============================================================================= 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 -10.268 5.917 -6.672 -99.200 -91.000 PHE 26 1.000 -6.883 11.422 0.838 -99.200 -91.000 TYR 33 0.840 -9.093 -1.394 -3.483 -99.200 -91.000 PHE 45 1.000 -0.939 2.047 -14.168 -99.200 -91.000 TYR 46 0.840 0.631 0.319 -9.393 -99.200 -91.000 PHE 55 1.000 3.822 4.003 -5.958 -99.200 -91.000 TRP 56 1.040 3.728 4.728 2.414 -99.200 -91.000 TRP6 56 1.020 5.310 3.298 3.423 -99.200 -91.000 PHE 60 1.000 -1.708 -5.086 5.293 -99.200 -91.000 PHE 67 1.000 6.217 -9.004 3.546 -99.200 -91.000 TYR 68 0.840 -1.632 -11.329 6.118 -99.200 -91.000 TRP 69 1.040 -1.727 -8.586 -2.159 -99.200 -91.000 TRP6 69 1.020 -0.168 -6.988 -2.919 -99.200 -91.000 TYR 86 0.840 6.457 -7.225 -9.398 -99.200 -91.000 TRP 87 1.040 8.854 -10.271 -1.677 -99.200 -91.000 TRP6 87 1.020 8.083 -8.569 -0.237 -99.200 -91.000 TYR 102 0.840 10.074 2.369 -0.043 -99.200 -91.000 PHE 103 1.000 6.460 0.317 -7.846 -99.200 -91.000 TRP 114 1.040 6.629 -5.486 -4.524 -99.200 -91.000 TRP6 114 1.020 5.591 -7.580 -4.205 -99.200 -91.000 PHE 125 1.000 -1.816 8.571 0.300 -99.200 -91.000 HIS 130 0.900 -15.230 -1.902 -5.529 -99.200 -91.000 TYR 132 0.840 -14.712 3.744 -11.274 -99.200 -91.000 HIS 136 0.900 -23.996 9.481 -11.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wk1A4 GLY 1 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 1wk1A4 GLY 1 HA3 0.01 -0.07 0.19 -0.51 4.01 3.63 1wk1A4 SER 2 H 0.01 0.12 0.07 -0.55 8.46 8.11 1wk1A4 SER 2 HA 0.01 0.01 0.29 -0.75 4.49 4.04 1wk1A4 SER 2 HB2 0.01 0.06 -0.26 -0.04 3.95 3.72 1wk1A4 SER 2 HB3 0.01 -0.01 0.19 -0.04 3.93 4.08 1wk1A4 SER 3 H 0.01 -0.05 -0.50 -0.55 8.46 7.38 1wk1A4 SER 3 HA 0.01 0.11 0.60 -0.75 4.49 4.45 1wk1A4 SER 3 HB2 0.01 -0.03 -0.02 -0.04 3.95 3.86 1wk1A4 SER 3 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 1wk1A4 GLY 4 H 0.01 0.18 0.06 -0.55 8.43 8.14 1wk1A4 GLY 4 HA2 0.01 0.12 0.63 -0.51 4.01 4.25 1wk1A4 GLY 4 HA3 0.01 0.06 0.29 -0.51 4.01 3.87 1wk1A4 SER 5 H 0.01 0.20 -0.05 -0.55 8.46 8.08 1wk1A4 SER 5 HA 0.02 0.21 0.93 -0.75 4.49 4.89 1wk1A4 SER 5 HB2 0.01 0.00 -0.02 -0.04 3.95 3.91 1wk1A4 SER 5 HB3 0.02 0.01 0.17 -0.04 3.93 4.08 1wk1A4 SER 6 H 0.02 0.35 -0.10 -0.55 8.46 8.19 1wk1A4 SER 6 HA 0.03 -0.02 0.13 -0.75 4.49 3.88 1wk1A4 SER 6 HB2 0.02 0.18 -0.26 -0.04 3.95 3.85 1wk1A4 SER 6 HB3 0.02 -0.00 -0.20 -0.04 3.93 3.71 1wk1A4 GLY 7 H 0.04 0.14 -0.19 -0.55 8.43 7.88 1wk1A4 GLY 7 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 1wk1A4 GLY 7 HA3 0.04 0.20 0.61 -0.51 4.01 4.35 1wk1A4 VAL 8 H 0.05 0.13 0.08 -0.55 8.24 7.96 1wk1A4 VAL 8 HA 0.04 0.00 0.61 -0.75 4.13 4.03 1wk1A4 VAL 8 HB 0.20 0.00 0.05 -0.04 2.12 2.34 1wk1A4 VAL 8 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.79 1wk1A4 VAL 8 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 1wk1A4 LYS 9 H -0.02 0.07 0.18 -0.55 8.42 8.09 1wk1A4 LYS 9 HA 0.11 0.12 0.59 -0.75 4.32 4.38 1wk1A4 LYS 9 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 1wk1A4 LYS 9 HB3 0.03 0.08 -0.04 -0.04 1.79 1.82 1wk1A4 LYS 9 HG2 0.05 0.03 -0.02 -0.04 1.46 1.48 1wk1A4 LYS 9 HG3 0.02 0.08 0.03 -0.04 1.46 1.54 1wk1A4 LYS 9 HD2 0.02 0.06 -0.02 -0.04 1.69 1.70 1wk1A4 LYS 9 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 1wk1A4 LYS 9 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 1wk1A4 LYS 9 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 1wk1A4 PHE 10 H 0.29 0.14 0.17 -0.55 8.34 8.38 1wk1A4 PHE 10 HA 0.01 0.14 0.87 -0.75 4.62 4.88 1wk1A4 PHE 10 HB2 -0.02 -0.02 0.13 -0.04 3.15 3.20 1wk1A4 PHE 10 HB3 -0.01 -0.06 0.15 -0.04 3.06 3.10 1wk1A4 PHE 10 HD2 -0.07 -0.07 -0.30 -0.04 7.28 6.80 1wk1A4 PHE 10 HE2 -0.06 0.02 -0.26 -0.04 7.38 7.04 1wk1A4 PHE 10 HZ -0.03 0.14 -0.45 -0.04 7.32 6.94 1wk1A4 LEU 11 H 0.13 0.56 0.24 -0.55 8.37 8.75 1wk1A4 LEU 11 HA 0.22 -0.05 0.24 -0.75 4.35 4.01 1wk1A4 LEU 11 HB2 0.19 0.22 -0.14 -0.04 1.64 1.87 1wk1A4 LEU 11 HB3 0.39 -0.01 0.21 -0.04 1.64 2.20 1wk1A4 LEU 11 HG 0.05 0.01 -0.01 -0.04 1.64 1.65 1wk1A4 LEU 11 HD13 0.29 -0.01 0.00 -0.04 0.93 1.17 1wk1A4 LEU 11 HD23 0.19 0.04 0.03 -0.04 0.89 1.10 1wk1A4 THR 12 H -0.02 0.07 -0.28 -0.55 8.28 7.49 1wk1A4 THR 12 HA -0.09 0.14 0.77 -0.75 4.39 4.46 1wk1A4 THR 12 HB -0.07 0.03 -0.14 -0.04 4.32 4.09 1wk1A4 THR 12 HG23 0.02 0.09 -0.19 -0.04 1.22 1.09 1wk1A4 VAL 13 H -0.23 0.17 0.03 -0.55 8.24 7.66 1wk1A4 VAL 13 HA -0.31 0.16 0.39 -0.75 4.13 3.61 1wk1A4 VAL 13 HB -0.23 0.01 0.10 -0.04 2.12 1.96 1wk1A4 VAL 13 HG13 -0.17 -0.00 -0.26 -0.04 0.97 0.49 1wk1A4 VAL 13 HG23 -0.69 0.01 -0.15 -0.04 0.95 0.08 1wk1A4 ASN 14 H -0.34 0.43 0.32 -0.55 8.53 8.39 1wk1A4 ASN 14 HA -0.20 0.07 0.75 -0.75 4.76 4.62 1wk1A4 ASN 14 HB2 -0.67 0.02 0.19 -0.04 2.88 2.37 1wk1A4 ASN 14 HB3 -0.34 -0.07 0.06 -0.04 2.79 2.40 1wk1A4 ASN 14 HD21 -0.82 -0.02 0.05 -0.04 7.03 6.20 1wk1A4 ASN 14 HD22 -0.34 -0.09 0.08 -0.04 7.74 7.34 1wk1A4 ASP 15 H -0.13 0.21 0.13 -0.55 8.40 8.06 1wk1A4 ASP 15 HA -0.07 0.07 0.26 -0.75 4.63 4.13 1wk1A4 ASP 15 HB2 -0.07 -0.08 0.10 -0.04 2.71 2.62 1wk1A4 ASP 15 HB3 -0.04 0.01 -0.00 -0.04 2.70 2.62 1wk1A4 ASP 16 H -0.12 -0.03 -0.38 -0.55 8.40 7.32 1wk1A4 ASP 16 HA -0.03 -0.05 0.29 -0.75 4.63 4.10 1wk1A4 ASP 16 HB2 -0.21 -0.05 0.01 -0.04 2.71 2.41 1wk1A4 ASP 16 HB3 -0.06 0.05 -0.08 -0.04 2.70 2.56 1wk1A4 ILE 17 H 0.03 0.01 0.19 -0.55 8.25 7.93 1wk1A4 ILE 17 HA 0.16 0.10 0.13 -0.75 4.18 3.82 1wk1A4 ILE 17 HB 0.09 -0.03 -0.62 -0.04 1.89 1.29 1wk1A4 ILE 17 HG12 0.03 -0.07 0.11 -0.04 1.49 1.53 1wk1A4 ILE 17 HG13 0.06 -0.06 -0.07 -0.04 1.21 1.09 1wk1A4 ILE 17 HG23 0.02 0.03 0.02 -0.04 0.93 0.96 1wk1A4 ILE 17 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 1wk1A4 LEU 18 H 0.32 0.83 0.18 -0.55 8.37 9.15 1wk1A4 LEU 18 HA 0.08 0.05 0.64 -0.75 4.35 4.36 1wk1A4 LEU 18 HB2 0.01 0.03 -0.10 -0.04 1.64 1.53 1wk1A4 LEU 18 HB3 -0.11 -0.11 -0.16 -0.04 1.64 1.21 1wk1A4 LEU 18 HG 0.14 0.09 -0.69 -0.04 1.64 1.13 1wk1A4 LEU 18 HD13 0.08 0.01 -0.16 -0.04 0.93 0.82 1wk1A4 LEU 18 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 1wk1A4 SER 19 H 0.00 0.12 0.05 -0.55 8.46 8.09 1wk1A4 SER 19 HA 0.06 0.31 0.13 -0.75 4.49 4.24 1wk1A4 SER 19 HB2 -0.13 0.13 -0.02 -0.04 3.95 3.89 1wk1A4 SER 19 HB3 -0.02 0.13 -0.03 -0.04 3.93 3.97 1wk1A4 MET 20 H -0.65 0.20 0.05 -0.55 8.47 7.52 1wk1A4 MET 20 HA -0.95 0.08 0.48 -0.75 4.52 3.38 1wk1A4 MET 20 HB2 -1.08 -0.02 0.25 -0.04 2.15 1.27 1wk1A4 MET 20 HB3 -0.49 0.06 0.16 -0.04 2.03 1.73 1wk1A4 MET 20 HG2 -0.72 0.02 0.14 -0.04 2.63 2.03 1wk1A4 MET 20 HG3 -0.58 -0.01 0.11 -0.04 2.56 2.04 1wk1A4 MET 20 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 1wk1A4 PRO 21 HA -0.20 0.08 0.39 -0.51 4.44 4.19 1wk1A4 PRO 21 HB2 -0.13 0.05 0.02 -0.04 2.28 2.18 1wk1A4 PRO 21 HB3 -0.16 0.03 0.11 -0.04 2.02 1.95 1wk1A4 PRO 21 HG2 -0.14 0.01 -0.03 -0.04 2.03 1.82 1wk1A4 PRO 21 HG3 -0.15 0.08 0.10 -0.04 2.03 2.03 1wk1A4 PRO 21 HD2 -0.29 -0.07 0.08 -0.04 3.68 3.35 1wk1A4 PRO 21 HD3 -0.30 0.12 0.27 -0.04 3.65 3.70 1wk1A4 GLN 22 H -0.24 0.18 -1.00 -0.55 8.47 6.87 1wk1A4 GLN 22 HA -0.10 0.19 0.76 -0.75 4.36 4.46 1wk1A4 GLN 22 HB2 -0.13 -0.03 -0.01 -0.04 2.15 1.94 1wk1A4 GLN 22 HB3 -0.08 0.04 -0.06 -0.04 2.02 1.88 1wk1A4 GLN 22 HG2 -0.04 0.06 -0.03 -0.04 2.40 2.35 1wk1A4 GLN 22 HG3 -0.07 -0.03 -0.13 -0.04 2.39 2.12 1wk1A4 GLN 22 HE21 -0.03 -0.20 0.07 -0.04 6.97 6.77 1wk1A4 GLN 22 HE22 0.00 0.09 0.04 -0.04 7.69 7.79 1wk1A4 ALA 23 H -0.39 0.59 -0.03 -0.55 8.40 8.03 1wk1A4 ALA 23 HA -1.22 0.10 0.50 -0.75 4.34 2.97 1wk1A4 ALA 23 HB3 -1.06 0.06 0.09 -0.04 1.41 0.46 1wk1A4 ARG 24 H -0.25 0.46 0.13 -0.55 8.46 8.24 1wk1A4 ARG 24 HA 0.03 -0.06 0.31 -0.75 4.34 3.86 1wk1A4 ARG 24 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 1wk1A4 ARG 24 HB3 -0.06 0.04 0.13 -0.04 1.80 1.87 1wk1A4 ARG 24 HG2 -0.17 0.09 0.06 -0.04 1.67 1.60 1wk1A4 ARG 24 HG3 -0.10 0.02 -0.22 -0.04 1.67 1.33 1wk1A4 ARG 24 HD2 -0.21 -0.01 -0.04 -0.04 3.22 2.93 1wk1A4 ARG 24 HD3 -0.23 -0.06 -0.13 -0.04 3.22 2.76 1wk1A4 ASN 25 H -0.10 0.10 -0.93 -0.55 8.53 7.05 1wk1A4 ASN 25 HA -0.01 0.03 0.37 -0.75 4.76 4.39 1wk1A4 ASN 25 HB2 -0.05 0.09 -0.08 -0.04 2.88 2.80 1wk1A4 ASN 25 HB3 -0.01 -0.01 -0.05 -0.04 2.79 2.68 1wk1A4 ASN 25 HD21 -0.05 0.02 0.10 -0.04 7.03 7.06 1wk1A4 ASN 25 HD22 -0.06 -0.10 0.05 -0.04 7.74 7.59 1wk1A4 PHE 26 H 0.08 0.46 -0.23 -0.55 8.34 8.10 1wk1A4 PHE 26 HA 0.03 0.07 0.52 -0.75 4.62 4.47 1wk1A4 PHE 26 HB2 0.05 0.09 0.15 -0.04 3.15 3.39 1wk1A4 PHE 26 HB3 0.12 0.03 0.24 -0.04 3.06 3.41 1wk1A4 PHE 26 HD2 0.16 -0.00 -0.19 -0.04 7.28 7.20 1wk1A4 PHE 26 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1wk1A4 PHE 26 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 1wk1A4 CYS 27 H 0.41 0.47 -0.04 -0.55 8.50 8.80 1wk1A4 CYS 27 HA 0.22 0.04 0.17 -0.75 4.58 4.26 1wk1A4 CYS 27 HB2 0.20 0.04 -0.12 -0.04 2.97 3.05 1wk1A4 CYS 27 HB3 0.14 -0.09 -0.36 -0.04 2.97 2.62 1wk1A4 ALA 28 H 0.08 0.28 -0.76 -0.55 8.40 7.46 1wk1A4 ALA 28 HA 0.10 0.26 0.57 -0.75 4.34 4.51 1wk1A4 ALA 28 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1wk1A4 SER 29 H -0.05 0.42 -0.04 -0.55 8.46 8.24 1wk1A4 SER 29 HA -0.05 -0.00 0.39 -0.75 4.49 4.07 1wk1A4 SER 29 HB2 -0.09 0.04 0.21 -0.04 3.95 4.06 1wk1A4 SER 29 HB3 -0.28 0.07 0.20 -0.04 3.93 3.88 1wk1A4 ALA 30 H -0.19 0.39 -0.46 -0.55 8.40 7.60 1wk1A4 ALA 30 HA -0.11 0.02 0.44 -0.75 4.34 3.93 1wk1A4 ALA 30 HB3 -0.16 -0.01 -0.07 -0.04 1.41 1.13 1wk1A4 GLY 31 H 0.04 0.18 -0.25 -0.55 8.43 7.85 1wk1A4 GLY 31 HA2 0.10 0.05 0.29 -0.51 4.01 3.94 1wk1A4 GLY 31 HA3 0.12 0.13 0.94 -0.51 4.01 4.69 1wk1A4 GLY 32 H 0.15 0.35 0.32 -0.55 8.43 8.71 1wk1A4 GLY 32 HA2 0.41 0.13 0.60 -0.51 4.01 4.64 1wk1A4 GLY 32 HA3 0.41 -0.07 0.19 -0.51 4.01 4.03 1wk1A4 TYR 33 H 0.02 0.32 0.12 -0.55 8.29 8.21 1wk1A4 TYR 33 HA 0.13 0.02 0.49 -0.75 4.56 4.45 1wk1A4 TYR 33 HB2 0.14 -0.13 -0.05 -0.04 3.06 2.98 1wk1A4 TYR 33 HB3 0.11 0.11 -0.28 -0.04 2.98 2.87 1wk1A4 TYR 33 HD2 0.15 0.09 -0.16 -0.04 7.15 7.19 1wk1A4 TYR 33 HE2 0.15 -0.14 -0.09 -0.04 6.85 6.73 1wk1A4 LEU 34 H 0.26 0.07 0.10 -0.55 8.37 8.25 1wk1A4 LEU 34 HA 0.21 0.33 0.50 -0.75 4.35 4.63 1wk1A4 LEU 34 HB2 0.29 -0.04 0.05 -0.04 1.64 1.90 1wk1A4 LEU 34 HB3 0.28 -0.02 -0.32 -0.04 1.64 1.53 1wk1A4 LEU 34 HG 0.16 -0.09 0.04 -0.04 1.64 1.72 1wk1A4 LEU 34 HD13 0.14 0.05 -0.03 -0.04 0.93 1.04 1wk1A4 LEU 34 HD23 0.29 0.04 -0.05 -0.04 0.89 1.13 1wk1A4 ALA 35 H 0.18 0.31 0.19 -0.55 8.40 8.53 1wk1A4 ALA 35 HA 0.12 0.12 0.70 -0.75 4.34 4.52 1wk1A4 ALA 35 HB3 0.21 -0.01 -0.01 -0.04 1.41 1.56 1wk1A4 ASP 36 H 0.16 0.25 0.24 -0.55 8.40 8.49 1wk1A4 ASP 36 HA 0.22 -0.17 0.55 -0.75 4.63 4.48 1wk1A4 ASP 36 HB2 -1.32 -0.06 0.02 -0.04 2.71 1.31 1wk1A4 ASP 36 HB3 -0.13 0.08 0.09 -0.04 2.70 2.70 1wk1A4 ASP 37 H -0.00 0.11 0.02 -0.55 8.40 7.99 1wk1A4 ASP 37 HA 0.43 0.24 0.76 -0.75 4.63 5.31 1wk1A4 ASP 37 HB2 0.87 -0.05 0.11 -0.04 2.71 3.61 1wk1A4 ASP 37 HB3 0.68 -0.02 0.01 -0.04 2.70 3.33 1wk1A4 LEU 38 H 0.03 0.27 -0.21 -0.55 8.37 7.91 1wk1A4 LEU 38 HA 0.26 0.20 0.91 -0.75 4.35 4.97 1wk1A4 LEU 38 HB2 0.02 0.04 0.03 -0.04 1.64 1.68 1wk1A4 LEU 38 HB3 -0.13 0.02 -0.08 -0.04 1.64 1.42 1wk1A4 LEU 38 HG -0.13 0.01 0.13 -0.04 1.64 1.62 1wk1A4 LEU 38 HD13 -0.19 0.02 -0.02 -0.04 0.93 0.70 1wk1A4 LEU 38 HD23 -0.82 0.02 -0.17 -0.04 0.89 -0.12 1wk1A4 GLY 39 H 0.21 0.22 -0.11 -0.55 8.43 8.20 1wk1A4 GLY 39 HA2 0.06 0.06 0.38 -0.51 4.01 4.00 1wk1A4 GLY 39 HA3 0.06 0.27 0.89 -0.51 4.01 4.73 1wk1A4 ASP 40 H 0.08 0.27 0.14 -0.55 8.40 8.34 1wk1A4 ASP 40 HA 0.16 0.07 0.36 -0.75 4.63 4.46 1wk1A4 ASP 40 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1wk1A4 ASP 40 HB3 0.05 0.08 -0.00 -0.04 2.70 2.78 1wk1A4 ASP 41 H 0.04 0.04 -0.52 -0.55 8.40 7.41 1wk1A4 ASP 41 HA 0.01 0.14 0.45 -0.75 4.63 4.48 1wk1A4 ASP 41 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1wk1A4 ASP 41 HB3 -0.03 0.05 -0.06 -0.04 2.70 2.62 1wk1A4 LYS 42 H 0.05 0.27 -0.24 -0.55 8.42 7.94 1wk1A4 LYS 42 HA -0.11 0.18 0.59 -0.75 4.32 4.22 1wk1A4 LYS 42 HB2 0.03 0.02 -0.08 -0.04 1.87 1.80 1wk1A4 LYS 42 HB3 0.16 -0.11 -0.19 -0.04 1.79 1.61 1wk1A4 LYS 42 HG2 0.16 0.00 -0.02 -0.04 1.46 1.56 1wk1A4 LYS 42 HG3 0.02 0.03 0.09 -0.04 1.46 1.55 1wk1A4 LYS 42 HD2 -0.13 -0.01 -0.05 -0.04 1.69 1.46 1wk1A4 LYS 42 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1wk1A4 LYS 42 HE2 0.13 0.01 0.02 -0.04 2.99 3.11 1wk1A4 LYS 42 HE3 -0.12 -0.00 0.02 -0.04 2.99 2.85 1wk1A4 ASN 43 H 0.10 0.52 -0.12 -0.55 8.53 8.49 1wk1A4 ASN 43 HA 0.21 0.13 0.52 -0.75 4.76 4.87 1wk1A4 ASN 43 HB2 -0.40 -0.00 -0.10 -0.04 2.88 2.34 1wk1A4 ASN 43 HB3 -0.04 -0.05 -0.00 -0.04 2.79 2.66 1wk1A4 ASN 43 HD21 -0.92 0.32 -0.04 -0.04 7.03 6.36 1wk1A4 ASN 43 HD22 -2.18 -0.05 -0.05 -0.04 7.74 5.42 1wk1A4 ASN 44 H 0.03 0.51 -0.01 -0.55 8.53 8.52 1wk1A4 ASN 44 HA 0.02 0.02 0.36 -0.75 4.76 4.41 1wk1A4 ASN 44 HB2 0.02 -0.04 0.09 -0.04 2.88 2.92 1wk1A4 ASN 44 HB3 0.03 0.09 0.19 -0.04 2.79 3.06 1wk1A4 ASN 44 HD21 0.03 0.10 -0.15 -0.04 7.03 6.97 1wk1A4 ASN 44 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.65 1wk1A4 PHE 45 H 0.07 0.05 -0.88 -0.55 8.34 7.03 1wk1A4 PHE 45 HA -0.09 0.08 0.48 -0.75 4.62 4.34 1wk1A4 PHE 45 HB2 -0.16 0.05 0.10 -0.04 3.15 3.10 1wk1A4 PHE 45 HB3 -0.35 0.03 0.08 -0.04 3.06 2.79 1wk1A4 PHE 45 HD2 -0.56 0.01 -0.00 -0.04 7.28 6.68 1wk1A4 PHE 45 HE2 -0.13 -0.03 -0.01 -0.04 7.38 7.18 1wk1A4 PHE 45 HZ -0.06 0.12 0.05 -0.04 7.32 7.39 1wk1A4 TYR 46 H -0.16 0.28 -0.24 -0.55 8.29 7.62 1wk1A4 TYR 46 HA -0.59 0.06 0.36 -0.75 4.56 3.63 1wk1A4 TYR 46 HB2 -0.41 0.06 0.15 -0.04 3.06 2.82 1wk1A4 TYR 46 HB3 -0.69 -0.02 -0.08 -0.04 2.98 2.15 1wk1A4 TYR 46 HD2 -0.14 -0.06 -0.03 -0.04 7.15 6.88 1wk1A4 TYR 46 HE2 0.16 -0.01 -0.04 -0.04 6.85 6.92 1wk1A4 SER 47 H 0.10 0.49 -0.16 -0.55 8.46 8.35 1wk1A4 SER 47 HA 0.34 0.05 0.23 -0.75 4.49 4.35 1wk1A4 SER 47 HB2 0.15 0.03 0.05 -0.04 3.95 4.14 1wk1A4 SER 47 HB3 0.05 0.07 -0.00 -0.04 3.93 4.01 1wk1A4 SER 48 H -0.05 0.26 -0.47 -0.55 8.46 7.65 1wk1A4 SER 48 HA -0.03 -0.00 0.31 -0.75 4.49 4.02 1wk1A4 SER 48 HB2 -0.17 0.15 0.15 -0.04 3.95 4.03 1wk1A4 SER 48 HB3 -0.07 -0.03 0.02 -0.04 3.93 3.82 1wk1A4 ILE 49 H -0.25 0.29 -0.06 -0.55 8.25 7.69 1wk1A4 ILE 49 HA -0.12 0.04 0.48 -0.75 4.18 3.82 1wk1A4 ILE 49 HB -0.22 -0.08 0.14 -0.04 1.89 1.69 1wk1A4 ILE 49 HG12 -0.44 0.07 0.12 -0.04 1.49 1.20 1wk1A4 ILE 49 HG13 -0.33 0.09 -0.31 -0.04 1.21 0.62 1wk1A4 ILE 49 HG23 -0.27 0.03 0.08 -0.04 0.93 0.72 1wk1A4 ILE 49 HD13 -0.33 -0.05 -0.09 -0.04 0.88 0.37 1wk1A4 ALA 50 H -0.05 0.42 -0.72 -0.55 8.40 7.50 1wk1A4 ALA 50 HA 0.05 0.06 0.54 -0.75 4.34 4.24 1wk1A4 ALA 50 HB3 0.40 -0.03 -0.06 -0.04 1.41 1.67 1wk1A4 ALA 51 H -0.00 0.23 -0.72 -0.55 8.40 7.37 1wk1A4 ALA 51 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 1wk1A4 ALA 51 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1wk1A4 ASN 52 H 0.05 0.20 0.19 -0.55 8.53 8.43 1wk1A4 ASN 52 HA 0.04 -0.07 0.15 -0.75 4.76 4.13 1wk1A4 ASN 52 HB2 0.02 0.17 -0.20 -0.04 2.88 2.82 1wk1A4 ASN 52 HB3 0.02 -0.04 0.19 -0.04 2.79 2.92 1wk1A4 ASN 52 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1wk1A4 ASN 52 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1wk1A4 THR 53 H 0.11 0.51 -0.46 -0.55 8.28 7.89 1wk1A4 THR 53 HA 0.06 0.14 0.87 -0.75 4.39 4.70 1wk1A4 THR 53 HB 0.08 -0.04 -0.13 -0.04 4.32 4.19 1wk1A4 THR 53 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1wk1A4 GLN 54 H 0.07 0.21 0.12 -0.55 8.47 8.32 1wk1A4 GLN 54 HA 0.22 0.40 1.11 -0.75 4.36 5.34 1wk1A4 GLN 54 HB2 -0.10 0.00 0.12 -0.04 2.15 2.13 1wk1A4 GLN 54 HB3 -0.05 0.06 -0.06 -0.04 2.02 1.93 1wk1A4 GLN 54 HG2 0.21 -0.12 0.01 -0.04 2.40 2.46 1wk1A4 GLN 54 HG3 0.07 -0.05 -0.20 -0.04 2.39 2.17 1wk1A4 GLN 54 HE21 0.05 -0.08 -0.08 -0.04 6.97 6.82 1wk1A4 GLN 54 HE22 0.04 0.03 -0.06 -0.04 7.69 7.66 1wk1A4 PHE 55 H -0.00 0.39 0.22 -0.55 8.34 8.39 1wk1A4 PHE 55 HA -0.17 0.31 0.85 -0.75 4.62 4.85 1wk1A4 PHE 55 HB2 0.04 -0.01 -0.25 -0.04 3.15 2.90 1wk1A4 PHE 55 HB3 -0.03 -0.03 -0.36 -0.04 3.06 2.61 1wk1A4 PHE 55 HD2 0.02 0.06 -0.22 -0.04 7.28 7.09 1wk1A4 PHE 55 HE2 -0.33 0.02 -0.12 -0.04 7.38 6.91 1wk1A4 PHE 55 HZ -1.14 -0.06 -0.13 -0.04 7.32 5.95 1wk1A4 TRP 56 H 0.32 0.71 0.41 -0.55 7.97 8.86 1wk1A4 TRP 56 HA 0.09 0.08 0.79 -0.75 4.62 4.82 1wk1A4 TRP 56 HB2 0.18 -0.07 0.16 -0.04 3.23 3.45 1wk1A4 TRP 56 HB3 0.10 0.05 0.16 -0.04 3.23 3.50 1wk1A4 TRP 56 HD1 0.11 0.16 -0.08 -0.04 7.22 7.37 1wk1A4 TRP 56 HE1 0.01 0.05 0.07 -0.04 10.20 10.29 1wk1A4 TRP 56 HE3 0.12 0.30 -0.05 -0.04 7.59 7.92 1wk1A4 TRP 56 HZ2 -0.03 0.12 0.02 -0.04 7.44 7.51 1wk1A4 TRP 56 HZ3 0.17 0.00 -0.52 -0.04 7.13 6.73 1wk1A4 TRP 56 HH2 0.04 0.12 -0.16 -0.04 7.19 7.15 1wk1A4 ILE 57 H 0.36 0.40 0.35 -0.55 8.25 8.82 1wk1A4 ILE 57 HA 0.20 0.27 0.94 -0.75 4.18 4.84 1wk1A4 ILE 57 HB 0.22 -0.16 0.19 -0.04 1.89 2.10 1wk1A4 ILE 57 HG12 0.04 0.11 -0.05 -0.04 1.49 1.55 1wk1A4 ILE 57 HG13 0.05 -0.05 -0.06 -0.04 1.21 1.10 1wk1A4 ILE 57 HG23 -0.14 0.04 -0.21 -0.04 0.93 0.58 1wk1A4 ILE 57 HD13 -0.28 -0.01 -0.12 -0.04 0.88 0.43 1wk1A4 GLY 58 H 0.35 0.34 -0.06 -0.55 8.43 8.50 1wk1A4 GLY 58 HA2 0.41 0.10 0.39 -0.51 4.01 4.40 1wk1A4 GLY 58 HA3 0.55 0.02 0.24 -0.51 4.01 4.31 1wk1A4 LEU 59 H 0.30 -0.06 -0.38 -0.55 8.37 7.69 1wk1A4 LEU 59 HA -0.70 0.33 0.66 -0.75 4.35 3.88 1wk1A4 LEU 59 HB2 -0.69 -0.11 0.06 -0.04 1.64 0.86 1wk1A4 LEU 59 HB3 -0.54 -0.02 0.01 -0.04 1.64 1.05 1wk1A4 LEU 59 HG -0.69 0.02 -0.09 -0.04 1.64 0.84 1wk1A4 LEU 59 HD13 -2.03 0.02 -0.07 -0.04 0.93 -1.19 1wk1A4 LEU 59 HD23 -2.35 -0.01 -0.06 -0.04 0.89 -1.58 1wk1A4 PHE 60 H -0.42 0.56 0.33 -0.55 8.34 8.25 1wk1A4 PHE 60 HA 0.11 -0.07 0.74 -0.75 4.62 4.64 1wk1A4 PHE 60 HB2 0.00 -0.01 0.07 -0.04 3.15 3.17 1wk1A4 PHE 60 HB3 0.03 0.11 -0.28 -0.04 3.06 2.88 1wk1A4 PHE 60 HD2 0.05 0.20 -0.48 -0.04 7.28 7.00 1wk1A4 PHE 60 HE2 -0.03 -0.03 -0.25 -0.04 7.38 7.03 1wk1A4 PHE 60 HZ -0.03 0.00 -0.07 -0.04 7.32 7.19 1wk1A4 LYS 61 H 0.30 0.33 0.17 -0.55 8.42 8.66 1wk1A4 LYS 61 HA -0.07 0.08 0.58 -0.75 4.32 4.15 1wk1A4 LYS 61 HB2 -0.23 0.01 0.11 -0.04 1.87 1.72 1wk1A4 LYS 61 HB3 0.02 -0.10 0.11 -0.04 1.79 1.79 1wk1A4 LYS 61 HG2 -0.11 0.06 -0.20 -0.04 1.46 1.16 1wk1A4 LYS 61 HG3 -0.34 -0.11 -0.18 -0.04 1.46 0.78 1wk1A4 LYS 61 HD2 -0.16 0.03 0.03 -0.04 1.69 1.55 1wk1A4 LYS 61 HD3 -0.22 0.02 -0.04 -0.04 1.68 1.39 1wk1A4 LYS 61 HE2 -0.85 0.25 -0.12 -0.04 2.99 2.22 1wk1A4 LYS 61 HE3 -1.74 -0.11 -0.08 -0.04 2.99 1.02 1wk1A4 ASN 62 H 0.05 0.48 0.24 -0.55 8.53 8.76 1wk1A4 ASN 62 HA 0.06 0.23 0.87 -0.75 4.76 5.16 1wk1A4 ASN 62 HB2 -0.38 0.12 0.05 -0.04 2.88 2.63 1wk1A4 ASN 62 HB3 -0.05 -0.19 0.06 -0.04 2.79 2.57 1wk1A4 ASN 62 HD21 -1.20 0.01 -0.01 -0.04 7.03 5.79 1wk1A4 ASN 62 HD22 -0.31 0.05 0.02 -0.04 7.74 7.46 1wk1A4 SER 63 H -0.05 0.17 0.14 -0.55 8.46 8.17 1wk1A4 SER 63 HA -0.03 0.13 0.33 -0.75 4.49 4.17 1wk1A4 SER 63 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.92 1wk1A4 SER 63 HB3 -0.03 0.06 0.03 -0.04 3.93 3.95 1wk1A4 ASP 64 H -0.02 0.00 -0.20 -0.55 8.40 7.63 1wk1A4 ASP 64 HA -0.01 0.09 0.35 -0.75 4.63 4.31 1wk1A4 ASP 64 HB2 0.04 -0.02 0.08 -0.04 2.71 2.77 1wk1A4 ASP 64 HB3 0.10 -0.12 -0.01 -0.04 2.70 2.63 1wk1A4 GLY 65 H -0.01 0.09 -0.38 -0.55 8.43 7.59 1wk1A4 GLY 65 HA2 -0.13 0.11 0.24 -0.51 4.01 3.72 1wk1A4 GLY 65 HA3 -0.09 0.21 0.88 -0.51 4.01 4.50 1wk1A4 GLN 66 H 0.05 -0.09 0.01 -0.55 8.47 7.89 1wk1A4 GLN 66 HA -0.22 0.24 0.81 -0.75 4.36 4.43 1wk1A4 GLN 66 HB2 -0.17 -0.06 -0.05 -0.04 2.15 1.82 1wk1A4 GLN 66 HB3 -0.25 0.06 0.05 -0.04 2.02 1.83 1wk1A4 GLN 66 HG2 -0.06 0.10 -0.24 -0.04 2.40 2.15 1wk1A4 GLN 66 HG3 0.03 -0.08 -0.13 -0.04 2.39 2.17 1wk1A4 GLN 66 HE21 -0.06 0.04 -0.05 -0.04 6.97 6.86 1wk1A4 GLN 66 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.56 1wk1A4 PHE 67 H -0.11 0.19 0.18 -0.55 8.34 8.05 1wk1A4 PHE 67 HA -0.09 0.15 0.69 -0.75 4.62 4.62 1wk1A4 PHE 67 HB2 -0.05 0.01 0.19 -0.04 3.15 3.26 1wk1A4 PHE 67 HB3 -0.25 0.00 -0.01 -0.04 3.06 2.77 1wk1A4 PHE 67 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.10 1wk1A4 PHE 67 HE2 -0.27 0.08 -0.05 -0.04 7.38 7.10 1wk1A4 PHE 67 HZ -0.28 -0.00 -0.03 -0.04 7.32 6.97 1wk1A4 TYR 68 H -0.22 0.71 0.36 -0.55 8.29 8.59 1wk1A4 TYR 68 HA -0.35 0.20 1.02 -0.75 4.56 4.68 1wk1A4 TYR 68 HB2 -0.96 0.10 0.03 -0.04 3.06 2.19 1wk1A4 TYR 68 HB3 -0.25 -0.15 0.07 -0.04 2.98 2.60 1wk1A4 TYR 68 HD2 -0.12 0.07 -0.19 -0.04 7.15 6.87 1wk1A4 TYR 68 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 1wk1A4 TRP 69 H 0.07 0.07 0.32 -0.55 7.97 7.88 1wk1A4 TRP 69 HA -0.06 0.26 0.90 -0.75 4.62 4.96 1wk1A4 TRP 69 HB2 0.05 -0.04 0.09 -0.04 3.23 3.30 1wk1A4 TRP 69 HB3 0.10 0.04 -0.07 -0.04 3.23 3.26 1wk1A4 TRP 69 HD1 0.04 0.05 -0.22 -0.04 7.22 7.04 1wk1A4 TRP 69 HE1 0.08 -0.04 -0.10 -0.04 10.20 10.10 1wk1A4 TRP 69 HE3 0.07 -0.02 -0.35 -0.04 7.59 7.25 1wk1A4 TRP 69 HZ2 0.26 0.07 -0.11 -0.04 7.44 7.62 1wk1A4 TRP 69 HZ3 -0.01 -0.15 0.03 -0.04 7.13 6.96 1wk1A4 TRP 69 HH2 0.20 0.12 -0.04 -0.04 7.19 7.43 1wk1A4 ASP 70 H 0.58 0.15 0.24 -0.55 8.40 8.83 1wk1A4 ASP 70 HA 0.52 0.12 0.75 -0.75 4.63 5.27 1wk1A4 ASP 70 HB2 0.51 0.19 0.17 -0.04 2.71 3.53 1wk1A4 ASP 70 HB3 0.39 -0.08 0.20 -0.04 2.70 3.17 1wk1A4 ARG 71 H 0.20 0.29 0.05 -0.55 8.46 8.45 1wk1A4 ARG 71 HA -0.20 0.20 0.81 -0.75 4.34 4.39 1wk1A4 ARG 71 HB2 0.01 0.12 -0.11 -0.04 1.90 1.87 1wk1A4 ARG 71 HB3 -0.18 -0.02 0.07 -0.04 1.80 1.63 1wk1A4 ARG 71 HG2 0.16 -0.13 -0.57 -0.04 1.67 1.09 1wk1A4 ARG 71 HG3 0.07 0.14 -0.14 -0.04 1.67 1.69 1wk1A4 ARG 71 HD2 -0.14 0.01 -0.07 -0.04 3.22 2.98 1wk1A4 ARG 71 HD3 -0.03 0.06 -0.16 -0.04 3.22 3.05 1wk1A4 GLY 72 H 0.19 0.02 -0.22 -0.55 8.43 7.87 1wk1A4 GLY 72 HA2 0.17 0.07 0.35 -0.51 4.01 4.09 1wk1A4 GLY 72 HA3 0.04 0.23 0.77 -0.51 4.01 4.54 1wk1A4 GLN 73 H 0.04 0.24 0.18 -0.55 8.47 8.37 1wk1A4 GLN 73 HA -0.00 0.14 0.89 -0.75 4.36 4.63 1wk1A4 GLN 73 HB2 0.01 0.01 0.06 -0.04 2.15 2.20 1wk1A4 GLN 73 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 1wk1A4 GLN 73 HG2 -0.02 -0.00 -0.03 -0.04 2.40 2.30 1wk1A4 GLN 73 HG3 -0.03 -0.01 -0.01 -0.04 2.39 2.31 1wk1A4 GLN 73 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1wk1A4 GLN 73 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1wk1A4 GLY 74 H -0.02 0.19 0.06 -0.55 8.43 8.11 1wk1A4 GLY 74 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 1wk1A4 GLY 74 HA3 -0.01 0.13 0.54 -0.51 4.01 4.17 1wk1A4 ILE 75 H -0.00 0.17 -1.04 -0.55 8.25 6.82 1wk1A4 ILE 75 HA -0.00 -0.02 0.31 -0.75 4.18 3.71 1wk1A4 ILE 75 HB -0.01 0.04 -0.25 -0.04 1.89 1.62 1wk1A4 ILE 75 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.39 1wk1A4 ILE 75 HG13 -0.07 0.12 0.07 -0.04 1.21 1.28 1wk1A4 ILE 75 HG23 -0.04 -0.05 -0.01 -0.04 0.93 0.79 1wk1A4 ILE 75 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.80 1wk1A4 ASN 76 H 0.01 0.04 0.15 -0.55 8.53 8.19 1wk1A4 ASN 76 HA 0.04 0.07 0.44 -0.75 4.76 4.57 1wk1A4 ASN 76 HB2 0.05 0.00 0.10 -0.04 2.88 2.99 1wk1A4 ASN 76 HB3 0.03 -0.04 0.17 -0.04 2.79 2.90 1wk1A4 ASN 76 HD21 0.01 -0.05 0.12 -0.04 7.03 7.08 1wk1A4 ASN 76 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1wk1A4 PRO 77 HA 0.20 0.17 0.44 -0.51 4.44 4.73 1wk1A4 PRO 77 HB2 0.24 -0.13 0.06 -0.04 2.28 2.42 1wk1A4 PRO 77 HB3 0.34 0.10 0.14 -0.04 2.02 2.56 1wk1A4 PRO 77 HG2 0.09 -0.03 -0.03 -0.04 2.03 2.01 1wk1A4 PRO 77 HG3 0.03 0.01 0.04 -0.04 2.03 2.07 1wk1A4 PRO 77 HD2 0.06 0.03 0.20 -0.04 3.68 3.93 1wk1A4 PRO 77 HD3 0.07 0.24 0.19 -0.04 3.65 4.11 1wk1A4 ASP 78 H 0.26 0.11 0.25 -0.55 8.40 8.47 1wk1A4 ASP 78 HA 0.18 0.20 0.91 -0.75 4.63 5.16 1wk1A4 ASP 78 HB2 0.20 0.09 -0.14 -0.04 2.71 2.83 1wk1A4 ASP 78 HB3 0.45 -0.09 0.02 -0.04 2.70 3.04 1wk1A4 LEU 79 H 0.09 0.19 0.08 -0.55 8.37 8.18 1wk1A4 LEU 79 HA -0.49 0.09 0.50 -0.75 4.35 3.69 1wk1A4 LEU 79 HB2 -0.07 -0.01 0.08 -0.04 1.64 1.60 1wk1A4 LEU 79 HB3 -0.04 -0.00 0.05 -0.04 1.64 1.60 1wk1A4 LEU 79 HG -0.14 -0.00 -0.06 -0.04 1.64 1.39 1wk1A4 LEU 79 HD13 -0.13 0.02 -0.30 -0.04 0.93 0.48 1wk1A4 LEU 79 HD23 -0.94 0.00 -0.10 -0.04 0.89 -0.19 1wk1A4 LEU 80 H -0.32 0.62 0.38 -0.55 8.37 8.51 1wk1A4 LEU 80 HA 0.18 -0.04 0.41 -0.75 4.35 4.15 1wk1A4 LEU 80 HB2 -0.51 -0.02 0.02 -0.04 1.64 1.10 1wk1A4 LEU 80 HB3 -0.08 0.08 0.27 -0.04 1.64 1.87 1wk1A4 LEU 80 HG 0.19 -0.01 -0.16 -0.04 1.64 1.62 1wk1A4 LEU 80 HD13 0.29 -0.02 -0.02 -0.04 0.93 1.14 1wk1A4 LEU 80 HD23 0.25 -0.00 0.03 -0.04 0.89 1.12 1wk1A4 ASN 81 H 0.16 0.25 0.27 -0.55 8.53 8.66 1wk1A4 ASN 81 HA 0.07 0.23 0.82 -0.75 4.76 5.13 1wk1A4 ASN 81 HB2 0.05 -0.01 0.13 -0.04 2.88 3.00 1wk1A4 ASN 81 HB3 0.04 0.02 -0.08 -0.04 2.79 2.73 1wk1A4 ASN 81 HD21 0.04 -0.01 0.02 -0.04 7.03 7.05 1wk1A4 ASN 81 HD22 0.06 -0.03 0.00 -0.04 7.74 7.73 1wk1A4 GLN 82 H 0.18 0.04 -0.22 -0.55 8.47 7.93 1wk1A4 GLN 82 HA 0.09 0.15 0.65 -0.75 4.36 4.50 1wk1A4 GLN 82 HB2 0.09 -0.07 0.08 -0.04 2.15 2.21 1wk1A4 GLN 82 HB3 0.20 -0.04 0.06 -0.04 2.02 2.19 1wk1A4 GLN 82 HG2 0.28 -0.09 0.02 -0.04 2.40 2.57 1wk1A4 GLN 82 HG3 0.12 0.27 -0.11 -0.04 2.39 2.64 1wk1A4 GLN 82 HE21 0.01 0.36 0.25 -0.04 6.97 7.55 1wk1A4 GLN 82 HE22 0.40 -0.04 0.11 -0.04 7.69 8.12 1wk1A4 PRO 83 HA 0.03 0.13 0.39 -0.51 4.44 4.48 1wk1A4 PRO 83 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 1wk1A4 PRO 83 HB3 0.02 0.06 0.11 -0.04 2.02 2.16 1wk1A4 PRO 83 HG2 0.00 -0.05 0.10 -0.04 2.03 2.04 1wk1A4 PRO 83 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 1wk1A4 PRO 83 HD2 0.04 0.02 0.25 -0.04 3.68 3.95 1wk1A4 PRO 83 HD3 0.04 0.25 0.25 -0.04 3.65 4.15 1wk1A4 ILE 84 H -0.03 0.04 -0.13 -0.55 8.25 7.59 1wk1A4 ILE 84 HA -0.14 0.18 0.77 -0.75 4.18 4.23 1wk1A4 ILE 84 HB -0.14 -0.09 0.07 -0.04 1.89 1.69 1wk1A4 ILE 84 HG12 -0.08 0.10 -0.03 -0.04 1.49 1.44 1wk1A4 ILE 84 HG13 -0.05 -0.03 -0.04 -0.04 1.21 1.05 1wk1A4 ILE 84 HG23 -0.38 -0.01 -0.12 -0.04 0.93 0.39 1wk1A4 ILE 84 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 1wk1A4 THR 85 H -0.34 0.27 0.21 -0.55 8.28 7.87 1wk1A4 THR 85 HA -1.01 0.13 0.78 -0.75 4.39 3.53 1wk1A4 THR 85 HB -0.42 -0.19 0.10 -0.04 4.32 3.76 1wk1A4 THR 85 HG23 0.17 0.06 -0.20 -0.04 1.22 1.21 1wk1A4 TYR 86 H -2.21 0.11 0.13 -0.55 8.29 5.77 1wk1A4 TYR 86 HA -0.49 0.37 0.99 -0.75 4.56 4.68 1wk1A4 TYR 86 HB2 -2.30 -0.08 0.02 -0.04 3.06 0.66 1wk1A4 TYR 86 HB3 -0.66 -0.03 0.07 -0.04 2.98 2.32 1wk1A4 TYR 86 HD2 -0.97 0.05 0.01 -0.04 7.15 6.20 1wk1A4 TYR 86 HE2 -0.09 0.02 -0.14 -0.04 6.85 6.61 1wk1A4 TRP 87 H -0.34 -0.04 -0.07 -0.55 7.97 6.97 1wk1A4 TRP 87 HA 0.25 -0.10 0.30 -0.75 4.62 4.32 1wk1A4 TRP 87 HB2 0.03 0.02 0.01 -0.04 3.23 3.24 1wk1A4 TRP 87 HB3 0.06 0.14 -0.51 -0.04 3.23 2.88 1wk1A4 TRP 87 HD1 0.07 0.04 -0.01 -0.04 7.22 7.28 1wk1A4 TRP 87 HE1 0.11 0.05 -0.00 -0.04 10.20 10.32 1wk1A4 TRP 87 HE3 0.04 0.07 -0.18 -0.04 7.59 7.48 1wk1A4 TRP 87 HZ2 -0.97 0.01 -0.01 -0.04 7.44 6.42 1wk1A4 TRP 87 HZ3 -0.46 -0.04 -0.21 -0.04 7.13 6.38 1wk1A4 TRP 87 HH2 -2.27 -0.00 -0.10 -0.04 7.19 4.77 1wk1A4 ALA 88 H 0.31 0.52 0.27 -0.55 8.40 8.95 1wk1A4 ALA 88 HA 0.06 -0.04 0.42 -0.75 4.34 4.02 1wk1A4 ALA 88 HB3 0.06 -0.00 0.09 -0.04 1.41 1.51 1wk1A4 ASN 89 H 0.04 0.13 0.17 -0.55 8.53 8.32 1wk1A4 ASN 89 HA 0.04 0.05 0.44 -0.75 4.76 4.54 1wk1A4 ASN 89 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 1wk1A4 ASN 89 HB3 0.02 0.00 0.15 -0.04 2.79 2.93 1wk1A4 ASN 89 HD21 0.01 0.00 0.14 -0.04 7.03 7.15 1wk1A4 ASN 89 HD22 0.01 0.04 0.10 -0.04 7.74 7.85 1wk1A4 GLY 90 H 0.04 0.21 0.21 -0.55 8.43 8.35 1wk1A4 GLY 90 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1wk1A4 GLY 90 HA3 0.02 0.10 0.71 -0.51 4.01 4.33 1wk1A4 GLU 91 H 0.08 0.24 -0.81 -0.55 8.60 7.56 1wk1A4 GLU 91 HA -0.05 -0.12 -0.03 -0.75 4.29 3.34 1wk1A4 GLU 91 HB2 0.32 0.12 -0.15 -0.04 2.09 2.34 1wk1A4 GLU 91 HB3 0.34 -0.12 -0.02 -0.04 1.99 2.14 1wk1A4 GLU 91 HG2 0.10 0.09 -0.17 -0.04 2.34 2.31 1wk1A4 GLU 91 HG3 0.19 0.16 0.14 -0.04 2.34 2.79 1wk1A4 PRO 92 HA -0.45 -0.06 0.31 -0.51 4.44 3.72 1wk1A4 PRO 92 HB2 -0.21 0.14 -0.06 -0.04 2.28 2.10 1wk1A4 PRO 92 HB3 -1.96 -0.05 0.06 -0.04 2.02 0.03 1wk1A4 PRO 92 HG2 -0.35 0.06 0.02 -0.04 2.03 1.72 1wk1A4 PRO 92 HG3 -0.71 0.00 0.06 -0.04 2.03 1.34 1wk1A4 PRO 92 HD2 -0.46 0.15 0.29 -0.04 3.68 3.62 1wk1A4 PRO 92 HD3 -1.89 0.00 0.18 -0.04 3.65 1.90 1wk1A4 SER 93 H -0.04 0.06 0.13 -0.55 8.46 8.06 1wk1A4 SER 93 HA -0.04 0.27 0.82 -0.75 4.49 4.79 1wk1A4 SER 93 HB2 0.03 -0.01 0.04 -0.04 3.95 3.96 1wk1A4 SER 93 HB3 0.04 -0.04 0.06 -0.04 3.93 3.94 1wk1A4 ASN 94 H -0.02 0.19 0.09 -0.55 8.53 8.24 1wk1A4 ASN 94 HA -0.04 0.22 0.54 -0.75 4.76 4.72 1wk1A4 ASN 94 HB2 -0.03 0.02 0.18 -0.04 2.88 3.00 1wk1A4 ASN 94 HB3 -0.04 0.05 0.07 -0.04 2.79 2.82 1wk1A4 ASN 94 HD21 -0.02 0.01 0.06 -0.04 7.03 7.05 1wk1A4 ASN 94 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1wk1A4 ASP 95 H 0.01 0.14 -0.89 -0.55 8.40 7.11 1wk1A4 ASP 95 HA 0.01 0.12 0.52 -0.75 4.63 4.53 1wk1A4 ASP 95 HB2 0.03 -0.00 0.02 -0.04 2.71 2.73 1wk1A4 ASP 95 HB3 0.05 -0.02 0.07 -0.04 2.70 2.76 1wk1A4 PRO 96 HA -0.01 0.16 0.34 -0.51 4.44 4.43 1wk1A4 PRO 96 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.23 1wk1A4 PRO 96 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1wk1A4 PRO 96 HG2 0.01 -0.03 0.06 -0.04 2.03 2.02 1wk1A4 PRO 96 HG3 -0.00 0.06 0.08 -0.04 2.03 2.14 1wk1A4 PRO 96 HD2 0.01 -0.01 0.25 -0.04 3.68 3.88 1wk1A4 PRO 96 HD3 -0.00 0.32 0.28 -0.04 3.65 4.21 1wk1A4 THR 97 H 0.02 0.02 -0.26 -0.55 8.28 7.51 1wk1A4 THR 97 HA 0.02 0.18 0.63 -0.75 4.39 4.46 1wk1A4 THR 97 HB 0.03 -0.04 -0.01 -0.04 4.32 4.26 1wk1A4 THR 97 HG23 0.01 0.01 -0.05 -0.04 1.22 1.16 1wk1A4 ARG 98 H 0.05 -0.01 -0.23 -0.55 8.46 7.72 1wk1A4 ARG 98 HA 0.11 -0.03 0.26 -0.75 4.34 3.93 1wk1A4 ARG 98 HB2 0.10 0.05 -0.03 -0.04 1.90 1.98 1wk1A4 ARG 98 HB3 0.15 -0.00 -0.41 -0.04 1.80 1.50 1wk1A4 ARG 98 HG2 0.11 -0.07 -0.07 -0.04 1.67 1.59 1wk1A4 ARG 98 HG3 0.07 -0.12 -0.07 -0.04 1.67 1.51 1wk1A4 ARG 98 HD2 0.07 0.01 -0.03 -0.04 3.22 3.23 1wk1A4 ARG 98 HD3 0.07 -0.05 -0.04 -0.04 3.22 3.16 1wk1A4 GLN 99 H 0.10 0.05 0.13 -0.55 8.47 8.21 1wk1A4 GLN 99 HA 0.08 0.28 0.87 -0.75 4.36 4.83 1wk1A4 GLN 99 HB2 0.03 -0.06 0.02 -0.04 2.15 2.10 1wk1A4 GLN 99 HB3 0.02 0.02 -0.05 -0.04 2.02 1.97 1wk1A4 GLN 99 HG2 0.01 0.15 -0.71 -0.04 2.40 1.81 1wk1A4 GLN 99 HG3 0.01 0.01 -0.19 -0.04 2.39 2.18 1wk1A4 GLN 99 HE21 -0.02 0.08 -0.16 -0.04 6.97 6.84 1wk1A4 GLN 99 HE22 -0.03 -0.04 -0.09 -0.04 7.69 7.49 1wk1A4 CYS 100 H 0.13 0.04 0.27 -0.55 8.50 8.39 1wk1A4 CYS 100 HA 0.22 -0.02 0.81 -0.75 4.58 4.84 1wk1A4 CYS 100 HB2 -0.01 0.10 0.08 -0.04 2.97 3.11 1wk1A4 CYS 100 HB3 -0.04 0.12 0.14 -0.04 2.97 3.15 1wk1A4 VAL 101 H 0.26 0.32 0.27 -0.55 8.24 8.54 1wk1A4 VAL 101 HA 0.23 0.28 0.93 -0.75 4.13 4.82 1wk1A4 VAL 101 HB -0.19 0.02 -0.03 -0.04 2.12 1.87 1wk1A4 VAL 101 HG13 -0.34 0.03 -0.12 -0.04 0.97 0.50 1wk1A4 VAL 101 HG23 0.10 -0.03 -0.28 -0.04 0.95 0.69 1wk1A4 TYR 102 H -0.09 0.64 0.30 -0.55 8.29 8.58 1wk1A4 TYR 102 HA -0.04 0.03 1.02 -0.75 4.56 4.82 1wk1A4 TYR 102 HB2 -0.90 0.10 -0.26 -0.04 3.06 1.96 1wk1A4 TYR 102 HB3 -0.95 -0.04 -0.26 -0.04 2.98 1.69 1wk1A4 TYR 102 HD2 -0.21 0.07 -0.38 -0.04 7.15 6.58 1wk1A4 TYR 102 HE2 -0.09 -0.03 -0.15 -0.04 6.85 6.54 1wk1A4 PHE 103 H -0.24 0.43 0.23 -0.55 8.34 8.20 1wk1A4 PHE 103 HA -0.23 -0.04 0.32 -0.75 4.62 3.91 1wk1A4 PHE 103 HB2 -0.97 -0.03 0.02 -0.04 3.15 2.13 1wk1A4 PHE 103 HB3 -1.54 -0.04 0.15 -0.04 3.06 1.58 1wk1A4 PHE 103 HD2 0.06 -0.00 -0.14 -0.04 7.28 7.15 1wk1A4 PHE 103 HE2 0.07 -0.00 -0.10 -0.04 7.38 7.30 1wk1A4 PHE 103 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1wk1A4 ASP 104 H -0.52 0.60 0.36 -0.55 8.40 8.30 1wk1A4 ASP 104 HA 0.05 0.02 0.70 -0.75 4.63 4.64 1wk1A4 ASP 104 HB2 -0.54 0.15 0.19 -0.04 2.71 2.48 1wk1A4 ASP 104 HB3 -0.23 -0.03 0.32 -0.04 2.70 2.71 1wk1A4 GLY 105 H 0.12 0.37 0.12 -0.55 8.43 8.50 1wk1A4 GLY 105 HA2 0.05 0.07 0.53 -0.51 4.01 4.15 1wk1A4 GLY 105 HA3 0.17 0.33 0.42 -0.51 4.01 4.41 1wk1A4 ARG 106 H 0.05 0.12 -0.19 -0.55 8.46 7.89 1wk1A4 ARG 106 HA 0.02 0.15 0.64 -0.75 4.34 4.40 1wk1A4 ARG 106 HB2 0.03 0.02 0.02 -0.04 1.90 1.93 1wk1A4 ARG 106 HB3 0.02 0.02 0.17 -0.04 1.80 1.97 1wk1A4 ARG 106 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 1wk1A4 ARG 106 HG3 0.05 -0.13 -0.24 -0.04 1.67 1.31 1wk1A4 ARG 106 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.09 1wk1A4 ARG 106 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 1wk1A4 SER 107 H -0.04 0.35 -1.00 -0.55 8.46 7.23 1wk1A4 SER 107 HA -0.01 0.13 0.54 -0.75 4.49 4.39 1wk1A4 SER 107 HB2 -0.09 -0.05 0.06 -0.04 3.95 3.84 1wk1A4 SER 107 HB3 -0.11 0.20 -0.03 -0.04 3.93 3.95 1wk1A4 GLY 108 H -0.01 0.09 -0.75 -0.55 8.43 7.22 1wk1A4 GLY 108 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1wk1A4 GLY 108 HA3 -0.01 0.10 0.46 -0.51 4.01 4.06 1wk1A4 ASP 109 H -0.04 0.38 -0.96 -0.55 8.40 7.24 1wk1A4 ASP 109 HA -0.02 0.23 0.82 -0.75 4.63 4.91 1wk1A4 ASP 109 HB2 -0.03 0.12 -0.02 -0.04 2.71 2.74 1wk1A4 ASP 109 HB3 -0.03 -0.31 0.09 -0.04 2.70 2.40 1wk1A4 LYS 110 H -0.04 0.11 0.15 -0.55 8.42 8.09 1wk1A4 LYS 110 HA -0.12 0.31 0.79 -0.75 4.32 4.55 1wk1A4 LYS 110 HB2 -0.05 -0.00 -0.03 -0.04 1.87 1.75 1wk1A4 LYS 110 HB3 0.00 0.10 -0.00 -0.04 1.79 1.84 1wk1A4 LYS 110 HG2 -0.02 0.01 0.09 -0.04 1.46 1.50 1wk1A4 LYS 110 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.35 1wk1A4 LYS 110 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 1wk1A4 LYS 110 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1wk1A4 LYS 110 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1wk1A4 LYS 110 HE3 -0.03 -0.03 -0.12 -0.04 2.99 2.77 1wk1A4 SER 111 H -0.06 0.03 0.08 -0.55 8.46 7.97 1wk1A4 SER 111 HA -0.02 0.11 0.54 -0.75 4.49 4.36 1wk1A4 SER 111 HB2 0.00 -0.05 0.10 -0.04 3.95 3.97 1wk1A4 SER 111 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.92 1wk1A4 LYS 112 H -0.09 -0.03 -0.58 -0.55 8.42 7.17 1wk1A4 LYS 112 HA -0.03 0.51 0.71 -0.75 4.32 4.76 1wk1A4 LYS 112 HB2 -0.04 0.02 0.03 -0.04 1.87 1.84 1wk1A4 LYS 112 HB3 -0.01 -0.11 0.25 -0.04 1.79 1.88 1wk1A4 LYS 112 HG2 0.01 0.16 -0.13 -0.04 1.46 1.46 1wk1A4 LYS 112 HG3 -0.01 -0.14 -0.33 -0.04 1.46 0.94 1wk1A4 LYS 112 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1wk1A4 LYS 112 HD3 0.01 -0.06 0.06 -0.04 1.68 1.64 1wk1A4 LYS 112 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1wk1A4 LYS 112 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 1wk1A4 VAL 113 H -0.25 0.20 -0.44 -0.55 8.24 7.20 1wk1A4 VAL 113 HA -0.29 0.29 0.65 -0.75 4.13 4.03 1wk1A4 VAL 113 HB -1.19 -0.17 -0.04 -0.04 2.12 0.69 1wk1A4 VAL 113 HG13 -0.44 -0.01 0.06 -0.04 0.97 0.55 1wk1A4 VAL 113 HG23 -0.73 -0.04 -0.04 -0.04 0.95 0.11 1wk1A4 TRP 114 H -0.02 0.24 -0.20 -0.55 7.97 7.45 1wk1A4 TRP 114 HA -0.31 0.02 0.35 -0.75 4.62 3.93 1wk1A4 TRP 114 HB2 -0.23 0.18 -0.67 -0.04 3.23 2.46 1wk1A4 TRP 114 HB3 -0.51 -0.01 -0.18 -0.04 3.23 2.49 1wk1A4 TRP 114 HD1 -0.24 -0.00 -0.22 -0.04 7.22 6.72 1wk1A4 TRP 114 HE1 0.22 0.01 -0.03 -0.04 10.20 10.36 1wk1A4 TRP 114 HE3 -3.09 0.05 -0.03 -0.04 7.59 4.48 1wk1A4 TRP 114 HZ2 0.45 0.31 0.10 -0.04 7.44 8.25 1wk1A4 TRP 114 HZ3 -0.95 0.11 0.04 -0.04 7.13 6.29 1wk1A4 TRP 114 HH2 -0.01 0.06 0.04 -0.04 7.19 7.24 1wk1A4 THR 115 H -0.21 0.26 0.26 -0.55 8.28 8.03 1wk1A4 THR 115 HA 0.11 0.02 0.74 -0.75 4.39 4.50 1wk1A4 THR 115 HB -0.60 0.07 0.08 -0.04 4.32 3.82 1wk1A4 THR 115 HG23 0.04 0.05 -0.04 -0.04 1.22 1.23 1wk1A4 THR 116 H 0.13 0.07 0.13 -0.55 8.28 8.06 1wk1A4 THR 116 HA 0.24 0.21 0.53 -0.75 4.39 4.62 1wk1A4 THR 116 HB 0.19 0.06 -0.21 -0.04 4.32 4.33 1wk1A4 THR 116 HG23 0.23 -0.04 -0.05 -0.04 1.22 1.32 1wk1A4 ASP 117 H 0.31 0.75 0.28 -0.55 8.40 9.19 1wk1A4 ASP 117 HA 0.21 0.00 0.48 -0.75 4.63 4.57 1wk1A4 ASP 117 HB2 0.47 0.13 -0.42 -0.04 2.71 2.85 1wk1A4 ASP 117 HB3 0.47 0.05 -0.12 -0.04 2.70 3.06 1wk1A4 THR 118 H 0.17 0.14 0.13 -0.55 8.28 8.17 1wk1A4 THR 118 HA 0.09 0.19 0.53 -0.75 4.39 4.45 1wk1A4 THR 118 HB 0.08 0.07 0.09 -0.04 4.32 4.51 1wk1A4 THR 118 HG23 0.11 -0.05 0.05 -0.04 1.22 1.30 1wk1A4 CYS 119 H -0.00 0.24 0.27 -0.55 8.50 8.46 1wk1A4 CYS 119 HA -0.39 0.19 0.70 -0.75 4.58 4.33 1wk1A4 CYS 119 HB2 -0.14 0.06 0.21 -0.04 2.97 3.06 1wk1A4 CYS 119 HB3 -0.31 -0.03 0.29 -0.04 2.97 2.88 1wk1A4 ALA 120 H 0.05 0.04 -0.81 -0.55 8.40 7.13 1wk1A4 ALA 120 HA -0.04 0.18 0.90 -0.75 4.34 4.63 1wk1A4 ALA 120 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 1wk1A4 THR 121 H 0.19 0.04 -0.04 -0.55 8.28 7.93 1wk1A4 THR 121 HA 0.10 0.12 0.43 -0.75 4.39 4.29 1wk1A4 THR 121 HB 0.36 0.04 0.07 -0.04 4.32 4.75 1wk1A4 THR 121 HG23 -0.02 0.02 -0.25 -0.04 1.22 0.93 1wk1A4 PRO 122 HA 0.18 -0.07 0.09 -0.51 4.44 4.13 1wk1A4 PRO 122 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 1wk1A4 PRO 122 HB3 0.07 0.01 0.01 -0.04 2.02 2.06 1wk1A4 PRO 122 HG2 0.04 0.03 0.13 -0.04 2.03 2.19 1wk1A4 PRO 122 HG3 0.04 0.03 0.09 -0.04 2.03 2.14 1wk1A4 PRO 122 HD2 0.06 0.03 0.19 -0.04 3.68 3.91 1wk1A4 PRO 122 HD3 0.06 0.26 0.27 -0.04 3.65 4.19 1wk1A4 ARG 123 H 0.45 0.36 0.05 -0.55 8.46 8.77 1wk1A4 ARG 123 HA 0.02 0.19 0.81 -0.75 4.34 4.60 1wk1A4 ARG 123 HB2 -0.42 -0.03 -0.12 -0.04 1.90 1.29 1wk1A4 ARG 123 HB3 -0.43 0.14 0.01 -0.04 1.80 1.48 1wk1A4 ARG 123 HG2 -0.19 0.06 0.05 -0.04 1.67 1.56 1wk1A4 ARG 123 HG3 -0.23 -0.09 -0.44 -0.04 1.67 0.88 1wk1A4 ARG 123 HD2 -1.14 -0.06 -0.24 -0.04 3.22 1.74 1wk1A4 ARG 123 HD3 -0.49 0.12 -0.20 -0.04 3.22 2.60 1wk1A4 PRO 124 HA 0.18 0.30 0.47 -0.51 4.44 4.88 1wk1A4 PRO 124 HB2 -0.02 -0.08 -0.11 -0.04 2.28 2.02 1wk1A4 PRO 124 HB3 -0.03 0.19 -0.10 -0.04 2.02 2.05 1wk1A4 PRO 124 HG2 0.11 0.02 0.00 -0.04 2.03 2.12 1wk1A4 PRO 124 HG3 0.01 -0.03 0.02 -0.04 2.03 1.99 1wk1A4 PRO 124 HD2 -0.06 0.26 0.39 -0.04 3.68 4.23 1wk1A4 PRO 124 HD3 0.01 0.10 0.23 -0.04 3.65 3.95 1wk1A4 PHE 125 H -0.30 0.29 0.28 -0.55 8.34 8.05 1wk1A4 PHE 125 HA 0.33 0.16 0.87 -0.75 4.62 5.22 1wk1A4 PHE 125 HB2 0.19 -0.11 0.15 -0.04 3.15 3.33 1wk1A4 PHE 125 HB3 0.35 0.07 0.02 -0.04 3.06 3.46 1wk1A4 PHE 125 HD2 0.12 0.02 -0.08 -0.04 7.28 7.29 1wk1A4 PHE 125 HE2 -0.05 0.05 -0.05 -0.04 7.38 7.30 1wk1A4 PHE 125 HZ -0.52 0.00 -0.04 -0.04 7.32 6.72 1wk1A4 ILE 126 H 0.37 0.23 0.21 -0.55 8.25 8.51 1wk1A4 ILE 126 HA -0.10 0.28 0.78 -0.75 4.18 4.39 1wk1A4 ILE 126 HB 0.11 0.00 0.00 -0.04 1.89 1.96 1wk1A4 ILE 126 HG12 -0.24 0.09 -0.62 -0.04 1.49 0.69 1wk1A4 ILE 126 HG13 -0.25 -0.04 -0.73 -0.04 1.21 0.16 1wk1A4 ILE 126 HG23 0.09 -0.03 -0.17 -0.04 0.93 0.78 1wk1A4 ILE 126 HD13 -0.56 0.02 -0.27 -0.04 0.88 0.03 1wk1A4 CYS 127 H -0.08 0.25 0.18 -0.55 8.50 8.29 1wk1A4 CYS 127 HA 0.01 0.20 0.76 -0.75 4.58 4.80 1wk1A4 CYS 127 HB2 -0.81 0.08 0.02 -0.04 2.97 2.22 1wk1A4 CYS 127 HB3 -0.36 0.02 -0.11 -0.04 2.97 2.49 1wk1A4 GLN 128 H -0.11 0.86 0.18 -0.55 8.47 8.86 1wk1A4 GLN 128 HA 0.27 0.08 1.01 -0.75 4.36 4.96 1wk1A4 GLN 128 HB2 0.11 -0.05 0.04 -0.04 2.15 2.21 1wk1A4 GLN 128 HB3 -0.14 0.10 0.08 -0.04 2.02 2.01 1wk1A4 GLN 128 HG2 -0.17 0.12 -0.34 -0.04 2.40 1.97 1wk1A4 GLN 128 HG3 0.04 -0.04 0.08 -0.04 2.39 2.43 1wk1A4 GLN 128 HE21 0.16 0.14 0.02 -0.04 6.97 7.25 1wk1A4 GLN 128 HE22 0.10 -0.07 0.02 -0.04 7.69 7.70 1wk1A4 LYS 129 H 0.04 0.09 0.16 -0.55 8.42 8.16 1wk1A4 LYS 129 HA 0.11 0.21 0.71 -0.75 4.32 4.60 1wk1A4 LYS 129 HB2 -0.24 -0.02 0.09 -0.04 1.87 1.66 1wk1A4 LYS 129 HB3 -0.08 -0.07 0.05 -0.04 1.79 1.65 1wk1A4 LYS 129 HG2 -0.73 0.13 -0.00 -0.04 1.46 0.82 1wk1A4 LYS 129 HG3 -2.54 -0.03 -0.05 -0.04 1.46 -1.20 1wk1A4 LYS 129 HD2 -2.34 -0.01 0.00 -0.04 1.69 -0.70 1wk1A4 LYS 129 HD3 -0.87 -0.05 0.02 -0.04 1.68 0.74 1wk1A4 LYS 129 HE2 -0.45 0.17 0.01 -0.04 2.99 2.68 1wk1A4 LYS 129 HE3 -1.30 -0.01 -0.05 -0.04 2.99 1.60 1wk1A4 HIS 130 H 0.38 0.23 0.08 -0.55 8.41 8.55 1wk1A4 HIS 130 HA 0.20 0.17 0.91 -0.75 4.63 5.16 1wk1A4 HIS 130 HB2 0.11 0.02 0.02 -0.04 3.26 3.38 1wk1A4 HIS 130 HB3 0.28 0.05 -0.03 -0.04 3.20 3.45 1wk1A4 HIS 130 HD2 0.05 0.00 -0.01 -0.04 6.97 6.97 1wk1A4 HIS 130 HE1 0.08 0.05 0.02 -0.04 7.75 7.85 1wk1A4 ARG 131 H 0.08 0.22 -0.01 -0.55 8.46 8.19 1wk1A4 ARG 131 HA -0.06 0.04 0.27 -0.75 4.34 3.83 1wk1A4 ARG 131 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.78 1wk1A4 ARG 131 HB3 -0.04 0.09 0.04 -0.04 1.80 1.85 1wk1A4 ARG 131 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.61 1wk1A4 ARG 131 HG3 -0.09 0.04 0.03 -0.04 1.67 1.62 1wk1A4 ARG 131 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.17 1wk1A4 ARG 131 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1wk1A4 TYR 132 H 0.10 -0.09 -0.47 -0.55 8.29 7.28 1wk1A4 TYR 132 HA -0.26 0.12 0.47 -0.75 4.56 4.13 1wk1A4 TYR 132 HB2 -0.16 0.06 0.02 -0.04 3.06 2.94 1wk1A4 TYR 132 HB3 -0.23 -0.11 0.01 -0.04 2.98 2.61 1wk1A4 TYR 132 HD2 -0.15 -0.05 -0.09 -0.04 7.15 6.82 1wk1A4 TYR 132 HE2 -0.13 0.05 -0.00 -0.04 6.85 6.72 1wk1A4 ASP 133 H -0.06 0.19 0.09 -0.55 8.40 8.07 1wk1A4 ASP 133 HA -0.31 0.13 0.83 -0.75 4.63 4.53 1wk1A4 ASP 133 HB2 -0.16 0.07 -0.11 -0.04 2.71 2.47 1wk1A4 ASP 133 HB3 -0.08 0.01 0.18 -0.04 2.70 2.76 1wk1A4 SER 134 H -0.08 0.24 -0.08 -0.55 8.46 7.99 1wk1A4 SER 134 HA 0.02 0.03 0.46 -0.75 4.49 4.24 1wk1A4 SER 134 HB2 0.19 0.02 -0.07 -0.04 3.95 4.04 1wk1A4 SER 134 HB3 0.08 0.19 -0.01 -0.04 3.93 4.15 1wk1A4 ASP 135 H -0.11 0.15 0.05 -0.55 8.40 7.95 1wk1A4 ASP 135 HA -0.07 0.13 0.60 -0.75 4.63 4.54 1wk1A4 ASP 135 HB2 -0.13 -0.04 0.13 -0.04 2.71 2.63 1wk1A4 ASP 135 HB3 -0.31 0.00 0.25 -0.04 2.70 2.60 1wk1A4 HIS 136 H 0.04 0.52 0.26 -0.55 8.41 8.69 1wk1A4 HIS 136 HA 0.02 0.08 0.49 -0.75 4.63 4.47 1wk1A4 HIS 136 HB2 0.03 -0.03 -0.24 -0.04 3.26 2.99 1wk1A4 HIS 136 HB3 0.02 0.01 0.06 -0.04 3.20 3.26 1wk1A4 HIS 136 HD2 0.02 -0.10 -0.27 -0.04 6.97 6.58 1wk1A4 HIS 136 HE1 0.01 -0.07 0.04 -0.04 7.75 7.69 1wk1A4 LYS 137 H 0.15 0.18 0.16 -0.55 8.42 8.35 1wk1A4 LYS 137 HA 0.06 0.21 0.98 -0.75 4.32 4.81 1wk1A4 LYS 137 HB2 0.06 -0.06 0.10 -0.04 1.87 1.92 1wk1A4 LYS 137 HB3 0.05 0.13 0.06 -0.04 1.79 1.98 1wk1A4 LYS 137 HG2 0.04 0.04 0.00 -0.04 1.46 1.50 1wk1A4 LYS 137 HG3 0.05 0.08 -0.03 -0.04 1.46 1.52 1wk1A4 LYS 137 HD2 0.06 -0.24 -0.47 -0.04 1.69 1.00 1wk1A4 LYS 137 HD3 0.05 0.01 -0.07 -0.04 1.68 1.62 1wk1A4 LYS 137 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 1wk1A4 LYS 137 HE3 0.04 0.04 -0.09 -0.04 2.99 2.94 1wk1A4 PRO 138 HA 0.03 0.06 0.40 -0.51 4.44 4.41 1wk1A4 PRO 138 HB2 0.02 -0.01 0.05 -0.04 2.28 2.30 1wk1A4 PRO 138 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 1wk1A4 PRO 138 HG2 0.04 -0.06 -0.02 -0.04 2.03 1.96 1wk1A4 PRO 138 HG3 0.07 0.15 0.09 -0.04 2.03 2.29 1wk1A4 PRO 138 HD2 0.05 0.08 0.22 -0.04 3.68 4.00 1wk1A4 PRO 138 HD3 0.04 0.16 0.18 -0.04 3.65 3.99 1wk1A4 ASN 139 H 0.01 0.17 0.05 -0.55 8.53 8.21 1wk1A4 ASN 139 HA 0.01 0.19 0.84 -0.75 4.76 5.05 1wk1A4 ASN 139 HB2 0.00 -0.04 0.13 -0.04 2.88 2.93 1wk1A4 ASN 139 HB3 0.00 -0.01 0.07 -0.04 2.79 2.81 1wk1A4 ASN 139 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1wk1A4 ASN 139 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 1wk1A4 THR 140 H 0.00 0.18 -0.05 -0.55 8.28 7.86 1wk1A4 THR 140 HA -0.02 0.22 0.90 -0.75 4.39 4.74 1wk1A4 THR 140 HB -0.06 -0.04 0.07 -0.04 4.32 4.25 1wk1A4 THR 140 HG23 -0.04 0.06 -0.10 -0.04 1.22 1.10 1wk1A4 ILE 141 H -0.03 0.18 0.13 -0.55 8.25 7.98 1wk1A4 ILE 141 HA 0.00 0.19 0.91 -0.75 4.18 4.54 1wk1A4 ILE 141 HB -0.00 0.02 -0.01 -0.04 1.89 1.86 1wk1A4 ILE 141 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.27 1wk1A4 ILE 141 HG13 0.01 -0.01 0.08 -0.04 1.21 1.25 1wk1A4 ILE 141 HG23 -0.01 -0.01 0.06 -0.04 0.93 0.93 1wk1A4 ILE 141 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 1wk1A4 GLY 142 H 0.02 0.27 0.17 -0.55 8.43 8.34 1wk1A4 GLY 142 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 1wk1A4 GLY 142 HA3 0.06 0.14 0.79 -0.51 4.01 4.48 1wk1A4 ASP 143 H 0.10 0.15 0.15 -0.55 8.40 8.25 1wk1A4 ASP 143 HA 0.04 0.35 0.94 -0.75 4.63 5.21 1wk1A4 ASP 143 HB2 0.03 0.03 0.13 -0.04 2.71 2.85 1wk1A4 ASP 143 HB3 0.04 -0.01 -0.06 -0.04 2.70 2.62 1wk1A4 ALA 144 H 0.03 0.19 0.06 -0.55 8.40 8.13 1wk1A4 ALA 144 HA 0.05 0.12 0.75 -0.75 4.34 4.51 1wk1A4 ALA 144 HB3 0.03 -0.00 -0.19 -0.04 1.41 1.20 1wk1A4 SER 145 H 0.01 0.29 0.11 -0.55 8.46 8.32 1wk1A4 SER 145 HA -0.01 0.14 0.95 -0.75 4.49 4.81 1wk1A4 SER 145 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.95 1wk1A4 SER 145 HB3 -0.04 0.02 0.00 -0.04 3.93 3.87 1wk1A4 GLY 146 H -0.01 0.04 0.13 -0.55 8.43 8.03 1wk1A4 GLY 146 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 1wk1A4 GLY 146 HA3 -0.01 0.12 0.45 -0.51 4.01 4.07 1wk1A4 PRO 147 HA 0.00 0.01 0.40 -0.51 4.44 4.34 1wk1A4 PRO 147 HB2 0.01 0.08 -0.10 -0.04 2.28 2.23 1wk1A4 PRO 147 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1wk1A4 PRO 147 HG2 0.01 0.07 -0.02 -0.04 2.03 2.04 1wk1A4 PRO 147 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 1wk1A4 PRO 147 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 1wk1A4 PRO 147 HD3 -0.00 0.07 0.16 -0.04 3.65 3.84 1wk1A4 SER 148 H 0.01 -0.01 0.14 -0.55 8.46 8.06 1wk1A4 SER 148 HA 0.02 0.28 0.84 -0.75 4.49 4.87 1wk1A4 SER 148 HB2 0.01 -0.09 0.13 -0.04 3.95 3.97 1wk1A4 SER 148 HB3 0.01 0.07 0.02 -0.04 3.93 4.00 1wk1A4 SER 149 H 0.01 -0.02 0.14 -0.55 8.46 8.04 1wk1A4 SER 149 HA 0.01 0.12 0.63 -0.75 4.49 4.49 1wk1A4 SER 149 HB2 0.01 -0.04 0.18 -0.04 3.95 4.05 1wk1A4 SER 149 HB3 0.01 0.03 0.00 -0.04 3.93 3.94 1wk1A4 GLY 150 H 0.01 0.21 0.09 -0.55 8.43 8.20 1wk1A4 GLY 150 HA2 0.01 0.02 0.14 -0.51 4.01 3.67 1wk1A4 GLY 150 HA3 0.01 0.23 0.71 -0.51 4.01 4.45