============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 10 1.000 -10.617 6.702 -7.124 -99.200 -91.000 PHE 26 1.000 -6.885 11.603 1.511 -99.200 -91.000 TYR 33 0.840 -9.563 -1.041 -3.150 -99.200 -91.000 PHE 45 1.000 -0.327 2.482 -14.420 -99.200 -91.000 TYR 46 0.840 0.851 0.436 -9.792 -99.200 -91.000 PHE 55 1.000 3.761 3.937 -6.060 -99.200 -91.000 TRP 56 1.040 3.675 4.678 2.383 -99.200 -91.000 TRP6 56 1.020 5.324 3.274 3.319 -99.200 -91.000 PHE 60 1.000 -1.784 -4.925 5.091 -99.200 -91.000 PHE 67 1.000 6.030 -8.573 3.818 -99.200 -91.000 TYR 68 0.840 -1.783 -11.305 5.837 -99.200 -91.000 TRP 69 1.040 -1.403 -8.607 -2.028 -99.200 -91.000 TRP6 69 1.020 0.090 -7.085 -3.038 -99.200 -91.000 TYR 86 0.840 7.062 -7.420 -9.682 -99.200 -91.000 TRP 87 1.040 8.805 -10.003 -1.585 -99.200 -91.000 TRP6 87 1.020 8.139 -8.378 -0.009 -99.200 -91.000 TYR 102 0.840 10.220 2.021 -0.020 -99.200 -91.000 PHE 103 1.000 6.913 0.438 -8.054 -99.200 -91.000 TRP 114 1.040 6.833 -5.367 -4.701 -99.200 -91.000 TRP6 114 1.020 5.725 -7.420 -4.351 -99.200 -91.000 PHE 125 1.000 -1.678 8.364 0.284 -99.200 -91.000 HIS 130 0.900 -15.468 -2.151 -3.734 -99.200 -91.000 TYR 132 0.840 -18.161 -7.092 -9.798 -99.200 -91.000 HIS 136 0.900 -30.006 -8.198 -15.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wk1A20 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.60 1wk1A20 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 1wk1A20 SER 2 H 0.00 0.12 0.07 -0.55 8.46 8.11 1wk1A20 SER 2 HA 0.01 0.15 0.88 -0.75 4.49 4.78 1wk1A20 SER 2 HB2 0.01 -0.09 -0.00 -0.04 3.95 3.83 1wk1A20 SER 2 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 1wk1A20 SER 3 H 0.01 0.16 0.12 -0.55 8.46 8.20 1wk1A20 SER 3 HA 0.01 0.12 0.47 -0.75 4.49 4.33 1wk1A20 SER 3 HB2 0.01 0.04 0.08 -0.04 3.95 4.03 1wk1A20 SER 3 HB3 0.01 -0.04 0.10 -0.04 3.93 3.95 1wk1A20 GLY 4 H 0.01 0.01 -0.11 -0.55 8.43 7.79 1wk1A20 GLY 4 HA2 0.02 0.02 0.22 -0.51 4.01 3.76 1wk1A20 GLY 4 HA3 0.01 0.16 0.53 -0.51 4.01 4.20 1wk1A20 SER 5 H 0.02 0.14 0.03 -0.55 8.46 8.10 1wk1A20 SER 5 HA 0.02 0.17 0.77 -0.75 4.49 4.69 1wk1A20 SER 5 HB2 0.02 -0.02 0.21 -0.04 3.95 4.11 1wk1A20 SER 5 HB3 0.02 0.06 0.10 -0.04 3.93 4.08 1wk1A20 SER 6 H 0.02 0.44 0.16 -0.55 8.46 8.54 1wk1A20 SER 6 HA 0.05 0.11 0.48 -0.75 4.49 4.37 1wk1A20 SER 6 HB2 0.05 -0.03 -0.30 -0.04 3.95 3.62 1wk1A20 SER 6 HB3 0.06 0.00 -0.09 -0.04 3.93 3.86 1wk1A20 GLY 7 H 0.01 0.16 -0.06 -0.55 8.43 8.00 1wk1A20 GLY 7 HA2 0.00 0.20 0.81 -0.51 4.01 4.51 1wk1A20 GLY 7 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.81 1wk1A20 VAL 8 H -0.05 0.13 0.08 -0.55 8.24 7.85 1wk1A20 VAL 8 HA -0.04 -0.00 0.43 -0.75 4.13 3.76 1wk1A20 VAL 8 HB 0.15 -0.02 0.08 -0.04 2.12 2.29 1wk1A20 VAL 8 HG13 -0.25 -0.00 -0.06 -0.04 0.97 0.62 1wk1A20 VAL 8 HG23 0.01 0.01 -0.05 -0.04 0.95 0.89 1wk1A20 LYS 9 H -0.10 0.06 0.20 -0.55 8.42 8.02 1wk1A20 LYS 9 HA -0.08 0.05 0.37 -0.75 4.32 3.90 1wk1A20 LYS 9 HB2 -0.07 -0.05 0.03 -0.04 1.87 1.74 1wk1A20 LYS 9 HB3 -0.01 0.07 0.05 -0.04 1.79 1.85 1wk1A20 LYS 9 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 1wk1A20 LYS 9 HG3 -0.05 -0.02 0.09 -0.04 1.46 1.45 1wk1A20 LYS 9 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1wk1A20 LYS 9 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 1wk1A20 LYS 9 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1wk1A20 LYS 9 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1wk1A20 PHE 10 H 0.14 0.10 0.14 -0.55 8.34 8.17 1wk1A20 PHE 10 HA 0.01 0.23 0.87 -0.75 4.62 4.99 1wk1A20 PHE 10 HB2 0.00 -0.02 0.06 -0.04 3.15 3.15 1wk1A20 PHE 10 HB3 -0.00 -0.04 0.14 -0.04 3.06 3.12 1wk1A20 PHE 10 HD2 -0.02 -0.01 -0.29 -0.04 7.28 6.92 1wk1A20 PHE 10 HE2 -0.02 -0.01 -0.21 -0.04 7.38 7.10 1wk1A20 PHE 10 HZ -0.00 0.15 -0.17 -0.04 7.32 7.26 1wk1A20 LEU 11 H 0.24 0.61 0.27 -0.55 8.37 8.95 1wk1A20 LEU 11 HA 0.23 -0.01 0.27 -0.75 4.35 4.09 1wk1A20 LEU 11 HB2 0.13 0.06 -0.23 -0.04 1.64 1.56 1wk1A20 LEU 11 HB3 0.24 0.01 0.20 -0.04 1.64 2.05 1wk1A20 LEU 11 HG 0.12 -0.04 0.05 -0.04 1.64 1.73 1wk1A20 LEU 11 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 1wk1A20 LEU 11 HD23 0.22 -0.00 0.03 -0.04 0.89 1.10 1wk1A20 THR 12 H 0.04 0.05 -0.63 -0.55 8.28 7.19 1wk1A20 THR 12 HA -0.04 0.16 0.79 -0.75 4.39 4.55 1wk1A20 THR 12 HB -0.06 -0.00 -0.12 -0.04 4.32 4.09 1wk1A20 THR 12 HG23 0.03 0.07 -0.14 -0.04 1.22 1.14 1wk1A20 VAL 13 H -0.18 0.18 0.03 -0.55 8.24 7.72 1wk1A20 VAL 13 HA -0.26 0.20 0.47 -0.75 4.13 3.79 1wk1A20 VAL 13 HB -0.22 0.00 0.12 -0.04 2.12 1.99 1wk1A20 VAL 13 HG13 -0.17 -0.00 -0.28 -0.04 0.97 0.47 1wk1A20 VAL 13 HG23 -0.61 0.01 -0.16 -0.04 0.95 0.16 1wk1A20 ASN 14 H -0.29 0.48 0.34 -0.55 8.53 8.51 1wk1A20 ASN 14 HA -0.18 0.01 0.53 -0.75 4.76 4.37 1wk1A20 ASN 14 HB2 -0.59 0.04 0.14 -0.04 2.88 2.42 1wk1A20 ASN 14 HB3 -0.28 -0.08 0.06 -0.04 2.79 2.44 1wk1A20 ASN 14 HD21 -0.75 -0.05 0.04 -0.04 7.03 6.23 1wk1A20 ASN 14 HD22 -0.24 -0.07 0.07 -0.04 7.74 7.46 1wk1A20 ASP 15 H -0.12 0.14 0.18 -0.55 8.40 8.05 1wk1A20 ASP 15 HA -0.07 0.09 0.28 -0.75 4.63 4.17 1wk1A20 ASP 15 HB2 -0.05 0.02 0.02 -0.04 2.71 2.66 1wk1A20 ASP 15 HB3 -0.06 0.05 0.14 -0.04 2.70 2.78 1wk1A20 ASP 16 H -0.12 -0.03 -0.24 -0.55 8.40 7.46 1wk1A20 ASP 16 HA -0.04 -0.05 0.29 -0.75 4.63 4.08 1wk1A20 ASP 16 HB2 -0.25 -0.03 -0.01 -0.04 2.71 2.38 1wk1A20 ASP 16 HB3 -0.12 0.05 -0.09 -0.04 2.70 2.50 1wk1A20 ILE 17 H 0.03 0.02 0.15 -0.55 8.25 7.89 1wk1A20 ILE 17 HA 0.19 0.19 0.32 -0.75 4.18 4.12 1wk1A20 ILE 17 HB 0.09 -0.07 -0.60 -0.04 1.89 1.27 1wk1A20 ILE 17 HG12 0.03 -0.05 0.10 -0.04 1.49 1.53 1wk1A20 ILE 17 HG13 0.05 -0.06 0.03 -0.04 1.21 1.19 1wk1A20 ILE 17 HG23 0.03 0.03 -0.04 -0.04 0.93 0.91 1wk1A20 ILE 17 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 1wk1A20 LEU 18 H 0.32 0.77 0.19 -0.55 8.37 9.10 1wk1A20 LEU 18 HA 0.07 0.05 0.63 -0.75 4.35 4.34 1wk1A20 LEU 18 HB2 -0.09 0.02 -0.14 -0.04 1.64 1.39 1wk1A20 LEU 18 HB3 -0.10 -0.12 -0.23 -0.04 1.64 1.15 1wk1A20 LEU 18 HG 0.09 0.02 -0.71 -0.04 1.64 1.01 1wk1A20 LEU 18 HD13 0.00 0.01 -0.16 -0.04 0.93 0.75 1wk1A20 LEU 18 HD23 0.02 0.03 0.07 -0.04 0.89 0.97 1wk1A20 SER 19 H 0.01 0.11 0.02 -0.55 8.46 8.05 1wk1A20 SER 19 HA 0.13 0.36 0.09 -0.75 4.49 4.32 1wk1A20 SER 19 HB2 -0.13 -0.15 0.01 -0.04 3.95 3.64 1wk1A20 SER 19 HB3 -0.12 0.08 -0.15 -0.04 3.93 3.70 1wk1A20 MET 20 H -0.71 0.15 0.05 -0.55 8.47 7.42 1wk1A20 MET 20 HA -0.99 0.09 0.48 -0.75 4.52 3.35 1wk1A20 MET 20 HB2 -1.22 -0.02 0.26 -0.04 2.15 1.13 1wk1A20 MET 20 HB3 -0.53 0.05 0.17 -0.04 2.03 1.69 1wk1A20 MET 20 HG2 -0.69 0.02 0.15 -0.04 2.63 2.07 1wk1A20 MET 20 HG3 -0.60 -0.01 0.14 -0.04 2.56 2.04 1wk1A20 MET 20 HE3 0.07 0.03 0.00 -0.04 2.10 2.15 1wk1A20 PRO 21 HA -0.21 0.09 0.41 -0.51 4.44 4.21 1wk1A20 PRO 21 HB2 -0.13 0.05 -0.03 -0.04 2.28 2.13 1wk1A20 PRO 21 HB3 -0.18 0.04 0.11 -0.04 2.02 1.94 1wk1A20 PRO 21 HG2 -0.15 -0.02 0.03 -0.04 2.03 1.85 1wk1A20 PRO 21 HG3 -0.16 0.08 0.13 -0.04 2.03 2.04 1wk1A20 PRO 21 HD2 -0.31 -0.08 0.11 -0.04 3.68 3.36 1wk1A20 PRO 21 HD3 -0.32 0.08 0.30 -0.04 3.65 3.66 1wk1A20 GLN 22 H -0.21 0.11 -0.64 -0.55 8.47 7.18 1wk1A20 GLN 22 HA -0.07 0.14 0.56 -0.75 4.36 4.24 1wk1A20 GLN 22 HB2 -0.11 -0.04 -0.02 -0.04 2.15 1.94 1wk1A20 GLN 22 HB3 -0.05 0.05 -0.02 -0.04 2.02 1.95 1wk1A20 GLN 22 HG2 -0.07 -0.04 -0.10 -0.04 2.40 2.15 1wk1A20 GLN 22 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.31 1wk1A20 GLN 22 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1wk1A20 GLN 22 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1wk1A20 ALA 23 H -0.34 0.56 -0.25 -0.55 8.40 7.82 1wk1A20 ALA 23 HA -0.74 0.08 0.48 -0.75 4.34 3.41 1wk1A20 ALA 23 HB3 -1.31 0.10 0.07 -0.04 1.41 0.23 1wk1A20 ARG 24 H -0.24 0.52 0.10 -0.55 8.46 8.29 1wk1A20 ARG 24 HA 0.05 -0.08 0.31 -0.75 4.34 3.87 1wk1A20 ARG 24 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 1wk1A20 ARG 24 HB3 -0.07 0.05 0.14 -0.04 1.80 1.88 1wk1A20 ARG 24 HG2 -0.17 0.13 0.12 -0.04 1.67 1.71 1wk1A20 ARG 24 HG3 -0.09 0.04 -0.16 -0.04 1.67 1.42 1wk1A20 ARG 24 HD2 -0.20 -0.02 -0.03 -0.04 3.22 2.92 1wk1A20 ARG 24 HD3 -0.26 0.01 -0.12 -0.04 3.22 2.81 1wk1A20 ASN 25 H -0.07 0.17 -0.79 -0.55 8.53 7.30 1wk1A20 ASN 25 HA 0.00 0.02 0.36 -0.75 4.76 4.39 1wk1A20 ASN 25 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.86 1wk1A20 ASN 25 HB3 -0.02 0.13 0.01 -0.04 2.79 2.87 1wk1A20 ASN 25 HD21 0.03 0.09 0.00 -0.04 7.03 7.12 1wk1A20 ASN 25 HD22 0.04 -0.05 -0.08 -0.04 7.74 7.61 1wk1A20 PHE 26 H 0.14 0.43 -0.26 -0.55 8.34 8.10 1wk1A20 PHE 26 HA 0.04 0.03 0.47 -0.75 4.62 4.41 1wk1A20 PHE 26 HB2 0.07 0.11 0.16 -0.04 3.15 3.45 1wk1A20 PHE 26 HB3 0.18 0.01 0.22 -0.04 3.06 3.43 1wk1A20 PHE 26 HD2 0.16 -0.00 -0.13 -0.04 7.28 7.26 1wk1A20 PHE 26 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.28 1wk1A20 PHE 26 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1wk1A20 CYS 27 H 0.44 0.44 -0.06 -0.55 8.50 8.78 1wk1A20 CYS 27 HA 0.23 0.01 0.19 -0.75 4.58 4.25 1wk1A20 CYS 27 HB2 0.23 0.07 -0.09 -0.04 2.97 3.15 1wk1A20 CYS 27 HB3 0.21 -0.10 -0.38 -0.04 2.97 2.65 1wk1A20 ALA 28 H 0.09 0.32 -0.64 -0.55 8.40 7.64 1wk1A20 ALA 28 HA 0.09 0.24 0.56 -0.75 4.34 4.48 1wk1A20 ALA 28 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 1wk1A20 SER 29 H -0.06 0.44 -0.00 -0.55 8.46 8.30 1wk1A20 SER 29 HA -0.06 -0.01 0.40 -0.75 4.49 4.07 1wk1A20 SER 29 HB2 -0.10 0.10 0.22 -0.04 3.95 4.13 1wk1A20 SER 29 HB3 -0.31 -0.02 0.14 -0.04 3.93 3.70 1wk1A20 ALA 30 H -0.28 0.49 -0.22 -0.55 8.40 7.84 1wk1A20 ALA 30 HA -0.16 0.00 0.40 -0.75 4.34 3.83 1wk1A20 ALA 30 HB3 -0.24 -0.03 -0.03 -0.04 1.41 1.07 1wk1A20 GLY 31 H -0.00 0.30 -0.21 -0.55 8.43 7.97 1wk1A20 GLY 31 HA2 0.06 0.07 0.29 -0.51 4.01 3.92 1wk1A20 GLY 31 HA3 0.10 0.11 0.94 -0.51 4.01 4.65 1wk1A20 GLY 32 H 0.11 0.45 0.31 -0.55 8.43 8.75 1wk1A20 GLY 32 HA2 0.15 0.08 0.52 -0.51 4.01 4.25 1wk1A20 GLY 32 HA3 0.27 -0.09 0.21 -0.51 4.01 3.90 1wk1A20 TYR 33 H -0.12 0.42 0.28 -0.55 8.29 8.32 1wk1A20 TYR 33 HA 0.14 0.02 0.49 -0.75 4.56 4.45 1wk1A20 TYR 33 HB2 0.12 -0.10 -0.04 -0.04 3.06 3.01 1wk1A20 TYR 33 HB3 0.07 0.06 -0.16 -0.04 2.98 2.91 1wk1A20 TYR 33 HD2 0.04 0.11 -0.28 -0.04 7.15 6.98 1wk1A20 TYR 33 HE2 -0.06 -0.13 -0.28 -0.04 6.85 6.34 1wk1A20 LEU 34 H 0.29 0.07 0.10 -0.55 8.37 8.28 1wk1A20 LEU 34 HA 0.28 0.21 0.43 -0.75 4.35 4.52 1wk1A20 LEU 34 HB2 0.31 -0.06 0.06 -0.04 1.64 1.91 1wk1A20 LEU 34 HB3 0.30 0.04 -0.16 -0.04 1.64 1.78 1wk1A20 LEU 34 HG 0.19 -0.09 0.04 -0.04 1.64 1.74 1wk1A20 LEU 34 HD13 0.14 0.04 -0.06 -0.04 0.93 1.00 1wk1A20 LEU 34 HD23 0.32 0.02 -0.09 -0.04 0.89 1.10 1wk1A20 ALA 35 H 0.26 0.35 0.30 -0.55 8.40 8.76 1wk1A20 ALA 35 HA 0.19 0.12 0.64 -0.75 4.34 4.54 1wk1A20 ALA 35 HB3 0.28 0.03 0.00 -0.04 1.41 1.68 1wk1A20 ASP 36 H 0.23 0.15 0.18 -0.55 8.40 8.41 1wk1A20 ASP 36 HA 0.25 0.03 0.62 -0.75 4.63 4.78 1wk1A20 ASP 36 HB2 -0.32 -0.19 0.09 -0.04 2.71 2.25 1wk1A20 ASP 36 HB3 -0.10 0.10 0.10 -0.04 2.70 2.76 1wk1A20 ASP 37 H -0.31 0.14 0.08 -0.55 8.40 7.76 1wk1A20 ASP 37 HA 0.46 0.25 0.66 -0.75 4.63 5.24 1wk1A20 ASP 37 HB2 0.44 0.01 -0.16 -0.04 2.71 2.96 1wk1A20 ASP 37 HB3 0.89 -0.02 0.05 -0.04 2.70 3.58 1wk1A20 LEU 38 H -0.18 0.14 -0.11 -0.55 8.37 7.68 1wk1A20 LEU 38 HA 0.11 0.18 0.85 -0.75 4.35 4.74 1wk1A20 LEU 38 HB2 -0.14 0.04 0.07 -0.04 1.64 1.57 1wk1A20 LEU 38 HB3 -0.30 0.05 0.04 -0.04 1.64 1.38 1wk1A20 LEU 38 HG -0.34 -0.01 0.14 -0.04 1.64 1.40 1wk1A20 LEU 38 HD13 -0.35 0.03 0.03 -0.04 0.93 0.61 1wk1A20 LEU 38 HD23 -1.91 -0.07 0.03 -0.04 0.89 -1.10 1wk1A20 GLY 39 H 0.16 0.27 -0.08 -0.55 8.43 8.23 1wk1A20 GLY 39 HA2 0.04 0.07 0.38 -0.51 4.01 3.99 1wk1A20 GLY 39 HA3 0.06 0.16 0.60 -0.51 4.01 4.32 1wk1A20 ASP 40 H 0.06 0.25 0.13 -0.55 8.40 8.30 1wk1A20 ASP 40 HA 0.18 0.10 0.34 -0.75 4.63 4.49 1wk1A20 ASP 40 HB2 0.04 0.01 0.05 -0.04 2.71 2.77 1wk1A20 ASP 40 HB3 0.06 0.08 0.06 -0.04 2.70 2.87 1wk1A20 ASP 41 H 0.05 0.00 -0.54 -0.55 8.40 7.37 1wk1A20 ASP 41 HA 0.04 0.16 0.58 -0.75 4.63 4.65 1wk1A20 ASP 41 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.66 1wk1A20 ASP 41 HB3 -0.00 0.07 0.00 -0.04 2.70 2.73 1wk1A20 LYS 42 H 0.07 0.03 -0.16 -0.55 8.42 7.81 1wk1A20 LYS 42 HA 0.01 0.10 0.39 -0.75 4.32 4.07 1wk1A20 LYS 42 HB2 0.09 -0.04 -0.06 -0.04 1.87 1.82 1wk1A20 LYS 42 HB3 0.22 -0.05 -0.26 -0.04 1.79 1.66 1wk1A20 LYS 42 HG2 0.22 -0.05 -0.23 -0.04 1.46 1.36 1wk1A20 LYS 42 HG3 0.25 0.06 -0.07 -0.04 1.46 1.65 1wk1A20 LYS 42 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 1wk1A20 LYS 42 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 1wk1A20 LYS 42 HE2 0.14 -0.02 -0.02 -0.04 2.99 3.04 1wk1A20 LYS 42 HE3 0.13 0.03 -0.01 -0.04 2.99 3.09 1wk1A20 ASN 43 H 0.19 0.61 -0.15 -0.55 8.53 8.63 1wk1A20 ASN 43 HA 0.49 0.08 0.39 -0.75 4.76 4.96 1wk1A20 ASN 43 HB2 0.14 0.05 -0.00 -0.04 2.88 3.02 1wk1A20 ASN 43 HB3 0.02 0.00 -0.02 -0.04 2.79 2.74 1wk1A20 ASN 43 HD21 -0.91 0.21 0.01 -0.04 7.03 6.30 1wk1A20 ASN 43 HD22 -0.72 -0.05 -0.02 -0.04 7.74 6.91 1wk1A20 ASN 44 H 0.07 0.30 -0.30 -0.55 8.53 8.06 1wk1A20 ASN 44 HA 0.02 0.03 0.34 -0.75 4.76 4.40 1wk1A20 ASN 44 HB2 0.05 0.06 0.19 -0.04 2.88 3.14 1wk1A20 ASN 44 HB3 0.03 -0.02 -0.01 -0.04 2.79 2.76 1wk1A20 ASN 44 HD21 0.03 -0.07 0.00 -0.04 7.03 6.95 1wk1A20 ASN 44 HD22 0.03 -0.12 0.02 -0.04 7.74 7.63 1wk1A20 PHE 45 H 0.11 0.37 -0.44 -0.55 8.34 7.82 1wk1A20 PHE 45 HA -0.09 0.02 0.41 -0.75 4.62 4.21 1wk1A20 PHE 45 HB2 -0.14 -0.03 0.10 -0.04 3.15 3.03 1wk1A20 PHE 45 HB3 -0.30 0.16 0.16 -0.04 3.06 3.03 1wk1A20 PHE 45 HD2 -0.52 0.01 0.02 -0.04 7.28 6.76 1wk1A20 PHE 45 HE2 -0.16 -0.02 0.00 -0.04 7.38 7.17 1wk1A20 PHE 45 HZ -0.08 0.14 0.05 -0.04 7.32 7.39 1wk1A20 TYR 46 H -0.10 0.33 -0.30 -0.55 8.29 7.66 1wk1A20 TYR 46 HA -0.66 0.04 0.42 -0.75 4.56 3.62 1wk1A20 TYR 46 HB2 0.00 0.09 0.16 -0.04 3.06 3.28 1wk1A20 TYR 46 HB3 -0.60 -0.02 -0.08 -0.04 2.98 2.24 1wk1A20 TYR 46 HD2 -0.04 -0.06 -0.10 -0.04 7.15 6.91 1wk1A20 TYR 46 HE2 0.20 -0.00 -0.06 -0.04 6.85 6.95 1wk1A20 SER 47 H 0.14 0.66 -0.01 -0.55 8.46 8.70 1wk1A20 SER 47 HA 0.27 0.05 0.24 -0.75 4.49 4.29 1wk1A20 SER 47 HB2 0.19 -0.01 0.07 -0.04 3.95 4.16 1wk1A20 SER 47 HB3 0.06 0.09 0.03 -0.04 3.93 4.07 1wk1A20 SER 48 H -0.09 0.20 -0.91 -0.55 8.46 7.10 1wk1A20 SER 48 HA -0.03 0.08 0.53 -0.75 4.49 4.32 1wk1A20 SER 48 HB2 -0.03 0.07 0.09 -0.04 3.95 4.04 1wk1A20 SER 48 HB3 -0.11 -0.00 0.19 -0.04 3.93 3.97 1wk1A20 ILE 49 H -0.30 0.40 0.15 -0.55 8.25 7.95 1wk1A20 ILE 49 HA -0.14 0.01 0.41 -0.75 4.18 3.70 1wk1A20 ILE 49 HB -0.23 -0.06 0.15 -0.04 1.89 1.71 1wk1A20 ILE 49 HG12 -0.85 0.17 0.14 -0.04 1.49 0.91 1wk1A20 ILE 49 HG13 -0.41 0.11 -0.25 -0.04 1.21 0.62 1wk1A20 ILE 49 HG23 -0.31 -0.01 0.11 -0.04 0.93 0.68 1wk1A20 ILE 49 HD13 -0.41 -0.04 -0.07 -0.04 0.88 0.32 1wk1A20 ALA 50 H -0.19 0.43 -0.93 -0.55 8.40 7.16 1wk1A20 ALA 50 HA -0.17 0.06 0.56 -0.75 4.34 4.03 1wk1A20 ALA 50 HB3 -0.15 -0.02 -0.07 -0.04 1.41 1.12 1wk1A20 ALA 51 H -0.07 0.31 -0.57 -0.55 8.40 7.53 1wk1A20 ALA 51 HA 0.01 0.04 0.35 -0.75 4.34 3.99 1wk1A20 ALA 51 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1wk1A20 ASN 52 H 0.04 0.26 0.04 -0.55 8.53 8.33 1wk1A20 ASN 52 HA 0.05 -0.08 0.11 -0.75 4.76 4.08 1wk1A20 ASN 52 HB2 0.02 -0.07 0.16 -0.04 2.88 2.94 1wk1A20 ASN 52 HB3 0.02 -0.02 -0.05 -0.04 2.79 2.69 1wk1A20 ASN 52 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 1wk1A20 ASN 52 HD22 0.00 -0.11 0.19 -0.04 7.74 7.78 1wk1A20 THR 53 H 0.08 0.68 -0.34 -0.55 8.28 8.15 1wk1A20 THR 53 HA 0.04 0.12 0.89 -0.75 4.39 4.68 1wk1A20 THR 53 HB -0.01 -0.06 -0.09 -0.04 4.32 4.12 1wk1A20 THR 53 HG23 -0.02 -0.04 -0.15 -0.04 1.22 0.97 1wk1A20 GLN 54 H 0.06 0.21 0.10 -0.55 8.47 8.30 1wk1A20 GLN 54 HA 0.22 0.40 1.12 -0.75 4.36 5.34 1wk1A20 GLN 54 HB2 -0.08 0.01 0.15 -0.04 2.15 2.19 1wk1A20 GLN 54 HB3 -0.01 0.04 -0.04 -0.04 2.02 1.98 1wk1A20 GLN 54 HG2 0.19 -0.09 -0.01 -0.04 2.40 2.44 1wk1A20 GLN 54 HG3 0.08 -0.06 -0.18 -0.04 2.39 2.18 1wk1A20 GLN 54 HE21 -0.12 -0.01 -0.04 -0.04 6.97 6.76 1wk1A20 GLN 54 HE22 -0.26 0.04 -0.05 -0.04 7.69 7.38 1wk1A20 PHE 55 H 0.06 0.33 0.23 -0.55 8.34 8.40 1wk1A20 PHE 55 HA -0.17 0.32 0.90 -0.75 4.62 4.93 1wk1A20 PHE 55 HB2 0.06 -0.02 -0.29 -0.04 3.15 2.86 1wk1A20 PHE 55 HB3 -0.04 -0.03 -0.35 -0.04 3.06 2.59 1wk1A20 PHE 55 HD2 -0.02 0.02 -0.16 -0.04 7.28 7.08 1wk1A20 PHE 55 HE2 -0.56 0.02 -0.11 -0.04 7.38 6.69 1wk1A20 PHE 55 HZ -0.90 -0.05 -0.12 -0.04 7.32 6.20 1wk1A20 TRP 56 H 0.30 0.72 0.40 -0.55 7.97 8.84 1wk1A20 TRP 56 HA 0.05 0.08 0.71 -0.75 4.62 4.70 1wk1A20 TRP 56 HB2 0.16 -0.05 0.14 -0.04 3.23 3.44 1wk1A20 TRP 56 HB3 0.07 0.03 0.18 -0.04 3.23 3.47 1wk1A20 TRP 56 HD1 0.05 0.18 -0.05 -0.04 7.22 7.35 1wk1A20 TRP 56 HE1 -0.01 0.09 0.03 -0.04 10.20 10.26 1wk1A20 TRP 56 HE3 0.08 0.30 -0.03 -0.04 7.59 7.90 1wk1A20 TRP 56 HZ2 -0.04 0.03 0.03 -0.04 7.44 7.42 1wk1A20 TRP 56 HZ3 0.15 -0.04 -0.46 -0.04 7.13 6.74 1wk1A20 TRP 56 HH2 0.01 0.10 -0.17 -0.04 7.19 7.09 1wk1A20 ILE 57 H 0.36 0.41 0.37 -0.55 8.25 8.84 1wk1A20 ILE 57 HA 0.21 0.22 0.89 -0.75 4.18 4.74 1wk1A20 ILE 57 HB 0.15 -0.13 0.12 -0.04 1.89 1.99 1wk1A20 ILE 57 HG12 -0.04 0.19 -0.10 -0.04 1.49 1.50 1wk1A20 ILE 57 HG13 -0.13 -0.06 -0.08 -0.04 1.21 0.90 1wk1A20 ILE 57 HG23 -0.14 0.02 -0.23 -0.04 0.93 0.53 1wk1A20 ILE 57 HD13 -0.57 -0.02 -0.20 -0.04 0.88 0.06 1wk1A20 GLY 58 H 0.34 0.44 0.20 -0.55 8.43 8.86 1wk1A20 GLY 58 HA2 0.35 0.06 0.42 -0.51 4.01 4.33 1wk1A20 GLY 58 HA3 0.53 0.02 0.29 -0.51 4.01 4.34 1wk1A20 LEU 59 H -0.03 -0.05 -0.39 -0.55 8.37 7.36 1wk1A20 LEU 59 HA -1.01 0.38 0.64 -0.75 4.35 3.61 1wk1A20 LEU 59 HB2 -1.28 -0.09 0.03 -0.04 1.64 0.25 1wk1A20 LEU 59 HB3 -0.74 -0.02 0.02 -0.04 1.64 0.87 1wk1A20 LEU 59 HG -0.72 0.02 -0.17 -0.04 1.64 0.73 1wk1A20 LEU 59 HD13 -1.54 0.03 -0.07 -0.04 0.93 -0.69 1wk1A20 LEU 59 HD23 -2.18 -0.01 -0.10 -0.04 0.89 -1.43 1wk1A20 PHE 60 H -0.55 0.50 0.38 -0.55 8.34 8.12 1wk1A20 PHE 60 HA 0.09 -0.04 0.75 -0.75 4.62 4.67 1wk1A20 PHE 60 HB2 -0.04 -0.00 0.05 -0.04 3.15 3.11 1wk1A20 PHE 60 HB3 -0.04 0.10 -0.22 -0.04 3.06 2.86 1wk1A20 PHE 60 HD2 -0.01 0.16 -0.46 -0.04 7.28 6.94 1wk1A20 PHE 60 HE2 -0.05 -0.07 -0.24 -0.04 7.38 6.98 1wk1A20 PHE 60 HZ -0.01 0.01 -0.14 -0.04 7.32 7.14 1wk1A20 LYS 61 H 0.28 0.29 0.10 -0.55 8.42 8.55 1wk1A20 LYS 61 HA -0.21 0.04 0.46 -0.75 4.32 3.86 1wk1A20 LYS 61 HB2 -0.36 0.13 0.14 -0.04 1.87 1.73 1wk1A20 LYS 61 HB3 -0.05 -0.16 0.05 -0.04 1.79 1.59 1wk1A20 LYS 61 HG2 -0.16 0.10 -0.21 -0.04 1.46 1.15 1wk1A20 LYS 61 HG3 -0.47 -0.08 -0.28 -0.04 1.46 0.60 1wk1A20 LYS 61 HD2 -0.18 0.00 0.04 -0.04 1.69 1.51 1wk1A20 LYS 61 HD3 -0.21 0.01 -0.04 -0.04 1.68 1.40 1wk1A20 LYS 61 HE2 -0.50 0.28 0.01 -0.04 2.99 2.73 1wk1A20 LYS 61 HE3 -1.57 -0.13 -0.08 -0.04 2.99 1.16 1wk1A20 ASN 62 H 0.00 0.63 0.24 -0.55 8.53 8.85 1wk1A20 ASN 62 HA 0.01 0.19 0.82 -0.75 4.76 5.02 1wk1A20 ASN 62 HB2 -0.46 0.12 0.02 -0.04 2.88 2.52 1wk1A20 ASN 62 HB3 -0.11 -0.19 0.04 -0.04 2.79 2.49 1wk1A20 ASN 62 HD21 -0.98 0.05 -0.05 -0.04 7.03 6.01 1wk1A20 ASN 62 HD22 -0.32 0.02 0.01 -0.04 7.74 7.41 1wk1A20 SER 63 H -0.09 0.15 0.12 -0.55 8.46 8.10 1wk1A20 SER 63 HA -0.05 0.12 0.31 -0.75 4.49 4.11 1wk1A20 SER 63 HB2 -0.06 -0.08 0.15 -0.04 3.95 3.92 1wk1A20 SER 63 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.89 1wk1A20 ASP 64 H -0.04 0.01 -0.14 -0.55 8.40 7.69 1wk1A20 ASP 64 HA -0.02 0.06 0.34 -0.75 4.63 4.27 1wk1A20 ASP 64 HB2 0.06 -0.14 0.06 -0.04 2.71 2.65 1wk1A20 ASP 64 HB3 0.02 0.06 0.00 -0.04 2.70 2.75 1wk1A20 GLY 65 H -0.01 -0.06 -0.27 -0.55 8.43 7.53 1wk1A20 GLY 65 HA2 -0.12 0.12 0.24 -0.51 4.01 3.75 1wk1A20 GLY 65 HA3 -0.08 0.17 0.81 -0.51 4.01 4.40 1wk1A20 GLN 66 H 0.05 -0.13 0.09 -0.55 8.47 7.93 1wk1A20 GLN 66 HA -0.17 0.25 0.85 -0.75 4.36 4.54 1wk1A20 GLN 66 HB2 0.07 -0.05 0.02 -0.04 2.15 2.14 1wk1A20 GLN 66 HB3 -0.13 0.06 0.12 -0.04 2.02 2.03 1wk1A20 GLN 66 HG2 -0.04 0.09 -0.19 -0.04 2.40 2.22 1wk1A20 GLN 66 HG3 0.03 -0.07 -0.09 -0.04 2.39 2.23 1wk1A20 GLN 66 HE21 -0.04 0.03 0.01 -0.04 6.97 6.94 1wk1A20 GLN 66 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1wk1A20 PHE 67 H -0.01 0.17 0.20 -0.55 8.34 8.15 1wk1A20 PHE 67 HA -0.01 0.21 0.65 -0.75 4.62 4.72 1wk1A20 PHE 67 HB2 -0.04 0.00 0.13 -0.04 3.15 3.20 1wk1A20 PHE 67 HB3 -0.26 -0.01 -0.02 -0.04 3.06 2.73 1wk1A20 PHE 67 HD2 -0.05 -0.05 -0.16 -0.04 7.28 6.98 1wk1A20 PHE 67 HE2 -0.22 0.12 -0.07 -0.04 7.38 7.18 1wk1A20 PHE 67 HZ -0.12 0.02 -0.06 -0.04 7.32 7.11 1wk1A20 TYR 68 H -0.29 0.63 0.34 -0.55 8.29 8.41 1wk1A20 TYR 68 HA -0.32 0.07 0.81 -0.75 4.56 4.37 1wk1A20 TYR 68 HB2 -0.84 0.06 -0.10 -0.04 3.06 2.14 1wk1A20 TYR 68 HB3 -0.24 -0.04 -0.25 -0.04 2.98 2.41 1wk1A20 TYR 68 HD2 -0.08 0.12 -0.36 -0.04 7.15 6.79 1wk1A20 TYR 68 HE2 -0.02 -0.03 -0.08 -0.04 6.85 6.68 1wk1A20 TRP 69 H 0.08 0.37 0.05 -0.55 7.97 7.92 1wk1A20 TRP 69 HA -0.12 0.29 0.84 -0.75 4.62 4.88 1wk1A20 TRP 69 HB2 0.03 -0.03 0.11 -0.04 3.23 3.29 1wk1A20 TRP 69 HB3 0.06 -0.00 -0.05 -0.04 3.23 3.20 1wk1A20 TRP 69 HD1 -0.00 0.27 -0.26 -0.04 7.22 7.18 1wk1A20 TRP 69 HE1 0.04 -0.07 -0.10 -0.04 10.20 10.03 1wk1A20 TRP 69 HE3 0.03 0.01 -0.13 -0.04 7.59 7.46 1wk1A20 TRP 69 HZ2 0.20 0.04 -0.10 -0.04 7.44 7.54 1wk1A20 TRP 69 HZ3 -0.05 -0.03 0.01 -0.04 7.13 7.03 1wk1A20 TRP 69 HH2 0.07 0.08 -0.14 -0.04 7.19 7.16 1wk1A20 ASP 70 H 0.42 0.17 0.21 -0.55 8.40 8.66 1wk1A20 ASP 70 HA 0.45 0.08 0.57 -0.75 4.63 4.97 1wk1A20 ASP 70 HB2 0.39 -0.04 0.21 -0.04 2.71 3.22 1wk1A20 ASP 70 HB3 0.31 -0.09 0.04 -0.04 2.70 2.91 1wk1A20 ARG 71 H 0.16 0.25 0.11 -0.55 8.46 8.44 1wk1A20 ARG 71 HA -0.21 0.22 0.80 -0.75 4.34 4.39 1wk1A20 ARG 71 HB2 0.06 0.07 -0.23 -0.04 1.90 1.76 1wk1A20 ARG 71 HB3 -0.05 -0.03 0.08 -0.04 1.80 1.76 1wk1A20 ARG 71 HG2 0.13 -0.05 -0.37 -0.04 1.67 1.33 1wk1A20 ARG 71 HG3 0.08 0.08 -0.01 -0.04 1.67 1.78 1wk1A20 ARG 71 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 1wk1A20 ARG 71 HD3 -0.04 0.07 -0.02 -0.04 3.22 3.19 1wk1A20 GLY 72 H 0.05 0.02 -0.20 -0.55 8.43 7.76 1wk1A20 GLY 72 HA2 0.10 0.07 0.27 -0.51 4.01 3.94 1wk1A20 GLY 72 HA3 -0.06 0.23 0.79 -0.51 4.01 4.45 1wk1A20 GLN 73 H 0.04 0.22 0.16 -0.55 8.47 8.34 1wk1A20 GLN 73 HA 0.01 0.13 0.83 -0.75 4.36 4.58 1wk1A20 GLN 73 HB2 0.03 0.02 0.08 -0.04 2.15 2.24 1wk1A20 GLN 73 HB3 0.02 0.03 0.14 -0.04 2.02 2.18 1wk1A20 GLN 73 HG2 -0.00 -0.00 -0.06 -0.04 2.40 2.30 1wk1A20 GLN 73 HG3 -0.01 0.00 0.02 -0.04 2.39 2.36 1wk1A20 GLN 73 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1wk1A20 GLN 73 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1wk1A20 GLY 74 H -0.00 0.20 0.10 -0.55 8.43 8.18 1wk1A20 GLY 74 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.84 1wk1A20 GLY 74 HA3 0.01 0.14 0.57 -0.51 4.01 4.22 1wk1A20 ILE 75 H 0.02 0.07 -1.09 -0.55 8.25 6.69 1wk1A20 ILE 75 HA 0.02 0.02 0.34 -0.75 4.18 3.81 1wk1A20 ILE 75 HB 0.00 0.01 -0.36 -0.04 1.89 1.50 1wk1A20 ILE 75 HG12 0.02 0.01 -0.14 -0.04 1.49 1.34 1wk1A20 ILE 75 HG13 0.01 0.15 0.04 -0.04 1.21 1.38 1wk1A20 ILE 75 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 1wk1A20 ILE 75 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.84 1wk1A20 ASN 76 H 0.03 0.08 0.11 -0.55 8.53 8.20 1wk1A20 ASN 76 HA 0.05 0.12 0.48 -0.75 4.76 4.66 1wk1A20 ASN 76 HB2 0.06 0.04 0.01 -0.04 2.88 2.96 1wk1A20 ASN 76 HB3 0.04 -0.00 0.11 -0.04 2.79 2.89 1wk1A20 ASN 76 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 1wk1A20 ASN 76 HD22 0.04 -0.02 0.00 -0.04 7.74 7.71 1wk1A20 PRO 77 HA 0.19 0.08 0.49 -0.51 4.44 4.69 1wk1A20 PRO 77 HB2 0.25 -0.09 -0.09 -0.04 2.28 2.31 1wk1A20 PRO 77 HB3 0.37 0.01 0.08 -0.04 2.02 2.44 1wk1A20 PRO 77 HG2 0.08 -0.05 0.07 -0.04 2.03 2.09 1wk1A20 PRO 77 HG3 0.18 0.02 0.05 -0.04 2.03 2.23 1wk1A20 PRO 77 HD2 0.07 0.01 0.22 -0.04 3.68 3.94 1wk1A20 PRO 77 HD3 0.09 0.34 0.26 -0.04 3.65 4.30 1wk1A20 ASP 78 H 0.24 0.24 0.19 -0.55 8.40 8.52 1wk1A20 ASP 78 HA 0.18 0.08 0.64 -0.75 4.63 4.77 1wk1A20 ASP 78 HB2 0.16 0.04 0.12 -0.04 2.71 2.99 1wk1A20 ASP 78 HB3 0.32 -0.06 0.10 -0.04 2.70 3.02 1wk1A20 LEU 79 H 0.10 0.14 0.19 -0.55 8.37 8.25 1wk1A20 LEU 79 HA -0.70 0.10 0.52 -0.75 4.35 3.52 1wk1A20 LEU 79 HB2 -0.37 0.02 0.10 -0.04 1.64 1.35 1wk1A20 LEU 79 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.45 1wk1A20 LEU 79 HG -0.86 0.19 0.11 -0.04 1.64 1.04 1wk1A20 LEU 79 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.59 1wk1A20 LEU 79 HD23 -0.11 -0.02 -0.44 -0.04 0.89 0.28 1wk1A20 LEU 80 H -0.35 0.78 0.27 -0.55 8.37 8.52 1wk1A20 LEU 80 HA 0.32 0.04 0.67 -0.75 4.35 4.63 1wk1A20 LEU 80 HB2 -0.38 -0.02 -0.14 -0.04 1.64 1.07 1wk1A20 LEU 80 HB3 0.02 0.02 0.17 -0.04 1.64 1.80 1wk1A20 LEU 80 HG 0.30 0.03 -0.21 -0.04 1.64 1.72 1wk1A20 LEU 80 HD13 0.41 -0.01 -0.05 -0.04 0.93 1.24 1wk1A20 LEU 80 HD23 0.44 -0.01 -0.02 -0.04 0.89 1.26 1wk1A20 ASN 81 H 0.18 0.25 0.09 -0.55 8.53 8.50 1wk1A20 ASN 81 HA 0.09 0.25 0.81 -0.75 4.76 5.16 1wk1A20 ASN 81 HB2 0.03 -0.03 -0.20 -0.04 2.88 2.64 1wk1A20 ASN 81 HB3 0.06 -0.01 -0.00 -0.04 2.79 2.80 1wk1A20 ASN 81 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 1wk1A20 ASN 81 HD22 0.05 -0.00 0.20 -0.04 7.74 7.94 1wk1A20 GLN 82 H 0.22 -0.00 -0.06 -0.55 8.47 8.09 1wk1A20 GLN 82 HA 0.08 0.11 0.51 -0.75 4.36 4.32 1wk1A20 GLN 82 HB2 0.08 -0.06 0.09 -0.04 2.15 2.22 1wk1A20 GLN 82 HB3 0.16 -0.03 0.10 -0.04 2.02 2.20 1wk1A20 GLN 82 HG2 0.33 -0.10 0.02 -0.04 2.40 2.61 1wk1A20 GLN 82 HG3 0.17 0.31 -0.11 -0.04 2.39 2.71 1wk1A20 GLN 82 HE21 0.13 0.37 0.17 -0.04 6.97 7.60 1wk1A20 GLN 82 HE22 0.59 -0.09 -0.01 -0.04 7.69 8.14 1wk1A20 PRO 83 HA 0.03 0.13 0.39 -0.51 4.44 4.49 1wk1A20 PRO 83 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1wk1A20 PRO 83 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1wk1A20 PRO 83 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 1wk1A20 PRO 83 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1wk1A20 PRO 83 HD2 0.03 0.02 0.25 -0.04 3.68 3.94 1wk1A20 PRO 83 HD3 0.04 0.22 0.24 -0.04 3.65 4.11 1wk1A20 ILE 84 H -0.02 0.04 -0.14 -0.55 8.25 7.58 1wk1A20 ILE 84 HA -0.13 0.19 0.82 -0.75 4.18 4.32 1wk1A20 ILE 84 HB -0.13 -0.09 0.08 -0.04 1.89 1.70 1wk1A20 ILE 84 HG12 -0.07 0.10 -0.04 -0.04 1.49 1.43 1wk1A20 ILE 84 HG13 -0.05 -0.05 -0.07 -0.04 1.21 1.00 1wk1A20 ILE 84 HG23 -0.34 0.01 -0.09 -0.04 0.93 0.47 1wk1A20 ILE 84 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.79 1wk1A20 THR 85 H -0.29 0.29 0.19 -0.55 8.28 7.92 1wk1A20 THR 85 HA -0.91 0.11 0.75 -0.75 4.39 3.58 1wk1A20 THR 85 HB -0.18 -0.20 0.08 -0.04 4.32 3.98 1wk1A20 THR 85 HG23 0.29 0.05 -0.38 -0.04 1.22 1.14 1wk1A20 TYR 86 H -2.03 0.09 0.12 -0.55 8.29 5.92 1wk1A20 TYR 86 HA -0.46 0.35 0.94 -0.75 4.56 4.64 1wk1A20 TYR 86 HB2 -2.10 -0.09 -0.01 -0.04 3.06 0.83 1wk1A20 TYR 86 HB3 -0.67 -0.03 0.02 -0.04 2.98 2.27 1wk1A20 TYR 86 HD2 -0.91 0.03 -0.00 -0.04 7.15 6.23 1wk1A20 TYR 86 HE2 -0.14 0.03 -0.06 -0.04 6.85 6.64 1wk1A20 TRP 87 H -0.31 -0.08 -0.06 -0.55 7.97 6.98 1wk1A20 TRP 87 HA 0.24 -0.10 0.28 -0.75 4.62 4.29 1wk1A20 TRP 87 HB2 0.03 0.03 -0.02 -0.04 3.23 3.23 1wk1A20 TRP 87 HB3 0.05 0.07 -0.50 -0.04 3.23 2.82 1wk1A20 TRP 87 HD1 0.08 0.03 -0.04 -0.04 7.22 7.24 1wk1A20 TRP 87 HE1 0.17 0.03 -0.04 -0.04 10.20 10.32 1wk1A20 TRP 87 HE3 -0.00 0.04 -0.17 -0.04 7.59 7.42 1wk1A20 TRP 87 HZ2 -0.84 -0.01 -0.05 -0.04 7.44 6.50 1wk1A20 TRP 87 HZ3 -0.43 -0.03 -0.19 -0.04 7.13 6.44 1wk1A20 TRP 87 HH2 -2.44 0.01 -0.13 -0.04 7.19 4.58 1wk1A20 ALA 88 H 0.26 0.55 0.25 -0.55 8.40 8.91 1wk1A20 ALA 88 HA 0.05 -0.02 0.45 -0.75 4.34 4.07 1wk1A20 ALA 88 HB3 0.06 0.00 0.11 -0.04 1.41 1.53 1wk1A20 ASN 89 H 0.04 0.09 0.18 -0.55 8.53 8.30 1wk1A20 ASN 89 HA 0.04 0.07 0.45 -0.75 4.76 4.58 1wk1A20 ASN 89 HB2 0.02 0.01 0.13 -0.04 2.88 3.01 1wk1A20 ASN 89 HB3 0.03 -0.02 0.20 -0.04 2.79 2.96 1wk1A20 ASN 89 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1wk1A20 ASN 89 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.67 1wk1A20 GLY 90 H 0.04 0.19 0.20 -0.55 8.43 8.31 1wk1A20 GLY 90 HA2 0.01 -0.01 0.33 -0.51 4.01 3.84 1wk1A20 GLY 90 HA3 0.02 0.05 0.52 -0.51 4.01 4.09 1wk1A20 GLU 91 H 0.09 0.36 -0.94 -0.55 8.60 7.57 1wk1A20 GLU 91 HA 0.01 -0.09 0.05 -0.75 4.29 3.50 1wk1A20 GLU 91 HB2 0.29 0.24 -0.21 -0.04 2.09 2.36 1wk1A20 GLU 91 HB3 0.46 -0.11 -0.04 -0.04 1.99 2.25 1wk1A20 GLU 91 HG2 0.12 0.10 -0.21 -0.04 2.34 2.31 1wk1A20 GLU 91 HG3 0.20 0.04 0.12 -0.04 2.34 2.66 1wk1A20 PRO 92 HA -0.13 -0.08 0.32 -0.51 4.44 4.04 1wk1A20 PRO 92 HB2 -0.19 0.18 -0.05 -0.04 2.28 2.18 1wk1A20 PRO 92 HB3 -1.79 -0.06 0.04 -0.04 2.02 0.18 1wk1A20 PRO 92 HG2 -0.36 0.07 0.02 -0.04 2.03 1.72 1wk1A20 PRO 92 HG3 -0.90 -0.01 0.06 -0.04 2.03 1.13 1wk1A20 PRO 92 HD2 -0.51 0.14 0.26 -0.04 3.68 3.53 1wk1A20 PRO 92 HD3 -1.91 0.00 0.16 -0.04 3.65 1.86 1wk1A20 SER 93 H 0.05 -0.00 0.13 -0.55 8.46 8.09 1wk1A20 SER 93 HA 0.00 0.22 0.55 -0.75 4.49 4.52 1wk1A20 SER 93 HB2 0.07 -0.02 0.10 -0.04 3.95 4.07 1wk1A20 SER 93 HB3 0.07 -0.04 0.03 -0.04 3.93 3.95 1wk1A20 ASN 94 H -0.00 0.15 0.10 -0.55 8.53 8.24 1wk1A20 ASN 94 HA -0.02 0.25 0.67 -0.75 4.76 4.91 1wk1A20 ASN 94 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 1wk1A20 ASN 94 HB3 -0.03 0.07 0.08 -0.04 2.79 2.87 1wk1A20 ASN 94 HD21 -0.01 0.02 0.06 -0.04 7.03 7.05 1wk1A20 ASN 94 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 1wk1A20 ASP 95 H 0.03 0.20 -0.63 -0.55 8.40 7.45 1wk1A20 ASP 95 HA 0.01 0.21 0.78 -0.75 4.63 4.88 1wk1A20 ASP 95 HB2 0.04 -0.00 0.00 -0.04 2.71 2.71 1wk1A20 ASP 95 HB3 0.05 -0.08 0.05 -0.04 2.70 2.68 1wk1A20 PRO 96 HA -0.01 0.17 0.33 -0.51 4.44 4.43 1wk1A20 PRO 96 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.22 1wk1A20 PRO 96 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 1wk1A20 PRO 96 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 1wk1A20 PRO 96 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 1wk1A20 PRO 96 HD2 0.01 0.01 0.25 -0.04 3.68 3.91 1wk1A20 PRO 96 HD3 0.00 0.30 0.25 -0.04 3.65 4.15 1wk1A20 THR 97 H 0.02 0.04 -0.26 -0.55 8.28 7.53 1wk1A20 THR 97 HA 0.01 0.13 0.50 -0.75 4.39 4.29 1wk1A20 THR 97 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 1wk1A20 THR 97 HG23 0.02 0.01 0.00 -0.04 1.22 1.20 1wk1A20 ARG 98 H 0.05 0.02 -0.25 -0.55 8.46 7.74 1wk1A20 ARG 98 HA 0.11 -0.05 0.23 -0.75 4.34 3.88 1wk1A20 ARG 98 HB2 0.12 0.07 -0.04 -0.04 1.90 2.00 1wk1A20 ARG 98 HB3 0.17 -0.01 -0.36 -0.04 1.80 1.56 1wk1A20 ARG 98 HG2 0.12 -0.10 -0.08 -0.04 1.67 1.56 1wk1A20 ARG 98 HG3 0.08 -0.11 -0.06 -0.04 1.67 1.54 1wk1A20 ARG 98 HD2 0.08 -0.05 -0.04 -0.04 3.22 3.17 1wk1A20 ARG 98 HD3 0.13 0.10 -0.17 -0.04 3.22 3.24 1wk1A20 GLN 99 H 0.09 0.02 0.13 -0.55 8.47 8.17 1wk1A20 GLN 99 HA 0.06 0.29 0.89 -0.75 4.36 4.84 1wk1A20 GLN 99 HB2 0.01 -0.09 0.06 -0.04 2.15 2.08 1wk1A20 GLN 99 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.98 1wk1A20 GLN 99 HG2 0.00 0.15 -0.62 -0.04 2.40 1.90 1wk1A20 GLN 99 HG3 0.00 -0.00 -0.15 -0.04 2.39 2.20 1wk1A20 GLN 99 HE21 -0.03 -0.08 -0.02 -0.04 6.97 6.80 1wk1A20 GLN 99 HE22 -0.04 -0.03 -0.05 -0.04 7.69 7.53 1wk1A20 CYS 100 H 0.10 0.01 0.26 -0.55 8.50 8.33 1wk1A20 CYS 100 HA 0.21 -0.01 0.78 -0.75 4.58 4.80 1wk1A20 CYS 100 HB2 -0.09 0.11 0.08 -0.04 2.97 3.03 1wk1A20 CYS 100 HB3 -0.09 0.11 0.21 -0.04 2.97 3.16 1wk1A20 VAL 101 H 0.20 0.41 0.31 -0.55 8.24 8.61 1wk1A20 VAL 101 HA 0.21 0.25 1.00 -0.75 4.13 4.84 1wk1A20 VAL 101 HB -0.35 0.03 -0.03 -0.04 2.12 1.73 1wk1A20 VAL 101 HG13 -0.59 -0.01 -0.14 -0.04 0.97 0.20 1wk1A20 VAL 101 HG23 -0.03 -0.04 -0.38 -0.04 0.95 0.46 1wk1A20 TYR 102 H -0.11 0.70 0.33 -0.55 8.29 8.66 1wk1A20 TYR 102 HA -0.05 0.08 0.99 -0.75 4.56 4.83 1wk1A20 TYR 102 HB2 -0.68 0.13 -0.21 -0.04 3.06 2.26 1wk1A20 TYR 102 HB3 -0.78 -0.06 -0.25 -0.04 2.98 1.86 1wk1A20 TYR 102 HD2 -0.13 0.04 -0.37 -0.04 7.15 6.65 1wk1A20 TYR 102 HE2 -0.04 0.00 -0.22 -0.04 6.85 6.55 1wk1A20 PHE 103 H -0.27 0.73 0.25 -0.55 8.34 8.49 1wk1A20 PHE 103 HA -0.24 0.01 0.46 -0.75 4.62 4.11 1wk1A20 PHE 103 HB2 -0.79 -0.04 -0.01 -0.04 3.15 2.27 1wk1A20 PHE 103 HB3 -1.30 -0.02 0.16 -0.04 3.06 1.85 1wk1A20 PHE 103 HD2 -0.03 -0.05 -0.40 -0.04 7.28 6.76 1wk1A20 PHE 103 HE2 0.09 0.05 -0.14 -0.04 7.38 7.34 1wk1A20 PHE 103 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.20 1wk1A20 ASP 104 H -0.40 0.58 0.25 -0.55 8.40 8.28 1wk1A20 ASP 104 HA 0.17 0.00 0.57 -0.75 4.63 4.62 1wk1A20 ASP 104 HB2 -0.31 0.24 0.23 -0.04 2.71 2.83 1wk1A20 ASP 104 HB3 -0.12 -0.02 0.33 -0.04 2.70 2.85 1wk1A20 GLY 105 H 0.29 0.41 0.14 -0.55 8.43 8.73 1wk1A20 GLY 105 HA2 0.42 0.05 0.34 -0.51 4.01 4.31 1wk1A20 GLY 105 HA3 0.23 0.30 0.39 -0.51 4.01 4.42 1wk1A20 ARG 106 H 0.11 0.07 -0.24 -0.55 8.46 7.85 1wk1A20 ARG 106 HA 0.05 0.03 0.33 -0.75 4.34 4.00 1wk1A20 ARG 106 HB2 0.06 -0.04 -0.03 -0.04 1.90 1.86 1wk1A20 ARG 106 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.73 1wk1A20 ARG 106 HG2 0.04 0.01 0.03 -0.04 1.67 1.71 1wk1A20 ARG 106 HG3 0.05 0.01 -0.11 -0.04 1.67 1.58 1wk1A20 ARG 106 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.16 1wk1A20 ARG 106 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 1wk1A20 SER 107 H 0.05 0.03 -0.64 -0.55 8.46 7.36 1wk1A20 SER 107 HA 0.02 -0.12 0.32 -0.75 4.49 3.95 1wk1A20 SER 107 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.89 1wk1A20 SER 107 HB3 -0.04 0.26 0.06 -0.04 3.93 4.16 1wk1A20 GLY 108 H 0.01 0.07 0.27 -0.55 8.43 8.23 1wk1A20 GLY 108 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 1wk1A20 GLY 108 HA3 0.01 -0.06 0.36 -0.51 4.01 3.80 1wk1A20 ASP 109 H -0.01 0.01 -0.40 -0.55 8.40 7.45 1wk1A20 ASP 109 HA -0.02 0.07 0.64 -0.75 4.63 4.57 1wk1A20 ASP 109 HB2 -0.02 0.03 0.07 -0.04 2.71 2.74 1wk1A20 ASP 109 HB3 -0.02 -0.08 0.00 -0.04 2.70 2.56 1wk1A20 LYS 110 H -0.04 0.20 0.21 -0.55 8.42 8.24 1wk1A20 LYS 110 HA -0.10 0.25 0.43 -0.75 4.32 4.15 1wk1A20 LYS 110 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.80 1wk1A20 LYS 110 HB3 -0.02 0.13 0.11 -0.04 1.79 1.97 1wk1A20 LYS 110 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 1wk1A20 LYS 110 HG3 -0.05 -0.12 0.08 -0.04 1.46 1.33 1wk1A20 LYS 110 HD2 -0.13 0.01 -0.56 -0.04 1.69 0.96 1wk1A20 LYS 110 HD3 -0.24 -0.02 -0.23 -0.04 1.68 1.15 1wk1A20 LYS 110 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 1wk1A20 LYS 110 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1wk1A20 SER 111 H -0.07 0.04 -0.27 -0.55 8.46 7.62 1wk1A20 SER 111 HA -0.04 0.12 0.60 -0.75 4.49 4.42 1wk1A20 SER 111 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.90 1wk1A20 SER 111 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.86 1wk1A20 LYS 112 H -0.10 0.25 -0.63 -0.55 8.42 7.38 1wk1A20 LYS 112 HA -0.03 0.49 0.73 -0.75 4.32 4.76 1wk1A20 LYS 112 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 1wk1A20 LYS 112 HB3 -0.01 -0.12 0.25 -0.04 1.79 1.88 1wk1A20 LYS 112 HG2 0.01 0.27 -0.15 -0.04 1.46 1.54 1wk1A20 LYS 112 HG3 -0.01 -0.09 -0.25 -0.04 1.46 1.06 1wk1A20 LYS 112 HD2 0.02 -0.21 0.13 -0.04 1.69 1.59 1wk1A20 LYS 112 HD3 0.02 0.05 -0.00 -0.04 1.68 1.70 1wk1A20 LYS 112 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1wk1A20 LYS 112 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1wk1A20 VAL 113 H -0.27 0.18 -0.28 -0.55 8.24 7.32 1wk1A20 VAL 113 HA -0.23 0.19 0.61 -0.75 4.13 3.95 1wk1A20 VAL 113 HB -1.04 -0.14 -0.03 -0.04 2.12 0.87 1wk1A20 VAL 113 HG13 -0.28 0.09 0.05 -0.04 0.97 0.79 1wk1A20 VAL 113 HG23 -0.81 -0.06 -0.06 -0.04 0.95 -0.01 1wk1A20 TRP 114 H -0.10 0.18 -0.24 -0.55 7.97 7.27 1wk1A20 TRP 114 HA -0.47 0.09 0.38 -0.75 4.62 3.87 1wk1A20 TRP 114 HB2 -0.35 0.08 -0.58 -0.04 3.23 2.35 1wk1A20 TRP 114 HB3 -0.77 -0.00 -0.16 -0.04 3.23 2.25 1wk1A20 TRP 114 HD1 -0.48 0.01 -0.22 -0.04 7.22 6.48 1wk1A20 TRP 114 HE1 0.03 0.03 -0.07 -0.04 10.20 10.16 1wk1A20 TRP 114 HE3 -2.88 0.05 -0.03 -0.04 7.59 4.68 1wk1A20 TRP 114 HZ2 0.36 0.11 -0.07 -0.04 7.44 7.80 1wk1A20 TRP 114 HZ3 -0.66 0.11 0.00 -0.04 7.13 6.54 1wk1A20 TRP 114 HH2 0.18 0.04 -0.03 -0.04 7.19 7.34 1wk1A20 THR 115 H -0.39 0.41 0.35 -0.55 8.28 8.10 1wk1A20 THR 115 HA 0.07 0.03 0.81 -0.75 4.39 4.55 1wk1A20 THR 115 HB -0.88 0.03 0.06 -0.04 4.32 3.50 1wk1A20 THR 115 HG23 0.13 -0.04 0.01 -0.04 1.22 1.28 1wk1A20 THR 116 H 0.17 0.06 0.16 -0.55 8.28 8.12 1wk1A20 THR 116 HA 0.27 0.30 0.73 -0.75 4.39 4.93 1wk1A20 THR 116 HB 0.23 0.06 -0.14 -0.04 4.32 4.43 1wk1A20 THR 116 HG23 0.32 -0.01 -0.06 -0.04 1.22 1.42 1wk1A20 ASP 117 H 0.33 0.72 0.25 -0.55 8.40 9.15 1wk1A20 ASP 117 HA 0.21 0.01 0.46 -0.75 4.63 4.56 1wk1A20 ASP 117 HB2 0.42 0.13 -0.46 -0.04 2.71 2.76 1wk1A20 ASP 117 HB3 0.40 0.05 -0.15 -0.04 2.70 2.96 1wk1A20 THR 118 H 0.15 0.14 0.11 -0.55 8.28 8.14 1wk1A20 THR 118 HA 0.08 0.21 0.50 -0.75 4.39 4.43 1wk1A20 THR 118 HB 0.07 0.07 0.08 -0.04 4.32 4.50 1wk1A20 THR 118 HG23 0.11 -0.04 0.03 -0.04 1.22 1.27 1wk1A20 CYS 119 H -0.02 0.26 0.26 -0.55 8.50 8.45 1wk1A20 CYS 119 HA -0.43 0.19 0.75 -0.75 4.58 4.34 1wk1A20 CYS 119 HB2 -0.15 0.07 0.22 -0.04 2.97 3.06 1wk1A20 CYS 119 HB3 -0.32 -0.03 0.30 -0.04 2.97 2.87 1wk1A20 ALA 120 H 0.04 0.05 -0.73 -0.55 8.40 7.22 1wk1A20 ALA 120 HA -0.04 0.17 0.89 -0.75 4.34 4.61 1wk1A20 ALA 120 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1wk1A20 THR 121 H 0.20 0.05 -0.05 -0.55 8.28 7.93 1wk1A20 THR 121 HA 0.10 0.14 0.46 -0.75 4.39 4.34 1wk1A20 THR 121 HB 0.38 0.05 0.07 -0.04 4.32 4.78 1wk1A20 THR 121 HG23 -0.03 0.02 -0.26 -0.04 1.22 0.91 1wk1A20 PRO 122 HA 0.17 -0.08 0.10 -0.51 4.44 4.12 1wk1A20 PRO 122 HB2 0.06 0.05 -0.02 -0.04 2.28 2.32 1wk1A20 PRO 122 HB3 0.06 0.02 0.01 -0.04 2.02 2.06 1wk1A20 PRO 122 HG2 0.03 0.03 0.13 -0.04 2.03 2.19 1wk1A20 PRO 122 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1wk1A20 PRO 122 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 1wk1A20 PRO 122 HD3 0.06 0.25 0.27 -0.04 3.65 4.19 1wk1A20 ARG 123 H 0.38 0.31 0.04 -0.55 8.46 8.65 1wk1A20 ARG 123 HA 0.00 0.19 0.80 -0.75 4.34 4.58 1wk1A20 ARG 123 HB2 -0.52 -0.05 -0.12 -0.04 1.90 1.17 1wk1A20 ARG 123 HB3 -0.44 0.16 0.03 -0.04 1.80 1.51 1wk1A20 ARG 123 HG2 -0.24 0.09 0.05 -0.04 1.67 1.53 1wk1A20 ARG 123 HG3 -0.17 0.04 -0.39 -0.04 1.67 1.11 1wk1A20 ARG 123 HD2 -0.96 -0.05 -0.22 -0.04 3.22 1.95 1wk1A20 ARG 123 HD3 -0.76 0.01 -0.21 -0.04 3.22 2.22 1wk1A20 PRO 124 HA 0.19 0.31 0.50 -0.51 4.44 4.93 1wk1A20 PRO 124 HB2 -0.00 -0.07 -0.10 -0.04 2.28 2.07 1wk1A20 PRO 124 HB3 -0.02 0.20 -0.02 -0.04 2.02 2.13 1wk1A20 PRO 124 HG2 0.10 -0.00 -0.08 -0.04 2.03 2.00 1wk1A20 PRO 124 HG3 0.00 -0.02 0.00 -0.04 2.03 1.98 1wk1A20 PRO 124 HD2 -0.07 0.29 0.39 -0.04 3.68 4.26 1wk1A20 PRO 124 HD3 0.00 0.10 0.22 -0.04 3.65 3.93 1wk1A20 PHE 125 H -0.26 0.33 0.28 -0.55 8.34 8.14 1wk1A20 PHE 125 HA 0.37 0.14 0.75 -0.75 4.62 5.13 1wk1A20 PHE 125 HB2 0.24 -0.11 0.06 -0.04 3.15 3.30 1wk1A20 PHE 125 HB3 0.39 0.07 0.00 -0.04 3.06 3.48 1wk1A20 PHE 125 HD2 0.17 -0.01 -0.16 -0.04 7.28 7.24 1wk1A20 PHE 125 HE2 0.06 0.03 -0.05 -0.04 7.38 7.37 1wk1A20 PHE 125 HZ -0.35 -0.01 -0.07 -0.04 7.32 6.84 1wk1A20 ILE 126 H 0.42 0.21 0.13 -0.55 8.25 8.47 1wk1A20 ILE 126 HA -0.00 0.32 0.92 -0.75 4.18 4.67 1wk1A20 ILE 126 HB 0.21 -0.02 0.04 -0.04 1.89 2.08 1wk1A20 ILE 126 HG12 -0.15 0.15 -0.73 -0.04 1.49 0.71 1wk1A20 ILE 126 HG13 -0.23 -0.05 -0.60 -0.04 1.21 0.30 1wk1A20 ILE 126 HG23 0.18 -0.03 -0.23 -0.04 0.93 0.82 1wk1A20 ILE 126 HD13 -0.30 0.02 -0.30 -0.04 0.88 0.25 1wk1A20 CYS 127 H 0.04 0.29 0.14 -0.55 8.50 8.42 1wk1A20 CYS 127 HA 0.17 0.11 0.49 -0.75 4.58 4.60 1wk1A20 CYS 127 HB2 -0.13 0.14 -0.01 -0.04 2.97 2.94 1wk1A20 CYS 127 HB3 0.10 -0.01 -0.09 -0.04 2.97 2.92 1wk1A20 GLN 128 H -0.05 0.53 0.23 -0.55 8.47 8.63 1wk1A20 GLN 128 HA 0.15 0.04 0.89 -0.75 4.36 4.69 1wk1A20 GLN 128 HB2 0.05 -0.08 -0.07 -0.04 2.15 2.01 1wk1A20 GLN 128 HB3 -0.27 0.23 -0.01 -0.04 2.02 1.93 1wk1A20 GLN 128 HG2 -0.28 0.38 -0.13 -0.04 2.40 2.33 1wk1A20 GLN 128 HG3 -0.07 -0.16 0.12 -0.04 2.39 2.24 1wk1A20 GLN 128 HE21 0.17 0.15 0.01 -0.04 6.97 7.26 1wk1A20 GLN 128 HE22 0.17 -0.13 0.07 -0.04 7.69 7.76 1wk1A20 LYS 129 H -0.28 0.08 0.15 -0.55 8.42 7.81 1wk1A20 LYS 129 HA -0.19 0.25 0.81 -0.75 4.32 4.45 1wk1A20 LYS 129 HB2 -0.36 -0.03 0.12 -0.04 1.87 1.56 1wk1A20 LYS 129 HB3 -0.15 -0.14 0.21 -0.04 1.79 1.67 1wk1A20 LYS 129 HG2 -0.30 0.24 0.05 -0.04 1.46 1.41 1wk1A20 LYS 129 HG3 -1.77 -0.04 -0.02 -0.04 1.46 -0.42 1wk1A20 LYS 129 HD2 -0.16 -0.05 0.08 -0.04 1.69 1.51 1wk1A20 LYS 129 HD3 -0.22 0.13 0.04 -0.04 1.68 1.59 1wk1A20 LYS 129 HE2 -0.37 -0.10 0.02 -0.04 2.99 2.51 1wk1A20 LYS 129 HE3 -0.19 0.03 0.01 -0.04 2.99 2.80 1wk1A20 HIS 130 H 0.06 0.19 0.15 -0.55 8.41 8.26 1wk1A20 HIS 130 HA 0.31 0.15 0.37 -0.75 4.63 4.70 1wk1A20 HIS 130 HB2 0.11 -0.03 0.14 -0.04 3.26 3.44 1wk1A20 HIS 130 HB3 0.13 0.02 -0.00 -0.04 3.20 3.30 1wk1A20 HIS 130 HD2 0.02 0.02 0.00 -0.04 6.97 6.98 1wk1A20 HIS 130 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 1wk1A20 ARG 131 H 0.09 -0.00 -0.27 -0.55 8.46 7.72 1wk1A20 ARG 131 HA 0.03 -0.01 0.22 -0.75 4.34 3.83 1wk1A20 ARG 131 HB2 0.11 0.24 -0.14 -0.04 1.90 2.07 1wk1A20 ARG 131 HB3 0.04 -0.05 0.19 -0.04 1.80 1.94 1wk1A20 ARG 131 HG2 -0.03 -0.06 -0.23 -0.04 1.67 1.31 1wk1A20 ARG 131 HG3 0.02 0.02 -0.06 -0.04 1.67 1.61 1wk1A20 ARG 131 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.12 1wk1A20 ARG 131 HD3 -0.07 -0.02 0.00 -0.04 3.22 3.08 1wk1A20 TYR 132 H 0.19 0.05 -0.29 -0.55 8.29 7.69 1wk1A20 TYR 132 HA 0.02 0.15 0.93 -0.75 4.56 4.91 1wk1A20 TYR 132 HB2 0.03 0.11 -0.14 -0.04 3.06 3.01 1wk1A20 TYR 132 HB3 0.01 -0.03 0.09 -0.04 2.98 3.00 1wk1A20 TYR 132 HD2 -0.01 -0.00 -0.01 -0.04 7.15 7.09 1wk1A20 TYR 132 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 1wk1A20 ASP 133 H -0.15 0.16 0.01 -0.55 8.40 7.87 1wk1A20 ASP 133 HA -0.10 0.16 0.61 -0.75 4.63 4.54 1wk1A20 ASP 133 HB2 -0.07 -0.01 -0.00 -0.04 2.71 2.58 1wk1A20 ASP 133 HB3 -0.12 -0.02 0.04 -0.04 2.70 2.56 1wk1A20 SER 134 H -0.38 -0.02 0.04 -0.55 8.46 7.56 1wk1A20 SER 134 HA -0.18 -0.00 0.36 -0.75 4.49 3.91 1wk1A20 SER 134 HB2 -0.69 -0.03 0.11 -0.04 3.95 3.30 1wk1A20 SER 134 HB3 -0.21 0.04 -0.01 -0.04 3.93 3.71 1wk1A20 ASP 135 H -0.09 0.19 0.27 -0.55 8.40 8.22 1wk1A20 ASP 135 HA 0.01 0.04 0.55 -0.75 4.63 4.47 1wk1A20 ASP 135 HB2 -0.05 0.18 -0.18 -0.04 2.71 2.63 1wk1A20 ASP 135 HB3 -0.04 0.02 -0.07 -0.04 2.70 2.57 1wk1A20 HIS 136 H 0.10 0.09 0.17 -0.55 8.41 8.23 1wk1A20 HIS 136 HA -0.01 0.22 0.99 -0.75 4.63 5.07 1wk1A20 HIS 136 HB2 -0.00 0.02 0.00 -0.04 3.26 3.24 1wk1A20 HIS 136 HB3 0.00 -0.05 0.15 -0.04 3.20 3.26 1wk1A20 HIS 136 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 1wk1A20 HIS 136 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1wk1A20 LYS 137 H 0.13 0.05 0.20 -0.55 8.42 8.24 1wk1A20 LYS 137 HA -0.11 0.27 0.90 -0.75 4.32 4.62 1wk1A20 LYS 137 HB2 0.19 -0.08 0.01 -0.04 1.87 1.95 1wk1A20 LYS 137 HB3 0.04 0.11 -0.05 -0.04 1.79 1.85 1wk1A20 LYS 137 HG2 -0.06 0.04 0.04 -0.04 1.46 1.44 1wk1A20 LYS 137 HG3 -0.36 0.03 -0.25 -0.04 1.46 0.84 1wk1A20 LYS 137 HD2 0.21 -0.00 -0.04 -0.04 1.69 1.82 1wk1A20 LYS 137 HD3 0.29 -0.05 -0.05 -0.04 1.68 1.83 1wk1A20 LYS 137 HE2 0.05 0.06 -0.03 -0.04 2.99 3.03 1wk1A20 LYS 137 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 1wk1A20 PRO 138 HA 0.01 0.02 0.43 -0.51 4.44 4.39 1wk1A20 PRO 138 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 1wk1A20 PRO 138 HB3 -0.01 0.03 0.07 -0.04 2.02 2.08 1wk1A20 PRO 138 HG2 -0.00 0.04 0.13 -0.04 2.03 2.15 1wk1A20 PRO 138 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1wk1A20 PRO 138 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 1wk1A20 PRO 138 HD3 -0.04 0.17 0.17 -0.04 3.65 3.90 1wk1A20 ASN 139 H 0.03 0.15 0.26 -0.55 8.53 8.42 1wk1A20 ASN 139 HA 0.03 0.14 0.62 -0.75 4.76 4.79 1wk1A20 ASN 139 HB2 0.03 0.01 0.01 -0.04 2.88 2.88 1wk1A20 ASN 139 HB3 0.04 0.01 0.08 -0.04 2.79 2.87 1wk1A20 ASN 139 HD21 0.05 0.04 0.15 -0.04 7.03 7.23 1wk1A20 ASN 139 HD22 0.06 0.03 0.12 -0.04 7.74 7.91 1wk1A20 THR 140 H 0.03 0.04 0.10 -0.55 8.28 7.90 1wk1A20 THR 140 HA 0.02 0.08 0.58 -0.75 4.39 4.32 1wk1A20 THR 140 HB 0.03 -0.00 0.10 -0.04 4.32 4.41 1wk1A20 THR 140 HG23 0.03 -0.01 0.09 -0.04 1.22 1.29 1wk1A20 ILE 141 H 0.02 0.18 0.19 -0.55 8.25 8.09 1wk1A20 ILE 141 HA 0.01 0.13 0.76 -0.75 4.18 4.33 1wk1A20 ILE 141 HB 0.01 0.09 -0.03 -0.04 1.89 1.92 1wk1A20 ILE 141 HG12 0.01 0.04 -0.32 -0.04 1.49 1.17 1wk1A20 ILE 141 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 1wk1A20 ILE 141 HG23 0.01 -0.02 0.01 -0.04 0.93 0.89 1wk1A20 ILE 141 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.80 1wk1A20 GLY 142 H 0.01 0.15 0.09 -0.55 8.43 8.13 1wk1A20 GLY 142 HA2 0.02 0.07 0.44 -0.51 4.01 4.03 1wk1A20 GLY 142 HA3 0.01 0.03 0.33 -0.51 4.01 3.86 1wk1A20 ASP 143 H 0.01 0.23 0.25 -0.55 8.40 8.35 1wk1A20 ASP 143 HA 0.01 0.01 0.48 -0.75 4.63 4.38 1wk1A20 ASP 143 HB2 0.01 0.01 0.07 -0.04 2.71 2.75 1wk1A20 ASP 143 HB3 0.01 -0.01 0.15 -0.04 2.70 2.82 1wk1A20 ALA 144 H 0.01 0.10 0.18 -0.55 8.40 8.15 1wk1A20 ALA 144 HA 0.01 0.05 0.41 -0.75 4.34 4.05 1wk1A20 ALA 144 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 1wk1A20 SER 145 H 0.01 0.29 0.33 -0.55 8.46 8.54 1wk1A20 SER 145 HA 0.01 0.05 0.48 -0.75 4.49 4.27 1wk1A20 SER 145 HB2 0.01 -0.12 0.10 -0.04 3.95 3.90 1wk1A20 SER 145 HB3 0.01 0.10 -0.27 -0.04 3.93 3.73 1wk1A20 GLY 146 H 0.01 0.05 0.07 -0.55 8.43 8.01 1wk1A20 GLY 146 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 1wk1A20 GLY 146 HA3 0.01 0.22 0.83 -0.51 4.01 4.56 1wk1A20 PRO 147 HA 0.00 0.03 0.44 -0.51 4.44 4.40 1wk1A20 PRO 147 HB2 0.00 0.08 -0.09 -0.04 2.28 2.23 1wk1A20 PRO 147 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1wk1A20 PRO 147 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 1wk1A20 PRO 147 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1wk1A20 PRO 147 HD2 0.01 0.13 0.22 -0.04 3.68 3.99 1wk1A20 PRO 147 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 1wk1A20 SER 148 H 0.00 0.09 0.14 -0.55 8.46 8.15 1wk1A20 SER 148 HA 0.01 0.11 0.53 -0.75 4.49 4.39 1wk1A20 SER 148 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1wk1A20 SER 148 HB3 0.00 0.01 -0.04 -0.04 3.93 3.87 1wk1A20 SER 149 H 0.01 0.23 0.13 -0.55 8.46 8.28 1wk1A20 SER 149 HA 0.01 0.13 0.78 -0.75 4.49 4.66 1wk1A20 SER 149 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 1wk1A20 SER 149 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 1wk1A20 GLY 150 H 0.00 0.29 -0.02 -0.55 8.43 8.16 1wk1A20 GLY 150 HA2 0.00 0.25 0.68 -0.51 4.01 4.43 1wk1A20 GLY 150 HA3 0.00 0.04 0.12 -0.51 4.01 3.66