============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 43 1.000 -2.064 2.910 -9.033 -99.200 -91.000 HIS 72 0.900 -11.909 -8.401 0.238 -99.200 -91.000 HIS 80 0.900 -13.021 -14.537 -11.704 -99.200 -91.000 HIS 82 0.900 -3.552 -11.139 -8.573 -99.200 -91.000 TRP 84 1.040 -4.446 -22.635 -13.431 -99.200 -91.000 TRP6 84 1.020 -5.042 -23.742 -11.434 -99.200 -91.000 PHE 87 1.000 3.145 -27.641 -16.285 -99.200 -91.000 HIS 91 0.900 11.077 -26.846 -23.207 -99.200 -91.000 PHE 93 1.000 14.322 -36.176 -26.597 -99.200 -91.000 HIS 100 0.900 26.465 -53.211 -21.881 -99.200 -91.000 HIS 101 0.900 28.842 -57.118 -28.614 -99.200 -91.000 HIS 102 0.900 24.100 -60.673 -24.820 -99.200 -91.000 HIS 103 0.900 32.397 -59.279 -22.794 -99.200 -91.000 HIS 104 0.900 27.164 -64.003 -26.272 -99.200 -91.000 HIS 105 0.900 25.890 -66.047 -19.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5fA19 MET 1 HA 0.49 -0.10 0.16 -0.75 4.52 4.32 2k5fA19 MET 1 HB2 0.14 -0.04 0.06 -0.04 2.15 2.27 2k5fA19 MET 1 HB3 0.10 0.12 0.04 -0.04 2.03 2.25 2k5fA19 MET 1 HG2 0.09 0.16 -0.15 -0.04 2.63 2.69 2k5fA19 MET 1 HG3 0.08 -0.10 0.02 -0.04 2.56 2.52 2k5fA19 MET 1 HE3 0.01 0.00 -0.08 -0.04 2.10 1.99 2k5fA19 LYS 2 H 0.36 0.03 0.10 -0.55 8.42 8.36 2k5fA19 LYS 2 HA 0.06 0.36 0.73 -0.75 4.32 4.71 2k5fA19 LYS 2 HB2 0.22 -0.07 0.13 -0.04 1.87 2.11 2k5fA19 LYS 2 HB3 0.09 -0.20 0.09 -0.04 1.79 1.72 2k5fA19 LYS 2 HG2 0.05 -0.10 0.12 -0.04 1.46 1.48 2k5fA19 LYS 2 HG3 0.02 0.34 0.07 -0.04 1.46 1.85 2k5fA19 LYS 2 HD2 -0.07 -0.06 -0.28 -0.04 1.69 1.24 2k5fA19 LYS 2 HD3 -0.23 -0.09 -0.01 -0.04 1.68 1.31 2k5fA19 LYS 2 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.86 2k5fA19 LYS 2 HE3 -0.07 0.10 -0.11 -0.04 2.99 2.87 2k5fA19 LEU 3 H 0.05 0.92 0.33 -0.55 8.37 9.12 2k5fA19 LEU 3 HA 0.06 0.06 0.46 -0.75 4.35 4.17 2k5fA19 LEU 3 HB2 0.04 -0.00 -0.08 -0.04 1.64 1.56 2k5fA19 LEU 3 HB3 0.05 0.12 0.20 -0.04 1.64 1.96 2k5fA19 LEU 3 HG 0.05 -0.03 -0.24 -0.04 1.64 1.37 2k5fA19 LEU 3 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.80 2k5fA19 LEU 3 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.68 2k5fA19 SER 4 H 0.08 0.54 -0.16 -0.55 8.46 8.37 2k5fA19 SER 4 HA 0.20 0.09 0.40 -0.75 4.49 4.43 2k5fA19 SER 4 HB2 0.08 -0.12 -0.25 -0.04 3.95 3.62 2k5fA19 SER 4 HB3 0.06 0.05 -0.15 -0.04 3.93 3.85 2k5fA19 GLU 5 H 0.09 0.15 -0.93 -0.55 8.60 7.36 2k5fA19 GLU 5 HA -0.02 0.16 0.72 -0.75 4.29 4.40 2k5fA19 GLU 5 HB2 0.10 0.08 0.10 -0.04 2.09 2.33 2k5fA19 GLU 5 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 2k5fA19 GLU 5 HG2 0.11 -0.04 -0.09 -0.04 2.34 2.27 2k5fA19 GLU 5 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 2k5fA19 LEU 6 H 0.11 0.18 -0.52 -0.55 8.37 7.59 2k5fA19 LEU 6 HA 0.05 0.09 0.60 -0.75 4.35 4.33 2k5fA19 LEU 6 HB2 0.16 0.19 -0.00 -0.04 1.64 1.95 2k5fA19 LEU 6 HB3 0.11 -0.09 0.05 -0.04 1.64 1.66 2k5fA19 LEU 6 HG 0.06 0.12 -0.06 -0.04 1.64 1.72 2k5fA19 LEU 6 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.71 2k5fA19 LEU 6 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2k5fA19 LYS 7 H 0.11 0.14 0.10 -0.55 8.42 8.22 2k5fA19 LYS 7 HA 0.22 0.21 0.76 -0.75 4.32 4.75 2k5fA19 LYS 7 HB2 0.06 0.06 -0.12 -0.04 1.87 1.82 2k5fA19 LYS 7 HB3 0.02 0.03 0.03 -0.04 1.79 1.82 2k5fA19 LYS 7 HG2 0.01 0.08 -0.49 -0.04 1.46 1.02 2k5fA19 LYS 7 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.34 2k5fA19 LYS 7 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 2k5fA19 LYS 7 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 2k5fA19 LYS 7 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.85 2k5fA19 LYS 7 HE3 -0.05 0.10 -0.12 -0.04 2.99 2.88 2k5fA19 ALA 8 H 0.32 0.14 0.05 -0.55 8.40 8.36 2k5fA19 ALA 8 HA 0.06 -0.02 0.09 -0.75 4.34 3.71 2k5fA19 ALA 8 HB3 0.15 0.05 0.10 -0.04 1.41 1.67 2k5fA19 GLY 9 H 0.00 0.54 0.24 -0.55 8.43 8.67 2k5fA19 GLY 9 HA2 0.00 0.00 0.41 -0.51 4.01 3.91 2k5fA19 GLY 9 HA3 0.02 0.13 0.92 -0.51 4.01 4.57 2k5fA19 ASP 10 H 0.03 0.43 0.02 -0.55 8.40 8.33 2k5fA19 ASP 10 HA 0.00 0.06 0.35 -0.75 4.63 4.29 2k5fA19 ASP 10 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 2k5fA19 ASP 10 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 2k5fA19 ARG 11 H -0.01 0.17 0.26 -0.55 8.46 8.32 2k5fA19 ARG 11 HA -0.01 0.21 1.25 -0.75 4.34 5.03 2k5fA19 ARG 11 HB2 -0.01 -0.01 0.18 -0.04 1.90 2.03 2k5fA19 ARG 11 HB3 -0.01 0.07 0.12 -0.04 1.80 1.94 2k5fA19 ARG 11 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 2k5fA19 ARG 11 HG3 -0.01 0.04 0.01 -0.04 1.67 1.67 2k5fA19 ARG 11 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2k5fA19 ARG 11 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 2k5fA19 ALA 12 H -0.00 0.75 0.42 -0.55 8.40 9.01 2k5fA19 ALA 12 HA -0.02 0.03 0.98 -0.75 4.34 4.58 2k5fA19 ALA 12 HB3 0.00 -0.01 -0.29 -0.04 1.41 1.08 2k5fA19 GLU 13 H 0.04 0.87 0.35 -0.55 8.60 9.31 2k5fA19 GLU 13 HA 0.03 0.26 1.09 -0.75 4.29 4.91 2k5fA19 GLU 13 HB2 0.06 -0.03 -0.01 -0.04 2.09 2.07 2k5fA19 GLU 13 HB3 0.10 -0.00 0.12 -0.04 1.99 2.17 2k5fA19 GLU 13 HG2 0.04 0.05 -0.30 -0.04 2.34 2.09 2k5fA19 GLU 13 HG3 0.03 0.07 -0.21 -0.04 2.34 2.19 2k5fA19 VAL 14 H 0.02 0.82 0.28 -0.55 8.24 8.81 2k5fA19 VAL 14 HA 0.03 0.11 0.66 -0.75 4.13 4.17 2k5fA19 VAL 14 HB 0.01 0.07 0.26 -0.04 2.12 2.41 2k5fA19 VAL 14 HG13 0.01 -0.01 -0.34 -0.04 0.97 0.59 2k5fA19 VAL 14 HG23 0.01 0.02 -0.08 -0.04 0.95 0.85 2k5fA19 THR 15 H 0.03 0.55 0.46 -0.55 8.28 8.78 2k5fA19 THR 15 HA 0.02 0.10 0.82 -0.75 4.39 4.57 2k5fA19 THR 15 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 2k5fA19 THR 15 HG23 0.04 0.02 -0.08 -0.04 1.22 1.15 2k5fA19 SER 16 H 0.02 0.47 0.26 -0.55 8.46 8.66 2k5fA19 SER 16 HA 0.00 0.06 0.49 -0.75 4.49 4.29 2k5fA19 SER 16 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.87 2k5fA19 SER 16 HB3 -0.00 0.14 -0.03 -0.04 3.93 4.00 2k5fA19 VAL 17 H 0.00 0.21 0.08 -0.55 8.24 7.98 2k5fA19 VAL 17 HA 0.00 0.11 0.91 -0.75 4.13 4.39 2k5fA19 VAL 17 HB 0.00 0.00 0.06 -0.04 2.12 2.14 2k5fA19 VAL 17 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.68 2k5fA19 VAL 17 HG23 0.00 0.03 -0.28 -0.04 0.95 0.66 2k5fA19 ALA 18 H -0.00 0.40 -0.32 -0.55 8.40 7.94 2k5fA19 ALA 18 HA -0.01 0.15 0.96 -0.75 4.34 4.68 2k5fA19 ALA 18 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2k5fA19 ALA 19 H -0.00 0.34 0.06 -0.55 8.40 8.25 2k5fA19 ALA 19 HA -0.00 0.14 0.58 -0.75 4.34 4.30 2k5fA19 ALA 19 HB3 -0.00 -0.01 -0.12 -0.04 1.41 1.25 2k5fA19 GLU 20 H -0.00 0.10 0.12 -0.55 8.60 8.27 2k5fA19 GLU 20 HA -0.00 0.21 0.52 -0.75 4.29 4.25 2k5fA19 GLU 20 HB2 -0.00 0.08 0.17 -0.04 2.09 2.30 2k5fA19 GLU 20 HB3 -0.00 -0.21 0.12 -0.04 1.99 1.85 2k5fA19 GLU 20 HG2 -0.00 0.11 0.13 -0.04 2.34 2.54 2k5fA19 GLU 20 HG3 -0.00 0.06 0.07 -0.04 2.34 2.43 2k5fA19 PRO 21 HA -0.00 0.15 0.33 -0.51 4.44 4.41 2k5fA19 PRO 21 HB2 -0.00 0.06 0.01 -0.04 2.28 2.30 2k5fA19 PRO 21 HB3 -0.00 0.10 0.14 -0.04 2.02 2.21 2k5fA19 PRO 21 HG2 -0.00 -0.02 0.13 -0.04 2.03 2.10 2k5fA19 PRO 21 HG3 -0.00 0.12 0.12 -0.04 2.03 2.22 2k5fA19 PRO 21 HD2 -0.00 0.05 0.28 -0.04 3.68 3.96 2k5fA19 PRO 21 HD3 -0.00 0.25 0.25 -0.04 3.65 4.10 2k5fA19 ALA 22 H -0.00 0.12 -0.18 -0.55 8.40 7.79 2k5fA19 ALA 22 HA -0.00 0.16 0.44 -0.75 4.34 4.19 2k5fA19 ALA 22 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2k5fA19 VAL 23 H -0.00 0.05 -0.21 -0.55 8.24 7.53 2k5fA19 VAL 23 HA -0.00 0.10 0.37 -0.75 4.13 3.85 2k5fA19 VAL 23 HB -0.00 0.02 0.11 -0.04 2.12 2.21 2k5fA19 VAL 23 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2k5fA19 VAL 23 HG23 -0.00 -0.00 0.04 -0.04 0.95 0.95 2k5fA19 ARG 24 H -0.00 0.76 -0.20 -0.55 8.46 8.46 2k5fA19 ARG 24 HA -0.00 0.01 0.33 -0.75 4.34 3.92 2k5fA19 ARG 24 HB2 -0.00 0.03 -0.18 -0.04 1.90 1.71 2k5fA19 ARG 24 HB3 -0.00 0.10 -0.02 -0.04 1.80 1.84 2k5fA19 ARG 24 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.52 2k5fA19 ARG 24 HG3 -0.00 -0.05 -0.07 -0.04 1.67 1.51 2k5fA19 ARG 24 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2k5fA19 ARG 24 HD3 -0.00 0.05 0.02 -0.04 3.22 3.24 2k5fA19 ARG 25 H -0.00 0.37 -0.38 -0.55 8.46 7.89 2k5fA19 ARG 25 HA -0.00 0.05 0.40 -0.75 4.34 4.03 2k5fA19 ARG 25 HB2 -0.00 0.11 0.17 -0.04 1.90 2.13 2k5fA19 ARG 25 HB3 -0.00 0.13 0.18 -0.04 1.80 2.07 2k5fA19 ARG 25 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 2k5fA19 ARG 25 HG3 -0.00 -0.01 -0.12 -0.04 1.67 1.50 2k5fA19 ARG 25 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.18 2k5fA19 ARG 25 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 2k5fA19 ARG 26 H -0.00 0.42 -0.21 -0.55 8.46 8.12 2k5fA19 ARG 26 HA -0.00 0.07 0.45 -0.75 4.34 4.11 2k5fA19 ARG 26 HB2 -0.00 0.06 0.15 -0.04 1.90 2.07 2k5fA19 ARG 26 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.78 2k5fA19 ARG 26 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.63 2k5fA19 ARG 26 HG3 -0.00 0.36 0.10 -0.04 1.67 2.08 2k5fA19 ARG 26 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2k5fA19 ARG 26 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.10 2k5fA19 LEU 27 H -0.00 0.61 -0.08 -0.55 8.37 8.35 2k5fA19 LEU 27 HA -0.00 0.01 0.50 -0.75 4.35 4.10 2k5fA19 LEU 27 HB2 -0.00 0.14 0.17 -0.04 1.64 1.91 2k5fA19 LEU 27 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 2k5fA19 LEU 27 HG -0.00 0.26 0.05 -0.04 1.64 1.90 2k5fA19 LEU 27 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 2k5fA19 LEU 27 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 2k5fA19 MET 28 H -0.00 0.59 -0.16 -0.55 8.47 8.34 2k5fA19 MET 28 HA -0.00 0.02 0.19 -0.75 4.52 3.97 2k5fA19 MET 28 HB2 -0.00 0.07 0.08 -0.04 2.15 2.26 2k5fA19 MET 28 HB3 -0.00 -0.06 -0.03 -0.04 2.03 1.89 2k5fA19 MET 28 HG2 -0.00 0.18 0.08 -0.04 2.63 2.85 2k5fA19 MET 28 HG3 -0.00 0.21 0.09 -0.04 2.56 2.82 2k5fA19 MET 28 HE3 -0.00 -0.00 -0.07 -0.04 2.10 1.99 2k5fA19 ASP 29 H -0.00 0.28 -0.44 -0.55 8.40 7.69 2k5fA19 ASP 29 HA -0.00 0.02 0.41 -0.75 4.63 4.31 2k5fA19 ASP 29 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 2k5fA19 ASP 29 HB3 -0.00 0.08 0.21 -0.04 2.70 2.95 2k5fA19 LEU 30 H -0.00 0.41 -0.24 -0.55 8.37 7.99 2k5fA19 LEU 30 HA -0.00 0.03 0.51 -0.75 4.35 4.13 2k5fA19 LEU 30 HB2 -0.00 0.06 0.18 -0.04 1.64 1.83 2k5fA19 LEU 30 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 2k5fA19 LEU 30 HG -0.00 0.28 0.11 -0.04 1.64 1.98 2k5fA19 LEU 30 HD13 -0.01 -0.05 0.00 -0.04 0.93 0.84 2k5fA19 LEU 30 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 2k5fA19 GLY 31 H -0.00 0.20 -0.10 -0.55 8.43 7.98 2k5fA19 GLY 31 HA2 -0.00 0.10 0.15 -0.51 4.01 3.74 2k5fA19 GLY 31 HA3 -0.00 0.16 0.66 -0.51 4.01 4.32 2k5fA19 LEU 32 H -0.00 0.42 0.16 -0.55 8.37 8.40 2k5fA19 LEU 32 HA -0.00 0.11 0.76 -0.75 4.35 4.47 2k5fA19 LEU 32 HB2 -0.00 0.01 -0.01 -0.04 1.64 1.59 2k5fA19 LEU 32 HB3 -0.00 -0.08 0.00 -0.04 1.64 1.52 2k5fA19 LEU 32 HG -0.00 0.01 -0.11 -0.04 1.64 1.50 2k5fA19 LEU 32 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2k5fA19 LEU 32 HD23 0.00 0.01 -0.27 -0.04 0.89 0.60 2k5fA19 VAL 33 H 0.00 0.28 -0.02 -0.55 8.24 7.95 2k5fA19 VAL 33 HA 0.00 0.18 0.76 -0.75 4.13 4.31 2k5fA19 VAL 33 HB 0.00 -0.09 0.09 -0.04 2.12 2.09 2k5fA19 VAL 33 HG13 0.00 0.00 -0.23 -0.04 0.97 0.70 2k5fA19 VAL 33 HG23 0.00 0.05 -0.26 -0.04 0.95 0.71 2k5fA19 ARG 34 H 0.00 0.13 0.06 -0.55 8.46 8.10 2k5fA19 ARG 34 HA 0.01 0.13 0.41 -0.75 4.34 4.13 2k5fA19 ARG 34 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 2k5fA19 ARG 34 HB3 0.00 -0.05 0.17 -0.04 1.80 1.88 2k5fA19 ARG 34 HG2 0.00 -0.03 -0.20 -0.04 1.67 1.40 2k5fA19 ARG 34 HG3 0.00 0.15 0.04 -0.04 1.67 1.82 2k5fA19 ARG 34 HD2 -0.00 -0.08 0.04 -0.04 3.22 3.14 2k5fA19 ARG 34 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 2k5fA19 GLY 35 H 0.01 0.75 0.39 -0.55 8.43 9.03 2k5fA19 GLY 35 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 2k5fA19 GLY 35 HA3 0.01 0.16 0.85 -0.51 4.01 4.52 2k5fA19 ALA 36 H 0.01 0.41 0.02 -0.55 8.40 8.30 2k5fA19 ALA 36 HA 0.01 0.10 0.63 -0.75 4.34 4.32 2k5fA19 ALA 36 HB3 0.00 -0.02 0.16 -0.04 1.41 1.51 2k5fA19 LYS 37 H 0.01 0.17 0.29 -0.55 8.42 8.34 2k5fA19 LYS 37 HA 0.01 0.26 1.14 -0.75 4.32 4.98 2k5fA19 LYS 37 HB2 0.01 -0.05 0.20 -0.04 1.87 1.98 2k5fA19 LYS 37 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 2k5fA19 LYS 37 HG2 0.02 0.01 -0.07 -0.04 1.46 1.37 2k5fA19 LYS 37 HG3 0.01 0.12 -0.01 -0.04 1.46 1.53 2k5fA19 LYS 37 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 2k5fA19 LYS 37 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2k5fA19 LYS 37 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2k5fA19 LYS 37 HE3 0.01 0.08 0.03 -0.04 2.99 3.06 2k5fA19 LEU 38 H 0.00 0.77 0.44 -0.55 8.37 9.04 2k5fA19 LEU 38 HA -0.01 0.24 1.19 -0.75 4.35 5.02 2k5fA19 LEU 38 HB2 -0.02 -0.00 -0.21 -0.04 1.64 1.37 2k5fA19 LEU 38 HB3 -0.01 -0.06 -0.22 -0.04 1.64 1.31 2k5fA19 LEU 38 HG -0.01 -0.04 -0.27 -0.04 1.64 1.28 2k5fA19 LEU 38 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2k5fA19 LEU 38 HD23 0.01 0.06 -0.15 -0.04 0.89 0.77 2k5fA19 LYS 39 H -0.02 0.72 0.32 -0.55 8.42 8.88 2k5fA19 LYS 39 HA -0.02 0.22 1.07 -0.75 4.32 4.84 2k5fA19 LYS 39 HB2 -0.01 0.00 -0.00 -0.04 1.87 1.82 2k5fA19 LYS 39 HB3 -0.02 -0.09 0.15 -0.04 1.79 1.79 2k5fA19 LYS 39 HG2 -0.03 0.03 -0.49 -0.04 1.46 0.93 2k5fA19 LYS 39 HG3 -0.01 0.15 -0.17 -0.04 1.46 1.38 2k5fA19 LYS 39 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2k5fA19 LYS 39 HD3 -0.02 -0.10 -0.07 -0.04 1.68 1.45 2k5fA19 LYS 39 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2k5fA19 LYS 39 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2k5fA19 VAL 40 H -0.03 0.83 0.22 -0.55 8.24 8.72 2k5fA19 VAL 40 HA -0.12 -0.01 0.61 -0.75 4.13 3.85 2k5fA19 VAL 40 HB -0.02 0.04 0.14 -0.04 2.12 2.24 2k5fA19 VAL 40 HG13 -0.30 -0.02 -0.42 -0.04 0.97 0.19 2k5fA19 VAL 40 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.79 2k5fA19 LEU 41 H -0.14 0.45 0.47 -0.55 8.37 8.60 2k5fA19 LEU 41 HA -0.05 0.11 0.59 -0.75 4.35 4.25 2k5fA19 LEU 41 HB2 -0.09 0.02 0.07 -0.04 1.64 1.60 2k5fA19 LEU 41 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 2k5fA19 LEU 41 HG -0.06 -0.09 -0.06 -0.04 1.64 1.39 2k5fA19 LEU 41 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.60 2k5fA19 LEU 41 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 2k5fA19 ARG 42 H -0.19 0.48 0.29 -0.55 8.46 8.49 2k5fA19 ARG 42 HA -0.02 0.08 0.66 -0.75 4.34 4.30 2k5fA19 ARG 42 HB2 -0.04 -0.08 -0.27 -0.04 1.90 1.47 2k5fA19 ARG 42 HB3 -0.01 0.07 -0.13 -0.04 1.80 1.69 2k5fA19 ARG 42 HG2 0.01 0.22 0.08 -0.04 1.67 1.94 2k5fA19 ARG 42 HG3 0.01 -0.04 -0.05 -0.04 1.67 1.55 2k5fA19 ARG 42 HD2 0.05 0.11 0.06 -0.04 3.22 3.40 2k5fA19 ARG 42 HD3 0.09 -0.16 0.19 -0.04 3.22 3.30 2k5fA19 PHE 43 H 0.20 0.18 0.16 -0.55 8.34 8.33 2k5fA19 PHE 43 HA -0.00 0.12 0.98 -0.75 4.62 4.96 2k5fA19 PHE 43 HB2 -0.00 0.01 0.06 -0.04 3.15 3.18 2k5fA19 PHE 43 HB3 -0.00 0.02 0.07 -0.04 3.06 3.11 2k5fA19 PHE 43 HD2 -0.00 0.03 -0.03 -0.04 7.28 7.24 2k5fA19 PHE 43 HE2 -0.00 -0.13 -0.21 -0.04 7.38 7.00 2k5fA19 PHE 43 HZ -0.00 0.08 -0.40 -0.04 7.32 6.96 2k5fA19 ALA 44 H 0.14 0.49 0.07 -0.55 8.40 8.55 2k5fA19 ALA 44 HA 0.05 0.16 0.60 -0.75 4.34 4.40 2k5fA19 ALA 44 HB3 0.05 -0.02 -0.14 -0.04 1.41 1.26 2k5fA19 PRO 45 HA 0.03 0.11 0.34 -0.51 4.44 4.40 2k5fA19 PRO 45 HB2 0.02 0.02 0.04 -0.04 2.28 2.31 2k5fA19 PRO 45 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2k5fA19 PRO 45 HG2 0.02 0.04 0.10 -0.04 2.03 2.14 2k5fA19 PRO 45 HG3 0.02 0.07 0.11 -0.04 2.03 2.18 2k5fA19 PRO 45 HD2 0.03 0.10 0.20 -0.04 3.68 3.96 2k5fA19 PRO 45 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 2k5fA19 LEU 46 H 0.03 0.09 -0.40 -0.55 8.37 7.54 2k5fA19 LEU 46 HA 0.00 0.20 0.59 -0.75 4.35 4.39 2k5fA19 LEU 46 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 2k5fA19 LEU 46 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 2k5fA19 LEU 46 HG 0.01 -0.07 -0.01 -0.04 1.64 1.54 2k5fA19 LEU 46 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2k5fA19 LEU 46 HD23 0.00 0.02 -0.07 -0.04 0.89 0.81 2k5fA19 GLY 47 H 0.05 0.60 -0.43 -0.55 8.43 8.11 2k5fA19 GLY 47 HA2 0.06 0.04 0.29 -0.51 4.01 3.90 2k5fA19 GLY 47 HA3 -0.02 0.16 0.66 -0.51 4.01 4.30 2k5fA19 ASP 48 H 0.06 0.07 -0.36 -0.55 8.40 7.62 2k5fA19 ASP 48 HA 0.09 0.01 0.62 -0.75 4.63 4.59 2k5fA19 ASP 48 HB2 0.05 0.05 -0.09 -0.04 2.71 2.68 2k5fA19 ASP 48 HB3 0.03 0.09 -0.05 -0.04 2.70 2.73 2k5fA19 PRO 49 HA 0.04 -0.12 0.46 -0.51 4.44 4.31 2k5fA19 PRO 49 HB2 0.00 0.18 0.14 -0.04 2.28 2.56 2k5fA19 PRO 49 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 2k5fA19 PRO 49 HG2 0.01 0.05 -0.07 -0.04 2.03 1.97 2k5fA19 PRO 49 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 2k5fA19 PRO 49 HD2 0.02 0.08 0.26 -0.04 3.68 3.99 2k5fA19 PRO 49 HD3 0.02 0.11 0.22 -0.04 3.65 3.96 2k5fA19 ILE 50 H -0.00 0.88 0.38 -0.55 8.25 8.96 2k5fA19 ILE 50 HA -0.11 0.17 0.99 -0.75 4.18 4.47 2k5fA19 ILE 50 HB -0.06 -0.06 -0.11 -0.04 1.89 1.62 2k5fA19 ILE 50 HG12 0.29 0.15 -0.20 -0.04 1.49 1.69 2k5fA19 ILE 50 HG13 0.09 -0.27 -0.37 -0.04 1.21 0.62 2k5fA19 ILE 50 HG23 -0.52 0.02 -0.22 -0.04 0.93 0.17 2k5fA19 ILE 50 HD13 0.19 0.02 -0.16 -0.04 0.88 0.89 2k5fA19 GLU 51 H -0.21 0.77 0.34 -0.55 8.60 8.95 2k5fA19 GLU 51 HA -0.08 0.23 1.06 -0.75 4.29 4.74 2k5fA19 GLU 51 HB2 -0.09 -0.05 0.21 -0.04 2.09 2.12 2k5fA19 GLU 51 HB3 -0.06 0.02 0.00 -0.04 1.99 1.91 2k5fA19 GLU 51 HG2 -0.04 0.02 -0.10 -0.04 2.34 2.18 2k5fA19 GLU 51 HG3 -0.05 -0.04 -0.24 -0.04 2.34 1.97 2k5fA19 VAL 52 H -0.07 0.72 0.32 -0.55 8.24 8.66 2k5fA19 VAL 52 HA -0.09 0.02 1.07 -0.75 4.13 4.37 2k5fA19 VAL 52 HB -0.06 0.03 -0.21 -0.04 2.12 1.85 2k5fA19 VAL 52 HG13 -0.14 -0.04 -0.32 -0.04 0.97 0.43 2k5fA19 VAL 52 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 2k5fA19 ASN 53 H -0.05 0.86 0.31 -0.55 8.53 9.11 2k5fA19 ASN 53 HA -0.03 0.18 0.86 -0.75 4.76 5.02 2k5fA19 ASN 53 HB2 -0.03 0.01 0.03 -0.04 2.88 2.86 2k5fA19 ASN 53 HB3 -0.02 -0.03 0.24 -0.04 2.79 2.94 2k5fA19 ASN 53 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.91 2k5fA19 ASN 53 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.60 2k5fA19 CYS 54 H -0.02 0.83 0.25 -0.55 8.50 9.01 2k5fA19 CYS 54 HA -0.01 0.11 0.94 -0.75 4.58 4.86 2k5fA19 CYS 54 HB2 -0.02 -0.07 -0.17 -0.04 2.97 2.67 2k5fA19 CYS 54 HB3 -0.01 0.06 0.03 -0.04 2.97 3.00 2k5fA19 ASN 55 H -0.01 0.66 0.35 -0.55 8.53 8.99 2k5fA19 ASN 55 HA -0.00 0.05 0.43 -0.75 4.76 4.49 2k5fA19 ASN 55 HB2 -0.00 -0.01 -0.23 -0.04 2.88 2.60 2k5fA19 ASN 55 HB3 -0.00 0.12 0.12 -0.04 2.79 2.98 2k5fA19 ASN 55 HD21 -0.00 0.47 0.18 -0.04 7.03 7.64 2k5fA19 ASN 55 HD22 0.00 -0.06 0.08 -0.04 7.74 7.72 2k5fA19 GLY 56 H -0.01 0.06 -0.46 -0.55 8.43 7.47 2k5fA19 GLY 56 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.67 2k5fA19 GLY 56 HA3 -0.00 0.19 0.65 -0.51 4.01 4.33 2k5fA19 MET 57 H -0.01 0.46 -0.42 -0.55 8.47 7.95 2k5fA19 MET 57 HA -0.01 0.15 0.95 -0.75 4.52 4.85 2k5fA19 MET 57 HB2 -0.01 0.13 0.00 -0.04 2.15 2.23 2k5fA19 MET 57 HB3 -0.01 -0.01 -0.07 -0.04 2.03 1.90 2k5fA19 MET 57 HG2 -0.01 -0.01 -0.05 -0.04 2.63 2.52 2k5fA19 MET 57 HG3 -0.01 0.04 -0.29 -0.04 2.56 2.27 2k5fA19 MET 57 HE3 -0.01 0.02 0.02 -0.04 2.10 2.10 2k5fA19 LEU 58 H -0.01 0.17 0.12 -0.55 8.37 8.10 2k5fA19 LEU 58 HA -0.02 0.11 0.74 -0.75 4.35 4.42 2k5fA19 LEU 58 HB2 -0.02 -0.01 0.19 -0.04 1.64 1.76 2k5fA19 LEU 58 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.57 2k5fA19 LEU 58 HG -0.01 0.01 0.05 -0.04 1.64 1.64 2k5fA19 LEU 58 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2k5fA19 LEU 58 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2k5fA19 LEU 59 H -0.03 0.81 0.53 -0.55 8.37 9.13 2k5fA19 LEU 59 HA -0.02 0.15 0.90 -0.75 4.35 4.63 2k5fA19 LEU 59 HB2 -0.02 -0.07 0.02 -0.04 1.64 1.53 2k5fA19 LEU 59 HB3 -0.02 0.01 0.00 -0.04 1.64 1.60 2k5fA19 LEU 59 HG -0.02 0.06 0.05 -0.04 1.64 1.69 2k5fA19 LEU 59 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2k5fA19 LEU 59 HD23 -0.01 -0.01 -0.49 -0.04 0.89 0.34 2k5fA19 THR 60 H -0.02 0.18 0.20 -0.55 8.28 8.10 2k5fA19 THR 60 HA -0.03 0.26 1.11 -0.75 4.39 4.98 2k5fA19 THR 60 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 2k5fA19 THR 60 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 2k5fA19 MET 61 H -0.03 0.71 0.38 -0.55 8.47 8.98 2k5fA19 MET 61 HA -0.01 0.14 0.80 -0.75 4.52 4.70 2k5fA19 MET 61 HB2 -0.00 -0.08 0.08 -0.04 2.15 2.11 2k5fA19 MET 61 HB3 -0.01 0.09 -0.18 -0.04 2.03 1.88 2k5fA19 MET 61 HG2 -0.04 0.09 -0.14 -0.04 2.63 2.51 2k5fA19 MET 61 HG3 -0.02 -0.04 -0.20 -0.04 2.56 2.25 2k5fA19 MET 61 HE3 0.01 -0.01 -0.15 -0.04 2.10 1.91 2k5fA19 ARG 62 H 0.01 0.13 0.19 -0.55 8.46 8.23 2k5fA19 ARG 62 HA 0.02 0.14 0.93 -0.75 4.34 4.68 2k5fA19 ARG 62 HB2 0.01 -0.11 0.11 -0.04 1.90 1.87 2k5fA19 ARG 62 HB3 0.02 0.00 0.19 -0.04 1.80 1.97 2k5fA19 ARG 62 HG2 0.01 0.01 0.05 -0.04 1.67 1.69 2k5fA19 ARG 62 HG3 0.01 0.07 0.04 -0.04 1.67 1.74 2k5fA19 ARG 62 HD2 0.01 -0.01 -0.36 -0.04 3.22 2.82 2k5fA19 ARG 62 HD3 0.01 0.09 -0.07 -0.04 3.22 3.20 2k5fA19 ARG 63 H 0.04 0.18 0.21 -0.55 8.46 8.35 2k5fA19 ARG 63 HA 0.08 0.16 0.48 -0.75 4.34 4.31 2k5fA19 ARG 63 HB2 0.08 0.36 0.12 -0.04 1.90 2.42 2k5fA19 ARG 63 HB3 0.04 -0.07 0.08 -0.04 1.80 1.81 2k5fA19 ARG 63 HG2 0.04 -0.09 -0.24 -0.04 1.67 1.34 2k5fA19 ARG 63 HG3 0.06 0.07 0.04 -0.04 1.67 1.81 2k5fA19 ARG 63 HD2 0.01 0.13 -0.02 -0.04 3.22 3.30 2k5fA19 ARG 63 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.09 2k5fA19 ASN 64 H 0.03 0.04 -0.17 -0.55 8.53 7.88 2k5fA19 ASN 64 HA 0.02 0.15 0.30 -0.75 4.76 4.47 2k5fA19 ASN 64 HB2 0.01 0.08 0.09 -0.04 2.88 3.02 2k5fA19 ASN 64 HB3 0.01 -0.10 0.09 -0.04 2.79 2.75 2k5fA19 ASN 64 HD21 0.01 -0.11 -0.07 -0.04 7.03 6.82 2k5fA19 ASN 64 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.60 2k5fA19 GLU 65 H 0.02 0.06 -0.24 -0.55 8.60 7.89 2k5fA19 GLU 65 HA 0.01 0.10 0.48 -0.75 4.29 4.13 2k5fA19 GLU 65 HB2 0.01 0.09 0.08 -0.04 2.09 2.22 2k5fA19 GLU 65 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 2k5fA19 GLU 65 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 2k5fA19 GLU 65 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 2k5fA19 ALA 66 H 0.03 0.27 -0.28 -0.55 8.40 7.87 2k5fA19 ALA 66 HA 0.03 0.02 0.26 -0.75 4.34 3.90 2k5fA19 ALA 66 HB3 0.07 0.02 -0.09 -0.04 1.41 1.38 2k5fA19 GLU 67 H 0.03 0.50 -0.27 -0.55 8.60 8.31 2k5fA19 GLU 67 HA 0.04 -0.01 0.61 -0.75 4.29 4.17 2k5fA19 GLU 67 HB2 0.01 0.11 0.10 -0.04 2.09 2.28 2k5fA19 GLU 67 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 2k5fA19 GLU 67 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2k5fA19 GLU 67 HG3 0.03 0.27 -0.06 -0.04 2.34 2.54 2k5fA19 GLY 68 H 0.01 0.26 -0.10 -0.55 8.43 8.05 2k5fA19 GLY 68 HA2 -0.01 -0.01 0.61 -0.51 4.01 4.10 2k5fA19 GLY 68 HA3 -0.00 0.41 0.51 -0.51 4.01 4.43 2k5fA19 ILE 69 H 0.02 0.35 -0.09 -0.55 8.25 7.98 2k5fA19 ILE 69 HA 0.01 -0.07 0.58 -0.75 4.18 3.94 2k5fA19 ILE 69 HB 0.02 -0.08 0.09 -0.04 1.89 1.88 2k5fA19 ILE 69 HG12 0.01 -0.07 -0.07 -0.04 1.49 1.31 2k5fA19 ILE 69 HG13 0.01 0.41 -0.07 -0.04 1.21 1.52 2k5fA19 ILE 69 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 2k5fA19 ILE 69 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.62 2k5fA19 THR 70 H 0.01 0.76 0.46 -0.55 8.28 8.96 2k5fA19 THR 70 HA 0.03 0.29 1.03 -0.75 4.39 4.98 2k5fA19 THR 70 HB 0.01 -0.17 0.18 -0.04 4.32 4.30 2k5fA19 THR 70 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2k5fA19 VAL 71 H 0.06 0.82 0.26 -0.55 8.24 8.82 2k5fA19 VAL 71 HA 0.06 0.07 1.07 -0.75 4.13 4.58 2k5fA19 VAL 71 HB 0.04 -0.04 -0.21 -0.04 2.12 1.87 2k5fA19 VAL 71 HG13 0.03 -0.03 -0.40 -0.04 0.97 0.52 2k5fA19 VAL 71 HG23 0.04 -0.01 -0.42 -0.04 0.95 0.52 2k5fA19 HIS 72 H 0.11 0.68 0.33 -0.55 8.41 8.99 2k5fA19 HIS 72 HA 0.03 0.20 0.91 -0.75 4.63 5.01 2k5fA19 HIS 72 HB2 0.02 0.06 0.01 -0.04 3.26 3.31 2k5fA19 HIS 72 HB3 0.02 -0.03 0.12 -0.04 3.20 3.27 2k5fA19 HIS 72 HD2 0.01 -0.10 -0.17 -0.04 6.97 6.67 2k5fA19 HIS 72 HE1 0.02 -0.05 0.03 -0.04 7.75 7.71 2k5fA19 ILE 73 H -0.36 0.18 0.14 -0.55 8.25 7.66 2k5fA19 ILE 73 HA -0.11 0.09 0.61 -0.75 4.18 4.02 2k5fA19 ILE 73 HB -0.23 0.07 0.19 -0.04 1.89 1.88 2k5fA19 ILE 73 HG12 -0.05 -0.00 -0.05 -0.04 1.49 1.35 2k5fA19 ILE 73 HG13 -0.09 -0.01 0.03 -0.04 1.21 1.10 2k5fA19 ILE 73 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.72 2k5fA19 ILE 73 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 2k5fA19 LEU 74 H -0.06 0.48 0.28 -0.55 8.37 8.52 2k5fA19 LEU 74 HA 0.01 0.11 0.57 -0.75 4.35 4.28 2k5fA19 LEU 74 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 2k5fA19 LEU 74 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 2k5fA19 LEU 74 HG 0.02 -0.08 -0.14 -0.04 1.64 1.39 2k5fA19 LEU 74 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 2k5fA19 LEU 74 HD23 0.07 0.01 -0.07 -0.04 0.89 0.87 2k5fA19 ALA 75 H -0.04 0.59 0.26 -0.55 8.40 8.66 2k5fA19 ALA 75 HA 0.00 0.07 0.37 -0.75 4.34 4.03 2k5fA19 ALA 75 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.37 2k5fA19 GLY 76 H 0.01 0.17 0.08 -0.55 8.43 8.13 2k5fA19 GLY 76 HA2 0.03 0.18 0.67 -0.51 4.01 4.38 2k5fA19 GLY 76 HA3 0.02 0.02 0.41 -0.51 4.01 3.94 2k5fA19 ASP 77 H -0.01 0.38 -0.85 -0.55 8.40 7.37 2k5fA19 ASP 77 HA 0.01 0.18 0.93 -0.75 4.63 4.99 2k5fA19 ASP 77 HB2 -0.01 -0.04 -0.16 -0.04 2.71 2.46 2k5fA19 ASP 77 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.68 2k5fA19 GLU 78 H 0.02 0.27 0.12 -0.55 8.60 8.47 2k5fA19 GLU 78 HA 0.02 0.16 0.74 -0.75 4.29 4.46 2k5fA19 GLU 78 HB2 0.10 -0.06 0.10 -0.04 2.09 2.19 2k5fA19 GLU 78 HB3 0.10 0.10 -0.18 -0.04 1.99 1.97 2k5fA19 GLU 78 HG2 0.05 -0.05 -0.17 -0.04 2.34 2.14 2k5fA19 GLU 78 HG3 0.06 0.04 -0.23 -0.04 2.34 2.17 2k5fA19 GLY 79 H 0.07 0.18 -0.01 -0.55 8.43 8.12 2k5fA19 GLY 79 HA2 0.11 0.06 0.40 -0.51 4.01 4.08 2k5fA19 GLY 79 HA3 0.10 0.04 0.43 -0.51 4.01 4.08 2k5fA19 HIS 80 H -0.07 0.12 -0.07 -0.55 8.41 7.84 2k5fA19 HIS 80 HA 0.06 0.17 0.54 -0.75 4.63 4.65 2k5fA19 HIS 80 HB2 0.06 0.08 0.05 -0.04 3.26 3.42 2k5fA19 HIS 80 HB3 0.04 0.12 -0.03 -0.04 3.20 3.29 2k5fA19 HIS 80 HD2 0.02 -0.07 -0.21 -0.04 6.97 6.67 2k5fA19 HIS 80 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2k5fA19 PRO 81 HA -0.07 -0.03 0.58 -0.51 4.44 4.41 2k5fA19 PRO 81 HB2 0.12 0.16 0.09 -0.04 2.28 2.61 2k5fA19 PRO 81 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 2k5fA19 PRO 81 HG2 0.09 0.11 0.12 -0.04 2.03 2.31 2k5fA19 PRO 81 HG3 0.02 -0.04 0.07 -0.04 2.03 2.04 2k5fA19 PRO 81 HD2 0.11 0.20 0.18 -0.04 3.68 4.13 2k5fA19 PRO 81 HD3 0.08 -0.07 -0.01 -0.04 3.65 3.61 2k5fA19 HIS 82 H -0.13 0.03 0.16 -0.55 8.41 7.92 2k5fA19 HIS 82 HA 0.03 -0.11 0.41 -0.75 4.63 4.20 2k5fA19 HIS 82 HB2 0.04 0.31 0.13 -0.04 3.26 3.71 2k5fA19 HIS 82 HB3 0.03 0.02 0.02 -0.04 3.20 3.23 2k5fA19 HIS 82 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 2k5fA19 HIS 82 HE1 0.01 -0.32 0.10 -0.04 7.75 7.50 2k5fA19 GLY 83 H 0.13 0.03 0.02 -0.55 8.43 8.07 2k5fA19 GLY 83 HA2 0.23 0.22 0.49 -0.51 4.01 4.44 2k5fA19 GLY 83 HA3 0.19 -0.08 0.37 -0.51 4.01 3.99 2k5fA19 TRP 84 H 0.30 0.12 0.13 -0.55 7.97 7.98 2k5fA19 TRP 84 HA 0.05 0.25 0.77 -0.75 4.62 4.95 2k5fA19 TRP 84 HB2 0.04 0.03 -0.02 -0.04 3.23 3.24 2k5fA19 TRP 84 HB3 0.04 0.00 0.05 -0.04 3.23 3.28 2k5fA19 TRP 84 HD1 0.05 0.04 -0.12 -0.04 7.22 7.16 2k5fA19 TRP 84 HE1 0.07 0.00 -0.02 -0.04 10.20 10.21 2k5fA19 TRP 84 HE3 0.04 0.08 -0.02 -0.04 7.59 7.64 2k5fA19 TRP 84 HZ2 0.04 -0.01 0.01 -0.04 7.44 7.44 2k5fA19 TRP 84 HZ3 0.02 0.03 0.01 -0.04 7.13 7.15 2k5fA19 TRP 84 HH2 0.03 0.00 0.01 -0.04 7.19 7.19 2k5fA19 PRO 85 HA -0.11 0.11 0.40 -0.51 4.44 4.34 2k5fA19 PRO 85 HB2 -0.27 -0.09 -0.00 -0.04 2.28 1.87 2k5fA19 PRO 85 HB3 -0.26 0.09 0.09 -0.04 2.02 1.90 2k5fA19 PRO 85 HG2 -1.16 -0.12 0.16 -0.04 2.03 0.86 2k5fA19 PRO 85 HG3 -0.65 0.11 0.10 -0.04 2.03 1.55 2k5fA19 PRO 85 HD2 -1.73 0.09 0.26 -0.04 3.68 2.26 2k5fA19 PRO 85 HD3 -0.47 0.25 0.17 -0.04 3.65 3.56 2k5fA19 GLY 86 H -0.43 0.06 -0.02 -0.55 8.43 7.49 2k5fA19 GLY 86 HA2 0.49 -0.01 0.21 -0.51 4.01 4.19 2k5fA19 GLY 86 HA3 0.19 0.26 0.71 -0.51 4.01 4.66 2k5fA19 PHE 87 H 0.04 -0.09 -0.06 -0.55 8.34 7.68 2k5fA19 PHE 87 HA -0.00 -0.07 0.35 -0.75 4.62 4.15 2k5fA19 PHE 87 HB2 0.14 -0.06 -0.09 -0.04 3.15 3.09 2k5fA19 PHE 87 HB3 0.10 0.26 0.12 -0.04 3.06 3.49 2k5fA19 PHE 87 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.18 2k5fA19 PHE 87 HE2 0.04 -0.06 -0.03 -0.04 7.38 7.29 2k5fA19 PHE 87 HZ 0.03 -0.03 -0.00 -0.04 7.32 7.28 2k5fA19 ARG 88 H -0.43 0.06 0.06 -0.55 8.46 7.59 2k5fA19 ARG 88 HA -0.18 0.12 0.60 -0.75 4.34 4.12 2k5fA19 ARG 88 HB2 -0.19 -0.03 0.06 -0.04 1.90 1.70 2k5fA19 ARG 88 HB3 -0.30 -0.03 0.11 -0.04 1.80 1.53 2k5fA19 ARG 88 HG2 -0.13 0.01 0.03 -0.04 1.67 1.54 2k5fA19 ARG 88 HG3 -0.13 -0.03 -0.01 -0.04 1.67 1.46 2k5fA19 ARG 88 HD2 -0.19 0.23 -0.59 -0.04 3.22 2.62 2k5fA19 ARG 88 HD3 -0.12 -0.01 -0.07 -0.04 3.22 2.98 2k5fA19 ARG 89 H -0.11 0.14 0.18 -0.55 8.46 8.11 2k5fA19 ARG 89 HA -0.02 0.06 0.40 -0.75 4.34 4.03 2k5fA19 ARG 89 HB2 0.12 0.08 0.09 -0.04 1.90 2.15 2k5fA19 ARG 89 HB3 0.03 -0.02 0.10 -0.04 1.80 1.86 2k5fA19 ARG 89 HG2 0.17 -0.02 -0.28 -0.04 1.67 1.49 2k5fA19 ARG 89 HG3 0.23 0.00 0.02 -0.04 1.67 1.88 2k5fA19 ARG 89 HD2 0.15 0.02 -0.01 -0.04 3.22 3.34 2k5fA19 ARG 89 HD3 0.18 -0.01 -0.05 -0.04 3.22 3.29 2k5fA19 ARG 90 H 0.08 0.24 0.22 -0.55 8.46 8.44 2k5fA19 ARG 90 HA -0.19 0.13 0.63 -0.75 4.34 4.15 2k5fA19 ARG 90 HB2 -0.07 -0.02 0.08 -0.04 1.90 1.84 2k5fA19 ARG 90 HB3 -0.11 0.10 -0.22 -0.04 1.80 1.53 2k5fA19 ARG 90 HG2 0.04 -0.04 -0.25 -0.04 1.67 1.38 2k5fA19 ARG 90 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.56 2k5fA19 ARG 90 HD2 -0.07 0.13 0.00 -0.04 3.22 3.24 2k5fA19 ARG 90 HD3 0.11 -0.08 0.20 -0.04 3.22 3.41 2k5fA19 HIS 91 H -0.25 0.32 0.18 -0.55 8.41 8.11 2k5fA19 HIS 91 HA 0.06 0.04 0.47 -0.75 4.63 4.44 2k5fA19 HIS 91 HB2 0.06 -0.05 0.03 -0.04 3.26 3.26 2k5fA19 HIS 91 HB3 0.06 0.17 -0.03 -0.04 3.20 3.36 2k5fA19 HIS 91 HD2 0.04 0.05 -0.31 -0.04 6.97 6.71 2k5fA19 HIS 91 HE1 0.02 0.02 -0.10 -0.04 7.75 7.65 2k5fA19 ARG 92 H 0.22 0.06 0.06 -0.55 8.46 8.26 2k5fA19 ARG 92 HA 0.16 0.19 0.57 -0.75 4.34 4.50 2k5fA19 ARG 92 HB2 0.06 0.10 -0.20 -0.04 1.90 1.81 2k5fA19 ARG 92 HB3 0.08 -0.17 0.04 -0.04 1.80 1.70 2k5fA19 ARG 92 HG2 0.05 0.05 -0.33 -0.04 1.67 1.40 2k5fA19 ARG 92 HG3 0.05 0.06 0.02 -0.04 1.67 1.75 2k5fA19 ARG 92 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 2k5fA19 ARG 92 HD3 0.01 -0.09 -0.08 -0.04 3.22 3.02 2k5fA19 PHE 93 H 0.18 0.04 0.12 -0.55 8.34 8.12 2k5fA19 PHE 93 HA 0.03 -0.07 0.40 -0.75 4.62 4.22 2k5fA19 PHE 93 HB2 0.03 -0.06 -0.02 -0.04 3.15 3.06 2k5fA19 PHE 93 HB3 0.02 0.26 0.16 -0.04 3.06 3.46 2k5fA19 PHE 93 HD2 0.01 0.02 0.03 -0.04 7.28 7.30 2k5fA19 PHE 93 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2k5fA19 PHE 93 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 2k5fA19 GLY 94 H -0.13 0.01 0.07 -0.55 8.43 7.83 2k5fA19 GLY 94 HA2 -0.11 0.19 0.44 -0.51 4.01 4.03 2k5fA19 GLY 94 HA3 -0.13 -0.03 0.25 -0.51 4.01 3.60 2k5fA19 LYS 95 H -0.40 -0.05 -0.00 -0.55 8.42 7.40 2k5fA19 LYS 95 HA -0.31 -0.05 0.35 -0.75 4.32 3.56 2k5fA19 LYS 95 HB2 -1.14 -0.05 -0.13 -0.04 1.87 0.50 2k5fA19 LYS 95 HB3 -0.38 0.27 0.09 -0.04 1.79 1.73 2k5fA19 LYS 95 HG2 -0.10 -0.00 -0.18 -0.04 1.46 1.14 2k5fA19 LYS 95 HG3 -0.10 -0.03 -0.05 -0.04 1.46 1.23 2k5fA19 LYS 95 HD2 0.20 -0.02 -0.04 -0.04 1.69 1.79 2k5fA19 LYS 95 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 2k5fA19 LYS 95 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.01 2k5fA19 LYS 95 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2k5fA19 ARG 96 H -0.11 0.07 0.07 -0.55 8.46 7.93 2k5fA19 ARG 96 HA -0.06 0.21 0.72 -0.75 4.34 4.45 2k5fA19 ARG 96 HB2 -0.06 -0.01 -0.05 -0.04 1.90 1.74 2k5fA19 ARG 96 HB3 -0.05 -0.03 0.07 -0.04 1.80 1.76 2k5fA19 ARG 96 HG2 -0.03 -0.01 -0.41 -0.04 1.67 1.19 2k5fA19 ARG 96 HG3 -0.03 0.04 -0.06 -0.04 1.67 1.58 2k5fA19 ARG 96 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 2k5fA19 ARG 96 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.05 2k5fA19 ALA 97 H -0.03 0.23 0.11 -0.55 8.40 8.16 2k5fA19 ALA 97 HA -0.01 0.15 0.88 -0.75 4.34 4.60 2k5fA19 ALA 97 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 2k5fA19 LEU 98 H -0.00 0.25 0.04 -0.55 8.37 8.11 2k5fA19 LEU 98 HA 0.01 0.15 0.84 -0.75 4.35 4.60 2k5fA19 LEU 98 HB2 -0.01 -0.02 -0.08 -0.04 1.64 1.49 2k5fA19 LEU 98 HB3 -0.00 0.01 0.07 -0.04 1.64 1.68 2k5fA19 LEU 98 HG 0.00 0.01 -0.03 -0.04 1.64 1.58 2k5fA19 LEU 98 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2k5fA19 LEU 98 HD23 0.03 0.02 -0.33 -0.04 0.89 0.57 2k5fA19 GLU 99 H 0.03 0.21 0.10 -0.55 8.60 8.39 2k5fA19 GLU 99 HA 0.05 0.10 0.69 -0.75 4.29 4.37 2k5fA19 GLU 99 HB2 0.03 0.01 0.17 -0.04 2.09 2.26 2k5fA19 GLU 99 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 2k5fA19 GLU 99 HG2 0.03 0.02 -0.07 -0.04 2.34 2.27 2k5fA19 GLU 99 HG3 0.02 0.02 -0.09 -0.04 2.34 2.25 2k5fA19 HIS 100 H 0.11 0.26 0.09 -0.55 8.41 8.33 2k5fA19 HIS 100 HA 0.03 0.12 0.82 -0.75 4.63 4.84 2k5fA19 HIS 100 HB2 -0.01 -0.00 -0.24 -0.04 3.26 2.97 2k5fA19 HIS 100 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.19 2k5fA19 HIS 100 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.91 2k5fA19 HIS 100 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.61 2k5fA19 HIS 101 H -0.09 0.15 0.06 -0.55 8.41 7.98 2k5fA19 HIS 101 HA -0.05 0.11 0.66 -0.75 4.63 4.60 2k5fA19 HIS 101 HB2 -0.05 0.03 0.06 -0.04 3.26 3.27 2k5fA19 HIS 101 HB3 -0.07 0.05 0.02 -0.04 3.20 3.16 2k5fA19 HIS 101 HD2 -0.01 0.06 0.05 -0.04 6.97 7.02 2k5fA19 HIS 101 HE1 -0.05 0.06 0.01 -0.04 7.75 7.73 2k5fA19 HIS 102 H -0.74 0.11 0.17 -0.55 8.41 7.40 2k5fA19 HIS 102 HA -0.19 0.14 0.38 -0.75 4.63 4.21 2k5fA19 HIS 102 HB2 -0.41 0.05 0.17 -0.04 3.26 3.03 2k5fA19 HIS 102 HB3 -0.65 -0.06 0.12 -0.04 3.20 2.56 2k5fA19 HIS 102 HD2 -0.17 0.02 0.03 -0.04 6.97 6.81 2k5fA19 HIS 102 HE1 -0.07 0.01 -0.01 -0.04 7.75 7.63 2k5fA19 HIS 103 H -0.28 0.03 -0.10 -0.55 8.41 7.52 2k5fA19 HIS 103 HA 0.13 -0.03 0.28 -0.75 4.63 4.26 2k5fA19 HIS 103 HB2 0.02 -0.05 -0.24 -0.04 3.26 2.95 2k5fA19 HIS 103 HB3 0.01 0.33 0.08 -0.04 3.20 3.57 2k5fA19 HIS 103 HD2 0.08 0.17 -0.13 -0.04 6.97 7.04 2k5fA19 HIS 103 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.72 2k5fA19 HIS 104 H 0.17 0.17 -1.14 -0.55 8.41 7.07 2k5fA19 HIS 104 HA 0.01 0.01 0.21 -0.75 4.63 4.11 2k5fA19 HIS 104 HB2 -0.16 0.33 0.08 -0.04 3.26 3.48 2k5fA19 HIS 104 HB3 -0.20 -0.19 0.20 -0.04 3.20 2.96 2k5fA19 HIS 104 HD2 -0.41 0.02 0.00 -0.04 6.97 6.54 2k5fA19 HIS 104 HE1 -0.17 0.00 -0.05 -0.04 7.75 7.49 2k5fA19 HIS 105 H -0.07 0.11 0.05 -0.55 8.41 7.96 2k5fA19 HIS 105 HA 0.13 0.17 0.30 -0.75 4.63 4.48 2k5fA19 HIS 105 HB2 0.05 0.00 0.10 -0.04 3.26 3.37 2k5fA19 HIS 105 HB3 0.06 0.03 0.07 -0.04 3.20 3.32 2k5fA19 HIS 105 HD2 0.11 0.07 -0.13 -0.04 6.97 6.97 2k5fA19 HIS 105 HE1 0.05 0.01 0.00 -0.04 7.75 7.76