============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 2 1.000 20.063-135.450 42.718 -99.200 -91.000 TYR 5 0.840 15.717-135.530 34.329 -99.200 -91.000 PHE 20 1.000 -16.979-133.101 23.407 -99.200 -91.000 TYR 33 0.840 7.889-153.637 41.535 -99.200 -91.000 TYR 39 0.840 -8.179-136.808 44.453 -99.200 -91.000 PHE 44 1.000 -2.719-129.719 38.735 -99.200 -91.000 PHE 57 1.000 11.330-135.480 38.550 -99.200 -91.000 PHE 68 1.000 -0.367-122.372 30.316 -99.200 -91.000 TRP 74 1.040 3.606-112.124 35.693 -99.200 -91.000 TRP6 74 1.020 4.101-109.857 36.067 -99.200 -91.000 TYR 75 0.840 -1.806-113.210 26.628 -99.200 -91.000 HIS 76 0.900 -5.558-113.074 31.737 -99.200 -91.000 PHE 77 1.000 -0.948-108.809 36.864 -99.200 -91.000 HIS 79 0.900 0.505-109.158 26.269 -99.200 -91.000 HIS 95 0.900 8.905-119.749 22.184 -99.200 -91.000 TYR 98 0.840 14.461-125.872 21.877 -99.200 -91.000 PHE 102 1.000 21.038-127.599 24.713 -99.200 -91.000 PHE 103 1.000 18.534-130.452 34.960 -99.200 -91.000 TYR 105 0.840 10.471-127.608 32.925 -99.200 -91.000 TYR 106 0.840 12.181-138.775 31.816 -99.200 -91.000 HIS 108 0.900 2.929-136.592 25.753 -99.200 -91.000 TYR 123 0.840 -2.918-126.653 20.056 -99.200 -91.000 PHE 125 1.000 2.559-128.399 24.250 -99.200 -91.000 TYR 131 0.840 3.158-126.043 19.341 -99.200 -91.000 PHE 149 1.000 -10.999-148.686 23.141 -99.200 -91.000 PHE 156 1.000 -16.088-144.368 14.123 -99.200 -91.000 TYR 160 0.840 -11.580-150.613 5.260 -99.200 -91.000 TYR 174 0.840 -15.118-135.921 16.595 -99.200 -91.000 PHE 188 1.000 -7.485-142.910 31.973 -99.200 -91.000 HIS 195 0.900 1.496-149.406 33.062 -99.200 -91.000 PHE 216 1.000 -12.382-139.785 41.835 -99.200 -91.000 TYR 217 0.840 -17.147-141.240 36.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rypM1 GLN -9 HA 0.04 -0.09 0.17 -0.75 4.36 3.73 1rypM1 GLN -9 HB2 0.00 -0.03 0.04 -0.04 2.15 2.13 1rypM1 GLN -9 HB3 -0.01 -0.01 -0.05 -0.04 2.02 1.91 1rypM1 GLN -9 HG2 0.01 0.15 -0.02 -0.04 2.40 2.50 1rypM1 GLN -9 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 1rypM1 GLN -9 HE21 -0.03 -0.02 -0.00 -0.04 6.97 6.88 1rypM1 GLN -9 HE22 -0.03 0.08 -0.02 -0.04 7.69 7.67 1rypM1 PHE -8 H 0.16 0.06 0.08 -0.55 8.34 8.08 1rypM1 PHE -8 HA -0.03 0.07 0.62 -0.75 4.62 4.53 1rypM1 PHE -8 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.16 1rypM1 PHE -8 HB3 -0.04 -0.02 0.12 -0.04 3.06 3.08 1rypM1 PHE -8 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.15 1rypM1 PHE -8 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1rypM1 PHE -8 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1rypM1 ASN -7 H -0.35 0.21 0.18 -0.55 8.53 8.02 1rypM1 ASN -7 HA -0.32 0.16 0.80 -0.75 4.76 4.65 1rypM1 ASN -7 HB2 -0.16 0.08 0.07 -0.04 2.88 2.82 1rypM1 ASN -7 HB3 -0.24 0.00 0.24 -0.04 2.79 2.75 1rypM1 ASN -7 HD21 -0.14 -0.06 -0.01 -0.04 7.03 6.78 1rypM1 ASN -7 HD22 -0.12 -0.00 0.04 -0.04 7.74 7.61 1rypM1 PRO -6 HA -0.74 0.09 0.47 -0.51 4.44 3.75 1rypM1 PRO -6 HB2 -0.27 0.02 0.06 -0.04 2.28 2.05 1rypM1 PRO -6 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 1rypM1 PRO -6 HG2 -0.65 0.00 0.03 -0.04 2.03 1.38 1rypM1 PRO -6 HG3 -0.35 0.07 0.06 -0.04 2.03 1.77 1rypM1 PRO -6 HD2 -0.30 0.08 0.26 -0.04 3.68 3.68 1rypM1 PRO -6 HD3 -0.39 0.26 0.06 -0.04 3.65 3.54 1rypM1 TYR -5 H -0.36 0.07 -0.32 -0.55 8.29 7.13 1rypM1 TYR -5 HA -1.28 0.15 0.97 -0.75 4.56 3.65 1rypM1 TYR -5 HB2 -0.52 -0.00 0.02 -0.04 3.06 2.52 1rypM1 TYR -5 HB3 -0.77 0.00 0.12 -0.04 2.98 2.29 1rypM1 TYR -5 HD2 -0.22 -0.05 0.03 -0.04 7.15 6.86 1rypM1 TYR -5 HE2 0.08 0.08 -0.00 -0.04 6.85 6.97 1rypM1 GLY -4 H -1.12 0.23 0.30 -0.55 8.43 7.30 1rypM1 GLY -4 HA2 -0.14 0.17 0.63 -0.51 4.01 4.16 1rypM1 GLY -4 HA3 -0.05 0.03 0.33 -0.51 4.01 3.81 1rypM1 ASP -3 H 0.06 0.27 0.17 -0.55 8.40 8.36 1rypM1 ASP -3 HA 0.21 0.14 0.81 -0.75 4.63 5.04 1rypM1 ASP -3 HB2 0.10 0.06 -0.05 -0.04 2.71 2.78 1rypM1 ASP -3 HB3 0.06 -0.00 0.20 -0.04 2.70 2.91 1rypM1 ASN -2 H 0.18 0.53 0.33 -0.55 8.53 9.03 1rypM1 ASN -2 HA 0.10 0.54 1.00 -0.75 4.76 5.63 1rypM1 ASN -2 HB2 0.10 0.06 0.26 -0.04 2.88 3.27 1rypM1 ASN -2 HB3 0.07 -0.02 0.32 -0.04 2.79 3.12 1rypM1 ASN -2 HD21 0.11 -0.02 -0.00 -0.04 7.03 7.07 1rypM1 ASN -2 HD22 0.08 0.06 0.05 -0.04 7.74 7.89 1rypM1 GLY -1 H 0.09 -0.01 -0.22 -0.55 8.43 7.75 1rypM1 GLY -1 HA2 0.06 -0.04 0.32 -0.51 4.01 3.85 1rypM1 GLY -1 HA3 0.06 0.08 0.51 -0.51 4.01 4.16 1rypM1 GLY 1 H 0.04 0.19 0.18 -0.55 8.43 8.30 1rypM1 GLY 1 HA2 0.05 0.07 0.48 -0.51 4.01 4.09 1rypM1 GLY 1 HA3 0.03 0.17 0.44 -0.51 4.01 4.15 1rypM1 THR 2 H 0.09 0.31 0.30 -0.55 8.28 8.42 1rypM1 THR 2 HA -0.01 0.29 0.92 -0.75 4.39 4.84 1rypM1 THR 2 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 1rypM1 THR 2 HG23 -0.17 0.05 -0.14 -0.04 1.22 0.91 1rypM1 ILE 3 H 0.01 0.59 0.38 -0.55 8.25 8.69 1rypM1 ILE 3 HA 0.20 0.23 1.13 -0.75 4.18 5.00 1rypM1 ILE 3 HB 0.01 0.07 0.05 -0.04 1.89 1.98 1rypM1 ILE 3 HG12 -0.05 -0.01 -0.04 -0.04 1.49 1.35 1rypM1 ILE 3 HG13 -0.08 -0.08 -0.12 -0.04 1.21 0.90 1rypM1 ILE 3 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.70 1rypM1 ILE 3 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.62 1rypM1 LEU 4 H 0.14 0.85 0.40 -0.55 8.37 9.21 1rypM1 LEU 4 HA 0.04 0.26 1.07 -0.75 4.35 4.97 1rypM1 LEU 4 HB2 0.09 0.00 -0.24 -0.04 1.64 1.45 1rypM1 LEU 4 HB3 0.36 -0.04 -0.02 -0.04 1.64 1.90 1rypM1 LEU 4 HG 0.12 -0.03 -0.36 -0.04 1.64 1.33 1rypM1 LEU 4 HD13 0.03 0.02 -0.22 -0.04 0.93 0.72 1rypM1 LEU 4 HD23 0.16 -0.01 -0.15 -0.04 0.89 0.85 1rypM1 GLY 5 H 0.02 0.74 0.34 -0.55 8.43 8.98 1rypM1 GLY 5 HA2 0.05 0.36 1.27 -0.51 4.01 5.19 1rypM1 GLY 5 HA3 0.02 -0.00 0.38 -0.51 4.01 3.90 1rypM1 ILE 6 H 0.06 0.58 0.33 -0.55 8.25 8.66 1rypM1 ILE 6 HA 0.01 0.24 1.10 -0.75 4.18 4.77 1rypM1 ILE 6 HB 0.10 -0.10 0.05 -0.04 1.89 1.89 1rypM1 ILE 6 HG12 0.02 0.04 -0.12 -0.04 1.49 1.40 1rypM1 ILE 6 HG13 0.06 -0.09 -0.49 -0.04 1.21 0.66 1rypM1 ILE 6 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 1rypM1 ILE 6 HD13 0.06 -0.00 -0.16 -0.04 0.88 0.74 1rypM1 ALA 7 H -0.04 0.86 0.34 -0.55 8.40 9.01 1rypM1 ALA 7 HA -0.19 -0.01 0.96 -0.75 4.34 4.34 1rypM1 ALA 7 HB3 -0.14 0.02 -0.04 -0.04 1.41 1.21 1rypM1 GLY 8 H -0.83 0.48 0.28 -0.55 8.43 7.82 1rypM1 GLY 8 HA2 -0.48 0.19 0.66 -0.51 4.01 3.87 1rypM1 GLY 8 HA3 -1.82 -0.12 0.33 -0.51 4.01 1.89 1rypM1 GLU 9 H -0.34 0.14 0.19 -0.55 8.60 8.04 1rypM1 GLU 9 HA -0.38 0.19 0.66 -0.75 4.29 4.01 1rypM1 GLU 9 HB2 -0.22 0.05 0.13 -0.04 2.09 2.01 1rypM1 GLU 9 HB3 -0.05 -0.07 0.18 -0.04 1.99 2.00 1rypM1 GLU 9 HG2 -0.08 0.03 -0.19 -0.04 2.34 2.05 1rypM1 GLU 9 HG3 -0.12 0.03 0.07 -0.04 2.34 2.28 1rypM1 ASP 10 H -0.02 0.01 0.09 -0.55 8.40 7.93 1rypM1 ASP 10 HA -0.05 0.37 1.00 -0.75 4.63 5.20 1rypM1 ASP 10 HB2 0.04 0.04 0.26 -0.04 2.71 3.02 1rypM1 ASP 10 HB3 0.01 0.05 -0.04 -0.04 2.70 2.69 1rypM1 PHE 11 H -0.39 0.22 -0.03 -0.55 8.34 7.58 1rypM1 PHE 11 HA -0.00 0.36 0.68 -0.75 4.62 4.91 1rypM1 PHE 11 HB2 0.01 0.08 0.15 -0.04 3.15 3.35 1rypM1 PHE 11 HB3 0.00 0.04 -0.09 -0.04 3.06 2.96 1rypM1 PHE 11 HD2 0.00 0.02 -0.19 -0.04 7.28 7.07 1rypM1 PHE 11 HE2 0.03 0.09 -0.06 -0.04 7.38 7.40 1rypM1 PHE 11 HZ 0.08 0.15 -0.38 -0.04 7.32 7.13 1rypM1 ALA 12 H 0.22 0.50 0.39 -0.55 8.40 8.96 1rypM1 ALA 12 HA -0.10 0.15 0.84 -0.75 4.34 4.48 1rypM1 ALA 12 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1rypM1 VAL 13 H 0.10 0.70 0.42 -0.55 8.24 8.91 1rypM1 VAL 13 HA 0.10 0.35 1.19 -0.75 4.13 5.03 1rypM1 VAL 13 HB 0.09 0.02 -0.01 -0.04 2.12 2.18 1rypM1 VAL 13 HG13 0.20 -0.03 -0.12 -0.04 0.97 0.99 1rypM1 VAL 13 HG23 0.13 0.02 -0.05 -0.04 0.95 1.01 1rypM1 LEU 14 H 0.05 0.64 0.31 -0.55 8.37 8.82 1rypM1 LEU 14 HA 0.04 0.26 0.96 -0.75 4.35 4.86 1rypM1 LEU 14 HB2 0.03 -0.04 -0.12 -0.04 1.64 1.48 1rypM1 LEU 14 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 1rypM1 LEU 14 HG 0.03 -0.01 -0.23 -0.04 1.64 1.39 1rypM1 LEU 14 HD13 0.01 0.02 -0.36 -0.04 0.93 0.55 1rypM1 LEU 14 HD23 0.01 0.05 -0.24 -0.04 0.89 0.67 1rypM1 ALA 15 H 0.06 0.82 0.42 -0.55 8.40 9.15 1rypM1 ALA 15 HA -0.05 0.32 1.24 -0.75 4.34 5.09 1rypM1 ALA 15 HB3 -0.06 -0.03 0.01 -0.04 1.41 1.29 1rypM1 GLY 16 H -0.17 0.64 0.42 -0.55 8.43 8.77 1rypM1 GLY 16 HA2 0.11 0.14 0.97 -0.51 4.01 4.73 1rypM1 GLY 16 HA3 -0.02 0.01 0.43 -0.51 4.01 3.92 1rypM1 ASP 17 H 0.19 0.42 0.42 -0.55 8.40 8.88 1rypM1 ASP 17 HA -0.10 0.18 0.94 -0.75 4.63 4.89 1rypM1 ASP 17 HB2 0.10 0.12 0.42 -0.04 2.71 3.30 1rypM1 ASP 17 HB3 0.31 -0.05 0.26 -0.04 2.70 3.17 1rypM1 THR 18 H 0.06 0.49 0.41 -0.55 8.28 8.70 1rypM1 THR 18 HA -0.03 0.19 0.62 -0.75 4.39 4.42 1rypM1 THR 18 HB 0.21 -0.01 0.03 -0.04 4.32 4.51 1rypM1 THR 18 HG23 0.26 0.06 0.02 -0.04 1.22 1.52 1rypM1 ARG 19 H 0.06 0.02 0.08 -0.55 8.46 8.08 1rypM1 ARG 19 HA 0.06 0.20 0.58 -0.75 4.34 4.42 1rypM1 ARG 19 HB2 0.08 0.00 -0.03 -0.04 1.90 1.91 1rypM1 ARG 19 HB3 0.07 -0.09 0.17 -0.04 1.80 1.91 1rypM1 ARG 19 HG2 0.07 -0.05 -0.39 -0.04 1.67 1.26 1rypM1 ARG 19 HG3 0.07 0.02 -0.06 -0.04 1.67 1.65 1rypM1 ARG 19 HD2 0.08 -0.02 -0.39 -0.04 3.22 2.86 1rypM1 ARG 19 HD3 0.08 0.02 -0.21 -0.04 3.22 3.07 1rypM1 ASN 20 H 0.05 0.55 0.36 -0.55 8.53 8.94 1rypM1 ASN 20 HA 0.04 0.27 0.89 -0.75 4.76 5.21 1rypM1 ASN 20 HB2 0.02 0.09 -0.02 -0.04 2.88 2.92 1rypM1 ASN 20 HB3 0.03 -0.16 0.16 -0.04 2.79 2.79 1rypM1 ASN 20 HD21 0.03 -0.10 0.02 -0.04 7.03 6.94 1rypM1 ASN 20 HD22 0.02 0.08 -0.01 -0.04 7.74 7.79 1rypM1 ILE 21 H 0.06 0.51 0.23 -0.55 8.25 8.50 1rypM1 ILE 21 HA 0.06 0.08 1.10 -0.75 4.18 4.66 1rypM1 ILE 21 HB 0.05 0.14 -0.04 -0.04 1.89 2.00 1rypM1 ILE 21 HG12 0.07 -0.03 -0.08 -0.04 1.49 1.40 1rypM1 ILE 21 HG13 0.06 0.09 -0.22 -0.04 1.21 1.10 1rypM1 ILE 21 HG23 0.07 -0.01 -0.27 -0.04 0.93 0.68 1rypM1 ILE 21 HD13 0.04 0.01 -0.30 -0.04 0.88 0.59 1rypM1 THR 22 H 0.05 0.62 0.05 -0.55 8.28 8.45 1rypM1 THR 22 HA 0.04 0.15 0.69 -0.75 4.39 4.52 1rypM1 THR 22 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 1rypM1 THR 22 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 1rypM1 ASP 23 H -0.02 0.18 0.10 -0.55 8.40 8.12 1rypM1 ASP 23 HA -0.16 0.04 0.38 -0.75 4.63 4.13 1rypM1 ASP 23 HB2 0.01 0.08 -0.02 -0.04 2.71 2.74 1rypM1 ASP 23 HB3 -0.09 0.03 0.18 -0.04 2.70 2.78 1rypM1 TYR 24 H 0.07 0.11 0.27 -0.55 8.29 8.18 1rypM1 TYR 24 HA 0.03 0.20 0.82 -0.75 4.56 4.86 1rypM1 TYR 24 HB2 0.02 -0.02 0.10 -0.04 3.06 3.13 1rypM1 TYR 24 HB3 0.02 0.02 0.18 -0.04 2.98 3.15 1rypM1 TYR 24 HD2 0.01 0.02 0.02 -0.04 7.15 7.17 1rypM1 TYR 24 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 1rypM1 SER 25 H 0.08 0.59 0.07 -0.55 8.46 8.65 1rypM1 SER 25 HA 0.09 0.22 1.03 -0.75 4.49 5.07 1rypM1 SER 25 HB2 0.06 0.01 0.04 -0.04 3.95 4.02 1rypM1 SER 25 HB3 0.06 0.08 0.01 -0.04 3.93 4.04 1rypM1 ILE 26 H 0.06 0.18 0.15 -0.55 8.25 8.09 1rypM1 ILE 26 HA 0.06 0.18 0.82 -0.75 4.18 4.48 1rypM1 ILE 26 HB 0.05 -0.03 0.10 -0.04 1.89 1.97 1rypM1 ILE 26 HG12 0.07 0.06 -0.13 -0.04 1.49 1.45 1rypM1 ILE 26 HG13 0.07 -0.02 -0.14 -0.04 1.21 1.07 1rypM1 ILE 26 HG23 0.06 0.01 -0.26 -0.04 0.93 0.70 1rypM1 ILE 26 HD13 0.06 0.01 -0.06 -0.04 0.88 0.85 1rypM1 ASN 27 H 0.05 0.73 0.39 -0.55 8.53 9.15 1rypM1 ASN 27 HA 0.05 0.10 0.71 -0.75 4.76 4.86 1rypM1 ASN 27 HB2 0.05 0.04 -0.05 -0.04 2.88 2.88 1rypM1 ASN 27 HB3 0.04 -0.03 -0.04 -0.04 2.79 2.72 1rypM1 ASN 27 HD21 0.06 0.00 -0.39 -0.04 7.03 6.66 1rypM1 ASN 27 HD22 0.06 -0.01 -0.29 -0.04 7.74 7.45 1rypM1 SER 28 H 0.05 0.42 0.28 -0.55 8.46 8.66 1rypM1 SER 28 HA 0.05 0.13 0.57 -0.75 4.49 4.49 1rypM1 SER 28 HB2 0.04 0.13 -0.17 -0.04 3.95 3.91 1rypM1 SER 28 HB3 0.03 -0.00 -0.08 -0.04 3.93 3.84 1rypM1 ARG 29 H 0.08 0.18 0.12 -0.55 8.46 8.29 1rypM1 ARG 29 HA 0.09 0.14 0.74 -0.75 4.34 4.55 1rypM1 ARG 29 HB2 0.09 0.01 0.03 -0.04 1.90 1.99 1rypM1 ARG 29 HB3 0.11 0.01 0.06 -0.04 1.80 1.94 1rypM1 ARG 29 HG2 0.07 0.03 -0.08 -0.04 1.67 1.66 1rypM1 ARG 29 HG3 0.06 0.00 -0.03 -0.04 1.67 1.66 1rypM1 ARG 29 HD2 0.06 -0.01 0.02 -0.04 3.22 3.25 1rypM1 ARG 29 HD3 0.07 -0.00 0.05 -0.04 3.22 3.29 1rypM1 TYR 30 H 0.12 0.01 -0.13 -0.55 8.29 7.75 1rypM1 TYR 30 HA 0.03 0.20 0.69 -0.75 4.56 4.73 1rypM1 TYR 30 HB2 -0.00 0.03 -0.14 -0.04 3.06 2.90 1rypM1 TYR 30 HB3 -0.02 -0.03 0.15 -0.04 2.98 3.03 1rypM1 TYR 30 HD2 -0.02 0.02 0.00 -0.04 7.15 7.10 1rypM1 TYR 30 HE2 -0.16 -0.02 -0.06 -0.04 6.85 6.58 1rypM1 GLU 31 H -0.16 0.66 -0.06 -0.55 8.60 8.50 1rypM1 GLU 31 HA -0.21 0.16 0.74 -0.75 4.29 4.22 1rypM1 GLU 31 HB2 -0.03 -0.07 -0.12 -0.04 2.09 1.82 1rypM1 GLU 31 HB3 -0.05 0.04 0.02 -0.04 1.99 1.97 1rypM1 GLU 31 HG2 -0.00 -0.08 -0.06 -0.04 2.34 2.16 1rypM1 GLU 31 HG3 -0.03 0.12 -0.21 -0.04 2.34 2.17 1rypM1 PRO 32 HA -0.35 -0.06 0.35 -0.51 4.44 3.87 1rypM1 PRO 32 HB2 -0.22 0.03 -0.02 -0.04 2.28 2.04 1rypM1 PRO 32 HB3 -0.33 0.04 0.03 -0.04 2.02 1.72 1rypM1 PRO 32 HG2 -0.19 0.04 0.02 -0.04 2.03 1.86 1rypM1 PRO 32 HG3 -0.69 0.01 0.00 -0.04 2.03 1.31 1rypM1 PRO 32 HD2 -0.19 0.12 0.09 -0.04 3.68 3.65 1rypM1 PRO 32 HD3 -0.68 0.21 -0.12 -0.04 3.65 3.02 1rypM1 LYS 33 H -0.32 0.02 0.19 -0.55 8.42 7.76 1rypM1 LYS 33 HA -0.20 0.18 0.78 -0.75 4.32 4.33 1rypM1 LYS 33 HB2 -0.09 0.19 -0.08 -0.04 1.87 1.85 1rypM1 LYS 33 HB3 -0.12 0.00 0.01 -0.04 1.79 1.65 1rypM1 LYS 33 HG2 -0.04 -0.11 -0.07 -0.04 1.46 1.20 1rypM1 LYS 33 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 1rypM1 LYS 33 HD2 0.01 -0.12 -0.07 -0.04 1.69 1.47 1rypM1 LYS 33 HD3 -0.00 0.09 -0.06 -0.04 1.68 1.66 1rypM1 LYS 33 HE2 -0.03 0.09 -0.02 -0.04 2.99 2.99 1rypM1 LYS 33 HE3 0.01 -0.15 -0.10 -0.04 2.99 2.71 1rypM1 VAL 34 H -0.49 0.04 0.10 -0.55 8.24 7.34 1rypM1 VAL 34 HA -0.18 0.30 0.94 -0.75 4.13 4.44 1rypM1 VAL 34 HB -0.16 -0.04 0.02 -0.04 2.12 1.90 1rypM1 VAL 34 HG13 -0.04 0.03 -0.17 -0.04 0.97 0.75 1rypM1 VAL 34 HG23 -0.09 -0.01 -0.25 -0.04 0.95 0.56 1rypM1 PHE 35 H 0.07 0.61 0.29 -0.55 8.34 8.76 1rypM1 PHE 35 HA -0.00 0.18 1.00 -0.75 4.62 5.04 1rypM1 PHE 35 HB2 0.00 -0.01 -0.09 -0.04 3.15 3.01 1rypM1 PHE 35 HB3 0.00 0.07 -0.10 -0.04 3.06 2.99 1rypM1 PHE 35 HD2 -0.02 0.01 -0.15 -0.04 7.28 7.08 1rypM1 PHE 35 HE2 -0.04 0.00 -0.15 -0.04 7.38 7.15 1rypM1 PHE 35 HZ -0.05 0.12 -0.12 -0.04 7.32 7.23 1rypM1 ASP 36 H 0.16 0.20 0.13 -0.55 8.40 8.34 1rypM1 ASP 36 HA 0.08 0.12 0.68 -0.75 4.63 4.76 1rypM1 ASP 36 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 1rypM1 ASP 36 HB3 0.07 0.04 0.19 -0.04 2.70 2.96 1rypM1 CYS 37 H 0.11 0.75 0.36 -0.55 8.50 9.17 1rypM1 CYS 37 HA 0.06 0.15 0.69 -0.75 4.58 4.72 1rypM1 CYS 37 HB2 0.25 0.10 0.01 -0.04 2.97 3.29 1rypM1 CYS 37 HB3 0.17 -0.03 0.05 -0.04 2.97 3.12 1rypM1 GLY 38 H 0.05 -0.03 -0.16 -0.55 8.43 7.74 1rypM1 GLY 38 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 1rypM1 GLY 38 HA3 0.01 0.26 0.77 -0.51 4.01 4.54 1rypM1 ASP 39 H 0.05 0.17 0.12 -0.55 8.40 8.20 1rypM1 ASP 39 HA 0.06 0.05 0.33 -0.75 4.63 4.30 1rypM1 ASP 39 HB2 0.03 0.13 -0.40 -0.04 2.71 2.43 1rypM1 ASP 39 HB3 0.05 0.13 0.21 -0.04 2.70 3.06 1rypM1 ASN 40 H 0.04 -0.04 -0.39 -0.55 8.53 7.60 1rypM1 ASN 40 HA 0.04 -0.04 0.18 -0.75 4.76 4.18 1rypM1 ASN 40 HB2 0.04 -0.03 -0.52 -0.04 2.88 2.32 1rypM1 ASN 40 HB3 0.04 0.04 0.26 -0.04 2.79 3.09 1rypM1 ASN 40 HD21 0.04 0.28 -0.05 -0.04 7.03 7.25 1rypM1 ASN 40 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.66 1rypM1 ILE 41 H 0.07 0.26 -0.20 -0.55 8.25 7.83 1rypM1 ILE 41 HA 0.07 0.30 1.01 -0.75 4.18 4.79 1rypM1 ILE 41 HB 0.16 0.02 -0.00 -0.04 1.89 2.04 1rypM1 ILE 41 HG12 0.07 -0.07 -0.20 -0.04 1.49 1.25 1rypM1 ILE 41 HG13 0.07 0.12 -0.51 -0.04 1.21 0.85 1rypM1 ILE 41 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 1rypM1 ILE 41 HD13 0.12 0.02 -0.21 -0.04 0.88 0.77 1rypM1 VAL 42 H 0.06 0.66 0.35 -0.55 8.24 8.76 1rypM1 VAL 42 HA 0.08 0.28 1.12 -0.75 4.13 4.85 1rypM1 VAL 42 HB 0.04 0.02 -0.03 -0.04 2.12 2.10 1rypM1 VAL 42 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 1rypM1 VAL 42 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1rypM1 MET 43 H 0.08 0.50 0.36 -0.55 8.47 8.86 1rypM1 MET 43 HA -0.01 0.28 1.08 -0.75 4.52 5.11 1rypM1 MET 43 HB2 -0.13 0.01 -0.27 -0.04 2.15 1.72 1rypM1 MET 43 HB3 0.04 -0.01 -0.06 -0.04 2.03 1.96 1rypM1 MET 43 HG2 -0.05 -0.03 -0.33 -0.04 2.63 2.19 1rypM1 MET 43 HG3 -0.19 0.04 -0.08 -0.04 2.56 2.29 1rypM1 MET 43 HE3 -0.29 0.00 -0.23 -0.04 2.10 1.54 1rypM1 SER 44 H -0.02 0.68 0.37 -0.55 8.46 8.94 1rypM1 SER 44 HA 0.05 0.26 0.72 -0.75 4.49 4.76 1rypM1 SER 44 HB2 -0.03 -0.04 -0.13 -0.04 3.95 3.71 1rypM1 SER 44 HB3 -0.03 -0.09 0.06 -0.04 3.93 3.83 1rypM1 ALA 45 H 0.04 0.33 0.03 -0.55 8.40 8.24 1rypM1 ALA 45 HA -0.02 0.15 0.75 -0.75 4.34 4.46 1rypM1 ALA 45 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1rypM1 ASN 46 H 0.00 0.63 0.10 -0.55 8.53 8.71 1rypM1 ASN 46 HA 0.03 0.15 0.78 -0.75 4.76 4.96 1rypM1 ASN 46 HB2 -0.01 -0.02 -0.10 -0.04 2.88 2.72 1rypM1 ASN 46 HB3 -0.01 -0.00 0.02 -0.04 2.79 2.76 1rypM1 ASN 46 HD21 0.02 0.27 -0.10 -0.04 7.03 7.18 1rypM1 ASN 46 HD22 0.02 -0.15 -0.24 -0.04 7.74 7.33 1rypM1 GLY 47 H 0.07 0.25 0.07 -0.55 8.43 8.28 1rypM1 GLY 47 HA2 0.11 -0.00 0.38 -0.51 4.01 3.99 1rypM1 GLY 47 HA3 0.12 0.27 0.83 -0.51 4.01 4.72 1rypM1 PHE 48 H 0.39 0.70 0.24 -0.55 8.34 9.12 1rypM1 PHE 48 HA 0.14 0.01 0.72 -0.75 4.62 4.73 1rypM1 PHE 48 HB2 0.26 0.28 0.35 -0.04 3.15 3.99 1rypM1 PHE 48 HB3 0.27 0.01 0.30 -0.04 3.06 3.60 1rypM1 PHE 48 HD2 0.20 0.01 0.07 -0.04 7.28 7.52 1rypM1 PHE 48 HE2 0.05 0.12 0.03 -0.04 7.38 7.53 1rypM1 PHE 48 HZ 0.04 0.13 0.03 -0.04 7.32 7.48 1rypM1 ALA 49 H 0.10 0.21 0.14 -0.55 8.40 8.31 1rypM1 ALA 49 HA -0.05 0.09 0.26 -0.75 4.34 3.89 1rypM1 ALA 49 HB3 -0.01 0.05 0.08 -0.04 1.41 1.50 1rypM1 ALA 50 H -0.96 0.11 -0.19 -0.55 8.40 6.82 1rypM1 ALA 50 HA -0.22 0.12 0.51 -0.75 4.34 3.99 1rypM1 ALA 50 HB3 -0.56 0.03 0.06 -0.04 1.41 0.90 1rypM1 ASP 51 H -0.76 0.16 -0.13 -0.55 8.40 7.12 1rypM1 ASP 51 HA 0.11 0.11 0.44 -0.75 4.63 4.54 1rypM1 ASP 51 HB2 0.20 0.15 0.07 -0.04 2.71 3.09 1rypM1 ASP 51 HB3 0.34 -0.03 -0.09 -0.04 2.70 2.88 1rypM1 GLY 52 H -0.10 0.29 -0.28 -0.55 8.43 7.79 1rypM1 GLY 52 HA2 -0.05 -0.00 0.43 -0.51 4.01 3.88 1rypM1 GLY 52 HA3 -0.02 0.19 0.24 -0.51 4.01 3.92 1rypM1 ASP 53 H -0.08 0.65 -0.09 -0.55 8.40 8.33 1rypM1 ASP 53 HA -0.09 0.02 0.41 -0.75 4.63 4.22 1rypM1 ASP 53 HB2 -0.08 0.12 0.20 -0.04 2.71 2.91 1rypM1 ASP 53 HB3 -0.07 -0.04 -0.02 -0.04 2.70 2.53 1rypM1 ALA 54 H -0.06 0.45 -0.25 -0.55 8.40 7.99 1rypM1 ALA 54 HA -0.04 0.03 0.41 -0.75 4.34 3.99 1rypM1 ALA 54 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 1rypM1 LEU 55 H -0.21 0.52 -0.18 -0.55 8.37 7.96 1rypM1 LEU 55 HA -0.34 0.06 0.44 -0.75 4.35 3.75 1rypM1 LEU 55 HB2 -0.70 0.10 0.09 -0.04 1.64 1.08 1rypM1 LEU 55 HB3 -0.27 0.04 0.08 -0.04 1.64 1.45 1rypM1 LEU 55 HG -0.27 -0.07 -0.20 -0.04 1.64 1.06 1rypM1 LEU 55 HD13 -0.53 0.01 -0.07 -0.04 0.93 0.30 1rypM1 LEU 55 HD23 -0.30 -0.01 -0.11 -0.04 0.89 0.43 1rypM1 VAL 56 H -0.12 0.57 -0.17 -0.55 8.24 7.96 1rypM1 VAL 56 HA -0.02 -0.02 0.31 -0.75 4.13 3.64 1rypM1 VAL 56 HB -0.17 0.14 0.10 -0.04 2.12 2.14 1rypM1 VAL 56 HG13 -0.27 -0.01 -0.18 -0.04 0.97 0.46 1rypM1 VAL 56 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1rypM1 LYS 57 H -0.11 0.57 -0.26 -0.55 8.42 8.08 1rypM1 LYS 57 HA -0.09 -0.02 0.31 -0.75 4.32 3.76 1rypM1 LYS 57 HB2 -0.08 0.25 0.16 -0.04 1.87 2.15 1rypM1 LYS 57 HB3 -0.04 0.08 0.07 -0.04 1.79 1.85 1rypM1 LYS 57 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 1rypM1 LYS 57 HG3 -0.08 -0.03 0.02 -0.04 1.46 1.33 1rypM1 LYS 57 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.57 1rypM1 LYS 57 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 1rypM1 LYS 57 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1rypM1 LYS 57 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.87 1rypM1 ARG 58 H -0.05 0.55 -0.23 -0.55 8.46 8.18 1rypM1 ARG 58 HA -0.00 0.01 0.44 -0.75 4.34 4.03 1rypM1 ARG 58 HB2 -0.05 0.12 0.18 -0.04 1.90 2.11 1rypM1 ARG 58 HB3 0.01 -0.06 -0.05 -0.04 1.80 1.66 1rypM1 ARG 58 HG2 0.02 -0.05 0.02 -0.04 1.67 1.61 1rypM1 ARG 58 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1rypM1 ARG 58 HD2 0.09 -0.03 -0.04 -0.04 3.22 3.20 1rypM1 ARG 58 HD3 0.06 0.03 -0.10 -0.04 3.22 3.17 1rypM1 PHE 59 H 0.07 0.64 -0.14 -0.55 8.34 8.36 1rypM1 PHE 59 HA -0.08 0.03 0.53 -0.75 4.62 4.35 1rypM1 PHE 59 HB2 -0.14 0.01 0.02 -0.04 3.15 2.99 1rypM1 PHE 59 HB3 -0.12 0.08 0.09 -0.04 3.06 3.07 1rypM1 PHE 59 HD2 -0.10 0.02 -0.12 -0.04 7.28 7.04 1rypM1 PHE 59 HE2 -0.10 -0.00 -0.11 -0.04 7.38 7.13 1rypM1 PHE 59 HZ -0.10 -0.02 -0.14 -0.04 7.32 7.01 1rypM1 LYS 60 H -0.02 0.69 -0.03 -0.55 8.42 8.51 1rypM1 LYS 60 HA -0.28 0.07 0.42 -0.75 4.32 3.77 1rypM1 LYS 60 HB2 -0.08 0.14 0.11 -0.04 1.87 2.01 1rypM1 LYS 60 HB3 -0.10 -0.04 -0.02 -0.04 1.79 1.59 1rypM1 LYS 60 HG2 -0.03 -0.01 0.07 -0.04 1.46 1.46 1rypM1 LYS 60 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 1rypM1 LYS 60 HD2 -0.13 0.01 -0.10 -0.04 1.69 1.43 1rypM1 LYS 60 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 1rypM1 LYS 60 HE2 -0.02 0.11 -0.08 -0.04 2.99 2.97 1rypM1 LYS 60 HE3 -0.17 -0.06 -0.15 -0.04 2.99 2.57 1rypM1 ASN 61 H -0.07 0.38 -0.46 -0.55 8.53 7.84 1rypM1 ASN 61 HA 0.00 0.01 0.51 -0.75 4.76 4.53 1rypM1 ASN 61 HB2 0.02 0.19 0.14 -0.04 2.88 3.20 1rypM1 ASN 61 HB3 0.05 0.14 0.09 -0.04 2.79 3.04 1rypM1 ASN 61 HD21 0.27 -0.02 0.00 -0.04 7.03 7.24 1rypM1 ASN 61 HD22 0.08 -0.00 0.04 -0.04 7.74 7.82 1rypM1 SER 62 H -0.11 0.44 -0.17 -0.55 8.46 8.07 1rypM1 SER 62 HA 0.07 -0.01 0.35 -0.75 4.49 4.15 1rypM1 SER 62 HB2 -0.09 0.15 0.23 -0.04 3.95 4.20 1rypM1 SER 62 HB3 -0.27 0.01 -0.01 -0.04 3.93 3.61 1rypM1 VAL 63 H -0.45 0.53 -0.28 -0.55 8.24 7.50 1rypM1 VAL 63 HA -0.34 -0.01 0.43 -0.75 4.13 3.44 1rypM1 VAL 63 HB -0.37 0.23 0.15 -0.04 2.12 2.08 1rypM1 VAL 63 HG13 -0.35 -0.03 -0.12 -0.04 0.97 0.43 1rypM1 VAL 63 HG23 -0.76 0.04 -0.05 -0.04 0.95 0.14 1rypM1 LYS 64 H -0.21 0.43 -0.20 -0.55 8.42 7.89 1rypM1 LYS 64 HA -0.40 -0.02 0.37 -0.75 4.32 3.52 1rypM1 LYS 64 HB2 -0.22 0.05 0.17 -0.04 1.87 1.83 1rypM1 LYS 64 HB3 -0.17 0.16 0.21 -0.04 1.79 1.95 1rypM1 LYS 64 HG2 -0.86 -0.03 -0.19 -0.04 1.46 0.34 1rypM1 LYS 64 HG3 -0.52 -0.05 0.05 -0.04 1.46 0.90 1rypM1 LYS 64 HD2 -0.13 0.02 0.01 -0.04 1.69 1.55 1rypM1 LYS 64 HD3 -0.16 0.00 -0.02 -0.04 1.68 1.46 1rypM1 LYS 64 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.80 1rypM1 LYS 64 HE3 -0.18 -0.01 -0.00 -0.04 2.99 2.75 1rypM1 TRP 65 H 0.12 0.61 -0.17 -0.55 7.97 7.98 1rypM1 TRP 65 HA 0.15 0.01 0.57 -0.75 4.62 4.59 1rypM1 TRP 65 HB2 0.02 0.12 0.08 -0.04 3.23 3.41 1rypM1 TRP 65 HB3 0.08 -0.04 0.01 -0.04 3.23 3.24 1rypM1 TRP 65 HD1 0.01 0.15 -0.03 -0.04 7.22 7.31 1rypM1 TRP 65 HE1 0.07 -0.01 -0.03 -0.04 10.20 10.19 1rypM1 TRP 65 HE3 0.13 -0.04 0.04 -0.04 7.59 7.68 1rypM1 TRP 65 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.42 1rypM1 TRP 65 HZ3 -0.05 0.00 -0.02 -0.04 7.13 7.02 1rypM1 TRP 65 HH2 -0.07 -0.01 -0.02 -0.04 7.19 7.05 1rypM1 TYR 66 H 0.11 0.45 -0.33 -0.55 8.29 7.96 1rypM1 TYR 66 HA 0.27 0.01 0.39 -0.75 4.56 4.47 1rypM1 TYR 66 HB2 -0.05 0.10 0.10 -0.04 3.06 3.17 1rypM1 TYR 66 HB3 -0.22 0.13 0.13 -0.04 2.98 2.98 1rypM1 TYR 66 HD2 0.02 0.08 -0.17 -0.04 7.15 7.03 1rypM1 TYR 66 HE2 -0.12 0.02 -0.39 -0.04 6.85 6.31 1rypM1 HIS 67 H -0.17 0.47 -0.18 -0.55 8.41 8.00 1rypM1 HIS 67 HA -0.02 0.07 0.28 -0.75 4.63 4.21 1rypM1 HIS 67 HB2 -0.32 0.17 0.11 -0.04 3.26 3.19 1rypM1 HIS 67 HB3 -0.13 -0.10 -0.01 -0.04 3.20 2.91 1rypM1 HIS 67 HD2 -0.17 -0.04 -0.02 -0.04 6.97 6.70 1rypM1 HIS 67 HE1 0.06 -0.19 0.01 -0.04 7.75 7.59 1rypM1 PHE 68 H -0.10 0.36 -0.23 -0.55 8.34 7.81 1rypM1 PHE 68 HA -0.09 -0.01 0.40 -0.75 4.62 4.16 1rypM1 PHE 68 HB2 -0.20 0.06 0.20 -0.04 3.15 3.17 1rypM1 PHE 68 HB3 -0.16 -0.02 -0.02 -0.04 3.06 2.82 1rypM1 PHE 68 HD2 -1.09 -0.03 -0.01 -0.04 7.28 6.11 1rypM1 PHE 68 HE2 -0.49 -0.03 -0.02 -0.04 7.38 6.79 1rypM1 PHE 68 HZ -0.26 -0.03 -0.01 -0.04 7.32 6.98 1rypM1 ASP 69 H 0.19 0.71 -0.09 -0.55 8.40 8.66 1rypM1 ASP 69 HA -0.06 0.04 0.51 -0.75 4.63 4.36 1rypM1 ASP 69 HB2 -0.06 0.10 0.09 -0.04 2.71 2.80 1rypM1 ASP 69 HB3 -0.35 -0.07 0.11 -0.04 2.70 2.36 1rypM1 HIS 70 H -0.05 0.32 -0.59 -0.55 8.41 7.55 1rypM1 HIS 70 HA -0.08 0.14 0.81 -0.75 4.63 4.75 1rypM1 HIS 70 HB2 -0.55 0.09 0.05 -0.04 3.26 2.81 1rypM1 HIS 70 HB3 -0.23 -0.08 0.12 -0.04 3.20 2.97 1rypM1 HIS 70 HD2 -0.08 -0.04 -0.01 -0.04 6.97 6.80 1rypM1 HIS 70 HE1 0.02 -0.04 -0.08 -0.04 7.75 7.62 1rypM1 ASN 71 H -0.02 0.23 -0.08 -0.55 8.53 8.12 1rypM1 ASN 71 HA 0.01 0.03 0.38 -0.75 4.76 4.43 1rypM1 ASN 71 HB2 -0.00 -0.01 -0.02 -0.04 2.88 2.80 1rypM1 ASN 71 HB3 0.00 0.04 0.06 -0.04 2.79 2.85 1rypM1 ASN 71 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 1rypM1 ASN 71 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1rypM1 ASP 72 H 0.03 0.53 0.04 -0.55 8.40 8.44 1rypM1 ASP 72 HA -0.09 -0.05 0.29 -0.75 4.63 4.02 1rypM1 ASP 72 HB2 -0.06 0.06 -0.26 -0.04 2.71 2.42 1rypM1 ASP 72 HB3 -0.15 -0.05 0.17 -0.04 2.70 2.63 1rypM1 LYS 73 H 0.03 0.42 -0.52 -0.55 8.42 7.80 1rypM1 LYS 73 HA 0.05 -0.02 0.42 -0.75 4.32 4.01 1rypM1 LYS 73 HB2 0.03 0.15 0.11 -0.04 1.87 2.11 1rypM1 LYS 73 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 1rypM1 LYS 73 HG2 0.21 0.17 -0.15 -0.04 1.46 1.65 1rypM1 LYS 73 HG3 0.08 -0.08 0.08 -0.04 1.46 1.50 1rypM1 LYS 73 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1rypM1 LYS 73 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 1rypM1 LYS 73 HE2 0.12 -0.01 0.00 -0.04 2.99 3.06 1rypM1 LYS 73 HE3 0.06 -0.02 0.02 -0.04 2.99 3.00 1rypM1 LYS 74 H 0.10 0.08 0.16 -0.55 8.42 8.20 1rypM1 LYS 74 HA 0.22 0.07 0.53 -0.75 4.32 4.39 1rypM1 LYS 74 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 1rypM1 LYS 74 HB3 0.07 -0.06 0.05 -0.04 1.79 1.82 1rypM1 LYS 74 HG2 0.07 0.13 -0.20 -0.04 1.46 1.41 1rypM1 LYS 74 HG3 0.07 -0.05 0.03 -0.04 1.46 1.47 1rypM1 LYS 74 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 1rypM1 LYS 74 HD3 0.04 -0.06 -0.09 -0.04 1.68 1.53 1rypM1 LYS 74 HE2 0.04 0.19 -0.03 -0.04 2.99 3.14 1rypM1 LYS 74 HE3 0.04 -0.10 -0.10 -0.04 2.99 2.79 1rypM1 LEU 75 H 0.13 0.16 0.10 -0.55 8.37 8.21 1rypM1 LEU 75 HA -0.25 0.07 0.60 -0.75 4.35 4.01 1rypM1 LEU 75 HB2 -0.49 0.08 0.02 -0.04 1.64 1.20 1rypM1 LEU 75 HB3 -0.15 0.00 0.08 -0.04 1.64 1.53 1rypM1 LEU 75 HG -0.18 -0.01 -0.26 -0.04 1.64 1.15 1rypM1 LEU 75 HD13 -0.82 -0.01 -0.15 -0.04 0.93 -0.08 1rypM1 LEU 75 HD23 -0.26 0.01 -0.13 -0.04 0.89 0.47 1rypM1 SER 76 H -0.06 0.15 0.12 -0.55 8.46 8.13 1rypM1 SER 76 HA 0.01 0.26 0.59 -0.75 4.49 4.60 1rypM1 SER 76 HB2 0.02 -0.11 0.06 -0.04 3.95 3.88 1rypM1 SER 76 HB3 0.02 0.16 0.05 -0.04 3.93 4.12 1rypM1 ILE 77 H 0.03 0.32 0.11 -0.55 8.25 8.15 1rypM1 ILE 77 HA -0.02 0.11 0.22 -0.75 4.18 3.74 1rypM1 ILE 77 HB 0.07 0.18 -0.02 -0.04 1.89 2.08 1rypM1 ILE 77 HG12 0.23 0.00 -0.35 -0.04 1.49 1.33 1rypM1 ILE 77 HG13 0.07 -0.05 -0.20 -0.04 1.21 0.98 1rypM1 ILE 77 HG23 0.21 -0.02 -0.23 -0.04 0.93 0.84 1rypM1 ILE 77 HD13 0.07 0.02 -0.27 -0.04 0.88 0.65 1rypM1 ASN 78 H 0.00 0.09 -0.23 -0.55 8.53 7.85 1rypM1 ASN 78 HA -0.35 0.10 0.25 -0.75 4.76 4.01 1rypM1 ASN 78 HB2 0.06 0.07 0.01 -0.04 2.88 2.97 1rypM1 ASN 78 HB3 0.11 -0.01 0.03 -0.04 2.79 2.88 1rypM1 ASN 78 HD21 0.02 0.04 -0.11 -0.04 7.03 6.94 1rypM1 ASN 78 HD22 0.03 0.04 -0.17 -0.04 7.74 7.60 1rypM1 SER 79 H -0.07 0.18 -0.43 -0.55 8.46 7.59 1rypM1 SER 79 HA -0.06 0.11 0.58 -0.75 4.49 4.36 1rypM1 SER 79 HB2 -0.12 0.09 0.10 -0.04 3.95 3.98 1rypM1 SER 79 HB3 -0.15 0.06 -0.04 -0.04 3.93 3.75 1rypM1 ALA 80 H -0.09 0.65 -0.08 -0.55 8.40 8.33 1rypM1 ALA 80 HA 0.09 0.05 0.30 -0.75 4.34 4.02 1rypM1 ALA 80 HB3 0.05 0.03 -0.08 -0.04 1.41 1.37 1rypM1 ALA 81 H -0.26 0.52 -0.36 -0.55 8.40 7.75 1rypM1 ALA 81 HA -0.05 0.01 0.20 -0.75 4.34 3.74 1rypM1 ALA 81 HB3 -0.67 0.03 -0.05 -0.04 1.41 0.67 1rypM1 ARG 82 H -0.18 0.42 -0.20 -0.55 8.46 7.94 1rypM1 ARG 82 HA -0.22 0.02 0.40 -0.75 4.34 3.79 1rypM1 ARG 82 HB2 0.06 0.02 0.13 -0.04 1.90 2.06 1rypM1 ARG 82 HB3 -0.01 0.07 0.13 -0.04 1.80 1.95 1rypM1 ARG 82 HG2 0.09 -0.01 -0.02 -0.04 1.67 1.68 1rypM1 ARG 82 HG3 0.15 0.01 -0.20 -0.04 1.67 1.59 1rypM1 ARG 82 HD2 0.28 0.01 -0.00 -0.04 3.22 3.46 1rypM1 ARG 82 HD3 0.18 -0.02 0.09 -0.04 3.22 3.43 1rypM1 ASN 83 H -0.05 0.56 -0.33 -0.55 8.53 8.16 1rypM1 ASN 83 HA 0.05 0.01 0.34 -0.75 4.76 4.42 1rypM1 ASN 83 HB2 -0.01 0.04 0.04 -0.04 2.88 2.91 1rypM1 ASN 83 HB3 0.07 0.14 0.13 -0.04 2.79 3.09 1rypM1 ASN 83 HD21 0.04 0.00 -0.05 -0.04 7.03 6.98 1rypM1 ASN 83 HD22 0.03 -0.02 0.06 -0.04 7.74 7.77 1rypM1 ILE 84 H -0.11 0.64 -0.10 -0.55 8.25 8.13 1rypM1 ILE 84 HA -0.13 -0.03 0.34 -0.75 4.18 3.61 1rypM1 ILE 84 HB -0.56 0.12 0.02 -0.04 1.89 1.43 1rypM1 ILE 84 HG12 -0.46 -0.05 -0.06 -0.04 1.49 0.88 1rypM1 ILE 84 HG13 -0.33 0.13 -0.00 -0.04 1.21 0.97 1rypM1 ILE 84 HG23 -0.87 -0.02 -0.19 -0.04 0.93 -0.20 1rypM1 ILE 84 HD13 -0.99 -0.03 -0.20 -0.04 0.88 -0.37 1rypM1 GLN 85 H -0.09 0.51 -0.29 -0.55 8.47 8.06 1rypM1 GLN 85 HA 0.11 -0.04 0.43 -0.75 4.36 4.11 1rypM1 GLN 85 HB2 -0.03 -0.02 0.11 -0.04 2.15 2.16 1rypM1 GLN 85 HB3 -0.05 0.17 0.18 -0.04 2.02 2.28 1rypM1 GLN 85 HG2 -0.22 -0.03 -0.30 -0.04 2.40 1.81 1rypM1 GLN 85 HG3 0.07 0.05 0.11 -0.04 2.39 2.58 1rypM1 GLN 85 HE21 0.13 -0.10 0.05 -0.04 6.97 7.01 1rypM1 GLN 85 HE22 0.21 0.34 0.11 -0.04 7.69 8.31 1rypM1 HIS 86 H 0.13 0.48 -0.26 -0.55 8.41 8.21 1rypM1 HIS 86 HA 0.08 0.02 0.41 -0.75 4.63 4.38 1rypM1 HIS 86 HB2 0.02 0.17 0.17 -0.04 3.26 3.59 1rypM1 HIS 86 HB3 0.04 -0.05 -0.00 -0.04 3.20 3.15 1rypM1 HIS 86 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.94 1rypM1 HIS 86 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.65 1rypM1 LEU 87 H 0.06 0.34 -0.18 -0.55 8.37 8.05 1rypM1 LEU 87 HA 0.10 0.04 0.34 -0.75 4.35 4.08 1rypM1 LEU 87 HB2 -0.06 0.07 0.12 -0.04 1.64 1.72 1rypM1 LEU 87 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1rypM1 LEU 87 HG 0.05 0.15 -0.09 -0.04 1.64 1.72 1rypM1 LEU 87 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1rypM1 LEU 87 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1rypM1 LEU 88 H 0.02 0.56 -0.16 -0.55 8.37 8.25 1rypM1 LEU 88 HA 0.23 0.02 0.39 -0.75 4.35 4.24 1rypM1 LEU 88 HB2 0.07 0.10 0.02 -0.04 1.64 1.79 1rypM1 LEU 88 HB3 0.10 -0.05 -0.30 -0.04 1.64 1.35 1rypM1 LEU 88 HG -0.15 -0.01 -0.02 -0.04 1.64 1.42 1rypM1 LEU 88 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.65 1rypM1 LEU 88 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1rypM1 TYR 89 H 0.16 0.71 -0.07 -0.55 8.29 8.54 1rypM1 TYR 89 HA -0.03 0.05 0.41 -0.75 4.56 4.23 1rypM1 TYR 89 HB2 -0.05 0.10 0.16 -0.04 3.06 3.22 1rypM1 TYR 89 HB3 -0.08 -0.00 0.01 -0.04 2.98 2.87 1rypM1 TYR 89 HD2 -0.04 0.14 0.04 -0.04 7.15 7.25 1rypM1 TYR 89 HE2 -0.04 -0.04 0.01 -0.04 6.85 6.74 1rypM1 GLY 90 H 0.12 0.28 -0.85 -0.55 8.43 7.45 1rypM1 GLY 90 HA2 0.10 -0.02 0.41 -0.51 4.01 4.00 1rypM1 GLY 90 HA3 0.10 0.07 0.28 -0.51 4.01 3.94 1rypM1 LYS 91 H 0.00 0.52 -0.36 -0.55 8.42 8.02 1rypM1 LYS 91 HA -0.05 0.13 0.74 -0.75 4.32 4.39 1rypM1 LYS 91 HB2 -0.21 0.06 0.07 -0.04 1.87 1.75 1rypM1 LYS 91 HB3 -0.27 0.11 -0.01 -0.04 1.79 1.58 1rypM1 LYS 91 HG2 -0.18 -0.02 -0.00 -0.04 1.46 1.22 1rypM1 LYS 91 HG3 -0.11 -0.01 -0.21 -0.04 1.46 1.09 1rypM1 LYS 91 HD2 -0.35 -0.06 -0.04 -0.04 1.69 1.20 1rypM1 LYS 91 HD3 -0.98 -0.02 -0.04 -0.04 1.68 0.60 1rypM1 LYS 91 HE2 -1.00 -0.13 -0.03 -0.04 2.99 1.79 1rypM1 LYS 91 HE3 -0.91 0.07 -0.05 -0.04 2.99 2.06 1rypM1 ARG 92 H -0.31 0.50 -0.44 -0.55 8.46 7.65 1rypM1 ARG 92 HA -0.41 0.00 0.26 -0.75 4.34 3.44 1rypM1 ARG 92 HB2 -1.35 0.12 0.19 -0.04 1.90 0.82 1rypM1 ARG 92 HB3 -0.94 0.01 0.07 -0.04 1.80 0.90 1rypM1 ARG 92 HG2 -1.06 -0.02 0.00 -0.04 1.67 0.55 1rypM1 ARG 92 HG3 -1.67 -0.02 -0.24 -0.04 1.67 -0.29 1rypM1 ARG 92 HD2 -0.45 -0.02 0.14 -0.04 3.22 2.85 1rypM1 ARG 92 HD3 -0.75 0.04 0.08 -0.04 3.22 2.55 1rypM1 PHE 93 H -0.10 0.11 -0.45 -0.55 8.34 7.35 1rypM1 PHE 93 HA 0.01 0.21 0.92 -0.75 4.62 5.01 1rypM1 PHE 93 HB2 0.02 0.01 0.03 -0.04 3.15 3.18 1rypM1 PHE 93 HB3 0.01 -0.01 0.16 -0.04 3.06 3.18 1rypM1 PHE 93 HD2 -0.00 0.04 -0.03 -0.04 7.28 7.25 1rypM1 PHE 93 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.32 1rypM1 PHE 93 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1rypM1 PHE 94 H 0.12 0.64 -0.32 -0.55 8.34 8.23 1rypM1 PHE 94 HA 0.09 0.02 0.45 -0.75 4.62 4.43 1rypM1 PHE 94 HB2 0.04 0.05 -0.16 -0.04 3.15 3.04 1rypM1 PHE 94 HB3 -0.02 -0.04 0.08 -0.04 3.06 3.05 1rypM1 PHE 94 HD2 0.04 0.03 -0.03 -0.04 7.28 7.28 1rypM1 PHE 94 HE2 -0.32 -0.04 -0.01 -0.04 7.38 6.96 1rypM1 PHE 94 HZ -0.16 -0.04 0.01 -0.04 7.32 7.10 1rypM1 PRO 95 HA -0.01 0.13 0.26 -0.51 4.44 4.31 1rypM1 PRO 95 HB2 0.13 -0.09 -0.20 -0.04 2.28 2.08 1rypM1 PRO 95 HB3 0.06 0.05 -0.08 -0.04 2.02 2.00 1rypM1 PRO 95 HG2 0.07 -0.04 -0.03 -0.04 2.03 2.00 1rypM1 PRO 95 HG3 0.00 0.20 -0.03 -0.04 2.03 2.16 1rypM1 PRO 95 HD2 0.34 0.03 -0.00 -0.04 3.68 4.00 1rypM1 PRO 95 HD3 0.21 0.13 -0.18 -0.04 3.65 3.77 1rypM1 TYR 96 H 0.18 0.32 0.18 -0.55 8.29 8.42 1rypM1 TYR 96 HA 0.15 0.06 0.68 -0.75 4.56 4.69 1rypM1 TYR 96 HB2 0.02 0.10 0.24 -0.04 3.06 3.39 1rypM1 TYR 96 HB3 0.05 -0.07 -0.02 -0.04 2.98 2.89 1rypM1 TYR 96 HD2 -0.01 -0.03 0.08 -0.04 7.15 7.16 1rypM1 TYR 96 HE2 -0.03 0.08 -0.05 -0.04 6.85 6.80 1rypM1 TYR 97 H 0.51 0.16 0.01 -0.55 8.29 8.42 1rypM1 TYR 97 HA 0.00 0.14 0.53 -0.75 4.56 4.47 1rypM1 TYR 97 HB2 -0.25 0.10 0.11 -0.04 3.06 2.97 1rypM1 TYR 97 HB3 0.20 -0.14 0.30 -0.04 2.98 3.31 1rypM1 TYR 97 HD2 -0.18 -0.02 0.05 -0.04 7.15 6.97 1rypM1 TYR 97 HE2 -0.11 -0.01 -0.02 -0.04 6.85 6.67 1rypM1 VAL 98 H 0.09 0.67 -0.01 -0.55 8.24 8.44 1rypM1 VAL 98 HA 0.06 0.23 0.69 -0.75 4.13 4.35 1rypM1 VAL 98 HB 0.04 -0.06 -0.37 -0.04 2.12 1.69 1rypM1 VAL 98 HG13 0.11 -0.06 -0.61 -0.04 0.97 0.37 1rypM1 VAL 98 HG23 0.03 0.00 -0.29 -0.04 0.95 0.65 1rypM1 HIS 99 H 0.10 0.69 0.20 -0.55 8.41 8.86 1rypM1 HIS 99 HA 0.02 0.27 0.75 -0.75 4.63 4.92 1rypM1 HIS 99 HB2 -0.03 -0.01 0.09 -0.04 3.26 3.27 1rypM1 HIS 99 HB3 -0.01 -0.09 0.21 -0.04 3.20 3.27 1rypM1 HIS 99 HD2 -0.01 -0.18 0.12 -0.04 6.97 6.86 1rypM1 HIS 99 HE1 0.05 -0.09 -0.04 -0.04 7.75 7.62 1rypM1 THR 100 H 0.28 0.28 0.02 -0.55 8.28 8.30 1rypM1 THR 100 HA -0.00 0.30 1.32 -0.75 4.39 5.26 1rypM1 THR 100 HB -0.10 -0.02 0.13 -0.04 4.32 4.29 1rypM1 THR 100 HG23 -0.12 -0.01 -0.14 -0.04 1.22 0.90 1rypM1 ILE 101 H -0.00 0.70 0.40 -0.55 8.25 8.80 1rypM1 ILE 101 HA 0.20 0.31 0.87 -0.75 4.18 4.80 1rypM1 ILE 101 HB -0.02 -0.07 0.04 -0.04 1.89 1.79 1rypM1 ILE 101 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.46 1rypM1 ILE 101 HG13 -0.25 -0.06 -0.56 -0.04 1.21 0.29 1rypM1 ILE 101 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 1rypM1 ILE 101 HD13 -0.14 -0.02 -0.26 -0.04 0.88 0.42 1rypM1 ILE 102 H 0.20 0.51 0.33 -0.55 8.25 8.74 1rypM1 ILE 102 HA 0.01 0.28 1.02 -0.75 4.18 4.74 1rypM1 ILE 102 HB -0.04 0.09 0.08 -0.04 1.89 1.98 1rypM1 ILE 102 HG12 0.29 -0.01 -0.01 -0.04 1.49 1.72 1rypM1 ILE 102 HG13 0.17 -0.05 -0.26 -0.04 1.21 1.03 1rypM1 ILE 102 HG23 -0.23 -0.03 -0.18 -0.04 0.93 0.45 1rypM1 ILE 102 HD13 -0.11 0.00 -0.19 -0.04 0.88 0.54 1rypM1 ALA 103 H 0.05 0.62 0.34 -0.55 8.40 8.86 1rypM1 ALA 103 HA 0.08 0.24 0.93 -0.75 4.34 4.83 1rypM1 ALA 103 HB3 0.04 -0.02 -0.10 -0.04 1.41 1.29 1rypM1 GLY 104 H 0.05 0.63 0.29 -0.55 8.43 8.85 1rypM1 GLY 104 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 1rypM1 GLY 104 HA3 0.06 0.12 0.53 -0.51 4.01 4.20 1rypM1 LEU 105 H 0.04 0.34 0.17 -0.55 8.37 8.38 1rypM1 LEU 105 HA -0.00 0.23 0.76 -0.75 4.35 4.58 1rypM1 LEU 105 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 1rypM1 LEU 105 HB3 0.01 0.01 -0.23 -0.04 1.64 1.38 1rypM1 LEU 105 HG 0.03 -0.09 -0.47 -0.04 1.64 1.07 1rypM1 LEU 105 HD13 0.03 -0.03 -0.28 -0.04 0.93 0.61 1rypM1 LEU 105 HD23 0.00 0.08 -0.43 -0.04 0.89 0.51 1rypM1 ASP 106 H 0.00 0.71 0.09 -0.55 8.40 8.65 1rypM1 ASP 106 HA 0.06 0.01 0.60 -0.75 4.63 4.55 1rypM1 ASP 106 HB2 0.04 -0.14 0.19 -0.04 2.71 2.77 1rypM1 ASP 106 HB3 0.05 0.09 0.04 -0.04 2.70 2.84 1rypM1 GLU 107 H 0.03 0.13 0.15 -0.55 8.60 8.37 1rypM1 GLU 107 HA 0.02 0.20 0.42 -0.75 4.29 4.18 1rypM1 GLU 107 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 1rypM1 GLU 107 HB3 0.02 0.09 0.12 -0.04 1.99 2.17 1rypM1 GLU 107 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 1rypM1 GLU 107 HG3 0.03 -0.17 0.08 -0.04 2.34 2.24 1rypM1 ASP 108 H 0.01 0.01 -0.23 -0.55 8.40 7.64 1rypM1 ASP 108 HA 0.00 0.23 0.72 -0.75 4.63 4.83 1rypM1 ASP 108 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.63 1rypM1 ASP 108 HB3 -0.01 0.07 0.16 -0.04 2.70 2.88 1rypM1 GLY 109 H 0.00 0.32 -0.47 -0.55 8.43 7.74 1rypM1 GLY 109 HA2 0.00 0.06 0.21 -0.51 4.01 3.77 1rypM1 GLY 109 HA3 -0.00 0.10 0.40 -0.51 4.01 4.00 1rypM1 LYS 110 H -0.03 -0.13 -0.34 -0.55 8.42 7.37 1rypM1 LYS 110 HA -0.08 0.41 0.86 -0.75 4.32 4.76 1rypM1 LYS 110 HB2 -0.06 -0.17 0.04 -0.04 1.87 1.64 1rypM1 LYS 110 HB3 -0.12 0.14 0.14 -0.04 1.79 1.92 1rypM1 LYS 110 HG2 -0.04 -0.09 -0.10 -0.04 1.46 1.19 1rypM1 LYS 110 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1rypM1 LYS 110 HD2 -0.08 0.03 0.07 -0.04 1.69 1.67 1rypM1 LYS 110 HD3 -0.05 0.06 -0.21 -0.04 1.68 1.44 1rypM1 LYS 110 HE2 -0.02 0.12 -0.01 -0.04 2.99 3.03 1rypM1 LYS 110 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.86 1rypM1 GLY 111 H -0.19 0.30 -0.07 -0.55 8.43 7.93 1rypM1 GLY 111 HA2 -0.10 0.07 0.36 -0.51 4.01 3.83 1rypM1 GLY 111 HA3 -0.25 0.20 0.32 -0.51 4.01 3.77 1rypM1 ALA 112 H -0.05 0.61 0.32 -0.55 8.40 8.73 1rypM1 ALA 112 HA -0.12 0.21 0.81 -0.75 4.34 4.48 1rypM1 ALA 112 HB3 0.02 -0.03 -0.23 -0.04 1.41 1.14 1rypM1 VAL 113 H -0.20 0.34 0.21 -0.55 8.24 8.04 1rypM1 VAL 113 HA 0.04 0.24 0.92 -0.75 4.13 4.57 1rypM1 VAL 113 HB -0.08 0.25 -0.05 -0.04 2.12 2.19 1rypM1 VAL 113 HG13 -0.00 -0.00 -0.25 -0.04 0.97 0.67 1rypM1 VAL 113 HG23 -0.02 -0.03 -0.39 -0.04 0.95 0.46 1rypM1 TYR 114 H 0.18 0.60 0.32 -0.55 8.29 8.84 1rypM1 TYR 114 HA -0.06 0.27 1.06 -0.75 4.56 5.07 1rypM1 TYR 114 HB2 0.07 -0.04 0.03 -0.04 3.06 3.08 1rypM1 TYR 114 HB3 -0.20 0.05 -0.08 -0.04 2.98 2.71 1rypM1 TYR 114 HD2 0.09 0.02 -0.33 -0.04 7.15 6.89 1rypM1 TYR 114 HE2 0.06 -0.03 -0.21 -0.04 6.85 6.62 1rypM1 SER 115 H -0.07 0.44 0.31 -0.55 8.46 8.59 1rypM1 SER 115 HA 0.21 0.28 1.13 -0.75 4.49 5.35 1rypM1 SER 115 HB2 0.35 0.06 0.06 -0.04 3.95 4.39 1rypM1 SER 115 HB3 0.08 -0.06 -0.12 -0.04 3.93 3.79 1rypM1 PHE 116 H 0.53 0.67 0.34 -0.55 8.34 9.32 1rypM1 PHE 116 HA 0.12 0.41 1.20 -0.75 4.62 5.60 1rypM1 PHE 116 HB2 0.06 -0.12 -0.01 -0.04 3.15 3.05 1rypM1 PHE 116 HB3 0.06 0.00 -0.02 -0.04 3.06 3.06 1rypM1 PHE 116 HD2 0.02 0.14 -0.28 -0.04 7.28 7.11 1rypM1 PHE 116 HE2 -0.28 0.09 -0.21 -0.04 7.38 6.94 1rypM1 PHE 116 HZ -0.30 -0.08 -0.15 -0.04 7.32 6.75 1rypM1 ASP 117 H 0.17 0.40 0.29 -0.55 8.40 8.71 1rypM1 ASP 117 HA -0.07 0.13 0.56 -0.75 4.63 4.49 1rypM1 ASP 117 HB2 0.07 0.04 0.30 -0.04 2.71 3.08 1rypM1 ASP 117 HB3 0.06 -0.30 0.01 -0.04 2.70 2.42 1rypM1 PRO 118 HA 0.06 0.23 0.68 -0.51 4.44 4.89 1rypM1 PRO 118 HB2 0.01 0.01 0.06 -0.04 2.28 2.31 1rypM1 PRO 118 HB3 -0.03 -0.01 0.33 -0.04 2.02 2.28 1rypM1 PRO 118 HG2 -0.05 -0.01 0.13 -0.04 2.03 2.06 1rypM1 PRO 118 HG3 -0.16 0.01 0.09 -0.04 2.03 1.93 1rypM1 PRO 118 HD2 -0.08 0.03 0.29 -0.04 3.68 3.88 1rypM1 PRO 118 HD3 -0.10 0.20 0.18 -0.04 3.65 3.90 1rypM1 VAL 119 H 0.03 -0.01 -0.27 -0.55 8.24 7.44 1rypM1 VAL 119 HA 0.02 0.36 0.93 -0.75 4.13 4.69 1rypM1 VAL 119 HB -0.14 0.03 0.16 -0.04 2.12 2.12 1rypM1 VAL 119 HG13 -0.08 0.02 -0.09 -0.04 0.97 0.79 1rypM1 VAL 119 HG23 0.02 -0.03 -0.03 -0.04 0.95 0.87 1rypM1 GLY 120 H 0.14 0.29 -0.31 -0.55 8.43 8.00 1rypM1 GLY 120 HA2 0.23 0.04 0.25 -0.51 4.01 4.01 1rypM1 GLY 120 HA3 0.21 0.28 0.73 -0.51 4.01 4.72 1rypM1 SER 121 H 0.13 -0.02 -0.02 -0.55 8.46 8.01 1rypM1 SER 121 HA 0.10 0.13 0.65 -0.75 4.49 4.61 1rypM1 SER 121 HB2 0.05 0.04 0.10 -0.04 3.95 4.09 1rypM1 SER 121 HB3 0.04 -0.10 0.16 -0.04 3.93 3.98 1rypM1 TYR 122 H 0.00 0.22 0.25 -0.55 8.29 8.22 1rypM1 TYR 122 HA -0.24 0.36 0.87 -0.75 4.56 4.80 1rypM1 TYR 122 HB2 -0.98 -0.02 -0.01 -0.04 3.06 2.01 1rypM1 TYR 122 HB3 -0.53 0.01 -0.30 -0.04 2.98 2.12 1rypM1 TYR 122 HD2 -0.03 0.06 -0.09 -0.04 7.15 7.04 1rypM1 TYR 122 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.70 1rypM1 GLU 123 H -0.11 0.42 0.31 -0.55 8.60 8.67 1rypM1 GLU 123 HA -0.24 0.08 0.65 -0.75 4.29 4.03 1rypM1 GLU 123 HB2 -0.13 -0.02 -0.28 -0.04 2.09 1.62 1rypM1 GLU 123 HB3 -0.11 0.00 -0.11 -0.04 1.99 1.73 1rypM1 GLU 123 HG2 -0.10 0.00 0.01 -0.04 2.34 2.21 1rypM1 GLU 123 HG3 -0.14 -0.05 0.17 -0.04 2.34 2.29 1rypM1 ARG 124 H -0.16 0.14 0.20 -0.55 8.46 8.08 1rypM1 ARG 124 HA -0.69 0.17 0.96 -0.75 4.34 4.03 1rypM1 ARG 124 HB2 -0.57 -0.06 0.09 -0.04 1.90 1.31 1rypM1 ARG 124 HB3 -0.27 -0.01 0.12 -0.04 1.80 1.59 1rypM1 ARG 124 HG2 -0.36 0.09 -0.07 -0.04 1.67 1.28 1rypM1 ARG 124 HG3 -0.99 0.02 0.07 -0.04 1.67 0.73 1rypM1 ARG 124 HD2 -0.26 -0.08 -0.03 -0.04 3.22 2.81 1rypM1 ARG 124 HD3 -0.19 0.01 -0.02 -0.04 3.22 2.98 1rypM1 GLU 125 H -0.27 0.83 0.37 -0.55 8.60 8.98 1rypM1 GLU 125 HA -0.12 0.17 0.94 -0.75 4.29 4.53 1rypM1 GLU 125 HB2 -0.08 -0.01 -0.22 -0.04 2.09 1.73 1rypM1 GLU 125 HB3 -0.06 -0.04 -0.03 -0.04 1.99 1.81 1rypM1 GLU 125 HG2 -0.07 0.03 -0.09 -0.04 2.34 2.16 1rypM1 GLU 125 HG3 -0.10 -0.03 -0.79 -0.04 2.34 1.37 1rypM1 GLN 126 H -0.07 0.14 0.18 -0.55 8.47 8.17 1rypM1 GLN 126 HA -0.06 0.14 0.55 -0.75 4.36 4.23 1rypM1 GLN 126 HB2 -0.04 0.01 0.15 -0.04 2.15 2.23 1rypM1 GLN 126 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 1rypM1 GLN 126 HG2 0.01 0.01 -0.03 -0.04 2.40 2.36 1rypM1 GLN 126 HG3 0.09 0.01 0.00 -0.04 2.39 2.45 1rypM1 GLN 126 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 1rypM1 GLN 126 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1rypM1 CYS 127 H -0.04 0.20 0.13 -0.55 8.50 8.24 1rypM1 CYS 127 HA -0.02 0.32 0.65 -0.75 4.58 4.79 1rypM1 CYS 127 HB2 -0.01 -0.00 0.06 -0.04 2.97 2.98 1rypM1 CYS 127 HB3 -0.02 0.03 0.02 -0.04 2.97 2.97 1rypM1 ARG 128 H 0.00 0.59 0.24 -0.55 8.46 8.73 1rypM1 ARG 128 HA 0.00 0.06 0.57 -0.75 4.34 4.22 1rypM1 ARG 128 HB2 0.01 0.10 -0.10 -0.04 1.90 1.86 1rypM1 ARG 128 HB3 0.00 -0.04 -0.11 -0.04 1.80 1.61 1rypM1 ARG 128 HG2 0.09 -0.03 -0.13 -0.04 1.67 1.57 1rypM1 ARG 128 HG3 -0.01 -0.03 -0.49 -0.04 1.67 1.10 1rypM1 ARG 128 HD2 0.25 0.03 -0.02 -0.04 3.22 3.45 1rypM1 ARG 128 HD3 0.06 -0.08 0.14 -0.04 3.22 3.30 1rypM1 ALA 129 H 0.01 0.19 0.18 -0.55 8.40 8.23 1rypM1 ALA 129 HA -0.01 0.24 1.04 -0.75 4.34 4.85 1rypM1 ALA 129 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1rypM1 GLY 130 H -0.05 0.80 0.40 -0.55 8.43 9.04 1rypM1 GLY 130 HA2 0.05 0.19 0.89 -0.51 4.01 4.64 1rypM1 GLY 130 HA3 -0.25 0.07 0.28 -0.51 4.01 3.60 1rypM1 GLY 131 H 0.10 0.20 0.16 -0.55 8.43 8.34 1rypM1 GLY 131 HA2 0.02 0.10 0.30 -0.51 4.01 3.91 1rypM1 GLY 131 HA3 -0.02 0.25 0.85 -0.51 4.01 4.59 1rypM1 ALA 132 H -0.06 0.63 0.21 -0.55 8.40 8.64 1rypM1 ALA 132 HA -0.05 0.08 0.36 -0.75 4.34 3.99 1rypM1 ALA 132 HB3 -0.30 -0.01 0.02 -0.04 1.41 1.08 1rypM1 ALA 133 H -0.27 0.15 -0.12 -0.55 8.40 7.61 1rypM1 ALA 133 HA -0.12 0.23 0.68 -0.75 4.34 4.38 1rypM1 ALA 133 HB3 -0.22 0.02 0.04 -0.04 1.41 1.21 1rypM1 ALA 134 H -0.07 0.47 -0.75 -0.55 8.40 7.50 1rypM1 ALA 134 HA -0.06 -0.03 0.18 -0.75 4.34 3.68 1rypM1 ALA 134 HB3 0.01 0.03 -0.16 -0.04 1.41 1.24 1rypM1 SER 135 H -0.01 0.23 -0.26 -0.55 8.46 7.88 1rypM1 SER 135 HA 0.00 0.07 0.35 -0.75 4.49 4.16 1rypM1 SER 135 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1rypM1 SER 135 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1rypM1 LEU 136 H -0.03 0.29 -0.48 -0.55 8.37 7.61 1rypM1 LEU 136 HA -0.00 0.16 0.71 -0.75 4.35 4.47 1rypM1 LEU 136 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 1rypM1 LEU 136 HB3 -0.05 0.01 -0.10 -0.04 1.64 1.46 1rypM1 LEU 136 HG 0.01 0.03 -0.05 -0.04 1.64 1.59 1rypM1 LEU 136 HD13 0.07 -0.04 -0.09 -0.04 0.93 0.83 1rypM1 LEU 136 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1rypM1 ILE 137 H -0.06 0.38 0.00 -0.55 8.25 8.03 1rypM1 ILE 137 HA 0.00 0.13 0.64 -0.75 4.18 4.20 1rypM1 ILE 137 HB -0.09 -0.00 0.09 -0.04 1.89 1.85 1rypM1 ILE 137 HG12 -0.21 0.06 -0.07 -0.04 1.49 1.23 1rypM1 ILE 137 HG13 -0.19 0.06 -0.04 -0.04 1.21 0.99 1rypM1 ILE 137 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.68 1rypM1 ILE 137 HD13 -0.56 -0.02 -0.21 -0.04 0.88 0.05 1rypM1 MET 138 H -0.00 0.66 0.09 -0.55 8.47 8.66 1rypM1 MET 138 HA 0.01 -0.08 0.23 -0.75 4.52 3.93 1rypM1 MET 138 HB2 0.01 0.15 0.10 -0.04 2.15 2.37 1rypM1 MET 138 HB3 0.00 -0.02 -0.07 -0.04 2.03 1.90 1rypM1 MET 138 HG2 0.00 0.04 0.13 -0.04 2.63 2.76 1rypM1 MET 138 HG3 0.01 0.05 0.03 -0.04 2.56 2.61 1rypM1 MET 138 HE3 -0.00 0.03 0.02 -0.04 2.10 2.11 1rypM1 PRO 139 HA 0.02 0.02 0.38 -0.51 4.44 4.35 1rypM1 PRO 139 HB2 0.06 0.08 -0.08 -0.04 2.28 2.30 1rypM1 PRO 139 HB3 0.04 0.02 0.04 -0.04 2.02 2.07 1rypM1 PRO 139 HG2 0.02 0.20 0.04 -0.04 2.03 2.26 1rypM1 PRO 139 HG3 0.02 -0.02 0.03 -0.04 2.03 2.02 1rypM1 PRO 139 HD2 0.04 0.21 -0.69 -0.04 3.68 3.19 1rypM1 PRO 139 HD3 0.02 0.07 -0.10 -0.04 3.65 3.59 1rypM1 PHE 140 H 0.18 0.38 -0.44 -0.55 8.34 7.90 1rypM1 PHE 140 HA -0.01 0.06 0.46 -0.75 4.62 4.38 1rypM1 PHE 140 HB2 -0.02 0.07 0.10 -0.04 3.15 3.25 1rypM1 PHE 140 HB3 -0.03 0.24 0.18 -0.04 3.06 3.40 1rypM1 PHE 140 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 1rypM1 PHE 140 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 1rypM1 PHE 140 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 1rypM1 LEU 141 H 0.03 0.45 -0.09 -0.55 8.37 8.22 1rypM1 LEU 141 HA -0.29 0.01 0.41 -0.75 4.35 3.73 1rypM1 LEU 141 HB2 -0.03 0.14 0.08 -0.04 1.64 1.79 1rypM1 LEU 141 HB3 -0.08 -0.03 -0.10 -0.04 1.64 1.39 1rypM1 LEU 141 HG -0.05 -0.03 -0.10 -0.04 1.64 1.43 1rypM1 LEU 141 HD13 0.00 0.01 -0.15 -0.04 0.93 0.76 1rypM1 LEU 141 HD23 0.02 -0.00 -0.22 -0.04 0.89 0.64 1rypM1 ASP 142 H -0.05 0.57 -0.14 -0.55 8.40 8.23 1rypM1 ASP 142 HA -0.09 -0.02 0.40 -0.75 4.63 4.16 1rypM1 ASP 142 HB2 -0.02 0.20 0.08 -0.04 2.71 2.92 1rypM1 ASP 142 HB3 -0.03 -0.03 -0.05 -0.04 2.70 2.54 1rypM1 ASN 143 H -0.08 0.34 -0.39 -0.55 8.53 7.85 1rypM1 ASN 143 HA -0.01 0.14 0.56 -0.75 4.76 4.69 1rypM1 ASN 143 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 1rypM1 ASN 143 HB3 -0.05 0.08 0.17 -0.04 2.79 2.94 1rypM1 ASN 143 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.89 1rypM1 ASN 143 HD22 0.02 0.29 0.05 -0.04 7.74 8.06 1rypM1 GLN 144 H -0.32 0.58 0.04 -0.55 8.47 8.22 1rypM1 GLN 144 HA 0.02 0.19 0.66 -0.75 4.36 4.47 1rypM1 GLN 144 HB2 -0.71 0.02 0.02 -0.04 2.15 1.45 1rypM1 GLN 144 HB3 -0.26 -0.06 0.02 -0.04 2.02 1.68 1rypM1 GLN 144 HG2 -0.42 0.04 -0.02 -0.04 2.40 1.95 1rypM1 GLN 144 HG3 -0.65 -0.05 -0.03 -0.04 2.39 1.63 1rypM1 GLN 144 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.88 1rypM1 GLN 144 HE22 0.02 -0.01 -0.15 -0.04 7.69 7.52 1rypM1 VAL 145 H -0.28 0.62 0.00 -0.55 8.24 8.03 1rypM1 VAL 145 HA -0.47 0.15 0.93 -0.75 4.13 3.99 1rypM1 VAL 145 HB -0.22 0.12 0.14 -0.04 2.12 2.12 1rypM1 VAL 145 HG13 -0.26 -0.01 -0.14 -0.04 0.97 0.51 1rypM1 VAL 145 HG23 -0.17 -0.04 -0.06 -0.04 0.95 0.63 1rypM1 ASN 146 H -0.25 0.28 0.08 -0.55 8.53 8.10 1rypM1 ASN 146 HA -0.33 0.16 0.64 -0.75 4.76 4.48 1rypM1 ASN 146 HB2 -0.12 0.08 0.15 -0.04 2.88 2.95 1rypM1 ASN 146 HB3 -0.11 -0.01 0.18 -0.04 2.79 2.80 1rypM1 ASN 146 HD21 -0.08 -0.07 -0.03 -0.04 7.03 6.80 1rypM1 ASN 146 HD22 -0.09 -0.00 0.01 -0.04 7.74 7.62 1rypM1 PHE 147 H -0.32 -0.00 -0.71 -0.55 8.34 6.75 1rypM1 PHE 147 HA -0.12 0.43 0.29 -0.75 4.62 4.47 1rypM1 PHE 147 HB2 -0.12 0.06 -0.29 -0.04 3.15 2.77 1rypM1 PHE 147 HB3 -0.12 -0.08 0.11 -0.04 3.06 2.93 1rypM1 PHE 147 HD2 -0.11 0.12 -0.14 -0.04 7.28 7.11 1rypM1 PHE 147 HE2 -0.10 -0.05 0.02 -0.04 7.38 7.21 1rypM1 PHE 147 HZ -0.10 -0.11 -0.03 -0.04 7.32 7.04 1rypM1 LYS 148 H -0.02 0.50 -0.09 -0.55 8.42 8.25 1rypM1 LYS 148 HA -0.05 0.04 0.38 -0.75 4.32 3.93 1rypM1 LYS 148 HB2 -0.02 -0.05 -0.15 -0.04 1.87 1.61 1rypM1 LYS 148 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.68 1rypM1 LYS 148 HG2 -0.05 0.14 -0.03 -0.04 1.46 1.48 1rypM1 LYS 148 HG3 -0.04 -0.11 -0.02 -0.04 1.46 1.25 1rypM1 LYS 148 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.58 1rypM1 LYS 148 HD3 -0.04 0.07 0.01 -0.04 1.68 1.67 1rypM1 LYS 148 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 1rypM1 LYS 148 HE3 -0.05 0.06 0.04 -0.04 2.99 2.99 1rypM1 ASN 149 H -0.07 0.12 0.16 -0.55 8.53 8.19 1rypM1 ASN 149 HA 0.08 -0.02 0.33 -0.75 4.76 4.39 1rypM1 ASN 149 HB2 0.03 0.21 -0.18 -0.04 2.88 2.90 1rypM1 ASN 149 HB3 0.08 -0.04 0.11 -0.04 2.79 2.90 1rypM1 ASN 149 HD21 0.06 -0.01 -0.00 -0.04 7.03 7.04 1rypM1 ASN 149 HD22 0.13 0.02 0.05 -0.04 7.74 7.90 1rypM1 GLN 150 H -0.12 0.39 -0.60 -0.55 8.47 7.59 1rypM1 GLN 150 HA 0.02 0.06 0.79 -0.75 4.36 4.48 1rypM1 GLN 150 HB2 -0.12 0.15 0.07 -0.04 2.15 2.21 1rypM1 GLN 150 HB3 -0.12 -0.04 0.04 -0.04 2.02 1.86 1rypM1 GLN 150 HG2 -0.01 -0.06 -0.06 -0.04 2.40 2.22 1rypM1 GLN 150 HG3 -0.00 0.20 -0.13 -0.04 2.39 2.42 1rypM1 GLN 150 HE21 -0.14 -0.05 -0.01 -0.04 6.97 6.73 1rypM1 GLN 150 HE22 -0.10 -0.01 0.02 -0.04 7.69 7.56 1rypM1 TYR 151 H 0.12 0.17 0.18 -0.55 8.29 8.21 1rypM1 TYR 151 HA -0.03 0.10 0.78 -0.75 4.56 4.65 1rypM1 TYR 151 HB2 -0.02 -0.04 -0.01 -0.04 3.06 2.96 1rypM1 TYR 151 HB3 -0.02 -0.07 0.05 -0.04 2.98 2.90 1rypM1 TYR 151 HD2 -0.01 0.01 -0.48 -0.04 7.15 6.63 1rypM1 TYR 151 HE2 -0.00 0.00 -0.19 -0.04 6.85 6.62 1rypM1 GLU 152 H 0.10 0.61 0.19 -0.55 8.60 8.95 1rypM1 GLU 152 HA -0.01 0.18 0.75 -0.75 4.29 4.45 1rypM1 GLU 152 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 1rypM1 GLU 152 HB3 0.00 0.05 -0.06 -0.04 1.99 1.93 1rypM1 GLU 152 HG2 -0.03 -0.01 -0.19 -0.04 2.34 2.07 1rypM1 GLU 152 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.20 1rypM1 PRO 153 HA 0.01 -0.06 0.38 -0.51 4.44 4.26 1rypM1 PRO 153 HB2 -0.01 0.03 0.15 -0.04 2.28 2.40 1rypM1 PRO 153 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1rypM1 PRO 153 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 1rypM1 PRO 153 HG3 -0.01 0.06 0.13 -0.04 2.03 2.17 1rypM1 PRO 153 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1rypM1 PRO 153 HD3 -0.02 0.32 0.37 -0.04 3.65 4.28 1rypM1 GLY 154 H -0.00 0.07 0.19 -0.55 8.43 8.15 1rypM1 GLY 154 HA2 -0.01 0.00 0.39 -0.51 4.01 3.88 1rypM1 GLY 154 HA3 -0.00 0.23 0.71 -0.51 4.01 4.43 1rypM1 THR 155 H 0.01 0.53 -0.08 -0.55 8.28 8.18 1rypM1 THR 155 HA -0.00 0.24 0.61 -0.75 4.39 4.49 1rypM1 THR 155 HB 0.02 -0.00 0.14 -0.04 4.32 4.43 1rypM1 THR 155 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 1rypM1 ASN 156 H -0.02 0.05 -0.36 -0.55 8.53 7.66 1rypM1 ASN 156 HA -0.05 0.02 0.24 -0.75 4.76 4.22 1rypM1 ASN 156 HB2 -0.02 0.01 -0.20 -0.04 2.88 2.63 1rypM1 ASN 156 HB3 -0.03 0.17 0.10 -0.04 2.79 2.99 1rypM1 ASN 156 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 1rypM1 ASN 156 HD22 -0.03 0.02 0.01 -0.04 7.74 7.71 1rypM1 GLY 157 H -0.07 -0.01 -0.20 -0.55 8.43 7.61 1rypM1 GLY 157 HA2 -0.30 -0.03 0.20 -0.51 4.01 3.37 1rypM1 GLY 157 HA3 -0.40 0.08 0.28 -0.51 4.01 3.45 1rypM1 LYS 158 H -0.01 0.05 -0.35 -0.55 8.42 7.56 1rypM1 LYS 158 HA -0.00 0.21 0.89 -0.75 4.32 4.67 1rypM1 LYS 158 HB2 -0.00 0.15 0.06 -0.04 1.87 2.04 1rypM1 LYS 158 HB3 0.01 -0.08 0.10 -0.04 1.79 1.78 1rypM1 LYS 158 HG2 -0.05 0.29 -0.23 -0.04 1.46 1.43 1rypM1 LYS 158 HG3 -0.02 -0.08 -0.00 -0.04 1.46 1.32 1rypM1 LYS 158 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.60 1rypM1 LYS 158 HD3 -0.03 0.09 0.08 -0.04 1.68 1.77 1rypM1 LYS 158 HE2 -0.03 -0.05 0.00 -0.04 2.99 2.87 1rypM1 LYS 158 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.86 1rypM1 VAL 159 H 0.12 -0.03 0.01 -0.55 8.24 7.78 1rypM1 VAL 159 HA 0.08 0.21 0.92 -0.75 4.13 4.59 1rypM1 VAL 159 HB 0.05 -0.10 0.12 -0.04 2.12 2.14 1rypM1 VAL 159 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 1rypM1 VAL 159 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1rypM1 LYS 160 H 0.04 0.16 0.06 -0.55 8.42 8.13 1rypM1 LYS 160 HA -0.24 0.09 0.52 -0.75 4.32 3.93 1rypM1 LYS 160 HB2 -0.05 -0.05 0.02 -0.04 1.87 1.75 1rypM1 LYS 160 HB3 -0.17 0.18 0.01 -0.04 1.79 1.77 1rypM1 LYS 160 HG2 -0.17 -0.00 -0.08 -0.04 1.46 1.17 1rypM1 LYS 160 HG3 0.02 -0.03 0.00 -0.04 1.46 1.41 1rypM1 LYS 160 HD2 -0.17 0.05 0.00 -0.04 1.69 1.53 1rypM1 LYS 160 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 1rypM1 LYS 160 HE2 -0.05 0.05 -0.02 -0.04 2.99 2.93 1rypM1 LYS 160 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1rypM1 LYS 161 H -0.19 0.34 0.04 -0.55 8.42 8.06 1rypM1 LYS 161 HA -0.09 0.00 0.28 -0.75 4.32 3.76 1rypM1 LYS 161 HB2 -0.19 -0.04 -0.16 -0.04 1.87 1.44 1rypM1 LYS 161 HB3 -0.21 0.10 0.01 -0.04 1.79 1.65 1rypM1 LYS 161 HG2 -0.43 0.12 -0.27 -0.04 1.46 0.84 1rypM1 LYS 161 HG3 -0.28 -0.05 -0.01 -0.04 1.46 1.08 1rypM1 LYS 161 HD2 -0.42 -0.04 -0.04 -0.04 1.69 1.15 1rypM1 LYS 161 HD3 -1.08 0.04 -0.05 -0.04 1.68 0.54 1rypM1 LYS 161 HE2 -1.37 0.04 -0.04 -0.04 2.99 1.58 1rypM1 LYS 161 HE3 -0.44 -0.04 -0.01 -0.04 2.99 2.46 1rypM1 PRO 162 HA 0.02 0.02 0.49 -0.51 4.44 4.46 1rypM1 PRO 162 HB2 0.02 -0.02 -0.08 -0.04 2.28 2.17 1rypM1 PRO 162 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1rypM1 PRO 162 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.05 1rypM1 PRO 162 HG3 -0.02 0.02 0.07 -0.04 2.03 2.05 1rypM1 PRO 162 HD2 -0.08 0.02 0.20 -0.04 3.68 3.79 1rypM1 PRO 162 HD3 -0.03 0.17 0.17 -0.04 3.65 3.92 1rypM1 LEU 163 H 0.05 0.10 0.09 -0.55 8.37 8.07 1rypM1 LEU 163 HA 0.22 0.18 0.35 -0.75 4.35 4.34 1rypM1 LEU 163 HB2 0.03 -0.08 0.17 -0.04 1.64 1.72 1rypM1 LEU 163 HB3 0.00 -0.02 0.18 -0.04 1.64 1.76 1rypM1 LEU 163 HG 0.03 0.10 -0.03 -0.04 1.64 1.70 1rypM1 LEU 163 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 1rypM1 LEU 163 HD23 -0.17 0.02 -0.02 -0.04 0.89 0.67 1rypM1 LYS 164 H 0.23 0.45 0.17 -0.55 8.42 8.71 1rypM1 LYS 164 HA 0.08 -0.01 0.38 -0.75 4.32 4.01 1rypM1 LYS 164 HB2 0.08 -0.02 0.05 -0.04 1.87 1.94 1rypM1 LYS 164 HB3 0.18 0.06 0.09 -0.04 1.79 2.07 1rypM1 LYS 164 HG2 0.08 -0.01 -0.58 -0.04 1.46 0.91 1rypM1 LYS 164 HG3 0.08 -0.05 0.00 -0.04 1.46 1.45 1rypM1 LYS 164 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1rypM1 LYS 164 HD3 0.09 0.03 -0.06 -0.04 1.68 1.70 1rypM1 LYS 164 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.92 1rypM1 LYS 164 HE3 0.08 -0.04 -0.19 -0.04 2.99 2.79 1rypM1 TYR 165 H 0.14 0.08 0.17 -0.55 8.29 8.13 1rypM1 TYR 165 HA -0.03 0.37 1.37 -0.75 4.56 5.52 1rypM1 TYR 165 HB2 -0.02 0.04 0.06 -0.04 3.06 3.10 1rypM1 TYR 165 HB3 0.00 -0.08 0.06 -0.04 2.98 2.92 1rypM1 TYR 165 HD2 -0.03 0.09 0.02 -0.04 7.15 7.19 1rypM1 TYR 165 HE2 -0.10 -0.04 0.01 -0.04 6.85 6.67 1rypM1 LEU 166 H -0.18 0.22 0.15 -0.55 8.37 8.01 1rypM1 LEU 166 HA 0.10 0.04 0.49 -0.75 4.35 4.22 1rypM1 LEU 166 HB2 0.17 -0.02 -0.02 -0.04 1.64 1.72 1rypM1 LEU 166 HB3 0.06 -0.10 0.04 -0.04 1.64 1.60 1rypM1 LEU 166 HG -0.44 0.06 0.15 -0.04 1.64 1.36 1rypM1 LEU 166 HD13 -0.18 0.02 0.00 -0.04 0.93 0.73 1rypM1 LEU 166 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.74 1rypM1 SER 167 H 0.10 0.09 0.18 -0.55 8.46 8.28 1rypM1 SER 167 HA 0.15 0.19 0.62 -0.75 4.49 4.70 1rypM1 SER 167 HB2 -0.03 -0.09 0.15 -0.04 3.95 3.94 1rypM1 SER 167 HB3 0.04 0.18 0.13 -0.04 3.93 4.24 1rypM1 VAL 168 H -0.37 0.22 0.15 -0.55 8.24 7.69 1rypM1 VAL 168 HA -0.88 0.11 0.29 -0.75 4.13 2.89 1rypM1 VAL 168 HB -1.17 0.04 0.09 -0.04 2.12 1.05 1rypM1 VAL 168 HG13 -0.23 0.02 -0.01 -0.04 0.97 0.72 1rypM1 VAL 168 HG23 -0.38 0.02 -0.06 -0.04 0.95 0.49 1rypM1 GLU 169 H -0.12 0.06 -0.21 -0.55 8.60 7.78 1rypM1 GLU 169 HA -0.05 0.10 0.22 -0.75 4.29 3.81 1rypM1 GLU 169 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.02 1rypM1 GLU 169 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.98 1rypM1 GLU 169 HG2 -0.02 0.08 -0.00 -0.04 2.34 2.36 1rypM1 GLU 169 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.27 1rypM1 GLU 170 H 0.00 0.05 -0.29 -0.55 8.60 7.82 1rypM1 GLU 170 HA 0.01 0.12 0.47 -0.75 4.29 4.13 1rypM1 GLU 170 HB2 0.03 -0.10 0.10 -0.04 2.09 2.08 1rypM1 GLU 170 HB3 0.04 0.05 0.03 -0.04 1.99 2.06 1rypM1 GLU 170 HG2 0.03 0.08 -0.00 -0.04 2.34 2.41 1rypM1 GLU 170 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1rypM1 VAL 171 H 0.06 0.49 -0.20 -0.55 8.24 8.04 1rypM1 VAL 171 HA 0.07 0.06 0.32 -0.75 4.13 3.83 1rypM1 VAL 171 HB 0.16 0.06 0.09 -0.04 2.12 2.39 1rypM1 VAL 171 HG13 0.18 -0.01 -0.21 -0.04 0.97 0.90 1rypM1 VAL 171 HG23 0.30 0.02 -0.14 -0.04 0.95 1.09 1rypM1 ILE 172 H 0.01 0.63 -0.14 -0.55 8.25 8.20 1rypM1 ILE 172 HA 0.05 -0.04 0.22 -0.75 4.18 3.66 1rypM1 ILE 172 HB -0.00 0.14 0.05 -0.04 1.89 2.03 1rypM1 ILE 172 HG12 0.05 -0.05 -0.06 -0.04 1.49 1.38 1rypM1 ILE 172 HG13 -0.01 0.11 0.00 -0.04 1.21 1.28 1rypM1 ILE 172 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1rypM1 ILE 172 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1rypM1 LYS 173 H 0.01 0.32 -0.46 -0.55 8.42 7.73 1rypM1 LYS 173 HA -0.03 -0.01 0.32 -0.75 4.32 3.85 1rypM1 LYS 173 HB2 0.02 0.24 0.19 -0.04 1.87 2.28 1rypM1 LYS 173 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.71 1rypM1 LYS 173 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 1rypM1 LYS 173 HG3 -0.01 0.15 0.07 -0.04 1.46 1.63 1rypM1 LYS 173 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1rypM1 LYS 173 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1rypM1 LYS 173 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 1rypM1 LYS 173 HE3 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1rypM1 LEU 174 H 0.05 0.56 -0.09 -0.55 8.37 8.33 1rypM1 LEU 174 HA 0.16 -0.00 0.36 -0.75 4.35 4.12 1rypM1 LEU 174 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1rypM1 LEU 174 HB3 0.03 -0.08 -0.07 -0.04 1.64 1.49 1rypM1 LEU 174 HG 0.01 0.10 0.01 -0.04 1.64 1.72 1rypM1 LEU 174 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.66 1rypM1 LEU 174 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.69 1rypM1 VAL 175 H 0.09 0.60 -0.21 -0.55 8.24 8.17 1rypM1 VAL 175 HA 0.21 -0.01 0.32 -0.75 4.13 3.90 1rypM1 VAL 175 HB 0.09 0.10 0.07 -0.04 2.12 2.34 1rypM1 VAL 175 HG13 0.16 -0.02 -0.23 -0.04 0.97 0.84 1rypM1 VAL 175 HG23 0.13 0.01 -0.15 -0.04 0.95 0.89 1rypM1 ARG 176 H 0.04 0.75 -0.04 -0.55 8.46 8.66 1rypM1 ARG 176 HA 0.05 -0.04 0.27 -0.75 4.34 3.87 1rypM1 ARG 176 HB2 -0.08 0.14 0.13 -0.04 1.90 2.05 1rypM1 ARG 176 HB3 -0.12 -0.04 -0.04 -0.04 1.80 1.57 1rypM1 ARG 176 HG2 -0.26 -0.05 -0.04 -0.04 1.67 1.27 1rypM1 ARG 176 HG3 -0.16 0.06 -0.00 -0.04 1.67 1.52 1rypM1 ARG 176 HD2 -0.98 -0.04 -0.09 -0.04 3.22 2.06 1rypM1 ARG 176 HD3 -0.34 0.02 -0.08 -0.04 3.22 2.78 1rypM1 ASP 177 H 0.07 0.61 -0.21 -0.55 8.40 8.32 1rypM1 ASP 177 HA -0.01 -0.00 0.42 -0.75 4.63 4.29 1rypM1 ASP 177 HB2 0.14 0.10 0.08 -0.04 2.71 3.00 1rypM1 ASP 177 HB3 -0.03 -0.03 -0.04 -0.04 2.70 2.56 1rypM1 SER 178 H 0.14 0.69 -0.14 -0.55 8.46 8.60 1rypM1 SER 178 HA -0.13 0.02 0.41 -0.75 4.49 4.04 1rypM1 SER 178 HB2 0.08 0.15 0.14 -0.04 3.95 4.28 1rypM1 SER 178 HB3 -0.10 -0.13 -0.03 -0.04 3.93 3.62 1rypM1 PHE 179 H 0.23 0.58 -0.26 -0.55 8.34 8.34 1rypM1 PHE 179 HA -0.01 -0.01 0.42 -0.75 4.62 4.26 1rypM1 PHE 179 HB2 -0.01 0.15 0.06 -0.04 3.15 3.30 1rypM1 PHE 179 HB3 -0.01 -0.04 -0.11 -0.04 3.06 2.86 1rypM1 PHE 179 HD2 0.00 0.18 -0.06 -0.04 7.28 7.36 1rypM1 PHE 179 HE2 0.00 -0.03 -0.10 -0.04 7.38 7.21 1rypM1 PHE 179 HZ -0.01 0.00 -0.37 -0.04 7.32 6.91 1rypM1 THR 180 H 0.07 0.66 0.00 -0.55 8.28 8.47 1rypM1 THR 180 HA 0.04 -0.01 0.41 -0.75 4.39 4.07 1rypM1 THR 180 HB -0.01 -0.03 0.04 -0.04 4.32 4.28 1rypM1 THR 180 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 1rypM1 SER 181 H -0.07 0.57 -0.30 -0.55 8.46 8.11 1rypM1 SER 181 HA -0.07 0.04 0.47 -0.75 4.49 4.17 1rypM1 SER 181 HB2 -0.20 0.12 0.14 -0.04 3.95 3.96 1rypM1 SER 181 HB3 -0.16 -0.04 -0.01 -0.04 3.93 3.68 1rypM1 ALA 182 H -0.10 0.55 -0.14 -0.55 8.40 8.16 1rypM1 ALA 182 HA -0.04 -0.01 0.33 -0.75 4.34 3.86 1rypM1 ALA 182 HB3 -0.15 -0.01 0.07 -0.04 1.41 1.27 1rypM1 THR 183 H 0.02 0.63 -0.17 -0.55 8.28 8.21 1rypM1 THR 183 HA 0.07 0.17 0.38 -0.75 4.39 4.25 1rypM1 THR 183 HB 0.04 0.06 0.08 -0.04 4.32 4.46 1rypM1 THR 183 HG23 0.05 -0.00 0.05 -0.04 1.22 1.28 1rypM1 GLU 184 H 0.00 0.37 -0.39 -0.55 8.60 8.03 1rypM1 GLU 184 HA 0.01 -0.01 0.46 -0.75 4.29 4.00 1rypM1 GLU 184 HB2 -0.02 0.22 0.19 -0.04 2.09 2.44 1rypM1 GLU 184 HB3 -0.01 -0.08 0.00 -0.04 1.99 1.86 1rypM1 GLU 184 HG2 -0.01 0.23 0.12 -0.04 2.34 2.64 1rypM1 GLU 184 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.24 1rypM1 ARG 185 H 0.01 0.31 -0.16 -0.55 8.46 8.07 1rypM1 ARG 185 HA 0.00 0.24 1.07 -0.75 4.34 4.90 1rypM1 ARG 185 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1rypM1 ARG 185 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 1rypM1 ARG 185 HG2 -0.01 -0.02 -0.23 -0.04 1.67 1.37 1rypM1 ARG 185 HG3 -0.01 -0.04 -0.04 -0.04 1.67 1.54 1rypM1 ARG 185 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1rypM1 ARG 185 HD3 -0.01 0.15 -0.06 -0.04 3.22 3.26 1rypM1 HIS 186 H 0.09 0.57 -0.02 -0.55 8.41 8.51 1rypM1 HIS 186 HA 0.01 0.12 0.96 -0.75 4.63 4.98 1rypM1 HIS 186 HB2 -0.01 0.02 -0.03 -0.04 3.26 3.19 1rypM1 HIS 186 HB3 0.00 -0.04 0.05 -0.04 3.20 3.17 1rypM1 HIS 186 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.89 1rypM1 HIS 186 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1rypM1 ILE 187 H -0.20 0.14 0.10 -0.55 8.25 7.74 1rypM1 ILE 187 HA 0.06 0.26 0.44 -0.75 4.18 4.19 1rypM1 ILE 187 HB 0.08 0.04 0.06 -0.04 1.89 2.03 1rypM1 ILE 187 HG12 -0.10 -0.08 0.06 -0.04 1.49 1.33 1rypM1 ILE 187 HG13 0.04 0.03 -0.26 -0.04 1.21 0.98 1rypM1 ILE 187 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 1rypM1 ILE 187 HD13 0.10 0.01 -0.03 -0.04 0.88 0.92 1rypM1 GLN 188 H 0.52 -0.02 -0.24 -0.55 8.47 8.18 1rypM1 GLN 188 HA 0.13 0.24 0.62 -0.75 4.36 4.59 1rypM1 GLN 188 HB2 0.29 -0.06 -0.01 -0.04 2.15 2.33 1rypM1 GLN 188 HB3 0.11 -0.14 0.11 -0.04 2.02 2.05 1rypM1 GLN 188 HG2 0.09 0.12 -0.06 -0.04 2.40 2.51 1rypM1 GLN 188 HG3 0.14 -0.03 -0.08 -0.04 2.39 2.38 1rypM1 GLN 188 HE21 0.06 -0.02 -0.00 -0.04 6.97 6.96 1rypM1 GLN 188 HE22 0.02 0.12 -0.02 -0.04 7.69 7.76 1rypM1 VAL 189 H 0.19 0.31 -0.41 -0.55 8.24 7.79 1rypM1 VAL 189 HA 0.09 0.08 0.96 -0.75 4.13 4.50 1rypM1 VAL 189 HB 0.07 0.18 -0.11 -0.04 2.12 2.23 1rypM1 VAL 189 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.96 1rypM1 VAL 189 HG23 -0.11 -0.06 -0.19 -0.04 0.95 0.55 1rypM1 GLY 190 H 0.10 0.18 0.27 -0.55 8.43 8.43 1rypM1 GLY 190 HA2 0.08 -0.07 0.26 -0.51 4.01 3.77 1rypM1 GLY 190 HA3 0.07 0.36 0.58 -0.51 4.01 4.52 1rypM1 ASP 191 H 0.06 0.66 -0.13 -0.55 8.40 8.45 1rypM1 ASP 191 HA 0.07 0.05 0.31 -0.75 4.63 4.31 1rypM1 ASP 191 HB2 0.10 0.10 0.15 -0.04 2.71 3.01 1rypM1 ASP 191 HB3 0.13 0.17 0.11 -0.04 2.70 3.06 1rypM1 GLY 192 H 0.08 0.55 0.24 -0.55 8.43 8.75 1rypM1 GLY 192 HA2 -0.10 0.07 0.61 -0.51 4.01 4.09 1rypM1 GLY 192 HA3 0.16 0.08 0.35 -0.51 4.01 4.09 1rypM1 LEU 193 H -0.40 0.74 0.32 -0.55 8.37 8.48 1rypM1 LEU 193 HA -0.23 0.17 0.89 -0.75 4.35 4.43 1rypM1 LEU 193 HB2 -0.33 -0.01 -0.12 -0.04 1.64 1.14 1rypM1 LEU 193 HB3 -0.19 0.05 0.06 -0.04 1.64 1.53 1rypM1 LEU 193 HG -0.21 -0.02 -0.43 -0.04 1.64 0.94 1rypM1 LEU 193 HD13 -1.31 0.01 -0.20 -0.04 0.93 -0.61 1rypM1 LEU 193 HD23 -0.13 -0.01 -0.19 -0.04 0.89 0.52 1rypM1 GLU 194 H -0.11 0.63 0.31 -0.55 8.60 8.88 1rypM1 GLU 194 HA 0.10 0.27 1.08 -0.75 4.29 4.98 1rypM1 GLU 194 HB2 0.26 -0.02 -0.04 -0.04 2.09 2.25 1rypM1 GLU 194 HB3 0.00 -0.03 0.16 -0.04 1.99 2.09 1rypM1 GLU 194 HG2 0.02 -0.01 -0.08 -0.04 2.34 2.23 1rypM1 GLU 194 HG3 0.14 0.07 0.06 -0.04 2.34 2.58 1rypM1 ILE 195 H 0.01 0.76 0.37 -0.55 8.25 8.84 1rypM1 ILE 195 HA -0.02 0.18 1.11 -0.75 4.18 4.70 1rypM1 ILE 195 HB 0.05 -0.06 0.06 -0.04 1.89 1.90 1rypM1 ILE 195 HG12 -0.04 -0.00 -0.18 -0.04 1.49 1.22 1rypM1 ILE 195 HG13 0.02 0.01 -0.29 -0.04 1.21 0.91 1rypM1 ILE 195 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.70 1rypM1 ILE 195 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 1rypM1 LEU 196 H 0.01 0.79 0.33 -0.55 8.37 8.95 1rypM1 LEU 196 HA 0.02 0.27 1.05 -0.75 4.35 4.93 1rypM1 LEU 196 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 1rypM1 LEU 196 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.56 1rypM1 LEU 196 HG 0.01 0.04 -0.08 -0.04 1.64 1.57 1rypM1 LEU 196 HD13 -0.02 0.02 -0.23 -0.04 0.93 0.66 1rypM1 LEU 196 HD23 0.01 -0.02 -0.29 -0.04 0.89 0.55 1rypM1 ILE 197 H 0.03 0.83 0.33 -0.55 8.25 8.90 1rypM1 ILE 197 HA 0.09 0.22 1.14 -0.75 4.18 4.87 1rypM1 ILE 197 HB 0.03 -0.04 0.10 -0.04 1.89 1.93 1rypM1 ILE 197 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 1rypM1 ILE 197 HG13 0.05 -0.01 -0.37 -0.04 1.21 0.85 1rypM1 ILE 197 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1rypM1 ILE 197 HD13 0.03 0.04 -0.22 -0.04 0.88 0.69 1rypM1 VAL 198 H 0.11 0.75 0.39 -0.55 8.24 8.95 1rypM1 VAL 198 HA 0.06 0.28 1.10 -0.75 4.13 4.82 1rypM1 VAL 198 HB 0.07 -0.05 0.09 -0.04 2.12 2.19 1rypM1 VAL 198 HG13 0.05 0.03 -0.13 -0.04 0.97 0.88 1rypM1 VAL 198 HG23 0.06 0.01 -0.25 -0.04 0.95 0.73 1rypM1 THR 199 H 0.05 0.70 0.40 -0.55 8.28 8.89 1rypM1 THR 199 HA 0.09 0.27 0.85 -0.75 4.39 4.85 1rypM1 THR 199 HB 0.06 -0.08 0.24 -0.04 4.32 4.51 1rypM1 THR 199 HG23 0.10 0.02 -0.09 -0.04 1.22 1.21 1rypM1 LYS 200 H 0.04 0.24 0.21 -0.55 8.42 8.36 1rypM1 LYS 200 HA 0.03 0.11 0.40 -0.75 4.32 4.10 1rypM1 LYS 200 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1rypM1 LYS 200 HB3 0.02 0.06 0.17 -0.04 1.79 2.01 1rypM1 LYS 200 HG2 0.03 -0.07 0.16 -0.04 1.46 1.54 1rypM1 LYS 200 HG3 0.02 0.02 -0.08 -0.04 1.46 1.38 1rypM1 LYS 200 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1rypM1 LYS 200 HD3 0.02 0.04 0.06 -0.04 1.68 1.77 1rypM1 LYS 200 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 1rypM1 LYS 200 HE3 0.02 -0.03 0.05 -0.04 2.99 3.00 1rypM1 ASP 201 H 0.03 -0.02 -0.33 -0.55 8.40 7.53 1rypM1 ASP 201 HA 0.02 0.14 0.50 -0.75 4.63 4.53 1rypM1 ASP 201 HB2 0.02 -0.03 -0.06 -0.04 2.71 2.59 1rypM1 ASP 201 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1rypM1 GLY 202 H 0.03 0.45 -0.24 -0.55 8.43 8.12 1rypM1 GLY 202 HA2 0.03 0.03 0.23 -0.51 4.01 3.78 1rypM1 GLY 202 HA3 0.02 0.19 0.96 -0.51 4.01 4.67 1rypM1 VAL 203 H 0.02 0.23 0.17 -0.55 8.24 8.11 1rypM1 VAL 203 HA 0.04 0.30 1.07 -0.75 4.13 4.78 1rypM1 VAL 203 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 1rypM1 VAL 203 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.70 1rypM1 VAL 203 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 1rypM1 ARG 204 H 0.03 0.71 0.36 -0.55 8.46 9.01 1rypM1 ARG 204 HA 0.01 0.14 0.82 -0.75 4.34 4.56 1rypM1 ARG 204 HB2 0.01 -0.01 -0.07 -0.04 1.90 1.79 1rypM1 ARG 204 HB3 0.01 -0.06 0.05 -0.04 1.80 1.77 1rypM1 ARG 204 HG2 0.00 0.06 -0.05 -0.04 1.67 1.65 1rypM1 ARG 204 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 1rypM1 ARG 204 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.15 1rypM1 ARG 204 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 1rypM1 LYS 205 H 0.00 0.21 0.21 -0.55 8.42 8.28 1rypM1 LYS 205 HA 0.01 0.32 1.23 -0.75 4.32 5.12 1rypM1 LYS 205 HB2 0.00 -0.02 0.11 -0.04 1.87 1.91 1rypM1 LYS 205 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 1rypM1 LYS 205 HG2 0.00 0.03 -0.06 -0.04 1.46 1.40 1rypM1 LYS 205 HG3 0.01 -0.05 -0.40 -0.04 1.46 0.98 1rypM1 LYS 205 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1rypM1 LYS 205 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1rypM1 LYS 205 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1rypM1 LYS 205 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 1rypM1 GLU 206 H 0.00 0.69 0.40 -0.55 8.60 9.14 1rypM1 GLU 206 HA -0.10 0.16 0.86 -0.75 4.29 4.46 1rypM1 GLU 206 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1rypM1 GLU 206 HB3 -0.12 0.02 -0.03 -0.04 1.99 1.82 1rypM1 GLU 206 HG2 -0.04 0.07 0.05 -0.04 2.34 2.38 1rypM1 GLU 206 HG3 0.01 -0.03 -0.28 -0.04 2.34 2.00 1rypM1 PHE 207 H -0.27 0.24 0.18 -0.55 8.34 7.93 1rypM1 PHE 207 HA -0.19 0.30 1.18 -0.75 4.62 5.16 1rypM1 PHE 207 HB2 -0.11 -0.01 -0.07 -0.04 3.15 2.93 1rypM1 PHE 207 HB3 -0.18 -0.02 0.09 -0.04 3.06 2.90 1rypM1 PHE 207 HD2 -0.06 -0.03 -0.12 -0.04 7.28 7.04 1rypM1 PHE 207 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 1rypM1 PHE 207 HZ -0.01 0.06 -0.07 -0.04 7.32 7.26 1rypM1 TYR 208 H -0.70 0.70 0.34 -0.55 8.29 8.08 1rypM1 TYR 208 HA -0.32 0.13 0.95 -0.75 4.56 4.56 1rypM1 TYR 208 HB2 -0.24 -0.04 0.03 -0.04 3.06 2.77 1rypM1 TYR 208 HB3 -0.17 0.09 0.03 -0.04 2.98 2.88 1rypM1 TYR 208 HD2 -0.10 0.01 -0.09 -0.04 7.15 6.93 1rypM1 TYR 208 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.68 1rypM1 GLU 209 H -0.12 0.11 0.16 -0.55 8.60 8.21 1rypM1 GLU 209 HA -0.20 0.14 0.69 -0.75 4.29 4.17 1rypM1 GLU 209 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.09 1rypM1 GLU 209 HB3 0.01 0.14 0.08 -0.04 1.99 2.17 1rypM1 GLU 209 HG2 0.06 -0.03 0.03 -0.04 2.34 2.36 1rypM1 GLU 209 HG3 0.04 -0.03 0.07 -0.04 2.34 2.39 1rypM1 LEU 210 H -0.01 0.58 -0.08 -0.55 8.37 8.32 1rypM1 LEU 210 HA 0.00 0.16 0.63 -0.75 4.35 4.39 1rypM1 LEU 210 HB2 0.03 -0.11 -0.57 -0.04 1.64 0.96 1rypM1 LEU 210 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 1rypM1 LEU 210 HG -0.05 -0.02 -0.55 -0.04 1.64 0.97 1rypM1 LEU 210 HD13 0.10 0.03 -0.25 -0.04 0.93 0.76 1rypM1 LEU 210 HD23 0.04 0.05 -0.19 -0.04 0.89 0.74 1rypM1 LYS 211 H 0.03 0.15 0.09 -0.55 8.42 8.13 1rypM1 LYS 211 HA 0.03 0.05 0.49 -0.75 4.32 4.14 1rypM1 LYS 211 HB2 0.03 0.09 0.12 -0.04 1.87 2.07 1rypM1 LYS 211 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 1rypM1 LYS 211 HG2 0.02 -0.00 0.04 -0.04 1.46 1.47 1rypM1 LYS 211 HG3 0.02 -0.03 0.01 -0.04 1.46 1.41 1rypM1 LYS 211 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1rypM1 LYS 211 HD3 0.01 0.04 -0.01 -0.04 1.68 1.69 1rypM1 LYS 211 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1rypM1 LYS 211 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1rypM1 ARG 212 H 0.03 0.12 0.19 -0.55 8.46 8.25 1rypM1 ARG 212 HA 0.05 0.15 0.81 -0.75 4.34 4.59 1rypM1 ARG 212 HB2 0.04 -0.02 0.13 -0.04 1.90 2.00 1rypM1 ARG 212 HB3 0.04 0.01 0.21 -0.04 1.80 2.03 1rypM1 ARG 212 HG2 0.06 -0.00 0.09 -0.04 1.67 1.77 1rypM1 ARG 212 HG3 0.05 0.10 0.03 -0.04 1.67 1.81 1rypM1 ARG 212 HD2 0.05 0.04 0.07 -0.04 3.22 3.33 1rypM1 ARG 212 HD3 0.04 -0.03 0.07 -0.04 3.22 3.25 1rypM1 ASP 213 H 0.03 0.00 -0.32 -0.55 8.40 7.56 1rypM1 ASP 213 HA 0.03 0.20 0.54 -0.75 4.63 4.64 1rypM1 ASP 213 HB2 0.02 0.05 0.05 -0.04 2.71 2.78 1rypM1 ASP 213 HB3 0.02 -0.05 -0.00 -0.04 2.70 2.62