============================================================================= 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 -12.407 11.038 -7.075 -99.200 -91.000 PHE 5 1.000 -0.356 9.744 -3.346 -99.200 -91.000 HIS 9 0.900 -6.742 6.522 2.450 -99.200 -91.000 HIS 11 0.900 -11.199 4.837 -1.727 -99.200 -91.000 HIS 26 0.900 -11.734 1.613 2.439 -99.200 -91.000 TYR 29 0.840 0.984 5.142 1.841 -99.200 -91.000 TYR 40 0.840 6.606 -3.293 10.440 -99.200 -91.000 HIS 42 0.900 -0.429 -3.393 8.871 -99.200 -91.000 PHE 43 1.000 3.122 -1.559 2.465 -99.200 -91.000 PHE 54 1.000 -10.467 -5.815 -1.224 -99.200 -91.000 PHE 58 1.000 0.612 -5.639 0.700 -99.200 -91.000 PHE 66 1.000 10.948 2.422 -0.555 -99.200 -91.000 PHE 68 1.000 3.551 1.020 -2.171 -99.200 -91.000 HIS 79 0.900 -8.817 -9.998 -3.341 -99.200 -91.000 HIS 82 0.900 -12.553 -8.857 -16.154 -99.200 -91.000 PHE 85 1.000 -13.625 1.390 -16.678 -99.200 -91.000 HIS 92 0.900 -0.685 4.249 -11.559 -99.200 -91.000 TYR 95 0.840 6.292 2.547 -7.652 -99.200 -91.000 PHE 99 1.000 10.957 4.739 -4.993 -99.200 -91.000 HIS 107 0.900 16.200 11.156 6.104 -99.200 -91.000 HIS 109 0.900 14.018 14.558 12.088 -99.200 -91.000 HIS 122 0.900 -2.958 24.495 -9.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4vA5 GLN 1 HA 0.02 -0.01 0.14 -0.75 4.36 3.77 2k4vA5 GLN 1 HB2 -0.06 0.00 0.11 -0.04 2.15 2.16 2k4vA5 GLN 1 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.02 2k4vA5 GLN 1 HG2 -0.03 0.01 0.03 -0.04 2.40 2.36 2k4vA5 GLN 1 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 2k4vA5 GLN 1 HE21 -0.06 -0.03 0.02 -0.04 6.97 6.86 2k4vA5 GLN 1 HE22 -0.08 0.04 0.03 -0.04 7.69 7.64 2k4vA5 GLY 2 H 0.05 0.11 0.04 -0.55 8.43 8.08 2k4vA5 GLY 2 HA2 0.07 0.09 0.70 -0.51 4.01 4.35 2k4vA5 GLY 2 HA3 0.09 -0.03 0.30 -0.51 4.01 3.86 2k4vA5 HIS 3 H 0.14 0.22 0.17 -0.55 8.41 8.40 2k4vA5 HIS 3 HA 0.04 0.07 0.22 -0.75 4.63 4.21 2k4vA5 HIS 3 HB2 -0.01 0.07 0.08 -0.04 3.26 3.36 2k4vA5 HIS 3 HB3 -0.02 -0.03 0.06 -0.04 3.20 3.17 2k4vA5 HIS 3 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 2k4vA5 HIS 3 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2k4vA5 MET 4 H 0.14 0.15 -0.09 -0.55 8.47 8.13 2k4vA5 MET 4 HA 0.06 0.21 0.77 -0.75 4.52 4.81 2k4vA5 MET 4 HB2 0.23 -0.05 0.14 -0.04 2.15 2.42 2k4vA5 MET 4 HB3 0.17 0.02 -0.01 -0.04 2.03 2.17 2k4vA5 MET 4 HG2 -0.02 0.09 -0.04 -0.04 2.63 2.62 2k4vA5 MET 4 HG3 -0.01 -0.06 -0.27 -0.04 2.56 2.18 2k4vA5 MET 4 HE3 0.11 0.00 -0.06 -0.04 2.10 2.11 2k4vA5 PHE 5 H 0.19 0.33 -0.05 -0.55 8.34 8.26 2k4vA5 PHE 5 HA 0.08 0.13 0.87 -0.75 4.62 4.95 2k4vA5 PHE 5 HB2 0.11 -0.05 0.04 -0.04 3.15 3.20 2k4vA5 PHE 5 HB3 0.08 0.07 0.10 -0.04 3.06 3.27 2k4vA5 PHE 5 HD2 0.14 0.03 0.01 -0.04 7.28 7.42 2k4vA5 PHE 5 HE2 0.19 -0.04 -0.11 -0.04 7.38 7.38 2k4vA5 PHE 5 HZ 0.14 -0.08 -0.22 -0.04 7.32 7.11 2k4vA5 GLU 6 H -0.07 0.64 0.26 -0.55 8.60 8.88 2k4vA5 GLU 6 HA -0.32 0.15 0.67 -0.75 4.29 4.03 2k4vA5 GLU 6 HB2 -0.08 0.04 0.04 -0.04 2.09 2.05 2k4vA5 GLU 6 HB3 -0.04 0.02 -0.16 -0.04 1.99 1.78 2k4vA5 GLU 6 HG2 0.13 0.16 -0.03 -0.04 2.34 2.56 2k4vA5 GLU 6 HG3 0.02 -0.08 -0.19 -0.04 2.34 2.04 2k4vA5 PRO 7 HA -0.00 -0.03 0.51 -0.51 4.44 4.41 2k4vA5 PRO 7 HB2 -0.04 0.07 0.11 -0.04 2.28 2.38 2k4vA5 PRO 7 HB3 -0.03 0.00 0.13 -0.04 2.02 2.07 2k4vA5 PRO 7 HG2 -0.07 0.05 0.16 -0.04 2.03 2.12 2k4vA5 PRO 7 HG3 -0.07 0.04 0.11 -0.04 2.03 2.07 2k4vA5 PRO 7 HD2 -0.14 0.12 0.23 -0.04 3.68 3.85 2k4vA5 PRO 7 HD3 -0.21 0.12 0.12 -0.04 3.65 3.64 2k4vA5 GLY 8 H -0.04 0.12 0.23 -0.55 8.43 8.20 2k4vA5 GLY 8 HA2 -0.47 0.09 0.43 -0.51 4.01 3.55 2k4vA5 GLY 8 HA3 -0.23 0.18 0.80 -0.51 4.01 4.25 2k4vA5 HIS 9 H -0.18 0.49 -0.04 -0.55 8.41 8.13 2k4vA5 HIS 9 HA -0.21 0.23 1.05 -0.75 4.63 4.95 2k4vA5 HIS 9 HB2 -0.15 0.03 -0.22 -0.04 3.26 2.88 2k4vA5 HIS 9 HB3 -0.10 -0.06 -0.11 -0.04 3.20 2.89 2k4vA5 HIS 9 HD2 -0.02 -0.03 -0.23 -0.04 6.97 6.64 2k4vA5 HIS 9 HE1 -0.02 -0.05 -0.16 -0.04 7.75 7.48 2k4vA5 LEU 10 H 0.14 0.47 0.36 -0.55 8.37 8.80 2k4vA5 LEU 10 HA 0.20 0.16 0.98 -0.75 4.35 4.94 2k4vA5 LEU 10 HB2 0.46 -0.04 0.10 -0.04 1.64 2.12 2k4vA5 LEU 10 HB3 0.30 -0.03 0.15 -0.04 1.64 2.02 2k4vA5 LEU 10 HG 0.17 0.00 -0.28 -0.04 1.64 1.48 2k4vA5 LEU 10 HD13 0.16 0.02 0.05 -0.04 0.93 1.12 2k4vA5 LEU 10 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.91 2k4vA5 HIS 11 H 0.13 0.59 0.28 -0.55 8.41 8.86 2k4vA5 HIS 11 HA 0.07 0.24 0.89 -0.75 4.63 5.07 2k4vA5 HIS 11 HB2 0.09 0.01 0.02 -0.04 3.26 3.34 2k4vA5 HIS 11 HB3 0.11 -0.07 0.20 -0.04 3.20 3.40 2k4vA5 HIS 11 HD2 0.16 -0.01 -0.05 -0.04 6.97 7.02 2k4vA5 HIS 11 HE1 0.24 -0.04 -0.13 -0.04 7.75 7.77 2k4vA5 LEU 12 H 0.30 0.55 0.20 -0.55 8.37 8.87 2k4vA5 LEU 12 HA 0.08 0.11 0.83 -0.75 4.35 4.61 2k4vA5 LEU 12 HB2 0.15 -0.05 0.15 -0.04 1.64 1.85 2k4vA5 LEU 12 HB3 0.07 0.05 -0.04 -0.04 1.64 1.68 2k4vA5 LEU 12 HG 0.14 -0.05 -0.09 -0.04 1.64 1.60 2k4vA5 LEU 12 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 2k4vA5 LEU 12 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 2k4vA5 VAL 13 H -0.01 0.21 0.23 -0.55 8.24 8.13 2k4vA5 VAL 13 HA 0.01 0.48 0.78 -0.75 4.13 4.64 2k4vA5 VAL 13 HB -0.06 0.08 0.13 -0.04 2.12 2.22 2k4vA5 VAL 13 HG13 -0.41 -0.02 -0.10 -0.04 0.97 0.40 2k4vA5 VAL 13 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.77 2k4vA5 SER 14 H 0.02 0.31 0.23 -0.55 8.46 8.48 2k4vA5 SER 14 HA -0.01 0.15 0.34 -0.75 4.49 4.22 2k4vA5 SER 14 HB2 0.07 0.01 0.01 -0.04 3.95 4.00 2k4vA5 SER 14 HB3 0.18 0.05 0.03 -0.04 3.93 4.14 2k4vA5 LEU 15 H 0.08 0.14 0.10 -0.55 8.37 8.14 2k4vA5 LEU 15 HA -0.03 0.05 0.30 -0.75 4.35 3.92 2k4vA5 LEU 15 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 2k4vA5 LEU 15 HB3 -0.00 0.00 0.13 -0.04 1.64 1.73 2k4vA5 LEU 15 HG 0.33 -0.05 0.12 -0.04 1.64 2.01 2k4vA5 LEU 15 HD13 0.15 0.00 -0.04 -0.04 0.93 1.00 2k4vA5 LEU 15 HD23 0.08 0.01 0.06 -0.04 0.89 1.00 2k4vA5 PRO 16 HA 0.01 -0.01 0.22 -0.51 4.44 4.16 2k4vA5 PRO 16 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2k4vA5 PRO 16 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2k4vA5 PRO 16 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2k4vA5 PRO 16 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2k4vA5 PRO 16 HD2 -0.02 0.08 0.17 -0.04 3.68 3.86 2k4vA5 PRO 16 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 2k4vA5 GLY 17 H -0.01 -0.07 0.18 -0.55 8.43 7.99 2k4vA5 GLY 17 HA2 -0.01 0.09 0.32 -0.51 4.01 3.90 2k4vA5 GLY 17 HA3 -0.03 0.19 0.58 -0.51 4.01 4.23 2k4vA5 LEU 18 H -0.03 -0.01 0.08 -0.55 8.37 7.87 2k4vA5 LEU 18 HA -0.02 -0.05 0.35 -0.75 4.35 3.88 2k4vA5 LEU 18 HB2 -0.02 0.24 0.24 -0.04 1.64 2.06 2k4vA5 LEU 18 HB3 -0.02 0.05 0.03 -0.04 1.64 1.66 2k4vA5 LEU 18 HG -0.00 -0.09 -0.24 -0.04 1.64 1.26 2k4vA5 LEU 18 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 2k4vA5 LEU 18 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2k4vA5 ASP 19 H -0.06 0.61 -0.41 -0.55 8.40 7.99 2k4vA5 ASP 19 HA -0.08 0.10 0.33 -0.75 4.63 4.23 2k4vA5 ASP 19 HB2 -0.06 0.05 0.11 -0.04 2.71 2.76 2k4vA5 ASP 19 HB3 -0.09 -0.00 -0.00 -0.04 2.70 2.57 2k4vA5 GLN 20 H -0.17 -0.02 -0.45 -0.55 8.47 7.28 2k4vA5 GLN 20 HA -0.52 0.14 0.56 -0.75 4.36 3.78 2k4vA5 GLN 20 HB2 -0.35 0.07 -0.13 -0.04 2.15 1.70 2k4vA5 GLN 20 HB3 -1.63 0.03 0.04 -0.04 2.02 0.43 2k4vA5 GLN 20 HG2 -0.25 0.05 -0.04 -0.04 2.40 2.12 2k4vA5 GLN 20 HG3 -0.33 -0.02 -0.10 -0.04 2.39 1.90 2k4vA5 GLN 20 HE21 -0.03 0.23 -0.22 -0.04 6.97 6.91 2k4vA5 GLN 20 HE22 -0.04 0.13 -0.38 -0.04 7.69 7.36 2k4vA5 GLN 21 H -0.14 0.00 -0.59 -0.55 8.47 7.20 2k4vA5 GLN 21 HA -0.04 0.07 0.36 -0.75 4.36 4.00 2k4vA5 GLN 21 HB2 -0.00 0.32 0.53 -0.04 2.15 2.96 2k4vA5 GLN 21 HB3 0.03 -0.09 -0.02 -0.04 2.02 1.90 2k4vA5 GLN 21 HG2 0.02 0.01 0.04 -0.04 2.40 2.42 2k4vA5 GLN 21 HG3 -0.01 0.06 -0.09 -0.04 2.39 2.30 2k4vA5 GLN 21 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.03 2k4vA5 GLN 21 HE22 0.16 0.10 -0.22 -0.04 7.69 7.68 2k4vA5 ASP 22 H -0.00 0.16 0.10 -0.55 8.40 8.11 2k4vA5 ASP 22 HA 0.02 0.26 0.55 -0.75 4.63 4.71 2k4vA5 ASP 22 HB2 0.00 -0.03 0.16 -0.04 2.71 2.80 2k4vA5 ASP 22 HB3 0.02 -0.09 0.22 -0.04 2.70 2.82 2k4vA5 ILE 23 H 0.04 0.42 -0.11 -0.55 8.25 8.06 2k4vA5 ILE 23 HA 0.02 0.10 0.80 -0.75 4.18 4.34 2k4vA5 ILE 23 HB 0.00 0.07 -0.07 -0.04 1.89 1.85 2k4vA5 ILE 23 HG12 0.06 0.01 -0.11 -0.04 1.49 1.41 2k4vA5 ILE 23 HG13 0.06 -0.02 -0.00 -0.04 1.21 1.21 2k4vA5 ILE 23 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2k4vA5 ILE 23 HD13 0.03 0.03 -0.34 -0.04 0.88 0.55 2k4vA5 ASN 24 H 0.09 0.64 0.24 -0.55 8.53 8.95 2k4vA5 ASN 24 HA 0.15 0.33 0.95 -0.75 4.76 5.44 2k4vA5 ASN 24 HB2 0.13 -0.11 0.13 -0.04 2.88 2.99 2k4vA5 ASN 24 HB3 0.26 0.00 0.03 -0.04 2.79 3.04 2k4vA5 ASN 24 HD21 0.08 0.15 -0.40 -0.04 7.03 6.81 2k4vA5 ASN 24 HD22 0.06 -0.12 -0.29 -0.04 7.74 7.35 2k4vA5 ILE 25 H 0.33 0.57 0.26 -0.55 8.25 8.85 2k4vA5 ILE 25 HA 0.16 0.23 0.81 -0.75 4.18 4.62 2k4vA5 ILE 25 HB 0.21 -0.09 0.07 -0.04 1.89 2.03 2k4vA5 ILE 25 HG12 0.30 0.10 -0.30 -0.04 1.49 1.55 2k4vA5 ILE 25 HG13 0.14 -0.05 -0.36 -0.04 1.21 0.89 2k4vA5 ILE 25 HG23 0.30 -0.01 -0.19 -0.04 0.93 0.99 2k4vA5 ILE 25 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.72 2k4vA5 HIS 26 H -0.06 0.32 0.37 -0.55 8.41 8.50 2k4vA5 HIS 26 HA 0.04 0.16 0.93 -0.75 4.63 5.01 2k4vA5 HIS 26 HB2 -0.02 -0.08 0.20 -0.04 3.26 3.33 2k4vA5 HIS 26 HB3 0.06 0.02 0.02 -0.04 3.20 3.25 2k4vA5 HIS 26 HD2 -0.49 -0.02 -0.24 -0.04 6.97 6.18 2k4vA5 HIS 26 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 2k4vA5 ILE 27 H 0.12 0.67 0.31 -0.55 8.25 8.80 2k4vA5 ILE 27 HA 0.18 0.54 1.06 -0.75 4.18 5.20 2k4vA5 ILE 27 HB 0.25 -0.07 0.19 -0.04 1.89 2.22 2k4vA5 ILE 27 HG12 0.22 0.08 -0.09 -0.04 1.49 1.66 2k4vA5 ILE 27 HG13 0.20 -0.04 -0.22 -0.04 1.21 1.11 2k4vA5 ILE 27 HG23 0.43 -0.02 -0.11 -0.04 0.93 1.19 2k4vA5 ILE 27 HD13 0.20 -0.01 -0.10 -0.04 0.88 0.93 2k4vA5 ARG 28 H 0.11 0.44 0.28 -0.55 8.46 8.75 2k4vA5 ARG 28 HA 0.01 0.24 1.05 -0.75 4.34 4.88 2k4vA5 ARG 28 HB2 0.05 0.01 -0.01 -0.04 1.90 1.91 2k4vA5 ARG 28 HB3 0.00 -0.09 0.19 -0.04 1.80 1.87 2k4vA5 ARG 28 HG2 -0.07 -0.02 -0.22 -0.04 1.67 1.32 2k4vA5 ARG 28 HG3 -0.08 0.12 0.00 -0.04 1.67 1.66 2k4vA5 ARG 28 HD2 -0.06 0.00 -0.06 -0.04 3.22 3.07 2k4vA5 ARG 28 HD3 -0.06 -0.00 -0.04 -0.04 3.22 3.08 2k4vA5 TYR 29 H -0.40 0.49 0.21 -0.55 8.29 8.03 2k4vA5 TYR 29 HA -0.34 0.38 1.07 -0.75 4.56 4.91 2k4vA5 TYR 29 HB2 -0.28 -0.04 -0.06 -0.04 3.06 2.65 2k4vA5 TYR 29 HB3 0.13 -0.02 -0.07 -0.04 2.98 2.98 2k4vA5 TYR 29 HD2 0.06 0.00 -0.11 -0.04 7.15 7.06 2k4vA5 TYR 29 HE2 0.16 -0.02 -0.07 -0.04 6.85 6.88 2k4vA5 GLU 30 H -0.30 0.58 0.27 -0.55 8.60 8.60 2k4vA5 GLU 30 HA -0.14 0.16 0.88 -0.75 4.29 4.43 2k4vA5 GLU 30 HB2 -0.10 -0.08 0.13 -0.04 2.09 2.00 2k4vA5 GLU 30 HB3 -0.12 0.06 -0.03 -0.04 1.99 1.87 2k4vA5 GLU 30 HG2 -0.11 0.07 -0.17 -0.04 2.34 2.10 2k4vA5 GLU 30 HG3 -0.08 0.02 -0.31 -0.04 2.34 1.92 2k4vA5 VAL 31 H -0.13 0.17 0.13 -0.55 8.24 7.87 2k4vA5 VAL 31 HA -0.28 0.21 0.95 -0.75 4.13 4.26 2k4vA5 VAL 31 HB -0.11 -0.06 0.05 -0.04 2.12 1.97 2k4vA5 VAL 31 HG13 -0.07 0.03 0.07 -0.04 0.97 0.96 2k4vA5 VAL 31 HG23 -0.10 0.02 -0.04 -0.04 0.95 0.79 2k4vA5 ARG 32 H -0.48 0.60 0.42 -0.55 8.46 8.44 2k4vA5 ARG 32 HA -0.16 0.14 0.66 -0.75 4.34 4.24 2k4vA5 ARG 32 HB2 -0.27 0.05 -0.23 -0.04 1.90 1.41 2k4vA5 ARG 32 HB3 -0.60 -0.05 -0.07 -0.04 1.80 1.04 2k4vA5 ARG 32 HG2 -0.08 -0.00 0.10 -0.04 1.67 1.65 2k4vA5 ARG 32 HG3 -0.09 -0.00 -0.03 -0.04 1.67 1.51 2k4vA5 ARG 32 HD2 0.15 -0.06 -0.16 -0.04 3.22 3.11 2k4vA5 ARG 32 HD3 0.08 0.08 -0.23 -0.04 3.22 3.11 2k4vA5 GLN 33 H -0.03 0.17 0.13 -0.55 8.47 8.19 2k4vA5 GLN 33 HA 0.08 0.21 1.00 -0.75 4.36 4.89 2k4vA5 GLN 33 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 2k4vA5 GLN 33 HB3 0.03 0.10 -0.02 -0.04 2.02 2.08 2k4vA5 GLN 33 HG2 -0.03 -0.05 -0.04 -0.04 2.40 2.24 2k4vA5 GLN 33 HG3 -0.01 0.02 -0.04 -0.04 2.39 2.32 2k4vA5 GLN 33 HE21 -0.07 -0.15 -0.53 -0.04 6.97 6.18 2k4vA5 GLN 33 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.54 2k4vA5 ASN 34 H 0.26 0.36 0.20 -0.55 8.53 8.81 2k4vA5 ASN 34 HA 0.07 0.18 0.80 -0.75 4.76 5.05 2k4vA5 ASN 34 HB2 -0.10 -0.07 0.09 -0.04 2.88 2.76 2k4vA5 ASN 34 HB3 -0.18 0.09 -0.03 -0.04 2.79 2.63 2k4vA5 ASN 34 HD21 -0.10 0.05 -0.07 -0.04 7.03 6.87 2k4vA5 ASN 34 HD22 -0.22 0.09 -0.04 -0.04 7.74 7.52 2k4vA5 ALA 35 H 0.00 0.18 0.13 -0.55 8.40 8.17 2k4vA5 ALA 35 HA 0.01 0.15 0.45 -0.75 4.34 4.20 2k4vA5 ALA 35 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2k4vA5 GLU 36 H -0.02 -0.02 -0.23 -0.55 8.60 7.79 2k4vA5 GLU 36 HA -0.01 0.13 0.37 -0.75 4.29 4.03 2k4vA5 GLU 36 HB2 -0.04 0.02 0.06 -0.04 2.09 2.10 2k4vA5 GLU 36 HB3 -0.06 -0.09 0.07 -0.04 1.99 1.87 2k4vA5 GLU 36 HG2 -0.04 0.00 -0.04 -0.04 2.34 2.23 2k4vA5 GLU 36 HG3 -0.02 0.02 -0.22 -0.04 2.34 2.07 2k4vA5 SER 37 H 0.00 0.04 -0.18 -0.55 8.46 7.77 2k4vA5 SER 37 HA 0.02 0.22 0.68 -0.75 4.49 4.65 2k4vA5 SER 37 HB2 0.02 -0.02 -0.08 -0.04 3.95 3.83 2k4vA5 SER 37 HB3 0.04 0.01 -0.04 -0.04 3.93 3.90 2k4vA5 GLY 38 H 0.03 0.12 -0.28 -0.55 8.43 7.76 2k4vA5 GLY 38 HA2 0.03 0.08 0.37 -0.51 4.01 3.99 2k4vA5 GLY 38 HA3 0.04 0.05 0.68 -0.51 4.01 4.27 2k4vA5 ALA 39 H 0.04 0.20 0.25 -0.55 8.40 8.34 2k4vA5 ALA 39 HA 0.04 0.14 0.81 -0.75 4.34 4.57 2k4vA5 ALA 39 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2k4vA5 TYR 40 H -0.04 0.68 0.42 -0.55 8.29 8.80 2k4vA5 TYR 40 HA -0.04 -0.15 0.42 -0.75 4.56 4.04 2k4vA5 TYR 40 HB2 0.00 0.11 0.10 -0.04 3.06 3.23 2k4vA5 TYR 40 HB3 -0.00 -0.03 -0.09 -0.04 2.98 2.82 2k4vA5 TYR 40 HD2 -0.01 0.01 -0.21 -0.04 7.15 6.90 2k4vA5 TYR 40 HE2 -0.00 0.00 -0.34 -0.04 6.85 6.47 2k4vA5 VAL 41 H 0.05 0.59 0.26 -0.55 8.24 8.59 2k4vA5 VAL 41 HA -0.46 0.30 0.93 -0.75 4.13 4.14 2k4vA5 VAL 41 HB -0.52 -0.02 0.01 -0.04 2.12 1.55 2k4vA5 VAL 41 HG13 -0.69 0.01 -0.29 -0.04 0.97 -0.04 2k4vA5 VAL 41 HG23 -0.22 -0.02 -0.21 -0.04 0.95 0.45 2k4vA5 HIS 42 H -0.39 0.66 0.30 -0.55 8.41 8.43 2k4vA5 HIS 42 HA -0.11 0.07 0.93 -0.75 4.63 4.78 2k4vA5 HIS 42 HB2 0.01 -0.03 0.03 -0.04 3.26 3.23 2k4vA5 HIS 42 HB3 -0.21 0.05 0.16 -0.04 3.20 3.15 2k4vA5 HIS 42 HD2 -0.09 -0.01 -0.14 -0.04 6.97 6.69 2k4vA5 HIS 42 HE1 0.03 -0.00 -0.13 -0.04 7.75 7.60 2k4vA5 PHE 43 H -0.42 0.46 0.30 -0.55 8.34 8.12 2k4vA5 PHE 43 HA -0.30 0.35 1.04 -0.75 4.62 4.95 2k4vA5 PHE 43 HB2 -1.48 0.03 0.19 -0.04 3.15 1.85 2k4vA5 PHE 43 HB3 -0.58 -0.00 -0.01 -0.04 3.06 2.43 2k4vA5 PHE 43 HD2 -0.12 0.09 -0.08 -0.04 7.28 7.13 2k4vA5 PHE 43 HE2 -0.32 -0.04 -0.05 -0.04 7.38 6.92 2k4vA5 PHE 43 HZ -0.23 -0.02 -0.03 -0.04 7.32 7.00 2k4vA5 ASP 44 H -0.13 0.53 0.39 -0.55 8.40 8.65 2k4vA5 ASP 44 HA -0.10 0.15 1.05 -0.75 4.63 4.98 2k4vA5 ASP 44 HB2 -0.01 -0.06 0.19 -0.04 2.71 2.79 2k4vA5 ASP 44 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 2k4vA5 MET 45 H 0.01 0.72 0.40 -0.55 8.47 9.05 2k4vA5 MET 45 HA 0.07 0.39 0.63 -0.75 4.52 4.85 2k4vA5 MET 45 HB2 0.21 -0.05 0.01 -0.04 2.15 2.27 2k4vA5 MET 45 HB3 0.26 -0.02 -0.05 -0.04 2.03 2.17 2k4vA5 MET 45 HG2 0.21 0.12 -0.05 -0.04 2.63 2.87 2k4vA5 MET 45 HG3 0.29 -0.07 -0.33 -0.04 2.56 2.41 2k4vA5 MET 45 HE3 0.30 0.01 -0.12 -0.04 2.10 2.26 2k4vA5 ASP 46 H -0.18 0.07 0.32 -0.55 8.40 8.06 2k4vA5 ASP 46 HA -1.21 0.15 0.50 -0.75 4.63 3.32 2k4vA5 ASP 46 HB2 -0.30 0.10 0.29 -0.04 2.71 2.76 2k4vA5 ASP 46 HB3 -0.24 0.07 0.07 -0.04 2.70 2.56 2k4vA5 GLY 47 H -0.54 0.52 0.32 -0.55 8.43 8.18 2k4vA5 GLY 47 HA2 -0.24 -0.04 0.39 -0.51 4.01 3.61 2k4vA5 GLY 47 HA3 -0.22 0.30 0.86 -0.51 4.01 4.44 2k4vA5 GLU 48 H 0.15 0.54 0.34 -0.55 8.60 9.10 2k4vA5 GLU 48 HA 0.23 0.18 0.52 -0.75 4.29 4.47 2k4vA5 GLU 48 HB2 0.08 -0.01 -0.45 -0.04 2.09 1.67 2k4vA5 GLU 48 HB3 0.08 0.03 -0.19 -0.04 1.99 1.86 2k4vA5 GLU 48 HG2 0.09 -0.04 -0.04 -0.04 2.34 2.31 2k4vA5 GLU 48 HG3 0.07 0.10 -0.24 -0.04 2.34 2.22 2k4vA5 ILE 49 H 0.05 0.14 -0.29 -0.55 8.25 7.60 2k4vA5 ILE 49 HA -0.03 -0.06 0.70 -0.75 4.18 4.03 2k4vA5 ILE 49 HB -0.24 0.11 -0.05 -0.04 1.89 1.67 2k4vA5 ILE 49 HG12 -0.23 -0.12 -0.04 -0.04 1.49 1.05 2k4vA5 ILE 49 HG13 -0.60 0.06 -0.45 -0.04 1.21 0.18 2k4vA5 ILE 49 HG23 -0.09 -0.01 -0.33 -0.04 0.93 0.46 2k4vA5 ILE 49 HD13 -0.88 -0.00 -0.17 -0.04 0.88 -0.22 2k4vA5 ASP 50 H 0.01 0.25 -0.38 -0.55 8.40 7.73 2k4vA5 ASP 50 HA 0.01 -0.39 0.38 -0.75 4.63 3.87 2k4vA5 ASP 50 HB2 0.02 0.02 -0.04 -0.04 2.71 2.67 2k4vA5 ASP 50 HB3 0.01 0.30 0.02 -0.04 2.70 2.99 2k4vA5 GLY 51 H 0.02 0.13 -0.10 -0.55 8.43 7.94 2k4vA5 GLY 51 HA2 0.03 -0.03 0.33 -0.51 4.01 3.83 2k4vA5 GLY 51 HA3 0.02 0.16 0.57 -0.51 4.01 4.24 2k4vA5 LYS 52 H 0.03 0.43 -0.70 -0.55 8.42 7.63 2k4vA5 LYS 52 HA 0.05 0.07 0.41 -0.75 4.32 4.09 2k4vA5 LYS 52 HB2 0.03 0.24 0.22 -0.04 1.87 2.32 2k4vA5 LYS 52 HB3 0.06 0.03 0.06 -0.04 1.79 1.90 2k4vA5 LYS 52 HG2 0.03 -0.06 0.05 -0.04 1.46 1.45 2k4vA5 LYS 52 HG3 0.03 -0.00 0.06 -0.04 1.46 1.51 2k4vA5 LYS 52 HD2 0.03 -0.00 0.06 -0.04 1.69 1.73 2k4vA5 LYS 52 HD3 0.02 -0.09 0.06 -0.04 1.68 1.63 2k4vA5 LYS 52 HE2 0.02 0.22 0.16 -0.04 2.99 3.34 2k4vA5 LYS 52 HE3 0.01 -0.06 0.08 -0.04 2.99 2.98 2k4vA5 PRO 53 HA 0.14 0.21 0.81 -0.51 4.44 5.08 2k4vA5 PRO 53 HB2 0.06 -0.04 0.07 -0.04 2.28 2.33 2k4vA5 PRO 53 HB3 0.04 0.07 0.21 -0.04 2.02 2.30 2k4vA5 PRO 53 HG2 0.04 -0.02 0.14 -0.04 2.03 2.15 2k4vA5 PRO 53 HG3 0.05 0.03 0.16 -0.04 2.03 2.23 2k4vA5 PRO 53 HD2 0.06 0.04 0.28 -0.04 3.68 4.01 2k4vA5 PRO 53 HD3 0.05 0.38 0.47 -0.04 3.65 4.51 2k4vA5 PHE 54 H 0.12 0.42 0.24 -0.55 8.34 8.56 2k4vA5 PHE 54 HA 0.03 0.12 0.64 -0.75 4.62 4.66 2k4vA5 PHE 54 HB2 -0.02 -0.02 0.01 -0.04 3.15 3.08 2k4vA5 PHE 54 HB3 -0.02 0.16 -0.32 -0.04 3.06 2.84 2k4vA5 PHE 54 HD2 -0.24 0.01 -0.31 -0.04 7.28 6.71 2k4vA5 PHE 54 HE2 -0.13 0.13 -0.25 -0.04 7.38 7.09 2k4vA5 PHE 54 HZ -0.07 -0.08 -0.22 -0.04 7.32 6.91 2k4vA5 SER 55 H 0.07 0.23 0.11 -0.55 8.46 8.32 2k4vA5 SER 55 HA -0.41 0.18 0.70 -0.75 4.49 4.21 2k4vA5 SER 55 HB2 -0.07 0.02 0.10 -0.04 3.95 3.96 2k4vA5 SER 55 HB3 -0.13 0.06 0.11 -0.04 3.93 3.92 2k4vA5 ASP 56 H -0.10 0.67 0.32 -0.55 8.40 8.75 2k4vA5 ASP 56 HA 0.13 0.14 0.76 -0.75 4.63 4.90 2k4vA5 ASP 56 HB2 0.27 -0.02 -0.02 -0.04 2.71 2.89 2k4vA5 ASP 56 HB3 0.26 -0.02 0.02 -0.04 2.70 2.92 2k4vA5 SER 57 H 0.17 0.24 0.16 -0.55 8.46 8.49 2k4vA5 SER 57 HA 0.04 0.11 0.57 -0.75 4.49 4.45 2k4vA5 SER 57 HB2 0.05 0.07 0.10 -0.04 3.95 4.13 2k4vA5 SER 57 HB3 0.05 0.03 0.15 -0.04 3.93 4.12 2k4vA5 PHE 58 H -0.22 0.51 0.28 -0.55 8.34 8.35 2k4vA5 PHE 58 HA 0.14 0.14 0.87 -0.75 4.62 5.01 2k4vA5 PHE 58 HB2 0.11 0.05 0.02 -0.04 3.15 3.29 2k4vA5 PHE 58 HB3 0.10 0.03 -0.10 -0.04 3.06 3.04 2k4vA5 PHE 58 HD2 0.09 0.01 -0.24 -0.04 7.28 7.09 2k4vA5 PHE 58 HE2 -0.23 -0.01 -0.11 -0.04 7.38 6.99 2k4vA5 PHE 58 HZ -0.11 0.03 -0.02 -0.04 7.32 7.18 2k4vA5 GLU 59 H 0.29 0.20 0.20 -0.55 8.60 8.74 2k4vA5 GLU 59 HA 0.31 0.20 1.06 -0.75 4.29 5.10 2k4vA5 GLU 59 HB2 0.15 -0.02 0.06 -0.04 2.09 2.24 2k4vA5 GLU 59 HB3 0.25 0.02 -0.02 -0.04 1.99 2.19 2k4vA5 GLU 59 HG2 0.25 0.00 -0.06 -0.04 2.34 2.49 2k4vA5 GLU 59 HG3 0.50 -0.02 -0.03 -0.04 2.34 2.75 2k4vA5 LEU 60 H 0.38 0.63 0.30 -0.55 8.37 9.13 2k4vA5 LEU 60 HA 0.21 0.17 0.74 -0.75 4.35 4.72 2k4vA5 LEU 60 HB2 0.53 -0.04 0.01 -0.04 1.64 2.10 2k4vA5 LEU 60 HB3 0.23 0.03 -0.24 -0.04 1.64 1.61 2k4vA5 LEU 60 HG 0.51 -0.06 -0.48 -0.04 1.64 1.56 2k4vA5 LEU 60 HD13 0.13 0.05 -0.12 -0.04 0.93 0.94 2k4vA5 LEU 60 HD23 0.17 0.05 -0.02 -0.04 0.89 1.04 2k4vA5 PRO 61 HA 0.15 0.11 0.64 -0.51 4.44 4.83 2k4vA5 PRO 61 HB2 0.07 -0.01 0.06 -0.04 2.28 2.36 2k4vA5 PRO 61 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 2k4vA5 PRO 61 HG2 0.08 -0.06 0.06 -0.04 2.03 2.07 2k4vA5 PRO 61 HG3 0.06 0.11 0.06 -0.04 2.03 2.22 2k4vA5 PRO 61 HD2 0.12 0.13 0.18 -0.04 3.68 4.07 2k4vA5 PRO 61 HD3 0.08 0.18 0.08 -0.04 3.65 3.95 2k4vA5 ARG 62 H 0.09 0.49 0.25 -0.55 8.46 8.73 2k4vA5 ARG 62 HA -0.10 0.03 0.25 -0.75 4.34 3.77 2k4vA5 ARG 62 HB2 0.02 0.04 -0.00 -0.04 1.90 1.92 2k4vA5 ARG 62 HB3 0.02 0.03 -0.14 -0.04 1.80 1.67 2k4vA5 ARG 62 HG2 0.06 0.14 0.18 -0.04 1.67 2.01 2k4vA5 ARG 62 HG3 0.07 -0.05 -0.01 -0.04 1.67 1.65 2k4vA5 ARG 62 HD2 0.06 0.01 0.02 -0.04 3.22 3.27 2k4vA5 ARG 62 HD3 0.05 -0.05 0.14 -0.04 3.22 3.32 2k4vA5 ASP 63 H 0.07 0.13 -0.33 -0.55 8.40 7.72 2k4vA5 ASP 63 HA 0.21 0.12 0.29 -0.75 4.63 4.49 2k4vA5 ASP 63 HB2 0.09 0.03 0.08 -0.04 2.71 2.87 2k4vA5 ASP 63 HB3 0.09 0.00 0.01 -0.04 2.70 2.76 2k4vA5 THR 64 H 0.08 0.45 -0.30 -0.55 8.28 7.97 2k4vA5 THR 64 HA 0.19 0.16 0.77 -0.75 4.39 4.76 2k4vA5 THR 64 HB 0.11 -0.02 0.12 -0.04 4.32 4.49 2k4vA5 THR 64 HG23 0.10 0.00 -0.15 -0.04 1.22 1.13 2k4vA5 ALA 65 H -0.06 0.24 -0.19 -0.55 8.40 7.83 2k4vA5 ALA 65 HA 0.21 0.07 0.33 -0.75 4.34 4.19 2k4vA5 ALA 65 HB3 -0.20 0.04 -0.11 -0.04 1.41 1.10 2k4vA5 PHE 66 H -0.28 0.22 -0.27 -0.55 8.34 7.47 2k4vA5 PHE 66 HA 0.53 0.08 0.36 -0.75 4.62 4.84 2k4vA5 PHE 66 HB2 0.36 0.07 -0.04 -0.04 3.15 3.49 2k4vA5 PHE 66 HB3 0.70 -0.01 0.08 -0.04 3.06 3.78 2k4vA5 PHE 66 HD2 0.07 0.02 -0.01 -0.04 7.28 7.31 2k4vA5 PHE 66 HE2 -0.12 -0.01 -0.02 -0.04 7.38 7.19 2k4vA5 PHE 66 HZ -0.11 0.00 -0.05 -0.04 7.32 7.12 2k4vA5 ASN 67 H 0.27 0.38 -0.67 -0.55 8.53 7.97 2k4vA5 ASN 67 HA 0.10 0.06 0.51 -0.75 4.76 4.68 2k4vA5 ASN 67 HB2 0.11 0.26 0.07 -0.04 2.88 3.28 2k4vA5 ASN 67 HB3 0.04 -0.06 0.13 -0.04 2.79 2.85 2k4vA5 ASN 67 HD21 0.09 0.05 0.07 -0.04 7.03 7.20 2k4vA5 ASN 67 HD22 0.12 0.01 0.04 -0.04 7.74 7.87 2k4vA5 PHE 68 H 0.48 0.33 -0.63 -0.55 8.34 7.96 2k4vA5 PHE 68 HA -0.13 0.04 0.22 -0.75 4.62 4.00 2k4vA5 PHE 68 HB2 -0.83 -0.04 0.01 -0.04 3.15 2.26 2k4vA5 PHE 68 HB3 -0.65 0.31 0.11 -0.04 3.06 2.78 2k4vA5 PHE 68 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.16 2k4vA5 PHE 68 HE2 0.21 -0.01 -0.09 -0.04 7.38 7.45 2k4vA5 PHE 68 HZ 0.08 -0.05 -0.14 -0.04 7.32 7.16 2k4vA5 ALA 69 H -0.48 0.18 -0.50 -0.55 8.40 7.05 2k4vA5 ALA 69 HA -0.76 0.12 0.33 -0.75 4.34 3.27 2k4vA5 ALA 69 HB3 -0.86 0.03 0.04 -0.04 1.41 0.57 2k4vA5 SER 70 H -0.36 0.10 -0.08 -0.55 8.46 7.58 2k4vA5 SER 70 HA -0.20 0.11 0.44 -0.75 4.49 4.08 2k4vA5 SER 70 HB2 -0.15 0.09 0.07 -0.04 3.95 3.91 2k4vA5 SER 70 HB3 -0.14 0.04 0.04 -0.04 3.93 3.83 2k4vA5 ASP 71 H -0.20 0.24 -0.31 -0.55 8.40 7.58 2k4vA5 ASP 71 HA -0.20 0.08 0.38 -0.75 4.63 4.14 2k4vA5 ASP 71 HB2 -0.19 0.11 0.02 -0.04 2.71 2.62 2k4vA5 ASP 71 HB3 -0.32 -0.04 0.04 -0.04 2.70 2.34 2k4vA5 ALA 72 H -0.17 0.57 -0.08 -0.55 8.40 8.18 2k4vA5 ALA 72 HA 0.02 0.01 0.35 -0.75 4.34 3.97 2k4vA5 ALA 72 HB3 0.19 0.02 0.05 -0.04 1.41 1.63 2k4vA5 THR 73 H -0.10 0.39 -0.34 -0.55 8.28 7.68 2k4vA5 THR 73 HA -0.02 0.03 0.41 -0.75 4.39 4.06 2k4vA5 THR 73 HB -0.10 0.08 0.11 -0.04 4.32 4.36 2k4vA5 THR 73 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 2k4vA5 ARG 74 H -0.10 0.43 -0.23 -0.55 8.46 8.00 2k4vA5 ARG 74 HA -0.07 -0.01 0.31 -0.75 4.34 3.81 2k4vA5 ARG 74 HB2 -0.10 0.12 0.18 -0.04 1.90 2.06 2k4vA5 ARG 74 HB3 -0.13 0.13 0.25 -0.04 1.80 2.01 2k4vA5 ARG 74 HG2 -0.08 0.00 -0.20 -0.04 1.67 1.35 2k4vA5 ARG 74 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.53 2k4vA5 ARG 74 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.05 2k4vA5 ARG 74 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.04 2k4vA5 VAL 75 H -0.09 0.60 -0.17 -0.55 8.24 8.03 2k4vA5 VAL 75 HA -0.02 0.04 0.30 -0.75 4.13 3.70 2k4vA5 VAL 75 HB -0.09 -0.03 0.01 -0.04 2.12 1.98 2k4vA5 VAL 75 HG13 -0.02 0.06 -0.03 -0.04 0.97 0.94 2k4vA5 VAL 75 HG23 0.14 -0.01 -0.09 -0.04 0.95 0.96 2k4vA5 ALA 76 H 0.02 0.34 -0.41 -0.55 8.40 7.81 2k4vA5 ALA 76 HA 0.06 0.03 0.24 -0.75 4.34 3.91 2k4vA5 ALA 76 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 2k4vA5 GLN 77 H -0.01 0.62 -0.14 -0.55 8.47 8.40 2k4vA5 GLN 77 HA -0.04 -0.07 0.33 -0.75 4.36 3.82 2k4vA5 GLN 77 HB2 -0.05 0.24 0.10 -0.04 2.15 2.40 2k4vA5 GLN 77 HB3 -0.06 -0.04 0.04 -0.04 2.02 1.92 2k4vA5 GLN 77 HG2 -0.05 -0.11 -0.01 -0.04 2.40 2.19 2k4vA5 GLN 77 HG3 -0.04 0.21 0.02 -0.04 2.39 2.54 2k4vA5 GLN 77 HE21 -0.04 -0.05 -0.06 -0.04 6.97 6.78 2k4vA5 GLN 77 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.53 2k4vA5 LYS 78 H -0.02 0.32 -0.62 -0.55 8.42 7.55 2k4vA5 LYS 78 HA -0.09 0.04 0.37 -0.75 4.32 3.88 2k4vA5 LYS 78 HB2 -0.12 0.21 0.08 -0.04 1.87 2.00 2k4vA5 LYS 78 HB3 -0.17 -0.04 0.08 -0.04 1.79 1.63 2k4vA5 LYS 78 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.32 2k4vA5 LYS 78 HG3 -0.08 -0.04 0.03 -0.04 1.46 1.33 2k4vA5 LYS 78 HD2 -0.06 -0.11 -0.14 -0.04 1.69 1.33 2k4vA5 LYS 78 HD3 -0.06 0.41 0.08 -0.04 1.68 2.07 2k4vA5 LYS 78 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.82 2k4vA5 LYS 78 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.83 2k4vA5 HIS 79 H 0.04 0.44 -0.52 -0.55 8.41 7.83 2k4vA5 HIS 79 HA -0.07 0.10 0.66 -0.75 4.63 4.57 2k4vA5 HIS 79 HB2 -0.28 0.13 -0.02 -0.04 3.26 3.06 2k4vA5 HIS 79 HB3 -0.20 -0.01 0.08 -0.04 3.20 3.02 2k4vA5 HIS 79 HD2 0.03 0.01 -0.05 -0.04 6.97 6.92 2k4vA5 HIS 79 HE1 0.08 -0.07 -0.21 -0.04 7.75 7.51 2k4vA5 GLY 80 H -0.05 0.26 -0.38 -0.55 8.43 7.71 2k4vA5 GLY 80 HA2 -0.09 0.02 0.27 -0.51 4.01 3.71 2k4vA5 GLY 80 HA3 -0.03 0.12 0.64 -0.51 4.01 4.23 2k4vA5 LEU 81 H -0.09 0.41 0.20 -0.55 8.37 8.35 2k4vA5 LEU 81 HA -0.01 0.12 0.75 -0.75 4.35 4.46 2k4vA5 LEU 81 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.58 2k4vA5 LEU 81 HB3 -0.02 -0.05 -0.17 -0.04 1.64 1.36 2k4vA5 LEU 81 HG -0.02 -0.02 -0.11 -0.04 1.64 1.46 2k4vA5 LEU 81 HD13 -0.08 0.06 -0.50 -0.04 0.93 0.37 2k4vA5 LEU 81 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 2k4vA5 HIS 82 H 0.11 0.22 0.02 -0.55 8.41 8.21 2k4vA5 HIS 82 HA 0.00 0.24 0.82 -0.75 4.63 4.94 2k4vA5 HIS 82 HB2 0.02 0.06 0.18 -0.04 3.26 3.49 2k4vA5 HIS 82 HB3 0.02 -0.09 0.11 -0.04 3.20 3.19 2k4vA5 HIS 82 HD2 -0.00 -0.04 0.03 -0.04 6.97 6.91 2k4vA5 HIS 82 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 2k4vA5 PRO 83 HA 0.02 0.03 0.40 -0.51 4.44 4.38 2k4vA5 PRO 83 HB2 -0.00 0.05 -0.09 -0.04 2.28 2.20 2k4vA5 PRO 83 HB3 -0.02 0.03 0.01 -0.04 2.02 2.01 2k4vA5 PRO 83 HG2 -0.03 0.08 -0.00 -0.04 2.03 2.04 2k4vA5 PRO 83 HG3 -0.02 0.05 -0.05 -0.04 2.03 1.97 2k4vA5 PRO 83 HD2 -0.01 0.11 0.12 -0.04 3.68 3.86 2k4vA5 PRO 83 HD3 -0.05 0.34 -0.20 -0.04 3.65 3.70 2k4vA5 LYS 84 H 0.10 0.05 -0.62 -0.55 8.42 7.39 2k4vA5 LYS 84 HA 0.04 0.06 0.42 -0.75 4.32 4.09 2k4vA5 LYS 84 HB2 0.09 -0.02 0.03 -0.04 1.87 1.93 2k4vA5 LYS 84 HB3 0.10 0.04 -0.00 -0.04 1.79 1.88 2k4vA5 LYS 84 HG2 0.04 -0.01 0.04 -0.04 1.46 1.48 2k4vA5 LYS 84 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 2k4vA5 LYS 84 HD2 0.04 0.02 -0.10 -0.04 1.69 1.60 2k4vA5 LYS 84 HD3 0.08 0.06 -0.27 -0.04 1.68 1.51 2k4vA5 LYS 84 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 2k4vA5 LYS 84 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2k4vA5 PHE 85 H 0.19 0.31 -0.10 -0.55 8.34 8.19 2k4vA5 PHE 85 HA -0.01 0.14 0.77 -0.75 4.62 4.77 2k4vA5 PHE 85 HB2 -0.01 -0.04 0.13 -0.04 3.15 3.19 2k4vA5 PHE 85 HB3 0.00 0.03 0.11 -0.04 3.06 3.16 2k4vA5 PHE 85 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.23 2k4vA5 PHE 85 HE2 -0.02 -0.05 0.02 -0.04 7.38 7.28 2k4vA5 PHE 85 HZ -0.03 -0.04 0.04 -0.04 7.32 7.26 2k4vA5 GLY 86 H 0.04 -0.10 -0.32 -0.55 8.43 7.51 2k4vA5 GLY 86 HA2 -0.13 0.10 0.38 -0.51 4.01 3.86 2k4vA5 GLY 86 HA3 -0.05 -0.12 0.34 -0.51 4.01 3.67 2k4vA5 ALA 87 H -0.08 0.11 0.01 -0.55 8.40 7.89 2k4vA5 ALA 87 HA -0.08 0.06 0.73 -0.75 4.34 4.29 2k4vA5 ALA 87 HB3 -0.14 0.06 0.07 -0.04 1.41 1.35 2k4vA5 ILE 88 H -0.04 0.16 0.06 -0.55 8.25 7.88 2k4vA5 ILE 88 HA -0.02 0.19 0.74 -0.75 4.18 4.33 2k4vA5 ILE 88 HB -0.02 0.03 -0.04 -0.04 1.89 1.82 2k4vA5 ILE 88 HG12 -0.02 0.01 -0.16 -0.04 1.49 1.29 2k4vA5 ILE 88 HG13 -0.02 0.01 0.02 -0.04 1.21 1.17 2k4vA5 ILE 88 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 2k4vA5 ILE 88 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.76 2k4vA5 THR 89 H -0.02 0.02 0.09 -0.55 8.28 7.82 2k4vA5 THR 89 HA -0.01 0.18 0.63 -0.75 4.39 4.43 2k4vA5 THR 89 HB -0.02 0.01 0.06 -0.04 4.32 4.32 2k4vA5 THR 89 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2k4vA5 ARG 90 H -0.02 -0.03 -0.09 -0.55 8.46 7.76 2k4vA5 ARG 90 HA -0.00 0.11 0.53 -0.75 4.34 4.23 2k4vA5 ARG 90 HB2 -0.05 -0.03 0.16 -0.04 1.90 1.95 2k4vA5 ARG 90 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 2k4vA5 ARG 90 HG2 -0.03 -0.10 0.04 -0.04 1.67 1.54 2k4vA5 ARG 90 HG3 -0.05 0.09 0.05 -0.04 1.67 1.72 2k4vA5 ARG 90 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 2k4vA5 ARG 90 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 2k4vA5 VAL 91 H 0.01 0.38 0.07 -0.55 8.24 8.15 2k4vA5 VAL 91 HA 0.07 0.10 0.48 -0.75 4.13 4.02 2k4vA5 VAL 91 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 2k4vA5 VAL 91 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2k4vA5 VAL 91 HG23 -0.01 0.09 -0.02 -0.04 0.95 0.97 2k4vA5 HIS 92 H 0.31 0.33 0.16 -0.55 8.41 8.67 2k4vA5 HIS 92 HA -0.01 0.09 0.47 -0.75 4.63 4.42 2k4vA5 HIS 92 HB2 -0.02 -0.06 0.06 -0.04 3.26 3.20 2k4vA5 HIS 92 HB3 -0.03 0.18 0.07 -0.04 3.20 3.37 2k4vA5 HIS 92 HD2 -0.04 0.10 0.18 -0.04 6.97 7.17 2k4vA5 HIS 92 HE1 -0.05 0.00 -0.03 -0.04 7.75 7.62 2k4vA5 LYS 93 H 0.02 0.32 0.22 -0.55 8.42 8.43 2k4vA5 LYS 93 HA -0.06 0.03 0.50 -0.75 4.32 4.04 2k4vA5 LYS 93 HB2 -0.03 -0.05 0.19 -0.04 1.87 1.94 2k4vA5 LYS 93 HB3 -0.02 0.11 0.13 -0.04 1.79 1.97 2k4vA5 LYS 93 HG2 0.01 0.02 0.12 -0.04 1.46 1.57 2k4vA5 LYS 93 HG3 0.01 -0.00 -0.07 -0.04 1.46 1.36 2k4vA5 LYS 93 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 2k4vA5 LYS 93 HD3 -0.00 0.01 0.06 -0.04 1.68 1.71 2k4vA5 LYS 93 HE2 0.02 0.01 0.08 -0.04 2.99 3.05 2k4vA5 LYS 93 HE3 0.02 0.10 0.14 -0.04 2.99 3.20 2k4vA5 GLU 94 H -0.02 0.12 -0.64 -0.55 8.60 7.51 2k4vA5 GLU 94 HA -0.06 0.13 0.57 -0.75 4.29 4.17 2k4vA5 GLU 94 HB2 0.11 0.05 -0.04 -0.04 2.09 2.17 2k4vA5 GLU 94 HB3 -0.14 0.03 0.05 -0.04 1.99 1.88 2k4vA5 GLU 94 HG2 0.04 0.09 0.02 -0.04 2.34 2.45 2k4vA5 GLU 94 HG3 0.08 -0.10 -0.00 -0.04 2.34 2.28 2k4vA5 TYR 95 H -0.19 0.42 -0.13 -0.55 8.29 7.83 2k4vA5 TYR 95 HA -0.13 0.08 0.61 -0.75 4.56 4.36 2k4vA5 TYR 95 HB2 -0.33 0.06 0.09 -0.04 3.06 2.83 2k4vA5 TYR 95 HB3 -0.26 0.09 0.11 -0.04 2.98 2.87 2k4vA5 TYR 95 HD2 -0.13 0.01 -0.01 -0.04 7.15 6.98 2k4vA5 TYR 95 HE2 0.04 0.04 -0.00 -0.04 6.85 6.89 2k4vA5 ASP 96 H -0.13 0.15 -0.18 -0.55 8.40 7.68 2k4vA5 ASP 96 HA -0.36 0.03 0.32 -0.75 4.63 3.86 2k4vA5 ASP 96 HB2 -0.07 0.28 0.13 -0.04 2.71 3.01 2k4vA5 ASP 96 HB3 -0.08 -0.01 0.01 -0.04 2.70 2.58 2k4vA5 ALA 97 H -0.04 0.28 -0.48 -0.55 8.40 7.61 2k4vA5 ALA 97 HA 0.09 -0.02 0.39 -0.75 4.34 4.05 2k4vA5 ALA 97 HB3 0.11 0.09 0.11 -0.04 1.41 1.67 2k4vA5 MET 98 H -0.00 0.51 -0.09 -0.55 8.47 8.33 2k4vA5 MET 98 HA 0.40 0.03 0.42 -0.75 4.52 4.61 2k4vA5 MET 98 HB2 -0.12 0.12 0.12 -0.04 2.15 2.24 2k4vA5 MET 98 HB3 0.26 0.03 0.09 -0.04 2.03 2.37 2k4vA5 MET 98 HG2 -0.00 -0.05 -0.10 -0.04 2.63 2.44 2k4vA5 MET 98 HG3 0.36 -0.00 -0.00 -0.04 2.56 2.88 2k4vA5 MET 98 HE3 -0.04 0.02 -0.03 -0.04 2.10 2.01 2k4vA5 PHE 99 H 0.11 0.78 -0.03 -0.55 8.34 8.64 2k4vA5 PHE 99 HA 0.25 0.01 0.47 -0.75 4.62 4.60 2k4vA5 PHE 99 HB2 -0.75 0.01 0.03 -0.04 3.15 2.40 2k4vA5 PHE 99 HB3 -0.36 0.08 0.09 -0.04 3.06 2.83 2k4vA5 PHE 99 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 2k4vA5 PHE 99 HE2 -0.25 0.00 -0.05 -0.04 7.38 7.05 2k4vA5 PHE 99 HZ -0.30 0.02 -0.04 -0.04 7.32 6.96 2k4vA5 GLU 100 H 0.11 0.38 -0.40 -0.55 8.60 8.15 2k4vA5 GLU 100 HA -0.20 0.08 0.48 -0.75 4.29 3.89 2k4vA5 GLU 100 HB2 0.07 0.15 0.12 -0.04 2.09 2.38 2k4vA5 GLU 100 HB3 0.01 -0.12 0.04 -0.04 1.99 1.88 2k4vA5 GLU 100 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 2k4vA5 GLU 100 HG3 0.20 0.18 0.04 -0.04 2.34 2.71 2k4vA5 ASP 101 H 0.11 0.32 -0.23 -0.55 8.40 8.05 2k4vA5 ASP 101 HA 0.08 0.04 0.49 -0.75 4.63 4.49 2k4vA5 ASP 101 HB2 0.22 0.08 0.10 -0.04 2.71 3.07 2k4vA5 ASP 101 HB3 0.23 0.07 0.23 -0.04 2.70 3.18 2k4vA5 ILE 102 H 0.07 0.67 -0.05 -0.55 8.25 8.38 2k4vA5 ILE 102 HA 0.05 0.04 0.44 -0.75 4.18 3.96 2k4vA5 ILE 102 HB 0.09 0.11 0.11 -0.04 1.89 2.16 2k4vA5 ILE 102 HG12 -0.22 -0.03 -0.02 -0.04 1.49 1.17 2k4vA5 ILE 102 HG13 -0.26 0.19 0.07 -0.04 1.21 1.17 2k4vA5 ILE 102 HG23 -0.21 -0.01 -0.18 -0.04 0.93 0.49 2k4vA5 ILE 102 HD13 -0.86 -0.02 -0.11 -0.04 0.88 -0.15 2k4vA5 ARG 103 H 0.06 0.46 -0.19 -0.55 8.46 8.24 2k4vA5 ARG 103 HA 0.23 0.02 0.29 -0.75 4.34 4.12 2k4vA5 ARG 103 HB2 -0.16 -0.02 0.05 -0.04 1.90 1.73 2k4vA5 ARG 103 HB3 -0.50 0.06 0.11 -0.04 1.80 1.42 2k4vA5 ARG 103 HG2 -0.48 -0.05 -0.02 -0.04 1.67 1.08 2k4vA5 ARG 103 HG3 -0.17 0.08 0.17 -0.04 1.67 1.70 2k4vA5 ARG 103 HD2 -0.07 0.05 -0.44 -0.04 3.22 2.72 2k4vA5 ARG 103 HD3 -0.14 -0.02 -0.11 -0.04 3.22 2.91 2k4vA5 ALA 104 H 0.02 0.29 -0.54 -0.55 8.40 7.62 2k4vA5 ALA 104 HA 0.05 0.05 0.47 -0.75 4.34 4.16 2k4vA5 ALA 104 HB3 0.03 0.03 0.11 -0.04 1.41 1.55 2k4vA5 LYS 105 H 0.05 0.50 -0.02 -0.55 8.42 8.39 2k4vA5 LYS 105 HA 0.03 0.11 0.52 -0.75 4.32 4.23 2k4vA5 LYS 105 HB2 0.05 0.09 0.18 -0.04 1.87 2.14 2k4vA5 LYS 105 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 2k4vA5 LYS 105 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 2k4vA5 LYS 105 HG3 -0.01 0.00 0.10 -0.04 1.46 1.50 2k4vA5 LYS 105 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2k4vA5 LYS 105 HD3 -0.03 -0.00 0.05 -0.04 1.68 1.66 2k4vA5 LYS 105 HE2 -0.01 0.01 0.10 -0.04 2.99 3.05 2k4vA5 LYS 105 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 2k4vA5 LEU 106 H 0.05 0.59 -0.16 -0.55 8.37 8.30 2k4vA5 LEU 106 HA 0.01 0.03 0.51 -0.75 4.35 4.14 2k4vA5 LEU 106 HB2 0.09 0.08 0.06 -0.04 1.64 1.83 2k4vA5 LEU 106 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 2k4vA5 LEU 106 HG -0.03 -0.07 -0.02 -0.04 1.64 1.48 2k4vA5 LEU 106 HD13 -0.07 0.04 -0.10 -0.04 0.93 0.76 2k4vA5 LEU 106 HD23 -0.10 -0.04 -0.10 -0.04 0.89 0.62 2k4vA5 HIS 107 H 0.14 0.20 -0.53 -0.55 8.41 7.68 2k4vA5 HIS 107 HA 0.03 0.07 0.77 -0.75 4.63 4.74 2k4vA5 HIS 107 HB2 0.02 0.03 0.13 -0.04 3.26 3.41 2k4vA5 HIS 107 HB3 0.03 0.16 0.10 -0.04 3.20 3.45 2k4vA5 HIS 107 HD2 0.01 -0.01 0.06 -0.04 6.97 6.99 2k4vA5 HIS 107 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.69 2k4vA5 ALA 108 H 0.08 0.09 -0.41 -0.55 8.40 7.62 2k4vA5 ALA 108 HA 0.03 0.05 0.41 -0.75 4.34 4.08 2k4vA5 ALA 108 HB3 0.07 0.00 -0.00 -0.04 1.41 1.44 2k4vA5 HIS 109 H 0.24 0.47 0.32 -0.55 8.41 8.90 2k4vA5 HIS 109 HA 0.02 0.08 0.48 -0.75 4.63 4.45 2k4vA5 HIS 109 HB2 0.01 0.02 0.11 -0.04 3.26 3.36 2k4vA5 HIS 109 HB3 0.03 0.00 -0.03 -0.04 3.20 3.16 2k4vA5 HIS 109 HD2 -0.07 0.04 0.12 -0.04 6.97 7.01 2k4vA5 HIS 109 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67 2k4vA5 PRO 110 HA 0.07 0.08 0.56 -0.51 4.44 4.64 2k4vA5 PRO 110 HB2 0.03 -0.01 0.20 -0.04 2.28 2.46 2k4vA5 PRO 110 HB3 0.03 0.01 0.13 -0.04 2.02 2.14 2k4vA5 PRO 110 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 2k4vA5 PRO 110 HG3 0.01 0.08 0.09 -0.04 2.03 2.18 2k4vA5 PRO 110 HD2 0.04 0.05 0.14 -0.04 3.68 3.87 2k4vA5 PRO 110 HD3 -0.01 0.18 0.27 -0.04 3.65 4.04 2k4vA5 GLY 111 H 0.14 0.48 0.14 -0.55 8.43 8.65 2k4vA5 GLY 111 HA2 0.06 0.10 0.56 -0.51 4.01 4.23 2k4vA5 GLY 111 HA3 0.06 0.03 0.26 -0.51 4.01 3.85 2k4vA5 GLU 112 H -0.01 0.10 -0.03 -0.55 8.60 8.12 2k4vA5 GLU 112 HA -0.02 0.22 0.75 -0.75 4.29 4.49 2k4vA5 GLU 112 HB2 -0.07 -0.05 -0.03 -0.04 2.09 1.90 2k4vA5 GLU 112 HB3 -0.04 0.05 -0.08 -0.04 1.99 1.89 2k4vA5 GLU 112 HG2 -0.06 0.07 -0.07 -0.04 2.34 2.25 2k4vA5 GLU 112 HG3 -0.13 -0.06 -0.30 -0.04 2.34 1.81 2k4vA5 PRO 113 HA 0.01 0.07 0.58 -0.51 4.44 4.59 2k4vA5 PRO 113 HB2 0.01 -0.01 0.08 -0.04 2.28 2.31 2k4vA5 PRO 113 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 2k4vA5 PRO 113 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2k4vA5 PRO 113 HG3 0.00 0.07 0.01 -0.04 2.03 2.08 2k4vA5 PRO 113 HD2 -0.01 0.07 0.15 -0.04 3.68 3.86 2k4vA5 PRO 113 HD3 -0.01 0.20 0.15 -0.04 3.65 3.95 2k4vA5 VAL 114 H 0.01 0.22 0.17 -0.55 8.24 8.09 2k4vA5 VAL 114 HA 0.01 0.07 0.44 -0.75 4.13 3.89 2k4vA5 VAL 114 HB 0.02 0.13 0.09 -0.04 2.12 2.31 2k4vA5 VAL 114 HG13 0.03 -0.00 0.09 -0.04 0.97 1.05 2k4vA5 VAL 114 HG23 0.04 -0.05 -0.19 -0.04 0.95 0.71 2k4vA5 ASP 115 H 0.03 0.20 0.15 -0.55 8.40 8.23 2k4vA5 ASP 115 HA 0.03 0.12 0.14 -0.75 4.63 4.16 2k4vA5 ASP 115 HB2 0.02 0.11 0.11 -0.04 2.71 2.90 2k4vA5 ASP 115 HB3 0.03 0.03 0.05 -0.04 2.70 2.76 2k4vA5 LEU 116 H 0.06 0.14 -0.65 -0.55 8.37 7.38 2k4vA5 LEU 116 HA 0.10 0.02 0.30 -0.75 4.35 4.01 2k4vA5 LEU 116 HB2 0.21 0.02 -0.01 -0.04 1.64 1.83 2k4vA5 LEU 116 HB3 0.15 0.15 0.10 -0.04 1.64 2.00 2k4vA5 LEU 116 HG 0.07 -0.00 -0.10 -0.04 1.64 1.57 2k4vA5 LEU 116 HD13 0.06 0.01 -0.14 -0.04 0.93 0.82 2k4vA5 LEU 116 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 2k4vA5 GLU 117 H 0.06 0.22 -0.38 -0.55 8.60 7.94 2k4vA5 GLU 117 HA 0.07 0.11 0.38 -0.75 4.29 4.09 2k4vA5 GLU 117 HB2 0.04 0.03 0.05 -0.04 2.09 2.17 2k4vA5 GLU 117 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 2k4vA5 GLU 117 HG2 0.04 -0.02 -0.14 -0.04 2.34 2.18 2k4vA5 GLU 117 HG3 0.05 -0.01 0.03 -0.04 2.34 2.37 2k4vA5 ARG 118 H 0.04 0.42 -0.24 -0.55 8.46 8.13 2k4vA5 ARG 118 HA 0.03 0.07 0.19 -0.75 4.34 3.88 2k4vA5 ARG 118 HB2 0.02 -0.05 0.06 -0.04 1.90 1.89 2k4vA5 ARG 118 HB3 0.02 0.08 0.03 -0.04 1.80 1.89 2k4vA5 ARG 118 HG2 0.01 0.02 0.08 -0.04 1.67 1.75 2k4vA5 ARG 118 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 2k4vA5 ARG 118 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2k4vA5 ARG 118 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 2k4vA5 ILE 119 H 0.05 0.18 -0.50 -0.55 8.25 7.43 2k4vA5 ILE 119 HA 0.03 0.03 0.47 -0.75 4.18 3.96 2k4vA5 ILE 119 HB 0.07 0.18 -0.03 -0.04 1.89 2.07 2k4vA5 ILE 119 HG12 0.02 0.01 -0.03 -0.04 1.49 1.44 2k4vA5 ILE 119 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.12 2k4vA5 ILE 119 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 2k4vA5 ILE 119 HD13 0.04 -0.05 -0.13 -0.04 0.88 0.70 2k4vA5 ILE 120 H 0.05 0.21 -0.48 -0.55 8.25 7.48 2k4vA5 ILE 120 HA 0.06 -0.05 0.39 -0.75 4.18 3.82 2k4vA5 ILE 120 HB 0.04 0.22 0.45 -0.04 1.89 2.56 2k4vA5 ILE 120 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 2k4vA5 ILE 120 HG13 0.03 0.11 -0.27 -0.04 1.21 1.04 2k4vA5 ILE 120 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.86 2k4vA5 ILE 120 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 2k4vA5 ARG 121 H 0.09 0.06 0.17 -0.55 8.46 8.22 2k4vA5 ARG 121 HA 0.08 0.22 0.67 -0.75 4.34 4.56 2k4vA5 ARG 121 HB2 0.09 0.01 0.13 -0.04 1.90 2.09 2k4vA5 ARG 121 HB3 0.11 0.07 -0.12 -0.04 1.80 1.82 2k4vA5 ARG 121 HG2 0.08 0.08 0.05 -0.04 1.67 1.85 2k4vA5 ARG 121 HG3 0.07 -0.03 -0.07 -0.04 1.67 1.61 2k4vA5 ARG 121 HD2 0.07 -0.10 -0.04 -0.04 3.22 3.11 2k4vA5 ARG 121 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 2k4vA5 HIS 122 H 0.15 -0.01 0.08 -0.55 8.41 8.09 2k4vA5 HIS 122 HA 0.02 0.02 0.51 -0.75 4.63 4.44 2k4vA5 HIS 122 HB2 0.02 -0.02 0.11 -0.04 3.26 3.34 2k4vA5 HIS 122 HB3 0.02 0.04 0.08 -0.04 3.20 3.29 2k4vA5 HIS 122 HD2 0.02 0.06 -0.33 -0.04 6.97 6.67 2k4vA5 HIS 122 HE1 0.01 0.01 -0.11 -0.04 7.75 7.62 2k4vA5 GLU 123 H -0.37 0.04 0.26 -0.55 8.60 7.99 2k4vA5 GLU 123 HA -0.05 0.21 0.84 -0.75 4.29 4.53 2k4vA5 GLU 123 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.03 2k4vA5 GLU 123 HB3 -0.04 0.10 0.01 -0.04 1.99 2.01 2k4vA5 GLU 123 HG2 -0.14 -0.04 0.20 -0.04 2.34 2.31 2k4vA5 GLU 123 HG3 -0.12 -0.02 -0.02 -0.04 2.34 2.15 2k4vA5 GLY 124 H -0.55 0.09 0.24 -0.55 8.43 7.67 2k4vA5 GLY 124 HA2 -0.09 0.06 0.28 -0.51 4.01 3.75 2k4vA5 GLY 124 HA3 -0.08 0.14 0.48 -0.51 4.01 4.03 2k4vA5 SER 125 H 0.00 0.22 0.06 -0.55 8.46 8.19 2k4vA5 SER 125 HA 0.00 0.22 0.66 -0.75 4.49 4.62 2k4vA5 SER 125 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 2k4vA5 SER 125 HB3 0.02 0.04 0.07 -0.04 3.93 4.02