vA16 LYS 105 HG2 0.11 0.30 -0.03 -0.04 1.46 1.80 2k4vA16 LYS 105 HG3 0.16 -0.07 -0.03 -0.04 1.46 1.48 2k4vA16 LYS 105 HD2 0.04 0.00 -0.05 -0.04 1.69 1.65 2k4vA16 LYS 105 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.58 2k4vA16 LYS 105 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2k4vA16 LYS 105 HE3 -0.01 0.02 0.06 -0.04 2.99 3.01 2k4vA16 LEU 106 H 0.05 0.58 -0.19 -0.55 8.37 8.26 2k4vA16 LEU 106 HA 0.01 0.01 0.45 -0.75 4.35 4.07 2k4vA16 LEU 106 HB2 0.10 0.11 0.11 -0.04 1.64 1.91 2k4vA16 LEU 106 HB3 0.08 -0.01 -0.05 -0.04 1.64 1.62 2k4vA16 LEU 106 HG -0.02 -0.06 0.00 -0.04 1.64 1.53 2k4vA16 LEU 106 HD13 -0.10 0.01 -0.10 -0.04 0.93 0.70 2k4vA16 LEU 106 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 2k4vA16 HIS 107 H 0.15 0.21 -0.63 -0.55 8.41 7.60 2k4vA16 HIS 107 HA 0.03 0.03 0.56 -0.75 4.63 4.49 2k4vA16 HIS 107 HB2 0.03 0.04 0.14 -0.04 3.26 3.44 2k4vA16 HIS 107 HB3 0.04 0.26 0.05 -0.04 3.20 3.51 2k4vA16 HIS 107 HD2 0.06 0.16 0.07 -0.04 6.97 7.21 2k4vA16 HIS 107 HE1 -0.01 -0.05 0.04 -0.04 7.75 7.69 2k4vA16 ALA 108 H 0.09 0.24 -0.61 -0.55 8.40 7.57 2k4vA16 ALA 108 HA 0.05 0.09 0.33 -0.75 4.34 4.05 2k4vA16 ALA 108 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 2k4vA16 HIS 109 H 0.26 0.44 -0.45 -0.55 8.41 8.11 2k4vA16 HIS 109 HA 0.05 0.16 0.82 -0.75 4.63 4.90 2k4vA16 HIS 109 HB2 0.20 0.00 0.12 -0.04 3.26 3.54 2k4vA16 HIS 109 HB3 0.08 -0.00 0.00 -0.04 3.20 3.24 2k4vA16 HIS 109 HD2 -0.01 -0.04 -0.22 -0.04 6.97 6.65 2k4vA16 HIS 109 HE1 0.01 -0.04 -0.00 -0.04 7.75 7.68 2k4vA16 PRO 110 HA 0.08 0.06 0.13 -0.51 4.44 4.20 2k4vA16 PRO 110 HB2 0.03 -0.04 -0.09 -0.04 2.28 2.14 2k4vA16 PRO 110 HB3 0.04 0.03 -0.14 -0.04 2.02 1.91 2k4vA16 PRO 110 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 2k4vA16 PRO 110 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2k4vA16 PRO 110 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 2k4vA16 PRO 110 HD3 0.01 0.36 0.14 -0.04 3.65 4.12 2k4vA16 GLY 111 H 0.02 0.17 0.13 -0.55 8.43 8.21 2k4vA16 GLY 111 HA2 0.01 0.12 0.78 -0.51 4.01 4.42 2k4vA16 GLY 111 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 2k4vA16 GLU 112 H 0.03 0.23 -0.15 -0.55 8.60 8.16 2k4vA16 GLU 112 HA 0.05 0.10 0.34 -0.75 4.29 4.02 2k4vA16 GLU 112 HB2 0.04 0.04 -0.03 -0.04 2.09 2.10 2k4vA16 GLU 112 HB3 0.03 0.01 0.02 -0.04 1.99 2.01 2k4vA16 GLU 112 HG2 0.03 -0.06 -0.12 -0.04 2.34 2.15 2k4vA16 GLU 112 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 2k4vA16 PRO 113 HA 0.03 0.05 0.53 -0.51 4.44 4.54 2k4vA16 PRO 113 HB2 0.05 0.00 0.04 -0.04 2.28 2.33 2k4vA16 PRO 113 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 2k4vA16 PRO 113 HG2 0.09 -0.02 0.11 -0.04 2.03 2.18 2k4vA16 PRO 113 HG3 0.08 0.03 0.09 -0.04 2.03 2.20 2k4vA16 PRO 113 HD2 0.09 0.02 0.14 -0.04 3.68 3.89 2k4vA16 PRO 113 HD3 0.07 0.26 0.09 -0.04 3.65 4.03 2k4vA16 VAL 114 H 0.03 0.20 0.23 -0.55 8.24 8.15 2k4vA16 VAL 114 HA 0.03 0.13 0.65 -0.75 4.13 4.19 2k4vA16 VAL 114 HB 0.02 0.13 0.11 -0.04 2.12 2.34 2k4vA16 VAL 114 HG13 0.02 -0.01 0.03 -0.04 0.97 0.96 2k4vA16 VAL 114 HG23 0.02 -0.07 0.07 -0.04 0.95 0.93 2k4vA16 ASP 115 H 0.03 0.18 0.14 -0.55 8.40 8.20 2k4vA16 ASP 115 HA 0.02 0.19 0.77 -0.75 4.63 4.86 2k4vA16 ASP 115 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 2k4vA16 ASP 115 HB3 0.03 0.12 -0.13 -0.04 2.70 2.68 2k4vA16 LEU 116 H 0.02 0.13 -0.02 -0.55 8.37 7.95 2k4vA16 LEU 116 HA 0.02 0.13 0.34 -0.75 4.35 4.09 2k4vA16 LEU 116 HB2 0.01 0.08 0.06 -0.04 1.64 1.75 2k4vA16 LEU 116 HB3 0.02 0.01 0.11 -0.04 1.64 1.74 2k4vA16 LEU 116 HG 0.01 -0.11 0.03 -0.04 1.64 1.53 2k4vA16 LEU 116 HD13 0.01 0.04 -0.16 -0.04 0.93 0.78 2k4vA16 LEU 116 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2k4vA16 GLU 117 H 0.01 0.07 -0.19 -0.55 8.60 7.95 2k4vA16 GLU 117 HA 0.01 0.16 0.63 -0.75 4.29 4.34 2k4vA16 GLU 117 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 2k4vA16 GLU 117 HB3 0.01 0.01 -0.00 -0.04 1.99 1.96 2k4vA16 GLU 117 HG2 0.01 0.08 -0.09 -0.04 2.34 2.29 2k4vA16 GLU 117 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 2k4vA16 ARG 118 H 0.02 -0.04 -0.35 -0.55 8.46 7.52 2k4vA16 ARG 118 HA 0.01 0.11 0.30 -0.75 4.34 4.01 2k4vA16 ARG 118 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2k4vA16 ARG 118 HB3 0.02 0.09 0.07 -0.04 1.80 1.93 2k4vA16 ARG 118 HG2 0.01 0.04 -0.07 -0.04 1.67 1.60 2k4vA16 ARG 118 HG3 0.01 -0.00 0.02 -0.04 1.67 1.65 2k4vA16 ARG 118 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2k4vA16 ARG 118 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2k4vA16 ILE 119 H 0.02 0.30 -0.35 -0.55 8.25 7.66 2k4vA16 ILE 119 HA 0.01 0.07 0.54 -0.75 4.18 4.05 2k4vA16 ILE 119 HB 0.02 0.11 0.03 -0.04 1.89 2.00 2k4vA16 ILE 119 HG12 0.02 0.25 0.03 -0.04 1.49 1.75 2k4vA16 ILE 119 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.12 2k4vA16 ILE 119 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.86 2k4vA16 ILE 119 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2k4vA16 ILE 120 H 0.02 0.12 -0.54 -0.55 8.25 7.30 2k4vA16 ILE 120 HA 0.03 0.03 0.48 -0.75 4.18 3.96 2k4vA16 ILE 120 HB 0.02 0.14 0.28 -0.04 1.89 2.29 2k4vA16 ILE 120 HG12 0.02 -0.03 0.02 -0.04 1.49 1.45 2k4vA16 ILE 120 HG13 0.02 0.18 0.17 -0.04 1.21 1.53 2k4vA16 ILE 120 HG23 0.02 -0.03 0.00 -0.04 0.93 0.88 2k4vA16 ILE 120 HD13 0.01 -0.04 0.04 -0.04 0.88 0.85 2k4vA16 ARG 121 H 0.03 0.53 0.02 -0.55 8.46 8.48 2k4vA16 ARG 121 HA 0.03 0.10 0.66 -0.75 4.34 4.38 2k4vA16 ARG 121 HB2 0.01 0.00 0.13 -0.04 1.90 2.00 2k4vA16 ARG 121 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 2k4vA16 ARG 121 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 2k4vA16 ARG 121 HG3 0.01 0.22 -0.33 -0.04 1.67 1.53 2k4vA16 ARG 121 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 2k4vA16 ARG 121 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2k4vA16 HIS 122 H 0.12 0.15 -0.07 -0.55 8.41 8.07 2k4vA16 HIS 122 HA -0.00 0.03 0.46 -0.75 4.63 4.36 2k4vA16 HIS 122 HB2 -0.00 -0.00 0.06 -0.04 3.26 3.28 2k4vA16 HIS 122 HB3 -0.00 -0.02 0.08 -0.04 3.20 3.21 2k4vA16 HIS 122 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 2k4vA16 HIS 122 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.60 2k4vA16 GLU 123 H -0.28 0.12 0.23 -0.55 8.60 8.13 2k4vA16 GLU 123 HA -0.14 0.06 0.62 -0.75 4.29 4.07 2k4vA16 GLU 123 HB2 -0.09 0.09 0.10 -0.04 2.09 2.14 2k4vA16 GLU 123 HB3 -0.15 -0.00 0.12 -0.04 1.99 1.92 2k4vA16 GLU 123 HG2 -0.06 0.02 -0.02 -0.04 2.34 2.24 2k4vA16 GLU 123 HG3 -0.09 0.03 -0.18 -0.04 2.34 2.06 2k4vA16 GLY 124 H -0.11 0.03 0.10 -0.55 8.43 7.91 2k4vA16 GLY 124 HA2 -0.10 0.13 0.51 -0.51 4.01 4.04 2k4vA16 GLY 124 HA3 -0.07 0.05 0.27 -0.51 4.01 3.75 2k4vA16 SER 125 H -0.04 0.07 0.09 -0.55 8.46 8.03 2k4vA16 SER 125 HA -0.02 0.18 0.48 -0.75 4.49 4.37 2k4vA16 SER 125 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 2k4vA16 SER 125 HB3 -0.01 0.13 -0.19 -0.04 3.93 3.83