============================================================================= 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. TYR 1 0.840 31.697 18.526 23.599 -99.200 -91.000 PHE 6 1.000 25.581 14.241 18.233 -99.200 -91.000 PHE 31 1.000 33.968 21.912 8.478 -99.200 -91.000 HIS 37 0.900 38.313 20.423 4.678 -99.200 -91.000 TYR 45 0.840 29.343 12.694 6.868 -99.200 -91.000 PHE 50 1.000 22.456 19.390 9.397 -99.200 -91.000 HIS 51 0.900 17.590 15.635 3.445 -99.200 -91.000 HIS 61 0.900 15.694 24.539 2.505 -99.200 -91.000 HIS 63 0.900 11.719 23.166 12.768 -99.200 -91.000 HIS 68 0.900 18.643 23.568 21.588 -99.200 -91.000 HIS 76 0.900 18.599 23.171 25.891 -99.200 -91.000 HIS 81 0.900 25.453 31.044 24.915 -99.200 -91.000 TYR 88 0.840 17.472 34.384 10.305 -99.200 -91.000 PHE 99 1.000 31.411 24.270 4.127 -99.200 -91.000 TRP 100 1.040 25.938 30.121 5.822 -99.200 -91.000 TRP6 100 1.020 24.878 30.473 7.914 -99.200 -91.000 HIS 102 0.900 27.827 20.344 10.305 -99.200 -91.000 TRP 105 1.040 25.838 25.385 14.026 -99.200 -91.000 TRP6 105 1.020 25.013 23.321 13.192 -99.200 -91.000 HIS 112 0.900 32.650 24.083 24.301 -99.200 -91.000 TYR 113 0.840 31.985 21.793 13.999 -99.200 -91.000 PHE 114 1.000 30.683 16.689 18.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1eB1 TYR 10 HA -0.08 -0.29 -0.18 -0.75 4.56 3.25 3k1eB1 TYR 10 HB2 -0.01 -0.07 -0.01 -0.04 3.06 2.94 3k1eB1 TYR 10 HB3 -0.00 0.05 -0.02 -0.04 2.98 2.97 3k1eB1 TYR 10 HD2 -0.01 0.01 -0.13 -0.04 7.15 6.97 3k1eB1 TYR 10 HE2 0.11 0.05 -0.02 -0.04 6.85 6.96 3k1eB1 PRO 11 HA -1.78 0.07 0.27 -0.51 4.44 2.49 3k1eB1 PRO 11 HB2 -0.68 -0.06 -0.12 -0.04 2.28 1.38 3k1eB1 PRO 11 HB3 -1.96 -0.00 0.02 -0.04 2.02 0.04 3k1eB1 PRO 11 HG2 -0.92 -0.04 -0.01 -0.04 2.03 1.02 3k1eB1 PRO 11 HG3 -1.51 0.12 -0.02 -0.04 2.03 0.58 3k1eB1 PRO 11 HD2 -0.31 0.00 0.16 -0.04 3.68 3.48 3k1eB1 PRO 11 HD3 -0.27 0.22 0.34 -0.04 3.65 3.90 3k1eB1 PRO 12 HA -0.05 0.26 0.47 -0.51 4.44 4.61 3k1eB1 PRO 12 HB2 0.03 -0.22 0.08 -0.04 2.28 2.12 3k1eB1 PRO 12 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 3k1eB1 PRO 12 HG2 -0.05 -0.01 0.07 -0.04 2.03 2.00 3k1eB1 PRO 12 HG3 0.03 0.11 0.03 -0.04 2.03 2.15 3k1eB1 PRO 12 HD2 -0.21 0.05 0.14 -0.04 3.68 3.63 3k1eB1 PRO 12 HD3 -0.63 0.20 0.17 -0.04 3.65 3.35 3k1eB1 PRO 13 HA -0.03 0.13 0.42 -0.51 4.44 4.45 3k1eB1 PRO 13 HB2 0.00 -0.05 0.08 -0.04 2.28 2.27 3k1eB1 PRO 13 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 3k1eB1 PRO 13 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 3k1eB1 PRO 13 HG3 -0.02 0.14 0.12 -0.04 2.03 2.23 3k1eB1 PRO 13 HD2 -0.00 0.03 0.26 -0.04 3.68 3.92 3k1eB1 PRO 13 HD3 -0.03 0.42 0.26 -0.04 3.65 4.25 3k1eB1 GLU 14 H 0.03 0.13 -0.18 -0.55 8.60 8.03 3k1eB1 GLU 14 HA 0.02 0.00 0.35 -0.75 4.29 3.91 3k1eB1 GLU 14 HB2 0.06 0.00 0.06 -0.04 2.09 2.17 3k1eB1 GLU 14 HB3 0.05 0.00 0.05 -0.04 1.99 2.05 3k1eB1 GLU 14 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 3k1eB1 GLU 14 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 3k1eB1 PHE 15 H 0.17 0.28 -0.27 -0.55 8.34 7.96 3k1eB1 PHE 15 HA 0.02 0.11 0.58 -0.75 4.62 4.57 3k1eB1 PHE 15 HB2 0.02 -0.07 0.13 -0.04 3.15 3.18 3k1eB1 PHE 15 HB3 -0.01 0.15 0.07 -0.04 3.06 3.23 3k1eB1 PHE 15 HD2 0.19 0.03 -0.03 -0.04 7.28 7.43 3k1eB1 PHE 15 HE2 0.05 0.06 -0.06 -0.04 7.38 7.39 3k1eB1 PHE 15 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 3k1eB1 LEU 16 H 0.06 0.41 -0.10 -0.55 8.37 8.18 3k1eB1 LEU 16 HA -0.06 -0.01 0.36 -0.75 4.35 3.88 3k1eB1 LEU 16 HB2 -0.03 0.13 0.11 -0.04 1.64 1.82 3k1eB1 LEU 16 HB3 -0.03 -0.03 0.00 -0.04 1.64 1.54 3k1eB1 LEU 16 HG -0.07 0.11 -0.19 -0.04 1.64 1.45 3k1eB1 LEU 16 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.76 3k1eB1 LEU 16 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 3k1eB1 GLU 17 H -0.02 0.46 -0.22 -0.55 8.60 8.26 3k1eB1 GLU 17 HA -0.03 0.04 0.44 -0.75 4.29 3.98 3k1eB1 GLU 17 HB2 -0.01 0.01 0.07 -0.04 2.09 2.11 3k1eB1 GLU 17 HB3 -0.01 0.04 0.14 -0.04 1.99 2.12 3k1eB1 GLU 17 HG2 -0.02 0.03 -0.27 -0.04 2.34 2.05 3k1eB1 GLU 17 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 3k1eB1 ALA 18 H -0.07 0.44 -0.10 -0.55 8.40 8.13 3k1eB1 ALA 18 HA -0.04 0.05 0.37 -0.75 4.34 3.97 3k1eB1 ALA 18 HB3 -0.05 0.02 0.15 -0.04 1.41 1.48 3k1eB1 MET 19 H -0.26 0.52 -0.22 -0.55 8.47 7.97 3k1eB1 MET 19 HA -0.18 0.00 0.44 -0.75 4.52 4.02 3k1eB1 MET 19 HB2 -0.25 0.17 0.09 -0.04 2.15 2.12 3k1eB1 MET 19 HB3 -0.15 0.00 -0.03 -0.04 2.03 1.80 3k1eB1 MET 19 HG2 -1.05 0.00 0.01 -0.04 2.63 1.55 3k1eB1 MET 19 HG3 -0.80 -0.04 -0.07 -0.04 2.56 1.60 3k1eB1 MET 19 HE3 -0.15 0.02 -0.04 -0.04 2.10 1.89 3k1eB1 LYS 20 H -0.08 0.46 -0.28 -0.55 8.42 7.96 3k1eB1 LYS 20 HA -0.02 -0.06 0.28 -0.75 4.32 3.77 3k1eB1 LYS 20 HB2 -0.03 0.09 0.16 -0.04 1.87 2.05 3k1eB1 LYS 20 HB3 -0.03 0.18 0.15 -0.04 1.79 2.05 3k1eB1 LYS 20 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.44 3k1eB1 LYS 20 HG3 -0.01 -0.03 -0.21 -0.04 1.46 1.17 3k1eB1 LYS 20 HD2 0.00 -0.15 0.10 -0.04 1.69 1.60 3k1eB1 LYS 20 HD3 -0.00 0.04 0.03 -0.04 1.68 1.70 3k1eB1 LYS 20 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.98 3k1eB1 LYS 20 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3k1eB1 PRO 21 HA -0.00 0.03 0.48 -0.51 4.44 4.44 3k1eB1 PRO 21 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.27 3k1eB1 PRO 21 HB3 -0.01 0.03 0.10 -0.04 2.02 2.11 3k1eB1 PRO 21 HG2 -0.02 0.12 0.05 -0.04 2.03 2.13 3k1eB1 PRO 21 HG3 -0.02 0.06 0.07 -0.04 2.03 2.09 3k1eB1 PRO 21 HD2 -0.05 0.21 -0.39 -0.04 3.68 3.41 3k1eB1 PRO 21 HD3 -0.03 0.16 0.10 -0.04 3.65 3.84 3k1eB1 LEU 22 H -0.03 0.35 -0.30 -0.55 8.37 7.84 3k1eB1 LEU 22 HA -0.01 0.00 0.48 -0.75 4.35 4.06 3k1eB1 LEU 22 HB2 -0.06 0.00 0.17 -0.04 1.64 1.71 3k1eB1 LEU 22 HB3 -0.07 0.00 -0.00 -0.04 1.64 1.53 3k1eB1 LEU 22 HG -0.01 0.00 -0.08 -0.04 1.64 1.51 3k1eB1 LEU 22 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.86 3k1eB1 LEU 22 HD23 -0.02 0.04 -0.13 -0.04 0.89 0.74 3k1eB1 ARG 23 H -0.00 0.68 0.02 -0.55 8.46 8.60 3k1eB1 ARG 23 HA 0.20 0.03 0.46 -0.75 4.34 4.28 3k1eB1 ARG 23 HB2 0.10 -0.00 0.04 -0.04 1.90 2.00 3k1eB1 ARG 23 HB3 0.04 0.17 0.13 -0.04 1.80 2.10 3k1eB1 ARG 23 HG2 0.06 -0.01 -0.29 -0.04 1.67 1.39 3k1eB1 ARG 23 HG3 0.15 -0.02 -0.04 -0.04 1.67 1.72 3k1eB1 ARG 23 HD2 0.07 -0.10 -0.04 -0.04 3.22 3.11 3k1eB1 ARG 23 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 3k1eB1 GLU 24 H 0.03 0.57 -0.14 -0.55 8.60 8.51 3k1eB1 GLU 24 HA 0.03 0.00 0.34 -0.75 4.29 3.90 3k1eB1 GLU 24 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 3k1eB1 GLU 24 HB3 0.01 0.00 0.16 -0.04 1.99 2.12 3k1eB1 GLU 24 HG2 0.01 0.02 -0.14 -0.04 2.34 2.19 3k1eB1 GLU 24 HG3 0.01 -0.05 0.00 -0.04 2.34 2.26 3k1eB1 ILE 25 H 0.02 0.48 -0.15 -0.55 8.25 8.05 3k1eB1 ILE 25 HA 0.02 0.04 0.37 -0.75 4.18 3.86 3k1eB1 ILE 25 HB 0.01 0.08 0.21 -0.04 1.89 2.15 3k1eB1 ILE 25 HG12 0.01 -0.03 0.06 -0.04 1.49 1.49 3k1eB1 ILE 25 HG13 0.01 0.03 0.12 -0.04 1.21 1.33 3k1eB1 ILE 25 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 3k1eB1 ILE 25 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 3k1eB1 CYS 26 H 0.06 0.52 -0.21 -0.55 8.50 8.32 3k1eB1 CYS 26 HA 0.05 0.02 0.31 -0.75 4.58 4.20 3k1eB1 CYS 26 HB2 0.05 0.11 0.12 -0.04 2.97 3.21 3k1eB1 CYS 26 HB3 0.00 -0.06 0.05 -0.04 2.97 2.92 3k1eB1 ILE 27 H 0.15 0.74 -0.01 -0.55 8.25 8.58 3k1eB1 ILE 27 HA 0.02 -0.07 0.52 -0.75 4.18 3.91 3k1eB1 ILE 27 HB 0.02 0.09 0.10 -0.04 1.89 2.07 3k1eB1 ILE 27 HG12 -0.24 -0.06 -0.07 -0.04 1.49 1.08 3k1eB1 ILE 27 HG13 0.05 0.08 0.03 -0.04 1.21 1.33 3k1eB1 ILE 27 HG23 -0.04 0.03 -0.13 -0.04 0.93 0.74 3k1eB1 ILE 27 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.67 3k1eB1 LYS 28 H 0.04 0.44 -0.20 -0.55 8.42 8.15 3k1eB1 LYS 28 HA 0.01 0.02 0.39 -0.75 4.32 3.98 3k1eB1 LYS 28 HB2 0.01 0.01 0.13 -0.04 1.87 1.99 3k1eB1 LYS 28 HB3 0.02 0.18 0.17 -0.04 1.79 2.11 3k1eB1 LYS 28 HG2 0.01 0.01 -0.14 -0.04 1.46 1.30 3k1eB1 LYS 28 HG3 0.01 -0.04 0.05 -0.04 1.46 1.43 3k1eB1 LYS 29 H 0.03 0.40 -0.10 -0.55 8.42 8.20 3k1eB1 LYS 29 HA 0.01 0.05 0.38 -0.75 4.32 4.00 3k1eB1 LYS 29 HB2 0.01 0.08 0.10 -0.04 1.87 2.03 3k1eB1 LYS 29 HB3 0.02 -0.00 0.10 -0.04 1.79 1.87 3k1eB1 LYS 29 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.30 3k1eB1 LYS 29 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.46 3k1eB1 THR 30 H 0.04 0.37 -0.22 -0.55 8.28 7.93 3k1eB1 THR 30 HA 0.01 0.16 0.54 -0.75 4.39 4.35 3k1eB1 THR 30 HB 0.04 -0.09 0.06 -0.04 4.32 4.29 3k1eB1 THR 30 HG23 0.05 0.00 -0.25 -0.04 1.22 0.98 3k1eB1 GLY 31 H 0.01 0.54 -0.03 -0.55 8.43 8.40 3k1eB1 GLY 31 HA2 -0.01 0.10 0.30 -0.51 4.01 3.89 3k1eB1 GLY 31 HA3 -0.01 0.03 0.42 -0.51 4.01 3.94 3k1eB1 VAL 32 H -0.03 0.06 -0.26 -0.55 8.24 7.47 3k1eB1 VAL 32 HA -0.04 -0.07 0.25 -0.75 4.13 3.51 3k1eB1 VAL 32 HB -0.06 0.06 -0.25 -0.04 2.12 1.83 3k1eB1 VAL 32 HG13 -0.48 0.01 -0.15 -0.04 0.97 0.32 3k1eB1 VAL 32 HG23 -0.14 0.01 -0.09 -0.04 0.95 0.69 3k1eB1 THR 33 H -0.04 0.00 0.16 -0.55 8.28 7.86 3k1eB1 THR 33 HA -0.04 0.27 0.71 -0.75 4.39 4.58 3k1eB1 THR 33 HB -0.02 -0.03 0.14 -0.04 4.32 4.38 3k1eB1 THR 33 HG23 -0.01 0.06 0.05 -0.04 1.22 1.28 3k1eB1 GLU 34 H -0.04 0.26 0.15 -0.55 8.60 8.42 3k1eB1 GLU 34 HA -0.07 0.11 0.49 -0.75 4.29 4.07 3k1eB1 GLU 34 HB2 -0.02 -0.00 0.12 -0.04 2.09 2.15 3k1eB1 GLU 34 HB3 -0.01 0.05 0.01 -0.04 1.99 1.99 3k1eB1 GLU 34 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 3k1eB1 GLU 34 HG3 -0.04 0.02 0.05 -0.04 2.34 2.34 3k1eB1 GLU 35 H -0.01 0.09 -0.18 -0.55 8.60 7.96 3k1eB1 GLU 35 HA 0.02 0.13 0.36 -0.75 4.29 4.04 3k1eB1 GLU 35 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.05 3k1eB1 GLU 35 HB3 0.00 0.09 0.03 -0.04 1.99 2.07 3k1eB1 GLU 35 HG2 -0.00 0.10 0.01 -0.04 2.34 2.41 3k1eB1 GLU 35 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 3k1eB1 ALA 36 H 0.02 0.04 -0.26 -0.55 8.40 7.65 3k1eB1 ALA 36 HA 0.14 0.10 0.37 -0.75 4.34 4.20 3k1eB1 ALA 36 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 3k1eB1 ILE 37 H 0.00 0.33 -0.33 -0.55 8.25 7.71 3k1eB1 ILE 37 HA 0.09 0.04 0.33 -0.75 4.18 3.90 3k1eB1 ILE 37 HB -0.03 0.14 0.12 -0.04 1.89 2.08 3k1eB1 ILE 37 HG12 -0.28 0.01 -0.07 -0.04 1.49 1.10 3k1eB1 ILE 37 HG13 -0.25 -0.03 -0.05 -0.04 1.21 0.83 3k1eB1 ILE 37 HG23 0.09 -0.01 -0.24 -0.04 0.93 0.73 3k1eB1 ILE 37 HD13 -0.53 -0.01 -0.11 -0.04 0.88 0.18 3k1eB1 ILE 38 H 0.07 0.40 -0.10 -0.55 8.25 8.07 3k1eB1 ILE 38 HA 0.12 0.00 0.39 -0.75 4.18 3.94 3k1eB1 ILE 38 HB 0.06 0.00 0.13 -0.04 1.89 2.04 3k1eB1 ILE 38 HG12 0.06 0.00 0.03 -0.04 1.49 1.54 3k1eB1 ILE 38 HG13 0.05 0.00 0.07 -0.04 1.21 1.28 3k1eB1 ILE 38 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 3k1eB1 ILE 38 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 3k1eB1 GLU 39 H 0.13 0.59 -0.16 -0.55 8.60 8.62 3k1eB1 GLU 39 HA 0.10 0.03 0.44 -0.75 4.29 4.10 3k1eB1 GLU 39 HB2 0.17 0.04 0.13 -0.04 2.09 2.39 3k1eB1 GLU 39 HB3 0.04 0.02 -0.06 -0.04 1.99 1.95 3k1eB1 GLU 39 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3k1eB1 GLU 39 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 3k1eB1 PHE 40 H 0.44 0.46 -0.16 -0.55 8.34 8.54 3k1eB1 PHE 40 HA 0.17 0.17 0.37 -0.75 4.62 4.58 3k1eB1 PHE 40 HB2 0.02 -0.05 0.09 -0.04 3.15 3.17 3k1eB1 PHE 40 HB3 0.13 0.03 0.03 -0.04 3.06 3.21 3k1eB1 PHE 40 HD2 -0.04 0.00 -0.12 -0.04 7.28 7.08 3k1eB1 PHE 40 HE2 -0.12 0.03 -0.08 -0.04 7.38 7.17 3k1eB1 PHE 40 HZ -0.50 -0.05 -0.14 -0.04 7.32 6.59 3k1eB1 SER 41 H 0.30 0.39 -0.19 -0.55 8.46 8.41 3k1eB1 SER 41 HA 0.46 -0.05 0.23 -0.75 4.49 4.38 3k1eB1 SER 41 HB2 0.24 0.07 0.20 -0.04 3.95 4.42 3k1eB1 SER 41 HB3 0.19 0.01 0.20 -0.04 3.93 4.29 3k1eB1 ASP 42 H 0.14 0.29 -0.18 -0.55 8.40 8.11 3k1eB1 ASP 42 HA 0.12 0.30 0.83 -0.75 4.63 5.13 3k1eB1 ASP 42 HB2 0.08 -0.02 0.03 -0.04 2.71 2.76 3k1eB1 ASP 42 HB3 0.07 -0.04 0.08 -0.04 2.70 2.77 3k1eB1 GLY 43 H 0.07 0.40 -0.08 -0.55 8.43 8.27 3k1eB1 GLY 43 HA2 0.02 0.11 0.75 -0.51 4.01 4.39 3k1eB1 GLY 43 HA3 0.03 -0.13 0.40 -0.51 4.01 3.80 3k1eB1 LYS 44 H 0.02 -0.01 0.10 -0.55 8.42 7.97 3k1eB1 LYS 44 HA -0.05 0.11 0.49 -0.75 4.32 4.11 3k1eB1 LYS 44 HB2 0.03 -0.06 0.00 -0.04 1.87 1.80 3k1eB1 LYS 44 HB3 0.01 0.07 0.04 -0.04 1.79 1.87 3k1eB1 LYS 44 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 3k1eB1 LYS 44 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 3k1eB1 LYS 44 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3k1eB1 LYS 44 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3k1eB1 LYS 44 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 3k1eB1 LYS 44 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3k1eB1 VAL 45 H -0.10 0.10 0.13 -0.55 8.24 7.81 3k1eB1 VAL 45 HA -0.45 0.11 0.54 -0.75 4.13 3.57 3k1eB1 VAL 45 HB -0.05 -0.05 0.11 -0.04 2.12 2.10 3k1eB1 VAL 45 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.85 3k1eB1 VAL 45 HG23 -0.29 0.03 0.03 -0.04 0.95 0.68 3k1eB1 HIS 46 H 0.20 0.25 0.19 -0.55 8.41 8.51 3k1eB1 HIS 46 HA 0.15 0.13 0.50 -0.75 4.63 4.65 3k1eB1 HIS 46 HB2 0.10 -0.04 0.04 -0.04 3.26 3.31 3k1eB1 HIS 46 HB3 0.09 0.12 -0.24 -0.04 3.20 3.13 3k1eB1 HIS 46 HD2 0.15 0.32 -0.25 -0.04 6.97 7.15 3k1eB1 HIS 46 HE1 0.10 -0.16 -0.08 -0.04 7.75 7.56 3k1eB1 GLU 47 H 0.17 0.24 0.10 -0.55 8.60 8.56 3k1eB1 GLU 47 HA -0.27 0.12 0.82 -0.75 4.29 4.21 3k1eB1 GLU 47 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 3k1eB1 GLU 47 HB3 -0.26 -0.04 -0.01 -0.04 1.99 1.64 3k1eB1 GLU 47 HG2 -0.02 0.06 -0.20 -0.04 2.34 2.14 3k1eB1 GLU 47 HG3 0.08 0.03 -0.10 -0.04 2.34 2.31 3k1eB1 ASP 48 H -0.16 0.31 0.13 -0.55 8.40 8.13 3k1eB1 ASP 48 HA 0.03 0.21 0.63 -0.75 4.63 4.74 3k1eB1 ASP 48 HB2 0.24 0.17 -0.01 -0.04 2.71 3.07 3k1eB1 ASP 48 HB3 0.06 -0.01 0.09 -0.04 2.70 2.79 3k1eB1 GLU 49 H -0.03 0.26 0.11 -0.55 8.60 8.39 3k1eB1 GLU 49 HA -0.10 0.07 0.27 -0.75 4.29 3.78 3k1eB1 GLU 49 HB2 -0.04 0.06 0.14 -0.04 2.09 2.21 3k1eB1 GLU 49 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 3k1eB1 GLU 49 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 3k1eB1 GLU 49 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.26 3k1eB1 ASN 50 H -0.02 0.11 -0.06 -0.55 8.53 8.01 3k1eB1 ASN 50 HA -0.00 0.16 0.47 -0.75 4.76 4.63 3k1eB1 ASN 50 HB2 -0.01 -0.11 -0.02 -0.04 2.88 2.70 3k1eB1 ASN 50 HB3 -0.01 0.08 -0.19 -0.04 2.79 2.63 3k1eB1 ASN 50 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 3k1eB1 ASN 50 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 3k1eB1 LEU 51 H -0.02 0.05 -0.36 -0.55 8.37 7.50 3k1eB1 LEU 51 HA 0.01 0.06 0.38 -0.75 4.35 4.04 3k1eB1 LEU 51 HB2 -0.00 -0.07 0.03 -0.04 1.64 1.55 3k1eB1 LEU 51 HB3 -0.07 0.17 0.13 -0.04 1.64 1.83 3k1eB1 LEU 51 HG -0.19 0.01 -0.21 -0.04 1.64 1.21 3k1eB1 LEU 51 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3k1eB1 LEU 51 HD23 -0.28 0.02 -0.04 -0.04 0.89 0.55 3k1eB1 LYS 52 H -0.06 0.38 -0.20 -0.55 8.42 7.98 3k1eB1 LYS 52 HA 0.06 0.06 0.38 -0.75 4.32 4.06 3k1eB1 LYS 52 HB2 -0.06 0.15 0.11 -0.04 1.87 2.02 3k1eB1 LYS 52 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 3k1eB1 LYS 52 HG2 -0.37 0.01 0.06 -0.04 1.46 1.11 3k1eB1 LYS 52 HG3 -0.30 0.20 0.07 -0.04 1.46 1.39 3k1eB1 LYS 52 HD2 -0.20 -0.04 -0.07 -0.04 1.69 1.34 3k1eB1 LYS 52 HD3 -0.25 -0.03 -0.04 -0.04 1.68 1.31 3k1eB1 LYS 52 HE2 -1.73 0.05 -0.01 -0.04 2.99 1.26 3k1eB1 LYS 52 HE3 -0.50 -0.06 -0.14 -0.04 2.99 2.26 3k1eB1 CYS 53 H 0.01 0.35 -0.17 -0.55 8.50 8.14 3k1eB1 CYS 53 HA 0.02 -0.04 0.55 -0.75 4.58 4.35 3k1eB1 CYS 53 HB2 0.01 0.13 0.16 -0.04 2.97 3.22 3k1eB1 CYS 53 HB3 -0.00 0.03 0.05 -0.04 2.97 3.01 3k1eB1 TYR 54 H 0.12 0.61 -0.12 -0.55 8.29 8.34 3k1eB1 TYR 54 HA -0.05 0.04 0.51 -0.75 4.56 4.31 3k1eB1 TYR 54 HB2 -0.04 -0.03 0.04 -0.04 3.06 2.99 3k1eB1 TYR 54 HB3 -0.08 0.16 0.18 -0.04 2.98 3.20 3k1eB1 TYR 54 HD2 -0.08 0.04 -0.22 -0.04 7.15 6.85 3k1eB1 TYR 54 HE2 -0.04 0.06 -0.07 -0.04 6.85 6.76 3k1eB1 MET 55 H -0.01 0.63 -0.12 -0.55 8.47 8.42 3k1eB1 MET 55 HA -0.45 0.03 0.40 -0.75 4.52 3.74 3k1eB1 MET 55 HB2 -0.04 0.15 0.15 -0.04 2.15 2.37 3k1eB1 MET 55 HB3 -0.10 -0.02 -0.10 -0.04 2.03 1.77 3k1eB1 MET 55 HG2 -0.89 -0.00 -0.01 -0.04 2.63 1.70 3k1eB1 MET 55 HG3 -0.20 0.08 0.03 -0.04 2.56 2.43 3k1eB1 MET 55 HE3 -0.94 0.01 -0.07 -0.04 2.10 1.07 3k1eB1 ASN 56 H 0.01 0.44 -0.13 -0.55 8.53 8.31 3k1eB1 ASN 56 HA 0.34 0.02 0.43 -0.75 4.76 4.80 3k1eB1 ASN 56 HB2 0.12 -0.01 -0.06 -0.04 2.88 2.89 3k1eB1 ASN 56 HB3 0.03 0.11 0.13 -0.04 2.79 3.02 3k1eB1 ASN 56 HD21 -0.25 0.02 -0.09 -0.04 7.03 6.67 3k1eB1 ASN 56 HD22 -0.09 0.05 -0.07 -0.04 7.74 7.59 3k1eB1 CYS 57 H -0.07 0.57 -0.21 -0.55 8.50 8.25 3k1eB1 CYS 57 HA -0.03 -0.02 0.35 -0.75 4.58 4.12 3k1eB1 CYS 57 HB2 -0.05 0.06 0.14 -0.04 2.97 3.08 3k1eB1 CYS 57 HB3 -0.12 0.13 0.23 -0.04 2.97 3.17 3k1eB1 LEU 58 H -0.32 0.61 -0.13 -0.55 8.37 7.98 3k1eB1 LEU 58 HA -0.14 -0.02 0.39 -0.75 4.35 3.82 3k1eB1 LEU 58 HB2 -0.46 0.16 0.08 -0.04 1.64 1.37 3k1eB1 LEU 58 HB3 -0.23 -0.04 -0.05 -0.04 1.64 1.28 3k1eB1 LEU 58 HG -0.95 0.20 -0.01 -0.04 1.64 0.84 3k1eB1 LEU 58 HD13 -0.41 0.01 -0.06 -0.04 0.93 0.42 3k1eB1 LEU 58 HD23 -0.26 -0.02 -0.17 -0.04 0.89 0.40 3k1eB1 PHE 59 H -0.08 0.43 -0.28 -0.55 8.34 7.86 3k1eB1 PHE 59 HA 0.09 0.06 0.38 -0.75 4.62 4.38 3k1eB1 PHE 59 HB2 0.13 0.17 0.14 -0.04 3.15 3.54 3k1eB1 PHE 59 HB3 0.07 -0.07 -0.11 -0.04 3.06 2.90 3k1eB1 PHE 59 HD2 0.15 -0.03 -0.02 -0.04 7.28 7.33 3k1eB1 PHE 59 HE2 0.28 -0.02 -0.02 -0.04 7.38 7.59 3k1eB1 PHE 59 HZ 0.08 0.01 -0.02 -0.04 7.32 7.35 3k1eB1 HIS 60 H 0.33 0.53 -0.10 -0.55 8.41 8.63 3k1eB1 HIS 60 HA 0.08 0.00 0.37 -0.75 4.63 4.33 3k1eB1 HIS 60 HB2 0.03 0.00 0.18 -0.04 3.26 3.44 3k1eB1 HIS 60 HB3 0.03 0.00 -0.04 -0.04 3.20 3.15 3k1eB1 HIS 60 HD2 0.10 0.18 0.02 -0.04 6.97 7.22 3k1eB1 HIS 60 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 3k1eB1 GLU 61 H 0.11 0.69 -0.03 -0.55 8.60 8.82 3k1eB1 GLU 61 HA 0.06 0.07 0.43 -0.75 4.29 4.09 3k1eB1 GLU 61 HB2 0.00 0.03 0.12 -0.04 2.09 2.21 3k1eB1 GLU 61 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 3k1eB1 GLU 61 HG2 0.03 0.10 0.06 -0.04 2.34 2.49 3k1eB1 GLU 61 HG3 0.00 -0.06 0.00 -0.04 2.34 2.25 3k1eB1 ALA 62 H 0.08 0.41 -0.37 -0.55 8.40 7.97 3k1eB1 ALA 62 HA 0.04 0.07 0.52 -0.75 4.34 4.21 3k1eB1 ALA 62 HB3 0.10 -0.02 0.07 -0.04 1.41 1.52 3k1eB1 LYS 63 H 0.06 0.29 -0.62 -0.55 8.42 7.59 3k1eB1 LYS 63 HA 0.02 0.01 0.32 -0.75 4.32 3.91 3k1eB1 LYS 63 HB2 0.02 0.15 0.04 -0.04 1.87 2.04 3k1eB1 LYS 63 HB3 0.01 -0.07 0.18 -0.04 1.79 1.87 3k1eB1 LYS 63 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 3k1eB1 LYS 63 HG3 0.03 0.14 -0.26 -0.04 1.46 1.32 3k1eB1 LYS 63 HD2 0.02 0.00 -0.02 -0.04 1.69 1.64 3k1eB1 LYS 63 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3k1eB1 LYS 63 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 3k1eB1 LYS 63 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 3k1eB1 VAL 64 H 0.08 0.41 -0.12 -0.55 8.24 8.07 3k1eB1 VAL 64 HA 0.03 0.22 0.81 -0.75 4.13 4.44 3k1eB1 VAL 64 HB 0.09 -0.13 0.05 -0.04 2.12 2.09 3k1eB1 VAL 64 HG13 0.10 0.07 -0.31 -0.04 0.97 0.79 3k1eB1 VAL 64 HG23 0.24 0.02 -0.04 -0.04 0.95 1.13 3k1eB1 VAL 65 H -0.02 0.21 -0.20 -0.55 8.24 7.68 3k1eB1 VAL 65 HA -0.01 0.08 0.84 -0.75 4.13 4.28 3k1eB1 VAL 65 HB -0.17 -0.11 -0.35 -0.04 2.12 1.44 3k1eB1 VAL 65 HG13 -0.18 -0.01 -0.45 -0.04 0.97 0.30 3k1eB1 VAL 65 HG23 -0.29 0.03 -0.11 -0.04 0.95 0.54 3k1eB1 ASP 66 H 0.04 0.67 0.13 -0.55 8.40 8.69 3k1eB1 ASP 66 HA 0.06 0.22 0.63 -0.75 4.63 4.79 3k1eB1 ASP 66 HB2 0.08 -0.06 0.18 -0.04 2.71 2.87 3k1eB1 ASP 66 HB3 0.13 0.07 0.04 -0.04 2.70 2.90 3k1eB1 ASP 67 H 0.05 0.17 0.14 -0.55 8.40 8.21 3k1eB1 ASP 67 HA 0.02 0.17 0.31 -0.75 4.63 4.38 3k1eB1 ASP 67 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 3k1eB1 ASP 67 HB3 0.03 0.04 0.12 -0.04 2.70 2.84 3k1eB1 THR 68 H 0.08 -0.04 -0.31 -0.55 8.28 7.46 3k1eB1 THR 68 HA 0.05 0.30 0.90 -0.75 4.39 4.89 3k1eB1 THR 68 HB 0.14 0.04 0.13 -0.04 4.32 4.59 3k1eB1 THR 68 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 3k1eB1 GLY 69 H 0.01 0.39 -0.30 -0.55 8.43 7.98 3k1eB1 GLY 69 HA2 -0.23 0.10 0.19 -0.51 4.01 3.56 3k1eB1 GLY 69 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 3k1eB1 HIS 70 H 0.08 -0.04 -0.30 -0.55 8.41 7.61 3k1eB1 HIS 70 HA -0.02 0.11 0.58 -0.75 4.63 4.54 3k1eB1 HIS 70 HB2 -0.04 -0.09 -0.02 -0.04 3.26 3.08 3k1eB1 HIS 70 HB3 -0.06 0.13 -0.01 -0.04 3.20 3.22 3k1eB1 HIS 70 HD2 -0.04 0.00 -0.09 -0.04 6.97 6.80 3k1eB1 HIS 70 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.67 3k1eB1 VAL 71 H -0.05 0.12 0.11 -0.55 8.24 7.86 3k1eB1 VAL 71 HA -0.12 0.16 0.42 -0.75 4.13 3.83 3k1eB1 VAL 71 HB -0.22 -0.01 0.09 -0.04 2.12 1.94 3k1eB1 VAL 71 HG13 -0.19 0.01 -0.24 -0.04 0.97 0.50 3k1eB1 VAL 71 HG23 -0.92 0.00 0.01 -0.04 0.95 0.00 3k1eB1 HIS 72 H 0.07 0.73 0.36 -0.55 8.41 9.03 3k1eB1 HIS 72 HA -0.02 0.11 0.79 -0.75 4.63 4.75 3k1eB1 HIS 72 HB2 -0.01 0.03 -0.11 -0.04 3.26 3.13 3k1eB1 HIS 72 HB3 -0.01 0.01 0.06 -0.04 3.20 3.22 3k1eB1 HIS 72 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.90 3k1eB1 HIS 72 HE1 0.00 0.05 -0.01 -0.04 7.75 7.74 3k1eB1 LEU 73 H -0.10 0.28 0.07 -0.55 8.37 8.07 3k1eB1 LEU 73 HA 0.06 0.08 0.23 -0.75 4.35 3.96 3k1eB1 LEU 73 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 3k1eB1 LEU 73 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 3k1eB1 LEU 73 HG -0.03 0.02 0.00 -0.04 1.64 1.59 3k1eB1 LEU 73 HD13 -0.02 0.04 0.08 -0.04 0.93 0.99 3k1eB1 LEU 73 HD23 0.19 -0.00 -0.03 -0.04 0.89 1.01 3k1eB1 GLU 74 H 0.20 0.08 -0.20 -0.55 8.60 8.13 3k1eB1 GLU 74 HA 0.10 0.12 0.58 -0.75 4.29 4.34 3k1eB1 GLU 74 HB2 0.33 -0.02 0.01 -0.04 2.09 2.37 3k1eB1 GLU 74 HB3 0.12 0.05 -0.02 -0.04 1.99 2.10 3k1eB1 GLU 74 HG2 0.05 0.05 0.00 -0.04 2.34 2.40 3k1eB1 GLU 74 HG3 0.06 -0.07 0.02 -0.04 2.34 2.31 3k1eB1 LYS 75 H 0.28 0.08 -0.18 -0.55 8.42 8.05 3k1eB1 LYS 75 HA -0.01 0.07 0.46 -0.75 4.32 4.08 3k1eB1 LYS 75 HB2 0.04 0.14 0.11 -0.04 1.87 2.12 3k1eB1 LYS 75 HB3 -0.01 0.13 0.03 -0.04 1.79 1.89 3k1eB1 LYS 75 HG2 -0.21 0.03 0.01 -0.04 1.46 1.25 3k1eB1 LYS 75 HG3 -0.64 -0.14 0.00 -0.04 1.46 0.64 3k1eB1 LYS 75 HD2 -0.06 -0.06 -0.25 -0.04 1.69 1.28 3k1eB1 LYS 75 HD3 -0.09 0.18 -0.03 -0.04 1.68 1.71 3k1eB1 LYS 75 HE2 -0.24 0.00 -0.03 -0.04 2.99 2.69 3k1eB1 LYS 75 HE3 -0.61 -0.11 -0.07 -0.04 2.99 2.16 3k1eB1 LEU 76 H 0.10 0.50 -0.11 -0.55 8.37 8.31 3k1eB1 LEU 76 HA 0.11 0.07 0.40 -0.75 4.35 4.17 3k1eB1 LEU 76 HB2 0.10 0.02 0.05 -0.04 1.64 1.77 3k1eB1 LEU 76 HB3 0.08 0.05 0.12 -0.04 1.64 1.85 3k1eB1 LEU 76 HG -0.00 0.01 -0.34 -0.04 1.64 1.27 3k1eB1 LEU 76 HD13 0.23 -0.01 -0.04 -0.04 0.93 1.08 3k1eB1 LEU 76 HD23 0.11 -0.00 -0.06 -0.04 0.89 0.89 3k1eB1 HIS 77 H 0.12 0.53 -0.14 -0.55 8.41 8.37 3k1eB1 HIS 77 HA -0.12 -0.01 0.36 -0.75 4.63 4.11 3k1eB1 HIS 77 HB2 -0.09 0.15 0.17 -0.04 3.26 3.46 3k1eB1 HIS 77 HB3 -0.07 0.05 0.10 -0.04 3.20 3.24 3k1eB1 HIS 77 HD2 -0.24 -0.02 -0.02 -0.04 6.97 6.64 3k1eB1 HIS 77 HE1 -1.19 -0.02 -0.04 -0.04 7.75 6.45 3k1eB1 ASP 78 H 0.05 0.53 -0.23 -0.55 8.40 8.20 3k1eB1 ASP 78 HA -0.06 0.00 0.41 -0.75 4.63 4.23 3k1eB1 ASP 78 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 3k1eB1 ASP 78 HB3 0.00 0.00 -0.02 -0.04 2.70 2.64 3k1eB1 ALA 79 H 0.02 0.43 -0.31 -0.55 8.40 7.99 3k1eB1 ALA 79 HA 0.03 0.04 0.57 -0.75 4.34 4.23 3k1eB1 ALA 79 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 3k1eB1 LEU 80 H -0.03 0.29 -0.30 -0.55 8.37 7.78 3k1eB1 LEU 80 HA 0.02 0.03 0.54 -0.75 4.35 4.18 3k1eB1 LEU 80 HB2 -0.16 0.14 0.04 -0.04 1.64 1.62 3k1eB1 LEU 80 HB3 -0.19 -0.10 -0.01 -0.04 1.64 1.29 3k1eB1 LEU 80 HG -0.06 0.28 -0.04 -0.04 1.64 1.78 3k1eB1 LEU 80 HD13 -0.19 -0.04 -0.07 -0.04 0.93 0.60 3k1eB1 LEU 80 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.54 3k1eB1 PRO 81 HA 0.02 0.11 0.52 -0.51 4.44 4.57 3k1eB1 PRO 81 HB2 -0.01 -0.11 0.05 -0.04 2.28 2.16 3k1eB1 PRO 81 HB3 0.03 -0.01 0.10 -0.04 2.02 2.11 3k1eB1 PRO 81 HG2 0.10 -0.03 0.09 -0.04 2.03 2.15 3k1eB1 PRO 81 HG3 0.16 0.07 0.02 -0.04 2.03 2.24 3k1eB1 PRO 81 HD2 -0.24 0.06 0.21 -0.04 3.68 3.68 3k1eB1 PRO 81 HD3 0.27 0.30 0.20 -0.04 3.65 4.37 3k1eB1 ASP 82 H 0.00 0.19 0.20 -0.55 8.40 8.24 3k1eB1 ASP 82 HA 0.01 0.15 0.38 -0.75 4.63 4.41 3k1eB1 ASP 82 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 3k1eB1 ASP 82 HB3 -0.03 0.01 0.09 -0.04 2.70 2.73 3k1eB1 SER 83 H 0.00 0.07 -0.23 -0.55 8.46 7.77 3k1eB1 SER 83 HA 0.01 0.12 0.41 -0.75 4.49 4.27 3k1eB1 SER 83 HB2 0.03 0.08 0.10 -0.04 3.95 4.12 3k1eB1 SER 83 HB3 0.02 0.01 0.10 -0.04 3.93 4.01 3k1eB1 MET 84 H -0.01 0.55 -0.46 -0.55 8.47 7.99 3k1eB1 MET 84 HA 0.02 0.00 0.76 -0.75 4.52 4.55 3k1eB1 MET 84 HB2 -0.10 0.00 0.04 -0.04 2.15 2.05 3k1eB1 MET 84 HB3 -0.08 0.00 0.07 -0.04 2.03 1.98 3k1eB1 MET 84 HG2 0.21 0.03 0.03 -0.04 2.63 2.85 3k1eB1 MET 84 HG3 0.06 0.00 -0.08 -0.04 2.56 2.50 3k1eB1 MET 84 HE3 -0.47 -0.01 0.05 -0.04 2.10 1.63 3k1eB1 HIS 85 H 0.07 0.57 -0.22 -0.55 8.41 8.28 3k1eB1 HIS 85 HA -0.12 0.00 0.27 -0.75 4.63 4.02 3k1eB1 HIS 85 HB2 -0.10 0.00 0.20 -0.04 3.26 3.32 3k1eB1 HIS 85 HB3 -0.02 -0.07 0.16 -0.04 3.20 3.23 3k1eB1 HIS 85 HD2 0.08 -0.04 -0.26 -0.04 6.97 6.70 3k1eB1 HIS 85 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 3k1eB1 ASP 86 H 0.15 0.22 -0.11 -0.55 8.40 8.12 3k1eB1 ASP 86 HA 0.19 0.10 0.40 -0.75 4.63 4.57 3k1eB1 ASP 86 HB2 0.05 0.03 0.07 -0.04 2.71 2.82 3k1eB1 ASP 86 HB3 0.11 0.06 -0.01 -0.04 2.70 2.82 3k1eB1 ILE 87 H -0.01 0.10 -0.18 -0.55 8.25 7.61 3k1eB1 ILE 87 HA -0.05 0.00 0.45 -0.75 4.18 3.83 3k1eB1 ILE 87 HB -0.34 0.00 0.09 -0.04 1.89 1.60 3k1eB1 ILE 87 HG12 0.00 0.07 -0.04 -0.04 1.49 1.48 3k1eB1 ILE 87 HG13 -0.04 0.02 -0.31 -0.04 1.21 0.84 3k1eB1 ILE 87 HG23 -0.04 0.09 0.12 -0.04 0.93 1.05 3k1eB1 ILE 87 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 3k1eB1 ALA 88 H -0.03 0.75 -0.12 -0.55 8.40 8.46 3k1eB1 ALA 88 HA -0.20 0.05 0.34 -0.75 4.34 3.77 3k1eB1 ALA 88 HB3 -0.06 0.04 0.04 -0.04 1.41 1.39 3k1eB1 LEU 89 H -0.03 0.39 -0.22 -0.55 8.37 7.97 3k1eB1 LEU 89 HA -0.30 0.00 0.37 -0.75 4.35 3.66 3k1eB1 LEU 89 HB2 -0.05 0.00 0.20 -0.04 1.64 1.75 3k1eB1 LEU 89 HB3 -0.18 0.00 0.06 -0.04 1.64 1.48 3k1eB1 LEU 89 HG -0.22 0.00 -0.01 -0.04 1.64 1.37 3k1eB1 LEU 89 HD13 -0.45 -0.00 -0.00 -0.04 0.93 0.43 3k1eB1 LEU 89 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3k1eB1 HIS 90 H 0.09 0.48 -0.09 -0.55 8.41 8.35 3k1eB1 HIS 90 HA -0.02 0.08 0.57 -0.75 4.63 4.51 3k1eB1 HIS 90 HB2 -0.01 0.06 0.14 -0.04 3.26 3.41 3k1eB1 HIS 90 HB3 0.01 0.05 0.04 -0.04 3.20 3.25 3k1eB1 HIS 90 HD2 -0.01 0.23 0.06 -0.04 6.97 7.21 3k1eB1 HIS 90 HE1 0.00 0.01 -0.01 -0.04 7.75 7.70 3k1eB1 MET 91 H 0.02 0.45 -0.10 -0.55 8.47 8.28 3k1eB1 MET 91 HA 0.10 0.00 0.52 -0.75 4.52 4.38 3k1eB1 MET 91 HB2 -0.12 0.03 0.12 -0.04 2.15 2.15 3k1eB1 MET 91 HB3 -0.26 -0.02 -0.10 -0.04 2.03 1.61 3k1eB1 MET 91 HG2 0.18 0.11 0.10 -0.04 2.63 2.97 3k1eB1 MET 91 HG3 0.10 0.00 -0.02 -0.04 2.56 2.60 3k1eB1 MET 91 HE3 0.25 0.00 -0.26 -0.04 2.10 2.05 3k1eB1 GLY 92 H -0.08 0.42 -0.30 -0.55 8.43 7.92 3k1eB1 GLY 92 HA2 0.25 0.08 0.34 -0.51 4.01 4.17 3k1eB1 GLY 92 HA3 -0.04 0.04 0.25 -0.51 4.01 3.76 3k1eB1 LYS 93 H -0.02 0.26 -0.35 -0.55 8.42 7.75 3k1eB1 LYS 93 HA -0.06 0.01 0.15 -0.75 4.32 3.66 3k1eB1 LYS 93 HB2 -0.06 -0.05 0.09 -0.04 1.87 1.81 3k1eB1 LYS 93 HB3 -0.13 0.10 0.14 -0.04 1.79 1.86 3k1eB1 LYS 93 HG2 0.02 0.29 0.06 -0.04 1.46 1.79 3k1eB1 LYS 93 HG3 0.02 -0.02 -0.17 -0.04 1.46 1.25 3k1eB1 LYS 93 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 3k1eB1 LYS 93 HD3 -0.09 -0.07 0.05 -0.04 1.68 1.52 3k1eB1 LYS 93 HE2 0.16 0.11 0.08 -0.04 2.99 3.30 3k1eB1 LYS 93 HE3 0.08 0.00 0.01 -0.04 2.99 3.04 3k1eB1 ARG 94 H 0.05 0.23 -0.38 -0.55 8.46 7.81 3k1eB1 ARG 94 HA 0.04 0.17 0.85 -0.75 4.34 4.64 3k1eB1 ARG 94 HB2 0.04 0.07 0.06 -0.04 1.90 2.03 3k1eB1 ARG 94 HB3 0.05 -0.03 0.20 -0.04 1.80 1.98 3k1eB1 ARG 94 HG2 0.03 -0.06 -0.33 -0.04 1.67 1.27 3k1eB1 ARG 94 HG3 0.03 0.01 -0.02 -0.04 1.67 1.66 3k1eB1 ARG 94 HD2 0.05 -0.04 0.05 -0.04 3.22 3.24 3k1eB1 ARG 94 HD3 0.04 0.13 0.07 -0.04 3.22 3.42 3k1eB1 CYS 95 H 0.08 0.61 -0.27 -0.55 8.50 8.37 3k1eB1 CYS 95 HA 0.31 0.12 0.75 -0.75 4.58 5.01 3k1eB1 CYS 95 HB2 0.35 0.03 0.11 -0.04 2.97 3.42 3k1eB1 CYS 95 HB3 0.09 -0.08 0.15 -0.04 2.97 3.09 3k1eB1 LEU 96 H -0.02 0.14 -0.13 -0.55 8.37 7.81 3k1eB1 LEU 96 HA -0.14 0.15 0.49 -0.75 4.35 4.09 3k1eB1 LEU 96 HB2 -0.91 0.01 0.02 -0.04 1.64 0.72 3k1eB1 LEU 96 HB3 -0.85 -0.04 0.02 -0.04 1.64 0.74 3k1eB1 LEU 96 HG -0.15 0.06 -0.09 -0.04 1.64 1.41 3k1eB1 LEU 96 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 3k1eB1 LEU 96 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 3k1eB1 TYR 97 H -0.08 0.09 -0.21 -0.55 8.29 7.54 3k1eB1 TYR 97 HA -0.21 0.21 0.82 -0.75 4.56 4.63 3k1eB1 TYR 97 HB2 -0.13 -0.02 0.13 -0.04 3.06 3.00 3k1eB1 TYR 97 HB3 -0.18 0.04 0.04 -0.04 2.98 2.83 3k1eB1 TYR 97 HD2 -0.06 0.04 -0.05 -0.04 7.15 7.03 3k1eB1 TYR 97 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.75 3k1eB1 PRO 98 HA -2.93 0.06 0.30 -0.51 4.44 1.37 3k1eB1 PRO 98 HB2 -0.29 -0.07 -0.07 -0.04 2.28 1.82 3k1eB1 PRO 98 HB3 -0.25 0.08 0.08 -0.04 2.02 1.89 3k1eB1 PRO 98 HG2 -0.13 -0.02 0.01 -0.04 2.03 1.85 3k1eB1 PRO 98 HG3 -0.09 0.10 -0.07 -0.04 2.03 1.93 3k1eB1 PRO 98 HD2 -0.20 0.07 0.15 -0.04 3.68 3.66 3k1eB1 PRO 98 HD3 -0.20 0.30 -0.41 -0.04 3.65 3.30 3k1eB1 GLU 99 H -1.96 0.17 0.21 -0.55 8.60 6.47 3k1eB1 GLU 99 HA -0.31 0.00 0.85 -0.75 4.29 4.08 3k1eB1 GLU 99 HB2 -0.18 0.00 0.07 -0.04 2.09 1.94 3k1eB1 GLU 99 HB3 -0.09 0.00 0.01 -0.04 1.99 1.88 3k1eB1 GLU 99 HG2 -0.18 0.00 -0.05 -0.04 2.34 2.08 3k1eB1 GLU 99 HG3 -0.51 0.00 -0.16 -0.04 2.34 1.62 3k1eB1 GLY 100 H -0.07 0.33 0.11 -0.55 8.43 8.26 3k1eB1 GLY 100 HA2 0.05 0.05 0.33 -0.51 4.01 3.93 3k1eB1 GLY 100 HA3 0.04 -0.00 0.33 -0.51 4.01 3.86 3k1eB1 GLU 101 H 0.03 0.10 0.15 -0.55 8.60 8.34 3k1eB1 GLU 101 HA 0.01 0.22 0.63 -0.75 4.29 4.40 3k1eB1 GLU 101 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 3k1eB1 GLU 101 HB3 0.01 0.07 0.13 -0.04 1.99 2.16 3k1eB1 GLU 101 HG2 0.02 -0.10 -0.04 -0.04 2.34 2.17 3k1eB1 GLU 101 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 3k1eB1 ASN 102 H 0.03 0.03 -0.09 -0.55 8.53 7.96 3k1eB1 ASN 102 HA 0.02 0.27 0.46 -0.75 4.76 4.74 3k1eB1 ASN 102 HB2 0.00 -0.00 0.17 -0.04 2.88 3.01 3k1eB1 ASN 102 HB3 0.01 0.27 -0.14 -0.04 2.79 2.89 3k1eB1 ASN 102 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 3k1eB1 ASN 102 HD22 0.00 0.16 -0.09 -0.04 7.74 7.77 3k1eB1 LEU 103 H -0.01 0.28 0.12 -0.55 8.37 8.21 3k1eB1 LEU 103 HA -0.01 0.11 0.28 -0.75 4.35 3.98 3k1eB1 LEU 103 HB2 0.01 -0.00 0.09 -0.04 1.64 1.69 3k1eB1 LEU 103 HB3 0.06 0.09 0.04 -0.04 1.64 1.79 3k1eB1 LEU 103 HG -0.08 -0.04 0.05 -0.04 1.64 1.53 3k1eB1 LEU 103 HD13 0.11 0.09 0.02 -0.04 0.93 1.10 3k1eB1 LEU 103 HD23 -0.50 0.04 -0.22 -0.04 0.89 0.18 3k1eB1 CYS 104 H 0.02 0.11 -0.15 -0.55 8.50 7.94 3k1eB1 CYS 104 HA 0.08 0.21 0.44 -0.75 4.58 4.56 3k1eB1 CYS 104 HB2 0.01 -0.03 0.00 -0.04 2.97 2.91 3k1eB1 CYS 104 HB3 0.01 -0.02 -0.24 -0.04 2.97 2.68 3k1eB1 GLU 105 H 0.05 0.05 -0.23 -0.55 8.60 7.92 3k1eB1 GLU 105 HA 0.11 0.00 0.45 -0.75 4.29 4.10 3k1eB1 GLU 105 HB2 0.06 0.00 0.18 -0.04 2.09 2.29 3k1eB1 GLU 105 HB3 0.10 0.00 0.13 -0.04 1.99 2.19 3k1eB1 GLU 105 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 3k1eB1 GLU 105 HG3 0.02 0.00 0.04 -0.04 2.34 2.35 3k1eB1 LYS 106 H 0.09 0.46 -0.15 -0.55 8.42 8.27 3k1eB1 LYS 106 HA 0.12 0.18 0.39 -0.75 4.32 4.25 3k1eB1 LYS 106 HB2 0.07 0.03 0.01 -0.04 1.87 1.94 3k1eB1 LYS 106 HB3 0.04 0.02 -0.10 -0.04 1.79 1.71 3k1eB1 LYS 106 HG2 -0.10 -0.05 -0.57 -0.04 1.46 0.69 3k1eB1 LYS 106 HG3 0.02 -0.10 -0.29 -0.04 1.46 1.05 3k1eB1 LYS 106 HD2 0.20 -0.04 -0.21 -0.04 1.69 1.60 3k1eB1 LYS 106 HD3 0.09 0.01 -0.16 -0.04 1.68 1.58 3k1eB1 LYS 106 HE2 -0.13 0.17 -0.16 -0.04 2.99 2.84 3k1eB1 LYS 106 HE3 -0.01 0.16 -0.09 -0.04 2.99 3.00 3k1eB1 ALA 107 H 0.17 0.49 -0.19 -0.55 8.40 8.32 3k1eB1 ALA 107 HA 0.31 0.05 0.45 -0.75 4.34 4.39 3k1eB1 ALA 107 HB3 0.34 0.03 0.03 -0.04 1.41 1.77 3k1eB1 PHE 108 H 0.28 0.53 -0.07 -0.55 8.34 8.53 3k1eB1 PHE 108 HA -0.04 0.02 0.50 -0.75 4.62 4.34 3k1eB1 PHE 108 HB2 -0.04 -0.06 0.17 -0.04 3.15 3.18 3k1eB1 PHE 108 HB3 0.04 0.08 0.20 -0.04 3.06 3.34 3k1eB1 PHE 108 HD2 -0.14 0.01 -0.07 -0.04 7.28 7.04 3k1eB1 PHE 108 HE2 -0.11 0.10 0.00 -0.04 7.38 7.33 3k1eB1 PHE 108 HZ 0.10 0.04 -0.21 -0.04 7.32 7.21 3k1eB1 TRP 109 H 0.38 0.53 -0.13 -0.55 7.97 8.20 3k1eB1 TRP 109 HA -0.09 -0.00 0.40 -0.75 4.62 4.18 3k1eB1 TRP 109 HB2 0.05 0.19 0.27 -0.04 3.23 3.69 3k1eB1 TRP 109 HB3 -0.04 0.10 0.23 -0.04 3.23 3.48 3k1eB1 TRP 109 HD1 0.03 0.03 0.07 -0.04 7.22 7.31 3k1eB1 TRP 109 HE1 0.00 0.04 0.02 -0.04 10.20 10.22 3k1eB1 TRP 109 HE3 -0.22 0.10 -0.44 -0.04 7.59 7.00 3k1eB1 TRP 109 HZ2 -0.01 0.05 -0.03 -0.04 7.44 7.41 3k1eB1 TRP 109 HZ3 -0.15 0.14 -0.26 -0.04 7.13 6.82 3k1eB1 TRP 109 HH2 -0.04 -0.04 -0.13 -0.04 7.19 6.94 3k1eB1 LEU 110 H 0.12 0.43 -0.29 -0.55 8.37 8.09 3k1eB1 LEU 110 HA -0.38 0.05 0.40 -0.75 4.35 3.66 3k1eB1 LEU 110 HB2 -0.28 0.16 0.21 -0.04 1.64 1.69 3k1eB1 LEU 110 HB3 -1.55 -0.02 -0.01 -0.04 1.64 0.02 3k1eB1 LEU 110 HG 0.06 0.02 0.06 -0.04 1.64 1.74 3k1eB1 LEU 110 HD13 -0.19 -0.03 0.00 -0.04 0.93 0.68 3k1eB1 LEU 110 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 3k1eB1 HIS 111 H -0.26 0.43 -0.01 -0.55 8.41 8.02 3k1eB1 HIS 111 HA -0.07 0.03 0.43 -0.75 4.63 4.27 3k1eB1 HIS 111 HB2 -0.30 0.04 0.19 -0.04 3.26 3.15 3k1eB1 HIS 111 HB3 0.00 0.02 -0.03 -0.04 3.20 3.14 3k1eB1 HIS 111 HD2 0.07 0.18 0.01 -0.04 6.97 7.19 3k1eB1 HIS 111 HE1 0.18 -0.00 0.02 -0.04 7.75 7.90 3k1eB1 LYS 112 H -0.50 0.72 -0.09 -0.55 8.42 8.00 3k1eB1 LYS 112 HA -0.23 0.03 0.47 -0.75 4.32 3.84 3k1eB1 LYS 112 HB2 -0.78 -0.06 0.05 -0.04 1.87 1.05 3k1eB1 LYS 112 HB3 -0.61 0.11 0.12 -0.04 1.79 1.37 3k1eB1 LYS 112 HG2 -0.37 0.04 -0.24 -0.04 1.46 0.85 3k1eB1 LYS 112 HG3 -0.23 -0.03 -0.01 -0.04 1.46 1.15 3k1eB1 LYS 112 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.55 3k1eB1 LYS 112 HD3 -0.17 -0.02 -0.05 -0.04 1.68 1.41 3k1eB1 LYS 112 HE2 -0.15 0.04 -0.06 -0.04 2.99 2.78 3k1eB1 LYS 112 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 3k1eB1 CYS 113 H -0.70 0.53 -0.16 -0.55 8.50 7.62 3k1eB1 CYS 113 HA -0.46 0.00 0.43 -0.75 4.58 3.79 3k1eB1 CYS 113 HB2 -1.50 0.07 0.18 -0.04 2.97 1.67 3k1eB1 CYS 113 HB3 -0.74 0.08 0.20 -0.04 2.97 2.47 3k1eB1 TRP 114 H -0.39 0.63 -0.07 -0.55 7.97 7.60 3k1eB1 TRP 114 HA -0.05 0.06 0.42 -0.75 4.62 4.30 3k1eB1 TRP 114 HB2 0.02 0.10 0.14 -0.04 3.23 3.45 3k1eB1 TRP 114 HB3 0.14 -0.08 -0.01 -0.04 3.23 3.24 3k1eB1 TRP 114 HD1 -0.04 0.17 -0.20 -0.04 7.22 7.11 3k1eB1 TRP 114 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.13 3k1eB1 TRP 114 HE3 -0.07 0.04 -0.04 -0.04 7.59 7.48 3k1eB1 TRP 114 HZ2 -0.03 -0.02 -0.04 -0.04 7.44 7.31 3k1eB1 TRP 114 HZ3 -0.39 -0.02 -0.05 -0.04 7.13 6.62 3k1eB1 TRP 114 HH2 0.17 -0.05 -0.05 -0.04 7.19 7.22 3k1eB1 LYS 115 H -0.26 0.58 -0.15 -0.55 8.42 8.03 3k1eB1 LYS 115 HA -0.20 0.03 0.25 -0.75 4.32 3.64 3k1eB1 LYS 115 HB2 -1.44 0.01 0.07 -0.04 1.87 0.46 3k1eB1 LYS 115 HB3 -0.50 -0.01 0.14 -0.04 1.79 1.37 3k1eB1 LYS 115 HG2 -0.31 -0.06 -0.18 -0.04 1.46 0.87 3k1eB1 LYS 115 HG3 -0.31 0.07 -0.00 -0.04 1.46 1.18 3k1eB1 LYS 115 HD2 -0.87 0.07 -0.08 -0.04 1.69 0.78 3k1eB1 LYS 115 HD3 -1.02 -0.19 -0.06 -0.04 1.68 0.36 3k1eB1 LYS 115 HE2 -0.61 -0.09 -0.35 -0.04 2.99 1.90 3k1eB1 LYS 115 HE3 -0.31 -0.18 -0.12 -0.04 2.99 2.33 3k1eB1 GLU 116 H -0.20 0.65 -0.16 -0.55 8.60 8.34 3k1eB1 GLU 116 HA -0.11 -0.00 0.48 -0.75 4.29 3.91 3k1eB1 GLU 116 HB2 -0.17 0.13 0.16 -0.04 2.09 2.16 3k1eB1 GLU 116 HB3 -0.11 -0.07 0.01 -0.04 1.99 1.78 3k1eB1 GLU 116 HG2 -0.13 -0.07 0.04 -0.04 2.34 2.14 3k1eB1 GLU 116 HG3 -0.20 0.11 0.07 -0.04 2.34 2.28 3k1eB1 SER 117 H -0.02 0.36 -0.35 -0.55 8.46 7.91 3k1eB1 SER 117 HA 0.01 0.01 0.48 -0.75 4.49 4.23 3k1eB1 SER 117 HB2 0.11 0.03 0.21 -0.04 3.95 4.26 3k1eB1 SER 117 HB3 0.07 -0.09 0.09 -0.04 3.93 3.96 3k1eB1 ASP 118 H 0.07 0.48 -0.21 -0.55 8.40 8.19 3k1eB1 ASP 118 HA 0.05 0.12 0.69 -0.75 4.63 4.73 3k1eB1 ASP 118 HB2 0.11 0.05 -0.24 -0.04 2.71 2.59 3k1eB1 ASP 118 HB3 0.17 0.00 0.09 -0.04 2.70 2.92 3k1eB1 PRO 119 HA 0.10 0.14 0.49 -0.51 4.44 4.65 3k1eB1 PRO 119 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 3k1eB1 PRO 119 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 3k1eB1 PRO 119 HG2 -0.01 -0.08 0.08 -0.04 2.03 1.98 3k1eB1 PRO 119 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 3k1eB1 PRO 119 HD2 0.00 0.05 0.03 -0.04 3.68 3.73 3k1eB1 PRO 119 HD3 -0.01 0.33 -0.16 -0.04 3.65 3.77 3k1eB1 LYS 120 H -0.04 0.05 -0.21 -0.55 8.42 7.67 3k1eB1 LYS 120 HA -0.04 0.11 0.34 -0.75 4.32 3.97 3k1eB1 LYS 120 HB2 -0.15 -0.02 0.08 -0.04 1.87 1.75 3k1eB1 LYS 120 HB3 -0.46 -0.06 -0.00 -0.04 1.79 1.23 3k1eB1 HIS 121 H 0.02 0.13 -0.25 -0.55 8.41 7.76 3k1eB1 HIS 121 HA 0.13 0.18 0.77 -0.75 4.63 4.96 3k1eB1 HIS 121 HB2 0.05 0.03 -0.01 -0.04 3.26 3.30 3k1eB1 HIS 121 HB3 0.03 -0.10 0.05 -0.04 3.20 3.13 3k1eB1 HIS 121 HD2 -0.62 0.08 -0.07 -0.04 6.97 6.31 3k1eB1 HIS 121 HE1 -0.09 -0.01 -0.03 -0.04 7.75 7.58 3k1eB1 TYR 122 H 0.31 0.36 -0.09 -0.55 8.29 8.31 3k1eB1 TYR 122 HA 0.16 -0.10 0.57 -0.75 4.56 4.43 3k1eB1 TYR 122 HB2 0.13 0.01 -0.07 -0.04 3.06 3.09 3k1eB1 TYR 122 HB3 0.11 0.15 0.12 -0.04 2.98 3.31 3k1eB1 TYR 122 HD2 0.17 0.10 -0.17 -0.04 7.15 7.21 3k1eB1 TYR 122 HE2 0.44 -0.07 -0.16 -0.04 6.85 7.02 3k1eB1 PHE 123 H -0.99 0.17 0.23 -0.55 8.34 7.20 3k1eB1 PHE 123 HA -0.11 0.28 0.37 -0.75 4.62 4.41 3k1eB1 PHE 123 HB2 -0.02 -0.07 0.02 -0.04 3.15 3.04 3k1eB1 PHE 123 HB3 -0.01 0.21 -0.08 -0.04 3.06 3.15 3k1eB1 PHE 123 HD2 0.01 0.15 -0.32 -0.04 7.28 7.08 3k1eB1 PHE 123 HE2 0.04 -0.06 -0.08 -0.04 7.38 7.24 3k1eB1 PHE 123 HZ -0.29 -0.08 -0.04 -0.04 7.32 6.86 3k1eB1 LEU 124 H 0.19 0.26 0.13 -0.55 8.37 8.41 3k1eB1 LEU 124 HA 0.02 0.11 0.73 -0.75 4.35 4.46 3k1eB1 LEU 124 HB2 0.39 0.07 -0.11 -0.04 1.64 1.94 3k1eB1 LEU 124 HB3 0.29 0.04 0.06 -0.04 1.64 1.99 3k1eB1 LEU 124 HG 0.21 0.09 -0.22 -0.04 1.64 1.69 3k1eB1 LEU 124 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 3k1eB1 LEU 124 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 3k1eB1 ILE 125 H 0.17 0.16 -0.05 -0.55 8.25 7.98 3k1eB1 ILE 125 HA 0.17 0.25 0.58 -0.75 4.18 4.43