============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 28 1.040 3.412 4.746 -13.931 -99.200 -91.000 TRP6 28 1.020 3.362 2.480 -13.289 -99.200 -91.000 TYR 37 0.840 2.432 6.366 -9.421 -99.200 -91.000 PHE 51 1.000 15.251 4.050 -6.460 -99.200 -91.000 TYR 64 0.840 -1.859 -1.076 -1.638 -99.200 -91.000 TRP 84 1.040 21.461 0.373 4.512 -99.200 -91.000 TRP6 84 1.020 23.395 0.186 3.216 -99.200 -91.000 TRP 97 1.040 10.904 2.015 3.372 -99.200 -91.000 TRP6 97 1.020 10.891 4.260 2.660 -99.200 -91.000 HIS 99 0.900 16.095 1.899 2.296 -99.200 -91.000 TYR 103 0.840 14.472 -7.809 -8.873 -99.200 -91.000 PHE 106 1.000 5.138 -6.294 -5.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xfeA1 ASN 2 HA 0.01 -0.11 0.26 -0.75 4.76 4.17 2xfeA1 ASN 2 HB2 0.01 0.25 0.21 -0.04 2.88 3.31 2xfeA1 ASN 2 HB3 0.02 -0.08 -0.05 -0.04 2.79 2.64 2xfeA1 ASN 2 HD21 0.01 -0.11 -0.07 -0.04 7.03 6.82 2xfeA1 ASN 2 HD22 0.01 0.36 -0.05 -0.04 7.74 8.01 2xfeA1 SER 3 H 0.01 0.07 0.20 -0.55 8.46 8.19 2xfeA1 SER 3 HA 0.03 0.29 1.00 -0.75 4.49 5.06 2xfeA1 SER 3 HB2 0.01 -0.16 0.14 -0.04 3.95 3.90 2xfeA1 SER 3 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 2xfeA1 ILE 4 H 0.05 0.70 0.36 -0.55 8.25 8.82 2xfeA1 ILE 4 HA 0.01 0.34 1.20 -0.75 4.18 4.98 2xfeA1 ILE 4 HB 0.08 -0.04 0.05 -0.04 1.89 1.93 2xfeA1 ILE 4 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 2xfeA1 ILE 4 HG13 0.03 -0.01 -0.59 -0.04 1.21 0.60 2xfeA1 ILE 4 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 2xfeA1 ILE 4 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.69 2xfeA1 THR 5 H -0.00 0.71 0.35 -0.55 8.28 8.78 2xfeA1 THR 5 HA -0.04 0.31 1.06 -0.75 4.39 4.96 2xfeA1 THR 5 HB 0.01 -0.07 0.13 -0.04 4.32 4.35 2xfeA1 THR 5 HG23 -0.07 -0.01 -0.22 -0.04 1.22 0.87 2xfeA1 VAL 6 H -0.18 0.86 0.39 -0.55 8.24 8.75 2xfeA1 VAL 6 HA -0.18 0.17 1.03 -0.75 4.13 4.39 2xfeA1 VAL 6 HB -0.34 0.00 0.13 -0.04 2.12 1.88 2xfeA1 VAL 6 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.59 2xfeA1 VAL 6 HG23 0.04 0.01 -0.15 -0.04 0.95 0.80 2xfeA1 ARG 7 H -0.34 0.66 0.32 -0.55 8.46 8.55 2xfeA1 ARG 7 HA -0.22 0.37 0.99 -0.75 4.34 4.72 2xfeA1 ARG 7 HB2 -0.61 -0.01 -0.05 -0.04 1.90 1.19 2xfeA1 ARG 7 HB3 -1.17 -0.09 0.20 -0.04 1.80 0.70 2xfeA1 ARG 7 HG2 -0.44 -0.10 -0.11 -0.04 1.67 0.98 2xfeA1 ARG 7 HG3 -0.26 0.09 -0.11 -0.04 1.67 1.35 2xfeA1 ARG 7 HD2 -0.18 -0.00 -0.19 -0.04 3.22 2.81 2xfeA1 ARG 7 HD3 -0.25 -0.01 -0.11 -0.04 3.22 2.80 2xfeA1 ALA 8 H -0.08 0.64 0.38 -0.55 8.40 8.80 2xfeA1 ALA 8 HA -0.21 0.14 1.03 -0.75 4.34 4.54 2xfeA1 ALA 8 HB3 -0.22 -0.00 -0.13 -0.04 1.41 1.02 2xfeA1 ARG 9 H -0.23 0.65 0.39 -0.55 8.46 8.73 2xfeA1 ARG 9 HA -0.07 0.18 0.60 -0.75 4.34 4.29 2xfeA1 ARG 9 HB2 -0.06 0.14 -0.33 -0.04 1.90 1.61 2xfeA1 ARG 9 HB3 -0.09 -0.11 -0.53 -0.04 1.80 1.02 2xfeA1 ARG 9 HG2 -0.17 -0.08 -0.13 -0.04 1.67 1.24 2xfeA1 ARG 9 HG3 -0.25 -0.15 -0.06 -0.04 1.67 1.17 2xfeA1 ARG 9 HD2 -0.03 -0.08 -0.42 -0.04 3.22 2.65 2xfeA1 ARG 9 HD3 -0.02 0.33 -0.09 -0.04 3.22 3.39 2xfeA1 GLY 10 H -0.06 0.79 0.19 -0.55 8.43 8.80 2xfeA1 GLY 10 HA2 -0.12 0.30 0.96 -0.51 4.01 4.64 2xfeA1 GLY 10 HA3 -0.07 -0.20 0.37 -0.51 4.01 3.59 2xfeA1 VAL 11 H 0.03 0.26 0.31 -0.55 8.24 8.28 2xfeA1 VAL 11 HA 0.08 0.18 0.70 -0.75 4.13 4.34 2xfeA1 VAL 11 HB 0.09 -0.12 0.24 -0.04 2.12 2.29 2xfeA1 VAL 11 HG13 0.05 0.02 -0.04 -0.04 0.97 0.97 2xfeA1 VAL 11 HG23 0.24 0.02 -0.06 -0.04 0.95 1.11 2xfeA1 ASN 12 H 0.03 -0.14 0.13 -0.55 8.53 8.00 2xfeA1 ASN 12 HA 0.03 0.40 1.20 -0.75 4.76 5.64 2xfeA1 ASN 12 HB2 0.03 0.05 0.12 -0.04 2.88 3.04 2xfeA1 ASN 12 HB3 0.04 0.15 -0.08 -0.04 2.79 2.85 2xfeA1 ASN 12 HD21 0.05 0.00 -0.17 -0.04 7.03 6.87 2xfeA1 ASN 12 HD22 0.04 0.07 -0.07 -0.04 7.74 7.73 2xfeA1 GLY 13 H 0.01 -0.09 -0.14 -0.55 8.43 7.67 2xfeA1 GLY 13 HA2 0.01 0.05 0.06 -0.51 4.01 3.62 2xfeA1 GLY 13 HA3 0.02 0.13 0.49 -0.51 4.01 4.14 2xfeA1 GLN 14 H 0.04 -0.07 -0.20 -0.55 8.47 7.69 2xfeA1 GLN 14 HA 0.05 0.27 0.78 -0.75 4.36 4.70 2xfeA1 GLN 14 HB2 0.06 -0.07 -0.09 -0.04 2.15 2.01 2xfeA1 GLN 14 HB3 0.06 0.03 0.03 -0.04 2.02 2.09 2xfeA1 GLN 14 HG2 0.04 0.06 -0.06 -0.04 2.40 2.39 2xfeA1 GLN 14 HG3 0.04 0.03 -0.27 -0.04 2.39 2.15 2xfeA1 GLN 14 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 2xfeA1 GLN 14 HE22 0.03 0.03 -0.05 -0.04 7.69 7.65 2xfeA1 GLU 15 H 0.03 -0.11 -0.05 -0.55 8.60 7.93 2xfeA1 GLU 15 HA 0.20 0.08 0.23 -0.75 4.29 4.05 2xfeA1 GLU 15 HB2 -0.08 -0.04 0.03 -0.04 2.09 1.96 2xfeA1 GLU 15 HB3 -0.17 0.07 -0.13 -0.04 1.99 1.72 2xfeA1 GLU 15 HG2 -0.28 0.11 -0.20 -0.04 2.34 1.92 2xfeA1 GLU 15 HG3 0.11 0.09 -0.07 -0.04 2.34 2.42 2xfeA1 SER 16 H 0.27 0.07 0.19 -0.55 8.46 8.44 2xfeA1 SER 16 HA 0.09 0.40 1.09 -0.75 4.49 5.32 2xfeA1 SER 16 HB2 0.08 0.10 -0.02 -0.04 3.95 4.07 2xfeA1 SER 16 HB3 0.10 -0.14 0.09 -0.04 3.93 3.95 2xfeA1 VAL 17 H 0.10 0.62 0.32 -0.55 8.24 8.72 2xfeA1 VAL 17 HA 0.15 0.38 1.12 -0.75 4.13 5.02 2xfeA1 VAL 17 HB 0.12 -0.00 -0.10 -0.04 2.12 2.09 2xfeA1 VAL 17 HG13 0.01 -0.03 -0.32 -0.04 0.97 0.60 2xfeA1 VAL 17 HG23 0.11 0.00 -0.17 -0.04 0.95 0.85 2xfeA1 SER 18 H 0.09 0.58 0.33 -0.55 8.46 8.91 2xfeA1 SER 18 HA -0.10 0.25 1.11 -0.75 4.49 5.00 2xfeA1 SER 18 HB2 0.01 -0.04 0.05 -0.04 3.95 3.94 2xfeA1 SER 18 HB3 -0.06 0.04 -0.08 -0.04 3.93 3.79 2xfeA1 LEU 19 H -0.19 0.73 0.34 -0.55 8.37 8.70 2xfeA1 LEU 19 HA 0.08 0.23 0.97 -0.75 4.35 4.88 2xfeA1 LEU 19 HB2 0.27 -0.01 0.04 -0.04 1.64 1.90 2xfeA1 LEU 19 HB3 -0.14 -0.03 0.20 -0.04 1.64 1.63 2xfeA1 LEU 19 HG 0.02 -0.04 -0.35 -0.04 1.64 1.23 2xfeA1 LEU 19 HD13 0.07 0.04 -0.07 -0.04 0.93 0.93 2xfeA1 LEU 19 HD23 0.17 0.00 -0.13 -0.04 0.89 0.89 2xfeA1 GLN 20 H 0.03 0.76 0.35 -0.55 8.47 9.06 2xfeA1 GLN 20 HA -0.04 0.27 0.97 -0.75 4.36 4.82 2xfeA1 GLN 20 HB2 -0.04 -0.07 -0.01 -0.04 2.15 2.00 2xfeA1 GLN 20 HB3 -0.05 -0.07 -0.27 -0.04 2.02 1.60 2xfeA1 GLN 20 HG2 -0.04 0.04 -0.39 -0.04 2.40 1.97 2xfeA1 GLN 20 HG3 -0.03 -0.07 -0.58 -0.04 2.39 1.67 2xfeA1 GLN 20 HE21 -0.01 -0.00 -0.15 -0.04 6.97 6.76 2xfeA1 GLN 20 HE22 -0.02 0.00 -0.19 -0.04 7.69 7.44 2xfeA1 VAL 21 H -0.02 0.79 0.22 -0.55 8.24 8.68 2xfeA1 VAL 21 HA 0.01 0.31 0.76 -0.75 4.13 4.45 2xfeA1 VAL 21 HB -0.00 -0.02 -0.04 -0.04 2.12 2.02 2xfeA1 VAL 21 HG13 0.01 0.07 -0.50 -0.04 0.97 0.51 2xfeA1 VAL 21 HG23 0.01 0.00 -0.28 -0.04 0.95 0.64 2xfeA1 GLY 22 H -0.00 0.48 -0.07 -0.55 8.43 8.29 2xfeA1 GLY 22 HA2 -0.01 -0.11 0.35 -0.51 4.01 3.73 2xfeA1 GLY 22 HA3 -0.01 0.17 0.51 -0.51 4.01 4.17 2xfeA1 GLY 23 H -0.04 0.10 -0.40 -0.55 8.43 7.55 2xfeA1 GLY 23 HA2 -0.05 -0.03 0.16 -0.51 4.01 3.57 2xfeA1 GLY 23 HA3 -0.03 0.15 0.55 -0.51 4.01 4.16 2xfeA1 THR 24 H -0.03 0.42 -0.57 -0.55 8.28 7.55 2xfeA1 THR 24 HA -0.03 0.13 0.62 -0.75 4.39 4.35 2xfeA1 THR 24 HB -0.02 0.14 0.07 -0.04 4.32 4.46 2xfeA1 THR 24 HG23 -0.03 -0.00 -0.19 -0.04 1.22 0.95 2xfeA1 THR 25 H -0.04 0.19 0.11 -0.55 8.28 7.99 2xfeA1 THR 25 HA -0.06 0.09 0.58 -0.75 4.39 4.24 2xfeA1 THR 25 HB -0.06 0.01 0.11 -0.04 4.32 4.34 2xfeA1 THR 25 HG23 -0.11 -0.01 -0.25 -0.04 1.22 0.81 2xfeA1 VAL 26 H -0.08 0.62 0.44 -0.55 8.24 8.66 2xfeA1 VAL 26 HA -0.07 0.08 0.60 -0.75 4.13 3.98 2xfeA1 VAL 26 HB -0.07 0.03 0.08 -0.04 2.12 2.12 2xfeA1 VAL 26 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 2xfeA1 VAL 26 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2xfeA1 GLN 27 H -0.27 0.34 0.20 -0.55 8.47 8.20 2xfeA1 GLN 27 HA -0.37 0.12 0.69 -0.75 4.36 4.04 2xfeA1 GLN 27 HB2 -0.32 0.14 -0.27 -0.04 2.15 1.65 2xfeA1 GLN 27 HB3 -0.78 -0.08 -0.12 -0.04 2.02 0.99 2xfeA1 GLN 27 HG2 -0.97 0.01 -0.11 -0.04 2.40 1.29 2xfeA1 GLN 27 HG3 -1.79 0.04 -0.22 -0.04 2.39 0.38 2xfeA1 GLN 27 HE21 -0.16 -0.04 0.10 -0.04 6.97 6.83 2xfeA1 GLN 27 HE22 -0.57 0.32 0.13 -0.04 7.69 7.53 2xfeA1 THR 28 H -0.54 0.30 0.22 -0.55 8.28 7.73 2xfeA1 THR 28 HA -0.33 0.26 1.08 -0.75 4.39 4.65 2xfeA1 THR 28 HB -0.17 -0.00 0.06 -0.04 4.32 4.16 2xfeA1 THR 28 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.98 2xfeA1 TRP 29 H 0.08 0.65 0.35 -0.55 7.97 8.51 2xfeA1 TRP 29 HA -0.00 0.17 0.92 -0.75 4.62 4.95 2xfeA1 TRP 29 HB2 -0.30 -0.07 -0.09 -0.04 3.23 2.73 2xfeA1 TRP 29 HB3 -0.08 0.11 -0.05 -0.04 3.23 3.17 2xfeA1 TRP 29 HD1 0.15 0.03 0.01 -0.04 7.22 7.37 2xfeA1 TRP 29 HE1 0.10 0.06 -0.02 -0.04 10.20 10.30 2xfeA1 TRP 29 HE3 -0.15 -0.01 -0.20 -0.04 7.59 7.18 2xfeA1 TRP 29 HZ2 0.05 0.19 -0.44 -0.04 7.44 7.20 2xfeA1 TRP 29 HZ3 -0.05 -0.04 -0.18 -0.04 7.13 6.82 2xfeA1 TRP 29 HH2 0.00 0.02 -0.23 -0.04 7.19 6.94 2xfeA1 THR 30 H 0.19 0.18 0.14 -0.55 8.28 8.24 2xfeA1 THR 30 HA 0.07 0.26 1.07 -0.75 4.39 5.03 2xfeA1 THR 30 HB 0.09 -0.04 0.10 -0.04 4.32 4.44 2xfeA1 THR 30 HG23 0.05 0.09 -0.21 -0.04 1.22 1.11 2xfeA1 LEU 31 H -0.01 0.58 0.11 -0.55 8.37 8.51 2xfeA1 LEU 31 HA -0.04 0.11 0.42 -0.75 4.35 4.08 2xfeA1 LEU 31 HB2 -0.08 -0.15 -0.10 -0.04 1.64 1.27 2xfeA1 LEU 31 HB3 -0.09 0.04 -0.04 -0.04 1.64 1.50 2xfeA1 LEU 31 HG -0.14 0.06 -0.24 -0.04 1.64 1.28 2xfeA1 LEU 31 HD13 -0.19 -0.03 -0.34 -0.04 0.93 0.32 2xfeA1 LEU 31 HD23 -0.60 0.03 -0.28 -0.04 0.89 -0.01 2xfeA1 THR 32 H 0.08 0.20 0.18 -0.55 8.28 8.19 2xfeA1 THR 32 HA 0.03 0.25 0.80 -0.75 4.39 4.71 2xfeA1 THR 32 HB 0.02 -0.06 0.21 -0.04 4.32 4.44 2xfeA1 THR 32 HG23 0.06 0.04 -0.03 -0.04 1.22 1.25 2xfeA1 THR 33 H 0.01 0.19 0.10 -0.55 8.28 8.03 2xfeA1 THR 33 HA 0.00 0.36 0.63 -0.75 4.39 4.63 2xfeA1 THR 33 HB 0.02 0.05 0.11 -0.04 4.32 4.46 2xfeA1 THR 33 HG23 0.02 0.00 -0.32 -0.04 1.22 0.88 2xfeA1 ALA 34 H -0.00 0.01 -0.19 -0.55 8.40 7.67 2xfeA1 ALA 34 HA -0.01 0.14 0.79 -0.75 4.34 4.50 2xfeA1 ALA 34 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 2xfeA1 MET 35 H -0.04 0.11 0.09 -0.55 8.47 8.08 2xfeA1 MET 35 HA -0.08 0.13 0.31 -0.75 4.52 4.13 2xfeA1 MET 35 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.15 2xfeA1 MET 35 HB3 -0.10 -0.01 -0.10 -0.04 2.03 1.79 2xfeA1 MET 35 HG2 -0.09 0.02 -0.05 -0.04 2.63 2.48 2xfeA1 MET 35 HG3 -0.08 -0.00 -0.05 -0.04 2.56 2.39 2xfeA1 MET 35 HE3 -0.23 -0.01 -0.18 -0.04 2.10 1.65 2xfeA1 GLN 36 H -0.05 0.47 0.40 -0.55 8.47 8.75 2xfeA1 GLN 36 HA -0.14 0.08 0.68 -0.75 4.36 4.23 2xfeA1 GLN 36 HB2 -0.14 0.03 0.04 -0.04 2.15 2.04 2xfeA1 GLN 36 HB3 -0.34 0.02 0.11 -0.04 2.02 1.77 2xfeA1 GLN 36 HG2 -0.07 0.05 -0.70 -0.04 2.40 1.64 2xfeA1 GLN 36 HG3 -0.09 -0.06 -0.07 -0.04 2.39 2.13 2xfeA1 GLN 36 HE21 -0.07 -0.07 0.04 -0.04 6.97 6.84 2xfeA1 GLN 36 HE22 -0.06 0.29 0.05 -0.04 7.69 7.92 2xfeA1 ASP 37 H -0.29 0.15 0.19 -0.55 8.40 7.89 2xfeA1 ASP 37 HA -0.23 0.28 0.97 -0.75 4.63 4.89 2xfeA1 ASP 37 HB2 -0.20 -0.00 0.10 -0.04 2.71 2.57 2xfeA1 ASP 37 HB3 -0.18 -0.00 -0.04 -0.04 2.70 2.44 2xfeA1 TYR 38 H -0.26 0.54 0.37 -0.55 8.29 8.40 2xfeA1 TYR 38 HA -0.57 0.15 0.88 -0.75 4.56 4.27 2xfeA1 TYR 38 HB2 -1.29 -0.04 0.14 -0.04 3.06 1.82 2xfeA1 TYR 38 HB3 -3.01 0.02 -0.06 -0.04 2.98 -0.11 2xfeA1 TYR 38 HD2 -0.88 0.11 -0.05 -0.04 7.15 6.29 2xfeA1 TYR 38 HE2 -0.19 0.12 -0.03 -0.04 6.85 6.71 2xfeA1 THR 39 H -0.08 0.21 0.17 -0.55 8.28 8.03 2xfeA1 THR 39 HA 0.04 0.37 1.37 -0.75 4.39 5.42 2xfeA1 THR 39 HB 0.04 0.06 0.03 -0.04 4.32 4.41 2xfeA1 THR 39 HG23 -0.06 -0.03 -0.22 -0.04 1.22 0.86 2xfeA1 ALA 40 H 0.15 0.60 0.43 -0.55 8.40 9.04 2xfeA1 ALA 40 HA 0.18 0.15 0.80 -0.75 4.34 4.71 2xfeA1 ALA 40 HB3 0.24 0.00 -0.06 -0.04 1.41 1.56 2xfeA1 SER 41 H 0.05 0.28 0.23 -0.55 8.46 8.48 2xfeA1 SER 41 HA 0.04 0.38 0.95 -0.75 4.49 5.11 2xfeA1 SER 41 HB2 0.04 -0.04 -0.25 -0.04 3.95 3.66 2xfeA1 SER 41 HB3 0.03 -0.04 -0.01 -0.04 3.93 3.86 2xfeA1 THR 42 H 0.02 0.73 0.34 -0.55 8.28 8.82 2xfeA1 THR 42 HA 0.00 0.07 0.70 -0.75 4.39 4.41 2xfeA1 THR 42 HB 0.00 0.06 -0.10 -0.04 4.32 4.24 2xfeA1 THR 42 HG23 0.01 0.05 -0.09 -0.04 1.22 1.16 2xfeA1 SER 43 H 0.00 0.12 0.16 -0.55 8.46 8.19 2xfeA1 SER 43 HA 0.00 0.27 0.86 -0.75 4.49 4.87 2xfeA1 SER 43 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.97 2xfeA1 SER 43 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 2xfeA1 LEU 44 H 0.00 -0.03 -0.10 -0.55 8.37 7.70 2xfeA1 LEU 44 HA 0.00 0.10 0.60 -0.75 4.35 4.29 2xfeA1 LEU 44 HB2 -0.00 -0.03 -0.03 -0.04 1.64 1.54 2xfeA1 LEU 44 HB3 -0.00 0.13 0.00 -0.04 1.64 1.73 2xfeA1 LEU 44 HG -0.01 -0.10 0.03 -0.04 1.64 1.52 2xfeA1 LEU 44 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 2xfeA1 LEU 44 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2xfeA1 THR 45 H 0.00 0.15 0.15 -0.55 8.28 8.03 2xfeA1 THR 45 HA 0.01 0.24 0.89 -0.75 4.39 4.77 2xfeA1 THR 45 HB 0.01 -0.14 0.13 -0.04 4.32 4.27 2xfeA1 THR 45 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2xfeA1 GLY 46 H 0.01 0.07 0.16 -0.55 8.43 8.13 2xfeA1 GLY 46 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 2xfeA1 GLY 46 HA3 0.01 0.27 0.93 -0.51 4.01 4.71 2xfeA1 GLU 47 H 0.01 0.15 0.13 -0.55 8.60 8.35 2xfeA1 GLU 47 HA 0.04 0.07 -0.02 -0.75 4.29 3.62 2xfeA1 GLU 47 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 2xfeA1 GLU 47 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.96 2xfeA1 GLU 47 HG2 0.03 0.12 -0.43 -0.04 2.34 2.02 2xfeA1 GLU 47 HG3 0.04 -0.08 -0.06 -0.04 2.34 2.20 2xfeA1 ILE 48 H 0.08 0.72 0.10 -0.55 8.25 8.61 2xfeA1 ILE 48 HA 0.05 0.34 0.96 -0.75 4.18 4.77 2xfeA1 ILE 48 HB 0.15 0.02 0.04 -0.04 1.89 2.06 2xfeA1 ILE 48 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 2xfeA1 ILE 48 HG13 0.05 -0.01 -0.07 -0.04 1.21 1.13 2xfeA1 ILE 48 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 2xfeA1 ILE 48 HD13 0.04 0.03 -0.13 -0.04 0.88 0.77 2xfeA1 ARG 49 H 0.05 0.71 0.33 -0.55 8.46 9.00 2xfeA1 ARG 49 HA 0.22 0.31 0.96 -0.75 4.34 5.08 2xfeA1 ARG 49 HB2 -0.08 -0.05 -0.02 -0.04 1.90 1.70 2xfeA1 ARG 49 HB3 -0.05 -0.00 -0.12 -0.04 1.80 1.59 2xfeA1 ARG 49 HG2 -0.08 0.01 -0.14 -0.04 1.67 1.42 2xfeA1 ARG 49 HG3 -0.07 -0.06 -0.49 -0.04 1.67 1.01 2xfeA1 ARG 49 HD2 -0.35 -0.02 -0.17 -0.04 3.22 2.63 2xfeA1 ARG 49 HD3 -1.31 0.01 -0.16 -0.04 3.22 1.71 2xfeA1 VAL 50 H 0.33 0.61 0.28 -0.55 8.24 8.91 2xfeA1 VAL 50 HA 0.15 0.27 0.91 -0.75 4.13 4.71 2xfeA1 VAL 50 HB 0.34 -0.04 0.16 -0.04 2.12 2.54 2xfeA1 VAL 50 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.83 2xfeA1 VAL 50 HG23 0.06 0.00 -0.13 -0.04 0.95 0.84 2xfeA1 ALA 51 H 0.13 0.70 0.26 -0.55 8.40 8.94 2xfeA1 ALA 51 HA 0.24 0.22 1.04 -0.75 4.34 5.08 2xfeA1 ALA 51 HB3 0.11 -0.00 -0.07 -0.04 1.41 1.41 2xfeA1 PHE 52 H 0.30 0.57 0.37 -0.55 8.34 9.03 2xfeA1 PHE 52 HA 0.04 0.24 0.86 -0.75 4.62 5.02 2xfeA1 PHE 52 HB2 0.04 -0.02 0.05 -0.04 3.15 3.17 2xfeA1 PHE 52 HB3 0.06 0.07 0.20 -0.04 3.06 3.34 2xfeA1 PHE 52 HD2 0.05 0.21 -0.12 -0.04 7.28 7.38 2xfeA1 PHE 52 HE2 0.06 0.11 -0.27 -0.04 7.38 7.23 2xfeA1 PHE 52 HZ 0.05 0.04 -0.37 -0.04 7.32 7.00 2xfeA1 THR 53 H 0.19 0.44 0.26 -0.55 8.28 8.62 2xfeA1 THR 53 HA -0.09 0.24 1.11 -0.75 4.39 4.89 2xfeA1 THR 53 HB -0.01 0.03 0.05 -0.04 4.32 4.34 2xfeA1 THR 53 HG23 0.04 0.03 -0.26 -0.04 1.22 0.99 2xfeA1 ASN 54 H -0.24 0.03 0.05 -0.55 8.53 7.82 2xfeA1 ASN 54 HA -0.09 0.28 0.80 -0.75 4.76 5.00 2xfeA1 ASN 54 HB2 0.02 0.08 0.10 -0.04 2.88 3.03 2xfeA1 ASN 54 HB3 0.02 0.01 -0.14 -0.04 2.79 2.64 2xfeA1 ASN 54 HD21 0.12 0.37 0.11 -0.04 7.03 7.58 2xfeA1 ASN 54 HD22 0.07 0.04 0.02 -0.04 7.74 7.82 2xfeA1 ASP 55 H -0.63 0.06 -0.19 -0.55 8.40 7.09 2xfeA1 ASP 55 HA -0.06 0.01 0.35 -0.75 4.63 4.18 2xfeA1 ASP 55 HB2 -0.62 -0.07 -0.04 -0.04 2.71 1.94 2xfeA1 ASP 55 HB3 -0.19 -0.01 0.03 -0.04 2.70 2.49 2xfeA1 ALA 56 H 0.09 0.27 0.28 -0.55 8.40 8.50 2xfeA1 ALA 56 HA 0.00 0.08 0.46 -0.75 4.34 4.13 2xfeA1 ALA 56 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 2xfeA1 THR 57 H 0.01 0.15 0.13 -0.55 8.28 8.02 2xfeA1 THR 57 HA -0.00 0.01 0.48 -0.75 4.39 4.13 2xfeA1 THR 57 HB 0.00 0.02 0.17 -0.04 4.32 4.47 2xfeA1 THR 57 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 2xfeA1 GLY 58 H 0.02 0.13 0.27 -0.55 8.43 8.30 2xfeA1 GLY 58 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 2xfeA1 GLY 58 HA3 0.03 0.15 0.55 -0.51 4.01 4.23 2xfeA1 ARG 59 H 0.10 0.56 0.05 -0.55 8.46 8.61 2xfeA1 ARG 59 HA 0.10 -0.02 0.80 -0.75 4.34 4.46 2xfeA1 ARG 59 HB2 0.26 -0.09 0.13 -0.04 1.90 2.17 2xfeA1 ARG 59 HB3 0.31 -0.08 -0.09 -0.04 1.80 1.90 2xfeA1 ARG 59 HG2 0.10 -0.12 -0.17 -0.04 1.67 1.44 2xfeA1 ARG 59 HG3 0.09 0.09 -0.26 -0.04 1.67 1.55 2xfeA1 ARG 59 HD2 0.12 0.20 -0.08 -0.04 3.22 3.43 2xfeA1 ARG 59 HD3 0.18 -0.11 -0.22 -0.04 3.22 3.03 2xfeA1 ASP 60 H 0.04 0.07 0.31 -0.55 8.40 8.27 2xfeA1 ASP 60 HA 0.08 0.28 0.76 -0.75 4.63 5.00 2xfeA1 ASP 60 HB2 0.23 -0.09 -0.03 -0.04 2.71 2.78 2xfeA1 ASP 60 HB3 0.30 0.05 -0.06 -0.04 2.70 2.95 2xfeA1 VAL 61 H -0.31 0.81 0.31 -0.55 8.24 8.49 2xfeA1 VAL 61 HA -0.33 0.22 0.99 -0.75 4.13 4.25 2xfeA1 VAL 61 HB -0.56 0.03 0.09 -0.04 2.12 1.64 2xfeA1 VAL 61 HG13 -0.24 0.01 -0.24 -0.04 0.97 0.46 2xfeA1 VAL 61 HG23 -0.88 -0.02 -0.21 -0.04 0.95 -0.19 2xfeA1 GLN 62 H -0.42 0.72 0.30 -0.55 8.47 8.53 2xfeA1 GLN 62 HA -0.88 0.23 0.71 -0.75 4.36 3.66 2xfeA1 GLN 62 HB2 -2.29 -0.01 -0.16 -0.04 2.15 -0.35 2xfeA1 GLN 62 HB3 -0.73 -0.02 0.04 -0.04 2.02 1.26 2xfeA1 GLN 62 HG2 -0.70 0.04 -0.31 -0.04 2.40 1.39 2xfeA1 GLN 62 HG3 -2.03 -0.05 -0.16 -0.04 2.39 0.11 2xfeA1 GLN 62 HE21 0.00 0.01 -0.07 -0.04 6.97 6.88 2xfeA1 GLN 62 HE22 -0.19 -0.01 -0.09 -0.04 7.69 7.35 2xfeA1 VAL 63 H -0.33 0.88 0.23 -0.55 8.24 8.47 2xfeA1 VAL 63 HA -0.20 0.17 1.06 -0.75 4.13 4.41 2xfeA1 VAL 63 HB 0.01 0.04 0.12 -0.04 2.12 2.25 2xfeA1 VAL 63 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.82 2xfeA1 VAL 63 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 2xfeA1 ASP 64 H -0.24 0.55 0.28 -0.55 8.40 8.45 2xfeA1 ASP 64 HA -0.07 0.03 0.66 -0.75 4.63 4.50 2xfeA1 ASP 64 HB2 -0.19 -0.01 0.04 -0.04 2.71 2.52 2xfeA1 ASP 64 HB3 -0.48 -0.00 0.15 -0.04 2.70 2.33 2xfeA1 TYR 65 H -0.35 0.38 0.28 -0.55 8.29 8.04 2xfeA1 TYR 65 HA 0.13 0.04 0.67 -0.75 4.56 4.65 2xfeA1 TYR 65 HB2 0.02 0.17 -0.01 -0.04 3.06 3.20 2xfeA1 TYR 65 HB3 0.03 -0.01 -0.09 -0.04 2.98 2.87 2xfeA1 TYR 65 HD2 -0.03 0.04 -0.43 -0.04 7.15 6.69 2xfeA1 TYR 65 HE2 -0.04 0.01 -0.16 -0.04 6.85 6.62 2xfeA1 ILE 66 H 0.08 0.64 0.35 -0.55 8.25 8.77 2xfeA1 ILE 66 HA -0.08 0.23 0.84 -0.75 4.18 4.41 2xfeA1 ILE 66 HB -0.24 0.08 0.11 -0.04 1.89 1.81 2xfeA1 ILE 66 HG12 -0.62 0.01 0.05 -0.04 1.49 0.89 2xfeA1 ILE 66 HG13 -0.16 0.01 -0.30 -0.04 1.21 0.72 2xfeA1 ILE 66 HG23 -0.73 -0.04 -0.10 -0.04 0.93 0.02 2xfeA1 ILE 66 HD13 -0.45 0.01 -0.12 -0.04 0.88 0.28 2xfeA1 VAL 67 H -0.00 0.65 0.32 -0.55 8.24 8.65 2xfeA1 VAL 67 HA 0.02 0.33 0.73 -0.75 4.13 4.46 2xfeA1 VAL 67 HB 0.04 -0.09 0.05 -0.04 2.12 2.07 2xfeA1 VAL 67 HG13 -0.00 -0.03 -0.48 -0.04 0.97 0.42 2xfeA1 VAL 67 HG23 0.11 0.00 -0.25 -0.04 0.95 0.78 2xfeA1 VAL 68 H 0.00 0.76 0.12 -0.55 8.24 8.58 2xfeA1 VAL 68 HA 0.00 0.29 1.04 -0.75 4.13 4.71 2xfeA1 VAL 68 HB 0.02 0.06 0.15 -0.04 2.12 2.30 2xfeA1 VAL 68 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 2xfeA1 VAL 68 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.75 2xfeA1 ASN 69 H 0.01 0.80 0.33 -0.55 8.53 9.12 2xfeA1 ASN 69 HA 0.01 -0.02 0.41 -0.75 4.76 4.40 2xfeA1 ASN 69 HB2 0.01 0.15 -0.11 -0.04 2.88 2.89 2xfeA1 ASN 69 HB3 0.01 -0.00 0.26 -0.04 2.79 3.01 2xfeA1 ASN 69 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2xfeA1 ASN 69 HD22 0.01 0.06 -0.04 -0.04 7.74 7.73 2xfeA1 GLY 70 H 0.00 0.06 -0.37 -0.55 8.43 7.58 2xfeA1 GLY 70 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.66 2xfeA1 GLY 70 HA3 -0.00 0.13 0.38 -0.51 4.01 4.01 2xfeA1 GLN 71 H 0.00 0.57 -0.52 -0.55 8.47 7.97 2xfeA1 GLN 71 HA -0.01 0.08 0.71 -0.75 4.36 4.38 2xfeA1 GLN 71 HB2 0.01 0.11 0.15 -0.04 2.15 2.39 2xfeA1 GLN 71 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 2xfeA1 GLN 71 HG2 -0.00 -0.04 -0.05 -0.04 2.40 2.26 2xfeA1 GLN 71 HG3 0.00 0.14 -0.04 -0.04 2.39 2.45 2xfeA1 GLN 71 HE21 0.01 -0.03 0.02 -0.04 6.97 6.92 2xfeA1 GLN 71 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2xfeA1 THR 72 H -0.04 0.14 0.20 -0.55 8.28 8.04 2xfeA1 THR 72 HA -0.02 0.20 0.82 -0.75 4.39 4.63 2xfeA1 THR 72 HB -0.10 -0.01 0.12 -0.04 4.32 4.29 2xfeA1 THR 72 HG23 -0.24 -0.01 -0.17 -0.04 1.22 0.76 2xfeA1 ARG 73 H 0.08 0.79 0.34 -0.55 8.46 9.11 2xfeA1 ARG 73 HA 0.11 0.12 0.84 -0.75 4.34 4.66 2xfeA1 ARG 73 HB2 0.20 -0.10 0.14 -0.04 1.90 2.10 2xfeA1 ARG 73 HB3 0.32 0.04 0.02 -0.04 1.80 2.13 2xfeA1 ARG 73 HG2 0.09 0.06 -0.14 -0.04 1.67 1.64 2xfeA1 ARG 73 HG3 0.07 0.04 -0.33 -0.04 1.67 1.41 2xfeA1 ARG 73 HD2 0.15 -0.09 -0.03 -0.04 3.22 3.20 2xfeA1 ARG 73 HD3 0.17 0.08 0.02 -0.04 3.22 3.45 2xfeA1 GLN 74 H 0.10 0.17 0.07 -0.55 8.47 8.27 2xfeA1 GLN 74 HA 0.23 0.12 0.70 -0.75 4.36 4.65 2xfeA1 GLN 74 HB2 0.07 -0.02 0.10 -0.04 2.15 2.26 2xfeA1 GLN 74 HB3 0.09 -0.05 0.05 -0.04 2.02 2.07 2xfeA1 GLN 74 HG2 0.03 0.01 -0.00 -0.04 2.40 2.39 2xfeA1 GLN 74 HG3 0.04 0.03 0.01 -0.04 2.39 2.43 2xfeA1 GLN 74 HE21 -0.10 0.00 -0.07 -0.04 6.97 6.76 2xfeA1 GLN 74 HE22 -0.08 0.02 -0.06 -0.04 7.69 7.52 2xfeA1 ALA 75 H 0.20 0.59 0.25 -0.55 8.40 8.91 2xfeA1 ALA 75 HA -0.05 0.05 0.26 -0.75 4.34 3.85 2xfeA1 ALA 75 HB3 0.11 0.01 0.02 -0.04 1.41 1.51 2xfeA1 GLU 76 H 0.05 0.11 -0.26 -0.55 8.60 7.96 2xfeA1 GLU 76 HA 0.01 0.04 -0.12 -0.75 4.29 3.47 2xfeA1 GLU 76 HB2 0.04 0.13 -0.02 -0.04 2.09 2.20 2xfeA1 GLU 76 HB3 0.05 -0.09 -0.07 -0.04 1.99 1.84 2xfeA1 GLU 76 HG2 0.04 0.02 -0.18 -0.04 2.34 2.18 2xfeA1 GLU 76 HG3 0.05 0.03 -0.05 -0.04 2.34 2.33 2xfeA1 ASN 77 H 0.02 0.26 -0.54 -0.55 8.53 7.73 2xfeA1 ASN 77 HA 0.01 0.18 0.83 -0.75 4.76 5.02 2xfeA1 ASN 77 HB2 0.04 0.06 0.05 -0.04 2.88 2.99 2xfeA1 ASN 77 HB3 0.02 -0.00 0.15 -0.04 2.79 2.91 2xfeA1 ASN 77 HD21 0.02 0.00 -0.00 -0.04 7.03 7.01 2xfeA1 ASN 77 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 2xfeA1 GLN 78 H -0.08 0.46 -0.19 -0.55 8.47 8.11 2xfeA1 GLN 78 HA -0.07 0.11 0.92 -0.75 4.36 4.57 2xfeA1 GLN 78 HB2 -0.29 0.01 0.11 -0.04 2.15 1.94 2xfeA1 GLN 78 HB3 -0.23 0.14 0.20 -0.04 2.02 2.09 2xfeA1 GLN 78 HG2 -0.27 0.14 0.01 -0.04 2.40 2.25 2xfeA1 GLN 78 HG3 -1.07 -0.07 -0.09 -0.04 2.39 1.11 2xfeA1 GLN 78 HE21 0.10 -0.02 -0.10 -0.04 6.97 6.91 2xfeA1 GLN 78 HE22 0.09 0.29 -0.21 -0.04 7.69 7.82 2xfeA1 SER 79 H -0.04 0.15 0.20 -0.55 8.46 8.23 2xfeA1 SER 79 HA -0.03 0.07 0.43 -0.75 4.49 4.21 2xfeA1 SER 79 HB2 -0.01 0.02 0.11 -0.04 3.95 4.02 2xfeA1 SER 79 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 2xfeA1 VAL 80 H -0.05 0.12 0.03 -0.55 8.24 7.79 2xfeA1 VAL 80 HA -0.04 0.27 0.99 -0.75 4.13 4.60 2xfeA1 VAL 80 HB 0.04 -0.09 0.20 -0.04 2.12 2.23 2xfeA1 VAL 80 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 2xfeA1 VAL 80 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 2xfeA1 ASN 81 H -0.08 0.44 0.19 -0.55 8.53 8.53 2xfeA1 ASN 81 HA -0.12 0.23 0.97 -0.75 4.76 5.09 2xfeA1 ASN 81 HB2 -0.06 0.04 -0.08 -0.04 2.88 2.74 2xfeA1 ASN 81 HB3 -0.03 0.21 0.19 -0.04 2.79 3.13 2xfeA1 ASN 81 HD21 0.05 0.33 -0.16 -0.04 7.03 7.22 2xfeA1 ASN 81 HD22 0.01 0.12 -0.05 -0.04 7.74 7.77 2xfeA1 THR 82 H -0.34 0.61 0.33 -0.55 8.28 8.33 2xfeA1 THR 82 HA -0.13 0.30 0.77 -0.75 4.39 4.58 2xfeA1 THR 82 HB -0.18 0.09 0.21 -0.04 4.32 4.40 2xfeA1 THR 82 HG23 -0.51 0.03 -0.01 -0.04 1.22 0.69 2xfeA1 GLY 83 H -0.01 0.06 -0.14 -0.55 8.43 7.79 2xfeA1 GLY 83 HA2 0.10 0.33 0.73 -0.51 4.01 4.67 2xfeA1 GLY 83 HA3 0.14 0.09 0.13 -0.51 4.01 3.86 2xfeA1 VAL 84 H 0.09 0.16 -0.04 -0.55 8.24 7.90 2xfeA1 VAL 84 HA 0.37 -0.13 0.31 -0.75 4.13 3.92 2xfeA1 VAL 84 HB 0.15 0.21 0.06 -0.04 2.12 2.50 2xfeA1 VAL 84 HG13 0.05 0.01 -0.10 -0.04 0.97 0.88 2xfeA1 VAL 84 HG23 0.26 0.01 -0.21 -0.04 0.95 0.97 2xfeA1 TRP 85 H 0.95 0.06 0.18 -0.55 7.97 8.61 2xfeA1 TRP 85 HA 0.03 0.29 0.75 -0.75 4.62 4.93 2xfeA1 TRP 85 HB2 -0.10 -0.02 0.07 -0.04 3.23 3.14 2xfeA1 TRP 85 HB3 -0.54 -0.02 0.15 -0.04 3.23 2.78 2xfeA1 TRP 85 HD1 -0.20 -0.01 -0.16 -0.04 7.22 6.82 2xfeA1 TRP 85 HE1 -0.08 0.01 -0.10 -0.04 10.20 10.00 2xfeA1 TRP 85 HE3 0.01 -0.02 -0.25 -0.04 7.59 7.29 2xfeA1 TRP 85 HZ2 -0.04 0.04 -0.14 -0.04 7.44 7.26 2xfeA1 TRP 85 HZ3 -0.00 -0.01 -0.11 -0.04 7.13 6.97 2xfeA1 TRP 85 HH2 -0.02 0.09 -0.16 -0.04 7.19 7.06 2xfeA1 ALA 86 H -0.52 0.77 0.27 -0.55 8.40 8.38 2xfeA1 ALA 86 HA -0.18 0.06 0.59 -0.75 4.34 4.06 2xfeA1 ALA 86 HB3 -0.06 0.01 -0.27 -0.04 1.41 1.05 2xfeA1 ASN 87 H -0.17 0.16 0.11 -0.55 8.53 8.08 2xfeA1 ASN 87 HA -0.14 0.02 0.33 -0.75 4.76 4.21 2xfeA1 ASN 87 HB2 -0.17 0.22 -0.22 -0.04 2.88 2.66 2xfeA1 ASN 87 HB3 -0.13 0.00 0.17 -0.04 2.79 2.80 2xfeA1 ASN 87 HD21 -0.06 -0.07 -0.04 -0.04 7.03 6.83 2xfeA1 ASN 87 HD22 -0.09 0.57 -0.14 -0.04 7.74 8.04 2xfeA1 ASN 88 H -0.44 -0.04 -0.38 -0.55 8.53 7.12 2xfeA1 ASN 88 HA -0.45 -0.05 0.19 -0.75 4.76 3.70 2xfeA1 ASN 88 HB2 -0.08 -0.07 -0.14 -0.04 2.88 2.55 2xfeA1 ASN 88 HB3 -0.14 0.18 0.03 -0.04 2.79 2.82 2xfeA1 ASN 88 HD21 0.08 -0.03 0.04 -0.04 7.03 7.08 2xfeA1 ASN 88 HD22 -0.01 0.05 0.08 -0.04 7.74 7.82 2xfeA1 GLN 89 H -1.31 0.20 -0.20 -0.55 8.47 6.62 2xfeA1 GLN 89 HA -0.74 0.03 0.52 -0.75 4.36 3.41 2xfeA1 GLN 89 HB2 -0.19 -0.05 0.09 -0.04 2.15 1.96 2xfeA1 GLN 89 HB3 -0.28 0.13 -0.25 -0.04 2.02 1.58 2xfeA1 GLN 89 HG2 -0.30 0.14 -0.10 -0.04 2.40 2.11 2xfeA1 GLN 89 HG3 -0.23 0.02 -0.65 -0.04 2.39 1.48 2xfeA1 GLN 89 HE21 -0.09 -0.07 -0.02 -0.04 6.97 6.76 2xfeA1 GLN 89 HE22 -0.14 0.09 -0.03 -0.04 7.69 7.56 2xfeA1 CYS 90 H -0.01 0.13 0.12 -0.55 8.50 8.18 2xfeA1 CYS 90 HA 0.23 -0.01 0.40 -0.75 4.58 4.45 2xfeA1 CYS 90 HB2 0.10 0.01 0.10 -0.04 2.97 3.15 2xfeA1 CYS 90 HB3 0.13 0.13 -0.01 -0.04 2.97 3.17 2xfeA1 GLY 91 H 0.09 0.07 -0.26 -0.55 8.43 7.78 2xfeA1 GLY 91 HA2 -0.01 -0.10 0.14 -0.51 4.01 3.52 2xfeA1 GLY 91 HA3 -0.03 0.06 0.42 -0.51 4.01 3.95 2xfeA1 GLY 92 H -0.09 0.31 -0.13 -0.55 8.43 7.97 2xfeA1 GLY 92 HA2 -0.12 0.07 0.23 -0.51 4.01 3.68 2xfeA1 GLY 92 HA3 -0.20 0.25 0.21 -0.51 4.01 3.76 2xfeA1 SER 93 H -0.04 0.14 -0.27 -0.55 8.46 7.75 2xfeA1 SER 93 HA -0.04 0.11 0.37 -0.75 4.49 4.18 2xfeA1 SER 93 HB2 -0.02 -0.06 0.17 -0.04 3.95 4.00 2xfeA1 SER 93 HB3 -0.04 -0.02 -0.22 -0.04 3.93 3.61 2xfeA1 GLY 94 H -0.02 0.08 0.11 -0.55 8.43 8.05 2xfeA1 GLY 94 HA2 -0.03 0.07 0.77 -0.51 4.01 4.32 2xfeA1 GLY 94 HA3 -0.03 0.22 0.47 -0.51 4.01 4.16 2xfeA1 ASN 95 H -0.03 0.69 0.21 -0.55 8.53 8.85 2xfeA1 ASN 95 HA -0.01 0.07 0.26 -0.75 4.76 4.32 2xfeA1 ASN 95 HB2 0.01 -0.02 -0.17 -0.04 2.88 2.66 2xfeA1 ASN 95 HB3 0.01 0.10 0.21 -0.04 2.79 3.07 2xfeA1 ASN 95 HD21 -0.01 -0.05 -0.27 -0.04 7.03 6.66 2xfeA1 ASN 95 HD22 -0.00 0.32 0.05 -0.04 7.74 8.06 2xfeA1 SER 96 H 0.00 0.25 -0.11 -0.55 8.46 8.07 2xfeA1 SER 96 HA 0.10 0.16 0.85 -0.75 4.49 4.85 2xfeA1 SER 96 HB2 0.11 0.19 -0.22 -0.04 3.95 3.99 2xfeA1 SER 96 HB3 0.11 0.02 -0.11 -0.04 3.93 3.90 2xfeA1 GLU 97 H 0.11 0.17 0.11 -0.55 8.60 8.44 2xfeA1 GLU 97 HA -0.06 0.16 0.69 -0.75 4.29 4.33 2xfeA1 GLU 97 HB2 -0.21 -0.03 0.03 -0.04 2.09 1.85 2xfeA1 GLU 97 HB3 -0.35 -0.02 0.00 -0.04 1.99 1.58 2xfeA1 GLU 97 HG2 -0.02 0.05 0.17 -0.04 2.34 2.50 2xfeA1 GLU 97 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 2xfeA1 TRP 98 H 0.22 0.04 -0.24 -0.55 7.97 7.45 2xfeA1 TRP 98 HA -0.15 0.27 0.72 -0.75 4.62 4.71 2xfeA1 TRP 98 HB2 -0.02 -0.02 0.06 -0.04 3.23 3.20 2xfeA1 TRP 98 HB3 -0.74 -0.02 -0.08 -0.04 3.23 2.36 2xfeA1 TRP 98 HD1 0.04 -0.05 0.01 -0.04 7.22 7.17 2xfeA1 TRP 98 HE1 0.02 0.02 -0.05 -0.04 10.20 10.16 2xfeA1 TRP 98 HE3 -0.32 0.04 -0.22 -0.04 7.59 7.05 2xfeA1 TRP 98 HZ2 0.00 0.02 -0.09 -0.04 7.44 7.33 2xfeA1 TRP 98 HZ3 -0.08 -0.03 -0.34 -0.04 7.13 6.64 2xfeA1 TRP 98 HH2 -0.02 0.04 -0.15 -0.04 7.19 7.02 2xfeA1 LEU 99 H -0.06 0.84 0.19 -0.55 8.37 8.78 2xfeA1 LEU 99 HA 0.14 0.00 0.33 -0.75 4.35 4.07 2xfeA1 LEU 99 HB2 -0.01 -0.08 0.12 -0.04 1.64 1.63 2xfeA1 LEU 99 HB3 0.32 0.16 -0.02 -0.04 1.64 2.05 2xfeA1 LEU 99 HG 0.03 0.04 -0.44 -0.04 1.64 1.23 2xfeA1 LEU 99 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.90 2xfeA1 LEU 99 HD23 0.09 -0.01 -0.24 -0.04 0.89 0.70 2xfeA1 HIS 100 H 0.24 0.18 -0.14 -0.55 8.41 8.15 2xfeA1 HIS 100 HA 0.25 0.05 0.72 -0.75 4.63 4.90 2xfeA1 HIS 100 HB2 0.28 0.02 0.13 -0.04 3.26 3.65 2xfeA1 HIS 100 HB3 0.09 0.04 0.06 -0.04 3.20 3.35 2xfeA1 HIS 100 HD2 -0.04 0.03 -0.01 -0.04 6.97 6.91 2xfeA1 HIS 100 HE1 -0.02 0.07 0.01 -0.04 7.75 7.78 2xfeA1 CYS 101 H 0.33 0.59 0.21 -0.55 8.50 9.08 2xfeA1 CYS 101 HA 0.15 0.13 0.84 -0.75 4.58 4.95 2xfeA1 CYS 101 HB2 0.17 0.09 0.07 -0.04 2.97 3.26 2xfeA1 CYS 101 HB3 0.12 0.00 0.14 -0.04 2.97 3.19 2xfeA1 ASN 102 H -0.08 0.09 0.10 -0.55 8.53 8.09 2xfeA1 ASN 102 HA -0.27 0.08 0.44 -0.75 4.76 4.25 2xfeA1 ASN 102 HB2 -0.07 -0.02 0.10 -0.04 2.88 2.85 2xfeA1 ASN 102 HB3 -0.07 0.08 0.03 -0.04 2.79 2.78 2xfeA1 ASN 102 HD21 -0.15 0.09 -0.07 -0.04 7.03 6.86 2xfeA1 ASN 102 HD22 -0.09 0.02 -0.00 -0.04 7.74 7.63 2xfeA1 GLY 103 H 0.08 0.59 0.38 -0.55 8.43 8.94 2xfeA1 GLY 103 HA2 0.07 0.05 0.33 -0.51 4.01 3.95 2xfeA1 GLY 103 HA3 0.02 0.09 0.04 -0.51 4.01 3.65 2xfeA1 TYR 104 H -0.34 0.15 0.20 -0.55 8.29 7.75 2xfeA1 TYR 104 HA 0.10 0.29 0.99 -0.75 4.56 5.19 2xfeA1 TYR 104 HB2 0.08 0.05 -0.18 -0.04 3.06 2.97 2xfeA1 TYR 104 HB3 0.07 0.01 -0.30 -0.04 2.98 2.72 2xfeA1 TYR 104 HD2 0.04 0.02 -0.42 -0.04 7.15 6.75 2xfeA1 TYR 104 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 2xfeA1 ILE 105 H 0.23 0.62 0.34 -0.55 8.25 8.89 2xfeA1 ILE 105 HA -0.04 0.32 1.08 -0.75 4.18 4.79 2xfeA1 ILE 105 HB 0.11 -0.08 0.16 -0.04 1.89 2.04 2xfeA1 ILE 105 HG12 -0.05 0.05 0.04 -0.04 1.49 1.49 2xfeA1 ILE 105 HG13 0.05 -0.14 -0.14 -0.04 1.21 0.94 2xfeA1 ILE 105 HG23 -0.59 0.03 -0.06 -0.04 0.93 0.27 2xfeA1 ILE 105 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 2xfeA1 SER 106 H 0.02 0.53 0.24 -0.55 8.46 8.71 2xfeA1 SER 106 HA 0.18 0.23 1.01 -0.75 4.49 5.15 2xfeA1 SER 106 HB2 0.25 0.00 0.07 -0.04 3.95 4.23 2xfeA1 SER 106 HB3 0.07 -0.05 0.22 -0.04 3.93 4.13 2xfeA1 PHE 107 H 0.31 0.77 0.26 -0.55 8.34 9.12 2xfeA1 PHE 107 HA 0.05 0.15 0.80 -0.75 4.62 4.87 2xfeA1 PHE 107 HB2 0.05 0.02 -0.00 -0.04 3.15 3.17 2xfeA1 PHE 107 HB3 0.04 0.03 0.10 -0.04 3.06 3.19 2xfeA1 PHE 107 HD2 0.06 0.03 -0.18 -0.04 7.28 7.15 2xfeA1 PHE 107 HE2 0.05 -0.01 -0.21 -0.04 7.38 7.17 2xfeA1 PHE 107 HZ 0.01 -0.03 -0.15 -0.04 7.32 7.11 2xfeA1 GLY 108 H 0.10 -0.00 -0.16 -0.55 8.43 7.82 2xfeA1 GLY 108 HA2 0.06 -0.05 0.33 -0.51 4.01 3.83 2xfeA1 GLY 108 HA3 0.07 0.16 0.51 -0.51 4.01 4.23 2xfeA1 ASN 109 H 0.04 0.08 0.12 -0.55 8.53 8.23 2xfeA1 ASN 109 HA 0.04 0.01 0.03 -0.75 4.76 4.08 2xfeA1 ASN 109 HB2 0.03 0.06 0.08 -0.04 2.88 3.01 2xfeA1 ASN 109 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.70 2xfeA1 ASN 109 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2xfeA1 ASN 109 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 2xfeA1 VAL 110 H 0.03 0.42 0.18 -0.55 8.24 8.32 2xfeA1 VAL 110 HA 0.03 0.15 0.37 -0.75 4.13 3.92 2xfeA1 VAL 110 HB 0.02 -0.13 0.14 -0.04 2.12 2.11 2xfeA1 VAL 110 HG13 0.02 0.03 0.00 -0.04 0.97 0.98 2xfeA1 VAL 110 HG23 0.02 0.10 -0.01 -0.04 0.95 1.02