============================================================================= 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. PHE 10 1.000 31.006 -52.911 10.427 -99.200 -91.000 TRP 17 1.040 33.736 -49.861 8.630 -99.200 -91.000 TRP6 17 1.020 31.822 -48.839 7.669 -99.200 -91.000 TRP 20 1.040 33.617 -39.984 12.749 -99.200 -91.000 TRP6 20 1.020 31.515 -40.194 11.683 -99.200 -91.000 HIS 32 0.900 21.655 -60.447 9.366 -99.200 -91.000 TYR 60 0.840 26.230 -44.301 -6.685 -99.200 -91.000 TRP 65 1.040 20.838 -57.517 6.825 -99.200 -91.000 TRP6 65 1.020 18.797 -58.588 7.364 -99.200 -91.000 PHE 68 1.000 19.080 -48.844 18.717 -99.200 -91.000 PHE 76 1.000 22.928 -47.616 12.996 -99.200 -91.000 TYR 82 0.840 25.463 -35.983 -1.848 -99.200 -91.000 HIS 83 0.900 29.082 -29.883 2.905 -99.200 -91.000 TYR 91 0.840 26.037 -32.346 5.357 -99.200 -91.000 HIS 94 0.900 20.565 -38.652 -0.744 -99.200 -91.000 PHE 98 1.000 18.354 -49.716 9.930 -99.200 -91.000 TRP 103 1.040 20.553 -59.395 13.775 -99.200 -91.000 TRP6 103 1.020 22.074 -57.646 13.297 -99.200 -91.000 TYR 105 0.840 18.974 -54.803 3.445 -99.200 -91.000 PHE 110 1.000 22.592 -42.128 -2.771 -99.200 -91.000 PHE 116 1.000 29.128 -36.263 -5.990 -99.200 -91.000 TRP 125 1.040 24.378 -39.636 14.801 -99.200 -91.000 TRP6 125 1.020 26.308 -39.222 16.112 -99.200 -91.000 TYR 135 0.840 24.132 -56.094 19.313 -99.200 -91.000 TYR 140 0.840 24.578 -55.503 1.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zeyB1 MET 3 HA 0.02 -0.07 0.22 -0.75 4.52 3.94 2zeyB1 MET 3 HB2 0.04 -0.04 -0.02 -0.04 2.15 2.08 2zeyB1 MET 3 HB3 0.04 0.03 -0.10 -0.04 2.03 1.96 2zeyB1 MET 3 HG2 0.01 0.02 0.02 -0.04 2.63 2.64 2zeyB1 MET 3 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2zeyB1 MET 3 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 2zeyB1 VAL 4 H 0.04 0.11 0.11 -0.55 8.24 7.95 2zeyB1 VAL 4 HA 0.05 0.11 0.57 -0.75 4.13 4.10 2zeyB1 VAL 4 HB 0.05 -0.05 0.13 -0.04 2.12 2.21 2zeyB1 VAL 4 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 2zeyB1 VAL 4 HG23 0.03 0.00 -0.02 -0.04 0.95 0.92 2zeyB1 ASN 5 H 0.08 0.20 0.21 -0.55 8.53 8.46 2zeyB1 ASN 5 HA 0.14 0.11 0.81 -0.75 4.76 5.08 2zeyB1 ASN 5 HB2 0.18 0.03 0.13 -0.04 2.88 3.17 2zeyB1 ASN 5 HB3 0.06 0.02 0.21 -0.04 2.79 3.04 2zeyB1 ASN 5 HD21 -0.19 0.56 0.22 -0.04 7.03 7.58 2zeyB1 ASN 5 HD22 -0.10 -0.06 0.03 -0.04 7.74 7.56 2zeyB1 MET 6 H 0.09 0.75 0.34 -0.55 8.47 9.10 2zeyB1 MET 6 HA 0.01 0.08 0.40 -0.75 4.52 4.27 2zeyB1 MET 6 HB2 0.03 -0.00 0.08 -0.04 2.15 2.22 2zeyB1 MET 6 HB3 -0.01 0.00 0.08 -0.04 2.03 2.07 2zeyB1 MET 6 HG2 0.06 -0.03 -0.02 -0.04 2.63 2.60 2zeyB1 MET 6 HG3 0.11 0.14 0.10 -0.04 2.56 2.86 2zeyB1 MET 6 HE3 0.03 -0.01 0.02 -0.04 2.10 2.11 2zeyB1 VAL 7 H 0.02 -0.03 -0.31 -0.55 8.24 7.37 2zeyB1 VAL 7 HA -0.12 0.08 0.45 -0.75 4.13 3.79 2zeyB1 VAL 7 HB 0.01 0.02 -0.02 -0.04 2.12 2.09 2zeyB1 VAL 7 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 2zeyB1 VAL 7 HG23 0.09 -0.03 -0.19 -0.04 0.95 0.78 2zeyB1 SER 8 H -0.30 0.16 0.12 -0.55 8.46 7.89 2zeyB1 SER 8 HA -0.13 0.08 0.64 -0.75 4.49 4.33 2zeyB1 SER 8 HB2 -0.35 0.05 0.11 -0.04 3.95 3.71 2zeyB1 SER 8 HB3 -0.20 -0.04 -0.01 -0.04 3.93 3.64 2zeyB1 ASN 9 H -0.08 0.11 0.10 -0.55 8.53 8.11 2zeyB1 ASN 9 HA -0.02 -0.07 0.32 -0.75 4.76 4.23 2zeyB1 ASN 9 HB2 -0.02 -0.03 -0.08 -0.04 2.88 2.71 2zeyB1 ASN 9 HB3 -0.03 0.33 -0.14 -0.04 2.79 2.92 2zeyB1 ASN 9 HD21 0.26 0.24 -0.38 -0.04 7.03 7.10 2zeyB1 ASN 9 HD22 0.37 0.50 -0.18 -0.04 7.74 8.39 2zeyB1 PRO 10 HA 0.11 0.19 0.12 -0.51 4.44 4.35 2zeyB1 PRO 10 HB2 -0.13 0.12 0.05 -0.04 2.28 2.28 2zeyB1 PRO 10 HB3 -0.03 0.08 -0.06 -0.04 2.02 1.97 2zeyB1 PRO 10 HG2 -0.08 -0.04 -0.02 -0.04 2.03 1.85 2zeyB1 PRO 10 HG3 -0.06 0.13 0.03 -0.04 2.03 2.10 2zeyB1 PRO 10 HD2 -0.04 -0.03 0.10 -0.04 3.68 3.67 2zeyB1 PRO 10 HD3 -0.05 0.20 0.04 -0.04 3.65 3.80 2zeyB1 GLY 11 H -0.09 0.05 -0.28 -0.55 8.43 7.57 2zeyB1 GLY 11 HA2 0.02 -0.05 0.91 -0.51 4.01 4.38 2zeyB1 GLY 11 HA3 -0.02 0.04 0.33 -0.51 4.01 3.86 2zeyB1 PHE 12 H -0.41 0.40 -0.32 -0.55 8.34 7.46 2zeyB1 PHE 12 HA 0.10 0.20 0.23 -0.75 4.62 4.40 2zeyB1 PHE 12 HB2 -0.07 0.08 -0.39 -0.04 3.15 2.73 2zeyB1 PHE 12 HB3 -0.06 0.05 -0.01 -0.04 3.06 2.99 2zeyB1 PHE 12 HD2 -0.20 0.04 -0.16 -0.04 7.28 6.92 2zeyB1 PHE 12 HE2 -1.12 -0.04 -0.15 -0.04 7.38 6.03 2zeyB1 PHE 12 HZ -1.12 -0.03 -0.12 -0.04 7.32 6.01 2zeyB1 GLU 13 H 0.04 -0.08 -0.62 -0.55 8.60 7.40 2zeyB1 GLU 13 HA 0.04 0.12 0.58 -0.75 4.29 4.27 2zeyB1 GLU 13 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 2zeyB1 GLU 13 HB3 0.01 0.02 0.08 -0.04 1.99 2.05 2zeyB1 GLU 13 HG2 0.00 -0.00 -0.06 -0.04 2.34 2.24 2zeyB1 GLU 13 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 2zeyB1 ASP 14 H 0.06 0.04 -0.29 -0.55 8.40 7.66 2zeyB1 ASP 14 HA 0.04 0.23 0.81 -0.75 4.63 4.96 2zeyB1 ASP 14 HB2 0.04 -0.01 0.05 -0.04 2.71 2.74 2zeyB1 ASP 14 HB3 0.04 -0.01 0.17 -0.04 2.70 2.86 2zeyB1 GLY 15 H 0.08 0.33 -0.55 -0.55 8.43 7.74 2zeyB1 GLY 15 HA2 0.08 0.12 0.28 -0.51 4.01 3.98 2zeyB1 GLY 15 HA3 0.07 -0.02 0.47 -0.51 4.01 4.03 2zeyB1 LEU 16 H 0.10 0.13 0.17 -0.55 8.37 8.23 2zeyB1 LEU 16 HA 0.31 0.21 0.71 -0.75 4.35 4.83 2zeyB1 LEU 16 HB2 0.09 -0.01 0.06 -0.04 1.64 1.74 2zeyB1 LEU 16 HB3 0.14 0.07 0.11 -0.04 1.64 1.92 2zeyB1 LEU 16 HG 0.04 -0.10 -0.08 -0.04 1.64 1.46 2zeyB1 LEU 16 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 2zeyB1 LEU 16 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.59 2zeyB1 ASP 17 H 0.14 0.27 -0.18 -0.55 8.40 8.09 2zeyB1 ASP 17 HA 0.07 -0.01 0.44 -0.75 4.63 4.37 2zeyB1 ASP 17 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 2zeyB1 ASP 17 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 2zeyB1 SER 18 H -0.01 0.10 0.15 -0.55 8.46 8.16 2zeyB1 SER 18 HA -0.13 -0.03 0.33 -0.75 4.49 3.91 2zeyB1 SER 18 HB2 -0.40 0.31 -0.04 -0.04 3.95 3.78 2zeyB1 SER 18 HB3 -0.38 -0.03 0.10 -0.04 3.93 3.58 2zeyB1 TRP 19 H 0.18 0.46 -0.52 -0.55 7.97 7.54 2zeyB1 TRP 19 HA -0.03 0.20 0.96 -0.75 4.62 5.00 2zeyB1 TRP 19 HB2 0.06 0.03 0.01 -0.04 3.23 3.29 2zeyB1 TRP 19 HB3 0.01 -0.01 -0.04 -0.04 3.23 3.15 2zeyB1 TRP 19 HD1 0.04 0.03 -0.23 -0.04 7.22 7.02 2zeyB1 TRP 19 HE1 -0.59 0.44 0.10 -0.04 10.20 10.11 2zeyB1 TRP 19 HE3 -0.02 -0.05 -0.09 -0.04 7.59 7.39 2zeyB1 TRP 19 HZ2 -0.36 -0.05 -0.13 -0.04 7.44 6.86 2zeyB1 TRP 19 HZ3 0.05 -0.04 -0.10 -0.04 7.13 7.01 2zeyB1 TRP 19 HH2 0.01 -0.06 -0.11 -0.04 7.19 7.00 2zeyB1 GLN 20 H 0.06 0.74 0.40 -0.55 8.47 9.12 2zeyB1 GLN 20 HA 0.04 0.09 0.73 -0.75 4.36 4.47 2zeyB1 GLN 20 HB2 -0.22 -0.11 0.15 -0.04 2.15 1.93 2zeyB1 GLN 20 HB3 0.13 -0.03 0.06 -0.04 2.02 2.14 2zeyB1 GLN 20 HG2 0.14 -0.00 0.03 -0.04 2.40 2.53 2zeyB1 GLN 20 HG3 0.09 0.13 0.13 -0.04 2.39 2.70 2zeyB1 GLN 20 HE21 0.21 -0.00 -0.06 -0.04 6.97 7.08 2zeyB1 GLN 20 HE22 0.12 -0.02 0.04 -0.04 7.69 7.79 2zeyB1 ASP 21 H 0.01 0.21 0.09 -0.55 8.40 8.16 2zeyB1 ASP 21 HA -0.13 0.18 0.85 -0.75 4.63 4.78 2zeyB1 ASP 21 HB2 0.01 0.13 -0.06 -0.04 2.71 2.75 2zeyB1 ASP 21 HB3 0.04 0.03 0.23 -0.04 2.70 2.96 2zeyB1 TRP 22 H -0.06 0.52 0.27 -0.55 7.97 8.15 2zeyB1 TRP 22 HA 0.10 0.08 0.18 -0.75 4.62 4.22 2zeyB1 TRP 22 HB2 0.21 0.02 -0.00 -0.04 3.23 3.42 2zeyB1 TRP 22 HB3 0.12 0.03 0.05 -0.04 3.23 3.39 2zeyB1 TRP 22 HD1 0.09 0.02 -0.11 -0.04 7.22 7.18 2zeyB1 TRP 22 HE1 0.09 0.02 -0.09 -0.04 10.20 10.18 2zeyB1 TRP 22 HE3 0.32 -0.02 -0.28 -0.04 7.59 7.57 2zeyB1 TRP 22 HZ2 0.11 0.02 -0.22 -0.04 7.44 7.30 2zeyB1 TRP 22 HZ3 0.22 0.00 -0.18 -0.04 7.13 7.13 2zeyB1 TRP 22 HH2 0.12 0.02 -0.22 -0.04 7.19 7.07 2zeyB1 GLN 23 H 0.20 0.01 -0.11 -0.55 8.47 8.01 2zeyB1 GLN 23 HA 0.16 0.27 0.88 -0.75 4.36 4.92 2zeyB1 GLN 23 HB2 0.17 -0.12 0.10 -0.04 2.15 2.25 2zeyB1 GLN 23 HB3 0.12 0.10 0.17 -0.04 2.02 2.36 2zeyB1 GLN 23 HG2 0.23 0.20 0.06 -0.04 2.40 2.84 2zeyB1 GLN 23 HG3 0.22 0.10 -0.03 -0.04 2.39 2.65 2zeyB1 GLN 23 HE21 0.50 -0.05 -0.13 -0.04 6.97 7.24 2zeyB1 GLN 23 HE22 0.29 0.09 -0.11 -0.04 7.69 7.92 2zeyB1 GLN 24 H 0.10 0.23 -0.13 -0.55 8.47 8.13 2zeyB1 GLN 24 HA 0.04 0.02 0.33 -0.75 4.36 3.99 2zeyB1 GLN 24 HB2 0.05 0.14 -0.11 -0.04 2.15 2.19 2zeyB1 GLN 24 HB3 0.03 0.00 0.26 -0.04 2.02 2.27 2zeyB1 GLN 24 HG2 0.04 -0.00 0.02 -0.04 2.40 2.42 2zeyB1 GLN 24 HG3 0.05 -0.01 0.09 -0.04 2.39 2.48 2zeyB1 GLN 24 HE21 0.12 0.05 0.01 -0.04 6.97 7.10 2zeyB1 GLN 24 HE22 0.08 -0.01 0.11 -0.04 7.69 7.83 2zeyB1 ASP 25 H 0.03 -0.08 -0.38 -0.55 8.40 7.43 2zeyB1 ASP 25 HA -0.01 0.23 0.68 -0.75 4.63 4.78 2zeyB1 ASP 25 HB2 0.02 0.16 -0.12 -0.04 2.71 2.72 2zeyB1 ASP 25 HB3 -0.01 -0.11 0.01 -0.04 2.70 2.55 2zeyB1 MET 26 H -0.02 0.18 -0.34 -0.55 8.47 7.73 2zeyB1 MET 26 HA -0.11 0.44 1.06 -0.75 4.52 5.15 2zeyB1 MET 26 HB2 -0.05 -0.11 0.00 -0.04 2.15 1.94 2zeyB1 MET 26 HB3 -0.11 0.03 -0.12 -0.04 2.03 1.79 2zeyB1 MET 26 HG2 -0.19 0.08 -0.14 -0.04 2.63 2.34 2zeyB1 MET 26 HG3 -0.09 -0.06 -0.38 -0.04 2.56 1.98 2zeyB1 MET 26 HE3 -0.08 0.03 -0.14 -0.04 2.10 1.87 2zeyB1 SER 27 H -0.13 0.61 0.34 -0.55 8.46 8.74 2zeyB1 SER 27 HA -0.06 0.06 0.31 -0.75 4.49 4.05 2zeyB1 SER 27 HB2 -0.05 -0.01 0.05 -0.04 3.95 3.90 2zeyB1 SER 27 HB3 -0.04 0.12 0.06 -0.04 3.93 4.03 2zeyB1 ALA 28 H -0.05 0.14 0.06 -0.55 8.40 8.01 2zeyB1 ALA 28 HA -0.18 0.33 0.94 -0.75 4.34 4.68 2zeyB1 ALA 28 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 2zeyB1 VAL 29 H -0.14 0.40 0.26 -0.55 8.24 8.20 2zeyB1 VAL 29 HA -0.06 0.27 0.95 -0.75 4.13 4.53 2zeyB1 VAL 29 HB -0.09 -0.04 0.05 -0.04 2.12 2.00 2zeyB1 VAL 29 HG13 -0.06 0.00 -0.21 -0.04 0.97 0.66 2zeyB1 VAL 29 HG23 -0.14 -0.01 -0.05 -0.04 0.95 0.72 2zeyB1 PRO 30 HA -0.07 0.26 0.46 -0.51 4.44 4.58 2zeyB1 PRO 30 HB2 -0.06 -0.00 0.00 -0.04 2.28 2.18 2zeyB1 PRO 30 HB3 -0.05 0.15 0.18 -0.04 2.02 2.26 2zeyB1 PRO 30 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 2zeyB1 PRO 30 HG3 -0.04 0.09 0.14 -0.04 2.03 2.17 2zeyB1 PRO 30 HD2 -0.06 0.05 0.20 -0.04 3.68 3.83 2zeyB1 PRO 30 HD3 -0.05 0.17 0.30 -0.04 3.65 4.02 2zeyB1 GLU 31 H -0.13 0.06 -0.30 -0.55 8.60 7.69 2zeyB1 GLU 31 HA -0.13 0.13 0.42 -0.75 4.29 3.95 2zeyB1 GLU 31 HB2 -0.31 0.05 -0.13 -0.04 2.09 1.65 2zeyB1 GLU 31 HB3 -0.11 0.03 0.04 -0.04 1.99 1.91 2zeyB1 GLU 31 HG2 -0.08 0.02 0.01 -0.04 2.34 2.24 2zeyB1 GLU 31 HG3 -0.14 -0.15 -0.06 -0.04 2.34 1.95 2zeyB1 ALA 32 H -0.27 0.28 -0.43 -0.55 8.40 7.44 2zeyB1 ALA 32 HA -0.82 0.18 0.50 -0.75 4.34 3.44 2zeyB1 ALA 32 HB3 -0.25 0.02 -0.26 -0.04 1.41 0.88 2zeyB1 ALA 33 H -0.07 0.32 -0.60 -0.55 8.40 7.50 2zeyB1 ALA 33 HA -0.05 0.01 0.07 -0.75 4.34 3.61 2zeyB1 ALA 33 HB3 -0.09 0.04 -0.36 -0.04 1.41 0.95 2zeyB1 HIS 34 H -0.28 0.05 0.10 -0.55 8.41 7.74 2zeyB1 HIS 34 HA -1.09 0.21 0.78 -0.75 4.63 3.78 2zeyB1 HIS 34 HB2 -2.77 0.03 -0.10 -0.04 3.26 0.39 2zeyB1 HIS 34 HB3 -0.88 -0.08 -0.00 -0.04 3.20 2.20 2zeyB1 HIS 34 HD2 -1.17 -0.03 -0.21 -0.04 6.97 5.53 2zeyB1 HIS 34 HE1 -1.16 -0.00 -0.06 -0.04 7.75 6.49 2zeyB1 ASN 35 H -0.28 0.14 0.14 -0.55 8.53 7.98 2zeyB1 ASN 35 HA -0.36 0.18 0.63 -0.75 4.76 4.46 2zeyB1 ASN 35 HB2 -0.17 -0.07 -0.00 -0.04 2.88 2.60 2zeyB1 ASN 35 HB3 -0.16 -0.04 0.03 -0.04 2.79 2.58 2zeyB1 ASN 35 HD21 -0.41 -0.01 0.00 -0.04 7.03 6.57 2zeyB1 ASN 35 HD22 -0.32 -0.04 0.13 -0.04 7.74 7.47 2zeyB1 GLY 36 H -0.14 0.09 0.09 -0.55 8.43 7.92 2zeyB1 GLY 36 HA2 -0.07 0.02 0.33 -0.51 4.01 3.78 2zeyB1 GLY 36 HA3 -0.06 0.01 0.47 -0.51 4.01 3.92 2zeyB1 ALA 37 H -0.04 0.06 0.20 -0.55 8.40 8.08 2zeyB1 ALA 37 HA -0.05 0.17 0.55 -0.75 4.34 4.26 2zeyB1 ALA 37 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 2zeyB1 LEU 38 H -0.02 0.11 0.03 -0.55 8.37 7.95 2zeyB1 LEU 38 HA -0.04 0.15 0.72 -0.75 4.35 4.43 2zeyB1 LEU 38 HB2 0.05 0.21 -0.15 -0.04 1.64 1.71 2zeyB1 LEU 38 HB3 -0.01 -0.02 -0.21 -0.04 1.64 1.36 2zeyB1 LEU 38 HG 0.01 -0.13 -0.03 -0.04 1.64 1.45 2zeyB1 LEU 38 HD13 0.03 0.08 0.03 -0.04 0.93 1.03 2zeyB1 LEU 38 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.53 2zeyB1 GLY 39 H -0.08 0.40 -0.01 -0.55 8.43 8.19 2zeyB1 GLY 39 HA2 0.04 0.12 0.50 -0.51 4.01 4.16 2zeyB1 GLY 39 HA3 -0.03 0.26 -0.14 -0.51 4.01 3.59 2zeyB1 LEU 40 H -0.48 0.80 0.33 -0.55 8.37 8.48 2zeyB1 LEU 40 HA -0.57 0.14 1.01 -0.75 4.35 4.17 2zeyB1 LEU 40 HB2 -2.73 -0.02 -0.01 -0.04 1.64 -1.17 2zeyB1 LEU 40 HB3 -1.08 0.05 0.16 -0.04 1.64 0.72 2zeyB1 LEU 40 HG -0.50 0.01 -0.44 -0.04 1.64 0.66 2zeyB1 LEU 40 HD13 -0.47 0.02 -0.13 -0.04 0.93 0.31 2zeyB1 LEU 40 HD23 -0.57 -0.02 -0.13 -0.04 0.89 0.13 2zeyB1 LYS 41 H -0.25 0.66 0.43 -0.55 8.42 8.71 2zeyB1 LYS 41 HA -0.08 0.40 1.12 -0.75 4.32 5.01 2zeyB1 LYS 41 HB2 -0.06 -0.07 -0.01 -0.04 1.87 1.69 2zeyB1 LYS 41 HB3 -0.10 -0.02 0.18 -0.04 1.79 1.82 2zeyB1 LYS 41 HG2 -0.05 -0.01 -0.43 -0.04 1.46 0.92 2zeyB1 LYS 41 HG3 0.10 0.04 -0.15 -0.04 1.46 1.42 2zeyB1 LYS 41 HD2 0.05 -0.03 -0.11 -0.04 1.69 1.56 2zeyB1 LYS 41 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.49 2zeyB1 LYS 41 HE2 -0.01 -0.00 -0.13 -0.04 2.99 2.81 2zeyB1 LYS 41 HE3 0.05 -0.01 -0.09 -0.04 2.99 2.90 2zeyB1 ILE 42 H -0.25 0.71 0.28 -0.55 8.25 8.44 2zeyB1 ILE 42 HA -0.15 0.35 1.02 -0.75 4.18 4.64 2zeyB1 ILE 42 HB -0.30 -0.07 0.15 -0.04 1.89 1.63 2zeyB1 ILE 42 HG12 -0.22 -0.02 -0.15 -0.04 1.49 1.06 2zeyB1 ILE 42 HG13 -0.35 0.02 -0.19 -0.04 1.21 0.64 2zeyB1 ILE 42 HG23 -0.14 0.05 -0.11 -0.04 0.93 0.69 2zeyB1 ILE 42 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 2zeyB1 GLY 43 H -0.09 0.49 0.19 -0.55 8.43 8.48 2zeyB1 GLY 43 HA2 -0.07 -0.10 0.30 -0.51 4.01 3.63 2zeyB1 GLY 43 HA3 -0.05 0.04 0.28 -0.51 4.01 3.76 2zeyB1 GLY 44 H -0.05 -0.02 0.06 -0.55 8.43 7.87 2zeyB1 GLY 44 HA2 -0.04 0.18 0.35 -0.51 4.01 3.98 2zeyB1 GLY 44 HA3 -0.04 0.04 -0.17 -0.51 4.01 3.34 2zeyB1 GLY 45 H -0.03 0.46 0.00 -0.55 8.43 8.31 2zeyB1 GLY 45 HA2 -0.02 -0.08 0.13 -0.51 4.01 3.53 2zeyB1 GLY 45 HA3 -0.02 0.16 0.72 -0.51 4.01 4.35 2zeyB1 LYS 46 H -0.03 0.41 -0.05 -0.55 8.42 8.19 2zeyB1 LYS 46 HA -0.01 0.02 0.52 -0.75 4.32 4.10 2zeyB1 LYS 46 HB2 0.02 -0.06 0.13 -0.04 1.87 1.93 2zeyB1 LYS 46 HB3 0.01 0.04 -0.15 -0.04 1.79 1.64 2zeyB1 LYS 46 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 2zeyB1 LYS 46 HG3 0.00 0.15 -0.43 -0.04 1.46 1.14 2zeyB1 LYS 46 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.65 2zeyB1 LYS 46 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2zeyB1 LYS 46 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.89 2zeyB1 LYS 46 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.95 2zeyB1 ALA 47 H 0.00 0.01 0.13 -0.55 8.40 8.00 2zeyB1 ALA 47 HA -0.28 0.44 0.66 -0.75 4.34 4.41 2zeyB1 ALA 47 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 2zeyB1 ALA 48 H -0.78 0.55 0.28 -0.55 8.40 7.91 2zeyB1 ALA 48 HA 0.09 -0.01 0.54 -0.75 4.34 4.20 2zeyB1 ALA 48 HB3 -0.03 0.04 -0.13 -0.04 1.41 1.26 2zeyB1 GLY 49 H 0.37 0.15 0.16 -0.55 8.43 8.56 2zeyB1 GLY 49 HA2 0.04 0.08 0.36 -0.51 4.01 3.98 2zeyB1 GLY 49 HA3 0.37 0.24 0.73 -0.51 4.01 4.84 2zeyB1 GLY 50 H -0.06 0.70 0.42 -0.55 8.43 8.95 2zeyB1 GLY 50 HA2 -2.24 -0.08 0.43 -0.51 4.01 1.62 2zeyB1 GLY 50 HA3 -0.57 0.31 0.49 -0.51 4.01 3.73 2zeyB1 GLY 51 H -0.43 0.31 0.35 -0.55 8.43 8.12 2zeyB1 GLY 51 HA2 0.48 0.03 0.45 -0.51 4.01 4.46 2zeyB1 GLY 51 HA3 0.15 0.24 0.72 -0.51 4.01 4.62 2zeyB1 GLN 52 H 0.14 0.50 0.40 -0.55 8.47 8.96 2zeyB1 GLN 52 HA 0.00 0.05 0.72 -0.75 4.36 4.38 2zeyB1 GLN 52 HB2 -0.27 0.05 0.22 -0.04 2.15 2.10 2zeyB1 GLN 52 HB3 -0.50 0.24 0.13 -0.04 2.02 1.85 2zeyB1 GLN 52 HG2 -0.62 -0.09 -0.01 -0.04 2.40 1.63 2zeyB1 GLN 52 HG3 -0.28 -0.01 -0.13 -0.04 2.39 1.93 2zeyB1 GLN 52 HE21 -1.38 0.36 -0.01 -0.04 6.97 5.90 2zeyB1 GLN 52 HE22 -2.88 -0.04 -0.16 -0.04 7.69 4.57 2zeyB1 ASP 53 H -0.01 0.13 0.20 -0.55 8.40 8.17 2zeyB1 ASP 53 HA 0.03 0.18 0.82 -0.75 4.63 4.91 2zeyB1 ASP 53 HB2 -0.00 -0.04 0.19 -0.04 2.71 2.82 2zeyB1 ASP 53 HB3 -0.00 0.04 0.04 -0.04 2.70 2.74 2zeyB1 ILE 54 H -0.03 0.64 0.11 -0.55 8.25 8.42 2zeyB1 ILE 54 HA -0.08 0.20 0.83 -0.75 4.18 4.38 2zeyB1 ILE 54 HB -0.05 -0.08 -0.00 -0.04 1.89 1.72 2zeyB1 ILE 54 HG12 -0.11 0.12 -0.15 -0.04 1.49 1.30 2zeyB1 ILE 54 HG13 -0.06 -0.03 -0.54 -0.04 1.21 0.53 2zeyB1 ILE 54 HG23 -0.08 0.03 -0.16 -0.04 0.93 0.68 2zeyB1 ILE 54 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.61 2zeyB1 PRO 55 HA -0.21 -0.02 0.58 -0.51 4.44 4.28 2zeyB1 PRO 55 HB2 -0.07 0.01 0.05 -0.04 2.28 2.24 2zeyB1 PRO 55 HB3 -0.09 0.03 0.07 -0.04 2.02 1.99 2zeyB1 PRO 55 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 2zeyB1 PRO 55 HG3 -0.07 -0.00 0.04 -0.04 2.03 1.96 2zeyB1 PRO 55 HD2 -0.07 0.13 0.13 -0.04 3.68 3.83 2zeyB1 PRO 55 HD3 -0.06 0.11 -0.22 -0.04 3.65 3.43 2zeyB1 LEU 56 H -0.44 0.12 0.23 -0.55 8.37 7.74 2zeyB1 LEU 56 HA -0.08 0.16 0.83 -0.75 4.35 4.51 2zeyB1 LEU 56 HB2 -0.32 -0.04 0.00 -0.04 1.64 1.24 2zeyB1 LEU 56 HB3 -0.10 0.04 0.05 -0.04 1.64 1.59 2zeyB1 LEU 56 HG -0.24 0.24 -0.19 -0.04 1.64 1.41 2zeyB1 LEU 56 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 2zeyB1 LEU 56 HD23 -0.64 0.02 -0.11 -0.04 0.89 0.11 2zeyB1 LYS 57 H 0.31 0.09 0.08 -0.55 8.42 8.35 2zeyB1 LYS 57 HA 0.21 0.15 0.77 -0.75 4.32 4.68 2zeyB1 LYS 57 HB2 0.19 -0.07 0.04 -0.04 1.87 1.99 2zeyB1 LYS 57 HB3 0.12 0.17 0.00 -0.04 1.79 2.04 2zeyB1 LYS 57 HG2 0.09 0.02 -0.01 -0.04 1.46 1.52 2zeyB1 LYS 57 HG3 0.13 -0.05 -0.00 -0.04 1.46 1.51 2zeyB1 LYS 57 HD2 0.05 0.07 -0.01 -0.04 1.69 1.75 2zeyB1 LYS 57 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 2zeyB1 LYS 57 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 2zeyB1 LYS 57 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2zeyB1 PRO 58 HA -0.11 0.08 0.45 -0.51 4.44 4.35 2zeyB1 PRO 58 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.18 2zeyB1 PRO 58 HB3 -0.19 -0.07 -0.13 -0.04 2.02 1.59 2zeyB1 PRO 58 HG2 0.03 0.01 -0.00 -0.04 2.03 2.02 2zeyB1 PRO 58 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 2zeyB1 PRO 58 HD2 0.12 0.04 0.20 -0.04 3.68 4.01 2zeyB1 PRO 58 HD3 0.25 0.14 0.17 -0.04 3.65 4.17 2zeyB1 ASN 59 H -0.08 0.48 -0.21 -0.55 8.53 8.18 2zeyB1 ASN 59 HA -0.01 0.18 0.24 -0.75 4.76 4.41 2zeyB1 ASN 59 HB2 -0.01 0.11 -0.10 -0.04 2.88 2.83 2zeyB1 ASN 59 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.82 2zeyB1 ASN 59 HD21 -0.03 -0.13 -0.07 -0.04 7.03 6.75 2zeyB1 ASN 59 HD22 -0.02 0.09 -0.05 -0.04 7.74 7.71 2zeyB1 THR 60 H 0.05 0.10 -0.13 -0.55 8.28 7.75 2zeyB1 THR 60 HA -0.11 0.15 0.92 -0.75 4.39 4.60 2zeyB1 THR 60 HB 0.11 0.09 -0.15 -0.04 4.32 4.34 2zeyB1 THR 60 HG23 -0.53 -0.01 -0.12 -0.04 1.22 0.52 2zeyB1 THR 61 H -0.26 0.21 0.19 -0.55 8.28 7.87 2zeyB1 THR 61 HA -0.23 0.25 0.86 -0.75 4.39 4.52 2zeyB1 THR 61 HB -0.17 0.04 0.17 -0.04 4.32 4.32 2zeyB1 THR 61 HG23 -0.13 -0.01 -0.10 -0.04 1.22 0.93 2zeyB1 TYR 62 H -0.49 0.76 0.49 -0.55 8.29 8.50 2zeyB1 TYR 62 HA -0.21 0.21 1.06 -0.75 4.56 4.87 2zeyB1 TYR 62 HB2 -1.50 -0.02 -0.02 -0.04 3.06 1.47 2zeyB1 TYR 62 HB3 -0.27 0.04 -0.08 -0.04 2.98 2.62 2zeyB1 TYR 62 HD2 -0.18 0.01 -0.30 -0.04 7.15 6.63 2zeyB1 TYR 62 HE2 0.03 0.08 -0.05 -0.04 6.85 6.88 2zeyB1 ILE 63 H 0.07 0.66 0.36 -0.55 8.25 8.79 2zeyB1 ILE 63 HA 0.06 0.29 0.99 -0.75 4.18 4.76 2zeyB1 ILE 63 HB 0.04 0.08 0.12 -0.04 1.89 2.09 2zeyB1 ILE 63 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.37 2zeyB1 ILE 63 HG13 0.04 0.09 0.00 -0.04 1.21 1.30 2zeyB1 ILE 63 HG23 0.11 -0.06 -0.20 -0.04 0.93 0.74 2zeyB1 ILE 63 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 2zeyB1 LEU 64 H 0.18 0.59 0.30 -0.55 8.37 8.89 2zeyB1 LEU 64 HA 0.24 0.37 1.00 -0.75 4.35 5.21 2zeyB1 LEU 64 HB2 0.38 -0.01 -0.03 -0.04 1.64 1.93 2zeyB1 LEU 64 HB3 0.23 -0.08 0.07 -0.04 1.64 1.82 2zeyB1 LEU 64 HG 0.15 0.00 -0.27 -0.04 1.64 1.48 2zeyB1 LEU 64 HD13 0.19 0.05 -0.03 -0.04 0.93 1.09 2zeyB1 LEU 64 HD23 0.09 -0.03 -0.21 -0.04 0.89 0.69 2zeyB1 GLY 65 H 0.26 0.66 0.40 -0.55 8.43 9.20 2zeyB1 GLY 65 HA2 -0.07 0.29 1.08 -0.51 4.01 4.81 2zeyB1 GLY 65 HA3 0.16 -0.02 0.38 -0.51 4.01 4.01 2zeyB1 ALA 66 H -0.36 0.55 0.43 -0.55 8.40 8.47 2zeyB1 ALA 66 HA 0.34 0.30 0.60 -0.75 4.34 4.82 2zeyB1 ALA 66 HB3 0.18 0.01 -0.03 -0.04 1.41 1.54 2zeyB1 TRP 67 H 0.51 0.55 0.28 -0.55 7.97 8.76 2zeyB1 TRP 67 HA 0.27 0.29 0.94 -0.75 4.62 5.36 2zeyB1 TRP 67 HB2 -0.01 0.10 0.10 -0.04 3.23 3.38 2zeyB1 TRP 67 HB3 -0.10 -0.03 -0.11 -0.04 3.23 2.95 2zeyB1 TRP 67 HD1 0.28 0.12 -0.03 -0.04 7.22 7.55 2zeyB1 TRP 67 HE1 -0.01 -0.01 -0.08 -0.04 10.20 10.05 2zeyB1 TRP 67 HE3 0.08 -0.05 -0.41 -0.04 7.59 7.18 2zeyB1 TRP 67 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 2zeyB1 TRP 67 HZ3 0.18 0.21 -0.24 -0.04 7.13 7.24 2zeyB1 TRP 67 HH2 0.12 0.00 -0.03 -0.04 7.19 7.24 2zeyB1 ALA 68 H 0.41 0.48 0.32 -0.55 8.40 9.07 2zeyB1 ALA 68 HA 0.06 0.25 0.76 -0.75 4.34 4.66 2zeyB1 ALA 68 HB3 -0.79 -0.01 -0.08 -0.04 1.41 0.49 2zeyB1 LYS 69 H -0.57 0.66 0.26 -0.55 8.42 8.22 2zeyB1 LYS 69 HA -0.17 0.15 0.37 -0.75 4.32 3.92 2zeyB1 LYS 69 HB2 -0.35 0.06 -0.43 -0.04 1.87 1.11 2zeyB1 LYS 69 HB3 -0.47 -0.02 -0.60 -0.04 1.79 0.65 2zeyB1 LYS 69 HG2 -2.53 -0.07 -0.25 -0.04 1.46 -1.44 2zeyB1 LYS 69 HG3 -0.80 0.01 -0.27 -0.04 1.46 0.35 2zeyB1 LYS 69 HD2 -0.76 -0.23 -0.24 -0.04 1.69 0.42 2zeyB1 LYS 69 HD3 -1.36 0.01 -0.15 -0.04 1.68 0.14 2zeyB1 LYS 69 HE2 -0.27 -0.05 -0.24 -0.04 2.99 2.39 2zeyB1 LYS 69 HE3 -0.25 0.35 -0.11 -0.04 2.99 2.93 2zeyB1 PHE 70 H 0.05 0.54 0.21 -0.55 8.34 8.58 2zeyB1 PHE 70 HA -0.47 0.24 0.93 -0.75 4.62 4.57 2zeyB1 PHE 70 HB2 -0.16 0.05 -0.02 -0.04 3.15 2.97 2zeyB1 PHE 70 HB3 -0.21 -0.06 0.11 -0.04 3.06 2.86 2zeyB1 PHE 70 HD2 -0.13 0.05 -0.31 -0.04 7.28 6.85 2zeyB1 PHE 70 HE2 -0.02 0.06 -0.19 -0.04 7.38 7.20 2zeyB1 PHE 70 HZ 0.03 -0.05 -0.44 -0.04 7.32 6.81 2zeyB1 ASP 71 H -0.28 0.35 0.24 -0.55 8.40 8.16 2zeyB1 ASP 71 HA -0.19 0.25 0.84 -0.75 4.63 4.77 2zeyB1 ASP 71 HB2 -0.07 0.00 0.13 -0.04 2.71 2.72 2zeyB1 ASP 71 HB3 -0.51 0.05 -0.01 -0.04 2.70 2.19 2zeyB1 SER 72 H -0.05 0.19 0.04 -0.55 8.46 8.09 2zeyB1 SER 72 HA -0.05 0.12 0.19 -0.75 4.49 4.00 2zeyB1 SER 72 HB2 -0.05 -0.04 0.13 -0.04 3.95 3.94 2zeyB1 SER 72 HB3 -0.05 0.16 0.07 -0.04 3.93 4.07 2zeyB1 LYS 73 H -0.07 0.11 0.07 -0.55 8.42 7.97 2zeyB1 LYS 73 HA -0.14 0.14 0.32 -0.75 4.32 3.89 2zeyB1 LYS 73 HB2 -0.06 -0.04 0.12 -0.04 1.87 1.85 2zeyB1 LYS 73 HB3 -0.08 -0.06 0.14 -0.04 1.79 1.75 2zeyB1 LYS 73 HG2 -0.11 0.28 -0.11 -0.04 1.46 1.48 2zeyB1 LYS 73 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.36 2zeyB1 LYS 73 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.56 2zeyB1 LYS 73 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.51 2zeyB1 LYS 73 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 2zeyB1 LYS 73 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 2zeyB1 PRO 74 HA -0.36 -0.07 0.49 -0.51 4.44 3.99 2zeyB1 PRO 74 HB2 -0.61 0.03 -0.08 -0.04 2.28 1.58 2zeyB1 PRO 74 HB3 -1.75 -0.00 0.01 -0.04 2.02 0.24 2zeyB1 PRO 74 HG2 -0.36 0.09 0.06 -0.04 2.03 1.78 2zeyB1 PRO 74 HG3 -0.95 -0.03 0.06 -0.04 2.03 1.08 2zeyB1 PRO 74 HD2 -0.23 0.08 0.22 -0.04 3.68 3.71 2zeyB1 PRO 74 HD3 -0.42 0.18 0.15 -0.04 3.65 3.53 2zeyB1 ALA 75 H -0.18 -0.10 0.19 -0.55 8.40 7.76 2zeyB1 ALA 75 HA -0.09 0.21 0.81 -0.75 4.34 4.51 2zeyB1 ALA 75 HB3 -0.06 -0.04 0.12 -0.04 1.41 1.39 2zeyB1 GLY 76 H -0.12 -0.17 0.11 -0.55 8.43 7.70 2zeyB1 GLY 76 HA2 -0.02 0.23 0.66 -0.51 4.01 4.37 2zeyB1 GLY 76 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.78 2zeyB1 THR 77 H 0.06 0.09 0.14 -0.55 8.28 8.03 2zeyB1 THR 77 HA 0.16 0.35 0.96 -0.75 4.39 5.10 2zeyB1 THR 77 HB 0.15 0.03 0.06 -0.04 4.32 4.52 2zeyB1 THR 77 HG23 0.05 -0.00 -0.24 -0.04 1.22 0.99 2zeyB1 PHE 78 H 0.49 0.77 0.39 -0.55 8.34 9.43 2zeyB1 PHE 78 HA 0.05 0.14 0.88 -0.75 4.62 4.94 2zeyB1 PHE 78 HB2 -0.21 0.02 0.03 -0.04 3.15 2.95 2zeyB1 PHE 78 HB3 -0.06 0.00 0.08 -0.04 3.06 3.04 2zeyB1 PHE 78 HD2 -0.26 -0.04 -0.27 -0.04 7.28 6.66 2zeyB1 PHE 78 HE2 -0.25 -0.03 -0.25 -0.04 7.38 6.81 2zeyB1 PHE 78 HZ -0.10 -0.01 -0.13 -0.04 7.32 7.03 2zeyB1 ASP 79 H -0.23 0.67 0.25 -0.55 8.40 8.55 2zeyB1 ASP 79 HA -0.10 0.39 1.18 -0.75 4.63 5.35 2zeyB1 ASP 79 HB2 0.12 -0.06 0.06 -0.04 2.71 2.80 2zeyB1 ASP 79 HB3 0.02 0.06 -0.04 -0.04 2.70 2.70 2zeyB1 VAL 80 H -0.05 0.44 0.28 -0.55 8.24 8.36 2zeyB1 VAL 80 HA -0.05 0.39 1.02 -0.75 4.13 4.74 2zeyB1 VAL 80 HB 0.04 0.04 0.12 -0.04 2.12 2.28 2zeyB1 VAL 80 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 2zeyB1 VAL 80 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.87 2zeyB1 VAL 81 H 0.09 0.54 0.31 -0.55 8.24 8.64 2zeyB1 VAL 81 HA -0.00 0.38 1.01 -0.75 4.13 4.76 2zeyB1 VAL 81 HB 0.06 -0.08 0.02 -0.04 2.12 2.08 2zeyB1 VAL 81 HG13 -0.12 -0.02 -0.34 -0.04 0.97 0.45 2zeyB1 VAL 81 HG23 0.03 -0.00 -0.36 -0.04 0.95 0.57 2zeyB1 VAL 82 H -0.06 0.48 0.34 -0.55 8.24 8.45 2zeyB1 VAL 82 HA 0.02 0.35 0.97 -0.75 4.13 4.71 2zeyB1 VAL 82 HB -0.32 -0.05 0.16 -0.04 2.12 1.87 2zeyB1 VAL 82 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.80 2zeyB1 VAL 82 HG23 0.10 -0.00 -0.04 -0.04 0.95 0.97 2zeyB1 GLN 83 H -0.01 0.70 0.34 -0.55 8.47 8.95 2zeyB1 GLN 83 HA -0.57 0.30 1.10 -0.75 4.36 4.43 2zeyB1 GLN 83 HB2 -0.66 0.03 0.00 -0.04 2.15 1.48 2zeyB1 GLN 83 HB3 -0.38 -0.06 -0.09 -0.04 2.02 1.45 2zeyB1 GLN 83 HG2 0.01 0.13 -0.01 -0.04 2.40 2.48 2zeyB1 GLN 83 HG3 0.06 -0.01 -0.09 -0.04 2.39 2.31 2zeyB1 GLN 83 HE21 -0.00 -0.02 -0.15 -0.04 6.97 6.76 2zeyB1 GLN 83 HE22 0.11 -0.00 -0.18 -0.04 7.69 7.58 2zeyB1 TYR 84 H -0.79 0.60 0.36 -0.55 8.29 7.91 2zeyB1 TYR 84 HA 0.11 0.09 0.34 -0.75 4.56 4.35 2zeyB1 TYR 84 HB2 0.21 0.07 0.07 -0.04 3.06 3.38 2zeyB1 TYR 84 HB3 0.06 0.07 0.02 -0.04 2.98 3.09 2zeyB1 TYR 84 HD2 0.09 0.05 -0.45 -0.04 7.15 6.80 2zeyB1 TYR 84 HE2 0.11 -0.02 -0.15 -0.04 6.85 6.75 2zeyB1 HIS 85 H 0.46 0.12 0.09 -0.55 8.41 8.53 2zeyB1 HIS 85 HA 0.23 0.30 0.94 -0.75 4.63 5.34 2zeyB1 HIS 85 HB2 0.15 -0.15 -0.10 -0.04 3.26 3.12 2zeyB1 HIS 85 HB3 0.12 0.16 -0.04 -0.04 3.20 3.40 2zeyB1 HIS 85 HD2 0.04 0.74 0.02 -0.04 6.97 7.71 2zeyB1 HIS 85 HE1 -0.30 -0.02 -0.08 -0.04 7.75 7.30 2zeyB1 LEU 86 H 0.19 0.76 0.20 -0.55 8.37 8.97 2zeyB1 LEU 86 HA 0.18 0.17 0.77 -0.75 4.35 4.71 2zeyB1 LEU 86 HB2 0.09 -0.15 0.05 -0.04 1.64 1.60 2zeyB1 LEU 86 HB3 0.08 -0.02 0.06 -0.04 1.64 1.71 2zeyB1 LEU 86 HG 0.08 0.13 -0.02 -0.04 1.64 1.79 2zeyB1 LEU 86 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 2zeyB1 LEU 86 HD23 0.19 0.01 -0.03 -0.04 0.89 1.02 2zeyB1 LYS 87 H 0.06 0.24 -0.07 -0.55 8.42 8.09 2zeyB1 LYS 87 HA 0.07 0.22 0.67 -0.75 4.32 4.52 2zeyB1 LYS 87 HB2 0.07 0.13 -0.62 -0.04 1.87 1.41 2zeyB1 LYS 87 HB3 0.03 -0.06 -0.05 -0.04 1.79 1.67 2zeyB1 LYS 87 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 2zeyB1 LYS 87 HG3 0.03 -0.01 -0.05 -0.04 1.46 1.38 2zeyB1 LYS 87 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 2zeyB1 LYS 87 HD3 0.06 0.24 0.02 -0.04 1.68 1.96 2zeyB1 LYS 87 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 2zeyB1 LYS 87 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 2zeyB1 ASP 88 H 0.06 0.24 -0.32 -0.55 8.40 7.83 2zeyB1 ASP 88 HA 0.02 0.27 0.75 -0.75 4.63 4.92 2zeyB1 ASP 88 HB2 0.02 -0.07 0.15 -0.04 2.71 2.77 2zeyB1 ASP 88 HB3 0.03 0.10 -0.05 -0.04 2.70 2.74 2zeyB1 ALA 89 H 0.02 0.17 0.13 -0.55 8.40 8.17 2zeyB1 ALA 89 HA 0.01 0.14 0.34 -0.75 4.34 4.07 2zeyB1 ALA 89 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2zeyB1 ASN 90 H 0.02 -0.01 -0.18 -0.55 8.53 7.81 2zeyB1 ASN 90 HA 0.01 0.23 0.66 -0.75 4.76 4.91 2zeyB1 ASN 90 HB2 0.03 -0.10 -0.05 -0.04 2.88 2.72 2zeyB1 ASN 90 HB3 0.02 0.07 0.06 -0.04 2.79 2.89 2zeyB1 ASN 90 HD21 0.01 0.03 -0.01 -0.04 7.03 7.01 2zeyB1 ASN 90 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2zeyB1 ASN 91 H 0.04 0.35 -0.52 -0.55 8.53 7.85 2zeyB1 ASN 91 HA 0.10 0.07 0.33 -0.75 4.76 4.50 2zeyB1 ASN 91 HB2 -0.02 0.05 -0.11 -0.04 2.88 2.77 2zeyB1 ASN 91 HB3 -0.01 -0.05 0.19 -0.04 2.79 2.89 2zeyB1 ASN 91 HD21 0.02 -0.07 0.10 -0.04 7.03 7.04 2zeyB1 ASN 91 HD22 0.08 0.41 0.32 -0.04 7.74 8.50 2zeyB1 THR 92 H 0.09 -0.10 -0.18 -0.55 8.28 7.54 2zeyB1 THR 92 HA 0.08 0.09 0.27 -0.75 4.39 4.08 2zeyB1 THR 92 HB 0.06 -0.09 0.03 -0.04 4.32 4.28 2zeyB1 THR 92 HG23 0.01 0.04 -0.10 -0.04 1.22 1.14 2zeyB1 TYR 93 H 0.11 0.13 0.20 -0.55 8.29 8.17 2zeyB1 TYR 93 HA -0.31 0.19 0.88 -0.75 4.56 4.56 2zeyB1 TYR 93 HB2 -0.17 0.05 0.10 -0.04 3.06 2.99 2zeyB1 TYR 93 HB3 -0.17 -0.04 0.09 -0.04 2.98 2.82 2zeyB1 TYR 93 HD2 -0.60 0.00 -0.20 -0.04 7.15 6.31 2zeyB1 TYR 93 HE2 -0.28 -0.04 -0.20 -0.04 6.85 6.29 2zeyB1 VAL 94 H -0.56 0.72 0.39 -0.55 8.24 8.24 2zeyB1 VAL 94 HA -0.39 0.16 0.99 -0.75 4.13 4.14 2zeyB1 VAL 94 HB -0.41 0.01 0.04 -0.04 2.12 1.71 2zeyB1 VAL 94 HG13 -0.11 0.01 -0.24 -0.04 0.97 0.59 2zeyB1 VAL 94 HG23 -0.77 0.04 -0.07 -0.04 0.95 0.10 2zeyB1 GLN 95 H -0.49 0.23 0.17 -0.55 8.47 7.84 2zeyB1 GLN 95 HA -0.63 0.29 1.04 -0.75 4.36 4.30 2zeyB1 GLN 95 HB2 -0.29 -0.02 0.03 -0.04 2.15 1.82 2zeyB1 GLN 95 HB3 -0.27 0.01 -0.15 -0.04 2.02 1.57 2zeyB1 GLN 95 HG2 -0.62 0.06 -0.20 -0.04 2.40 1.60 2zeyB1 GLN 95 HG3 -0.62 -0.06 -0.47 -0.04 2.39 1.21 2zeyB1 GLN 95 HE21 -0.10 -0.01 -0.13 -0.04 6.97 6.69 2zeyB1 GLN 95 HE22 -0.19 0.01 -0.16 -0.04 7.69 7.31 2zeyB1 HIS 96 H -0.42 0.79 0.30 -0.55 8.41 8.54 2zeyB1 HIS 96 HA -0.14 0.12 0.90 -0.75 4.63 4.76 2zeyB1 HIS 96 HB2 -0.44 -0.07 0.22 -0.04 3.26 2.93 2zeyB1 HIS 96 HB3 -0.16 0.02 0.01 -0.04 3.20 3.02 2zeyB1 HIS 96 HD2 -0.76 0.01 -0.12 -0.04 6.97 6.06 2zeyB1 HIS 96 HE1 0.04 0.00 -0.06 -0.04 7.75 7.69 2zeyB1 ILE 97 H -0.01 0.21 0.11 -0.55 8.25 8.01 2zeyB1 ILE 97 HA -0.02 0.27 0.83 -0.75 4.18 4.51 2zeyB1 ILE 97 HB -0.04 -0.01 0.01 -0.04 1.89 1.81 2zeyB1 ILE 97 HG12 -0.06 0.02 -0.28 -0.04 1.49 1.12 2zeyB1 ILE 97 HG13 -0.11 -0.10 -0.53 -0.04 1.21 0.42 2zeyB1 ILE 97 HG23 -0.01 -0.02 -0.34 -0.04 0.93 0.52 2zeyB1 ILE 97 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.66 2zeyB1 LEU 98 H 0.00 0.81 0.37 -0.55 8.37 9.01 2zeyB1 LEU 98 HA -0.10 0.12 0.85 -0.75 4.35 4.47 2zeyB1 LEU 98 HB2 0.09 -0.04 0.16 -0.04 1.64 1.81 2zeyB1 LEU 98 HB3 -0.23 0.02 -0.03 -0.04 1.64 1.37 2zeyB1 LEU 98 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 2zeyB1 LEU 98 HD13 0.05 0.05 -0.20 -0.04 0.93 0.79 2zeyB1 LEU 98 HD23 -0.10 -0.01 -0.21 -0.04 0.89 0.52 2zeyB1 ASN 99 H -0.18 0.20 0.12 -0.55 8.53 8.12 2zeyB1 ASN 99 HA 0.02 0.22 0.97 -0.75 4.76 5.22 2zeyB1 ASN 99 HB2 -0.06 -0.01 0.06 -0.04 2.88 2.83 2zeyB1 ASN 99 HB3 0.01 0.00 -0.07 -0.04 2.79 2.70 2zeyB1 ASN 99 HD21 0.02 -0.00 -0.17 -0.04 7.03 6.83 2zeyB1 ASN 99 HD22 0.04 0.01 -0.13 -0.04 7.74 7.61 2zeyB1 PHE 100 H 0.31 0.66 0.34 -0.55 8.34 9.10 2zeyB1 PHE 100 HA 0.09 0.14 0.97 -0.75 4.62 5.07 2zeyB1 PHE 100 HB2 0.32 0.01 0.11 -0.04 3.15 3.54 2zeyB1 PHE 100 HB3 0.18 -0.02 -0.02 -0.04 3.06 3.16 2zeyB1 PHE 100 HD2 0.03 0.10 -0.08 -0.04 7.28 7.28 2zeyB1 PHE 100 HE2 -0.03 0.09 -0.10 -0.04 7.38 7.29 2zeyB1 PHE 100 HZ -0.10 0.06 0.00 -0.04 7.32 7.25 2zeyB1 ASN 101 H 0.19 0.12 0.19 -0.55 8.53 8.47 2zeyB1 ASN 101 HA 0.27 0.16 0.56 -0.75 4.76 4.99 2zeyB1 ASN 101 HB2 -0.06 0.10 0.17 -0.04 2.88 3.06 2zeyB1 ASN 101 HB3 0.05 0.01 -0.05 -0.04 2.79 2.76 2zeyB1 ASN 101 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 2zeyB1 ASN 101 HD22 -0.02 0.08 -0.05 -0.04 7.74 7.71 2zeyB1 GLU 102 H 0.25 0.01 0.16 -0.55 8.60 8.47 2zeyB1 GLU 102 HA 0.08 0.10 0.44 -0.75 4.29 4.15 2zeyB1 GLU 102 HB2 0.19 0.13 0.19 -0.04 2.09 2.55 2zeyB1 GLU 102 HB3 0.11 -0.06 0.17 -0.04 1.99 2.16 2zeyB1 GLU 102 HG2 0.09 0.06 0.07 -0.04 2.34 2.52 2zeyB1 GLU 102 HG3 0.07 0.01 0.04 -0.04 2.34 2.41 2zeyB1 THR 103 H 0.04 0.08 0.18 -0.55 8.28 8.04 2zeyB1 THR 103 HA -0.01 0.26 0.90 -0.75 4.39 4.78 2zeyB1 THR 103 HB -0.03 0.07 0.00 -0.04 4.32 4.32 2zeyB1 THR 103 HG23 -0.02 0.00 -0.31 -0.04 1.22 0.85 2zeyB1 ASP 104 H 0.05 0.01 0.03 -0.55 8.40 7.95 2zeyB1 ASP 104 HA 0.01 0.21 0.78 -0.75 4.63 4.88 2zeyB1 ASP 104 HB2 0.13 -0.04 -0.00 -0.04 2.71 2.76 2zeyB1 ASP 104 HB3 0.17 0.05 0.04 -0.04 2.70 2.92 2zeyB1 TRP 105 H 0.23 0.13 0.03 -0.55 7.97 7.81 2zeyB1 TRP 105 HA 0.23 0.08 0.26 -0.75 4.62 4.44 2zeyB1 TRP 105 HB2 0.20 -0.03 0.12 -0.04 3.23 3.47 2zeyB1 TRP 105 HB3 0.23 -0.01 -0.08 -0.04 3.23 3.32 2zeyB1 TRP 105 HD1 0.11 -0.04 -0.01 -0.04 7.22 7.24 2zeyB1 TRP 105 HE1 0.05 0.11 -0.12 -0.04 10.20 10.20 2zeyB1 TRP 105 HE3 0.24 -0.06 -0.26 -0.04 7.59 7.46 2zeyB1 TRP 105 HZ2 -0.03 0.08 -0.68 -0.04 7.44 6.77 2zeyB1 TRP 105 HZ3 0.07 0.09 -0.61 -0.04 7.13 6.64 2zeyB1 TRP 105 HH2 0.01 0.08 -0.38 -0.04 7.19 6.85 2zeyB1 THR 106 H 0.55 0.44 0.34 -0.55 8.28 9.07 2zeyB1 THR 106 HA 0.30 0.11 0.96 -0.75 4.39 5.00 2zeyB1 THR 106 HB 0.39 0.04 0.25 -0.04 4.32 4.95 2zeyB1 THR 106 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.18 2zeyB1 TYR 107 H -0.27 0.15 0.20 -0.55 8.29 7.83 2zeyB1 TYR 107 HA -0.59 0.35 1.11 -0.75 4.56 4.66 2zeyB1 TYR 107 HB2 -2.88 -0.03 0.04 -0.04 3.06 0.15 2zeyB1 TYR 107 HB3 -0.73 -0.04 0.11 -0.04 2.98 2.29 2zeyB1 TYR 107 HD2 -0.96 -0.03 -0.25 -0.04 7.15 5.86 2zeyB1 TYR 107 HE2 0.07 0.03 -0.17 -0.04 6.85 6.74 2zeyB1 LYS 108 H -0.53 0.58 0.41 -0.55 8.42 8.33 2zeyB1 LYS 108 HA -0.27 0.14 0.78 -0.75 4.32 4.22 2zeyB1 LYS 108 HB2 -0.48 -0.02 0.04 -0.04 1.87 1.37 2zeyB1 LYS 108 HB3 -0.34 -0.02 0.11 -0.04 1.79 1.50 2zeyB1 LYS 108 HG2 -0.25 0.11 -0.02 -0.04 1.46 1.26 2zeyB1 LYS 108 HG3 -0.38 -0.02 -0.35 -0.04 1.46 0.68 2zeyB1 LYS 108 HD2 -1.12 0.02 -0.05 -0.04 1.69 0.50 2zeyB1 LYS 108 HD3 -0.38 -0.03 0.07 -0.04 1.68 1.30 2zeyB1 LYS 108 HE2 -0.18 -0.01 0.02 -0.04 2.99 2.79 2zeyB1 LYS 108 HE3 -0.37 -0.08 0.04 -0.04 2.99 2.54 2zeyB1 GLN 109 H -0.16 0.28 0.24 -0.55 8.47 8.29 2zeyB1 GLN 109 HA -0.10 0.35 1.07 -0.75 4.36 4.93 2zeyB1 GLN 109 HB2 -0.06 -0.02 -0.20 -0.04 2.15 1.83 2zeyB1 GLN 109 HB3 0.02 -0.05 -0.00 -0.04 2.02 1.95 2zeyB1 GLN 109 HG2 0.05 0.01 -0.11 -0.04 2.40 2.31 2zeyB1 GLN 109 HG3 0.07 0.15 -0.15 -0.04 2.39 2.42 2zeyB1 GLN 109 HE21 0.08 -0.01 -0.12 -0.04 6.97 6.89 2zeyB1 GLN 109 HE22 0.40 0.00 -0.11 -0.04 7.69 7.94 2zeyB1 LEU 110 H 0.05 0.64 0.43 -0.55 8.37 8.95 2zeyB1 LEU 110 HA 0.02 0.17 0.89 -0.75 4.35 4.68 2zeyB1 LEU 110 HB2 0.07 0.02 0.15 -0.04 1.64 1.84 2zeyB1 LEU 110 HB3 0.02 0.04 -0.04 -0.04 1.64 1.61 2zeyB1 LEU 110 HG 0.09 0.03 -0.07 -0.04 1.64 1.66 2zeyB1 LEU 110 HD13 0.25 -0.01 -0.34 -0.04 0.93 0.78 2zeyB1 LEU 110 HD23 0.05 0.03 -0.41 -0.04 0.89 0.52 2zeyB1 LEU 111 H 0.06 0.21 0.24 -0.55 8.37 8.33 2zeyB1 LEU 111 HA 0.05 0.31 1.05 -0.75 4.35 5.02 2zeyB1 LEU 111 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 2zeyB1 LEU 111 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 2zeyB1 LEU 111 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 2zeyB1 LEU 111 HD13 -0.02 -0.00 -0.20 -0.04 0.93 0.67 2zeyB1 LEU 111 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2zeyB1 PHE 112 H -0.25 0.69 0.37 -0.55 8.34 8.59 2zeyB1 PHE 112 HA -0.11 0.10 0.60 -0.75 4.62 4.46 2zeyB1 PHE 112 HB2 -0.75 0.02 0.01 -0.04 3.15 2.40 2zeyB1 PHE 112 HB3 -0.52 0.04 -0.14 -0.04 3.06 2.41 2zeyB1 PHE 112 HD2 -0.01 -0.01 -0.39 -0.04 7.28 6.83 2zeyB1 PHE 112 HE2 0.13 0.02 -0.22 -0.04 7.38 7.27 2zeyB1 PHE 112 HZ -0.04 0.02 -0.14 -0.04 7.32 7.12 2zeyB1 THR 113 H 0.12 0.20 0.13 -0.55 8.28 8.18 2zeyB1 THR 113 HA -0.02 0.30 0.91 -0.75 4.39 4.83 2zeyB1 THR 113 HB 0.05 -0.03 0.04 -0.04 4.32 4.34 2zeyB1 THR 113 HG23 0.00 0.04 -0.27 -0.04 1.22 0.96 2zeyB1 THR 114 H 0.16 0.52 0.21 -0.55 8.28 8.63 2zeyB1 THR 114 HA 0.30 0.08 0.45 -0.75 4.39 4.46 2zeyB1 THR 114 HB -0.03 0.04 0.06 -0.04 4.32 4.34 2zeyB1 THR 114 HG23 0.49 0.01 -0.03 -0.04 1.22 1.64 2zeyB1 PRO 115 HA -0.03 0.13 0.48 -0.51 4.44 4.52 2zeyB1 PRO 115 HB2 -0.09 -0.08 0.17 -0.04 2.28 2.24 2zeyB1 PRO 115 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 2zeyB1 PRO 115 HG2 -0.56 0.12 -0.12 -0.04 2.03 1.43 2zeyB1 PRO 115 HG3 0.04 0.03 0.06 -0.04 2.03 2.11 2zeyB1 PRO 115 HD2 -0.47 0.10 0.12 -0.04 3.68 3.39 2zeyB1 PRO 115 HD3 0.19 0.16 0.15 -0.04 3.65 4.11 2zeyB1 ASP 116 H -0.07 0.12 0.18 -0.55 8.40 8.08 2zeyB1 ASP 116 HA -0.09 0.11 0.47 -0.75 4.63 4.36 2zeyB1 ASP 116 HB2 -0.04 0.04 0.10 -0.04 2.71 2.78 2zeyB1 ASP 116 HB3 -0.04 0.01 0.12 -0.04 2.70 2.76 2zeyB1 VAL 117 H -0.19 0.14 -0.16 -0.55 8.24 7.48 2zeyB1 VAL 117 HA -0.12 0.19 0.71 -0.75 4.13 4.15 2zeyB1 VAL 117 HB -0.02 -0.07 -0.19 -0.04 2.12 1.80 2zeyB1 VAL 117 HG13 0.02 0.04 0.05 -0.04 0.97 1.03 2zeyB1 VAL 117 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 2zeyB1 PHE 118 H 0.10 0.20 0.11 -0.55 8.34 8.20 2zeyB1 PHE 118 HA 0.03 0.16 0.84 -0.75 4.62 4.90 2zeyB1 PHE 118 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.14 2zeyB1 PHE 118 HB3 0.01 0.16 0.04 -0.04 3.06 3.24 2zeyB1 PHE 118 HD2 -0.20 0.01 -0.00 -0.04 7.28 7.04 2zeyB1 PHE 118 HE2 -0.39 -0.00 -0.29 -0.04 7.38 6.66 2zeyB1 PHE 118 HZ -0.06 0.13 -0.34 -0.04 7.32 7.01 2zeyB1 GLY 119 H 0.28 0.78 0.09 -0.55 8.43 9.03 2zeyB1 GLY 119 HA2 0.11 0.10 0.63 -0.51 4.01 4.34 2zeyB1 GLY 119 HA3 0.16 0.14 -0.08 -0.51 4.01 3.72 2zeyB1 SER 120 H 0.27 0.27 0.06 -0.55 8.46 8.52 2zeyB1 SER 120 HA 0.09 0.12 0.49 -0.75 4.49 4.42 2zeyB1 SER 120 HB2 0.15 0.03 0.07 -0.04 3.95 4.16 2zeyB1 SER 120 HB3 0.11 0.13 -0.17 -0.04 3.93 3.96 2zeyB1 THR 121 H 0.05 0.11 0.09 -0.55 8.28 7.98 2zeyB1 THR 121 HA -0.12 0.08 0.46 -0.75 4.39 4.06 2zeyB1 THR 121 HB 0.01 -0.03 0.11 -0.04 4.32 4.36 2zeyB1 THR 121 HG23 -0.06 0.05 -0.10 -0.04 1.22 1.07 2zeyB1 PRO 122 HA 0.16 0.25 0.65 -0.51 4.44 4.99 2zeyB1 PRO 122 HB2 -0.12 0.29 0.06 -0.04 2.28 2.47 2zeyB1 PRO 122 HB3 0.06 -0.03 0.03 -0.04 2.02 2.04 2zeyB1 PRO 122 HG2 -0.72 -0.03 0.11 -0.04 2.03 1.35 2zeyB1 PRO 122 HG3 -0.56 0.02 0.08 -0.04 2.03 1.52 2zeyB1 PRO 122 HD2 -0.40 -0.02 0.25 -0.04 3.68 3.47 2zeyB1 PRO 122 HD3 -0.59 0.19 0.31 -0.04 3.65 3.52 2zeyB1 GLN 123 H 0.11 0.52 0.41 -0.55 8.47 8.96 2zeyB1 GLN 123 HA 0.08 0.16 1.01 -0.75 4.36 4.85 2zeyB1 GLN 123 HB2 0.12 0.06 -0.13 -0.04 2.15 2.17 2zeyB1 GLN 123 HB3 0.13 -0.04 0.04 -0.04 2.02 2.11 2zeyB1 GLN 123 HG2 0.29 0.02 -0.44 -0.04 2.40 2.23 2zeyB1 GLN 123 HG3 0.23 -0.01 -0.24 -0.04 2.39 2.33 2zeyB1 GLN 123 HE21 0.09 -0.02 -0.13 -0.04 6.97 6.87 2zeyB1 GLN 123 HE22 0.23 -0.01 -0.16 -0.04 7.69 7.72 2zeyB1 LEU 124 H 0.11 0.70 0.35 -0.55 8.37 8.99 2zeyB1 LEU 124 HA 0.13 0.35 1.12 -0.75 4.35 5.20 2zeyB1 LEU 124 HB2 0.11 -0.00 0.07 -0.04 1.64 1.77 2zeyB1 LEU 124 HB3 0.11 -0.01 0.24 -0.04 1.64 1.94 2zeyB1 LEU 124 HG 0.37 -0.06 -0.09 -0.04 1.64 1.81 2zeyB1 LEU 124 HD13 0.22 0.02 -0.15 -0.04 0.93 0.97 2zeyB1 LEU 124 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.91 2zeyB1 ALA 125 H 0.18 0.66 0.33 -0.55 8.40 9.01 2zeyB1 ALA 125 HA 0.38 0.22 1.09 -0.75 4.34 5.27 2zeyB1 ALA 125 HB3 0.37 -0.02 -0.07 -0.04 1.41 1.65 2zeyB1 LEU 126 H 0.20 0.92 0.41 -0.55 8.37 9.34 2zeyB1 LEU 126 HA 0.13 0.20 0.95 -0.75 4.35 4.87 2zeyB1 LEU 126 HB2 0.09 -0.10 0.20 -0.04 1.64 1.78 2zeyB1 LEU 126 HB3 0.35 0.01 0.03 -0.04 1.64 1.99 2zeyB1 LEU 126 HG 0.22 0.01 -0.12 -0.04 1.64 1.71 2zeyB1 LEU 126 HD13 -0.38 0.00 -0.10 -0.04 0.93 0.41 2zeyB1 LEU 126 HD23 0.23 0.02 -0.13 -0.04 0.89 0.98 2zeyB1 TRP 127 H 0.07 0.89 0.21 -0.55 7.97 8.60 2zeyB1 TRP 127 HA 0.22 0.17 1.07 -0.75 4.62 5.33 2zeyB1 TRP 127 HB2 0.23 -0.01 -0.24 -0.04 3.23 3.17 2zeyB1 TRP 127 HB3 0.07 0.01 0.05 -0.04 3.23 3.31 2zeyB1 TRP 127 HD1 0.06 -0.04 -0.09 -0.04 7.22 7.11 2zeyB1 TRP 127 HE1 0.07 -0.00 -0.10 -0.04 10.20 10.13 2zeyB1 TRP 127 HE3 0.39 -0.00 -0.22 -0.04 7.59 7.72 2zeyB1 TRP 127 HZ2 0.07 0.02 -0.14 -0.04 7.44 7.35 2zeyB1 TRP 127 HZ3 0.30 -0.08 -0.20 -0.04 7.13 7.11 2zeyB1 TRP 127 HH2 0.11 0.09 -0.27 -0.04 7.19 7.07 2zeyB1 LYS 128 H -0.31 0.63 0.26 -0.55 8.42 8.45 2zeyB1 LYS 128 HA 0.05 0.03 0.93 -0.75 4.32 4.57 2zeyB1 LYS 128 HB2 -0.08 -0.07 0.12 -0.04 1.87 1.80 2zeyB1 LYS 128 HB3 -0.25 0.20 0.35 -0.04 1.79 2.05 2zeyB1 LYS 128 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2zeyB1 LYS 128 HG3 -0.05 -0.08 -0.00 -0.04 1.46 1.29 2zeyB1 LYS 128 HD2 -0.03 0.03 -0.11 -0.04 1.69 1.54 2zeyB1 LYS 128 HD3 -0.22 -0.06 -0.03 -0.04 1.68 1.32 2zeyB1 LYS 128 HE2 -0.10 0.22 -0.32 -0.04 2.99 2.75 2zeyB1 LYS 128 HE3 -0.17 -0.08 0.04 -0.04 2.99 2.74 2zeyB1 GLY 129 H -0.31 0.30 0.13 -0.55 8.43 8.00 2zeyB1 GLY 129 HA2 -0.37 0.03 0.46 -0.51 4.01 3.62 2zeyB1 GLY 129 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 2zeyB1 ASP 130 H 0.01 0.34 -0.04 -0.55 8.40 8.16 2zeyB1 ASP 130 HA -0.02 -0.14 0.46 -0.75 4.63 4.18 2zeyB1 ASP 130 HB2 -0.01 0.04 -0.13 -0.04 2.71 2.58 2zeyB1 ASP 130 HB3 0.13 0.17 -0.07 -0.04 2.70 2.88 2zeyB1 THR 131 H -0.03 -0.04 0.19 -0.55 8.28 7.85 2zeyB1 THR 131 HA -0.03 0.29 0.70 -0.75 4.39 4.59 2zeyB1 THR 131 HB -0.01 0.06 0.12 -0.04 4.32 4.45 2zeyB1 THR 131 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2zeyB1 SER 132 H -0.06 -0.14 -0.00 -0.55 8.46 7.71 2zeyB1 SER 132 HA -0.04 0.23 0.66 -0.75 4.49 4.59 2zeyB1 SER 132 HB2 -0.07 0.03 0.16 -0.04 3.95 4.04 2zeyB1 SER 132 HB3 -0.07 0.00 0.13 -0.04 3.93 3.95 2zeyB1 LYS 133 H -0.04 0.15 0.09 -0.55 8.42 8.06 2zeyB1 LYS 133 HA -0.03 0.14 0.30 -0.75 4.32 3.97 2zeyB1 LYS 133 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 2zeyB1 LYS 133 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 2zeyB1 LYS 133 HG2 -0.02 0.08 -0.07 -0.04 1.46 1.41 2zeyB1 LYS 133 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.34 2zeyB1 LYS 133 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 2zeyB1 LYS 133 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2zeyB1 LYS 133 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2zeyB1 LYS 133 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.95 2zeyB1 ALA 134 H -0.05 -0.06 -0.60 -0.55 8.40 7.15 2zeyB1 ALA 134 HA -0.04 -0.00 0.34 -0.75 4.34 3.89 2zeyB1 ALA 134 HB3 -0.03 0.00 -0.13 -0.04 1.41 1.20 2zeyB1 ASN 135 H -0.10 0.06 0.20 -0.55 8.53 8.14 2zeyB1 ASN 135 HA -0.12 0.23 0.78 -0.75 4.76 4.89 2zeyB1 ASN 135 HB2 -0.23 -0.07 0.07 -0.04 2.88 2.61 2zeyB1 ASN 135 HB3 -0.13 0.08 -0.03 -0.04 2.79 2.67 2zeyB1 ASN 135 HD21 -0.02 0.03 0.01 -0.04 7.03 7.02 2zeyB1 ASN 135 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.67 2zeyB1 LEU 136 H -0.31 0.71 0.29 -0.55 8.37 8.52 2zeyB1 LEU 136 HA -0.92 0.16 1.02 -0.75 4.35 3.86 2zeyB1 LEU 136 HB2 -0.85 -0.00 -0.08 -0.04 1.64 0.67 2zeyB1 LEU 136 HB3 -0.57 -0.00 0.14 -0.04 1.64 1.17 2zeyB1 LEU 136 HG -1.16 -0.09 -0.10 -0.04 1.64 0.24 2zeyB1 LEU 136 HD13 -1.44 -0.01 -0.47 -0.04 0.93 -1.03 2zeyB1 LEU 136 HD23 -1.42 0.03 -0.16 -0.04 0.89 -0.70 2zeyB1 TYR 137 H -0.73 0.79 0.34 -0.55 8.29 8.14 2zeyB1 TYR 137 HA -0.33 0.33 1.07 -0.75 4.56 4.88 2zeyB1 TYR 137 HB2 -0.74 -0.02 0.07 -0.04 3.06 2.33 2zeyB1 TYR 137 HB3 -0.05 0.09 0.03 -0.04 2.98 3.01 2zeyB1 TYR 137 HD2 -0.35 0.06 -0.24 -0.04 7.15 6.58 2zeyB1 TYR 137 HE2 -0.13 -0.03 -0.17 -0.04 6.85 6.47 2zeyB1 VAL 138 H -0.16 0.62 0.36 -0.55 8.24 8.51 2zeyB1 VAL 138 HA 0.12 0.28 0.81 -0.75 4.13 4.58 2zeyB1 VAL 138 HB -0.61 -0.00 -0.07 -0.04 2.12 1.40 2zeyB1 VAL 138 HG13 -0.38 -0.01 -0.08 -0.04 0.97 0.46 2zeyB1 VAL 138 HG23 0.17 0.02 -0.04 -0.04 0.95 1.06 2zeyB1 ASP 139 H 0.31 0.67 0.33 -0.55 8.40 9.17 2zeyB1 ASP 139 HA 0.37 0.07 0.70 -0.75 4.63 5.01 2zeyB1 ASP 139 HB2 0.11 0.18 -0.19 -0.04 2.71 2.77 2zeyB1 ASP 139 HB3 -0.06 -0.03 -0.00 -0.04 2.70 2.57 2zeyB1 ASP 140 H 0.14 0.13 0.30 -0.55 8.40 8.43 2zeyB1 ASP 140 HA -0.04 0.04 0.29 -0.75 4.63 4.16 2zeyB1 ASP 140 HB2 0.43 0.03 -0.27 -0.04 2.71 2.86 2zeyB1 ASP 140 HB3 0.34 0.02 0.08 -0.04 2.70 3.11 2zeyB1 VAL 141 H 0.04 0.43 0.14 -0.55 8.24 8.30 2zeyB1 VAL 141 HA 0.21 0.25 0.86 -0.75 4.13 4.70 2zeyB1 VAL 141 HB 0.24 -0.04 0.07 -0.04 2.12 2.35 2zeyB1 VAL 141 HG13 0.27 -0.00 -0.08 -0.04 0.97 1.12 2zeyB1 VAL 141 HG23 0.20 -0.01 -0.08 -0.04 0.95 1.02 2zeyB1 TYR 142 H 0.33 0.88 0.44 -0.55 8.29 9.39 2zeyB1 TYR 142 HA 0.15 0.12 0.98 -0.75 4.56 5.06 2zeyB1 TYR 142 HB2 0.22 -0.07 0.07 -0.04 3.06 3.23 2zeyB1 TYR 142 HB3 0.16 -0.02 -0.10 -0.04 2.98 2.98 2zeyB1 TYR 142 HD2 0.27 -0.00 -0.14 -0.04 7.15 7.23 2zeyB1 TYR 142 HE2 0.23 0.00 -0.09 -0.04 6.85 6.95 2zeyB1 LEU 143 H 0.21 0.15 0.11 -0.55 8.37 8.30 2zeyB1 LEU 143 HA 0.22 0.47 0.84 -0.75 4.35 5.12 2zeyB1 LEU 143 HB2 0.16 0.05 -0.01 -0.04 1.64 1.80 2zeyB1 LEU 143 HB3 0.10 -0.13 0.11 -0.04 1.64 1.68 2zeyB1 LEU 143 HG 0.01 -0.03 -0.09 -0.04 1.64 1.48 2zeyB1 LEU 143 HD13 0.12 0.01 -0.11 -0.04 0.93 0.92 2zeyB1 LEU 143 HD23 0.08 0.00 -0.09 -0.04 0.89 0.84 2zeyB1 VAL 144 H 0.19 0.50 0.25 -0.55 8.24 8.63 2zeyB1 VAL 144 HA 0.18 0.23 1.08 -0.75 4.13 4.86 2zeyB1 VAL 144 HB 0.12 0.32 0.04 -0.04 2.12 2.56 2zeyB1 VAL 144 HG13 0.19 -0.03 -0.26 -0.04 0.97 0.82 2zeyB1 VAL 144 HG23 0.05 0.03 -0.24 -0.04 0.95 0.75 2zeyB1 GLU 145 H 0.14 0.19 0.20 -0.55 8.60 8.58 2zeyB1 GLU 145 HA -0.37 0.18 0.79 -0.75 4.29 4.14 2zeyB1 GLU 145 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.13 2zeyB1 GLU 145 HB3 -0.02 -0.04 0.18 -0.04 1.99 2.07 2zeyB1 GLU 145 HG2 -0.17 0.04 -0.18 -0.04 2.34 1.98 2zeyB1 GLU 145 HG3 -0.48 0.08 0.05 -0.04 2.34 1.94 2zeyB1 VAL 146 H -0.23 0.53 0.22 -0.55 8.24 8.21 2zeyB1 VAL 146 HA -0.06 0.26 0.78 -0.75 4.13 4.35 2zeyB1 VAL 146 HB -0.06 -0.01 0.01 -0.04 2.12 2.03 2zeyB1 VAL 146 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 2zeyB1 VAL 146 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.70