============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 27 1.000 -17.431 -27.725 -12.558 -99.200 -91.000 HIS 32 0.900 -13.657 -31.918 -12.784 -99.200 -91.000 TRP 36 1.040 -7.996 -21.289 -4.740 -99.200 -91.000 TRP6 36 1.020 -9.630 -19.676 -5.178 -99.200 -91.000 TRP 47 1.040 -0.489 -24.381 -8.914 -99.200 -91.000 TRP6 47 1.020 1.007 -25.323 -7.387 -99.200 -91.000 TYR 57 0.840 -1.844 -37.255 -3.445 -99.200 -91.000 TYR 60 0.840 -1.224 -25.304 0.185 -99.200 -91.000 PHE 68 1.000 -1.571 -17.110 -0.132 -99.200 -91.000 PHE 78 1.000 -20.221 -23.029 -1.886 -99.200 -91.000 TYR 80 0.840 -14.871 -22.354 1.684 -99.200 -91.000 HIS 84 0.900 -4.440 -16.955 7.528 -99.200 -91.000 TYR 94 0.840 -4.706 -14.065 -5.315 -99.200 -91.000 TYR 95 0.840 -7.627 -15.098 -13.170 -99.200 -91.000 PHE 110 1.000 -4.622 -25.406 -13.926 -99.200 -91.000 TRP 113 1.040 -8.615 -21.261 -16.706 -99.200 -91.000 TRP6 113 1.020 -6.617 -20.575 -15.699 -99.200 -91.000 PHE 132 1.000 -6.328 16.691 14.767 -99.200 -91.000 TYR 142 0.840 -5.517 4.171 16.916 -99.200 -91.000 PHE 143 1.000 -5.406 -1.689 10.537 -99.200 -91.000 TRP 151 1.040 -4.411 12.699 29.918 -99.200 -91.000 TRP6 151 1.020 -4.743 14.748 28.805 -99.200 -91.000 HIS 160 0.900 -13.964 8.649 32.857 -99.200 -91.000 PHE 162 1.000 -14.957 8.300 26.353 -99.200 -91.000 TYR 172 0.840 -8.920 -0.140 14.718 -99.200 -91.000 TYR 190 0.840 -4.235 20.121 33.200 -99.200 -91.000 HIS 196 0.900 -0.421 2.697 16.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlwM1 GLU 1 HA 0.02 -0.07 0.09 -0.75 4.29 3.57 1zlwM1 GLU 1 HB2 -0.00 -0.07 0.12 -0.04 2.09 2.09 1zlwM1 GLU 1 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1zlwM1 GLU 1 HG2 -0.02 0.04 0.06 -0.04 2.34 2.39 1zlwM1 GLU 1 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1zlwM1 VAL 2 H -0.01 0.01 0.05 -0.55 8.24 7.74 1zlwM1 VAL 2 HA 0.09 0.19 0.49 -0.75 4.13 4.15 1zlwM1 VAL 2 HB -0.11 -0.02 0.10 -0.04 2.12 2.05 1zlwM1 VAL 2 HG13 -0.43 -0.02 -0.24 -0.04 0.97 0.25 1zlwM1 VAL 2 HG23 -0.17 -0.01 0.03 -0.04 0.95 0.76 1zlwM1 GLN 3 H 0.17 0.39 0.35 -0.55 8.47 8.84 1zlwM1 GLN 3 HA 0.06 0.16 0.80 -0.75 4.36 4.63 1zlwM1 GLN 3 HB2 0.06 -0.06 0.06 -0.04 2.15 2.17 1zlwM1 GLN 3 HB3 0.06 -0.01 -0.06 -0.04 2.02 1.96 1zlwM1 GLN 3 HG2 0.05 -0.05 0.03 -0.04 2.40 2.38 1zlwM1 GLN 3 HG3 0.04 0.25 -0.44 -0.04 2.39 2.20 1zlwM1 GLN 3 HE21 0.02 -0.11 -0.03 -0.04 6.97 6.81 1zlwM1 GLN 3 HE22 0.03 0.07 -0.10 -0.04 7.69 7.65 1zlwM1 LEU 4 H 0.08 0.30 0.15 -0.55 8.37 8.34 1zlwM1 LEU 4 HA 0.05 0.32 0.99 -0.75 4.35 4.96 1zlwM1 LEU 4 HB2 0.05 -0.02 -0.20 -0.04 1.64 1.43 1zlwM1 LEU 4 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 1zlwM1 LEU 4 HG 0.17 0.07 -0.23 -0.04 1.64 1.61 1zlwM1 LEU 4 HD13 0.01 -0.04 -0.50 -0.04 0.93 0.36 1zlwM1 LEU 4 HD23 -0.10 0.01 -0.36 -0.04 0.89 0.40 1zlwM1 VAL 5 H 0.03 0.56 0.40 -0.55 8.24 8.68 1zlwM1 VAL 5 HA 0.08 0.14 0.93 -0.75 4.13 4.53 1zlwM1 VAL 5 HB 0.06 -0.06 -0.01 -0.04 2.12 2.07 1zlwM1 VAL 5 HG13 0.06 0.04 0.08 -0.04 0.97 1.10 1zlwM1 VAL 5 HG23 0.05 0.03 -0.32 -0.04 0.95 0.67 1zlwM1 GLU 6 H 0.09 0.23 0.24 -0.55 8.60 8.62 1zlwM1 GLU 6 HA 0.16 0.35 1.20 -0.75 4.29 5.25 1zlwM1 GLU 6 HB2 0.14 -0.05 0.07 -0.04 2.09 2.21 1zlwM1 GLU 6 HB3 0.23 0.08 0.08 -0.04 1.99 2.34 1zlwM1 GLU 6 HG2 0.41 0.08 -0.03 -0.04 2.34 2.76 1zlwM1 GLU 6 HG3 0.15 0.08 -0.10 -0.04 2.34 2.43 1zlwM1 SER 7 H 0.10 0.44 0.32 -0.55 8.46 8.77 1zlwM1 SER 7 HA 0.03 0.20 0.83 -0.75 4.49 4.80 1zlwM1 SER 7 HB2 0.00 0.00 -0.05 -0.04 3.95 3.86 1zlwM1 SER 7 HB3 0.01 -0.00 0.15 -0.04 3.93 4.05 1zlwM1 GLY 8 H -0.01 0.18 0.16 -0.55 8.43 8.21 1zlwM1 GLY 8 HA2 -0.05 0.04 0.37 -0.51 4.01 3.86 1zlwM1 GLY 8 HA3 -0.07 0.26 0.78 -0.51 4.01 4.47 1zlwM1 GLY 9 H -0.04 -0.02 -0.18 -0.55 8.43 7.64 1zlwM1 GLY 9 HA2 -0.11 0.00 0.32 -0.51 4.01 3.71 1zlwM1 GLY 9 HA3 -0.05 0.03 0.24 -0.51 4.01 3.73 1zlwM1 GLY 10 H -0.08 0.22 0.31 -0.55 8.43 8.34 1zlwM1 GLY 10 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 1zlwM1 GLY 10 HA3 -0.06 0.10 0.50 -0.51 4.01 4.04 1zlwM1 LEU 11 H -0.05 0.15 0.17 -0.55 8.37 8.09 1zlwM1 LEU 11 HA -0.05 0.24 0.93 -0.75 4.35 4.72 1zlwM1 LEU 11 HB2 -0.06 -0.04 0.16 -0.04 1.64 1.66 1zlwM1 LEU 11 HB3 -0.07 0.04 -0.05 -0.04 1.64 1.52 1zlwM1 LEU 11 HG -0.04 0.02 0.01 -0.04 1.64 1.60 1zlwM1 LEU 11 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1zlwM1 LEU 11 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 1zlwM1 VAL 12 H -0.05 0.79 0.36 -0.55 8.24 8.79 1zlwM1 VAL 12 HA -0.08 0.20 0.56 -0.75 4.13 4.06 1zlwM1 VAL 12 HB -0.05 -0.04 -0.20 -0.04 2.12 1.79 1zlwM1 VAL 12 HG13 -0.04 0.00 0.05 -0.04 0.97 0.94 1zlwM1 VAL 12 HG23 -0.09 0.04 -0.45 -0.04 0.95 0.41 1zlwM1 LYS 13 H -0.06 0.15 0.14 -0.55 8.42 8.10 1zlwM1 LYS 13 HA -0.05 0.13 0.71 -0.75 4.32 4.35 1zlwM1 LYS 13 HB2 -0.06 -0.07 0.13 -0.04 1.87 1.83 1zlwM1 LYS 13 HB3 -0.05 0.32 0.18 -0.04 1.79 2.20 1zlwM1 LYS 13 HG2 -0.19 -0.01 -0.09 -0.04 1.46 1.13 1zlwM1 LYS 13 HG3 -0.26 -0.13 -0.09 -0.04 1.46 0.93 1zlwM1 LYS 13 HD2 -1.31 -0.00 -0.01 -0.04 1.69 0.33 1zlwM1 LYS 13 HD3 -0.48 0.06 -0.08 -0.04 1.68 1.15 1zlwM1 LYS 13 HE2 -0.45 -0.09 -0.05 -0.04 2.99 2.36 1zlwM1 LYS 13 HE3 -1.21 0.08 0.02 -0.04 2.99 1.84 1zlwM1 ALA 14 H 0.01 0.50 0.02 -0.55 8.40 8.38 1zlwM1 ALA 14 HA 0.02 0.05 0.25 -0.75 4.34 3.91 1zlwM1 ALA 14 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1zlwM1 GLY 15 H 0.04 0.72 0.16 -0.55 8.43 8.80 1zlwM1 GLY 15 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 1zlwM1 GLY 15 HA3 0.06 0.16 0.82 -0.51 4.01 4.53 1zlwM1 GLY 16 H 0.03 0.47 -0.10 -0.55 8.43 8.29 1zlwM1 GLY 16 HA2 0.05 0.05 0.23 -0.51 4.01 3.83 1zlwM1 GLY 16 HA3 0.02 0.08 0.34 -0.51 4.01 3.93 1zlwM1 SER 17 H -0.02 0.20 0.24 -0.55 8.46 8.33 1zlwM1 SER 17 HA -0.19 0.23 0.73 -0.75 4.49 4.50 1zlwM1 SER 17 HB2 -0.09 -0.07 0.04 -0.04 3.95 3.79 1zlwM1 SER 17 HB3 -0.46 0.19 0.24 -0.04 3.93 3.86 1zlwM1 LEU 18 H -0.35 0.50 0.31 -0.55 8.37 8.28 1zlwM1 LEU 18 HA -0.17 0.12 0.71 -0.75 4.35 4.26 1zlwM1 LEU 18 HB2 -0.18 0.02 -0.27 -0.04 1.64 1.17 1zlwM1 LEU 18 HB3 -0.30 -0.05 -0.11 -0.04 1.64 1.14 1zlwM1 LEU 18 HG -0.22 -0.00 -0.22 -0.04 1.64 1.16 1zlwM1 LEU 18 HD13 -0.12 0.08 0.03 -0.04 0.93 0.89 1zlwM1 LEU 18 HD23 -0.20 -0.02 -0.17 -0.04 0.89 0.47 1zlwM1 ILE 19 H -0.17 0.25 0.16 -0.55 8.25 7.93 1zlwM1 ILE 19 HA -0.30 0.34 1.20 -0.75 4.18 4.68 1zlwM1 ILE 19 HB -0.11 -0.04 0.07 -0.04 1.89 1.78 1zlwM1 ILE 19 HG12 -0.17 -0.04 -0.01 -0.04 1.49 1.23 1zlwM1 ILE 19 HG13 -0.27 0.05 -0.52 -0.04 1.21 0.43 1zlwM1 ILE 19 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.63 1zlwM1 ILE 19 HD13 -0.10 -0.00 -0.10 -0.04 0.88 0.64 1zlwM1 LEU 20 H -0.33 0.55 0.35 -0.55 8.37 8.39 1zlwM1 LEU 20 HA -0.11 0.29 1.01 -0.75 4.35 4.78 1zlwM1 LEU 20 HB2 -0.73 -0.08 0.05 -0.04 1.64 0.84 1zlwM1 LEU 20 HB3 -0.16 0.07 0.15 -0.04 1.64 1.66 1zlwM1 LEU 20 HG -0.52 0.02 -0.15 -0.04 1.64 0.95 1zlwM1 LEU 20 HD13 -0.63 -0.01 -0.12 -0.04 0.93 0.12 1zlwM1 LEU 20 HD23 -0.24 -0.01 -0.35 -0.04 0.89 0.25 1zlwM1 SER 21 H 0.06 0.43 0.41 -0.55 8.46 8.81 1zlwM1 SER 21 HA 0.02 0.26 0.95 -0.75 4.49 4.97 1zlwM1 SER 21 HB2 -0.38 -0.04 0.08 -0.04 3.95 3.58 1zlwM1 SER 21 HB3 -0.04 0.02 -0.09 -0.04 3.93 3.77 1zlwM1 CYS 22 H -0.01 0.23 0.34 -0.55 8.50 8.52 1zlwM1 CYS 22 HA 0.10 0.35 1.08 -0.75 4.58 5.36 1zlwM1 CYS 22 HB2 0.05 0.03 -0.11 -0.04 2.97 2.90 1zlwM1 CYS 22 HB3 -0.05 0.01 0.07 -0.04 2.97 2.96 1zlwM1 GLY 23 H 0.05 0.51 0.45 -0.55 8.43 8.89 1zlwM1 GLY 23 HA2 -0.07 0.34 1.03 -0.51 4.01 4.80 1zlwM1 GLY 23 HA3 0.08 0.01 0.38 -0.51 4.01 3.97 1zlwM1 VAL 24 H -0.23 0.26 0.30 -0.55 8.24 8.02 1zlwM1 VAL 24 HA -0.05 0.29 1.29 -0.75 4.13 4.91 1zlwM1 VAL 24 HB -0.55 0.03 0.08 -0.04 2.12 1.63 1zlwM1 VAL 24 HG13 -0.36 -0.02 -0.25 -0.04 0.97 0.30 1zlwM1 VAL 24 HG23 -0.47 0.01 0.02 -0.04 0.95 0.47 1zlwM1 SER 25 H 0.07 0.73 0.42 -0.55 8.46 9.13 1zlwM1 SER 25 HA -0.04 0.09 0.62 -0.75 4.49 4.40 1zlwM1 SER 25 HB2 0.05 0.04 0.13 -0.04 3.95 4.13 1zlwM1 SER 25 HB3 0.03 0.03 0.03 -0.04 3.93 3.97 1zlwM1 ASN 26 H 0.00 0.16 0.10 -0.55 8.53 8.25 1zlwM1 ASN 26 HA 0.04 0.01 0.28 -0.75 4.76 4.33 1zlwM1 ASN 26 HB2 0.09 0.15 -0.40 -0.04 2.88 2.68 1zlwM1 ASN 26 HB3 0.05 -0.04 0.06 -0.04 2.79 2.82 1zlwM1 ASN 26 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.90 1zlwM1 ASN 26 HD22 0.05 0.57 -0.31 -0.04 7.74 8.00 1zlwM1 PHE 27 H -0.01 0.18 -0.45 -0.55 8.34 7.51 1zlwM1 PHE 27 HA -0.02 0.05 0.11 -0.75 4.62 4.00 1zlwM1 PHE 27 HB2 -0.02 -0.04 0.13 -0.04 3.15 3.18 1zlwM1 PHE 27 HB3 -0.04 0.17 0.00 -0.04 3.06 3.16 1zlwM1 PHE 27 HD2 -0.10 0.18 -0.20 -0.04 7.28 7.12 1zlwM1 PHE 27 HE2 -0.31 0.05 -0.22 -0.04 7.38 6.85 1zlwM1 PHE 27 HZ -0.24 -0.02 -0.24 -0.04 7.32 6.78 1zlwM1 ARG 28 H 0.16 0.20 0.09 -0.55 8.46 8.36 1zlwM1 ARG 28 HA -0.26 0.20 0.92 -0.75 4.34 4.46 1zlwM1 ARG 28 HB2 0.04 0.00 0.09 -0.04 1.90 1.99 1zlwM1 ARG 28 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.72 1zlwM1 ARG 28 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 1zlwM1 ARG 28 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.63 1zlwM1 ARG 28 HD2 -0.13 0.11 -0.44 -0.04 3.22 2.72 1zlwM1 ARG 28 HD3 -0.05 0.03 -0.13 -0.04 3.22 3.02 1zlwM1 ILE 29 H -0.25 0.19 0.14 -0.55 8.25 7.79 1zlwM1 ILE 29 HA 0.02 0.14 0.15 -0.75 4.18 3.74 1zlwM1 ILE 29 HB -0.06 0.06 -0.03 -0.04 1.89 1.82 1zlwM1 ILE 29 HG12 -0.15 -0.03 0.13 -0.04 1.49 1.40 1zlwM1 ILE 29 HG13 -0.05 -0.03 -0.09 -0.04 1.21 1.01 1zlwM1 ILE 29 HG23 -0.37 0.03 -0.13 -0.04 0.93 0.41 1zlwM1 ILE 29 HD13 -0.06 0.01 -0.23 -0.04 0.88 0.56 1zlwM1 SER 30 H 0.00 0.07 -0.21 -0.55 8.46 7.78 1zlwM1 SER 30 HA 0.03 0.02 0.07 -0.75 4.49 3.86 1zlwM1 SER 30 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 1zlwM1 SER 30 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 1zlwM1 ALA 31 H 0.10 0.14 -0.28 -0.55 8.40 7.82 1zlwM1 ALA 31 HA -0.05 0.04 0.53 -0.75 4.34 4.11 1zlwM1 ALA 31 HB3 -0.16 0.01 0.08 -0.04 1.41 1.30 1zlwM1 HIS 32 H 0.15 0.64 -0.18 -0.55 8.41 8.48 1zlwM1 HIS 32 HA 0.00 0.17 1.02 -0.75 4.63 5.07 1zlwM1 HIS 32 HB2 0.05 0.00 -0.02 -0.04 3.26 3.25 1zlwM1 HIS 32 HB3 -0.02 0.10 -0.03 -0.04 3.20 3.21 1zlwM1 HIS 32 HD2 0.14 0.03 -0.08 -0.04 6.97 7.02 1zlwM1 HIS 32 HE1 -0.07 -0.03 -0.08 -0.04 7.75 7.52 1zlwM1 THR 33 H 0.05 0.14 0.22 -0.55 8.28 8.15 1zlwM1 THR 33 HA 0.04 0.20 0.82 -0.75 4.39 4.70 1zlwM1 THR 33 HB 0.01 -0.04 0.17 -0.04 4.32 4.43 1zlwM1 THR 33 HG23 0.03 0.00 -0.26 -0.04 1.22 0.96 1zlwM1 MET 34 H -0.01 0.38 0.30 -0.55 8.47 8.60 1zlwM1 MET 34 HA -0.20 0.19 0.96 -0.75 4.52 4.71 1zlwM1 MET 34 HB2 -0.08 -0.03 0.06 -0.04 2.15 2.06 1zlwM1 MET 34 HB3 -0.24 0.01 0.04 -0.04 2.03 1.80 1zlwM1 MET 34 HG2 -0.02 0.15 -0.17 -0.04 2.63 2.54 1zlwM1 MET 34 HG3 -0.08 -0.06 -0.11 -0.04 2.56 2.27 1zlwM1 MET 34 HE3 -0.09 -0.01 -0.21 -0.04 2.10 1.74 1zlwM1 ASN 35 H -0.43 0.53 0.34 -0.55 8.53 8.42 1zlwM1 ASN 35 HA -0.04 0.21 1.04 -0.75 4.76 5.21 1zlwM1 ASN 35 HB2 -0.53 -0.06 -0.09 -0.04 2.88 2.16 1zlwM1 ASN 35 HB3 0.19 0.06 0.10 -0.04 2.79 3.10 1zlwM1 ASN 35 HD21 -0.32 0.02 -0.35 -0.04 7.03 6.34 1zlwM1 ASN 35 HD22 -0.61 0.17 -0.25 -0.04 7.74 7.01 1zlwM1 TRP 36 H 0.17 0.81 0.42 -0.55 7.97 8.83 1zlwM1 TRP 36 HA 0.07 0.37 1.07 -0.75 4.62 5.38 1zlwM1 TRP 36 HB2 0.03 -0.12 0.15 -0.04 3.23 3.25 1zlwM1 TRP 36 HB3 0.15 0.03 -0.02 -0.04 3.23 3.36 1zlwM1 TRP 36 HD1 0.04 -0.04 -0.22 -0.04 7.22 6.96 1zlwM1 TRP 36 HE1 0.04 0.17 -0.39 -0.04 10.20 9.99 1zlwM1 TRP 36 HE3 0.17 0.09 -0.33 -0.04 7.59 7.48 1zlwM1 TRP 36 HZ2 -0.01 0.16 -0.48 -0.04 7.44 7.07 1zlwM1 TRP 36 HZ3 0.08 -0.03 -0.31 -0.04 7.13 6.83 1zlwM1 TRP 36 HH2 0.00 0.15 -0.30 -0.04 7.19 6.99 1zlwM1 VAL 37 H 0.38 0.69 0.33 -0.55 8.24 9.09 1zlwM1 VAL 37 HA 0.27 0.18 0.92 -0.75 4.13 4.75 1zlwM1 VAL 37 HB 0.53 0.01 -0.00 -0.04 2.12 2.62 1zlwM1 VAL 37 HG13 0.48 0.00 -0.25 -0.04 0.97 1.16 1zlwM1 VAL 37 HG23 0.42 -0.03 -0.23 -0.04 0.95 1.06 1zlwM1 ARG 38 H 0.13 0.60 0.32 -0.55 8.46 8.95 1zlwM1 ARG 38 HA 0.04 0.39 1.29 -0.75 4.34 5.30 1zlwM1 ARG 38 HB2 -0.51 0.06 -0.14 -0.04 1.90 1.27 1zlwM1 ARG 38 HB3 -1.08 -0.06 -0.14 -0.04 1.80 0.48 1zlwM1 ARG 38 HG2 -0.08 0.02 0.05 -0.04 1.67 1.62 1zlwM1 ARG 38 HG3 -0.11 -0.03 -0.18 -0.04 1.67 1.31 1zlwM1 ARG 38 HD2 -0.46 0.13 -0.19 -0.04 3.22 2.65 1zlwM1 ARG 38 HD3 -0.17 -0.07 -0.15 -0.04 3.22 2.79 1zlwM1 ARG 39 H 0.10 0.72 0.33 -0.55 8.46 9.06 1zlwM1 ARG 39 HA 0.13 0.20 0.93 -0.75 4.34 4.84 1zlwM1 ARG 39 HB2 0.36 -0.03 0.00 -0.04 1.90 2.19 1zlwM1 ARG 39 HB3 0.24 -0.08 0.17 -0.04 1.80 2.08 1zlwM1 ARG 39 HG2 0.09 -0.05 -0.29 -0.04 1.67 1.37 1zlwM1 ARG 39 HG3 0.08 0.21 -0.17 -0.04 1.67 1.76 1zlwM1 ARG 39 HD2 0.13 -0.06 -0.04 -0.04 3.22 3.21 1zlwM1 ARG 39 HD3 0.11 -0.06 -0.05 -0.04 3.22 3.17 1zlwM1 VAL 40 H 0.05 0.53 0.15 -0.55 8.24 8.42 1zlwM1 VAL 40 HA 0.02 0.26 0.64 -0.75 4.13 4.29 1zlwM1 VAL 40 HB 0.02 0.03 0.05 -0.04 2.12 2.19 1zlwM1 VAL 40 HG13 0.01 0.04 -0.10 -0.04 0.97 0.87 1zlwM1 VAL 40 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.83 1zlwM1 PRO 41 HA 0.03 0.07 0.17 -0.51 4.44 4.20 1zlwM1 PRO 41 HB2 0.02 0.01 -0.01 -0.04 2.28 2.27 1zlwM1 PRO 41 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1zlwM1 PRO 41 HG2 0.02 -0.06 0.06 -0.04 2.03 2.01 1zlwM1 PRO 41 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 1zlwM1 PRO 41 HD2 0.03 0.14 0.24 -0.04 3.68 4.04 1zlwM1 PRO 41 HD3 0.03 0.27 0.16 -0.04 3.65 4.07 1zlwM1 GLY 42 H 0.02 0.07 -0.39 -0.55 8.43 7.58 1zlwM1 GLY 42 HA2 0.02 0.10 0.53 -0.51 4.01 4.14 1zlwM1 GLY 42 HA3 0.02 -0.04 0.31 -0.51 4.01 3.79 1zlwM1 GLY 43 H 0.03 0.70 -0.26 -0.55 8.43 8.35 1zlwM1 GLY 43 HA2 0.02 0.01 0.26 -0.51 4.01 3.80 1zlwM1 GLY 43 HA3 0.01 0.09 0.51 -0.51 4.01 4.10 1zlwM1 GLY 44 H 0.02 0.08 -0.26 -0.55 8.43 7.73 1zlwM1 GLY 44 HA2 0.02 0.07 0.38 -0.51 4.01 3.96 1zlwM1 GLY 44 HA3 0.03 0.02 0.31 -0.51 4.01 3.85 1zlwM1 LEU 45 H 0.04 0.10 0.21 -0.55 8.37 8.17 1zlwM1 LEU 45 HA 0.10 0.32 1.01 -0.75 4.35 5.03 1zlwM1 LEU 45 HB2 0.08 -0.06 0.05 -0.04 1.64 1.67 1zlwM1 LEU 45 HB3 0.18 -0.04 -0.04 -0.04 1.64 1.70 1zlwM1 LEU 45 HG 0.00 0.02 -0.07 -0.04 1.64 1.56 1zlwM1 LEU 45 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 1zlwM1 LEU 45 HD23 0.09 0.01 -0.16 -0.04 0.89 0.80 1zlwM1 GLU 46 H 0.17 0.52 0.27 -0.55 8.60 9.02 1zlwM1 GLU 46 HA 0.16 0.08 0.94 -0.75 4.29 4.72 1zlwM1 GLU 46 HB2 0.06 0.07 0.07 -0.04 2.09 2.24 1zlwM1 GLU 46 HB3 0.07 0.06 -0.10 -0.04 1.99 1.98 1zlwM1 GLU 46 HG2 0.08 -0.02 -0.01 -0.04 2.34 2.35 1zlwM1 GLU 46 HG3 0.06 0.02 -0.41 -0.04 2.34 1.98 1zlwM1 TRP 47 H 0.37 0.13 0.14 -0.55 7.97 8.06 1zlwM1 TRP 47 HA 0.19 0.09 0.73 -0.75 4.62 4.88 1zlwM1 TRP 47 HB2 0.11 0.01 0.09 -0.04 3.23 3.40 1zlwM1 TRP 47 HB3 0.08 -0.02 0.10 -0.04 3.23 3.35 1zlwM1 TRP 47 HD1 0.26 0.03 -0.04 -0.04 7.22 7.42 1zlwM1 TRP 47 HE1 0.11 0.05 -0.36 -0.04 10.20 9.96 1zlwM1 TRP 47 HE3 0.07 -0.02 -0.16 -0.04 7.59 7.44 1zlwM1 TRP 47 HZ2 0.02 -0.01 -0.27 -0.04 7.44 7.13 1zlwM1 TRP 47 HZ3 0.06 0.04 -0.41 -0.04 7.13 6.79 1zlwM1 TRP 47 HH2 0.04 -0.06 -0.49 -0.04 7.19 6.65 1zlwM1 VAL 48 H -0.47 0.52 0.43 -0.55 8.24 8.16 1zlwM1 VAL 48 HA -0.25 0.09 0.74 -0.75 4.13 3.95 1zlwM1 VAL 48 HB 0.11 0.08 0.01 -0.04 2.12 2.28 1zlwM1 VAL 48 HG13 0.23 -0.00 -0.17 -0.04 0.97 0.98 1zlwM1 VAL 48 HG23 0.05 0.03 -0.20 -0.04 0.95 0.79 1zlwM1 ALA 49 H -0.39 0.43 0.41 -0.55 8.40 8.31 1zlwM1 ALA 49 HA -0.87 0.08 0.55 -0.75 4.34 3.34 1zlwM1 ALA 49 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 1zlwM1 SER 50 H 0.07 0.74 0.38 -0.55 8.46 9.10 1zlwM1 SER 50 HA 0.16 0.27 0.86 -0.75 4.49 5.03 1zlwM1 SER 50 HB2 0.21 0.07 0.04 -0.04 3.95 4.23 1zlwM1 SER 50 HB3 0.73 -0.05 -0.11 -0.04 3.93 4.45 1zlwM1 ILE 51 H 0.07 0.63 0.29 -0.55 8.25 8.68 1zlwM1 ILE 51 HA 0.07 0.25 0.91 -0.75 4.18 4.65 1zlwM1 ILE 51 HB 0.08 0.03 -0.16 -0.04 1.89 1.80 1zlwM1 ILE 51 HG12 0.07 0.09 -0.08 -0.04 1.49 1.53 1zlwM1 ILE 51 HG13 0.08 0.08 0.06 -0.04 1.21 1.39 1zlwM1 ILE 51 HG23 0.07 0.00 -0.04 -0.04 0.93 0.91 1zlwM1 ILE 51 HD13 0.11 0.02 -0.17 -0.04 0.88 0.79 1zlwM1 SER 52 H 0.12 0.69 0.27 -0.55 8.46 9.00 1zlwM1 SER 52 HA 0.08 0.03 0.69 -0.75 4.49 4.55 1zlwM1 SER 52 HB2 0.18 0.01 0.18 -0.04 3.95 4.27 1zlwM1 SER 52 HB3 0.26 0.03 0.18 -0.04 3.93 4.36 1zlwM1 THR 52 H 0.06 0.10 0.05 -0.55 8.28 7.94 1zlwM1 THR 52 HA 0.04 0.15 0.52 -0.75 4.39 4.35 1zlwM1 THR 52 HB 0.02 0.03 0.10 -0.04 4.32 4.42 1zlwM1 THR 52 HG23 0.01 0.06 -0.23 -0.04 1.22 1.03 1zlwM1 SER 53 H 0.02 0.18 0.15 -0.55 8.46 8.27 1zlwM1 SER 53 HA 0.01 0.01 0.32 -0.75 4.49 4.08 1zlwM1 SER 53 HB2 -0.01 0.09 -0.22 -0.04 3.95 3.76 1zlwM1 SER 53 HB3 -0.02 0.04 0.15 -0.04 3.93 4.06 1zlwM1 SER 54 H 0.03 0.52 -0.59 -0.55 8.46 7.87 1zlwM1 SER 54 HA 0.05 0.05 0.20 -0.75 4.49 4.03 1zlwM1 SER 54 HB2 0.02 0.18 0.22 -0.04 3.95 4.34 1zlwM1 SER 54 HB3 0.05 -0.02 0.16 -0.04 3.93 4.07 1zlwM1 THR 55 H -0.03 0.37 -0.33 -0.55 8.28 7.74 1zlwM1 THR 55 HA -0.15 0.11 0.22 -0.75 4.39 3.81 1zlwM1 THR 55 HB -0.18 -0.00 0.02 -0.04 4.32 4.13 1zlwM1 THR 55 HG23 -0.05 -0.04 0.03 -0.04 1.22 1.12 1zlwM1 TYR 56 H 0.05 0.03 -0.07 -0.55 8.29 7.75 1zlwM1 TYR 56 HA 0.05 0.29 0.91 -0.75 4.56 5.05 1zlwM1 TYR 56 HB2 0.04 -0.10 -0.00 -0.04 3.06 2.96 1zlwM1 TYR 56 HB3 0.05 0.04 -0.02 -0.04 2.98 3.01 1zlwM1 TYR 56 HD2 0.03 -0.01 -0.00 -0.04 7.15 7.12 1zlwM1 TYR 56 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1zlwM1 ARG 57 H 0.15 0.26 0.11 -0.55 8.46 8.43 1zlwM1 ARG 57 HA 0.03 0.23 0.94 -0.75 4.34 4.79 1zlwM1 ARG 57 HB2 0.14 -0.04 0.15 -0.04 1.90 2.11 1zlwM1 ARG 57 HB3 -0.10 0.06 0.16 -0.04 1.80 1.88 1zlwM1 ARG 57 HG2 0.08 -0.01 -0.08 -0.04 1.67 1.62 1zlwM1 ARG 57 HG3 0.10 0.00 -0.12 -0.04 1.67 1.61 1zlwM1 ARG 57 HD2 0.22 -0.06 0.08 -0.04 3.22 3.41 1zlwM1 ARG 57 HD3 0.16 0.24 0.12 -0.04 3.22 3.70 1zlwM1 ASP 58 H -0.01 0.40 0.20 -0.55 8.40 8.44 1zlwM1 ASP 58 HA 0.15 0.20 0.99 -0.75 4.63 5.21 1zlwM1 ASP 58 HB2 0.16 -0.04 -0.17 -0.04 2.71 2.62 1zlwM1 ASP 58 HB3 0.43 -0.04 -0.07 -0.04 2.70 2.98 1zlwM1 TYR 59 H 0.32 0.24 0.17 -0.55 8.29 8.48 1zlwM1 TYR 59 HA -0.36 0.16 1.02 -0.75 4.56 4.62 1zlwM1 TYR 59 HB2 0.01 -0.06 0.02 -0.04 3.06 3.00 1zlwM1 TYR 59 HB3 -0.10 0.12 -0.02 -0.04 2.98 2.95 1zlwM1 TYR 59 HD2 0.05 0.01 -0.11 -0.04 7.15 7.06 1zlwM1 TYR 59 HE2 0.09 -0.04 -0.17 -0.04 6.85 6.69 1zlwM1 ALA 60 H -0.70 0.62 0.10 -0.55 8.40 7.87 1zlwM1 ALA 60 HA 0.23 -0.02 0.53 -0.75 4.34 4.34 1zlwM1 ALA 60 HB3 -0.11 0.04 0.15 -0.04 1.41 1.45 1zlwM1 ASP 61 H 0.12 0.13 0.20 -0.55 8.40 8.30 1zlwM1 ASP 61 HA 0.05 0.11 0.53 -0.75 4.63 4.57 1zlwM1 ASP 61 HB2 0.06 -0.05 0.20 -0.04 2.71 2.88 1zlwM1 ASP 61 HB3 0.03 0.07 0.03 -0.04 2.70 2.79 1zlwM1 ALA 62 H -0.01 0.06 -0.08 -0.55 8.40 7.82 1zlwM1 ALA 62 HA -0.04 0.05 0.23 -0.75 4.34 3.83 1zlwM1 ALA 62 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 1zlwM1 VAL 63 H -0.17 0.07 -0.57 -0.55 8.24 7.01 1zlwM1 VAL 63 HA -0.43 0.18 0.74 -0.75 4.13 3.87 1zlwM1 VAL 63 HB -1.35 -0.06 0.03 -0.04 2.12 0.70 1zlwM1 VAL 63 HG13 -0.80 -0.02 -0.11 -0.04 0.97 -0.01 1zlwM1 VAL 63 HG23 -0.18 -0.02 -0.07 -0.04 0.95 0.64 1zlwM1 LYS 64 H -0.08 0.35 -0.02 -0.55 8.42 8.12 1zlwM1 LYS 64 HA -0.15 -0.05 0.39 -0.75 4.32 3.75 1zlwM1 LYS 64 HB2 0.02 0.07 0.18 -0.04 1.87 2.09 1zlwM1 LYS 64 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 1zlwM1 LYS 64 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.44 1zlwM1 LYS 64 HG3 0.06 -0.02 0.07 -0.04 1.46 1.53 1zlwM1 LYS 64 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1zlwM1 LYS 64 HD3 0.11 -0.03 0.04 -0.04 1.68 1.76 1zlwM1 LYS 64 HE2 0.19 0.07 0.03 -0.04 2.99 3.25 1zlwM1 LYS 64 HE3 0.10 -0.00 -0.11 -0.04 2.99 2.94 1zlwM1 GLY 65 H -0.16 0.10 0.17 -0.55 8.43 8.00 1zlwM1 GLY 65 HA2 -0.06 -0.04 0.39 -0.51 4.01 3.79 1zlwM1 GLY 65 HA3 -0.04 0.14 0.60 -0.51 4.01 4.20 1zlwM1 ARG 66 H -0.04 0.70 -0.36 -0.55 8.46 8.21 1zlwM1 ARG 66 HA 0.09 0.15 0.92 -0.75 4.34 4.75 1zlwM1 ARG 66 HB2 0.07 0.05 0.07 -0.04 1.90 2.05 1zlwM1 ARG 66 HB3 0.28 0.13 0.10 -0.04 1.80 2.27 1zlwM1 ARG 66 HG2 0.07 -0.06 -0.12 -0.04 1.67 1.51 1zlwM1 ARG 66 HG3 0.02 -0.04 -0.21 -0.04 1.67 1.39 1zlwM1 ARG 66 HD2 0.08 0.28 0.09 -0.04 3.22 3.63 1zlwM1 ARG 66 HD3 0.02 -0.10 0.01 -0.04 3.22 3.11 1zlwM1 PHE 67 H 0.04 0.20 0.06 -0.55 8.34 8.09 1zlwM1 PHE 67 HA -0.04 0.32 0.93 -0.75 4.62 5.08 1zlwM1 PHE 67 HB2 -0.09 -0.01 -0.00 -0.04 3.15 3.01 1zlwM1 PHE 67 HB3 -0.01 -0.03 -0.11 -0.04 3.06 2.88 1zlwM1 PHE 67 HD2 -0.03 -0.06 -0.39 -0.04 7.28 6.76 1zlwM1 PHE 67 HE2 0.06 0.02 -0.09 -0.04 7.38 7.33 1zlwM1 PHE 67 HZ 0.03 -0.00 -0.08 -0.04 7.32 7.22 1zlwM1 THR 68 H 0.01 0.41 0.29 -0.55 8.28 8.45 1zlwM1 THR 68 HA 0.11 0.17 0.77 -0.75 4.39 4.68 1zlwM1 THR 68 HB 0.07 -0.08 0.01 -0.04 4.32 4.28 1zlwM1 THR 68 HG23 0.14 -0.02 -0.19 -0.04 1.22 1.10 1zlwM1 VAL 69 H 0.50 0.21 0.13 -0.55 8.24 8.53 1zlwM1 VAL 69 HA 0.23 0.32 0.99 -0.75 4.13 4.91 1zlwM1 VAL 69 HB 0.30 -0.02 -0.06 -0.04 2.12 2.30 1zlwM1 VAL 69 HG13 -0.02 0.00 -0.06 -0.04 0.97 0.85 1zlwM1 VAL 69 HG23 0.33 0.05 -0.16 -0.04 0.95 1.13 1zlwM1 SER 70 H 0.28 0.53 0.26 -0.55 8.46 8.99 1zlwM1 SER 70 HA 0.15 0.17 0.78 -0.75 4.49 4.84 1zlwM1 SER 70 HB2 0.22 -0.08 -0.10 -0.04 3.95 3.96 1zlwM1 SER 70 HB3 0.14 0.04 -0.01 -0.04 3.93 4.06 1zlwM1 ARG 71 H 0.14 0.29 0.22 -0.55 8.46 8.55 1zlwM1 ARG 71 HA 0.17 0.21 1.08 -0.75 4.34 5.05 1zlwM1 ARG 71 HB2 0.06 0.01 -0.01 -0.04 1.90 1.93 1zlwM1 ARG 71 HB3 0.09 0.06 -0.08 -0.04 1.80 1.82 1zlwM1 ARG 71 HG2 0.08 -0.01 0.05 -0.04 1.67 1.76 1zlwM1 ARG 71 HG3 0.07 -0.10 -0.20 -0.04 1.67 1.39 1zlwM1 ARG 71 HD2 0.06 0.08 -0.11 -0.04 3.22 3.21 1zlwM1 ARG 71 HD3 0.05 -0.10 -0.07 -0.04 3.22 3.06 1zlwM1 ASP 72 H 0.14 0.88 0.29 -0.55 8.40 9.16 1zlwM1 ASP 72 HA 0.12 0.14 0.78 -0.75 4.63 4.91 1zlwM1 ASP 72 HB2 0.31 0.10 -0.02 -0.04 2.71 3.06 1zlwM1 ASP 72 HB3 0.28 -0.02 0.18 -0.04 2.70 3.09 1zlwM1 ASP 73 H 0.04 0.24 0.07 -0.55 8.40 8.21 1zlwM1 ASP 73 HA -0.03 0.12 0.59 -0.75 4.63 4.55 1zlwM1 ASP 73 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 1zlwM1 ASP 73 HB3 -0.01 0.00 0.08 -0.04 2.70 2.74 1zlwM1 LEU 74 H 0.02 0.10 -0.06 -0.55 8.37 7.89 1zlwM1 LEU 74 HA -0.02 0.14 0.35 -0.75 4.35 4.06 1zlwM1 LEU 74 HB2 0.03 -0.01 0.02 -0.04 1.64 1.64 1zlwM1 LEU 74 HB3 0.01 0.07 0.08 -0.04 1.64 1.76 1zlwM1 LEU 74 HG 0.01 -0.09 0.04 -0.04 1.64 1.56 1zlwM1 LEU 74 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1zlwM1 LEU 74 HD23 0.00 0.02 0.02 -0.04 0.89 0.88 1zlwM1 GLU 75 H -0.02 0.00 -0.40 -0.55 8.60 7.64 1zlwM1 GLU 75 HA -0.12 0.22 0.63 -0.75 4.29 4.27 1zlwM1 GLU 75 HB2 0.18 -0.05 -0.05 -0.04 2.09 2.13 1zlwM1 GLU 75 HB3 0.03 0.05 0.15 -0.04 1.99 2.18 1zlwM1 GLU 75 HG2 0.02 0.27 -0.43 -0.04 2.34 2.15 1zlwM1 GLU 75 HG3 0.09 -0.07 -0.20 -0.04 2.34 2.12 1zlwM1 ASP 76 H -0.15 0.07 -0.13 -0.55 8.40 7.64 1zlwM1 ASP 76 HA -0.22 0.04 0.46 -0.75 4.63 4.17 1zlwM1 ASP 76 HB2 -0.42 0.11 -0.12 -0.04 2.71 2.24 1zlwM1 ASP 76 HB3 -0.40 -0.02 0.19 -0.04 2.70 2.43 1zlwM1 PHE 77 H -0.03 0.20 0.19 -0.55 8.34 8.15 1zlwM1 PHE 77 HA -0.15 0.49 1.15 -0.75 4.62 5.35 1zlwM1 PHE 77 HB2 -0.13 -0.15 0.02 -0.04 3.15 2.86 1zlwM1 PHE 77 HB3 -0.45 -0.01 0.08 -0.04 3.06 2.64 1zlwM1 PHE 77 HD2 -0.06 -0.02 -0.08 -0.04 7.28 7.09 1zlwM1 PHE 77 HE2 -0.02 -0.06 -0.02 -0.04 7.38 7.24 1zlwM1 PHE 77 HZ -0.01 -0.04 -0.00 -0.04 7.32 7.23 1zlwM1 VAL 78 H -0.02 0.48 0.36 -0.55 8.24 8.51 1zlwM1 VAL 78 HA 0.10 0.11 0.96 -0.75 4.13 4.55 1zlwM1 VAL 78 HB -0.08 -0.05 0.05 -0.04 2.12 2.00 1zlwM1 VAL 78 HG13 0.24 0.05 -0.14 -0.04 0.97 1.07 1zlwM1 VAL 78 HG23 -0.10 -0.02 -0.15 -0.04 0.95 0.64 1zlwM1 TYR 79 H 0.38 0.54 0.24 -0.55 8.29 8.91 1zlwM1 TYR 79 HA 0.22 0.30 1.08 -0.75 4.56 5.40 1zlwM1 TYR 79 HB2 0.08 -0.09 -0.01 -0.04 3.06 3.00 1zlwM1 TYR 79 HB3 0.00 0.08 0.03 -0.04 2.98 3.05 1zlwM1 TYR 79 HD2 0.03 0.06 -0.19 -0.04 7.15 7.01 1zlwM1 TYR 79 HE2 -0.03 -0.01 -0.16 -0.04 6.85 6.61 1zlwM1 LEU 80 H -0.11 0.60 0.24 -0.55 8.37 8.56 1zlwM1 LEU 80 HA -0.14 0.32 0.68 -0.75 4.35 4.46 1zlwM1 LEU 80 HB2 -1.75 0.01 -0.05 -0.04 1.64 -0.21 1zlwM1 LEU 80 HB3 -1.25 -0.10 0.07 -0.04 1.64 0.33 1zlwM1 LEU 80 HG -0.63 0.06 -0.35 -0.04 1.64 0.68 1zlwM1 LEU 80 HD13 -0.04 0.07 -0.12 -0.04 0.93 0.80 1zlwM1 LEU 80 HD23 -0.52 -0.03 -0.15 -0.04 0.89 0.15 1zlwM1 GLN 81 H -0.11 0.64 0.28 -0.55 8.47 8.73 1zlwM1 GLN 81 HA -0.30 0.13 0.89 -0.75 4.36 4.33 1zlwM1 GLN 81 HB2 -0.02 -0.10 0.17 -0.04 2.15 2.16 1zlwM1 GLN 81 HB3 -0.06 0.09 -0.05 -0.04 2.02 1.96 1zlwM1 GLN 81 HG2 -0.08 0.03 -0.03 -0.04 2.40 2.28 1zlwM1 GLN 81 HG3 -0.04 -0.06 -0.11 -0.04 2.39 2.14 1zlwM1 GLN 81 HE21 0.02 0.01 -0.09 -0.04 6.97 6.86 1zlwM1 GLN 81 HE22 -0.00 -0.03 -0.13 -0.04 7.69 7.48 1zlwM1 MET 82 H 0.04 0.48 -0.29 -0.55 8.47 8.14 1zlwM1 MET 82 HA 0.13 0.13 0.07 -0.75 4.52 4.09 1zlwM1 MET 82 HB2 0.01 -0.08 -0.23 -0.04 2.15 1.81 1zlwM1 MET 82 HB3 0.04 -0.01 -0.17 -0.04 2.03 1.85 1zlwM1 MET 82 HG2 -0.04 0.02 -0.46 -0.04 2.63 2.12 1zlwM1 MET 82 HG3 -0.06 0.22 -0.49 -0.04 2.56 2.19 1zlwM1 MET 82 HE3 -0.11 -0.01 -0.40 -0.04 2.10 1.55 1zlwM1 HIS 82 H 0.03 0.44 0.21 -0.55 8.41 8.54 1zlwM1 HIS 82 HA -0.05 0.12 1.02 -0.75 4.63 4.96 1zlwM1 HIS 82 HB2 0.00 0.22 0.11 -0.04 3.26 3.56 1zlwM1 HIS 82 HB3 -0.01 -0.05 0.09 -0.04 3.20 3.19 1zlwM1 HIS 82 HD2 -0.07 0.12 -0.28 -0.04 6.97 6.70 1zlwM1 HIS 82 HE1 -0.06 -0.04 -0.05 -0.04 7.75 7.55 1zlwM1 LYS 82 H 0.12 0.19 0.11 -0.55 8.42 8.29 1zlwM1 LYS 82 HA 0.06 0.12 0.34 -0.75 4.32 4.09 1zlwM1 LYS 82 HB2 0.09 0.10 -0.19 -0.04 1.87 1.83 1zlwM1 LYS 82 HB3 0.05 -0.05 0.17 -0.04 1.79 1.92 1zlwM1 LYS 82 HG2 0.04 0.02 0.08 -0.04 1.46 1.56 1zlwM1 LYS 82 HG3 0.07 -0.05 0.01 -0.04 1.46 1.45 1zlwM1 LYS 82 HD2 0.03 0.05 -0.07 -0.04 1.69 1.65 1zlwM1 LYS 82 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1zlwM1 LYS 82 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1zlwM1 LYS 82 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1zlwM1 MET 82 H 0.04 0.48 -0.29 -0.55 8.47 8.14 1zlwM1 MET 82 HA 0.13 0.13 0.07 -0.75 4.52 4.09 1zlwM1 MET 82 HB2 0.01 -0.08 -0.23 -0.04 2.15 1.81 1zlwM1 MET 82 HB3 0.04 -0.01 -0.17 -0.04 2.03 1.85 1zlwM1 MET 82 HG2 -0.04 0.02 -0.46 -0.04 2.63 2.12 1zlwM1 MET 82 HG3 -0.06 0.22 -0.49 -0.04 2.56 2.19 1zlwM1 MET 82 HE3 -0.11 -0.01 -0.40 -0.04 2.10 1.55 1zlwM1 ARG 83 H 0.09 0.16 0.15 -0.55 8.46 8.31 1zlwM1 ARG 83 HA 0.04 0.17 0.77 -0.75 4.34 4.57 1zlwM1 ARG 83 HB2 0.04 -0.12 -0.05 -0.04 1.90 1.73 1zlwM1 ARG 83 HB3 0.03 -0.03 0.08 -0.04 1.80 1.84 1zlwM1 ARG 83 HG2 0.03 0.11 -0.06 -0.04 1.67 1.71 1zlwM1 ARG 83 HG3 0.05 0.08 0.08 -0.04 1.67 1.84 1zlwM1 ARG 83 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1zlwM1 ARG 83 HD3 0.01 -0.07 0.01 -0.04 3.22 3.13 1zlwM1 VAL 84 H 0.03 0.19 0.09 -0.55 8.24 8.00 1zlwM1 VAL 84 HA 0.03 0.23 0.32 -0.75 4.13 3.96 1zlwM1 VAL 84 HB 0.02 -0.07 0.15 -0.04 2.12 2.18 1zlwM1 VAL 84 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 1zlwM1 VAL 84 HG23 0.02 0.08 -0.03 -0.04 0.95 0.97 1zlwM1 GLU 85 H 0.03 0.06 -0.19 -0.55 8.60 7.95 1zlwM1 GLU 85 HA 0.04 0.12 0.43 -0.75 4.29 4.13 1zlwM1 GLU 85 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1zlwM1 GLU 85 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 1zlwM1 GLU 85 HG2 0.02 0.06 -0.20 -0.04 2.34 2.19 1zlwM1 GLU 85 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 1zlwM1 ASP 86 H 0.07 0.62 -0.44 -0.55 8.40 8.11 1zlwM1 ASP 86 HA 0.16 0.10 0.71 -0.75 4.63 4.84 1zlwM1 ASP 86 HB2 0.14 0.06 -0.06 -0.04 2.71 2.82 1zlwM1 ASP 86 HB3 0.33 -0.04 0.00 -0.04 2.70 2.95 1zlwM1 THR 87 H 0.08 0.63 -0.09 -0.55 8.28 8.35 1zlwM1 THR 87 HA 0.12 0.04 0.40 -0.75 4.39 4.19 1zlwM1 THR 87 HB 0.05 -0.04 0.20 -0.04 4.32 4.49 1zlwM1 THR 87 HG23 0.04 0.00 0.08 -0.04 1.22 1.30 1zlwM1 ALA 88 H 0.18 0.55 0.42 -0.55 8.40 9.01 1zlwM1 ALA 88 HA 0.04 0.03 0.61 -0.75 4.34 4.26 1zlwM1 ALA 88 HB3 -0.13 0.04 -0.30 -0.04 1.41 0.98 1zlwM1 ILE 89 H -0.01 0.74 0.36 -0.55 8.25 8.79 1zlwM1 ILE 89 HA 0.01 0.19 0.98 -0.75 4.18 4.60 1zlwM1 ILE 89 HB -0.10 -0.05 0.15 -0.04 1.89 1.85 1zlwM1 ILE 89 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.34 1zlwM1 ILE 89 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.11 1zlwM1 ILE 89 HG23 -0.47 0.00 -0.24 -0.04 0.93 0.18 1zlwM1 ILE 89 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 1zlwM1 TYR 90 H 0.10 0.73 0.33 -0.55 8.29 8.90 1zlwM1 TYR 90 HA 0.11 0.24 0.96 -0.75 4.56 5.11 1zlwM1 TYR 90 HB2 0.00 -0.01 0.10 -0.04 3.06 3.11 1zlwM1 TYR 90 HB3 0.16 -0.02 -0.08 -0.04 2.98 3.00 1zlwM1 TYR 90 HD2 0.00 0.03 -0.19 -0.04 7.15 6.94 1zlwM1 TYR 90 HE2 0.12 0.05 -0.09 -0.04 6.85 6.90 1zlwM1 TYR 91 H 0.48 0.81 0.40 -0.55 8.29 9.43 1zlwM1 TYR 91 HA 0.27 0.04 0.91 -0.75 4.56 5.02 1zlwM1 TYR 91 HB2 0.41 -0.08 -0.02 -0.04 3.06 3.33 1zlwM1 TYR 91 HB3 0.36 0.08 -0.03 -0.04 2.98 3.35 1zlwM1 TYR 91 HD2 0.26 0.16 -0.32 -0.04 7.15 7.20 1zlwM1 TYR 91 HE2 0.09 0.08 -0.11 -0.04 6.85 6.86 1zlwM1 CYS 92 H -0.03 0.09 0.15 -0.55 8.50 8.16 1zlwM1 CYS 92 HA -0.70 0.48 1.08 -0.75 4.58 4.69 1zlwM1 CYS 92 HB2 -0.84 0.02 0.07 -0.04 2.97 2.18 1zlwM1 CYS 92 HB3 -2.14 0.02 0.04 -0.04 2.97 0.85 1zlwM1 ALA 93 H -0.56 0.48 0.26 -0.55 8.40 8.03 1zlwM1 ALA 93 HA -0.51 0.23 0.95 -0.75 4.34 4.25 1zlwM1 ALA 93 HB3 -1.39 -0.01 -0.12 -0.04 1.41 -0.15 1zlwM1 ARG 94 H -0.47 0.70 0.26 -0.55 8.46 8.39 1zlwM1 ARG 94 HA -0.31 0.17 0.87 -0.75 4.34 4.32 1zlwM1 ARG 94 HB2 -0.25 -0.01 -0.13 -0.04 1.90 1.47 1zlwM1 ARG 94 HB3 -0.33 -0.07 -0.06 -0.04 1.80 1.30 1zlwM1 ARG 94 HG2 -0.22 0.09 -0.47 -0.04 1.67 1.02 1zlwM1 ARG 94 HG3 -0.34 0.03 -0.10 -0.04 1.67 1.22 1zlwM1 ARG 94 HD2 -1.66 0.02 -0.18 -0.04 3.22 1.36 1zlwM1 ARG 94 HD3 -1.09 -0.02 -0.20 -0.04 3.22 1.87 1zlwM1 LYS 95 H -0.16 0.50 0.21 -0.55 8.42 8.41 1zlwM1 LYS 95 HA -0.01 0.20 0.66 -0.75 4.32 4.41 1zlwM1 LYS 95 HB2 -0.13 0.07 0.05 -0.04 1.87 1.82 1zlwM1 LYS 95 HB3 0.01 -0.10 0.15 -0.04 1.79 1.81 1zlwM1 LYS 95 HG2 0.09 0.06 -0.08 -0.04 1.46 1.49 1zlwM1 LYS 95 HG3 0.25 -0.04 -0.12 -0.04 1.46 1.50 1zlwM1 LYS 95 HD2 0.08 -0.04 -0.07 -0.04 1.69 1.63 1zlwM1 LYS 95 HD3 0.03 -0.08 0.01 -0.04 1.68 1.59 1zlwM1 LYS 95 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1zlwM1 LYS 95 HE3 0.03 -0.29 0.04 -0.04 2.99 2.73 1zlwM1 GLY 96 H 0.05 0.74 0.25 -0.55 8.43 8.92 1zlwM1 GLY 96 HA2 0.08 0.06 0.59 -0.51 4.01 4.23 1zlwM1 GLY 96 HA3 0.08 0.06 0.13 -0.51 4.01 3.76 1zlwM1 SER 97 H 0.02 0.31 0.15 -0.55 8.46 8.40 1zlwM1 SER 97 HA 0.01 0.15 0.03 -0.75 4.49 3.92 1zlwM1 SER 97 HB2 0.01 0.19 0.24 -0.04 3.95 4.35 1zlwM1 SER 97 HB3 0.00 -0.26 0.10 -0.04 3.93 3.73 1zlwM1 ASP 98 H -0.00 0.17 0.08 -0.55 8.40 8.11 1zlwM1 ASP 98 HA -0.00 0.11 0.54 -0.75 4.63 4.52 1zlwM1 ASP 98 HB2 -0.00 0.06 0.02 -0.04 2.71 2.75 1zlwM1 ASP 98 HB3 -0.00 0.04 0.13 -0.04 2.70 2.83 1zlwM1 ARG 99 H -0.00 -0.04 -0.15 -0.55 8.46 7.71 1zlwM1 ARG 99 HA -0.01 0.08 0.26 -0.75 4.34 3.92 1zlwM1 ARG 99 HB2 -0.00 -0.10 0.11 -0.04 1.90 1.87 1zlwM1 ARG 99 HB3 -0.01 0.04 -0.07 -0.04 1.80 1.73 1zlwM1 ARG 99 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 1zlwM1 ARG 99 HG3 -0.00 0.02 0.01 -0.04 1.67 1.65 1zlwM1 ARG 99 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 1zlwM1 ARG 99 HD3 -0.01 0.06 -0.02 -0.04 3.22 3.22 1zlwM1 LEU 100 H -0.01 -0.07 -0.05 -0.55 8.37 7.70 1zlwM1 LEU 100 HA -0.02 -0.14 0.32 -0.75 4.35 3.76 1zlwM1 LEU 100 HB2 -0.02 0.21 -0.49 -0.04 1.64 1.29 1zlwM1 LEU 100 HB3 -0.03 0.04 0.31 -0.04 1.64 1.91 1zlwM1 LEU 100 HG -0.09 -0.00 0.00 -0.04 1.64 1.51 1zlwM1 LEU 100 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1zlwM1 LEU 100 HD23 -0.12 -0.02 0.04 -0.04 0.89 0.75 1zlwM1 SER 100 H -0.02 0.14 0.10 -0.55 8.46 8.14 1zlwM1 SER 100 HA -0.02 0.26 0.71 -0.75 4.49 4.69 1zlwM1 SER 100 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 1zlwM1 SER 100 HB3 -0.01 -0.02 -0.22 -0.04 3.93 3.64 1zlwM1 ASP 100 H 0.01 0.20 -0.00 -0.55 8.40 8.07 1zlwM1 ASP 100 HA 0.01 0.16 0.72 -0.75 4.63 4.77 1zlwM1 ASP 100 HB2 0.03 0.01 -0.13 -0.04 2.71 2.58 1zlwM1 ASP 100 HB3 0.03 0.27 -0.15 -0.04 2.70 2.81 1zlwM1 ASN 100 H -0.01 -0.00 -0.39 -0.55 8.53 7.58 1zlwM1 ASN 100 HA -0.01 0.13 0.38 -0.75 4.76 4.51 1zlwM1 ASN 100 HB2 -0.03 0.10 -0.15 -0.04 2.88 2.75 1zlwM1 ASN 100 HB3 -0.03 -0.06 0.05 -0.04 2.79 2.71 1zlwM1 ASN 100 HD21 -0.06 -0.00 -0.09 -0.04 7.03 6.84 1zlwM1 ASN 100 HD22 -0.04 -0.04 -0.05 -0.04 7.74 7.57 1zlwM1 ASP 100 H 0.01 0.20 -0.00 -0.55 8.40 8.07 1zlwM1 ASP 100 HA 0.01 0.16 0.72 -0.75 4.63 4.77 1zlwM1 ASP 100 HB2 0.03 0.01 -0.13 -0.04 2.71 2.58 1zlwM1 ASP 100 HB3 0.03 0.27 -0.15 -0.04 2.70 2.81 1zlwM1 PRO 100 HA 0.04 0.16 0.65 -0.51 4.44 4.78 1zlwM1 PRO 100 HB2 0.06 0.01 0.08 -0.04 2.28 2.39 1zlwM1 PRO 100 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1zlwM1 PRO 100 HG2 0.06 0.08 -0.05 -0.04 2.03 2.07 1zlwM1 PRO 100 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1zlwM1 PRO 100 HD2 0.03 0.22 0.21 -0.04 3.68 4.11 1zlwM1 PRO 100 HD3 0.02 0.11 0.20 -0.04 3.65 3.94 1zlwM1 PHE 100 H 0.19 0.14 0.09 -0.55 8.34 8.21 1zlwM1 PHE 100 HA -0.15 0.32 0.67 -0.75 4.62 4.71 1zlwM1 PHE 100 HB2 0.19 -0.03 0.17 -0.04 3.15 3.44 1zlwM1 PHE 100 HB3 -0.74 0.02 -0.02 -0.04 3.06 2.28 1zlwM1 PHE 100 HD2 -0.51 -0.03 -0.27 -0.04 7.28 6.43 1zlwM1 PHE 100 HE2 -0.04 0.00 -0.15 -0.04 7.38 7.15 1zlwM1 PHE 100 HZ 0.01 -0.02 -0.13 -0.04 7.32 7.14 1zlwM1 ASP 101 H 0.00 0.31 0.22 -0.55 8.40 8.38 1zlwM1 ASP 101 HA 0.16 0.11 0.30 -0.75 4.63 4.45 1zlwM1 ASP 101 HB2 0.02 -0.05 0.04 -0.04 2.71 2.68 1zlwM1 ASP 101 HB3 0.04 0.14 -0.06 -0.04 2.70 2.78 1zlwM1 ALA 102 H -0.08 0.25 -0.32 -0.55 8.40 7.70 1zlwM1 ALA 102 HA 0.11 0.16 0.63 -0.75 4.34 4.48 1zlwM1 ALA 102 HB3 -0.20 0.01 -0.18 -0.04 1.41 1.00 1zlwM1 TRP 103 H 0.31 0.30 0.14 -0.55 7.97 8.18 1zlwM1 TRP 103 HA -0.04 0.16 0.96 -0.75 4.62 4.95 1zlwM1 TRP 103 HB2 -0.04 0.01 0.00 -0.04 3.23 3.17 1zlwM1 TRP 103 HB3 -0.04 0.12 0.04 -0.04 3.23 3.32 1zlwM1 TRP 103 HD1 -0.02 -0.11 -0.41 -0.04 7.22 6.64 1zlwM1 TRP 103 HE1 0.08 0.38 -0.02 -0.04 10.20 10.59 1zlwM1 TRP 103 HE3 -0.20 0.07 -0.13 -0.04 7.59 7.28 1zlwM1 TRP 103 HZ2 0.11 -0.03 -0.04 -0.04 7.44 7.44 1zlwM1 TRP 103 HZ3 -0.01 -0.02 -0.15 -0.04 7.13 6.90 1zlwM1 TRP 103 HH2 0.12 -0.05 -0.11 -0.04 7.19 7.11 1zlwM1 GLY 104 H 0.19 0.50 0.26 -0.55 8.43 8.84 1zlwM1 GLY 104 HA2 0.14 0.26 0.80 -0.51 4.01 4.70 1zlwM1 GLY 104 HA3 0.15 -0.11 0.26 -0.51 4.01 3.80 1zlwM1 PRO 105 HA 0.20 0.09 0.49 -0.51 4.44 4.71 1zlwM1 PRO 105 HB2 0.10 0.09 0.04 -0.04 2.28 2.46 1zlwM1 PRO 105 HB3 0.10 0.01 0.16 -0.04 2.02 2.24 1zlwM1 PRO 105 HG2 0.10 -0.00 0.17 -0.04 2.03 2.25 1zlwM1 PRO 105 HG3 0.08 0.04 0.17 -0.04 2.03 2.28 1zlwM1 PRO 105 HD2 0.12 -0.01 0.34 -0.04 3.68 4.09 1zlwM1 PRO 105 HD3 0.11 0.23 0.34 -0.04 3.65 4.29 1zlwM1 GLY 106 H 0.17 -0.05 -0.15 -0.55 8.43 7.86 1zlwM1 GLY 106 HA2 -0.03 0.18 0.32 -0.51 4.01 3.98 1zlwM1 GLY 106 HA3 -0.27 0.17 0.58 -0.51 4.01 3.98 1zlwM1 THR 107 H 0.02 0.60 0.33 -0.55 8.28 8.68 1zlwM1 THR 107 HA 0.02 0.17 0.86 -0.75 4.39 4.68 1zlwM1 THR 107 HB 0.07 0.02 -0.08 -0.04 4.32 4.29 1zlwM1 THR 107 HG23 0.07 0.05 -0.04 -0.04 1.22 1.26 1zlwM1 VAL 108 H 0.01 0.14 0.12 -0.55 8.24 7.96 1zlwM1 VAL 108 HA 0.04 0.14 0.76 -0.75 4.13 4.31 1zlwM1 VAL 108 HB 0.00 -0.04 0.11 -0.04 2.12 2.15 1zlwM1 VAL 108 HG13 0.01 0.01 -0.29 -0.04 0.97 0.67 1zlwM1 VAL 108 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 1zlwM1 VAL 109 H 0.14 0.89 0.49 -0.55 8.24 9.20 1zlwM1 VAL 109 HA -0.04 0.18 1.03 -0.75 4.13 4.55 1zlwM1 VAL 109 HB 0.09 0.12 0.14 -0.04 2.12 2.43 1zlwM1 VAL 109 HG13 -0.13 -0.02 -0.26 -0.04 0.97 0.52 1zlwM1 VAL 109 HG23 -0.33 -0.03 -0.20 -0.04 0.95 0.35 1zlwM1 THR 110 H -0.03 0.42 0.17 -0.55 8.28 8.29 1zlwM1 THR 110 HA 0.03 0.13 0.98 -0.75 4.39 4.77 1zlwM1 THR 110 HB -0.02 -0.02 0.18 -0.04 4.32 4.42 1zlwM1 THR 110 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.01 1zlwM1 VAL 111 H 0.02 0.21 0.06 -0.55 8.24 7.99 1zlwM1 VAL 111 HA -0.02 0.28 0.80 -0.75 4.13 4.43 1zlwM1 VAL 111 HB 0.03 -0.02 -0.13 -0.04 2.12 1.96 1zlwM1 VAL 111 HG13 0.01 -0.01 -0.71 -0.04 0.97 0.23 1zlwM1 VAL 111 HG23 0.02 -0.00 -0.38 -0.04 0.95 0.54 1zlwM1 SER 112 H -0.03 0.77 0.28 -0.55 8.46 8.93 1zlwM1 SER 112 HA -0.01 0.10 0.65 -0.75 4.49 4.49 1zlwM1 SER 112 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1zlwM1 SER 112 HB3 -0.04 -0.00 0.04 -0.04 3.93 3.89 1zlwM1 PRO 113 HA 0.01 0.03 0.45 -0.51 4.44 4.43 1zlwM1 PRO 113 HB2 0.01 0.04 0.02 -0.04 2.28 2.32 1zlwM1 PRO 113 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 1zlwM1 PRO 113 HG2 0.01 -0.02 0.16 -0.04 2.03 2.13 1zlwM1 PRO 113 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1zlwM1 PRO 113 HD2 -0.00 0.10 0.25 -0.04 3.68 3.98 1zlwM1 PRO 113 HD3 0.01 0.17 0.24 -0.04 3.65 4.02 1zlwM1 ALA 114 H 0.00 0.08 -0.07 -0.55 8.40 7.87 1zlwM1 ALA 114 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 1zlwM1 ALA 114 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1zlwM1 SER 115 H 0.05 0.06 0.36 -0.55 8.46 8.38 1zlwM1 SER 115 HA 0.08 0.12 0.73 -0.75 4.49 4.67 1zlwM1 SER 115 HB2 0.06 0.10 0.11 -0.04 3.95 4.17 1zlwM1 SER 115 HB3 0.05 -0.10 0.24 -0.04 3.93 4.08 1zlwM1 THR 116 H 0.09 0.01 0.17 -0.55 8.28 8.00 1zlwM1 THR 116 HA 0.26 0.40 0.98 -0.75 4.39 5.28 1zlwM1 THR 116 HB 0.10 -0.04 -0.02 -0.04 4.32 4.32 1zlwM1 THR 116 HG23 0.04 0.03 -0.12 -0.04 1.22 1.13 1zlwM1 LYS 117 H 0.33 0.72 0.30 -0.55 8.42 9.22 1zlwM1 LYS 117 HA 0.13 0.03 0.57 -0.75 4.32 4.30 1zlwM1 LYS 117 HB2 0.11 0.04 -0.20 -0.04 1.87 1.78 1zlwM1 LYS 117 HB3 0.17 -0.06 0.01 -0.04 1.79 1.87 1zlwM1 LYS 117 HG2 0.09 0.04 0.06 -0.04 1.46 1.61 1zlwM1 LYS 117 HG3 0.06 -0.07 0.05 -0.04 1.46 1.46 1zlwM1 LYS 117 HD2 0.05 -0.09 -0.09 -0.04 1.69 1.52 1zlwM1 LYS 117 HD3 0.09 0.15 -0.14 -0.04 1.68 1.74 1zlwM1 LYS 117 HE2 0.04 -0.12 -0.00 -0.04 2.99 2.87 1zlwM1 LYS 117 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 1zlwM1 GLY 118 H 0.12 0.12 0.16 -0.55 8.43 8.29 1zlwM1 GLY 118 HA2 0.24 0.01 0.40 -0.51 4.01 4.15 1zlwM1 GLY 118 HA3 0.13 0.03 0.29 -0.51 4.01 3.95 1zlwM1 PRO 119 HA 0.04 0.44 0.06 -0.51 4.44 4.47 1zlwM1 PRO 119 HB2 -0.16 -0.25 0.02 -0.04 2.28 1.85 1zlwM1 PRO 119 HB3 -0.27 0.00 -0.15 -0.04 2.02 1.56 1zlwM1 PRO 119 HG2 -0.16 0.01 -0.14 -0.04 2.03 1.70 1zlwM1 PRO 119 HG3 -0.36 0.01 -0.09 -0.04 2.03 1.55 1zlwM1 PRO 119 HD2 -0.03 0.11 0.01 -0.04 3.68 3.73 1zlwM1 PRO 119 HD3 -0.08 0.07 0.18 -0.04 3.65 3.78 1zlwM1 SER 120 H -0.11 -0.13 0.16 -0.55 8.46 7.83 1zlwM1 SER 120 HA -0.18 0.08 0.53 -0.75 4.49 4.16 1zlwM1 SER 120 HB2 -0.24 -0.01 0.25 -0.04 3.95 3.90 1zlwM1 SER 120 HB3 -0.10 0.09 0.12 -0.04 3.93 3.99 1zlwM1 VAL 121 H -0.22 -0.10 0.12 -0.55 8.24 7.49 1zlwM1 VAL 121 HA -0.21 0.15 0.32 -0.75 4.13 3.64 1zlwM1 VAL 121 HB -0.19 0.07 -0.21 -0.04 2.12 1.75 1zlwM1 VAL 121 HG13 -0.12 -0.03 -0.11 -0.04 0.97 0.67 1zlwM1 VAL 121 HG23 -0.16 0.01 -0.08 -0.04 0.95 0.67 1zlwM1 PHE 122 H 0.01 -0.10 0.11 -0.55 8.34 7.81 1zlwM1 PHE 122 HA 0.01 0.25 0.57 -0.75 4.62 4.69 1zlwM1 PHE 122 HB2 0.02 -0.10 0.10 -0.04 3.15 3.13 1zlwM1 PHE 122 HB3 0.02 0.00 0.13 -0.04 3.06 3.17 1zlwM1 PHE 122 HD2 0.02 -0.08 0.04 -0.04 7.28 7.22 1zlwM1 PHE 122 HE2 0.01 -0.09 0.00 -0.04 7.38 7.27 1zlwM1 PHE 122 HZ 0.01 -0.07 0.02 -0.04 7.32 7.25 1zlwM1 ALA 138 HA -0.03 -0.09 0.25 -0.75 4.34 3.72 1zlwM1 ALA 138 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 1zlwM1 ALA 139 H -0.04 0.17 0.24 -0.55 8.40 8.22 1zlwM1 ALA 139 HA -0.13 0.23 1.01 -0.75 4.34 4.70 1zlwM1 ALA 139 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.28 1zlwM1 LEU 140 H -0.21 0.57 0.32 -0.55 8.37 8.50 1zlwM1 LEU 140 HA -0.01 0.07 -0.00 -0.75 4.35 3.66 1zlwM1 LEU 140 HB2 0.04 -0.04 0.28 -0.04 1.64 1.88 1zlwM1 LEU 140 HB3 -0.01 0.09 1.04 -0.04 1.64 2.72 1zlwM1 LEU 140 HG -0.17 -0.06 -0.15 -0.04 1.64 1.21 1zlwM1 LEU 140 HD13 -0.28 0.00 -0.09 -0.04 0.93 0.52 1zlwM1 LEU 140 HD23 0.01 0.02 -0.23 -0.04 0.89 0.66 1zlwM1 GLY 141 H 0.15 0.29 0.23 -0.55 8.43 8.56 1zlwM1 GLY 141 HA2 0.64 0.11 0.79 -0.51 4.01 5.04 1zlwM1 GLY 141 HA3 0.25 0.04 0.22 -0.51 4.01 4.01 1zlwM1 CYS 142 H 0.31 0.47 0.27 -0.55 8.50 9.00 1zlwM1 CYS 142 HA 0.11 0.12 0.78 -0.75 4.58 4.83 1zlwM1 CYS 142 HB2 0.03 0.04 0.13 -0.04 2.97 3.13 1zlwM1 CYS 142 HB3 -0.06 -0.03 -0.11 -0.04 2.97 2.73 1zlwM1 LEU 143 H 0.13 0.14 0.18 -0.55 8.37 8.27 1zlwM1 LEU 143 HA 0.11 0.22 0.92 -0.75 4.35 4.85 1zlwM1 LEU 143 HB2 0.14 0.01 0.04 -0.04 1.64 1.79 1zlwM1 LEU 143 HB3 0.27 -0.02 0.20 -0.04 1.64 2.04 1zlwM1 LEU 143 HG 0.31 -0.03 -0.15 -0.04 1.64 1.72 1zlwM1 LEU 143 HD13 0.12 0.03 -0.24 -0.04 0.93 0.79 1zlwM1 LEU 143 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 1zlwM1 VAL 144 H 0.05 0.37 0.13 -0.55 8.24 8.25 1zlwM1 VAL 144 HA -0.08 -0.11 0.63 -0.75 4.13 3.82 1zlwM1 VAL 144 HB -0.04 -0.00 0.08 -0.04 2.12 2.12 1zlwM1 VAL 144 HG13 -0.32 -0.01 -0.20 -0.04 0.97 0.40 1zlwM1 VAL 144 HG23 -0.12 0.02 -0.10 -0.04 0.95 0.70 1zlwM1 LYS 145 H -0.03 -0.06 0.13 -0.55 8.42 7.91 1zlwM1 LYS 145 HA 0.17 0.16 0.92 -0.75 4.32 4.82 1zlwM1 LYS 145 HB2 0.18 0.03 -0.31 -0.04 1.87 1.72 1zlwM1 LYS 145 HB3 0.12 0.07 -0.09 -0.04 1.79 1.86 1zlwM1 LYS 145 HG2 0.14 0.05 -0.13 -0.04 1.46 1.48 1zlwM1 LYS 145 HG3 0.12 -0.06 0.06 -0.04 1.46 1.54 1zlwM1 LYS 145 HD2 0.18 -0.02 -0.11 -0.04 1.69 1.70 1zlwM1 LYS 145 HD3 0.30 0.04 -0.08 -0.04 1.68 1.90 1zlwM1 LYS 145 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 1zlwM1 LYS 145 HE3 0.07 -0.01 -0.05 -0.04 2.99 2.96 1zlwM1 ASP 146 H 0.11 0.24 0.20 -0.55 8.40 8.41 1zlwM1 ASP 146 HA 0.05 0.05 0.33 -0.75 4.63 4.30 1zlwM1 ASP 146 HB2 0.07 0.06 -0.17 -0.04 2.71 2.63 1zlwM1 ASP 146 HB3 0.05 0.04 0.08 -0.04 2.70 2.83 1zlwM1 TYR 147 H 0.03 0.16 -0.04 -0.55 8.29 7.90 1zlwM1 TYR 147 HA 0.03 0.40 0.64 -0.75 4.56 4.88 1zlwM1 TYR 147 HB2 -0.47 0.09 0.09 -0.04 3.06 2.73 1zlwM1 TYR 147 HB3 -0.16 -0.07 -0.31 -0.04 2.98 2.39 1zlwM1 TYR 147 HD2 -0.28 0.10 -0.35 -0.04 7.15 6.57 1zlwM1 TYR 147 HE2 -0.05 -0.07 -0.13 -0.04 6.85 6.55 1zlwM1 PHE 148 H 0.32 0.68 0.28 -0.55 8.34 9.06 1zlwM1 PHE 148 HA 0.20 -0.03 0.65 -0.75 4.62 4.69 1zlwM1 PHE 148 HB2 0.03 0.03 -0.22 -0.04 3.15 2.94 1zlwM1 PHE 148 HB3 0.08 -0.01 -0.03 -0.04 3.06 3.06 1zlwM1 PHE 148 HD2 0.01 0.10 -0.08 -0.04 7.28 7.26 1zlwM1 PHE 148 HE2 0.03 -0.01 0.01 -0.04 7.38 7.38 1zlwM1 PHE 148 HZ 0.05 -0.06 0.03 -0.04 7.32 7.30 1zlwM1 PRO 149 HA -1.05 0.07 0.31 -0.51 4.44 3.26 1zlwM1 PRO 149 HB2 -0.33 -0.01 0.23 -0.04 2.28 2.13 1zlwM1 PRO 149 HB3 -0.57 0.07 0.13 -0.04 2.02 1.61 1zlwM1 PRO 149 HG2 -0.08 0.12 -0.11 -0.04 2.03 1.91 1zlwM1 PRO 149 HG3 -0.08 0.04 0.07 -0.04 2.03 2.01 1zlwM1 PRO 149 HD2 0.08 -0.04 0.07 -0.04 3.68 3.76 1zlwM1 PRO 149 HD3 0.10 0.23 0.41 -0.04 3.65 4.35 1zlwM1 GLU 150 H -0.45 0.12 0.13 -0.55 8.60 7.85 1zlwM1 GLU 150 HA 0.01 0.11 0.76 -0.75 4.29 4.41 1zlwM1 GLU 150 HB2 -0.31 0.02 0.07 -0.04 2.09 1.83 1zlwM1 GLU 150 HB3 -0.17 -0.02 0.10 -0.04 1.99 1.86 1zlwM1 GLU 150 HG2 -0.89 0.02 -0.05 -0.04 2.34 1.38 1zlwM1 GLU 150 HG3 -1.49 0.01 -0.03 -0.04 2.34 0.78 1zlwM1 PRO 151 HA 0.05 -0.00 0.41 -0.51 4.44 4.38 1zlwM1 PRO 151 HB2 -0.00 0.11 -0.08 -0.04 2.28 2.27 1zlwM1 PRO 151 HB3 -0.03 0.01 0.04 -0.04 2.02 2.01 1zlwM1 PRO 151 HG2 -0.02 0.01 -0.05 -0.04 2.03 1.93 1zlwM1 PRO 151 HG3 -0.03 0.04 0.00 -0.04 2.03 2.01 1zlwM1 PRO 151 HD2 -0.03 0.02 0.21 -0.04 3.68 3.83 1zlwM1 PRO 151 HD3 -0.05 0.20 0.50 -0.04 3.65 4.26 1zlwM1 VAL 152 H 0.03 0.17 0.17 -0.55 8.24 8.06 1zlwM1 VAL 152 HA -0.01 0.31 1.04 -0.75 4.13 4.71 1zlwM1 VAL 152 HB -0.43 -0.10 0.05 -0.04 2.12 1.59 1zlwM1 VAL 152 HG13 -0.24 0.02 -0.15 -0.04 0.97 0.55 1zlwM1 VAL 152 HG23 -0.49 0.02 -0.15 -0.04 0.95 0.29 1zlwM1 THR 153 H -0.04 0.59 0.36 -0.55 8.28 8.64 1zlwM1 THR 153 HA -0.02 0.08 0.73 -0.75 4.39 4.42 1zlwM1 THR 153 HB -0.04 -0.04 0.24 -0.04 4.32 4.43 1zlwM1 THR 153 HG23 -0.04 0.03 -0.19 -0.04 1.22 0.99 1zlwM1 VAL 154 H -0.01 0.22 0.21 -0.55 8.24 8.12 1zlwM1 VAL 154 HA -0.10 0.31 0.04 -0.75 4.13 3.62 1zlwM1 VAL 154 HB 0.05 -0.04 -0.01 -0.04 2.12 2.09 1zlwM1 VAL 154 HG13 -0.29 0.06 -0.04 -0.04 0.97 0.65 1zlwM1 VAL 154 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1zlwM1 SER 156 H -0.14 0.23 0.18 -0.55 8.46 8.18 1zlwM1 SER 156 HA 0.12 0.15 0.54 -0.75 4.49 4.54 1zlwM1 SER 156 HB2 0.05 0.04 0.04 -0.04 3.95 4.04 1zlwM1 SER 156 HB3 0.02 0.05 0.06 -0.04 3.93 4.01 1zlwM1 TRP 157 H 0.28 0.28 0.21 -0.55 7.97 8.19 1zlwM1 TRP 157 HA 0.03 0.17 0.84 -0.75 4.62 4.90 1zlwM1 TRP 157 HB2 0.03 0.12 0.09 -0.04 3.23 3.44 1zlwM1 TRP 157 HB3 0.08 0.00 0.03 -0.04 3.23 3.30 1zlwM1 TRP 157 HD1 0.01 -0.08 -0.48 -0.04 7.22 6.62 1zlwM1 TRP 157 HE1 0.01 -0.06 -0.27 -0.04 10.20 9.85 1zlwM1 TRP 157 HE3 0.14 -0.03 -0.19 -0.04 7.59 7.47 1zlwM1 TRP 157 HZ2 0.02 0.14 -0.07 -0.04 7.44 7.49 1zlwM1 TRP 157 HZ3 0.09 0.05 -0.30 -0.04 7.13 6.93 1zlwM1 TRP 157 HH2 0.02 -0.05 -0.14 -0.04 7.19 6.98 1zlwM1 ASN 162 H 0.16 0.86 0.32 -0.55 8.53 9.32 1zlwM1 ASN 162 HA 0.06 0.05 0.28 -0.75 4.76 4.39 1zlwM1 ASN 162 HB2 0.11 0.04 0.01 -0.04 2.88 3.00 1zlwM1 ASN 162 HB3 0.05 0.00 0.17 -0.04 2.79 2.97 1zlwM1 ASN 162 HD21 0.04 0.14 0.05 -0.04 7.03 7.22 1zlwM1 ASN 162 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.75 1zlwM1 SER 163 H 0.04 0.15 0.11 -0.55 8.46 8.21 1zlwM1 SER 163 HA 0.01 0.08 0.52 -0.75 4.49 4.34 1zlwM1 ALA 165 H 0.08 0.20 -0.32 -0.55 8.40 7.81 1zlwM1 ALA 165 HA 0.09 -0.01 0.45 -0.75 4.34 4.12 1zlwM1 ALA 165 HB3 0.03 0.02 0.00 -0.04 1.41 1.43 1zlwM1 LEU 166 H 0.16 0.48 0.29 -0.55 8.37 8.76 1zlwM1 LEU 166 HA 0.05 0.10 0.22 -0.75 4.35 3.96 1zlwM1 LEU 166 HB2 0.07 0.04 0.14 -0.04 1.64 1.84 1zlwM1 LEU 166 HB3 0.14 -0.02 0.08 -0.04 1.64 1.80 1zlwM1 LEU 166 HG 0.03 -0.04 -0.48 -0.04 1.64 1.11 1zlwM1 LEU 166 HD13 -0.03 -0.05 -0.04 -0.04 0.93 0.78 1zlwM1 LEU 166 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1zlwM1 THR 167 H 0.01 -0.04 0.13 -0.55 8.28 7.84 1zlwM1 THR 167 HA 0.02 0.18 0.86 -0.75 4.39 4.70 1zlwM1 THR 167 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1zlwM1 THR 167 HG23 0.05 -0.00 -0.30 -0.04 1.22 0.92 1zlwM1 SER 168 H -0.03 -0.05 0.18 -0.55 8.46 8.02 1zlwM1 SER 168 HA -0.07 0.12 0.70 -0.75 4.49 4.48 1zlwM1 SER 168 HB2 -0.04 0.04 0.13 -0.04 3.95 4.04 1zlwM1 SER 168 HB3 -0.03 -0.05 0.18 -0.04 3.93 3.99 1zlwM1 GLY 169 H -0.14 0.14 0.24 -0.55 8.43 8.12 1zlwM1 GLY 169 HA2 -0.18 0.01 0.37 -0.51 4.01 3.69 1zlwM1 GLY 169 HA3 -0.16 0.19 0.64 -0.51 4.01 4.17 1zlwM1 VAL 171 H -0.23 0.15 -0.04 -0.55 8.24 7.57 1zlwM1 VAL 171 HA -0.29 0.26 0.61 -0.75 4.13 3.95 1zlwM1 VAL 171 HB -0.10 0.07 0.01 -0.04 2.12 2.05 1zlwM1 VAL 171 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 1zlwM1 VAL 171 HG23 -0.24 -0.00 -0.44 -0.04 0.95 0.23 1zlwM1 HIS 172 H -0.02 0.36 0.16 -0.55 8.41 8.37 1zlwM1 HIS 172 HA -0.13 0.09 0.68 -0.75 4.63 4.51 1zlwM1 HIS 172 HB2 -0.11 -0.04 0.03 -0.04 3.26 3.10 1zlwM1 HIS 172 HB3 -0.48 -0.01 -0.09 -0.04 3.20 2.58 1zlwM1 HIS 172 HD2 -0.03 -0.03 -0.15 -0.04 6.97 6.72 1zlwM1 HIS 172 HE1 -0.06 -0.05 -0.00 -0.04 7.75 7.59 1zlwM1 THR 173 H -0.00 0.18 0.13 -0.55 8.28 8.04 1zlwM1 THR 173 HA 0.11 0.18 1.31 -0.75 4.39 5.23 1zlwM1 THR 173 HB 0.04 -0.00 0.15 -0.04 4.32 4.46 1zlwM1 THR 173 HG23 0.09 0.04 -0.08 -0.04 1.22 1.23 1zlwM1 PHE 174 H 0.29 0.60 0.34 -0.55 8.34 9.02 1zlwM1 PHE 174 HA 0.03 0.08 0.31 -0.75 4.62 4.29 1zlwM1 PHE 174 HB2 0.06 -0.17 0.25 -0.04 3.15 3.25 1zlwM1 PHE 174 HB3 0.04 0.17 0.15 -0.04 3.06 3.38 1zlwM1 PHE 174 HD2 0.04 0.05 -0.02 -0.04 7.28 7.30 1zlwM1 PHE 174 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.25 1zlwM1 PHE 174 HZ -0.05 -0.01 -0.07 -0.04 7.32 7.15 1zlwM1 PRO 175 HA 0.08 0.01 0.75 -0.51 4.44 4.76 1zlwM1 PRO 175 HB2 0.11 0.03 0.07 -0.04 2.28 2.45 1zlwM1 PRO 175 HB3 0.06 0.02 0.15 -0.04 2.02 2.22 1zlwM1 PRO 175 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 1zlwM1 PRO 175 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 1zlwM1 PRO 175 HD2 0.28 0.05 0.22 -0.04 3.68 4.19 1zlwM1 PRO 175 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 1zlwM1 ALA 176 H 0.09 0.04 0.16 -0.55 8.40 8.14 1zlwM1 ALA 176 HA 0.17 0.12 0.48 -0.75 4.34 4.35 1zlwM1 ALA 176 HB3 0.13 -0.03 0.05 -0.04 1.41 1.51 1zlwM1 VAL 177 H 0.13 0.66 0.38 -0.55 8.24 8.86 1zlwM1 VAL 177 HA 0.08 0.12 0.77 -0.75 4.13 4.35 1zlwM1 VAL 177 HB 0.06 0.12 0.13 -0.04 2.12 2.39 1zlwM1 VAL 177 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.68 1zlwM1 VAL 177 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 1zlwM1 LEU 178 H 0.03 0.18 0.05 -0.55 8.37 8.07 1zlwM1 LEU 178 HA -0.22 0.20 0.78 -0.75 4.35 4.35 1zlwM1 LEU 178 HB2 -0.05 -0.03 -0.04 -0.04 1.64 1.48 1zlwM1 LEU 178 HB3 -0.05 -0.03 0.14 -0.04 1.64 1.66 1zlwM1 LEU 178 HG -0.18 0.10 -0.19 -0.04 1.64 1.33 1zlwM1 LEU 178 HD13 -0.82 0.02 -0.25 -0.04 0.93 -0.16 1zlwM1 LEU 178 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1zlwM1 GLN 179 H -0.09 0.47 0.18 -0.55 8.47 8.48 1zlwM1 GLN 179 HA -0.04 0.04 0.52 -0.75 4.36 4.13 1zlwM1 GLN 179 HB2 -0.06 0.23 0.16 -0.04 2.15 2.44 1zlwM1 GLN 179 HB3 -0.04 -0.19 0.02 -0.04 2.02 1.77 1zlwM1 GLN 179 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1zlwM1 GLN 179 HG3 -0.01 0.00 -0.02 -0.04 2.39 2.32 1zlwM1 GLN 179 HE21 0.06 -0.05 -0.00 -0.04 6.97 6.94 1zlwM1 GLN 179 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 1zlwM1 SER 180 H -0.04 0.15 0.18 -0.55 8.46 8.21 1zlwM1 SER 180 HA -0.05 0.14 0.26 -0.75 4.49 4.09 1zlwM1 SER 180 HB2 -0.03 0.04 0.15 -0.04 3.95 4.07 1zlwM1 SER 180 HB3 -0.03 0.01 0.15 -0.04 3.93 4.03 1zlwM1 SER 182 H -0.05 -0.02 -0.57 -0.55 8.46 7.28 1zlwM1 SER 182 HA -0.06 0.16 0.70 -0.75 4.49 4.54 1zlwM1 SER 182 HB2 -0.05 0.06 0.08 -0.04 3.95 4.00 1zlwM1 SER 182 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.87 1zlwM1 GLY 183 H -0.10 0.45 -0.21 -0.55 8.43 8.03 1zlwM1 GLY 183 HA2 -0.16 0.00 0.23 -0.51 4.01 3.58 1zlwM1 GLY 183 HA3 -0.14 0.03 0.36 -0.51 4.01 3.75 1zlwM1 LEU 184 H -0.13 -0.01 -0.41 -0.55 8.37 7.28 1zlwM1 LEU 184 HA -0.03 0.24 0.66 -0.75 4.35 4.48 1zlwM1 LEU 184 HB2 -0.04 -0.12 -0.03 -0.04 1.64 1.40 1zlwM1 LEU 184 HB3 -0.01 -0.08 -0.01 -0.04 1.64 1.50 1zlwM1 LEU 184 HG 0.03 0.07 -0.20 -0.04 1.64 1.50 1zlwM1 LEU 184 HD13 -0.10 0.01 -0.38 -0.04 0.93 0.42 1zlwM1 LEU 184 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 1zlwM1 TYR 185 H -0.16 0.82 0.29 -0.55 8.29 8.69 1zlwM1 TYR 185 HA -0.16 0.26 0.70 -0.75 4.56 4.60 1zlwM1 TYR 185 HB2 -1.53 0.11 0.01 -0.04 3.06 1.60 1zlwM1 TYR 185 HB3 -0.58 -0.16 0.09 -0.04 2.98 2.29 1zlwM1 TYR 185 HD2 -0.23 0.12 -0.12 -0.04 7.15 6.88 1zlwM1 TYR 185 HE2 -0.34 -0.00 -0.07 -0.04 6.85 6.39 1zlwM1 SER 186 H 0.15 0.11 0.20 -0.55 8.46 8.38 1zlwM1 SER 186 HA 0.30 0.19 0.68 -0.75 4.49 4.90 1zlwM1 SER 186 HB2 0.08 0.09 0.05 -0.04 3.95 4.13 1zlwM1 SER 186 HB3 0.07 -0.03 -0.05 -0.04 3.93 3.87 1zlwM1 LEU 187 H 0.21 0.60 0.34 -0.55 8.37 8.98 1zlwM1 LEU 187 HA 0.14 0.18 0.69 -0.75 4.35 4.60 1zlwM1 LEU 187 HB2 0.19 0.08 0.08 -0.04 1.64 1.95 1zlwM1 LEU 187 HB3 0.19 -0.08 -0.14 -0.04 1.64 1.58 1zlwM1 LEU 187 HG 0.09 -0.08 -0.03 -0.04 1.64 1.58 1zlwM1 LEU 187 HD13 0.09 0.01 -0.45 -0.04 0.93 0.54 1zlwM1 LEU 187 HD23 0.09 0.05 -0.07 -0.04 0.89 0.91 1zlwM1 SER 188 H 0.21 0.25 0.24 -0.55 8.46 8.62 1zlwM1 SER 188 HA 0.15 0.25 0.92 -0.75 4.49 5.05 1zlwM1 SER 188 HB2 0.16 0.00 -0.03 -0.04 3.95 4.04 1zlwM1 SER 188 HB3 0.08 0.03 -0.04 -0.04 3.93 3.96 1zlwM1 SER 189 H 0.24 0.37 0.26 -0.55 8.46 8.79 1zlwM1 SER 189 HA 0.28 0.28 0.94 -0.75 4.49 5.24 1zlwM1 SER 189 HB2 0.20 0.02 -0.05 -0.04 3.95 4.07 1zlwM1 SER 189 HB3 0.32 -0.05 0.11 -0.04 3.93 4.27 1zlwM1 VAL 190 H 0.19 0.53 0.29 -0.55 8.24 8.71 1zlwM1 VAL 190 HA 0.08 0.22 0.87 -0.75 4.13 4.54 1zlwM1 VAL 190 HB 0.06 0.03 -0.12 -0.04 2.12 2.05 1zlwM1 VAL 190 HG13 0.23 -0.01 -0.36 -0.04 0.97 0.80 1zlwM1 VAL 190 HG23 0.18 0.03 -0.18 -0.04 0.95 0.94 1zlwM1 VAL 191 H -0.29 0.59 0.33 -0.55 8.24 8.33 1zlwM1 VAL 191 HA -0.32 0.25 0.65 -0.75 4.13 3.95 1zlwM1 VAL 191 HB -0.93 -0.05 -0.16 -0.04 2.12 0.94 1zlwM1 VAL 191 HG13 -1.01 0.01 -0.07 -0.04 0.97 -0.14 1zlwM1 VAL 191 HG23 -0.38 0.01 -0.26 -0.04 0.95 0.27 1zlwM1 THR 192 H -0.22 0.42 0.19 -0.55 8.28 8.12 1zlwM1 THR 192 HA -0.15 0.20 1.13 -0.75 4.39 4.82 1zlwM1 THR 192 HB -0.07 0.10 0.08 -0.04 4.32 4.40 1zlwM1 THR 192 HG23 -0.05 -0.00 -0.11 -0.04 1.22 1.01 1zlwM1 VAL 193 H -0.16 0.50 0.20 -0.55 8.24 8.23 1zlwM1 VAL 193 HA -0.09 0.13 0.83 -0.75 4.13 4.25 1zlwM1 VAL 193 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 1zlwM1 VAL 193 HG13 -0.33 -0.02 -0.31 -0.04 0.97 0.27 1zlwM1 VAL 193 HG23 -0.25 0.04 -0.25 -0.04 0.95 0.44 1zlwM1 PRO 194 HA -0.02 0.13 0.60 -0.51 4.44 4.64 1zlwM1 PRO 194 HB2 0.01 -0.15 0.05 -0.04 2.28 2.15 1zlwM1 PRO 194 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1zlwM1 PRO 194 HG2 0.02 -0.03 0.10 -0.04 2.03 2.09 1zlwM1 PRO 194 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1zlwM1 PRO 194 HD2 0.02 0.13 0.20 -0.04 3.68 3.99 1zlwM1 PRO 194 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 1zlwM1 SER 195 H -0.01 0.15 0.20 -0.55 8.46 8.26 1zlwM1 SER 195 HA -0.00 0.17 0.29 -0.75 4.49 4.20 1zlwM1 SER 195 HB2 0.00 -0.03 0.01 -0.04 3.95 3.90 1zlwM1 SER 195 HB3 -0.01 0.10 0.11 -0.04 3.93 4.10 1zlwM1 SER 196 H 0.01 0.05 -0.12 -0.55 8.46 7.85 1zlwM1 SER 196 HA 0.01 0.07 0.47 -0.75 4.49 4.29 1zlwM1 SER 196 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 1zlwM1 SER 196 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 1zlwM1 SER 197 H 0.03 0.14 -0.43 -0.55 8.46 7.65 1zlwM1 SER 197 HA 0.04 0.01 0.36 -0.75 4.49 4.14 1zlwM1 SER 197 HB2 0.06 -0.04 0.12 -0.04 3.95 4.05 1zlwM1 SER 197 HB3 0.04 -0.11 0.07 -0.04 3.93 3.90 1zlwM1 LEU 198 H 0.05 0.30 -0.71 -0.55 8.37 7.47 1zlwM1 LEU 198 HA 0.18 0.22 0.66 -0.75 4.35 4.65 1zlwM1 LEU 198 HB2 0.05 -0.02 0.17 -0.04 1.64 1.79 1zlwM1 LEU 198 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 1zlwM1 LEU 198 HG 0.04 0.11 -0.02 -0.04 1.64 1.73 1zlwM1 LEU 198 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1zlwM1 LEU 198 HD23 0.06 0.01 -0.13 -0.04 0.89 0.79 1zlwM1 GLY 199 H 0.04 0.10 0.08 -0.55 8.43 8.10 1zlwM1 GLY 199 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 1zlwM1 GLY 199 HA3 0.02 -0.04 0.32 -0.51 4.01 3.81 1zlwM1 THR 200 H 0.01 0.06 -0.09 -0.55 8.28 7.71 1zlwM1 THR 200 HA -0.01 -0.02 0.35 -0.75 4.39 3.96 1zlwM1 THR 200 HB -0.01 -0.01 -0.06 -0.04 4.32 4.20 1zlwM1 THR 200 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1zlwM1 GLN 203 H -0.01 0.21 -0.53 -0.55 8.47 7.60 1zlwM1 GLN 203 HA -0.13 0.02 0.77 -0.75 4.36 4.27 1zlwM1 GLN 203 HB2 -0.07 0.01 0.08 -0.04 2.15 2.13 1zlwM1 GLN 203 HB3 -0.52 0.05 -0.01 -0.04 2.02 1.51 1zlwM1 GLN 203 HG2 -0.10 -0.07 -0.08 -0.04 2.40 2.11 1zlwM1 GLN 203 HG3 -0.11 -0.06 -0.00 -0.04 2.39 2.17 1zlwM1 GLN 203 HE21 -0.10 -0.05 0.04 -0.04 6.97 6.81 1zlwM1 GLN 203 HE22 -0.08 -0.04 0.01 -0.04 7.69 7.54 1zlwM1 THR 205 H -0.14 0.04 0.21 -0.55 8.28 7.84 1zlwM1 THR 205 HA -0.00 0.20 0.68 -0.75 4.39 4.51 1zlwM1 THR 205 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 1zlwM1 THR 205 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1zlwM1 TYR 206 H 0.18 0.18 0.12 -0.55 8.29 8.21 1zlwM1 TYR 206 HA 0.19 0.08 0.86 -0.75 4.56 4.94 1zlwM1 TYR 206 HB2 0.18 0.11 0.13 -0.04 3.06 3.43 1zlwM1 TYR 206 HB3 0.40 -0.03 -0.06 -0.04 2.98 3.25 1zlwM1 TYR 206 HD2 0.07 -0.03 -0.07 -0.04 7.15 7.08 1zlwM1 TYR 206 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.79 1zlwM1 ILE 207 H 0.25 0.17 0.18 -0.55 8.25 8.29 1zlwM1 ILE 207 HA 0.03 0.66 1.15 -0.75 4.18 5.27 1zlwM1 ILE 207 HB -0.04 -0.08 -0.03 -0.04 1.89 1.71 1zlwM1 ILE 207 HG12 0.05 -0.11 0.10 -0.04 1.49 1.49 1zlwM1 ILE 207 HG13 -0.02 0.03 -0.14 -0.04 1.21 1.04 1zlwM1 ILE 207 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 1zlwM1 ILE 207 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 1zlwM1 CYS 208 H -0.30 0.33 0.33 -0.55 8.50 8.31 1zlwM1 CYS 208 HA -0.75 0.17 1.08 -0.75 4.58 4.33 1zlwM1 CYS 208 HB2 -1.90 0.11 0.08 -0.04 2.97 1.22 1zlwM1 CYS 208 HB3 -2.08 0.01 -0.10 -0.04 2.97 0.77 1zlwM1 ASN 209 H -0.41 0.44 0.12 -0.55 8.53 8.14 1zlwM1 ASN 209 HA -0.16 0.21 0.68 -0.75 4.76 4.74 1zlwM1 ASN 209 HB2 -0.10 -0.07 0.08 -0.04 2.88 2.76 1zlwM1 ASN 209 HB3 -0.09 0.03 -0.08 -0.04 2.79 2.61 1zlwM1 ASN 209 HD21 -0.01 0.91 -0.36 -0.04 7.03 7.54 1zlwM1 ASN 209 HD22 -0.03 -0.10 -0.23 -0.04 7.74 7.33 1zlwM1 VAL 210 H -0.19 0.50 0.12 -0.55 8.24 8.12 1zlwM1 VAL 210 HA -0.15 0.23 0.70 -0.75 4.13 4.15 1zlwM1 VAL 210 HB -0.14 0.04 0.15 -0.04 2.12 2.13 1zlwM1 VAL 210 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.58 1zlwM1 VAL 210 HG23 -0.19 -0.01 -0.08 -0.04 0.95 0.63 1zlwM1 ASN 211 H -0.09 0.42 0.25 -0.55 8.53 8.57 1zlwM1 ASN 211 HA -0.04 0.32 1.09 -0.75 4.76 5.38 1zlwM1 ASN 211 HB2 -0.05 0.01 -0.11 -0.04 2.88 2.69 1zlwM1 ASN 211 HB3 -0.05 -0.05 0.10 -0.04 2.79 2.75 1zlwM1 ASN 211 HD21 -0.04 -0.01 -0.09 -0.04 7.03 6.85 1zlwM1 ASN 211 HD22 -0.03 -0.07 -0.11 -0.04 7.74 7.49 1zlwM1 HIS 212 H 0.02 0.95 0.22 -0.55 8.41 9.06 1zlwM1 HIS 212 HA -0.09 0.24 0.95 -0.75 4.63 4.98 1zlwM1 HIS 212 HB2 -0.15 -0.00 -0.08 -0.04 3.26 2.99 1zlwM1 HIS 212 HB3 -0.05 -0.04 0.18 -0.04 3.20 3.24 1zlwM1 HIS 212 HD2 -0.03 0.17 -0.16 -0.04 6.97 6.91 1zlwM1 HIS 212 HE1 0.16 0.12 -0.30 -0.04 7.75 7.69 1zlwM1 LYS 213 H -0.06 0.22 -0.02 -0.55 8.42 8.00 1zlwM1 LYS 213 HA -0.08 -0.01 0.22 -0.75 4.32 3.69 1zlwM1 LYS 213 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.84 1zlwM1 LYS 213 HB3 -0.08 0.09 0.00 -0.04 1.79 1.76 1zlwM1 LYS 213 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.35 1zlwM1 LYS 213 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.40 1zlwM1 LYS 213 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1zlwM1 LYS 213 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1zlwM1 LYS 213 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1zlwM1 LYS 213 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1zlwM1 PRO 214 HA -0.12 0.11 0.50 -0.51 4.44 4.41 1zlwM1 PRO 214 HB2 -0.24 0.04 -0.04 -0.04 2.28 2.00 1zlwM1 PRO 214 HB3 -0.11 0.04 0.04 -0.04 2.02 1.94 1zlwM1 PRO 214 HG2 -0.19 0.09 -0.27 -0.04 2.03 1.62 1zlwM1 PRO 214 HG3 -0.14 0.05 -0.08 -0.04 2.03 1.81 1zlwM1 PRO 214 HD2 -1.20 0.04 -0.38 -0.04 3.68 2.11 1zlwM1 PRO 214 HD3 -0.23 0.10 -0.07 -0.04 3.65 3.41 1zlwM1 SER 215 H -0.60 0.20 -0.08 -0.55 8.46 7.43 1zlwM1 SER 215 HA -0.02 0.11 0.57 -0.75 4.49 4.40 1zlwM1 SER 215 HB2 0.10 -0.02 0.02 -0.04 3.95 4.02 1zlwM1 SER 215 HB3 0.18 -0.03 -0.11 -0.04 3.93 3.93 1zlwM1 ASN 216 H -0.12 0.15 -0.96 -0.55 8.53 7.05 1zlwM1 ASN 216 HA -0.05 -0.03 0.16 -0.75 4.76 4.08 1zlwM1 ASN 216 HB2 -0.03 0.05 -0.04 -0.04 2.88 2.82 1zlwM1 ASN 216 HB3 -0.02 0.14 -0.08 -0.04 2.79 2.79 1zlwM1 ASN 216 HD21 -0.01 -0.07 0.06 -0.04 7.03 6.97 1zlwM1 ASN 216 HD22 -0.01 0.06 0.11 -0.04 7.74 7.86 1zlwM1 THR 217 H -0.01 0.35 -0.22 -0.55 8.28 7.85 1zlwM1 THR 217 HA -0.00 0.26 1.01 -0.75 4.39 4.91 1zlwM1 THR 217 HB 0.10 -0.09 0.04 -0.04 4.32 4.33 1zlwM1 THR 217 HG23 -0.01 0.01 -0.28 -0.04 1.22 0.90 1zlwM1 LYS 218 H -0.02 0.29 0.16 -0.55 8.42 8.29 1zlwM1 LYS 218 HA -0.04 0.28 0.82 -0.75 4.32 4.62 1zlwM1 LYS 218 HB2 -0.03 -0.00 -0.02 -0.04 1.87 1.78 1zlwM1 LYS 218 HB3 -0.04 -0.02 -0.05 -0.04 1.79 1.63 1zlwM1 LYS 218 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.26 1zlwM1 LYS 218 HG3 -0.03 0.03 -0.33 -0.04 1.46 1.09 1zlwM1 LYS 218 HD2 -0.02 0.03 -0.38 -0.04 1.69 1.27 1zlwM1 LYS 218 HD3 -0.02 0.02 -0.11 -0.04 1.68 1.53 1zlwM1 LYS 218 HE2 -0.03 -0.01 -0.13 -0.04 2.99 2.78 1zlwM1 LYS 218 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.86 1zlwM1 VAL 219 H -0.07 0.41 0.08 -0.55 8.24 8.10 1zlwM1 VAL 219 HA -0.06 0.11 0.87 -0.75 4.13 4.29 1zlwM1 VAL 219 HB -0.10 -0.04 0.03 -0.04 2.12 1.97 1zlwM1 VAL 219 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 1zlwM1 VAL 219 HG23 -0.06 -0.01 -0.35 -0.04 0.95 0.48 1zlwM1 ASP 220 H -0.06 0.14 0.15 -0.55 8.40 8.08 1zlwM1 ASP 220 HA -0.12 0.44 1.00 -0.75 4.63 5.19 1zlwM1 ASP 220 HB2 -0.05 -0.01 0.06 -0.04 2.71 2.67 1zlwM1 ASP 220 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.56 1zlwM1 LYS 221 H -0.11 0.15 0.21 -0.55 8.42 8.11 1zlwM1 LYS 221 HA -0.05 0.13 0.82 -0.75 4.32 4.47 1zlwM1 LYS 221 HB2 -0.10 0.10 -0.34 -0.04 1.87 1.48 1zlwM1 LYS 221 HB3 -0.15 -0.10 -0.01 -0.04 1.79 1.49 1zlwM1 LYS 221 HG2 -0.04 -0.15 -0.13 -0.04 1.46 1.10 1zlwM1 LYS 221 HG3 -0.01 0.13 -0.41 -0.04 1.46 1.13 1zlwM1 LYS 221 HD2 0.02 0.04 0.02 -0.04 1.69 1.72 1zlwM1 LYS 221 HD3 -0.01 -0.10 0.15 -0.04 1.68 1.68 1zlwM1 LYS 221 HE2 -0.06 0.10 -0.01 -0.04 2.99 2.97 1zlwM1 LYS 221 HE3 -0.08 -0.10 -0.20 -0.04 2.99 2.57 1zlwM1 LYS 222 H 0.00 0.17 0.17 -0.55 8.42 8.21 1zlwM1 LYS 222 HA 0.06 0.16 0.73 -0.75 4.32 4.52 1zlwM1 LYS 222 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 1zlwM1 LYS 222 HB3 0.03 0.01 0.12 -0.04 1.79 1.91 1zlwM1 LYS 222 HG2 0.07 0.01 -0.00 -0.04 1.46 1.49 1zlwM1 LYS 222 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.42 1zlwM1 LYS 222 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 1zlwM1 LYS 222 HD3 0.05 -0.03 -0.18 -0.04 1.68 1.48 1zlwM1 LYS 222 HE2 0.07 0.02 -0.15 -0.04 2.99 2.89 1zlwM1 LYS 222 HE3 0.04 0.01 -0.05 -0.04 2.99 2.94 1zlwM1 VAL 225 H 0.16 0.44 0.22 -0.55 8.24 8.51 1zlwM1 VAL 225 HA 0.10 0.14 0.88 -0.75 4.13 4.50 1zlwM1 VAL 225 HB 0.28 0.01 0.10 -0.04 2.12 2.47 1zlwM1 VAL 225 HG13 0.15 -0.02 0.00 -0.04 0.97 1.07 1zlwM1 VAL 225 HG23 0.13 0.04 -0.11 -0.04 0.95 0.97 1zlwM1 GLU 226 H 0.08 0.15 0.06 -0.55 8.60 8.34 1zlwM1 GLU 226 HA 0.10 0.21 0.83 -0.75 4.29 4.69 1zlwM1 PRO 227 HA 0.04 0.11 0.07 -0.51 4.44 4.15 1zlwM1 PRO 227 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 1zlwM1 PRO 227 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 1zlwM1 PRO 227 HG2 0.04 0.01 0.03 -0.04 2.03 2.07 1zlwM1 PRO 227 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 1zlwM1 PRO 227 HD2 0.05 0.09 0.09 -0.04 3.68 3.87 1zlwM1 PRO 227 HD3 0.07 0.19 0.16 -0.04 3.65 4.03