============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 6 0.900 -19.150 -64.080 -0.312 -99.200 -91.000 TYR 9 0.840 -15.756 -68.429 10.904 -99.200 -91.000 PHE 10 1.000 -22.142 -66.477 12.843 -99.200 -91.000 PHE 20 1.000 -24.037 -73.715 28.171 -99.200 -91.000 PHE 28 1.000 -26.383 -71.220 11.123 -99.200 -91.000 TYR 32 0.840 -32.295 -67.795 1.334 -99.200 -91.000 PHE 36 1.000 -33.206 -61.873 16.497 -99.200 -91.000 PHE 37 1.000 -25.275 -59.171 15.659 -99.200 -91.000 TYR 38 0.840 -30.721 -60.722 22.526 -99.200 -91.000 PHE 42 1.000 -31.432 -62.641 32.775 -99.200 -91.000 PHE 44 1.000 -36.180 -53.839 33.567 -99.200 -91.000 PHE 53 1.000 -37.063 -62.712 14.354 -99.200 -91.000 PHE 60 1.000 -38.510 -66.470 9.947 -99.200 -91.000 HIS 61 0.900 -36.557 -73.889 11.970 -99.200 -91.000 HIS 75 0.900 -21.284 -70.109 27.240 -99.200 -91.000 PHE 76 1.000 -21.759 -70.856 31.780 -99.200 -91.000 HIS 78 0.900 -27.358 -65.448 25.185 -99.200 -91.000 TRP 81 1.040 -34.198 -63.290 29.735 -99.200 -91.000 TRP6 81 1.020 -33.983 -61.969 27.783 -99.200 -91.000 HIS 93 0.900 -39.040 -74.904 23.570 -99.200 -91.000 TYR 110 0.840 -22.230 -60.380 11.060 -99.200 -91.000 PHE 125 1.000 -26.016 -57.555 9.837 -99.200 -91.000 HIS 135 0.900 -33.425 -56.387 5.219 -99.200 -91.000 PHE 157 1.000 -33.638 -60.236 -0.383 -99.200 -91.000 PHE 159 1.000 -42.122 -64.769 -6.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zyeK1 PRO 2 HA -0.14 -0.02 0.19 -0.51 4.44 3.96 1zyeK1 PRO 2 HB2 -0.07 -0.01 0.09 -0.04 2.28 2.25 1zyeK1 PRO 2 HB3 -0.34 0.08 0.13 -0.04 2.02 1.86 1zyeK1 PRO 2 HG2 0.03 0.01 -0.07 -0.04 2.03 1.95 1zyeK1 PRO 2 HG3 -0.06 0.01 -0.23 -0.04 2.03 1.71 1zyeK1 PRO 2 HD2 -0.01 -0.06 -0.15 -0.04 3.68 3.42 1zyeK1 PRO 2 HD3 -0.04 -0.03 -0.03 -0.04 3.65 3.50 1zyeK1 ALA 3 H -0.01 0.12 0.09 -0.55 8.40 8.06 1zyeK1 ALA 3 HA 0.06 0.24 0.78 -0.75 4.34 4.67 1zyeK1 ALA 3 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1zyeK1 VAL 4 H 0.02 0.15 0.05 -0.55 8.24 7.92 1zyeK1 VAL 4 HA 0.03 0.21 0.11 -0.75 4.13 3.72 1zyeK1 VAL 4 HB 0.03 -0.02 0.20 -0.04 2.12 2.29 1zyeK1 VAL 4 HG13 0.05 -0.01 -0.28 -0.04 0.97 0.68 1zyeK1 VAL 4 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 1zyeK1 THR 5 H -0.02 0.07 0.51 -0.55 8.28 8.29 1zyeK1 THR 5 HA -0.04 0.08 0.14 -0.75 4.39 3.81 1zyeK1 THR 5 HB -0.03 -0.07 0.16 -0.04 4.32 4.34 1zyeK1 THR 5 HG23 0.01 0.02 0.07 -0.04 1.22 1.27 1zyeK1 GLN 6 H -0.04 0.03 0.23 -0.55 8.47 8.15 1zyeK1 GLN 6 HA -0.09 0.14 0.76 -0.75 4.36 4.41 1zyeK1 GLN 6 HB2 -0.01 0.19 -0.04 -0.04 2.15 2.24 1zyeK1 GLN 6 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 1zyeK1 GLN 6 HG2 -0.02 -0.14 -0.07 -0.04 2.40 2.14 1zyeK1 GLN 6 HG3 -0.01 -0.08 0.05 -0.04 2.39 2.30 1zyeK1 GLN 6 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1zyeK1 GLN 6 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 1zyeK1 HIS 7 H 0.09 0.07 0.16 -0.55 8.41 8.19 1zyeK1 HIS 7 HA -0.00 0.25 0.69 -0.75 4.63 4.82 1zyeK1 HIS 7 HB2 -0.01 -0.10 0.10 -0.04 3.26 3.21 1zyeK1 HIS 7 HB3 0.00 0.13 0.10 -0.04 3.20 3.39 1zyeK1 HIS 7 HD2 -0.01 -0.06 0.09 -0.04 6.97 6.94 1zyeK1 HIS 7 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1zyeK1 ALA 8 H 0.07 0.48 0.27 -0.55 8.40 8.67 1zyeK1 ALA 8 HA -0.12 0.07 0.57 -0.75 4.34 4.10 1zyeK1 ALA 8 HB3 0.13 -0.02 0.01 -0.04 1.41 1.48 1zyeK1 PRO 9 HA -0.01 -0.02 0.35 -0.51 4.44 4.25 1zyeK1 PRO 9 HB2 -0.22 0.01 -0.08 -0.04 2.28 1.95 1zyeK1 PRO 9 HB3 -0.10 -0.03 0.10 -0.04 2.02 1.95 1zyeK1 PRO 9 HG2 -0.71 0.21 -0.01 -0.04 2.03 1.47 1zyeK1 PRO 9 HG3 -0.27 0.04 0.12 -0.04 2.03 1.88 1zyeK1 PRO 9 HD2 -1.24 0.04 0.13 -0.04 3.68 2.57 1zyeK1 PRO 9 HD3 -0.39 0.16 0.26 -0.04 3.65 3.64 1zyeK1 TYR 10 H 0.17 0.05 0.14 -0.55 8.29 8.10 1zyeK1 TYR 10 HA -0.00 0.07 0.51 -0.75 4.56 4.38 1zyeK1 TYR 10 HB2 -0.02 0.06 0.12 -0.04 3.06 3.18 1zyeK1 TYR 10 HB3 0.01 -0.01 0.06 -0.04 2.98 3.00 1zyeK1 TYR 10 HD2 -0.04 0.05 -0.06 -0.04 7.15 7.06 1zyeK1 TYR 10 HE2 -0.06 -0.04 -0.04 -0.04 6.85 6.66 1zyeK1 PHE 11 H -1.18 0.03 0.20 -0.55 8.34 6.84 1zyeK1 PHE 11 HA -0.16 0.06 0.34 -0.75 4.62 4.11 1zyeK1 PHE 11 HB2 -0.09 -0.03 -0.03 -0.04 3.15 2.96 1zyeK1 PHE 11 HB3 0.04 0.21 -0.15 -0.04 3.06 3.11 1zyeK1 PHE 11 HD2 -0.04 0.14 -0.38 -0.04 7.28 6.96 1zyeK1 PHE 11 HE2 -0.06 0.04 -0.26 -0.04 7.38 7.06 1zyeK1 PHE 11 HZ -0.23 0.06 -0.25 -0.04 7.32 6.86 1zyeK1 LYS 12 H 0.00 0.23 0.18 -0.55 8.42 8.27 1zyeK1 LYS 12 HA -0.10 0.36 1.04 -0.75 4.32 4.86 1zyeK1 LYS 12 HB2 0.06 -0.05 -0.03 -0.04 1.87 1.81 1zyeK1 LYS 12 HB3 0.05 -0.01 -0.02 -0.04 1.79 1.78 1zyeK1 LYS 12 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 1zyeK1 LYS 12 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.36 1zyeK1 LYS 12 HD2 0.13 0.00 -0.04 -0.04 1.69 1.73 1zyeK1 LYS 12 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 1zyeK1 LYS 12 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.81 1zyeK1 LYS 12 HE3 0.06 0.01 -0.07 -0.04 2.99 2.94 1zyeK1 GLY 13 H 0.03 0.42 0.31 -0.55 8.43 8.64 1zyeK1 GLY 13 HA2 0.00 -0.04 0.39 -0.51 4.01 3.86 1zyeK1 GLY 13 HA3 0.02 0.19 0.57 -0.51 4.01 4.28 1zyeK1 THR 14 H -0.07 0.10 0.23 -0.55 8.28 7.99 1zyeK1 THR 14 HA -0.11 0.15 0.65 -0.75 4.39 4.33 1zyeK1 THR 14 HB -0.42 -0.09 0.20 -0.04 4.32 3.97 1zyeK1 THR 14 HG23 -0.78 0.02 -0.08 -0.04 1.22 0.34 1zyeK1 ALA 15 H -0.02 0.63 0.41 -0.55 8.40 8.87 1zyeK1 ALA 15 HA 0.06 0.24 1.00 -0.75 4.34 4.89 1zyeK1 ALA 15 HB3 0.03 0.00 -0.19 -0.04 1.41 1.22 1zyeK1 VAL 16 H 0.12 0.63 0.21 -0.55 8.24 8.65 1zyeK1 VAL 16 HA 0.20 0.19 0.84 -0.75 4.13 4.60 1zyeK1 VAL 16 HB 0.11 -0.01 0.19 -0.04 2.12 2.37 1zyeK1 VAL 16 HG13 0.08 0.04 -0.27 -0.04 0.97 0.78 1zyeK1 VAL 16 HG23 0.36 -0.04 -0.07 -0.04 0.95 1.15 1zyeK1 VAL 17 H 0.07 0.35 -0.03 -0.55 8.24 8.08 1zyeK1 VAL 17 HA 0.04 0.06 0.55 -0.75 4.13 4.02 1zyeK1 VAL 17 HB 0.03 0.00 0.02 -0.04 2.12 2.13 1zyeK1 VAL 17 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1zyeK1 VAL 17 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 1zyeK1 SER 18 H 0.02 -0.03 0.01 -0.55 8.46 7.92 1zyeK1 SER 18 HA 0.03 0.42 1.02 -0.75 4.49 5.20 1zyeK1 SER 18 HB2 0.01 -0.08 0.18 -0.04 3.95 4.02 1zyeK1 SER 18 HB3 0.03 -0.02 0.15 -0.04 3.93 4.05 1zyeK1 GLY 19 H 0.00 0.14 0.12 -0.55 8.43 8.14 1zyeK1 GLY 19 HA2 0.00 0.25 0.71 -0.51 4.01 4.46 1zyeK1 GLY 19 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 1zyeK1 GLU 20 H -0.03 -0.09 -0.15 -0.55 8.60 7.79 1zyeK1 GLU 20 HA -0.23 0.18 0.63 -0.75 4.29 4.11 1zyeK1 GLU 20 HB2 -0.02 -0.16 0.08 -0.04 2.09 1.95 1zyeK1 GLU 20 HB3 -0.03 0.21 -0.09 -0.04 1.99 2.03 1zyeK1 GLU 20 HG2 -0.05 0.06 0.01 -0.04 2.34 2.33 1zyeK1 GLU 20 HG3 -0.07 0.03 -0.13 -0.04 2.34 2.12 1zyeK1 PHE 21 H -0.30 0.12 0.18 -0.55 8.34 7.79 1zyeK1 PHE 21 HA -0.07 0.32 0.82 -0.75 4.62 4.94 1zyeK1 PHE 21 HB2 -0.09 -0.01 0.11 -0.04 3.15 3.11 1zyeK1 PHE 21 HB3 -0.23 -0.04 0.05 -0.04 3.06 2.79 1zyeK1 PHE 21 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.19 1zyeK1 PHE 21 HE2 0.01 0.06 -0.06 -0.04 7.38 7.34 1zyeK1 PHE 21 HZ -0.17 -0.01 -0.07 -0.04 7.32 7.02 1zyeK1 LYS 22 H 0.06 0.52 0.36 -0.55 8.42 8.81 1zyeK1 LYS 22 HA 0.02 0.08 0.64 -0.75 4.32 4.31 1zyeK1 LYS 22 HB2 0.03 0.03 -0.19 -0.04 1.87 1.69 1zyeK1 LYS 22 HB3 0.03 -0.05 -0.03 -0.04 1.79 1.70 1zyeK1 LYS 22 HG2 -0.00 0.14 -0.21 -0.04 1.46 1.35 1zyeK1 LYS 22 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 1zyeK1 LYS 22 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 1zyeK1 LYS 22 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.63 1zyeK1 LYS 22 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1zyeK1 LYS 22 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1zyeK1 GLU 23 H -0.01 0.15 0.12 -0.55 8.60 8.31 1zyeK1 GLU 23 HA -0.02 0.09 0.66 -0.75 4.29 4.26 1zyeK1 GLU 23 HB2 -0.01 0.01 0.17 -0.04 2.09 2.22 1zyeK1 GLU 23 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.92 1zyeK1 GLU 23 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.23 1zyeK1 GLU 23 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1zyeK1 ILE 24 H 0.02 0.58 0.40 -0.55 8.25 8.70 1zyeK1 ILE 24 HA -0.02 0.16 0.80 -0.75 4.18 4.36 1zyeK1 ILE 24 HB 0.15 0.05 0.02 -0.04 1.89 2.07 1zyeK1 ILE 24 HG12 0.09 0.03 0.01 -0.04 1.49 1.58 1zyeK1 ILE 24 HG13 0.23 -0.03 -0.22 -0.04 1.21 1.15 1zyeK1 ILE 24 HG23 0.04 0.02 -0.22 -0.04 0.93 0.73 1zyeK1 ILE 24 HD13 0.21 -0.00 -0.19 -0.04 0.88 0.87 1zyeK1 SER 25 H -0.08 0.23 0.19 -0.55 8.46 8.25 1zyeK1 SER 25 HA -0.42 0.48 1.01 -0.75 4.49 4.81 1zyeK1 SER 25 HB2 -0.34 -0.02 0.15 -0.04 3.95 3.70 1zyeK1 SER 25 HB3 -0.08 -0.00 -0.06 -0.04 3.93 3.74 1zyeK1 LEU 26 H -1.15 0.25 0.26 -0.55 8.37 7.18 1zyeK1 LEU 26 HA -0.45 0.12 0.30 -0.75 4.35 3.58 1zyeK1 LEU 26 HB2 -0.70 0.05 0.14 -0.04 1.64 1.08 1zyeK1 LEU 26 HB3 -0.21 -0.09 0.12 -0.04 1.64 1.42 1zyeK1 LEU 26 HG 0.03 -0.03 -0.21 -0.04 1.64 1.39 1zyeK1 LEU 26 HD13 0.15 0.01 -0.06 -0.04 0.93 0.99 1zyeK1 LEU 26 HD23 0.10 0.06 -0.13 -0.04 0.89 0.88 1zyeK1 ASP 27 H -0.05 0.02 -0.29 -0.55 8.40 7.52 1zyeK1 ASP 27 HA 0.02 0.11 0.30 -0.75 4.63 4.30 1zyeK1 ASP 27 HB2 0.00 -0.05 -0.00 -0.04 2.71 2.62 1zyeK1 ASP 27 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.71 1zyeK1 ASP 28 H -0.15 0.27 -0.29 -0.55 8.40 7.69 1zyeK1 ASP 28 HA -0.19 0.05 0.30 -0.75 4.63 4.03 1zyeK1 ASP 28 HB2 -0.73 0.08 0.03 -0.04 2.71 2.05 1zyeK1 ASP 28 HB3 -0.43 0.03 0.13 -0.04 2.70 2.38 1zyeK1 PHE 29 H 0.02 0.27 -0.81 -0.55 8.34 7.26 1zyeK1 PHE 29 HA 0.02 0.18 0.73 -0.75 4.62 4.79 1zyeK1 PHE 29 HB2 0.01 0.12 -0.05 -0.04 3.15 3.19 1zyeK1 PHE 29 HB3 0.03 -0.01 -0.08 -0.04 3.06 2.97 1zyeK1 PHE 29 HD2 -0.01 0.07 -0.12 -0.04 7.28 7.19 1zyeK1 PHE 29 HE2 0.06 -0.05 -0.18 -0.04 7.38 7.17 1zyeK1 PHE 29 HZ 0.04 -0.05 -0.15 -0.04 7.32 7.11 1zyeK1 LYS 30 H 0.04 0.30 -0.04 -0.55 8.42 8.16 1zyeK1 LYS 30 HA 0.04 0.06 0.56 -0.75 4.32 4.22 1zyeK1 LYS 30 HB2 0.01 -0.03 0.22 -0.04 1.87 2.04 1zyeK1 LYS 30 HB3 -0.00 0.01 0.12 -0.04 1.79 1.87 1zyeK1 LYS 30 HG2 0.00 -0.07 0.01 -0.04 1.46 1.37 1zyeK1 LYS 30 HG3 0.01 0.04 -0.02 -0.04 1.46 1.46 1zyeK1 LYS 30 HD2 0.02 0.05 0.07 -0.04 1.69 1.79 1zyeK1 LYS 30 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 1zyeK1 LYS 30 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 1zyeK1 LYS 30 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1zyeK1 GLY 31 H 0.01 0.58 0.40 -0.55 8.43 8.88 1zyeK1 GLY 31 HA2 0.01 -0.07 0.41 -0.51 4.01 3.86 1zyeK1 GLY 31 HA3 0.03 -0.00 0.40 -0.51 4.01 3.92 1zyeK1 LYS 32 H 0.06 0.58 -0.27 -0.55 8.42 8.23 1zyeK1 LYS 32 HA 0.13 0.17 0.76 -0.75 4.32 4.62 1zyeK1 LYS 32 HB2 0.21 -0.02 -0.07 -0.04 1.87 1.95 1zyeK1 LYS 32 HB3 0.17 -0.02 0.07 -0.04 1.79 1.97 1zyeK1 LYS 32 HG2 0.09 0.10 -0.24 -0.04 1.46 1.37 1zyeK1 LYS 32 HG3 0.08 0.15 -0.37 -0.04 1.46 1.27 1zyeK1 LYS 32 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.60 1zyeK1 LYS 32 HD3 0.10 -0.02 -0.04 -0.04 1.68 1.68 1zyeK1 LYS 32 HE2 0.15 -0.07 -0.12 -0.04 2.99 2.91 1zyeK1 LYS 32 HE3 0.13 0.09 -0.07 -0.04 2.99 3.10 1zyeK1 TYR 33 H 0.31 0.66 0.37 -0.55 8.29 9.08 1zyeK1 TYR 33 HA 0.07 0.19 0.95 -0.75 4.56 5.02 1zyeK1 TYR 33 HB2 0.09 0.22 0.18 -0.04 3.06 3.51 1zyeK1 TYR 33 HB3 0.10 -0.09 -0.04 -0.04 2.98 2.90 1zyeK1 TYR 33 HD2 0.07 0.05 -0.04 -0.04 7.15 7.20 1zyeK1 TYR 33 HE2 0.06 -0.02 -0.05 -0.04 6.85 6.80 1zyeK1 LEU 34 H 0.09 0.80 0.31 -0.55 8.37 9.02 1zyeK1 LEU 34 HA -0.03 0.17 1.00 -0.75 4.35 4.73 1zyeK1 LEU 34 HB2 -0.04 0.11 -0.12 -0.04 1.64 1.55 1zyeK1 LEU 34 HB3 -0.04 -0.12 0.07 -0.04 1.64 1.51 1zyeK1 LEU 34 HG -0.94 0.02 -0.17 -0.04 1.64 0.50 1zyeK1 LEU 34 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.55 1zyeK1 LEU 34 HD23 -0.36 -0.02 -0.44 -0.04 0.89 0.03 1zyeK1 VAL 35 H -0.06 0.87 0.23 -0.55 8.24 8.74 1zyeK1 VAL 35 HA 0.06 0.29 1.09 -0.75 4.13 4.81 1zyeK1 VAL 35 HB -0.17 0.02 0.23 -0.04 2.12 2.15 1zyeK1 VAL 35 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.68 1zyeK1 VAL 35 HG23 0.12 -0.00 -0.12 -0.04 0.95 0.91 1zyeK1 LEU 36 H 0.03 0.54 0.11 -0.55 8.37 8.51 1zyeK1 LEU 36 HA -0.28 0.27 0.80 -0.75 4.35 4.39 1zyeK1 LEU 36 HB2 -0.22 -0.02 -0.06 -0.04 1.64 1.30 1zyeK1 LEU 36 HB3 -0.06 -0.03 0.12 -0.04 1.64 1.64 1zyeK1 LEU 36 HG -0.71 0.00 -0.30 -0.04 1.64 0.58 1zyeK1 LEU 36 HD13 -0.80 0.03 -0.15 -0.04 0.93 -0.04 1zyeK1 LEU 36 HD23 -0.92 -0.01 -0.16 -0.04 0.89 -0.24 1zyeK1 PHE 37 H -0.36 0.55 0.29 -0.55 8.34 8.27 1zyeK1 PHE 37 HA 0.06 0.20 1.04 -0.75 4.62 5.17 1zyeK1 PHE 37 HB2 -0.06 0.13 0.11 -0.04 3.15 3.28 1zyeK1 PHE 37 HB3 -0.21 -0.07 -0.28 -0.04 3.06 2.46 1zyeK1 PHE 37 HD2 -0.32 0.16 -0.24 -0.04 7.28 6.84 1zyeK1 PHE 37 HE2 -0.40 -0.02 -0.18 -0.04 7.38 6.74 1zyeK1 PHE 37 HZ -0.29 -0.03 -0.07 -0.04 7.32 6.90 1zyeK1 PHE 38 H 0.44 0.89 0.37 -0.55 8.34 9.49 1zyeK1 PHE 38 HA -0.21 0.26 0.94 -0.75 4.62 4.86 1zyeK1 PHE 38 HB2 0.03 -0.09 0.21 -0.04 3.15 3.26 1zyeK1 PHE 38 HB3 -0.08 0.01 0.06 -0.04 3.06 3.01 1zyeK1 PHE 38 HD2 -0.02 0.03 -0.17 -0.04 7.28 7.08 1zyeK1 PHE 38 HE2 -0.29 -0.06 -0.31 -0.04 7.38 6.67 1zyeK1 PHE 38 HZ -0.79 0.05 -0.28 -0.04 7.32 6.25 1zyeK1 TYR 39 H -0.21 0.56 0.41 -0.55 8.29 8.50 1zyeK1 TYR 39 HA 0.12 0.16 0.46 -0.75 4.56 4.54 1zyeK1 TYR 39 HB2 0.11 -0.02 0.05 -0.04 3.06 3.16 1zyeK1 TYR 39 HB3 0.14 0.06 -0.09 -0.04 2.98 3.05 1zyeK1 TYR 39 HD2 -0.12 0.02 -0.27 -0.04 7.15 6.74 1zyeK1 TYR 39 HE2 -0.09 -0.06 -0.36 -0.04 6.85 6.29 1zyeK1 PRO 40 HA -0.00 0.13 0.51 -0.51 4.44 4.57 1zyeK1 PRO 40 HB2 0.05 -0.19 0.22 -0.04 2.28 2.33 1zyeK1 PRO 40 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 1zyeK1 PRO 40 HG2 0.09 0.06 0.10 -0.04 2.03 2.23 1zyeK1 PRO 40 HG3 0.07 0.09 0.11 -0.04 2.03 2.25 1zyeK1 PRO 40 HD2 0.25 0.06 0.14 -0.04 3.68 4.09 1zyeK1 PRO 40 HD3 0.18 0.17 0.11 -0.04 3.65 4.08 1zyeK1 LEU 41 H 0.07 0.22 0.09 -0.55 8.37 8.20 1zyeK1 LEU 41 HA -0.08 0.07 0.83 -0.75 4.35 4.41 1zyeK1 LEU 41 HB2 -0.09 -0.04 -0.05 -0.04 1.64 1.42 1zyeK1 LEU 41 HB3 -0.10 0.12 -0.02 -0.04 1.64 1.60 1zyeK1 LEU 41 HG -0.04 -0.10 -0.37 -0.04 1.64 1.09 1zyeK1 LEU 41 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.77 1zyeK1 LEU 41 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.81 1zyeK1 ASP 42 H -0.14 0.07 0.07 -0.55 8.40 7.85 1zyeK1 ASP 42 HA -1.08 0.09 0.47 -0.75 4.63 3.35 1zyeK1 ASP 42 HB2 -0.30 -0.03 -0.01 -0.04 2.71 2.33 1zyeK1 ASP 42 HB3 -1.30 0.09 -0.07 -0.04 2.70 1.38 1zyeK1 PHE 43 H -3.42 0.18 0.11 -0.55 8.34 4.66 1zyeK1 PHE 43 HA -0.69 0.11 0.26 -0.75 4.62 3.55 1zyeK1 PHE 43 HB2 -0.39 0.15 -0.10 -0.04 3.15 2.78 1zyeK1 PHE 43 HB3 -0.26 0.02 0.14 -0.04 3.06 2.91 1zyeK1 PHE 43 HD2 -0.23 0.05 -0.14 -0.04 7.28 6.92 1zyeK1 PHE 43 HE2 0.12 0.00 -0.09 -0.04 7.38 7.37 1zyeK1 PHE 43 HZ 0.13 -0.03 -0.26 -0.04 7.32 7.11 1zyeK1 THR 44 H -0.42 0.12 -0.34 -0.55 8.28 7.10 1zyeK1 THR 44 HA -0.57 0.21 0.88 -0.75 4.39 4.16 1zyeK1 THR 44 HB -0.14 -0.12 0.05 -0.04 4.32 4.07 1zyeK1 THR 44 HG23 -0.17 0.03 -0.12 -0.04 1.22 0.92 1zyeK1 PHE 45 H -0.69 0.17 0.13 -0.55 8.34 7.39 1zyeK1 PHE 45 HA 0.14 0.16 0.30 -0.75 4.62 4.47 1zyeK1 PHE 45 HB2 0.06 0.00 0.06 -0.04 3.15 3.24 1zyeK1 PHE 45 HB3 0.08 0.05 0.11 -0.04 3.06 3.25 1zyeK1 PHE 45 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 1zyeK1 PHE 45 HE2 0.04 0.02 0.02 -0.04 7.38 7.41 1zyeK1 PHE 45 HZ 0.02 0.00 0.03 -0.04 7.32 7.33 1zyeK1 VAL 46 H 0.09 -0.04 -0.29 -0.55 8.24 7.45 1zyeK1 VAL 46 HA 0.13 0.14 0.43 -0.75 4.13 4.08 1zyeK1 VAL 46 HB 0.08 -0.02 -0.02 -0.04 2.12 2.13 1zyeK1 VAL 46 HG13 0.08 0.00 -0.03 -0.04 0.97 0.98 1zyeK1 VAL 46 HG23 0.10 -0.02 0.00 -0.04 0.95 0.99 1zyeK1 CYS 47 H 0.16 0.14 -0.15 -0.55 8.50 8.10 1zyeK1 CYS 47 HA 0.13 0.12 0.42 -0.75 4.58 4.50 1zyeK1 CYS 47 HB2 0.28 0.07 0.11 -0.04 2.97 3.40 1zyeK1 CYS 47 HB3 0.26 -0.03 -0.12 -0.04 2.97 3.05 1zyeK1 PRO 48 HA -0.21 0.00 -0.02 -0.51 4.44 3.70 1zyeK1 PRO 48 HB2 -0.11 0.11 -0.03 -0.04 2.28 2.20 1zyeK1 PRO 48 HB3 0.01 0.09 0.06 -0.04 2.02 2.13 1zyeK1 PRO 48 HG2 0.09 -0.03 0.04 -0.04 2.03 2.08 1zyeK1 PRO 48 HG3 0.22 0.17 0.06 -0.04 2.03 2.44 1zyeK1 PRO 48 HD2 0.16 0.18 -0.42 -0.04 3.68 3.55 1zyeK1 PRO 48 HD3 0.31 0.23 -0.03 -0.04 3.65 4.11 1zyeK1 THR 49 H 0.04 0.24 -0.22 -0.55 8.28 7.79 1zyeK1 THR 49 HA -0.02 0.08 0.23 -0.75 4.39 3.93 1zyeK1 THR 49 HB 0.01 0.01 0.07 -0.04 4.32 4.37 1zyeK1 THR 49 HG23 0.05 0.04 0.01 -0.04 1.22 1.28 1zyeK1 GLU 50 H 0.03 0.29 -0.10 -0.55 8.60 8.27 1zyeK1 GLU 50 HA 0.01 0.04 0.42 -0.75 4.29 4.00 1zyeK1 GLU 50 HB2 0.05 -0.01 0.13 -0.04 2.09 2.22 1zyeK1 GLU 50 HB3 0.08 0.15 0.10 -0.04 1.99 2.28 1zyeK1 GLU 50 HG2 0.11 -0.01 -0.13 -0.04 2.34 2.27 1zyeK1 GLU 50 HG3 0.04 0.07 0.09 -0.04 2.34 2.49 1zyeK1 ILE 51 H -0.01 0.33 -0.20 -0.55 8.25 7.81 1zyeK1 ILE 51 HA 0.20 0.03 0.35 -0.75 4.18 4.01 1zyeK1 ILE 51 HB -0.27 0.11 0.04 -0.04 1.89 1.73 1zyeK1 ILE 51 HG12 -0.25 -0.01 -0.08 -0.04 1.49 1.10 1zyeK1 ILE 51 HG13 -0.11 0.06 -0.03 -0.04 1.21 1.09 1zyeK1 ILE 51 HG23 -0.18 -0.01 -0.10 -0.04 0.93 0.60 1zyeK1 ILE 51 HD13 -0.76 -0.02 -0.16 -0.04 0.88 -0.11 1zyeK1 ILE 52 H -0.09 0.67 -0.07 -0.55 8.25 8.21 1zyeK1 ILE 52 HA -0.09 0.04 0.38 -0.75 4.18 3.77 1zyeK1 ILE 52 HB -0.07 0.09 0.17 -0.04 1.89 2.04 1zyeK1 ILE 52 HG12 -0.13 0.08 0.10 -0.04 1.49 1.50 1zyeK1 ILE 52 HG13 -0.21 -0.03 0.09 -0.04 1.21 1.03 1zyeK1 ILE 52 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1zyeK1 ILE 52 HD13 -0.11 0.00 -0.05 -0.04 0.88 0.68 1zyeK1 ALA 53 H -0.02 0.50 -0.22 -0.55 8.40 8.11 1zyeK1 ALA 53 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 1zyeK1 ALA 53 HB3 -0.10 0.05 0.14 -0.04 1.41 1.47 1zyeK1 PHE 54 H 0.15 0.43 -0.29 -0.55 8.34 8.07 1zyeK1 PHE 54 HA -0.02 -0.01 0.48 -0.75 4.62 4.31 1zyeK1 PHE 54 HB2 -0.07 0.20 0.14 -0.04 3.15 3.38 1zyeK1 PHE 54 HB3 -0.09 -0.01 -0.13 -0.04 3.06 2.78 1zyeK1 PHE 54 HD2 -0.46 0.13 -0.06 -0.04 7.28 6.85 1zyeK1 PHE 54 HE2 -0.51 -0.01 -0.14 -0.04 7.38 6.68 1zyeK1 PHE 54 HZ -0.33 -0.02 -0.15 -0.04 7.32 6.77 1zyeK1 SER 55 H 0.10 0.50 0.03 -0.55 8.46 8.54 1zyeK1 SER 55 HA 0.04 -0.07 0.46 -0.75 4.49 4.16 1zyeK1 SER 55 HB2 -0.04 0.05 0.19 -0.04 3.95 4.10 1zyeK1 SER 55 HB3 -0.04 0.23 0.22 -0.04 3.93 4.30 1zyeK1 ASP 56 H 0.02 0.56 -0.26 -0.55 8.40 8.18 1zyeK1 ASP 56 HA 0.03 0.03 0.37 -0.75 4.63 4.31 1zyeK1 ASP 56 HB2 -0.00 0.09 0.15 -0.04 2.71 2.90 1zyeK1 ASP 56 HB3 0.01 -0.06 0.01 -0.04 2.70 2.61 1zyeK1 LYS 57 H 0.04 0.47 0.01 -0.55 8.42 8.39 1zyeK1 LYS 57 HA 0.06 0.03 0.47 -0.75 4.32 4.13 1zyeK1 LYS 57 HB2 0.20 0.05 0.04 -0.04 1.87 2.12 1zyeK1 LYS 57 HB3 0.02 -0.08 0.13 -0.04 1.79 1.82 1zyeK1 LYS 57 HG2 -0.01 0.08 0.15 -0.04 1.46 1.63 1zyeK1 LYS 57 HG3 -0.06 -0.08 0.02 -0.04 1.46 1.30 1zyeK1 LYS 57 HD2 -0.06 -0.04 -0.00 -0.04 1.69 1.55 1zyeK1 LYS 57 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1zyeK1 LYS 57 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1zyeK1 LYS 57 HE3 -0.04 0.05 0.02 -0.04 2.99 2.97 1zyeK1 ALA 58 H 0.15 0.35 -1.03 -0.55 8.40 7.32 1zyeK1 ALA 58 HA 0.30 -0.00 0.19 -0.75 4.34 4.07 1zyeK1 ALA 58 HB3 0.21 -0.00 0.09 -0.04 1.41 1.67 1zyeK1 SER 59 H 0.17 0.24 -0.12 -0.55 8.46 8.21 1zyeK1 SER 59 HA 0.25 0.04 0.40 -0.75 4.49 4.42 1zyeK1 SER 59 HB2 0.06 -0.00 -0.01 -0.04 3.95 3.96 1zyeK1 SER 59 HB3 0.05 0.03 0.12 -0.04 3.93 4.08 1zyeK1 GLU 60 H 0.10 0.19 -0.21 -0.55 8.60 8.14 1zyeK1 GLU 60 HA -0.01 -0.02 0.35 -0.75 4.29 3.86 1zyeK1 GLU 60 HB2 -0.04 0.19 0.18 -0.04 2.09 2.37 1zyeK1 GLU 60 HB3 -0.30 -0.00 -0.06 -0.04 1.99 1.58 1zyeK1 GLU 60 HG2 -0.12 -0.01 0.03 -0.04 2.34 2.21 1zyeK1 GLU 60 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.28 1zyeK1 PHE 61 H 0.30 0.42 -0.28 -0.55 8.34 8.22 1zyeK1 PHE 61 HA 0.00 -0.01 0.51 -0.75 4.62 4.36 1zyeK1 PHE 61 HB2 -0.04 0.23 0.11 -0.04 3.15 3.41 1zyeK1 PHE 61 HB3 -0.05 0.04 -0.13 -0.04 3.06 2.88 1zyeK1 PHE 61 HD2 0.05 0.14 -0.14 -0.04 7.28 7.28 1zyeK1 PHE 61 HE2 -0.01 -0.04 -0.20 -0.04 7.38 7.09 1zyeK1 PHE 61 HZ -0.08 -0.02 -0.10 -0.04 7.32 7.08 1zyeK1 HIS 62 H 0.29 0.37 0.08 -0.55 8.41 8.60 1zyeK1 HIS 62 HA 0.13 0.03 0.47 -0.75 4.63 4.50 1zyeK1 HIS 62 HB2 0.08 0.04 0.20 -0.04 3.26 3.54 1zyeK1 HIS 62 HB3 0.08 -0.06 0.05 -0.04 3.20 3.23 1zyeK1 HIS 62 HD2 0.09 -0.03 0.01 -0.04 6.97 6.99 1zyeK1 HIS 62 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.73 1zyeK1 ASP 63 H 0.14 0.62 -0.13 -0.55 8.40 8.48 1zyeK1 ASP 63 HA 0.07 -0.01 0.36 -0.75 4.63 4.30 1zyeK1 ASP 63 HB2 0.02 0.18 0.13 -0.04 2.71 3.00 1zyeK1 ASP 63 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 1zyeK1 VAL 64 H 0.02 0.33 -0.19 -0.55 8.24 7.85 1zyeK1 VAL 64 HA 0.00 0.09 0.66 -0.75 4.13 4.12 1zyeK1 VAL 64 HB -0.07 -0.04 0.14 -0.04 2.12 2.12 1zyeK1 VAL 64 HG13 -0.06 -0.01 0.01 -0.04 0.97 0.86 1zyeK1 VAL 64 HG23 -0.07 0.03 0.03 -0.04 0.95 0.90 1zyeK1 ASN 65 H 0.08 0.46 -0.64 -0.55 8.53 7.89 1zyeK1 ASN 65 HA 0.11 0.05 0.34 -0.75 4.76 4.51 1zyeK1 ASN 65 HB2 0.09 -0.01 -0.08 -0.04 2.88 2.84 1zyeK1 ASN 65 HB3 0.12 0.17 -0.04 -0.04 2.79 3.00 1zyeK1 ASN 65 HD21 0.16 0.15 0.17 -0.04 7.03 7.47 1zyeK1 ASN 65 HD22 0.23 0.00 0.11 -0.04 7.74 8.04 1zyeK1 CYS 66 H 0.09 0.46 0.02 -0.55 8.50 8.52 1zyeK1 CYS 66 HA 0.20 0.25 1.06 -0.75 4.58 5.33 1zyeK1 CYS 66 HB2 0.15 0.04 -0.29 -0.04 2.97 2.83 1zyeK1 CYS 66 HB3 0.27 -0.11 -0.07 -0.04 2.97 3.02 1zyeK1 GLU 67 H 0.11 0.82 0.34 -0.55 8.60 9.32 1zyeK1 GLU 67 HA -0.13 0.13 0.80 -0.75 4.29 4.33 1zyeK1 GLU 67 HB2 0.12 0.03 0.05 -0.04 2.09 2.25 1zyeK1 GLU 67 HB3 0.17 -0.07 -0.04 -0.04 1.99 2.01 1zyeK1 GLU 67 HG2 0.24 0.06 -0.09 -0.04 2.34 2.52 1zyeK1 GLU 67 HG3 0.50 -0.00 -0.06 -0.04 2.34 2.74 1zyeK1 VAL 68 H -0.07 0.24 0.14 -0.55 8.24 8.00 1zyeK1 VAL 68 HA -0.18 0.26 0.92 -0.75 4.13 4.37 1zyeK1 VAL 68 HB -0.11 -0.03 0.09 -0.04 2.12 2.03 1zyeK1 VAL 68 HG13 -0.19 -0.01 -0.18 -0.04 0.97 0.55 1zyeK1 VAL 68 HG23 -0.55 0.01 -0.23 -0.04 0.95 0.15 1zyeK1 VAL 69 H -0.22 0.53 0.11 -0.55 8.24 8.11 1zyeK1 VAL 69 HA -0.16 0.21 0.83 -0.75 4.13 4.25 1zyeK1 VAL 69 HB -0.08 -0.03 0.06 -0.04 2.12 2.03 1zyeK1 VAL 69 HG13 -0.33 -0.02 -0.23 -0.04 0.97 0.36 1zyeK1 VAL 69 HG23 -0.31 0.01 -0.25 -0.04 0.95 0.37 1zyeK1 ALA 70 H -0.32 0.36 0.16 -0.55 8.40 8.06 1zyeK1 ALA 70 HA -1.38 0.26 0.79 -0.75 4.34 3.26 1zyeK1 ALA 70 HB3 -0.55 -0.01 0.05 -0.04 1.41 0.86 1zyeK1 VAL 71 H -0.65 0.61 0.39 -0.55 8.24 8.05 1zyeK1 VAL 71 HA -0.33 0.22 0.73 -0.75 4.13 4.00 1zyeK1 VAL 71 HB -0.58 0.03 -0.20 -0.04 2.12 1.33 1zyeK1 VAL 71 HG13 -1.54 0.01 -0.28 -0.04 0.97 -0.89 1zyeK1 VAL 71 HG23 -0.38 -0.02 -0.26 -0.04 0.95 0.24 1zyeK1 SER 72 H -0.19 0.49 0.27 -0.55 8.46 8.49 1zyeK1 SER 72 HA -0.27 0.20 0.57 -0.75 4.49 4.24 1zyeK1 SER 72 HB2 -0.60 0.35 0.04 -0.04 3.95 3.69 1zyeK1 SER 72 HB3 -1.71 -0.01 -0.30 -0.04 3.93 1.88 1zyeK1 VAL 73 H -0.13 0.37 0.26 -0.55 8.24 8.20 1zyeK1 VAL 73 HA -0.07 0.05 0.28 -0.75 4.13 3.64 1zyeK1 VAL 73 HB -0.05 0.08 0.26 -0.04 2.12 2.37 1zyeK1 VAL 73 HG13 -0.03 -0.01 0.04 -0.04 0.97 0.93 1zyeK1 VAL 73 HG23 -0.06 0.12 0.18 -0.04 0.95 1.15 1zyeK1 ASP 74 H -0.13 0.07 -0.62 -0.55 8.40 7.16 1zyeK1 ASP 74 HA -0.11 0.16 0.50 -0.75 4.63 4.43 1zyeK1 ASP 74 HB2 -0.22 0.03 -0.06 -0.04 2.71 2.42 1zyeK1 ASP 74 HB3 -0.14 -0.02 0.07 -0.04 2.70 2.57 1zyeK1 SER 75 H -0.12 0.14 0.20 -0.55 8.46 8.13 1zyeK1 SER 75 HA -0.18 0.11 0.61 -0.75 4.49 4.27 1zyeK1 SER 75 HB2 -0.16 -0.01 0.16 -0.04 3.95 3.89 1zyeK1 SER 75 HB3 -0.08 0.17 0.19 -0.04 3.93 4.17 1zyeK1 HIS 76 H -0.50 0.19 0.19 -0.55 8.41 7.75 1zyeK1 HIS 76 HA -0.29 0.15 0.29 -0.75 4.63 4.03 1zyeK1 HIS 76 HB2 -0.43 0.05 -0.05 -0.04 3.26 2.80 1zyeK1 HIS 76 HB3 -0.28 0.14 0.04 -0.04 3.20 3.06 1zyeK1 HIS 76 HD2 -3.09 0.05 -0.18 -0.04 6.97 3.70 1zyeK1 HIS 76 HE1 -0.20 0.04 0.05 -0.04 7.75 7.59 1zyeK1 PHE 77 H -0.47 -0.01 -0.40 -0.55 8.34 6.91 1zyeK1 PHE 77 HA 0.15 0.15 0.53 -0.75 4.62 4.69 1zyeK1 PHE 77 HB2 -0.15 -0.05 0.05 -0.04 3.15 2.96 1zyeK1 PHE 77 HB3 0.02 0.09 -0.01 -0.04 3.06 3.11 1zyeK1 PHE 77 HD2 -0.11 -0.01 0.02 -0.04 7.28 7.14 1zyeK1 PHE 77 HE2 0.09 0.03 0.00 -0.04 7.38 7.46 1zyeK1 PHE 77 HZ 0.14 0.04 -0.01 -0.04 7.32 7.45 1zyeK1 SER 78 H 0.04 0.07 -0.18 -0.55 8.46 7.84 1zyeK1 SER 78 HA 0.27 0.08 0.37 -0.75 4.49 4.47 1zyeK1 SER 78 HB2 -0.05 0.11 0.11 -0.04 3.95 4.09 1zyeK1 SER 78 HB3 0.08 0.01 -0.09 -0.04 3.93 3.89 1zyeK1 HIS 79 H 0.00 0.33 -0.30 -0.55 8.41 7.90 1zyeK1 HIS 79 HA 0.17 0.01 0.27 -0.75 4.63 4.32 1zyeK1 HIS 79 HB2 0.11 0.08 0.07 -0.04 3.26 3.48 1zyeK1 HIS 79 HB3 0.12 0.06 -0.05 -0.04 3.20 3.28 1zyeK1 HIS 79 HD2 0.02 0.14 -0.37 -0.04 6.97 6.71 1zyeK1 HIS 79 HE1 -0.03 -0.12 -0.16 -0.04 7.75 7.39 1zyeK1 LEU 80 H 0.30 0.42 -0.23 -0.55 8.37 8.32 1zyeK1 LEU 80 HA 0.19 0.05 0.31 -0.75 4.35 4.15 1zyeK1 LEU 80 HB2 0.37 0.06 0.13 -0.04 1.64 2.16 1zyeK1 LEU 80 HB3 0.29 0.01 0.16 -0.04 1.64 2.06 1zyeK1 LEU 80 HG 0.13 -0.01 -0.10 -0.04 1.64 1.62 1zyeK1 LEU 80 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.94 1zyeK1 LEU 80 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1zyeK1 ALA 81 H 0.29 0.51 -0.01 -0.55 8.40 8.64 1zyeK1 ALA 81 HA 0.25 -0.01 0.36 -0.75 4.34 4.18 1zyeK1 ALA 81 HB3 0.37 0.01 0.07 -0.04 1.41 1.82 1zyeK1 TRP 82 H 0.36 0.50 -0.48 -0.55 7.97 7.81 1zyeK1 TRP 82 HA 0.12 0.02 0.47 -0.75 4.62 4.48 1zyeK1 TRP 82 HB2 -0.63 0.04 0.07 -0.04 3.23 2.66 1zyeK1 TRP 82 HB3 -0.19 0.08 0.09 -0.04 3.23 3.17 1zyeK1 TRP 82 HD1 0.11 0.05 0.08 -0.04 7.22 7.42 1zyeK1 TRP 82 HE1 0.07 0.22 -0.10 -0.04 10.20 10.35 1zyeK1 TRP 82 HE3 -0.18 0.06 -0.05 -0.04 7.59 7.38 1zyeK1 TRP 82 HZ2 -0.03 0.24 0.04 -0.04 7.44 7.65 1zyeK1 TRP 82 HZ3 -0.26 0.03 -0.12 -0.04 7.13 6.75 1zyeK1 TRP 82 HH2 -0.12 -0.03 -0.06 -0.04 7.19 6.94 1zyeK1 ILE 83 H 0.18 0.63 0.19 -0.55 8.25 8.69 1zyeK1 ILE 83 HA -0.09 0.06 0.55 -0.75 4.18 3.95 1zyeK1 ILE 83 HB 0.09 0.05 0.17 -0.04 1.89 2.16 1zyeK1 ILE 83 HG12 -0.06 0.06 0.01 -0.04 1.49 1.45 1zyeK1 ILE 83 HG13 0.01 -0.04 0.03 -0.04 1.21 1.17 1zyeK1 ILE 83 HG23 0.03 0.03 -0.22 -0.04 0.93 0.73 1zyeK1 ILE 83 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1zyeK1 ASN 84 H 0.16 0.65 -0.24 -0.55 8.53 8.55 1zyeK1 ASN 84 HA 0.08 0.02 0.40 -0.75 4.76 4.50 1zyeK1 ASN 84 HB2 0.15 0.05 -0.02 -0.04 2.88 3.03 1zyeK1 ASN 84 HB3 0.10 -0.07 0.06 -0.04 2.79 2.85 1zyeK1 ASN 84 HD21 0.07 -0.03 -0.07 -0.04 7.03 6.96 1zyeK1 ASN 84 HD22 0.12 -0.04 -0.14 -0.04 7.74 7.64 1zyeK1 THR 85 H 0.19 0.26 -0.43 -0.55 8.28 7.75 1zyeK1 THR 85 HA 0.15 0.11 0.79 -0.75 4.39 4.68 1zyeK1 THR 85 HB 0.32 -0.05 0.21 -0.04 4.32 4.76 1zyeK1 THR 85 HG23 0.23 0.01 -0.09 -0.04 1.22 1.33 1zyeK1 PRO 86 HA 0.02 0.09 0.53 -0.51 4.44 4.57 1zyeK1 PRO 86 HB2 0.04 -0.10 -0.01 -0.04 2.28 2.17 1zyeK1 PRO 86 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1zyeK1 PRO 86 HG2 0.05 0.02 0.08 -0.04 2.03 2.13 1zyeK1 PRO 86 HG3 0.05 0.10 0.06 -0.04 2.03 2.19 1zyeK1 PRO 86 HD2 0.08 0.04 0.20 -0.04 3.68 3.96 1zyeK1 PRO 86 HD3 0.08 0.32 0.30 -0.04 3.65 4.31 1zyeK1 ARG 87 H -0.00 0.15 -0.01 -0.55 8.46 8.05 1zyeK1 ARG 87 HA -0.03 0.32 -0.03 -0.75 4.34 3.84 1zyeK1 ARG 87 HB2 -0.01 -0.10 0.04 -0.04 1.90 1.79 1zyeK1 ARG 87 HB3 -0.02 0.01 -0.09 -0.04 1.80 1.66 1zyeK1 ARG 87 HG2 -0.09 0.13 -0.07 -0.04 1.67 1.60 1zyeK1 ARG 87 HG3 -0.07 0.01 -0.37 -0.04 1.67 1.20 1zyeK1 ARG 87 HD2 -0.02 -0.11 -0.00 -0.04 3.22 3.04 1zyeK1 ARG 87 HD3 -0.04 -0.06 -0.01 -0.04 3.22 3.07 1zyeK1 LYS 88 H 0.02 0.04 -0.22 -0.55 8.42 7.70 1zyeK1 LYS 88 HA 0.03 0.04 0.36 -0.75 4.32 3.99 1zyeK1 LYS 88 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 1zyeK1 LYS 88 HB3 0.03 0.01 -0.06 -0.04 1.79 1.73 1zyeK1 LYS 88 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 1zyeK1 LYS 88 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 1zyeK1 LYS 88 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1zyeK1 LYS 88 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1zyeK1 LYS 88 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 1zyeK1 LYS 88 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1zyeK1 ASN 89 H 0.06 0.42 -0.43 -0.55 8.53 8.04 1zyeK1 ASN 89 HA 0.07 0.18 0.84 -0.75 4.76 5.10 1zyeK1 ASN 89 HB2 0.11 -0.00 0.21 -0.04 2.88 3.16 1zyeK1 ASN 89 HB3 0.08 -0.01 0.11 -0.04 2.79 2.93 1zyeK1 ASN 89 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.95 1zyeK1 ASN 89 HD22 0.05 0.04 -0.12 -0.04 7.74 7.67 1zyeK1 GLY 90 H 0.09 0.54 -0.24 -0.55 8.43 8.28 1zyeK1 GLY 90 HA2 0.16 -0.01 0.32 -0.51 4.01 3.97 1zyeK1 GLY 90 HA3 0.25 0.01 0.36 -0.51 4.01 4.12 1zyeK1 GLY 91 H 0.14 0.17 -0.59 -0.55 8.43 7.60 1zyeK1 GLY 91 HA2 0.10 -0.01 0.31 -0.51 4.01 3.90 1zyeK1 GLY 91 HA3 0.07 0.05 0.11 -0.51 4.01 3.73 1zyeK1 LEU 92 H -0.51 0.50 0.19 -0.55 8.37 8.01 1zyeK1 LEU 92 HA -0.45 0.10 0.79 -0.75 4.35 4.03 1zyeK1 LEU 92 HB2 -0.45 0.08 -0.03 -0.04 1.64 1.20 1zyeK1 LEU 92 HB3 -0.41 0.03 -0.05 -0.04 1.64 1.17 1zyeK1 LEU 92 HG -2.27 -0.07 -0.13 -0.04 1.64 -0.87 1zyeK1 LEU 92 HD13 -0.42 -0.02 -0.11 -0.04 0.93 0.34 1zyeK1 LEU 92 HD23 -0.99 -0.01 -0.09 -0.04 0.89 -0.23 1zyeK1 GLY 93 H -0.11 0.38 0.21 -0.55 8.43 8.36 1zyeK1 GLY 93 HA2 -0.00 0.10 0.34 -0.51 4.01 3.94 1zyeK1 GLY 93 HA3 -0.02 -0.13 0.59 -0.51 4.01 3.93 1zyeK1 HIS 94 H 0.10 -0.02 0.15 -0.55 8.41 8.09 1zyeK1 HIS 94 HA -0.02 0.01 0.34 -0.75 4.63 4.21 1zyeK1 HIS 94 HB2 -0.02 -0.04 0.12 -0.04 3.26 3.29 1zyeK1 HIS 94 HB3 -0.02 -0.02 0.09 -0.04 3.20 3.20 1zyeK1 HIS 94 HD2 -0.01 -0.03 -0.12 -0.04 6.97 6.77 1zyeK1 HIS 94 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1zyeK1 MET 95 H -0.34 0.17 0.17 -0.55 8.47 7.92 1zyeK1 MET 95 HA -0.26 0.13 0.99 -0.75 4.52 4.63 1zyeK1 MET 95 HB2 -0.15 0.11 -0.08 -0.04 2.15 1.98 1zyeK1 MET 95 HB3 -0.13 0.10 0.10 -0.04 2.03 2.05 1zyeK1 MET 95 HG2 -0.13 0.10 -0.04 -0.04 2.63 2.52 1zyeK1 MET 95 HG3 -0.12 -0.30 0.08 -0.04 2.56 2.17 1zyeK1 MET 95 HE3 -0.19 0.04 -0.07 -0.04 2.10 1.83 1zyeK1 ASN 96 H -0.16 0.10 0.19 -0.55 8.53 8.12 1zyeK1 ASN 96 HA -0.13 0.20 0.81 -0.75 4.76 4.88 1zyeK1 ASN 96 HB2 -0.01 0.18 0.25 -0.04 2.88 3.26 1zyeK1 ASN 96 HB3 0.03 -0.05 0.19 -0.04 2.79 2.92 1zyeK1 ASN 96 HD21 0.08 -0.05 -0.09 -0.04 7.03 6.93 1zyeK1 ASN 96 HD22 -0.04 0.08 -0.10 -0.04 7.74 7.64 1zyeK1 ILE 97 H -0.06 0.01 -0.05 -0.55 8.25 7.59 1zyeK1 ILE 97 HA 0.05 0.17 0.89 -0.75 4.18 4.54 1zyeK1 ILE 97 HB -0.04 0.16 0.05 -0.04 1.89 2.03 1zyeK1 ILE 97 HG12 -0.04 -0.16 0.08 -0.04 1.49 1.32 1zyeK1 ILE 97 HG13 -0.08 0.06 -0.17 -0.04 1.21 0.97 1zyeK1 ILE 97 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 1zyeK1 ILE 97 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.77 1zyeK1 ALA 98 H 0.02 0.19 0.25 -0.55 8.40 8.31 1zyeK1 ALA 98 HA 0.00 0.30 0.66 -0.75 4.34 4.55 1zyeK1 ALA 98 HB3 0.04 -0.03 0.04 -0.04 1.41 1.42 1zyeK1 LEU 99 H -0.03 0.46 0.16 -0.55 8.37 8.42 1zyeK1 LEU 99 HA -0.20 0.25 0.97 -0.75 4.35 4.62 1zyeK1 LEU 99 HB2 -0.10 0.12 0.16 -0.04 1.64 1.77 1zyeK1 LEU 99 HB3 -0.42 -0.12 0.02 -0.04 1.64 1.07 1zyeK1 LEU 99 HG -0.31 -0.03 -0.09 -0.04 1.64 1.17 1zyeK1 LEU 99 HD13 -0.17 0.09 -0.20 -0.04 0.93 0.60 1zyeK1 LEU 99 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.58 1zyeK1 LEU 100 H -0.18 0.83 0.16 -0.55 8.37 8.63 1zyeK1 LEU 100 HA 0.01 0.00 0.45 -0.75 4.35 4.06 1zyeK1 LEU 100 HB2 -0.15 0.01 -0.11 -0.04 1.64 1.34 1zyeK1 LEU 100 HB3 -0.27 0.02 0.02 -0.04 1.64 1.37 1zyeK1 LEU 100 HG -0.12 0.02 -0.43 -0.04 1.64 1.07 1zyeK1 LEU 100 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 1zyeK1 LEU 100 HD23 -0.33 -0.01 -0.28 -0.04 0.89 0.23 1zyeK1 SER 101 H 0.03 0.71 0.36 -0.55 8.46 9.01 1zyeK1 SER 101 HA -0.03 0.23 0.92 -0.75 4.49 4.85 1zyeK1 SER 101 HB2 -0.12 -0.08 0.01 -0.04 3.95 3.72 1zyeK1 SER 101 HB3 -0.00 0.07 0.31 -0.04 3.93 4.27 1zyeK1 ASP 102 H -0.08 0.65 0.20 -0.55 8.40 8.62 1zyeK1 ASP 102 HA -0.03 0.16 0.90 -0.75 4.63 4.90 1zyeK1 ASP 102 HB2 -0.07 0.10 -0.16 -0.04 2.71 2.53 1zyeK1 ASP 102 HB3 -0.04 0.07 -0.12 -0.04 2.70 2.57 1zyeK1 LEU 103 H -0.03 0.16 -0.19 -0.55 8.37 7.76 1zyeK1 LEU 103 HA -0.05 0.32 0.19 -0.75 4.35 4.06 1zyeK1 LEU 103 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.61 1zyeK1 LEU 103 HB3 -0.01 0.03 0.01 -0.04 1.64 1.64 1zyeK1 LEU 103 HG -0.06 -0.14 0.02 -0.04 1.64 1.41 1zyeK1 LEU 103 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 1zyeK1 LEU 103 HD23 -0.04 0.06 0.07 -0.04 0.89 0.94 1zyeK1 THR 104 H -0.00 0.02 -0.20 -0.55 8.28 7.55 1zyeK1 THR 104 HA -0.00 0.19 0.38 -0.75 4.39 4.21 1zyeK1 THR 104 HB 0.01 0.09 0.17 -0.04 4.32 4.55 1zyeK1 THR 104 HG23 0.01 0.01 0.04 -0.04 1.22 1.25 1zyeK1 LYS 105 H -0.01 0.51 -0.66 -0.55 8.42 7.71 1zyeK1 LYS 105 HA -0.00 0.05 0.26 -0.75 4.32 3.87 1zyeK1 LYS 105 HB2 -0.00 0.20 -0.07 -0.04 1.87 1.95 1zyeK1 LYS 105 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 1zyeK1 LYS 105 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 1zyeK1 LYS 105 HG3 -0.02 0.10 0.03 -0.04 1.46 1.53 1zyeK1 LYS 105 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 1zyeK1 LYS 105 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 1zyeK1 LYS 105 HE2 -0.02 -0.04 0.07 -0.04 2.99 2.97 1zyeK1 LYS 105 HE3 -0.02 0.10 0.18 -0.04 2.99 3.21 1zyeK1 GLN 106 H 0.02 -0.04 -0.79 -0.55 8.47 7.12 1zyeK1 GLN 106 HA 0.03 0.16 0.27 -0.75 4.36 4.06 1zyeK1 GLN 106 HB2 0.03 -0.08 0.03 -0.04 2.15 2.09 1zyeK1 GLN 106 HB3 0.06 0.04 -0.08 -0.04 2.02 2.00 1zyeK1 GLN 106 HG2 0.02 0.13 -0.00 -0.04 2.40 2.51 1zyeK1 GLN 106 HG3 0.03 0.00 0.01 -0.04 2.39 2.39 1zyeK1 GLN 106 HE21 0.04 0.04 -0.00 -0.04 6.97 7.00 1zyeK1 GLN 106 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 1zyeK1 ILE 107 H 0.05 0.06 -0.14 -0.55 8.25 7.67 1zyeK1 ILE 107 HA 0.16 0.19 0.34 -0.75 4.18 4.11 1zyeK1 ILE 107 HB 0.03 -0.08 -0.04 -0.04 1.89 1.76 1zyeK1 ILE 107 HG12 0.12 0.06 0.00 -0.04 1.49 1.63 1zyeK1 ILE 107 HG13 0.05 -0.12 0.03 -0.04 1.21 1.13 1zyeK1 ILE 107 HG23 -0.07 0.04 -0.28 -0.04 0.93 0.57 1zyeK1 ILE 107 HD13 -0.07 0.07 -0.15 -0.04 0.88 0.68 1zyeK1 SER 108 H 0.10 0.06 -0.30 -0.55 8.46 7.77 1zyeK1 SER 108 HA -0.24 0.11 0.34 -0.75 4.49 3.95 1zyeK1 SER 108 HB2 -0.01 0.16 -0.14 -0.04 3.95 3.93 1zyeK1 SER 108 HB3 -0.10 -0.02 -0.17 -0.04 3.93 3.60 1zyeK1 ARG 109 H 0.02 0.26 -0.48 -0.55 8.46 7.72 1zyeK1 ARG 109 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 1zyeK1 ARG 109 HB2 0.00 0.09 0.07 -0.04 1.90 2.02 1zyeK1 ARG 109 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 1zyeK1 ARG 109 HG2 -0.00 0.02 -0.18 -0.04 1.67 1.47 1zyeK1 ARG 109 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 1zyeK1 ARG 109 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1zyeK1 ARG 109 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1zyeK1 ASP 110 H 0.06 0.54 -0.02 -0.55 8.40 8.43 1zyeK1 ASP 110 HA -0.02 0.06 0.48 -0.75 4.63 4.39 1zyeK1 ASP 110 HB2 0.16 0.07 0.15 -0.04 2.71 3.05 1zyeK1 ASP 110 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.64 1zyeK1 TYR 111 H 0.12 0.29 -0.35 -0.55 8.29 7.80 1zyeK1 TYR 111 HA -0.21 0.18 0.73 -0.75 4.56 4.51 1zyeK1 TYR 111 HB2 -0.40 -0.02 0.01 -0.04 3.06 2.60 1zyeK1 TYR 111 HB3 -0.44 -0.02 0.03 -0.04 2.98 2.51 1zyeK1 TYR 111 HD2 -1.21 0.08 -0.07 -0.04 7.15 5.91 1zyeK1 TYR 111 HE2 -0.20 0.00 -0.16 -0.04 6.85 6.45 1zyeK1 GLY 112 H -0.03 0.27 -0.67 -0.55 8.43 7.45 1zyeK1 GLY 112 HA2 -0.02 0.04 0.33 -0.51 4.01 3.84 1zyeK1 GLY 112 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 1zyeK1 VAL 113 H -0.12 0.42 -0.09 -0.55 8.24 7.90 1zyeK1 VAL 113 HA -0.06 0.22 0.76 -0.75 4.13 4.29 1zyeK1 VAL 113 HB -0.18 -0.14 0.13 -0.04 2.12 1.89 1zyeK1 VAL 113 HG13 -0.02 0.09 -0.19 -0.04 0.97 0.81 1zyeK1 VAL 113 HG23 -0.87 -0.02 -0.12 -0.04 0.95 -0.10 1zyeK1 LEU 114 H -0.07 0.22 -0.04 -0.55 8.37 7.93 1zyeK1 LEU 114 HA -0.05 0.08 0.43 -0.75 4.35 4.06 1zyeK1 LEU 114 HB2 -0.04 -0.13 -0.41 -0.04 1.64 1.01 1zyeK1 LEU 114 HB3 -0.03 0.02 -0.07 -0.04 1.64 1.52 1zyeK1 LEU 114 HG -0.02 -0.05 -0.68 -0.04 1.64 0.85 1zyeK1 LEU 114 HD13 -0.02 0.02 -0.31 -0.04 0.93 0.58 1zyeK1 LEU 114 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 1zyeK1 LEU 115 H -0.03 0.45 0.30 -0.55 8.37 8.54 1zyeK1 LEU 115 HA -0.02 0.06 0.70 -0.75 4.35 4.33 1zyeK1 LEU 115 HB2 -0.01 0.21 0.24 -0.04 1.64 2.04 1zyeK1 LEU 115 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.55 1zyeK1 LEU 115 HG -0.01 -0.03 0.05 -0.04 1.64 1.61 1zyeK1 LEU 115 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.85 1zyeK1 LEU 115 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1zyeK1 GLU 116 H -0.01 0.22 0.12 -0.55 8.60 8.38 1zyeK1 GLU 116 HA -0.01 0.09 0.24 -0.75 4.29 3.85 1zyeK1 GLU 116 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1zyeK1 GLU 116 HB3 -0.01 0.04 0.02 -0.04 1.99 1.99 1zyeK1 GLU 116 HG2 -0.01 0.11 0.04 -0.04 2.34 2.44 1zyeK1 GLU 116 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1zyeK1 GLY 117 H -0.01 -0.02 -0.21 -0.55 8.43 7.65 1zyeK1 GLY 117 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 1zyeK1 GLY 117 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.78 1zyeK1 PRO 118 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1zyeK1 PRO 118 HB2 -0.01 0.00 -0.14 -0.04 2.28 2.09 1zyeK1 PRO 118 HB3 -0.01 0.02 0.03 -0.04 2.02 2.01 1zyeK1 PRO 118 HG2 -0.01 0.02 0.02 -0.04 2.03 2.03 1zyeK1 PRO 118 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 1zyeK1 PRO 118 HD2 -0.01 0.11 -0.16 -0.04 3.68 3.58 1zyeK1 PRO 118 HD3 -0.01 0.02 0.10 -0.04 3.65 3.72 1zyeK1 GLY 119 H -0.01 0.42 -0.21 -0.55 8.43 8.08 1zyeK1 GLY 119 HA2 -0.02 0.02 0.24 -0.51 4.01 3.74 1zyeK1 GLY 119 HA3 -0.02 0.10 0.58 -0.51 4.01 4.16 1zyeK1 LEU 120 H -0.02 0.22 0.14 -0.55 8.37 8.16 1zyeK1 LEU 120 HA -0.03 0.10 0.66 -0.75 4.35 4.32 1zyeK1 LEU 120 HB2 -0.04 0.08 0.14 -0.04 1.64 1.79 1zyeK1 LEU 120 HB3 -0.03 0.10 -0.22 -0.04 1.64 1.45 1zyeK1 LEU 120 HG -0.01 -0.01 -0.09 -0.04 1.64 1.49 1zyeK1 LEU 120 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 1zyeK1 LEU 120 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 1zyeK1 ALA 121 H -0.03 0.21 0.22 -0.55 8.40 8.25 1zyeK1 ALA 121 HA -0.04 0.12 0.68 -0.75 4.34 4.35 1zyeK1 ALA 121 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1zyeK1 LEU 122 H -0.04 0.68 0.31 -0.55 8.37 8.76 1zyeK1 LEU 122 HA 0.02 0.03 0.64 -0.75 4.35 4.28 1zyeK1 LEU 122 HB2 -0.03 0.05 0.11 -0.04 1.64 1.73 1zyeK1 LEU 122 HB3 0.00 0.07 0.01 -0.04 1.64 1.69 1zyeK1 LEU 122 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 1zyeK1 LEU 122 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1zyeK1 LEU 122 HD23 0.01 -0.00 0.05 -0.04 0.89 0.90 1zyeK1 ARG 123 H 0.06 0.36 0.07 -0.55 8.46 8.40 1zyeK1 ARG 123 HA 0.18 0.32 0.55 -0.75 4.34 4.63 1zyeK1 ARG 123 HB2 0.08 0.13 0.17 -0.04 1.90 2.23 1zyeK1 ARG 123 HB3 0.13 -0.04 0.14 -0.04 1.80 1.99 1zyeK1 ARG 123 HG2 0.18 -0.02 0.04 -0.04 1.67 1.84 1zyeK1 ARG 123 HG3 0.10 -0.09 -0.03 -0.04 1.67 1.61 1zyeK1 ARG 123 HD2 0.08 0.11 -0.07 -0.04 3.22 3.30 1zyeK1 ARG 123 HD3 0.12 -0.08 -0.05 -0.04 3.22 3.17 1zyeK1 GLY 124 H 0.16 0.39 0.06 -0.55 8.43 8.49 1zyeK1 GLY 124 HA2 -0.06 0.28 0.85 -0.51 4.01 4.57 1zyeK1 GLY 124 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 1zyeK1 LEU 125 H -0.25 0.71 0.44 -0.55 8.37 8.72 1zyeK1 LEU 125 HA 0.21 0.18 0.86 -0.75 4.35 4.85 1zyeK1 LEU 125 HB2 0.10 0.03 -0.18 -0.04 1.64 1.56 1zyeK1 LEU 125 HB3 0.05 -0.12 0.07 -0.04 1.64 1.60 1zyeK1 LEU 125 HG 0.10 0.05 -0.14 -0.04 1.64 1.61 1zyeK1 LEU 125 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 1zyeK1 LEU 125 HD23 0.20 0.01 -0.39 -0.04 0.89 0.66 1zyeK1 PHE 126 H 0.32 0.79 0.31 -0.55 8.34 9.21 1zyeK1 PHE 126 HA 0.10 0.34 1.14 -0.75 4.62 5.44 1zyeK1 PHE 126 HB2 0.13 -0.03 0.12 -0.04 3.15 3.32 1zyeK1 PHE 126 HB3 0.15 -0.01 0.00 -0.04 3.06 3.16 1zyeK1 PHE 126 HD2 0.17 0.04 -0.13 -0.04 7.28 7.32 1zyeK1 PHE 126 HE2 0.02 0.02 -0.11 -0.04 7.38 7.26 1zyeK1 PHE 126 HZ 0.04 0.30 -0.02 -0.04 7.32 7.60 1zyeK1 ILE 127 H 0.23 0.52 0.26 -0.55 8.25 8.71 1zyeK1 ILE 127 HA 0.17 0.31 1.09 -0.75 4.18 5.00 1zyeK1 ILE 127 HB 0.16 -0.11 0.16 -0.04 1.89 2.06 1zyeK1 ILE 127 HG12 0.21 0.05 -0.10 -0.04 1.49 1.61 1zyeK1 ILE 127 HG13 0.33 -0.06 -0.22 -0.04 1.21 1.22 1zyeK1 ILE 127 HG23 0.21 0.01 -0.19 -0.04 0.93 0.92 1zyeK1 ILE 127 HD13 0.16 -0.00 -0.13 -0.04 0.88 0.87 1zyeK1 ILE 128 H 0.11 0.74 0.28 -0.55 8.25 8.82 1zyeK1 ILE 128 HA 0.02 0.19 0.87 -0.75 4.18 4.50 1zyeK1 ILE 128 HB 0.05 -0.01 0.08 -0.04 1.89 1.97 1zyeK1 ILE 128 HG12 0.13 -0.01 -0.18 -0.04 1.49 1.39 1zyeK1 ILE 128 HG13 0.17 -0.12 -0.36 -0.04 1.21 0.85 1zyeK1 ILE 128 HG23 0.04 0.04 -0.29 -0.04 0.93 0.69 1zyeK1 ILE 128 HD13 0.13 0.00 -0.10 -0.04 0.88 0.88 1zyeK1 ASP 129 H -0.11 0.63 0.30 -0.55 8.40 8.67 1zyeK1 ASP 129 HA -0.82 0.21 0.75 -0.75 4.63 4.01 1zyeK1 ASP 129 HB2 -0.46 0.09 0.14 -0.04 2.71 2.43 1zyeK1 ASP 129 HB3 -0.21 0.05 0.09 -0.04 2.70 2.59 1zyeK1 PRO 130 HA -0.07 0.27 0.49 -0.51 4.44 4.62 1zyeK1 PRO 130 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.17 1zyeK1 PRO 130 HB3 -0.04 0.07 -0.16 -0.04 2.02 1.85 1zyeK1 PRO 130 HG2 -0.16 -0.01 0.03 -0.04 2.03 1.86 1zyeK1 PRO 130 HG3 -0.09 0.13 -0.03 -0.04 2.03 1.99 1zyeK1 PRO 130 HD2 -1.19 0.05 0.20 -0.04 3.68 2.70 1zyeK1 PRO 130 HD3 -1.01 0.21 -0.15 -0.04 3.65 2.66 1zyeK1 ASN 131 H -0.09 0.05 -0.53 -0.55 8.53 7.42 1zyeK1 ASN 131 HA 0.02 0.20 0.90 -0.75 4.76 5.12 1zyeK1 ASN 131 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.83 1zyeK1 ASN 131 HB3 0.07 0.01 0.12 -0.04 2.79 2.95 1zyeK1 ASN 131 HD21 0.02 0.00 -0.00 -0.04 7.03 7.01 1zyeK1 ASN 131 HD22 0.04 -0.00 0.07 -0.04 7.74 7.80 1zyeK1 GLY 132 H -0.01 0.79 -0.10 -0.55 8.43 8.57 1zyeK1 GLY 132 HA2 0.06 0.06 0.23 -0.51 4.01 3.86 1zyeK1 GLY 132 HA3 0.13 0.06 0.46 -0.51 4.01 4.15 1zyeK1 VAL 133 H -0.04 0.03 -0.17 -0.55 8.24 7.51 1zyeK1 VAL 133 HA -0.17 0.21 0.64 -0.75 4.13 4.05 1zyeK1 VAL 133 HB -0.11 -0.10 -0.02 -0.04 2.12 1.85 1zyeK1 VAL 133 HG13 -0.14 0.05 -0.33 -0.04 0.97 0.51 1zyeK1 VAL 133 HG23 -0.32 0.01 -0.23 -0.04 0.95 0.37 1zyeK1 ILE 134 H -0.05 0.63 0.19 -0.55 8.25 8.48 1zyeK1 ILE 134 HA 0.03 0.12 0.74 -0.75 4.18 4.32 1zyeK1 ILE 134 HB 0.19 -0.01 -0.05 -0.04 1.89 1.97 1zyeK1 ILE 134 HG12 0.15 0.03 -0.33 -0.04 1.49 1.30 1zyeK1 ILE 134 HG13 0.05 -0.08 -0.18 -0.04 1.21 0.96 1zyeK1 ILE 134 HG23 0.02 0.05 -0.08 -0.04 0.93 0.89 1zyeK1 ILE 134 HD13 0.17 -0.04 -0.42 -0.04 0.88 0.55 1zyeK1 LYS 135 H -0.06 0.72 0.42 -0.55 8.42 8.94 1zyeK1 LYS 135 HA -0.14 0.16 0.70 -0.75 4.32 4.28 1zyeK1 LYS 135 HB2 -0.90 0.01 0.00 -0.04 1.87 0.95 1zyeK1 LYS 135 HB3 -1.23 -0.01 0.07 -0.04 1.79 0.58 1zyeK1 LYS 135 HG2 -0.20 0.06 0.02 -0.04 1.46 1.30 1zyeK1 LYS 135 HG3 -0.36 -0.00 -0.05 -0.04 1.46 1.01 1zyeK1 LYS 135 HD2 -0.14 0.04 -0.25 -0.04 1.69 1.30 1zyeK1 LYS 135 HD3 -0.11 -0.06 -0.13 -0.04 1.68 1.34 1zyeK1 LYS 135 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1zyeK1 LYS 135 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.84 1zyeK1 HIS 136 H 0.06 0.19 0.18 -0.55 8.41 8.30 1zyeK1 HIS 136 HA 0.08 0.14 0.68 -0.75 4.63 4.78 1zyeK1 HIS 136 HB2 0.30 0.14 -0.14 -0.04 3.26 3.51 1zyeK1 HIS 136 HB3 0.11 -0.08 -0.03 -0.04 3.20 3.16 1zyeK1 HIS 136 HD2 0.08 -0.07 -0.36 -0.04 6.97 6.58 1zyeK1 HIS 136 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.65 1zyeK1 LEU 137 H -0.51 0.24 0.16 -0.55 8.37 7.71 1zyeK1 LEU 137 HA -0.46 0.40 0.87 -0.75 4.35 4.41 1zyeK1 LEU 137 HB2 -0.61 0.07 0.05 -0.04 1.64 1.12 1zyeK1 LEU 137 HB3 -0.22 0.03 -0.02 -0.04 1.64 1.39 1zyeK1 LEU 137 HG -0.11 -0.11 -0.04 -0.04 1.64 1.35 1zyeK1 LEU 137 HD13 -0.14 -0.00 -0.08 -0.04 0.93 0.67 1zyeK1 LEU 137 HD23 0.11 0.00 -0.09 -0.04 0.89 0.87 1zyeK1 SER 138 H -0.33 0.63 0.38 -0.55 8.46 8.60 1zyeK1 SER 138 HA -0.13 0.16 0.90 -0.75 4.49 4.67 1zyeK1 SER 138 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1zyeK1 SER 138 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 1zyeK1 VAL 139 H -0.07 0.25 0.09 -0.55 8.24 7.96 1zyeK1 VAL 139 HA -0.05 0.30 0.48 -0.75 4.13 4.11 1zyeK1 VAL 139 HB -0.05 -0.04 0.05 -0.04 2.12 2.04 1zyeK1 VAL 139 HG13 -0.03 -0.00 -0.23 -0.04 0.97 0.66 1zyeK1 VAL 139 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.57 1zyeK1 ASN 140 H 0.02 0.62 0.12 -0.55 8.53 8.75 1zyeK1 ASN 140 HA 0.01 0.09 0.88 -0.75 4.76 5.00 1zyeK1 ASN 140 HB2 0.05 0.04 0.12 -0.04 2.88 3.05 1zyeK1 ASN 140 HB3 0.04 0.09 0.03 -0.04 2.79 2.90 1zyeK1 ASN 140 HD21 0.04 -0.11 -0.19 -0.04 7.03 6.73 1zyeK1 ASN 140 HD22 0.06 0.12 -0.11 -0.04 7.74 7.77 1zyeK1 ASP 141 H 0.02 0.11 0.14 -0.55 8.40 8.12 1zyeK1 ASP 141 HA 0.02 0.04 0.49 -0.75 4.63 4.43 1zyeK1 ASP 141 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 1zyeK1 ASP 141 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1zyeK1 LEU 142 H 0.03 0.08 0.16 -0.55 8.37 8.10 1zyeK1 LEU 142 HA 0.05 0.05 0.32 -0.75 4.35 4.02 1zyeK1 LEU 142 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 1zyeK1 LEU 142 HB3 0.04 -0.01 0.03 -0.04 1.64 1.65 1zyeK1 LEU 142 HG 0.02 -0.05 0.13 -0.04 1.64 1.70 1zyeK1 LEU 142 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1zyeK1 LEU 142 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1zyeK1 PRO 143 HA 0.06 0.15 0.48 -0.51 4.44 4.62 1zyeK1 PRO 143 HB2 0.05 0.03 0.13 -0.04 2.28 2.45 1zyeK1 PRO 143 HB3 0.05 -0.02 0.06 -0.04 2.02 2.07 1zyeK1 PRO 143 HG2 0.03 0.05 -0.06 -0.04 2.03 2.01 1zyeK1 PRO 143 HG3 0.03 0.01 0.01 -0.04 2.03 2.04 1zyeK1 PRO 143 HD2 0.03 0.08 -0.33 -0.04 3.68 3.42 1zyeK1 PRO 143 HD3 0.03 -0.00 0.02 -0.04 3.65 3.66 1zyeK1 VAL 144 H 0.05 0.42 -0.35 -0.55 8.24 7.81 1zyeK1 VAL 144 HA 0.05 0.16 1.11 -0.75 4.13 4.69 1zyeK1 VAL 144 HB 0.03 -0.02 0.00 -0.04 2.12 2.10 1zyeK1 VAL 144 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 1zyeK1 VAL 144 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 1zyeK1 GLY 145 H 0.04 0.10 0.14 -0.55 8.43 8.17 1zyeK1 GLY 145 HA2 0.07 0.06 0.38 -0.51 4.01 4.01 1zyeK1 GLY 145 HA3 0.04 0.01 0.31 -0.51 4.01 3.86 1zyeK1 ARG 146 H 0.06 0.10 0.13 -0.55 8.46 8.19 1zyeK1 ARG 146 HA 0.03 0.12 0.62 -0.75 4.34 4.35 1zyeK1 ARG 146 HB2 0.07 0.01 0.03 -0.04 1.90 1.96 1zyeK1 ARG 146 HB3 0.05 0.00 -0.18 -0.04 1.80 1.63 1zyeK1 ARG 146 HG2 0.08 -0.02 -0.06 -0.04 1.67 1.63 1zyeK1 ARG 146 HG3 0.05 0.03 -0.04 -0.04 1.67 1.67 1zyeK1 ARG 146 HD2 0.07 -0.01 -0.15 -0.04 3.22 3.09 1zyeK1 ARG 146 HD3 0.07 0.04 -0.15 -0.04 3.22 3.13 1zyeK1 SER 147 H -0.01 0.17 0.09 -0.55 8.46 8.17 1zyeK1 SER 147 HA -0.07 0.18 0.86 -0.75 4.49 4.70 1zyeK1 SER 147 HB2 -0.03 0.13 0.07 -0.04 3.95 4.07 1zyeK1 SER 147 HB3 -0.03 0.03 0.16 -0.04 3.93 4.04 1zyeK1 VAL 148 H -0.20 0.25 0.09 -0.55 8.24 7.83 1zyeK1 VAL 148 HA -0.56 0.12 0.29 -0.75 4.13 3.21 1zyeK1 VAL 148 HB -0.26 -0.02 0.06 -0.04 2.12 1.85 1zyeK1 VAL 148 HG13 -0.50 0.05 -0.16 -0.04 0.97 0.32 1zyeK1 VAL 148 HG23 -0.73 0.01 -0.12 -0.04 0.95 0.06 1zyeK1 GLU 149 H -0.12 0.10 -0.09 -0.55 8.60 7.94 1zyeK1 GLU 149 HA -0.11 0.11 0.37 -0.75 4.29 3.91 1zyeK1 GLU 149 HB2 -0.07 -0.05 0.08 -0.04 2.09 2.01 1zyeK1 GLU 149 HB3 -0.07 0.07 -0.06 -0.04 1.99 1.89 1zyeK1 GLU 149 HG2 -0.08 -0.02 0.04 -0.04 2.34 2.25 1zyeK1 GLU 149 HG3 -0.06 0.05 0.02 -0.04 2.34 2.30 1zyeK1 GLU 150 H -0.06 0.07 -0.35 -0.55 8.60 7.72 1zyeK1 GLU 150 HA -0.05 0.06 0.28 -0.75 4.29 3.83 1zyeK1 GLU 150 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.05 1zyeK1 GLU 150 HB3 -0.03 0.08 0.07 -0.04 1.99 2.08 1zyeK1 GLU 150 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 1zyeK1 GLU 150 HG3 -0.03 0.04 -0.24 -0.04 2.34 2.06 1zyeK1 THR 151 H -0.01 0.38 -0.22 -0.55 8.28 7.87 1zyeK1 THR 151 HA 0.04 0.03 0.39 -0.75 4.39 4.09 1zyeK1 THR 151 HB 0.17 0.13 0.06 -0.04 4.32 4.65 1zyeK1 THR 151 HG23 0.28 -0.00 -0.15 -0.04 1.22 1.31 1zyeK1 LEU 152 H 0.03 0.51 -0.16 -0.55 8.37 8.21 1zyeK1 LEU 152 HA -0.20 0.04 0.42 -0.75 4.35 3.86 1zyeK1 LEU 152 HB2 -0.53 -0.00 0.04 -0.04 1.64 1.11 1zyeK1 LEU 152 HB3 -0.20 0.17 0.17 -0.04 1.64 1.74 1zyeK1 LEU 152 HG -0.26 -0.01 -0.30 -0.04 1.64 1.03 1zyeK1 LEU 152 HD13 -0.77 0.00 -0.10 -0.04 0.93 0.03 1zyeK1 LEU 152 HD23 -0.29 -0.01 -0.05 -0.04 0.89 0.50 1zyeK1 ARG 153 H -0.09 0.59 -0.03 -0.55 8.46 8.38 1zyeK1 ARG 153 HA -0.08 -0.00 0.46 -0.75 4.34 3.96 1zyeK1 ARG 153 HB2 -0.07 -0.01 0.08 -0.04 1.90 1.85 1zyeK1 ARG 153 HB3 -0.07 0.14 0.10 -0.04 1.80 1.93 1zyeK1 ARG 153 HG2 -0.08 -0.01 -0.06 -0.04 1.67 1.48 1zyeK1 ARG 153 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.57 1zyeK1 ARG 153 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1zyeK1 ARG 153 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 1zyeK1 LEU 154 H -0.04 0.45 -0.31 -0.55 8.37 7.93 1zyeK1 LEU 154 HA -0.13 0.01 0.43 -0.75 4.35 3.90 1zyeK1 LEU 154 HB2 -0.04 0.11 0.16 -0.04 1.64 1.84 1zyeK1 LEU 154 HB3 0.04 -0.03 -0.08 -0.04 1.64 1.53 1zyeK1 LEU 154 HG -0.12 -0.00 -0.02 -0.04 1.64 1.46 1zyeK1 LEU 154 HD13 -0.37 -0.02 -0.11 -0.04 0.93 0.39 1zyeK1 LEU 154 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 1zyeK1 VAL 155 H 0.08 0.53 -0.07 -0.55 8.24 8.22 1zyeK1 VAL 155 HA 0.18 0.00 0.39 -0.75 4.13 3.95 1zyeK1 VAL 155 HB 0.02 0.09 0.13 -0.04 2.12 2.31 1zyeK1 VAL 155 HG13 -0.10 0.00 -0.15 -0.04 0.97 0.67 1zyeK1 VAL 155 HG23 0.27 0.07 -0.02 -0.04 0.95 1.22 1zyeK1 LYS 156 H -0.06 0.51 -0.09 -0.55 8.42 8.23 1zyeK1 LYS 156 HA -0.06 0.04 0.39 -0.75 4.32 3.94 1zyeK1 LYS 156 HB2 -0.05 0.10 0.16 -0.04 1.87 2.04 1zyeK1 LYS 156 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 1zyeK1 LYS 156 HG2 -0.07 -0.01 0.05 -0.04 1.46 1.39 1zyeK1 LYS 156 HG3 -0.11 0.10 0.06 -0.04 1.46 1.46 1zyeK1 LYS 156 HD2 -0.09 -0.03 -0.06 -0.04 1.69 1.47 1zyeK1 LYS 156 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.55 1zyeK1 LYS 156 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 1zyeK1 LYS 156 HE3 -0.15 0.06 -0.04 -0.04 2.99 2.82 1zyeK1 ALA 157 H -0.06 0.55 -0.23 -0.55 8.40 8.11 1zyeK1 ALA 157 HA -0.02 -0.06 0.30 -0.75 4.34 3.81 1zyeK1 ALA 157 HB3 -0.24 0.02 0.11 -0.04 1.41 1.26 1zyeK1 PHE 158 H 0.07 0.53 -0.15 -0.55 8.34 8.24 1zyeK1 PHE 158 HA 0.07 0.01 0.50 -0.75 4.62 4.44 1zyeK1 PHE 158 HB2 0.09 0.13 0.10 -0.04 3.15 3.43 1zyeK1 PHE 158 HB3 0.20 -0.05 -0.01 -0.04 3.06 3.16 1zyeK1 PHE 158 HD2 0.08 0.05 -0.05 -0.04 7.28 7.32 1zyeK1 PHE 158 HE2 0.05 -0.05 -0.06 -0.04 7.38 7.28 1zyeK1 PHE 158 HZ 0.10 0.06 -0.02 -0.04 7.32 7.43 1zyeK1 GLN 159 H 0.07 0.48 -0.19 -0.55 8.47 8.28 1zyeK1 GLN 159 HA 0.16 0.05 0.52 -0.75 4.36 4.34 1zyeK1 GLN 159 HB2 -0.03 0.14 0.21 -0.04 2.15 2.43 1zyeK1 GLN 159 HB3 -0.01 -0.06 -0.01 -0.04 2.02 1.91 1zyeK1 GLN 159 HG2 -0.24 -0.05 0.01 -0.04 2.40 2.08 1zyeK1 GLN 159 HG3 -0.50 0.08 0.01 -0.04 2.39 1.95 1zyeK1 GLN 159 HE21 -0.16 0.77 0.15 -0.04 6.97 7.68 1zyeK1 GLN 159 HE22 -0.47 -0.12 0.02 -0.04 7.69 7.08 1zyeK1 PHE 160 H 0.18 0.59 0.04 -0.55 8.34 8.60 1zyeK1 PHE 160 HA -0.00 -0.02 0.44 -0.75 4.62 4.28 1zyeK1 PHE 160 HB2 -0.04 0.05 0.10 -0.04 3.15 3.22 1zyeK1 PHE 160 HB3 -0.04 0.10 0.19 -0.04 3.06 3.28 1zyeK1 PHE 160 HD2 -0.02 0.03 -0.19 -0.04 7.28 7.05 1zyeK1 PHE 160 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 1zyeK1 PHE 160 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1zyeK1 VAL 161 H 0.19 0.53 -0.09 -0.55 8.24 8.32 1zyeK1 VAL 161 HA 0.17 0.00 0.30 -0.75 4.13 3.86 1zyeK1 VAL 161 HB -0.00 -0.00 0.13 -0.04 2.12 2.20 1zyeK1 VAL 161 HG13 0.16 0.00 -0.02 -0.04 0.97 1.07 1zyeK1 VAL 161 HG23 0.05 -0.03 0.08 -0.04 0.95 1.02 1zyeK1 GLU 162 H 0.17 0.32 -0.91 -0.55 8.60 7.63 1zyeK1 GLU 162 HA 0.11 0.10 0.88 -0.75 4.29 4.63 1zyeK1 GLU 162 HB2 0.20 0.14 0.09 -0.04 2.09 2.47 1zyeK1 GLU 162 HB3 0.17 0.04 0.13 -0.04 1.99 2.28 1zyeK1 GLU 162 HG2 0.10 -0.03 0.21 -0.04 2.34 2.58 1zyeK1 GLU 162 HG3 0.12 -0.05 0.07 -0.04 2.34 2.43 1zyeK1 ALA 163 H 0.11 0.54 -0.18 -0.55 8.40 8.32 1zyeK1 ALA 163 HA 0.04 0.04 0.32 -0.75 4.34 3.99 1zyeK1 ALA 163 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40