============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 32 0.840 45.209 43.177 20.742 -99.200 -91.000 PHE 38 1.000 46.619 33.891 18.735 -99.200 -91.000 HIS 61 0.900 19.837 3.199 10.600 -99.200 -91.000 TYR 77 0.840 40.091 15.889 31.665 -99.200 -91.000 HIS 84 0.900 30.052 5.379 30.088 -99.200 -91.000 TYR 101 0.840 31.074 16.360 31.825 -99.200 -91.000 HIS 113 0.900 32.033 7.894 12.358 -99.200 -91.000 PHE 123 1.000 32.220 19.910 9.002 -99.200 -91.000 PHE 132 1.000 39.941 23.035 11.973 -99.200 -91.000 TRP 182 1.040 26.068 17.547 22.430 -99.200 -91.000 TRP6 182 1.020 26.658 16.610 20.329 -99.200 -91.000 TRP 201 1.040 24.180 39.203 28.813 -99.200 -91.000 TRP6 201 1.020 25.907 40.220 27.551 -99.200 -91.000 TYR 212 0.840 55.819 26.625 24.343 -99.200 -91.000 TRP 222 1.040 21.736 32.786 21.880 -99.200 -91.000 TRP6 222 1.020 23.309 31.044 22.085 -99.200 -91.000 HIS 226 0.900 21.021 45.001 23.036 -99.200 -91.000 TYR 234 0.840 41.584 30.467 19.841 -99.200 -91.000 PHE 235 1.000 47.723 35.150 27.561 -99.200 -91.000 HIS 258 0.900 31.449 49.422 28.773 -99.200 -91.000 PHE 260 1.000 28.133 44.554 21.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iypA1 SER 28 HA 0.01 0.06 0.19 -0.75 4.49 4.00 1iypA1 SER 28 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 1iypA1 SER 28 HB3 0.01 0.10 0.08 -0.04 3.93 4.08 1iypA1 VAL 29 H 0.03 0.18 0.12 -0.55 8.24 8.02 1iypA1 VAL 29 HA 0.01 0.15 0.38 -0.75 4.13 3.91 1iypA1 VAL 29 HB 0.05 -0.08 0.14 -0.04 2.12 2.19 1iypA1 VAL 29 HG13 0.04 0.01 -0.18 -0.04 0.97 0.81 1iypA1 VAL 29 HG23 0.06 0.06 0.07 -0.04 0.95 1.10 1iypA1 GLN 30 H 0.05 0.11 -0.09 -0.55 8.47 7.98 1iypA1 GLN 30 HA 0.11 0.08 0.43 -0.75 4.36 4.23 1iypA1 GLN 30 HB2 0.06 -0.01 0.09 -0.04 2.15 2.25 1iypA1 GLN 30 HB3 0.10 0.03 0.00 -0.04 2.02 2.11 1iypA1 GLN 30 HG2 0.07 -0.03 0.09 -0.04 2.40 2.48 1iypA1 GLN 30 HG3 0.06 0.03 0.07 -0.04 2.39 2.52 1iypA1 GLN 30 HE21 0.15 0.40 0.08 -0.04 6.97 7.56 1iypA1 GLN 30 HE22 0.09 -0.07 0.04 -0.04 7.69 7.71 1iypA1 GLN 31 H 0.03 0.14 -0.29 -0.55 8.47 7.81 1iypA1 GLN 31 HA 0.05 0.01 0.44 -0.75 4.36 4.10 1iypA1 GLN 31 HB2 0.01 0.27 0.10 -0.04 2.15 2.49 1iypA1 GLN 31 HB3 0.01 0.00 0.01 -0.04 2.02 2.01 1iypA1 GLN 31 HG2 0.02 -0.01 0.03 -0.04 2.40 2.41 1iypA1 GLN 31 HG3 0.03 -0.11 -0.00 -0.04 2.39 2.26 1iypA1 GLN 31 HE21 0.01 0.01 0.02 -0.04 6.97 6.98 1iypA1 GLN 31 HE22 0.02 -0.07 0.01 -0.04 7.69 7.61 1iypA1 GLN 32 H -0.00 0.46 -0.30 -0.55 8.47 8.08 1iypA1 GLN 32 HA -0.03 0.05 0.48 -0.75 4.36 4.11 1iypA1 GLN 32 HB2 -0.03 0.10 0.17 -0.04 2.15 2.35 1iypA1 GLN 32 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 1iypA1 GLN 32 HG2 -0.04 -0.06 -0.02 -0.04 2.40 2.24 1iypA1 GLN 32 HG3 -0.02 0.33 0.00 -0.04 2.39 2.66 1iypA1 GLN 32 HE21 -0.07 -0.00 -0.12 -0.04 6.97 6.74 1iypA1 GLN 32 HE22 -0.03 -0.01 -0.48 -0.04 7.69 7.13 1iypA1 LEU 33 H -0.06 0.51 -0.05 -0.55 8.37 8.22 1iypA1 LEU 33 HA -0.20 0.06 0.45 -0.75 4.35 3.91 1iypA1 LEU 33 HB2 -0.25 0.07 0.17 -0.04 1.64 1.59 1iypA1 LEU 33 HB3 -0.83 -0.05 -0.01 -0.04 1.64 0.70 1iypA1 LEU 33 HG -0.07 0.19 0.02 -0.04 1.64 1.74 1iypA1 LEU 33 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.73 1iypA1 LEU 33 HD23 -0.14 0.00 -0.03 -0.04 0.89 0.68 1iypA1 GLU 34 H -0.01 0.54 -0.04 -0.55 8.60 8.55 1iypA1 GLU 34 HA 0.11 0.01 0.41 -0.75 4.29 4.08 1iypA1 GLU 34 HB2 0.20 -0.03 0.10 -0.04 2.09 2.31 1iypA1 GLU 34 HB3 0.25 0.07 0.15 -0.04 1.99 2.42 1iypA1 GLU 34 HG2 0.07 0.05 0.11 -0.04 2.34 2.53 1iypA1 GLU 34 HG3 0.05 0.09 -0.31 -0.04 2.34 2.14 1iypA1 ALA 35 H -0.01 0.38 -0.41 -0.55 8.40 7.81 1iypA1 ALA 35 HA 0.01 0.00 0.45 -0.75 4.34 4.05 1iypA1 ALA 35 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1iypA1 LEU 36 H -0.07 0.48 -0.18 -0.55 8.37 8.05 1iypA1 LEU 36 HA -0.05 0.01 0.40 -0.75 4.35 3.95 1iypA1 LEU 36 HB2 -0.09 0.07 0.11 -0.04 1.64 1.70 1iypA1 LEU 36 HB3 -0.13 0.13 0.20 -0.04 1.64 1.80 1iypA1 LEU 36 HG -0.13 -0.03 -0.22 -0.04 1.64 1.22 1iypA1 LEU 36 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.78 1iypA1 LEU 36 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.64 1iypA1 GLU 37 H -0.07 0.64 -0.11 -0.55 8.60 8.52 1iypA1 GLU 37 HA 0.09 -0.03 0.35 -0.75 4.29 3.95 1iypA1 GLU 37 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 1iypA1 GLU 37 HB3 0.11 0.09 0.19 -0.04 1.99 2.34 1iypA1 GLU 37 HG2 0.16 0.08 -0.18 -0.04 2.34 2.37 1iypA1 GLU 37 HG3 0.24 -0.04 0.02 -0.04 2.34 2.52 1iypA1 LYS 38 H 0.05 0.61 -0.12 -0.55 8.42 8.40 1iypA1 LYS 38 HA 0.07 0.00 0.42 -0.75 4.32 4.06 1iypA1 LYS 38 HB2 0.05 0.14 0.20 -0.04 1.87 2.21 1iypA1 LYS 38 HB3 0.03 0.06 0.15 -0.04 1.79 2.00 1iypA1 LYS 38 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 1iypA1 LYS 38 HG3 0.04 -0.03 0.08 -0.04 1.46 1.50 1iypA1 LYS 38 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1iypA1 LYS 38 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1iypA1 LYS 38 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 1iypA1 LYS 38 HE3 0.06 0.13 -0.01 -0.04 2.99 3.12 1iypA1 SER 39 H 0.02 0.52 -0.13 -0.55 8.46 8.32 1iypA1 SER 39 HA 0.02 0.06 0.54 -0.75 4.49 4.36 1iypA1 SER 39 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 1iypA1 SER 39 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 1iypA1 SER 40 H 0.04 0.36 -0.32 -0.55 8.46 7.99 1iypA1 SER 40 HA 0.03 0.01 0.43 -0.75 4.49 4.21 1iypA1 SER 40 HB2 -0.09 -0.11 0.03 -0.04 3.95 3.74 1iypA1 SER 40 HB3 -0.05 0.19 0.09 -0.04 3.93 4.12 1iypA1 GLY 41 H 0.11 0.37 -0.21 -0.55 8.43 8.15 1iypA1 GLY 41 HA2 0.08 0.02 0.31 -0.51 4.01 3.92 1iypA1 GLY 41 HA3 0.10 0.05 0.54 -0.51 4.01 4.19 1iypA1 GLY 42 H 0.28 0.15 -0.14 -0.55 8.43 8.17 1iypA1 GLY 42 HA2 -0.03 0.14 0.91 -0.51 4.01 4.52 1iypA1 GLY 42 HA3 -0.22 0.05 0.29 -0.51 4.01 3.61 1iypA1 ARG 43 H -0.25 0.72 0.35 -0.55 8.46 8.72 1iypA1 ARG 43 HA 0.17 0.11 0.89 -0.75 4.34 4.75 1iypA1 ARG 43 HB2 -0.02 0.00 -0.02 -0.04 1.90 1.82 1iypA1 ARG 43 HB3 -0.03 0.00 0.14 -0.04 1.80 1.88 1iypA1 ARG 43 HG2 0.15 0.01 -0.26 -0.04 1.67 1.52 1iypA1 ARG 43 HG3 0.10 -0.01 0.00 -0.04 1.67 1.73 1iypA1 ARG 43 HD2 -0.18 -0.03 -0.05 -0.04 3.22 2.92 1iypA1 ARG 43 HD3 -0.10 -0.01 -0.04 -0.04 3.22 3.03 1iypA1 LEU 44 H 0.36 0.16 0.14 -0.55 8.37 8.48 1iypA1 LEU 44 HA 0.44 0.29 1.07 -0.75 4.35 5.40 1iypA1 LEU 44 HB2 0.27 -0.00 -0.06 -0.04 1.64 1.81 1iypA1 LEU 44 HB3 0.18 -0.06 0.07 -0.04 1.64 1.80 1iypA1 LEU 44 HG 0.06 -0.03 -0.31 -0.04 1.64 1.31 1iypA1 LEU 44 HD13 0.05 0.05 -0.06 -0.04 0.93 0.93 1iypA1 LEU 44 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.54 1iypA1 GLY 45 H 0.05 0.80 0.36 -0.55 8.43 9.08 1iypA1 GLY 45 HA2 0.21 0.31 0.99 -0.51 4.01 5.00 1iypA1 GLY 45 HA3 -0.48 -0.02 0.31 -0.51 4.01 3.31 1iypA1 VAL 46 H 0.13 0.63 0.30 -0.55 8.24 8.75 1iypA1 VAL 46 HA -0.09 0.40 1.15 -0.75 4.13 4.84 1iypA1 VAL 46 HB 0.09 -0.11 0.02 -0.04 2.12 2.07 1iypA1 VAL 46 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 1iypA1 VAL 46 HG23 -0.02 0.00 -0.22 -0.04 0.95 0.67 1iypA1 ALA 47 H -0.09 0.54 0.26 -0.55 8.40 8.55 1iypA1 ALA 47 HA -0.02 0.17 0.88 -0.75 4.34 4.62 1iypA1 ALA 47 HB3 -0.07 -0.02 -0.16 -0.04 1.41 1.13 1iypA1 LEU 48 H -0.02 0.62 0.33 -0.55 8.37 8.75 1iypA1 LEU 48 HA -0.09 0.39 1.24 -0.75 4.35 5.14 1iypA1 LEU 48 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.50 1iypA1 LEU 48 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.65 1iypA1 LEU 48 HG -0.16 0.08 -0.09 -0.04 1.64 1.42 1iypA1 LEU 48 HD13 -0.18 0.01 -0.19 -0.04 0.93 0.52 1iypA1 LEU 48 HD23 -0.13 -0.02 -0.33 -0.04 0.89 0.38 1iypA1 ILE 49 H -0.11 0.64 0.34 -0.55 8.25 8.56 1iypA1 ILE 49 HA -0.05 0.27 0.99 -0.75 4.18 4.64 1iypA1 ILE 49 HB -0.10 -0.06 0.13 -0.04 1.89 1.83 1iypA1 ILE 49 HG12 -0.04 0.06 -0.14 -0.04 1.49 1.32 1iypA1 ILE 49 HG13 -0.06 -0.09 -0.35 -0.04 1.21 0.68 1iypA1 ILE 49 HG23 -0.06 0.01 -0.29 -0.04 0.93 0.55 1iypA1 ILE 49 HD13 -0.05 0.01 -0.21 -0.04 0.88 0.59 1iypA1 ASN 50 H -0.04 0.81 0.17 -0.55 8.53 8.92 1iypA1 ASN 50 HA -0.18 0.19 0.79 -0.75 4.76 4.81 1iypA1 ASN 50 HB2 0.03 0.09 0.01 -0.04 2.88 2.96 1iypA1 ASN 50 HB3 0.04 -0.09 0.19 -0.04 2.79 2.89 1iypA1 ASN 50 HD21 0.27 0.04 -0.02 -0.04 7.03 7.29 1iypA1 ASN 50 HD22 0.29 0.04 -0.03 -0.04 7.74 8.00 1iypA1 THR 51 H -0.13 0.66 0.23 -0.55 8.28 8.50 1iypA1 THR 51 HA -0.05 0.04 0.42 -0.75 4.39 4.05 1iypA1 THR 51 HB -0.06 0.00 0.10 -0.04 4.32 4.32 1iypA1 THR 51 HG23 -0.12 0.01 -0.07 -0.04 1.22 0.99 1iypA1 ALA 52 H -0.02 0.08 -0.39 -0.55 8.40 7.53 1iypA1 ALA 52 HA 0.01 0.09 0.44 -0.75 4.34 4.12 1iypA1 ALA 52 HB3 0.05 -0.01 0.07 -0.04 1.41 1.49 1iypA1 ASP 53 H 0.01 0.09 -0.13 -0.55 8.40 7.83 1iypA1 ASP 53 HA 0.00 0.23 0.72 -0.75 4.63 4.84 1iypA1 ASP 53 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 1iypA1 ASP 53 HB3 0.02 0.06 -0.10 -0.04 2.70 2.63 1iypA1 ASN 54 H -0.01 0.18 0.03 -0.55 8.53 8.19 1iypA1 ASN 54 HA -0.02 0.07 0.29 -0.75 4.76 4.34 1iypA1 ASN 54 HB2 -0.01 0.14 -0.17 -0.04 2.88 2.80 1iypA1 ASN 54 HB3 -0.01 -0.06 0.18 -0.04 2.79 2.86 1iypA1 ASN 54 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.92 1iypA1 ASN 54 HD22 -0.01 0.00 -0.12 -0.04 7.74 7.57 1iypA1 SER 55 H 0.01 -0.07 -0.39 -0.55 8.46 7.46 1iypA1 SER 55 HA 0.01 0.09 0.51 -0.75 4.49 4.35 1iypA1 SER 55 HB2 0.04 0.02 0.08 -0.04 3.95 4.05 1iypA1 SER 55 HB3 0.03 0.05 0.05 -0.04 3.93 4.01 1iypA1 GLN 56 H 0.02 0.17 0.24 -0.55 8.47 8.35 1iypA1 GLN 56 HA 0.00 0.33 1.11 -0.75 4.36 5.05 1iypA1 GLN 56 HB2 0.01 -0.08 0.01 -0.04 2.15 2.05 1iypA1 GLN 56 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.97 1iypA1 GLN 56 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.24 1iypA1 GLN 56 HG3 -0.01 0.12 -0.42 -0.04 2.39 2.04 1iypA1 GLN 56 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.81 1iypA1 GLN 56 HE22 -0.02 0.04 -0.08 -0.04 7.69 7.59 1iypA1 ILE 57 H 0.01 0.59 0.31 -0.55 8.25 8.61 1iypA1 ILE 57 HA 0.05 0.10 0.83 -0.75 4.18 4.40 1iypA1 ILE 57 HB 0.03 -0.03 0.15 -0.04 1.89 1.99 1iypA1 ILE 57 HG12 0.08 0.01 -0.03 -0.04 1.49 1.51 1iypA1 ILE 57 HG13 0.08 -0.07 -0.40 -0.04 1.21 0.78 1iypA1 ILE 57 HG23 0.06 -0.00 -0.12 -0.04 0.93 0.83 1iypA1 ILE 57 HD13 0.15 0.02 -0.03 -0.04 0.88 0.98 1iypA1 LEU 59 H 0.05 0.22 0.14 -0.55 8.37 8.23 1iypA1 LEU 59 HA 0.05 0.33 1.06 -0.75 4.35 5.03 1iypA1 LEU 59 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 1iypA1 LEU 59 HB3 0.02 -0.13 0.08 -0.04 1.64 1.57 1iypA1 LEU 59 HG 0.01 -0.02 -0.31 -0.04 1.64 1.28 1iypA1 LEU 59 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1iypA1 LEU 59 HD23 0.00 0.05 -0.01 -0.04 0.89 0.88 1iypA1 TYR 60 H 0.12 0.74 0.28 -0.55 8.29 8.88 1iypA1 TYR 60 HA 0.03 0.12 0.75 -0.75 4.56 4.72 1iypA1 TYR 60 HB2 0.02 0.04 -0.10 -0.04 3.06 2.97 1iypA1 TYR 60 HB3 0.02 -0.07 0.15 -0.04 2.98 3.05 1iypA1 TYR 60 HD2 0.06 0.10 -0.05 -0.04 7.15 7.21 1iypA1 TYR 60 HE2 0.07 0.02 0.03 -0.04 6.85 6.93 1iypA1 ARG 61 H -0.23 0.19 0.13 -0.55 8.46 7.99 1iypA1 ARG 61 HA -0.04 0.01 0.37 -0.75 4.34 3.93 1iypA1 ARG 61 HB2 0.24 0.35 0.15 -0.04 1.90 2.60 1iypA1 ARG 61 HB3 0.21 -0.03 0.24 -0.04 1.80 2.17 1iypA1 ARG 61 HG2 -0.13 -0.04 0.08 -0.04 1.67 1.53 1iypA1 ARG 61 HG3 -0.49 -0.05 -0.05 -0.04 1.67 1.04 1iypA1 ARG 61 HD2 0.29 0.28 0.03 -0.04 3.22 3.78 1iypA1 ARG 61 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 1iypA1 ALA 62 H 0.02 0.04 -0.30 -0.55 8.40 7.62 1iypA1 ALA 62 HA 0.06 0.16 0.41 -0.75 4.34 4.21 1iypA1 ALA 62 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1iypA1 ASP 63 H 0.05 0.05 -0.35 -0.55 8.40 7.59 1iypA1 ASP 63 HA 0.05 0.14 0.85 -0.75 4.63 4.93 1iypA1 ASP 63 HB2 0.02 -0.02 0.01 -0.04 2.71 2.67 1iypA1 ASP 63 HB3 0.02 0.06 0.13 -0.04 2.70 2.86 1iypA1 GLU 64 H 0.17 0.36 -0.29 -0.55 8.60 8.29 1iypA1 GLU 64 HA 0.02 0.12 0.77 -0.75 4.29 4.44 1iypA1 GLU 64 HB2 0.22 0.19 0.10 -0.04 2.09 2.56 1iypA1 GLU 64 HB3 -0.14 0.10 -0.02 -0.04 1.99 1.88 1iypA1 GLU 64 HG2 -0.03 0.04 -0.03 -0.04 2.34 2.28 1iypA1 GLU 64 HG3 0.02 -0.19 -0.10 -0.04 2.34 2.02 1iypA1 ARG 65 H -0.05 0.10 0.08 -0.55 8.46 8.04 1iypA1 ARG 65 HA 0.16 0.25 0.50 -0.75 4.34 4.50 1iypA1 ARG 65 HB2 -0.06 -0.02 -0.04 -0.04 1.90 1.74 1iypA1 ARG 65 HB3 -0.00 0.03 -0.09 -0.04 1.80 1.70 1iypA1 ARG 65 HG2 0.03 -0.03 -0.24 -0.04 1.67 1.39 1iypA1 ARG 65 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1iypA1 ARG 65 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.09 1iypA1 ARG 65 HD3 -0.03 0.00 -0.10 -0.04 3.22 3.05 1iypA1 PHE 66 H 0.25 0.51 0.32 -0.55 8.34 8.87 1iypA1 PHE 66 HA -0.05 0.14 0.66 -0.75 4.62 4.62 1iypA1 PHE 66 HB2 0.07 -0.04 -0.14 -0.04 3.15 2.99 1iypA1 PHE 66 HB3 -0.11 0.05 -0.13 -0.04 3.06 2.83 1iypA1 PHE 66 HD2 0.07 0.05 -0.28 -0.04 7.28 7.08 1iypA1 PHE 66 HE2 0.08 0.12 -0.20 -0.04 7.38 7.35 1iypA1 PHE 66 HZ 0.11 0.04 -0.41 -0.04 7.32 7.02 1iypA1 ALA 67 H -0.01 0.16 0.03 -0.55 8.40 8.03 1iypA1 ALA 67 HA -0.07 0.26 0.56 -0.75 4.34 4.35 1iypA1 ALA 67 HB3 -0.06 0.01 0.07 -0.04 1.41 1.38 1iypA1 MET 68 H -0.10 0.61 0.39 -0.55 8.47 8.83 1iypA1 MET 68 HA -0.38 0.07 0.29 -0.75 4.52 3.75 1iypA1 MET 68 HB2 -0.05 0.06 0.03 -0.04 2.15 2.15 1iypA1 MET 68 HB3 0.04 -0.14 -0.18 -0.04 2.03 1.70 1iypA1 MET 68 HG2 0.10 -0.02 -0.20 -0.04 2.63 2.47 1iypA1 MET 68 HG3 -0.05 0.06 -0.19 -0.04 2.56 2.34 1iypA1 MET 68 HE3 -0.55 0.02 -0.23 -0.04 2.10 1.30 1iypA1 CYS 69 H -0.07 0.21 -0.05 -0.55 8.50 8.04 1iypA1 CYS 69 HA -0.02 0.13 0.21 -0.75 4.58 4.14 1iypA1 CYS 69 HB2 -0.06 0.23 -0.16 -0.04 2.97 2.93 1iypA1 CYS 69 HB3 -0.02 -0.22 0.15 -0.04 2.97 2.84 1iypA1 SER 70 H 0.00 0.10 0.22 -0.55 8.46 8.23 1iypA1 SER 70 HA 0.03 0.02 0.31 -0.75 4.49 4.10 1iypA1 SER 70 HB2 0.02 0.10 0.24 -0.04 3.95 4.27 1iypA1 SER 70 HB3 0.03 0.04 0.19 -0.04 3.93 4.16 1iypA1 THR 71 H 0.04 0.41 -0.52 -0.55 8.28 7.66 1iypA1 THR 71 HA 0.10 0.16 0.35 -0.75 4.39 4.25 1iypA1 THR 71 HB 0.19 -0.05 0.01 -0.04 4.32 4.44 1iypA1 THR 71 HG23 0.18 0.04 -0.25 -0.04 1.22 1.15 1iypA1 SER 72 H 0.09 0.45 -0.53 -0.55 8.46 7.91 1iypA1 SER 72 HA 0.29 0.07 0.35 -0.75 4.49 4.45 1iypA1 SER 72 HB2 0.24 -0.06 0.01 -0.04 3.95 4.10 1iypA1 SER 72 HB3 0.09 0.04 -0.03 -0.04 3.93 3.98 1iypA1 LYS 73 H 0.09 0.53 -0.50 -0.55 8.42 7.99 1iypA1 LYS 73 HA 0.08 -0.02 0.36 -0.75 4.32 3.99 1iypA1 LYS 73 HB2 0.05 0.20 0.04 -0.04 1.87 2.12 1iypA1 LYS 73 HB3 0.02 -0.06 -0.05 -0.04 1.79 1.66 1iypA1 LYS 73 HG2 0.05 -0.13 -0.00 -0.04 1.46 1.34 1iypA1 LYS 73 HG3 0.05 0.05 0.08 -0.04 1.46 1.60 1iypA1 LYS 73 HD2 0.04 0.17 0.09 -0.04 1.69 1.95 1iypA1 LYS 73 HD3 0.03 -0.05 0.00 -0.04 1.68 1.61 1iypA1 LYS 73 HE2 0.04 -0.13 -0.03 -0.04 2.99 2.83 1iypA1 LYS 73 HE3 0.04 -0.05 0.02 -0.04 2.99 2.96 1iypA1 VAL 74 H 0.10 0.38 -0.36 -0.55 8.24 7.81 1iypA1 VAL 74 HA 0.10 0.06 0.33 -0.75 4.13 3.86 1iypA1 VAL 74 HB 0.11 0.07 0.01 -0.04 2.12 2.26 1iypA1 VAL 74 HG13 0.11 0.00 -0.14 -0.04 0.97 0.90 1iypA1 VAL 74 HG23 0.10 0.02 0.01 -0.04 0.95 1.04 1iypA1 MET 75 H 0.11 0.27 -0.35 -0.55 8.47 7.96 1iypA1 MET 75 HA 0.10 0.09 0.37 -0.75 4.52 4.34 1iypA1 MET 75 HB2 -0.15 -0.02 0.01 -0.04 2.15 1.95 1iypA1 MET 75 HB3 0.04 0.10 -0.00 -0.04 2.03 2.13 1iypA1 MET 75 HG2 -1.27 -0.02 -0.11 -0.04 2.63 1.20 1iypA1 MET 75 HG3 -0.01 0.01 -0.12 -0.04 2.56 2.40 1iypA1 MET 75 HE3 -0.62 -0.01 -0.07 -0.04 2.10 1.36 1iypA1 ALA 76 H 0.09 0.27 -0.27 -0.55 8.40 7.95 1iypA1 ALA 76 HA 0.03 0.07 0.41 -0.75 4.34 4.09 1iypA1 ALA 76 HB3 0.06 0.02 0.01 -0.04 1.41 1.46 1iypA1 ALA 77 H 0.04 0.63 -0.07 -0.55 8.40 8.46 1iypA1 ALA 77 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1iypA1 ALA 77 HB3 0.08 0.03 0.06 -0.04 1.41 1.53 1iypA1 ALA 78 H 0.08 0.57 -0.24 -0.55 8.40 8.26 1iypA1 ALA 78 HA 0.07 -0.01 0.35 -0.75 4.34 4.00 1iypA1 ALA 78 HB3 0.22 0.03 0.03 -0.04 1.41 1.65 1iypA1 ALA 79 H -0.27 0.36 -0.49 -0.55 8.40 7.46 1iypA1 ALA 79 HA -1.83 0.05 0.41 -0.75 4.34 2.21 1iypA1 ALA 79 HB3 -0.35 0.06 0.08 -0.04 1.41 1.17 1iypA1 VAL 80 H -0.12 0.41 -0.24 -0.55 8.24 7.74 1iypA1 VAL 80 HA -0.04 0.06 0.46 -0.75 4.13 3.86 1iypA1 VAL 80 HB 0.00 0.15 0.13 -0.04 2.12 2.36 1iypA1 VAL 80 HG13 -0.09 -0.03 -0.13 -0.04 0.97 0.68 1iypA1 VAL 80 HG23 -0.03 0.04 0.00 -0.04 0.95 0.92 1iypA1 LEU 81 H -0.03 0.45 -0.20 -0.55 8.37 8.05 1iypA1 LEU 81 HA 0.01 -0.03 0.38 -0.75 4.35 3.95 1iypA1 LEU 81 HB2 0.02 0.17 0.10 -0.04 1.64 1.88 1iypA1 LEU 81 HB3 -0.01 -0.10 -0.02 -0.04 1.64 1.48 1iypA1 LEU 81 HG 0.20 0.19 -0.02 -0.04 1.64 1.96 1iypA1 LEU 81 HD13 0.04 0.02 -0.09 -0.04 0.93 0.86 1iypA1 LEU 81 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 1iypA1 LYS 82 H -0.14 0.52 -0.26 -0.55 8.42 7.98 1iypA1 LYS 82 HA 0.03 -0.02 0.40 -0.75 4.32 3.98 1iypA1 LYS 82 HB2 0.10 0.05 0.10 -0.04 1.87 2.08 1iypA1 LYS 82 HB3 -0.18 0.14 0.13 -0.04 1.79 1.84 1iypA1 LYS 82 HG2 0.27 0.02 -0.01 -0.04 1.46 1.71 1iypA1 LYS 82 HG3 0.07 -0.03 -0.21 -0.04 1.46 1.26 1iypA1 LYS 82 HD2 0.08 -0.02 0.03 -0.04 1.69 1.74 1iypA1 LYS 82 HD3 0.06 -0.11 0.17 -0.04 1.68 1.76 1iypA1 LYS 82 HE2 0.17 -0.03 0.09 -0.04 2.99 3.18 1iypA1 LYS 82 HE3 0.18 0.03 0.05 -0.04 2.99 3.21 1iypA1 GLN 83 H -0.06 0.37 -0.30 -0.55 8.47 7.93 1iypA1 GLN 83 HA 0.01 0.07 0.45 -0.75 4.36 4.14 1iypA1 GLN 83 HB2 0.03 0.13 0.14 -0.04 2.15 2.40 1iypA1 GLN 83 HB3 0.05 -0.08 0.01 -0.04 2.02 1.97 1iypA1 GLN 83 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 1iypA1 GLN 83 HG3 -0.03 0.27 0.11 -0.04 2.39 2.70 1iypA1 GLN 83 HE21 -0.00 0.06 -0.00 -0.04 6.97 6.99 1iypA1 GLN 83 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1iypA1 SER 84 H -0.01 0.49 -0.19 -0.55 8.46 8.21 1iypA1 SER 84 HA 0.01 0.04 0.45 -0.75 4.49 4.23 1iypA1 SER 84 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.92 1iypA1 SER 84 HB3 0.00 -0.00 0.11 -0.04 3.93 4.00 1iypA1 GLU 85 H 0.00 0.40 -0.72 -0.55 8.60 7.73 1iypA1 GLU 85 HA -0.01 -0.03 0.44 -0.75 4.29 3.94 1iypA1 GLU 85 HB2 0.01 0.40 0.14 -0.04 2.09 2.61 1iypA1 GLU 85 HB3 0.01 -0.06 0.08 -0.04 1.99 1.97 1iypA1 GLU 85 HG2 -0.00 -0.15 0.09 -0.04 2.34 2.24 1iypA1 GLU 85 HG3 0.00 0.14 0.08 -0.04 2.34 2.52 1iypA1 SER 86 H 0.00 0.55 -0.33 -0.55 8.46 8.13 1iypA1 SER 86 HA -0.01 0.15 0.87 -0.75 4.49 4.74 1iypA1 SER 86 HB2 0.01 0.11 0.10 -0.04 3.95 4.12 1iypA1 SER 86 HB3 0.00 -0.06 0.19 -0.04 3.93 4.02 1iypA1 ASP 87 H -0.01 0.32 -0.31 -0.55 8.40 7.84 1iypA1 ASP 87 HA -0.06 0.10 0.67 -0.75 4.63 4.58 1iypA1 ASP 87 HB2 0.01 0.19 -0.08 -0.04 2.71 2.80 1iypA1 ASP 87 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1iypA1 LYS 88 H -0.13 0.23 0.05 -0.55 8.42 8.02 1iypA1 LYS 88 HA -0.03 0.16 0.42 -0.75 4.32 4.11 1iypA1 LYS 88 HB2 -0.05 0.02 0.14 -0.04 1.87 1.94 1iypA1 LYS 88 HB3 -0.08 0.05 0.10 -0.04 1.79 1.82 1iypA1 LYS 88 HG2 -0.22 0.04 0.01 -0.04 1.46 1.25 1iypA1 LYS 88 HG3 -0.54 -0.06 -0.10 -0.04 1.46 0.72 1iypA1 LYS 88 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.55 1iypA1 LYS 88 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 1iypA1 LYS 88 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.86 1iypA1 LYS 88 HE3 -0.45 -0.02 -0.08 -0.04 2.99 2.39 1iypA1 HIS 89 H -0.03 -0.01 -0.63 -0.55 8.41 7.20 1iypA1 HIS 89 HA 0.00 0.21 0.78 -0.75 4.63 4.87 1iypA1 HIS 89 HB2 0.01 0.00 0.00 -0.04 3.26 3.24 1iypA1 HIS 89 HB3 0.01 0.02 -0.02 -0.04 3.20 3.17 1iypA1 HIS 89 HD2 0.00 0.09 -0.19 -0.04 6.97 6.83 1iypA1 HIS 89 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1iypA1 LEU 90 H 0.07 0.25 -0.06 -0.55 8.37 8.08 1iypA1 LEU 90 HA 0.06 0.04 0.33 -0.75 4.35 4.02 1iypA1 LEU 90 HB2 0.05 0.04 0.13 -0.04 1.64 1.81 1iypA1 LEU 90 HB3 0.02 -0.02 0.16 -0.04 1.64 1.76 1iypA1 LEU 90 HG -0.08 -0.05 -0.20 -0.04 1.64 1.27 1iypA1 LEU 90 HD13 0.11 0.00 -0.00 -0.04 0.93 1.00 1iypA1 LEU 90 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 1iypA1 LEU 91 H 0.02 0.22 -0.07 -0.55 8.37 7.99 1iypA1 LEU 91 HA 0.02 0.00 0.31 -0.75 4.35 3.92 1iypA1 LEU 91 HB2 0.02 0.07 0.05 -0.04 1.64 1.74 1iypA1 LEU 91 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.58 1iypA1 LEU 91 HG 0.12 -0.06 -0.02 -0.04 1.64 1.64 1iypA1 LEU 91 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 1iypA1 LEU 91 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1iypA1 ASN 92 H 0.04 0.30 -0.37 -0.55 8.53 7.95 1iypA1 ASN 92 HA 0.02 0.05 0.88 -0.75 4.76 4.95 1iypA1 ASN 92 HB2 0.03 0.10 0.06 -0.04 2.88 3.02 1iypA1 ASN 92 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 1iypA1 ASN 92 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 1iypA1 ASN 92 HD22 0.04 0.09 0.01 -0.04 7.74 7.84 1iypA1 GLN 93 H 0.01 0.52 -0.08 -0.55 8.47 8.37 1iypA1 GLN 93 HA -0.00 0.01 0.43 -0.75 4.36 4.04 1iypA1 GLN 93 HB2 0.03 0.03 0.14 -0.04 2.15 2.31 1iypA1 GLN 93 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 1iypA1 GLN 93 HG2 0.01 0.04 0.08 -0.04 2.40 2.49 1iypA1 GLN 93 HG3 0.02 -0.03 0.08 -0.04 2.39 2.41 1iypA1 GLN 93 HE21 0.12 -0.02 -0.03 -0.04 6.97 7.00 1iypA1 GLN 93 HE22 0.05 0.20 -0.04 -0.04 7.69 7.85 1iypA1 ARG 94 H -0.00 0.12 0.18 -0.55 8.46 8.21 1iypA1 ARG 94 HA -0.02 0.24 0.95 -0.75 4.34 4.76 1iypA1 ARG 94 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.88 1iypA1 ARG 94 HB3 -0.02 -0.02 -0.11 -0.04 1.80 1.61 1iypA1 ARG 94 HG2 -0.03 -0.05 -0.20 -0.04 1.67 1.35 1iypA1 ARG 94 HG3 -0.02 0.13 -0.20 -0.04 1.67 1.54 1iypA1 ARG 94 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1iypA1 ARG 94 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.05 1iypA1 VAL 95 H -0.02 0.45 0.26 -0.55 8.24 8.39 1iypA1 VAL 95 HA 0.01 0.14 0.79 -0.75 4.13 4.31 1iypA1 VAL 95 HB 0.01 0.01 0.03 -0.04 2.12 2.12 1iypA1 VAL 95 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 1iypA1 VAL 95 HG23 -0.02 0.11 -0.08 -0.04 0.95 0.93 1iypA1 GLU 96 H 0.00 0.16 0.14 -0.55 8.60 8.35 1iypA1 GLU 96 HA -0.00 0.24 0.97 -0.75 4.29 4.74 1iypA1 GLU 96 HB2 0.00 -0.06 0.10 -0.04 2.09 2.09 1iypA1 GLU 96 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 1iypA1 GLU 96 HG2 -0.00 0.08 -0.14 -0.04 2.34 2.23 1iypA1 GLU 96 HG3 -0.00 -0.09 -0.11 -0.04 2.34 2.11 1iypA1 ILE 97 H 0.01 0.59 0.20 -0.55 8.25 8.50 1iypA1 ILE 97 HA 0.01 0.05 0.79 -0.75 4.18 4.27 1iypA1 ILE 97 HB 0.04 0.38 0.07 -0.04 1.89 2.34 1iypA1 ILE 97 HG12 0.00 0.00 -0.18 -0.04 1.49 1.27 1iypA1 ILE 97 HG13 0.04 -0.01 -0.15 -0.04 1.21 1.05 1iypA1 ILE 97 HG23 0.02 0.04 -0.22 -0.04 0.93 0.72 1iypA1 ILE 97 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.60 1iypA1 LYS 98 H 0.00 0.17 0.13 -0.55 8.42 8.17 1iypA1 LYS 98 HA 0.00 0.16 0.65 -0.75 4.32 4.37 1iypA1 LYS 98 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 1iypA1 LYS 98 HB3 0.00 -0.08 0.18 -0.04 1.79 1.85 1iypA1 LYS 98 HG2 0.00 0.06 -0.05 -0.04 1.46 1.42 1iypA1 LYS 98 HG3 0.00 0.10 -0.05 -0.04 1.46 1.47 1iypA1 LYS 98 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1iypA1 LYS 98 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1iypA1 LYS 98 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1iypA1 LYS 98 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1iypA1 LYS 99 H -0.00 0.20 0.19 -0.55 8.42 8.26 1iypA1 LYS 99 HA -0.01 0.17 0.60 -0.75 4.32 4.32 1iypA1 LYS 99 HB2 -0.01 0.02 0.13 -0.04 1.87 1.98 1iypA1 LYS 99 HB3 -0.00 0.03 0.04 -0.04 1.79 1.81 1iypA1 LYS 99 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1iypA1 LYS 99 HG3 -0.01 0.02 0.09 -0.04 1.46 1.51 1iypA1 LYS 99 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.70 1iypA1 LYS 99 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1iypA1 LYS 99 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1iypA1 LYS 99 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1iypA1 SER 100 H -0.00 0.01 -0.10 -0.55 8.46 7.82 1iypA1 SER 100 HA 0.00 0.21 0.50 -0.75 4.49 4.45 1iypA1 SER 100 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 1iypA1 SER 100 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1iypA1 ASP 101 H 0.00 0.12 -0.66 -0.55 8.40 7.32 1iypA1 ASP 101 HA 0.01 0.16 0.59 -0.75 4.63 4.63 1iypA1 ASP 101 HB2 0.00 0.15 -0.03 -0.04 2.71 2.79 1iypA1 ASP 101 HB3 0.00 -0.05 -0.02 -0.04 2.70 2.60 1iypA1 LEU 102 H -0.00 0.16 -0.31 -0.55 8.37 7.67 1iypA1 LEU 102 HA -0.01 -0.16 0.33 -0.75 4.35 3.75 1iypA1 LEU 102 HB2 -0.01 0.16 0.09 -0.04 1.64 1.84 1iypA1 LEU 102 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 1iypA1 LEU 102 HG -0.01 0.03 0.09 -0.04 1.64 1.71 1iypA1 LEU 102 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1iypA1 LEU 102 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.61 1iypA1 VAL 103 H 0.01 -0.10 -0.01 -0.55 8.24 7.59 1iypA1 VAL 103 HA 0.01 0.32 0.83 -0.75 4.13 4.54 1iypA1 VAL 103 HB 0.03 -0.15 0.19 -0.04 2.12 2.15 1iypA1 VAL 103 HG13 0.02 0.10 -0.10 -0.04 0.97 0.95 1iypA1 VAL 103 HG23 0.04 -0.08 -0.04 -0.04 0.95 0.84 1iypA1 ASN 104 H 0.05 0.10 0.12 -0.55 8.53 8.25 1iypA1 ASN 104 HA 0.05 0.20 0.50 -0.75 4.76 4.75 1iypA1 ASN 104 HB2 0.06 0.07 0.10 -0.04 2.88 3.07 1iypA1 ASN 104 HB3 0.04 0.01 0.12 -0.04 2.79 2.92 1iypA1 ASN 104 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 1iypA1 ASN 104 HD22 0.05 0.06 -0.03 -0.04 7.74 7.78 1iypA1 TYR 105 H 0.12 0.01 -0.09 -0.55 8.29 7.77 1iypA1 TYR 105 HA 0.01 0.19 0.70 -0.75 4.56 4.71 1iypA1 TYR 105 HB2 0.01 0.13 -0.16 -0.04 3.06 3.00 1iypA1 TYR 105 HB3 0.02 -0.08 0.17 -0.04 2.98 3.04 1iypA1 TYR 105 HD2 0.02 0.03 0.08 -0.04 7.15 7.24 1iypA1 TYR 105 HE2 0.05 0.22 -0.00 -0.04 6.85 7.08 1iypA1 ASN 106 H -0.37 0.30 -0.03 -0.55 8.53 7.89 1iypA1 ASN 106 HA -0.18 -0.01 0.62 -0.75 4.76 4.44 1iypA1 ASN 106 HB2 -0.08 -0.06 0.14 -0.04 2.88 2.84 1iypA1 ASN 106 HB3 -0.04 -0.18 0.11 -0.04 2.79 2.64 1iypA1 ASN 106 HD21 -0.05 0.22 -0.14 -0.04 7.03 7.02 1iypA1 ASN 106 HD22 -0.11 -0.00 -0.04 -0.04 7.74 7.55 1iypA1 PRO 107 HA -0.22 0.14 0.44 -0.51 4.44 4.28 1iypA1 PRO 107 HB2 -0.16 0.11 0.04 -0.04 2.28 2.23 1iypA1 PRO 107 HB3 -0.29 0.07 0.12 -0.04 2.02 1.89 1iypA1 PRO 107 HG2 -0.14 -0.02 0.01 -0.04 2.03 1.84 1iypA1 PRO 107 HG3 -0.10 0.23 0.04 -0.04 2.03 2.17 1iypA1 PRO 107 HD2 -0.37 0.00 0.07 -0.04 3.68 3.34 1iypA1 PRO 107 HD3 -1.68 0.16 0.07 -0.04 3.65 2.17 1iypA1 ILE 108 H -0.17 -0.06 -0.26 -0.55 8.25 7.21 1iypA1 ILE 108 HA -0.20 0.32 0.91 -0.75 4.18 4.45 1iypA1 ILE 108 HB -0.10 -0.13 0.04 -0.04 1.89 1.67 1iypA1 ILE 108 HG12 -0.34 -0.08 -0.08 -0.04 1.49 0.94 1iypA1 ILE 108 HG13 -0.46 0.04 -0.02 -0.04 1.21 0.73 1iypA1 ILE 108 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 1iypA1 ILE 108 HD13 -0.76 0.07 -0.12 -0.04 0.88 0.03 1iypA1 ALA 109 H -0.07 -0.07 -0.07 -0.55 8.40 7.65 1iypA1 ALA 109 HA 0.09 0.15 0.27 -0.75 4.34 4.10 1iypA1 ALA 109 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.32 1iypA1 GLU 110 H -0.10 0.26 -0.42 -0.55 8.60 7.80 1iypA1 GLU 110 HA -0.06 0.05 0.38 -0.75 4.29 3.91 1iypA1 GLU 110 HB2 -0.08 0.01 0.01 -0.04 2.09 1.99 1iypA1 GLU 110 HB3 -0.10 0.08 0.07 -0.04 1.99 2.00 1iypA1 GLU 110 HG2 -0.14 -0.06 -0.19 -0.04 2.34 1.90 1iypA1 GLU 110 HG3 -0.12 0.05 -0.18 -0.04 2.34 2.05 1iypA1 LYS 111 H -0.20 0.19 -0.33 -0.55 8.42 7.54 1iypA1 LYS 111 HA -0.20 0.04 0.33 -0.75 4.32 3.74 1iypA1 LYS 111 HB2 -0.58 0.15 0.06 -0.04 1.87 1.45 1iypA1 LYS 111 HB3 -0.40 -0.02 0.14 -0.04 1.79 1.46 1iypA1 LYS 111 HG2 -0.17 -0.03 0.07 -0.04 1.46 1.30 1iypA1 LYS 111 HG3 -0.19 0.03 0.11 -0.04 1.46 1.37 1iypA1 LYS 111 HD2 -0.21 -0.03 0.14 -0.04 1.69 1.54 1iypA1 LYS 111 HD3 -0.18 -0.03 0.06 -0.04 1.68 1.49 1iypA1 LYS 111 HE2 -0.16 0.18 0.13 -0.04 2.99 3.09 1iypA1 LYS 111 HE3 -0.16 -0.05 0.04 -0.04 2.99 2.78 1iypA1 HIS 112 H -0.11 0.23 -1.09 -0.55 8.41 6.89 1iypA1 HIS 112 HA -0.03 0.23 0.86 -0.75 4.63 4.94 1iypA1 HIS 112 HB2 -0.04 -0.01 -0.05 -0.04 3.26 3.12 1iypA1 HIS 112 HB3 -0.03 -0.07 0.05 -0.04 3.20 3.11 1iypA1 HIS 112 HD2 -0.06 -0.05 -0.20 -0.04 6.97 6.61 1iypA1 HIS 112 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.63 1iypA1 VAL 113 H -0.03 0.40 -0.06 -0.55 8.24 8.00 1iypA1 VAL 113 HA 0.01 0.23 0.50 -0.75 4.13 4.12 1iypA1 VAL 113 HB -0.02 0.02 0.12 -0.04 2.12 2.19 1iypA1 VAL 113 HG13 -0.01 -0.04 -0.21 -0.04 0.97 0.67 1iypA1 VAL 113 HG23 -0.02 0.06 0.06 -0.04 0.95 1.00 1iypA1 ASN 114 H 0.01 0.66 0.38 -0.55 8.53 9.03 1iypA1 ASN 114 HA 0.01 -0.07 0.35 -0.75 4.76 4.29 1iypA1 ASN 114 HB2 0.00 0.33 0.41 -0.04 2.88 3.59 1iypA1 ASN 114 HB3 0.00 -0.06 0.20 -0.04 2.79 2.89 1iypA1 ASN 114 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.83 1iypA1 ASN 114 HD22 -0.01 0.13 -0.07 -0.04 7.74 7.74 1iypA1 GLY 115 H 0.03 0.41 -0.30 -0.55 8.43 8.03 1iypA1 GLY 115 HA2 0.02 0.15 0.81 -0.51 4.01 4.48 1iypA1 GLY 115 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 1iypA1 THR 116 H -0.01 0.22 0.22 -0.55 8.28 8.16 1iypA1 THR 116 HA -0.02 0.15 1.09 -0.75 4.39 4.86 1iypA1 THR 116 HB -0.02 -0.03 -0.04 -0.04 4.32 4.18 1iypA1 THR 116 HG23 -0.01 -0.01 -0.29 -0.04 1.22 0.87 1iypA1 MET 117 H -0.05 0.71 0.37 -0.55 8.47 8.96 1iypA1 MET 117 HA -0.16 0.12 0.81 -0.75 4.52 4.54 1iypA1 MET 117 HB2 -0.06 -0.02 -0.01 -0.04 2.15 2.02 1iypA1 MET 117 HB3 -0.10 -0.00 -0.09 -0.04 2.03 1.80 1iypA1 MET 117 HG2 -0.40 0.06 -0.01 -0.04 2.63 2.24 1iypA1 MET 117 HG3 -0.14 0.04 -0.38 -0.04 2.56 2.04 1iypA1 MET 117 HE3 -0.06 -0.02 -0.24 -0.04 2.10 1.73 1iypA1 THR 118 H -0.07 0.08 0.16 -0.55 8.28 7.91 1iypA1 THR 118 HA -0.03 0.52 0.71 -0.75 4.39 4.84 1iypA1 THR 118 HB 0.00 0.20 0.25 -0.04 4.32 4.73 1iypA1 THR 118 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.21 1iypA1 LEU 119 H -0.03 0.51 0.14 -0.55 8.37 8.44 1iypA1 LEU 119 HA -0.06 0.02 0.35 -0.75 4.35 3.91 1iypA1 LEU 119 HB2 -0.05 0.09 0.09 -0.04 1.64 1.73 1iypA1 LEU 119 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.42 1iypA1 LEU 119 HG -0.09 0.07 -0.05 -0.04 1.64 1.53 1iypA1 LEU 119 HD13 -0.39 0.04 -0.09 -0.04 0.93 0.44 1iypA1 LEU 119 HD23 -0.15 -0.01 -0.09 -0.04 0.89 0.59 1iypA1 ALA 120 H 0.05 0.53 -0.06 -0.55 8.40 8.38 1iypA1 ALA 120 HA 0.33 0.07 0.45 -0.75 4.34 4.44 1iypA1 ALA 120 HB3 0.18 0.01 0.06 -0.04 1.41 1.62 1iypA1 GLU 121 H 0.02 0.13 -0.16 -0.55 8.60 8.04 1iypA1 GLU 121 HA 0.01 0.07 0.40 -0.75 4.29 4.02 1iypA1 GLU 121 HB2 -0.06 -0.00 0.16 -0.04 2.09 2.15 1iypA1 GLU 121 HB3 -0.08 0.01 -0.01 -0.04 1.99 1.87 1iypA1 GLU 121 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1iypA1 GLU 121 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1iypA1 LEU 122 H -0.07 0.52 -0.40 -0.55 8.37 7.87 1iypA1 LEU 122 HA -0.09 -0.05 0.46 -0.75 4.35 3.92 1iypA1 LEU 122 HB2 -0.08 0.18 0.07 -0.04 1.64 1.77 1iypA1 LEU 122 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.49 1iypA1 LEU 122 HG -0.06 0.13 -0.21 -0.04 1.64 1.46 1iypA1 LEU 122 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1iypA1 LEU 122 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 1iypA1 GLY 123 H -0.21 0.52 -0.18 -0.55 8.43 8.00 1iypA1 GLY 123 HA2 -0.42 -0.02 0.39 -0.51 4.01 3.46 1iypA1 GLY 123 HA3 -0.87 0.11 0.32 -0.51 4.01 3.05 1iypA1 ALA 124 H -0.53 0.49 -0.21 -0.55 8.40 7.59 1iypA1 ALA 124 HA -1.06 0.07 0.40 -0.75 4.34 2.99 1iypA1 ALA 124 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1iypA1 ALA 125 H -0.15 0.55 -0.13 -0.55 8.40 8.13 1iypA1 ALA 125 HA 0.13 0.05 0.42 -0.75 4.34 4.19 1iypA1 ALA 125 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1iypA1 ALA 126 H -0.13 0.70 -0.14 -0.55 8.40 8.28 1iypA1 ALA 126 HA 0.00 -0.04 0.42 -0.75 4.34 3.98 1iypA1 ALA 126 HB3 -0.09 0.01 -0.02 -0.04 1.41 1.27 1iypA1 LEU 127 H -0.21 0.47 -0.27 -0.55 8.37 7.80 1iypA1 LEU 127 HA -0.02 0.11 0.73 -0.75 4.35 4.42 1iypA1 LEU 127 HB2 -0.20 0.09 0.09 -0.04 1.64 1.58 1iypA1 LEU 127 HB3 0.02 0.04 -0.07 -0.04 1.64 1.59 1iypA1 LEU 127 HG -0.20 0.08 -0.00 -0.04 1.64 1.47 1iypA1 LEU 127 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.96 1iypA1 LEU 127 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 1iypA1 GLN 128 H -0.07 0.69 0.15 -0.55 8.47 8.68 1iypA1 GLN 128 HA -0.09 0.10 0.75 -0.75 4.36 4.37 1iypA1 GLN 128 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.14 1iypA1 GLN 128 HB3 -0.22 0.12 0.11 -0.04 2.02 1.99 1iypA1 GLN 128 HG2 0.04 0.22 -0.12 -0.04 2.40 2.49 1iypA1 GLN 128 HG3 -0.05 -0.04 0.12 -0.04 2.39 2.38 1iypA1 GLN 128 HE21 0.20 -0.04 0.04 -0.04 6.97 7.13 1iypA1 GLN 128 HE22 0.19 0.32 0.16 -0.04 7.69 8.32 1iypA1 TYR 129 H 0.12 0.33 -0.05 -0.55 8.29 8.13 1iypA1 TYR 129 HA 0.07 0.20 0.89 -0.75 4.56 4.96 1iypA1 TYR 129 HB2 0.02 -0.02 0.07 -0.04 3.06 3.09 1iypA1 TYR 129 HB3 0.07 -0.08 0.10 -0.04 2.98 3.03 1iypA1 TYR 129 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.06 1iypA1 TYR 129 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1iypA1 SER 130 H 0.08 0.12 -0.29 -0.55 8.46 7.83 1iypA1 SER 130 HA 0.07 0.46 0.41 -0.75 4.49 4.68 1iypA1 SER 130 HB2 0.05 -0.00 -0.12 -0.04 3.95 3.83 1iypA1 SER 130 HB3 0.07 0.06 0.12 -0.04 3.93 4.15 1iypA1 ASP 131 H 0.12 0.36 -0.19 -0.55 8.40 8.14 1iypA1 ASP 131 HA 0.13 0.10 0.46 -0.75 4.63 4.57 1iypA1 ASP 131 HB2 0.04 0.12 -0.06 -0.04 2.71 2.77 1iypA1 ASP 131 HB3 0.02 -0.02 -0.14 -0.04 2.70 2.52 1iypA1 ASN 132 H 0.17 0.62 0.39 -0.55 8.53 9.16 1iypA1 ASN 132 HA 0.07 0.09 0.50 -0.75 4.76 4.67 1iypA1 ASN 132 HB2 0.10 0.09 0.27 -0.04 2.88 3.30 1iypA1 ASN 132 HB3 0.06 -0.08 0.06 -0.04 2.79 2.79 1iypA1 ASN 132 HD21 0.06 0.09 0.10 -0.04 7.03 7.24 1iypA1 ASN 132 HD22 0.13 -0.14 0.13 -0.04 7.74 7.83 1iypA1 THR 133 H 0.02 0.14 0.01 -0.55 8.28 7.90 1iypA1 THR 133 HA 0.01 0.19 0.45 -0.75 4.39 4.29 1iypA1 THR 133 HB -0.01 -0.13 0.02 -0.04 4.32 4.15 1iypA1 THR 133 HG23 -0.00 0.06 -0.21 -0.04 1.22 1.02 1iypA1 ALA 134 H 0.00 0.02 -0.31 -0.55 8.40 7.56 1iypA1 ALA 134 HA -0.02 0.06 0.31 -0.75 4.34 3.93 1iypA1 ALA 134 HB3 -0.03 0.11 0.06 -0.04 1.41 1.51 1iypA1 MET 135 H 0.01 0.32 -0.27 -0.55 8.47 7.99 1iypA1 MET 135 HA -0.00 0.06 0.40 -0.75 4.52 4.22 1iypA1 MET 135 HB2 0.03 0.06 0.09 -0.04 2.15 2.29 1iypA1 MET 135 HB3 0.03 0.10 0.19 -0.04 2.03 2.31 1iypA1 MET 135 HG2 0.04 -0.01 -0.06 -0.04 2.63 2.56 1iypA1 MET 135 HG3 0.04 -0.04 -0.29 -0.04 2.56 2.22 1iypA1 MET 135 HE3 0.08 0.00 -0.21 -0.04 2.10 1.93 1iypA1 ASN 136 H 0.02 0.50 -0.10 -0.55 8.53 8.40 1iypA1 ASN 136 HA 0.03 -0.06 0.40 -0.75 4.76 4.38 1iypA1 ASN 136 HB2 0.02 0.17 0.20 -0.04 2.88 3.23 1iypA1 ASN 136 HB3 0.02 -0.00 0.05 -0.04 2.79 2.82 1iypA1 ASN 136 HD21 0.03 0.03 0.04 -0.04 7.03 7.08 1iypA1 ASN 136 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1iypA1 LYS 137 H 0.01 0.51 -0.19 -0.55 8.42 8.19 1iypA1 LYS 137 HA 0.03 0.03 0.44 -0.75 4.32 4.06 1iypA1 LYS 137 HB2 -0.01 0.11 0.09 -0.04 1.87 2.02 1iypA1 LYS 137 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 1iypA1 LYS 137 HG2 0.00 0.14 -0.03 -0.04 1.46 1.53 1iypA1 LYS 137 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.30 1iypA1 LYS 137 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1iypA1 LYS 137 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1iypA1 LYS 137 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1iypA1 LYS 137 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1iypA1 LEU 138 H 0.00 0.47 -0.21 -0.55 8.37 8.09 1iypA1 LEU 138 HA 0.02 0.01 0.30 -0.75 4.35 3.94 1iypA1 LEU 138 HB2 0.01 0.14 0.10 -0.04 1.64 1.85 1iypA1 LEU 138 HB3 0.00 -0.01 -0.10 -0.04 1.64 1.50 1iypA1 LEU 138 HG -0.04 0.28 0.01 -0.04 1.64 1.85 1iypA1 LEU 138 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 1iypA1 LEU 138 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1iypA1 ILE 139 H 0.04 0.48 -0.16 -0.55 8.25 8.05 1iypA1 ILE 139 HA 0.05 0.04 0.30 -0.75 4.18 3.82 1iypA1 ILE 139 HB 0.04 0.11 0.10 -0.04 1.89 2.09 1iypA1 ILE 139 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.41 1iypA1 ILE 139 HG13 0.04 0.27 -0.01 -0.04 1.21 1.47 1iypA1 ILE 139 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.66 1iypA1 ILE 139 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.77 1iypA1 ALA 140 H 0.04 0.69 -0.13 -0.55 8.40 8.46 1iypA1 ALA 140 HA 0.02 -0.05 0.39 -0.75 4.34 3.96 1iypA1 ALA 140 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 1iypA1 HIS 141 H 0.13 0.73 -0.03 -0.55 8.41 8.69 1iypA1 HIS 141 HA 0.00 0.01 0.35 -0.75 4.63 4.24 1iypA1 HIS 141 HB2 0.00 -0.06 0.06 -0.04 3.26 3.22 1iypA1 HIS 141 HB3 -0.00 0.08 0.10 -0.04 3.20 3.34 1iypA1 HIS 141 HD2 -0.01 0.06 -0.35 -0.04 6.97 6.63 1iypA1 HIS 141 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 1iypA1 LEU 142 H 0.09 0.37 -0.39 -0.55 8.37 7.89 1iypA1 LEU 142 HA -0.04 0.06 0.48 -0.75 4.35 4.09 1iypA1 LEU 142 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 1iypA1 LEU 142 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 1iypA1 LEU 142 HG 0.14 0.17 0.00 -0.04 1.64 1.91 1iypA1 LEU 142 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 1iypA1 LEU 142 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.71 1iypA1 GLY 143 H -0.01 0.38 -0.31 -0.55 8.43 7.94 1iypA1 GLY 143 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 1iypA1 GLY 143 HA3 -0.02 0.13 0.80 -0.51 4.01 4.41 1iypA1 GLY 144 H 0.02 0.58 0.06 -0.55 8.43 8.55 1iypA1 GLY 144 HA2 0.03 0.00 0.26 -0.51 4.01 3.79 1iypA1 GLY 144 HA3 0.02 0.20 0.82 -0.51 4.01 4.55 1iypA1 PRO 145 HA 0.08 0.01 0.30 -0.51 4.44 4.33 1iypA1 PRO 145 HB2 0.04 0.13 -0.16 -0.04 2.28 2.25 1iypA1 PRO 145 HB3 0.05 -0.06 -0.39 -0.04 2.02 1.58 1iypA1 PRO 145 HG2 0.03 0.07 -0.27 -0.04 2.03 1.82 1iypA1 PRO 145 HG3 0.04 0.03 -0.22 -0.04 2.03 1.83 1iypA1 PRO 145 HD2 0.03 0.18 0.11 -0.04 3.68 3.96 1iypA1 PRO 145 HD3 0.03 0.11 0.09 -0.04 3.65 3.84 1iypA1 ASP 146 H 0.04 0.16 -0.26 -0.55 8.40 7.80 1iypA1 ASP 146 HA 0.07 0.09 0.41 -0.75 4.63 4.44 1iypA1 ASP 146 HB2 0.04 0.03 0.04 -0.04 2.71 2.78 1iypA1 ASP 146 HB3 0.03 0.01 0.08 -0.04 2.70 2.79 1iypA1 LYS 147 H 0.06 0.46 -0.46 -0.55 8.42 7.93 1iypA1 LYS 147 HA 0.07 0.06 0.44 -0.75 4.32 4.13 1iypA1 LYS 147 HB2 0.05 0.08 -0.13 -0.04 1.87 1.83 1iypA1 LYS 147 HB3 0.05 0.01 -0.01 -0.04 1.79 1.80 1iypA1 LYS 147 HG2 0.03 -0.18 -0.17 -0.04 1.46 1.11 1iypA1 LYS 147 HG3 0.02 0.07 -0.26 -0.04 1.46 1.25 1iypA1 LYS 147 HD2 0.01 -0.02 0.02 -0.04 1.69 1.67 1iypA1 LYS 147 HD3 0.01 0.11 0.07 -0.04 1.68 1.83 1iypA1 LYS 147 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1iypA1 LYS 147 HE3 0.05 -0.05 0.03 -0.04 2.99 2.98 1iypA1 VAL 148 H 0.11 0.27 -0.19 -0.55 8.24 7.88 1iypA1 VAL 148 HA 0.15 0.08 0.37 -0.75 4.13 3.99 1iypA1 VAL 148 HB 0.23 0.12 0.08 -0.04 2.12 2.51 1iypA1 VAL 148 HG13 0.20 0.00 -0.23 -0.04 0.97 0.90 1iypA1 VAL 148 HG23 0.10 0.02 -0.06 -0.04 0.95 0.97 1iypA1 THR 149 H 0.19 0.40 -0.26 -0.55 8.28 8.06 1iypA1 THR 149 HA 0.40 -0.00 0.33 -0.75 4.39 4.36 1iypA1 THR 149 HB 0.12 0.20 0.13 -0.04 4.32 4.73 1iypA1 THR 149 HG23 0.14 0.03 -0.04 -0.04 1.22 1.32 1iypA1 ALA 150 H 0.11 0.40 -0.21 -0.55 8.40 8.16 1iypA1 ALA 150 HA 0.06 0.02 0.42 -0.75 4.34 4.08 1iypA1 ALA 150 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 1iypA1 PHE 151 H 0.20 0.46 -0.27 -0.55 8.34 8.18 1iypA1 PHE 151 HA -0.00 0.04 0.42 -0.75 4.62 4.32 1iypA1 PHE 151 HB2 0.00 0.02 0.10 -0.04 3.15 3.23 1iypA1 PHE 151 HB3 -0.03 0.12 0.15 -0.04 3.06 3.26 1iypA1 PHE 151 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.17 1iypA1 PHE 151 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.20 1iypA1 PHE 151 HZ -0.01 0.01 -0.20 -0.04 7.32 7.08 1iypA1 ALA 152 H -0.03 0.49 -0.20 -0.55 8.40 8.11 1iypA1 ALA 152 HA -0.47 -0.01 0.37 -0.75 4.34 3.48 1iypA1 ALA 152 HB3 -0.29 0.02 0.06 -0.04 1.41 1.16 1iypA1 ARG 153 H -0.03 0.47 -0.24 -0.55 8.46 8.11 1iypA1 ARG 153 HA -0.03 0.12 0.37 -0.75 4.34 4.05 1iypA1 ARG 153 HB2 0.01 0.14 0.16 -0.04 1.90 2.17 1iypA1 ARG 153 HB3 0.00 -0.08 -0.00 -0.04 1.80 1.68 1iypA1 ARG 153 HG2 0.06 0.23 0.07 -0.04 1.67 1.98 1iypA1 ARG 153 HG3 0.04 -0.10 -0.05 -0.04 1.67 1.53 1iypA1 ARG 153 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.11 1iypA1 ARG 153 HD3 0.03 0.07 0.01 -0.04 3.22 3.29 1iypA1 SER 154 H -0.09 0.53 -0.17 -0.55 8.46 8.19 1iypA1 SER 154 HA -0.04 -0.00 0.37 -0.75 4.49 4.06 1iypA1 SER 154 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 1iypA1 SER 154 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 1iypA1 LEU 155 H -0.25 0.30 -0.68 -0.55 8.37 7.19 1iypA1 LEU 155 HA -0.15 0.14 0.66 -0.75 4.35 4.24 1iypA1 LEU 155 HB2 -0.30 0.10 0.09 -0.04 1.64 1.50 1iypA1 LEU 155 HB3 -0.19 -0.11 0.09 -0.04 1.64 1.39 1iypA1 LEU 155 HG -1.01 0.28 -0.02 -0.04 1.64 0.84 1iypA1 LEU 155 HD13 -0.38 -0.05 -0.07 -0.04 0.93 0.38 1iypA1 LEU 155 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 1iypA1 GLY 156 H -0.09 0.58 -0.31 -0.55 8.43 8.06 1iypA1 GLY 156 HA2 -0.04 0.03 0.25 -0.51 4.01 3.75 1iypA1 GLY 156 HA3 -0.04 0.10 0.66 -0.51 4.01 4.21 1iypA1 ASP 157 H -0.08 0.50 -0.02 -0.55 8.40 8.25 1iypA1 ASP 157 HA -0.00 0.06 0.73 -0.75 4.63 4.66 1iypA1 ASP 157 HB2 -0.07 0.06 -0.02 -0.04 2.71 2.65 1iypA1 ASP 157 HB3 -0.06 0.09 0.06 -0.04 2.70 2.75 1iypA1 GLU 158 H 0.02 0.22 0.07 -0.55 8.60 8.36 1iypA1 GLU 158 HA 0.03 0.22 0.63 -0.75 4.29 4.43 1iypA1 GLU 158 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 1iypA1 GLU 158 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 1iypA1 GLU 158 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 1iypA1 GLU 158 HG3 0.02 0.00 -0.22 -0.04 2.34 2.10 1iypA1 THR 159 H 0.08 -0.09 -0.29 -0.55 8.28 7.42 1iypA1 THR 159 HA 0.05 0.26 0.83 -0.75 4.39 4.78 1iypA1 THR 159 HB 0.09 -0.12 0.06 -0.04 4.32 4.31 1iypA1 THR 159 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.11 1iypA1 PHE 160 H 0.22 -0.08 -0.04 -0.55 8.34 7.88 1iypA1 PHE 160 HA 0.04 0.13 0.45 -0.75 4.62 4.49 1iypA1 PHE 160 HB2 0.04 -0.07 0.03 -0.04 3.15 3.11 1iypA1 PHE 160 HB3 0.02 0.06 -0.01 -0.04 3.06 3.09 1iypA1 PHE 160 HD2 0.05 0.01 -0.28 -0.04 7.28 7.03 1iypA1 PHE 160 HE2 0.07 -0.06 -0.21 -0.04 7.38 7.14 1iypA1 PHE 160 HZ 0.07 -0.02 -0.13 -0.04 7.32 7.20 1iypA1 ARG 161 H -0.72 0.35 0.18 -0.55 8.46 7.71 1iypA1 ARG 161 HA -0.04 0.06 0.50 -0.75 4.34 4.11 1iypA1 ARG 161 HB2 -0.06 -0.06 -0.01 -0.04 1.90 1.73 1iypA1 ARG 161 HB3 -0.03 0.23 -0.10 -0.04 1.80 1.85 1iypA1 ARG 161 HG2 -0.11 0.20 0.03 -0.04 1.67 1.75 1iypA1 ARG 161 HG3 -0.14 -0.32 0.15 -0.04 1.67 1.31 1iypA1 ARG 161 HD2 -0.03 0.05 -0.08 -0.04 3.22 3.12 1iypA1 ARG 161 HD3 -0.05 0.16 -0.06 -0.04 3.22 3.23 1iypA1 LEU 162 H -0.00 0.26 0.08 -0.55 8.37 8.16 1iypA1 LEU 162 HA -0.16 0.08 0.93 -0.75 4.35 4.45 1iypA1 LEU 162 HB2 0.14 0.02 -0.03 -0.04 1.64 1.73 1iypA1 LEU 162 HB3 0.15 0.11 0.12 -0.04 1.64 1.98 1iypA1 LEU 162 HG 0.05 -0.00 -0.12 -0.04 1.64 1.52 1iypA1 LEU 162 HD13 0.03 -0.01 0.05 -0.04 0.93 0.97 1iypA1 LEU 162 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.95 1iypA1 ASP 163 H -0.05 0.05 0.21 -0.55 8.40 8.07 1iypA1 ASP 163 HA 0.00 0.25 0.92 -0.75 4.63 5.05 1iypA1 ASP 163 HB2 -0.03 -0.04 0.05 -0.04 2.71 2.65 1iypA1 ASP 163 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1iypA1 ARG 164 H -0.01 0.03 0.16 -0.55 8.46 8.10 1iypA1 ARG 164 HA 0.01 0.27 0.95 -0.75 4.34 4.81 1iypA1 ARG 164 HB2 -0.00 -0.02 -0.11 -0.04 1.90 1.73 1iypA1 ARG 164 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 1iypA1 ARG 164 HG2 -0.00 0.04 -0.10 -0.04 1.67 1.57 1iypA1 ARG 164 HG3 -0.00 0.14 -0.62 -0.04 1.67 1.15 1iypA1 ARG 164 HD2 -0.02 0.00 -0.15 -0.04 3.22 3.01 1iypA1 ARG 164 HD3 -0.02 -0.07 -0.14 -0.04 3.22 2.95 1iypA1 THR 165 H 0.01 0.14 0.10 -0.55 8.28 7.98 1iypA1 THR 165 HA 0.03 0.17 0.65 -0.75 4.39 4.48 1iypA1 THR 165 HB 0.02 -0.06 0.21 -0.04 4.32 4.45 1iypA1 THR 165 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 1iypA1 ALA 166 H 0.03 0.18 0.16 -0.55 8.40 8.23 1iypA1 ALA 166 HA 0.02 0.01 0.65 -0.75 4.34 4.27 1iypA1 ALA 166 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 1iypA1 PRO 167 HA 0.02 0.04 0.41 -0.51 4.44 4.41 1iypA1 PRO 167 HB2 0.02 0.10 0.12 -0.04 2.28 2.48 1iypA1 PRO 167 HB3 0.04 -0.03 0.14 -0.04 2.02 2.12 1iypA1 PRO 167 HG2 0.02 0.08 -0.02 -0.04 2.03 2.08 1iypA1 PRO 167 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1iypA1 PRO 167 HD2 0.02 0.16 0.42 -0.04 3.68 4.23 1iypA1 PRO 167 HD3 0.03 0.04 0.05 -0.04 3.65 3.73 1iypA1 THR 168 H 0.01 0.23 -0.13 -0.55 8.28 7.85 1iypA1 THR 168 HA 0.01 0.11 0.37 -0.75 4.39 4.12 1iypA1 THR 168 HB 0.01 0.02 0.07 -0.04 4.32 4.37 1iypA1 THR 168 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1iypA1 LEU 169 H 0.01 0.29 -0.34 -0.55 8.37 7.78 1iypA1 LEU 169 HA -0.01 0.06 0.41 -0.75 4.35 4.05 1iypA1 LEU 169 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.65 1iypA1 LEU 169 HB3 0.01 0.09 -0.19 -0.04 1.64 1.51 1iypA1 LEU 169 HG 0.02 -0.09 -0.23 -0.04 1.64 1.29 1iypA1 LEU 169 HD13 0.01 0.01 -0.40 -0.04 0.93 0.51 1iypA1 LEU 169 HD23 0.03 -0.02 -0.27 -0.04 0.89 0.59 1iypA1 ASN 170 H 0.01 0.40 -0.60 -0.55 8.53 7.79 1iypA1 ASN 170 HA -0.01 0.13 0.84 -0.75 4.76 4.97 1iypA1 ASN 170 HB2 0.01 0.17 0.14 -0.04 2.88 3.16 1iypA1 ASN 170 HB3 0.00 0.00 0.26 -0.04 2.79 3.02 1iypA1 ASN 170 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.92 1iypA1 ASN 170 HD22 0.01 0.26 0.17 -0.04 7.74 8.13 1iypA1 THR 171 H 0.01 0.37 -0.14 -0.55 8.28 7.97 1iypA1 THR 171 HA 0.05 0.06 0.46 -0.75 4.39 4.21 1iypA1 THR 171 HB 0.06 0.01 0.05 -0.04 4.32 4.40 1iypA1 THR 171 HG23 0.02 0.04 0.10 -0.04 1.22 1.34 1iypA1 ALA 172 H -0.01 0.07 -0.29 -0.55 8.40 7.62 1iypA1 ALA 172 HA -0.06 0.03 0.21 -0.75 4.34 3.77 1iypA1 ALA 172 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 1iypA1 ILE 173 H -0.08 -0.04 -0.26 -0.55 8.25 7.31 1iypA1 ILE 173 HA -0.66 0.18 0.47 -0.75 4.18 3.41 1iypA1 ILE 173 HB -0.09 -0.10 0.03 -0.04 1.89 1.69 1iypA1 ILE 173 HG12 0.11 0.05 -0.01 -0.04 1.49 1.60 1iypA1 ILE 173 HG13 0.04 -0.05 -0.18 -0.04 1.21 0.97 1iypA1 ILE 173 HG23 -0.12 0.05 -0.11 -0.04 0.93 0.71 1iypA1 ILE 173 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.82 1iypA1 PRO 174 HA -0.26 0.00 0.38 -0.51 4.44 4.06 1iypA1 PRO 174 HB2 -0.20 -0.02 0.08 -0.04 2.28 2.10 1iypA1 PRO 174 HB3 -0.20 0.02 0.06 -0.04 2.02 1.86 1iypA1 PRO 174 HG2 -0.33 0.07 0.12 -0.04 2.03 1.85 1iypA1 PRO 174 HG3 -0.46 0.15 0.10 -0.04 2.03 1.77 1iypA1 PRO 174 HD2 -0.65 0.02 0.20 -0.04 3.68 3.20 1iypA1 PRO 174 HD3 -2.06 0.23 0.28 -0.04 3.65 2.07 1iypA1 GLY 175 H -0.17 0.15 0.10 -0.55 8.43 7.96 1iypA1 GLY 175 HA2 -0.11 -0.01 0.27 -0.51 4.01 3.65 1iypA1 GLY 175 HA3 -0.10 0.08 0.41 -0.51 4.01 3.89 1iypA1 ASP 176 H -0.13 0.52 -0.48 -0.55 8.40 7.76 1iypA1 ASP 176 HA -0.06 0.07 0.50 -0.75 4.63 4.39 1iypA1 ASP 176 HB2 -0.09 0.03 -0.04 -0.04 2.71 2.57 1iypA1 ASP 176 HB3 -0.09 0.04 0.07 -0.04 2.70 2.68 1iypA1 PRO 177 HA -0.06 0.11 0.35 -0.51 4.44 4.33 1iypA1 PRO 177 HB2 -0.04 0.00 -0.04 -0.04 2.28 2.17 1iypA1 PRO 177 HB3 -0.04 0.06 0.03 -0.04 2.02 2.02 1iypA1 PRO 177 HG2 -0.04 -0.05 -0.01 -0.04 2.03 1.90 1iypA1 PRO 177 HG3 -0.03 0.05 0.04 -0.04 2.03 2.04 1iypA1 PRO 177 HD2 -0.04 0.01 0.21 -0.04 3.68 3.82 1iypA1 PRO 177 HD3 -0.05 0.32 0.25 -0.04 3.65 4.13 1iypA1 ARG 178 H -0.05 0.05 -0.29 -0.55 8.46 7.62 1iypA1 ARG 178 HA -0.05 0.01 0.31 -0.75 4.34 3.86 1iypA1 ARG 178 HB2 -0.04 0.01 -0.01 -0.04 1.90 1.82 1iypA1 ARG 178 HB3 -0.04 -0.08 -0.05 -0.04 1.80 1.60 1iypA1 ARG 178 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.59 1iypA1 ARG 178 HG3 -0.03 0.01 0.00 -0.04 1.67 1.60 1iypA1 ARG 178 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1iypA1 ARG 178 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 1iypA1 ASP 179 H -0.09 0.04 0.15 -0.55 8.40 7.95 1iypA1 ASP 179 HA -0.18 0.33 0.66 -0.75 4.63 4.69 1iypA1 ASP 179 HB2 -0.06 0.18 0.12 -0.04 2.71 2.91 1iypA1 ASP 179 HB3 -0.08 -0.03 0.32 -0.04 2.70 2.86 1iypA1 THR 180 H -0.14 0.24 0.06 -0.55 8.28 7.89 1iypA1 THR 180 HA -0.07 0.11 1.11 -0.75 4.39 4.79 1iypA1 THR 180 HB -0.01 -0.09 -0.01 -0.04 4.32 4.17 1iypA1 THR 180 HG23 -0.06 0.02 -0.55 -0.04 1.22 0.59 1iypA1 THR 181 H 0.07 0.55 0.31 -0.55 8.28 8.66 1iypA1 THR 181 HA 0.06 0.14 0.19 -0.75 4.39 4.02 1iypA1 THR 181 HB 0.07 0.07 -0.18 -0.04 4.32 4.24 1iypA1 THR 181 HG23 0.25 0.03 -0.28 -0.04 1.22 1.18 1iypA1 THR 182 H 0.12 0.02 0.07 -0.55 8.28 7.94 1iypA1 THR 182 HA 0.25 0.52 0.90 -0.75 4.39 5.30 1iypA1 THR 182 HB 0.11 0.29 0.04 -0.04 4.32 4.71 1iypA1 THR 182 HG23 0.09 0.02 -0.47 -0.04 1.22 0.81 1iypA1 PRO 183 HA -0.20 0.06 0.38 -0.51 4.44 4.17 1iypA1 PRO 183 HB2 -0.05 -0.04 -0.06 -0.04 2.28 2.09 1iypA1 PRO 183 HB3 -0.21 0.06 -0.22 -0.04 2.02 1.61 1iypA1 PRO 183 HG2 -0.05 0.12 -0.04 -0.04 2.03 2.01 1iypA1 PRO 183 HG3 -0.31 0.03 -0.08 -0.04 2.03 1.63 1iypA1 PRO 183 HD2 0.14 0.10 0.15 -0.04 3.68 4.02 1iypA1 PRO 183 HD3 0.32 0.47 0.23 -0.04 3.65 4.62 1iypA1 LEU 184 H 0.02 0.59 0.05 -0.55 8.37 8.47 1iypA1 LEU 184 HA -0.02 0.07 0.37 -0.75 4.35 4.01 1iypA1 LEU 184 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1iypA1 LEU 184 HB3 0.02 0.05 0.02 -0.04 1.64 1.69 1iypA1 LEU 184 HG 0.00 -0.01 -0.32 -0.04 1.64 1.27 1iypA1 LEU 184 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.85 1iypA1 LEU 184 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1iypA1 ALA 185 H 0.04 0.12 -0.29 -0.55 8.40 7.71 1iypA1 ALA 185 HA 0.02 0.10 0.38 -0.75 4.34 4.09 1iypA1 ALA 185 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 1iypA1 MET 186 H 0.05 0.58 -0.16 -0.55 8.47 8.40 1iypA1 MET 186 HA 0.07 0.00 0.35 -0.75 4.52 4.19 1iypA1 MET 186 HB2 0.15 -0.01 -0.00 -0.04 2.15 2.25 1iypA1 MET 186 HB3 -0.04 0.11 0.01 -0.04 2.03 2.07 1iypA1 MET 186 HG2 0.17 0.01 -0.11 -0.04 2.63 2.66 1iypA1 MET 186 HG3 0.04 -0.00 -0.13 -0.04 2.56 2.43 1iypA1 MET 186 HE3 0.35 0.02 -0.17 -0.04 2.10 2.26 1iypA1 ALA 187 H -0.04 0.47 -0.33 -0.55 8.40 7.95 1iypA1 ALA 187 HA -0.06 0.02 0.35 -0.75 4.34 3.89 1iypA1 ALA 187 HB3 -0.07 0.03 0.01 -0.04 1.41 1.34 1iypA1 GLN 188 H -0.02 0.62 -0.08 -0.55 8.47 8.44 1iypA1 GLN 188 HA -0.03 0.03 0.37 -0.75 4.36 3.97 1iypA1 GLN 188 HB2 -0.01 0.07 0.15 -0.04 2.15 2.31 1iypA1 GLN 188 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.95 1iypA1 GLN 188 HG2 -0.02 -0.02 0.00 -0.04 2.40 2.32 1iypA1 GLN 188 HG3 -0.02 0.24 0.07 -0.04 2.39 2.64 1iypA1 GLN 188 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1iypA1 GLN 188 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1iypA1 THR 189 H -0.01 0.54 -0.16 -0.55 8.28 8.09 1iypA1 THR 189 HA -0.04 0.08 0.45 -0.75 4.39 4.12 1iypA1 THR 189 HB -0.00 0.04 0.07 -0.04 4.32 4.38 1iypA1 THR 189 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.95 1iypA1 LEU 190 H -0.01 0.63 -0.19 -0.55 8.37 8.25 1iypA1 LEU 190 HA 0.01 -0.01 0.35 -0.75 4.35 3.95 1iypA1 LEU 190 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 1iypA1 LEU 190 HB3 -0.04 0.09 0.05 -0.04 1.64 1.70 1iypA1 LEU 190 HG -0.02 -0.02 -0.18 -0.04 1.64 1.38 1iypA1 LEU 190 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1iypA1 LEU 190 HD23 -0.02 -0.00 -0.21 -0.04 0.89 0.61 1iypA1 LYS 191 H -0.04 0.44 -0.41 -0.55 8.42 7.86 1iypA1 LYS 191 HA -0.07 0.02 0.39 -0.75 4.32 3.91 1iypA1 LYS 191 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 1iypA1 LYS 191 HB3 -0.05 0.21 0.15 -0.04 1.79 2.07 1iypA1 LYS 191 HG2 -0.04 -0.04 -0.34 -0.04 1.46 0.99 1iypA1 LYS 191 HG3 -0.08 -0.03 -0.05 -0.04 1.46 1.26 1iypA1 LYS 191 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.49 1iypA1 LYS 191 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 1iypA1 LYS 191 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.79 1iypA1 LYS 191 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.83 1iypA1 ASN 192 H -0.03 0.50 -0.09 -0.55 8.53 8.36 1iypA1 ASN 192 HA -0.02 -0.05 0.42 -0.75 4.76 4.35 1iypA1 ASN 192 HB2 -0.04 0.12 0.15 -0.04 2.88 3.07 1iypA1 ASN 192 HB3 -0.03 -0.11 0.05 -0.04 2.79 2.66 1iypA1 ASN 192 HD21 -0.03 -0.05 -0.07 -0.04 7.03 6.84 1iypA1 ASN 192 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.56 1iypA1 LEU 193 H -0.00 0.52 -0.28 -0.55 8.37 8.07 1iypA1 LEU 193 HA 0.04 -0.02 0.41 -0.75 4.35 4.02 1iypA1 LEU 193 HB2 0.04 0.09 0.09 -0.04 1.64 1.82 1iypA1 LEU 193 HB3 0.08 -0.05 -0.08 -0.04 1.64 1.55 1iypA1 LEU 193 HG 0.01 0.10 -0.01 -0.04 1.64 1.69 1iypA1 LEU 193 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.75 1iypA1 LEU 193 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 1iypA1 THR 194 H 0.02 0.45 -0.13 -0.55 8.28 8.07 1iypA1 THR 194 HA 0.07 0.18 0.82 -0.75 4.39 4.71 1iypA1 THR 194 HB 0.14 -0.04 0.04 -0.04 4.32 4.42 1iypA1 THR 194 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.16 1iypA1 LEU 195 H 0.00 0.53 0.05 -0.55 8.37 8.40 1iypA1 LEU 195 HA 0.05 0.20 0.93 -0.75 4.35 4.77 1iypA1 LEU 195 HB2 -0.05 0.04 0.03 -0.04 1.64 1.62 1iypA1 LEU 195 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1iypA1 LEU 195 HG -0.05 -0.08 -0.37 -0.04 1.64 1.10 1iypA1 LEU 195 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.57 1iypA1 LEU 195 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 1iypA1 GLY 196 H 0.00 0.17 -0.06 -0.55 8.43 7.99 1iypA1 GLY 196 HA2 -0.00 0.23 0.97 -0.51 4.01 4.70 1iypA1 GLY 196 HA3 -0.01 -0.14 0.40 -0.51 4.01 3.75 1iypA1 LYS 197 H -0.01 0.07 0.16 -0.55 8.42 8.09 1iypA1 LYS 197 HA 0.00 0.11 0.41 -0.75 4.32 4.09 1iypA1 LYS 197 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 1iypA1 LYS 197 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 1iypA1 LYS 197 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 1iypA1 LYS 197 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.43 1iypA1 LYS 197 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1iypA1 LYS 197 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1iypA1 LYS 197 HE2 -0.02 -0.06 0.07 -0.04 2.99 2.95 1iypA1 LYS 197 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 1iypA1 ALA 198 H -0.00 0.21 -0.25 -0.55 8.40 7.82 1iypA1 ALA 198 HA -0.00 0.03 0.24 -0.75 4.34 3.85 1iypA1 ALA 198 HB3 0.01 -0.00 -0.18 -0.04 1.41 1.20 1iypA1 LEU 199 H 0.03 0.28 -0.11 -0.55 8.37 8.03 1iypA1 LEU 199 HA 0.05 0.18 0.98 -0.75 4.35 4.80 1iypA1 LEU 199 HB2 0.03 0.10 -0.01 -0.04 1.64 1.72 1iypA1 LEU 199 HB3 0.03 -0.14 -0.03 -0.04 1.64 1.46 1iypA1 LEU 199 HG 0.11 -0.06 -0.35 -0.04 1.64 1.29 1iypA1 LEU 199 HD13 0.07 0.03 -0.12 -0.04 0.93 0.87 1iypA1 LEU 199 HD23 0.11 0.03 -0.11 -0.04 0.89 0.88 1iypA1 ALA 200 H 0.02 0.10 0.14 -0.55 8.40 8.11 1iypA1 ALA 200 HA 0.00 0.15 0.44 -0.75 4.34 4.18 1iypA1 ALA 200 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.49 1iypA1 GLU 201 H -0.01 0.17 0.16 -0.55 8.60 8.37 1iypA1 GLU 201 HA -0.01 0.19 0.27 -0.75 4.29 3.99 1iypA1 GLU 201 HB2 -0.01 0.07 0.14 -0.04 2.09 2.26 1iypA1 GLU 201 HB3 -0.02 -0.06 0.13 -0.04 1.99 1.99 1iypA1 GLU 201 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.29 1iypA1 GLU 201 HG3 -0.02 -0.02 -0.22 -0.04 2.34 2.03 1iypA1 THR 202 H -0.03 0.09 -0.13 -0.55 8.28 7.67 1iypA1 THR 202 HA -0.06 0.11 0.40 -0.75 4.39 4.09 1iypA1 THR 202 HB -0.04 -0.01 0.04 -0.04 4.32 4.26 1iypA1 THR 202 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.04 1iypA1 GLN 203 H -0.04 0.12 -0.22 -0.55 8.47 7.78 1iypA1 GLN 203 HA -0.11 0.03 0.40 -0.75 4.36 3.93 1iypA1 GLN 203 HB2 -0.02 0.05 0.06 -0.04 2.15 2.21 1iypA1 GLN 203 HB3 -0.02 -0.00 -0.09 -0.04 2.02 1.86 1iypA1 GLN 203 HG2 -0.01 0.22 -0.06 -0.04 2.40 2.51 1iypA1 GLN 203 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.26 1iypA1 GLN 203 HE21 -0.03 0.01 -0.09 -0.04 6.97 6.82 1iypA1 GLN 203 HE22 -0.03 0.02 -0.15 -0.04 7.69 7.49 1iypA1 ARG 204 H -0.02 0.68 -0.18 -0.55 8.46 8.38 1iypA1 ARG 204 HA 0.01 0.06 0.40 -0.75 4.34 4.05 1iypA1 ARG 204 HB2 0.01 0.04 -0.11 -0.04 1.90 1.80 1iypA1 ARG 204 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.78 1iypA1 ARG 204 HG2 0.03 -0.04 -0.21 -0.04 1.67 1.41 1iypA1 ARG 204 HG3 0.04 0.10 0.02 -0.04 1.67 1.79 1iypA1 ARG 204 HD2 0.02 0.08 -0.18 -0.04 3.22 3.10 1iypA1 ARG 204 HD3 0.01 -0.03 -0.16 -0.04 3.22 3.00 1iypA1 ALA 205 H -0.05 0.48 -0.29 -0.55 8.40 7.99 1iypA1 ALA 205 HA -0.05 0.05 0.41 -0.75 4.34 4.00 1iypA1 ALA 205 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 1iypA1 GLN 206 H -0.18 0.37 -0.30 -0.55 8.47 7.81 1iypA1 GLN 206 HA -0.42 0.01 0.47 -0.75 4.36 3.67 1iypA1 GLN 206 HB2 -0.34 0.03 0.11 -0.04 2.15 1.91 1iypA1 GLN 206 HB3 -0.38 0.15 0.21 -0.04 2.02 1.96 1iypA1 GLN 206 HG2 -0.73 -0.06 -0.03 -0.04 2.40 1.54 1iypA1 GLN 206 HG3 -1.86 -0.01 -0.23 -0.04 2.39 0.25 1iypA1 GLN 206 HE21 -0.23 -0.01 -0.03 -0.04 6.97 6.67 1iypA1 GLN 206 HE22 -0.29 -0.02 -0.03 -0.04 7.69 7.32 1iypA1 LEU 207 H -0.17 0.67 -0.04 -0.55 8.37 8.28 1iypA1 LEU 207 HA 0.13 -0.05 0.35 -0.75 4.35 4.02 1iypA1 LEU 207 HB2 0.06 -0.03 0.05 -0.04 1.64 1.68 1iypA1 LEU 207 HB3 0.04 0.23 0.13 -0.04 1.64 2.00 1iypA1 LEU 207 HG 0.14 -0.01 -0.25 -0.04 1.64 1.48 1iypA1 LEU 207 HD13 0.26 -0.04 -0.03 -0.04 0.93 1.08 1iypA1 LEU 207 HD23 0.11 0.02 -0.15 -0.04 0.89 0.82 1iypA1 VAL 208 H -0.00 0.60 -0.16 -0.55 8.24 8.12 1iypA1 VAL 208 HA 0.15 -0.04 0.35 -0.75 4.13 3.84 1iypA1 VAL 208 HB -0.01 0.10 0.14 -0.04 2.12 2.31 1iypA1 VAL 208 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1iypA1 VAL 208 HG23 0.17 0.05 0.08 -0.04 0.95 1.21 1iypA1 THR 209 H -0.11 0.49 -0.26 -0.55 8.28 7.85 1iypA1 THR 209 HA -0.04 0.01 0.41 -0.75 4.39 4.01 1iypA1 THR 209 HB -0.26 0.10 0.18 -0.04 4.32 4.30 1iypA1 THR 209 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.03 1iypA1 TRP 210 H 0.03 0.53 -0.18 -0.55 7.97 7.80 1iypA1 TRP 210 HA 0.02 -0.01 0.40 -0.75 4.62 4.28 1iypA1 TRP 210 HB2 0.03 0.17 0.17 -0.04 3.23 3.55 1iypA1 TRP 210 HB3 0.03 -0.08 -0.05 -0.04 3.23 3.09 1iypA1 TRP 210 HD1 0.03 0.02 -0.05 -0.04 7.22 7.18 1iypA1 TRP 210 HE1 0.02 -0.04 -0.05 -0.04 10.20 10.08 1iypA1 TRP 210 HE3 0.02 0.03 -0.10 -0.04 7.59 7.50 1iypA1 TRP 210 HZ2 -0.00 -0.05 0.03 -0.04 7.44 7.38 1iypA1 TRP 210 HZ3 -0.01 0.00 -0.11 -0.04 7.13 6.98 1iypA1 TRP 210 HH2 -0.02 -0.04 -0.02 -0.04 7.19 7.07 1iypA1 LEU 211 H 0.24 0.56 -0.07 -0.55 8.37 8.56 1iypA1 LEU 211 HA 0.15 0.07 0.41 -0.75 4.35 4.23 1iypA1 LEU 211 HB2 0.19 0.13 0.13 -0.04 1.64 2.05 1iypA1 LEU 211 HB3 0.16 -0.17 -0.11 -0.04 1.64 1.48 1iypA1 LEU 211 HG 0.20 0.16 -0.01 -0.04 1.64 1.94 1iypA1 LEU 211 HD13 0.14 -0.02 -0.14 -0.04 0.93 0.88 1iypA1 LEU 211 HD23 0.13 -0.03 -0.15 -0.04 0.89 0.79 1iypA1 LYS 212 H 0.11 0.59 -0.09 -0.55 8.42 8.48 1iypA1 LYS 212 HA 0.10 0.19 0.66 -0.75 4.32 4.51 1iypA1 LYS 212 HB2 -0.00 0.09 0.14 -0.04 1.87 2.06 1iypA1 LYS 212 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.73 1iypA1 LYS 212 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.21 1iypA1 LYS 212 HG3 -0.01 0.06 0.01 -0.04 1.46 1.49 1iypA1 LYS 212 HD2 -0.21 -0.01 -0.07 -0.04 1.69 1.36 1iypA1 LYS 212 HD3 -0.22 -0.03 -0.03 -0.04 1.68 1.36 1iypA1 LYS 212 HE2 -1.04 -0.02 -0.11 -0.04 2.99 1.77 1iypA1 LYS 212 HE3 -0.95 -0.00 -0.09 -0.04 2.99 1.90 1iypA1 GLY 213 H 0.10 0.35 -0.36 -0.55 8.43 7.97 1iypA1 GLY 213 HA2 0.03 0.08 0.61 -0.51 4.01 4.23 1iypA1 GLY 213 HA3 0.07 -0.06 0.36 -0.51 4.01 3.87 1iypA1 ASN 214 H 0.05 0.38 -0.40 -0.55 8.53 8.01 1iypA1 ASN 214 HA -0.07 -0.06 0.59 -0.75 4.76 4.47 1iypA1 ASN 214 HB2 0.04 0.21 0.30 -0.04 2.88 3.39 1iypA1 ASN 214 HB3 0.03 -0.04 0.18 -0.04 2.79 2.91 1iypA1 ASN 214 HD21 0.01 -0.17 -0.16 -0.04 7.03 6.67 1iypA1 ASN 214 HD22 0.03 0.03 -0.16 -0.04 7.74 7.59 1iypA1 THR 215 H -0.20 0.43 0.42 -0.55 8.28 8.38 1iypA1 THR 215 HA -0.06 0.25 0.99 -0.75 4.39 4.80 1iypA1 THR 215 HB -0.10 -0.07 0.19 -0.04 4.32 4.30 1iypA1 THR 215 HG23 -0.31 0.03 0.05 -0.04 1.22 0.95 1iypA1 THR 216 H -0.06 0.14 0.06 -0.55 8.28 7.86 1iypA1 THR 216 HA -0.01 0.22 0.76 -0.75 4.39 4.61 1iypA1 THR 216 HB -0.01 -0.02 0.14 -0.04 4.32 4.40 1iypA1 THR 216 HG23 0.01 0.05 -0.12 -0.04 1.22 1.11 1iypA1 GLY 217 H -0.00 0.25 -0.36 -0.55 8.43 7.78 1iypA1 GLY 217 HA2 0.01 0.24 1.04 -0.51 4.01 4.79 1iypA1 GLY 217 HA3 0.02 0.02 0.24 -0.51 4.01 3.78 1iypA1 SER 218 H 0.01 0.24 -0.13 -0.55 8.46 8.03 1iypA1 SER 218 HA 0.01 0.15 0.31 -0.75 4.49 4.20 1iypA1 SER 218 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 1iypA1 SER 218 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 1iypA1 ALA 219 H 0.01 0.06 -0.26 -0.55 8.40 7.65 1iypA1 ALA 219 HA -0.00 0.24 0.53 -0.75 4.34 4.35 1iypA1 ALA 219 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 1iypA1 SER 220 H 0.01 0.17 -0.58 -0.55 8.46 7.52 1iypA1 SER 220 HA -0.00 0.29 0.67 -0.75 4.49 4.69 1iypA1 SER 220 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 1iypA1 SER 220 HB3 0.02 -0.04 0.10 -0.04 3.93 3.97 1iypA1 ILE 221 H 0.01 0.12 -0.03 -0.55 8.25 7.81 1iypA1 ILE 221 HA -0.00 0.11 0.14 -0.75 4.18 3.67 1iypA1 ILE 221 HB 0.03 -0.04 -0.06 -0.04 1.89 1.78 1iypA1 ILE 221 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 1iypA1 ILE 221 HG13 0.01 -0.08 -0.08 -0.04 1.21 1.02 1iypA1 ILE 221 HG23 0.03 0.03 -0.33 -0.04 0.93 0.62 1iypA1 ILE 221 HD13 -0.01 0.01 -0.27 -0.04 0.88 0.56 1iypA1 ARG 222 H 0.03 0.10 -0.31 -0.55 8.46 7.73 1iypA1 ARG 222 HA 0.05 0.06 0.21 -0.75 4.34 3.90 1iypA1 ARG 222 HB2 0.03 0.06 -0.03 -0.04 1.90 1.92 1iypA1 ARG 222 HB3 0.04 0.07 -0.08 -0.04 1.80 1.78 1iypA1 ARG 222 HG2 0.08 0.06 -0.10 -0.04 1.67 1.67 1iypA1 ARG 222 HG3 0.06 -0.14 -0.12 -0.04 1.67 1.43 1iypA1 ARG 222 HD2 0.03 -0.03 -0.42 -0.04 3.22 2.76 1iypA1 ARG 222 HD3 0.04 0.05 -0.13 -0.04 3.22 3.14 1iypA1 ALA 223 H 0.00 0.17 -0.57 -0.55 8.40 7.46 1iypA1 ALA 223 HA -0.02 0.04 0.35 -0.75 4.34 3.96 1iypA1 ALA 223 HB3 -0.02 0.08 0.01 -0.04 1.41 1.44 1iypA1 GLY 224 H -0.02 0.48 -0.49 -0.55 8.43 7.86 1iypA1 GLY 224 HA2 -0.05 0.09 0.69 -0.51 4.01 4.23 1iypA1 GLY 224 HA3 -0.04 0.06 0.31 -0.51 4.01 3.83 1iypA1 LEU 225 H -0.07 0.47 -0.32 -0.55 8.37 7.90 1iypA1 LEU 225 HA -0.30 0.17 0.85 -0.75 4.35 4.31 1iypA1 LEU 225 HB2 -0.02 0.10 -0.11 -0.04 1.64 1.57 1iypA1 LEU 225 HB3 -0.20 -0.06 -0.02 -0.04 1.64 1.32 1iypA1 LEU 225 HG 0.02 0.18 -0.28 -0.04 1.64 1.51 1iypA1 LEU 225 HD13 0.20 -0.04 -0.26 -0.04 0.93 0.79 1iypA1 LEU 225 HD23 0.11 0.00 -0.28 -0.04 0.89 0.68 1iypA1 PRO 226 HA -0.30 0.03 0.42 -0.51 4.44 4.08 1iypA1 PRO 226 HB2 -1.25 -0.09 0.08 -0.04 2.28 0.97 1iypA1 PRO 226 HB3 -0.41 -0.00 0.10 -0.04 2.02 1.67 1iypA1 PRO 226 HG2 -1.31 0.03 0.07 -0.04 2.03 0.79 1iypA1 PRO 226 HG3 -0.56 0.07 0.06 -0.04 2.03 1.56 1iypA1 PRO 226 HD2 -2.38 0.06 0.15 -0.04 3.68 1.46 1iypA1 PRO 226 HD3 -0.87 0.22 0.16 -0.04 3.65 3.11 1iypA1 LYS 227 H -0.11 0.09 0.18 -0.55 8.42 8.02 1iypA1 LYS 227 HA -0.02 0.20 0.35 -0.75 4.32 4.09 1iypA1 LYS 227 HB2 -0.02 -0.08 0.08 -0.04 1.87 1.81 1iypA1 LYS 227 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 1iypA1 LYS 227 HG2 -0.05 -0.01 0.11 -0.04 1.46 1.47 1iypA1 LYS 227 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.41 1iypA1 LYS 227 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1iypA1 LYS 227 HD3 -0.02 0.12 0.02 -0.04 1.68 1.76 1iypA1 LYS 227 HE2 -0.03 0.04 0.00 -0.04 2.99 2.96 1iypA1 LYS 227 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 1iypA1 SER 228 H 0.01 -0.05 -0.32 -0.55 8.46 7.55 1iypA1 SER 228 HA 0.10 0.15 0.52 -0.75 4.49 4.52 1iypA1 SER 228 HB2 0.14 0.02 0.05 -0.04 3.95 4.12 1iypA1 SER 228 HB3 0.09 -0.05 0.03 -0.04 3.93 3.96 1iypA1 TRP 229 H 0.28 0.22 -0.28 -0.55 7.97 7.65 1iypA1 TRP 229 HA 0.09 0.03 0.43 -0.75 4.62 4.41 1iypA1 TRP 229 HB2 0.06 0.18 -0.03 -0.04 3.23 3.40 1iypA1 TRP 229 HB3 0.09 0.02 -0.20 -0.04 3.23 3.10 1iypA1 TRP 229 HD1 0.07 -0.06 -0.12 -0.04 7.22 7.06 1iypA1 TRP 229 HE1 0.09 -0.04 0.04 -0.04 10.20 10.24 1iypA1 TRP 229 HE3 0.02 0.03 -0.13 -0.04 7.59 7.47 1iypA1 TRP 229 HZ2 0.11 0.08 0.03 -0.04 7.44 7.61 1iypA1 TRP 229 HZ3 -0.02 0.02 -0.06 -0.04 7.13 7.03 1iypA1 TRP 229 HH2 0.12 0.05 0.04 -0.04 7.19 7.37 1iypA1 VAL 230 H 0.23 0.42 0.27 -0.55 8.24 8.61 1iypA1 VAL 230 HA 0.15 0.14 0.69 -0.75 4.13 4.35 1iypA1 VAL 230 HB 0.15 -0.04 0.20 -0.04 2.12 2.39 1iypA1 VAL 230 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.73 1iypA1 VAL 230 HG23 0.01 0.01 0.05 -0.04 0.95 0.99 1iypA1 VAL 231 H 0.18 0.26 0.21 -0.55 8.24 8.34 1iypA1 VAL 231 HA 0.39 0.27 1.11 -0.75 4.13 5.15 1iypA1 VAL 231 HB 0.15 0.02 -0.02 -0.04 2.12 2.23 1iypA1 VAL 231 HG13 0.12 -0.03 -0.31 -0.04 0.97 0.71 1iypA1 VAL 231 HG23 0.23 0.01 -0.41 -0.04 0.95 0.74 1iypA1 GLY 232 H 0.31 0.56 0.32 -0.55 8.43 9.07 1iypA1 GLY 232 HA2 0.17 0.35 0.53 -0.51 4.01 4.55 1iypA1 GLY 232 HA3 0.29 -0.04 0.17 -0.51 4.01 3.92 1iypA1 ASP 233 H 0.10 0.58 0.26 -0.55 8.40 8.78 1iypA1 ASP 233 HA 0.07 0.19 0.86 -0.75 4.63 4.99 1iypA1 ASP 233 HB2 0.05 0.02 0.05 -0.04 2.71 2.78 1iypA1 ASP 233 HB3 0.07 -0.00 -0.34 -0.04 2.70 2.38 1iypA1 LYS 234 H 0.06 0.49 0.32 -0.55 8.42 8.74 1iypA1 LYS 234 HA 0.05 0.16 0.85 -0.75 4.32 4.62 1iypA1 LYS 234 HB2 0.08 0.03 -0.03 -0.04 1.87 1.91 1iypA1 LYS 234 HB3 0.08 -0.05 0.19 -0.04 1.79 1.97 1iypA1 LYS 234 HG2 0.08 -0.15 0.05 -0.04 1.46 1.40 1iypA1 LYS 234 HG3 0.07 0.15 -0.19 -0.04 1.46 1.45 1iypA1 LYS 234 HD2 0.04 0.06 0.25 -0.04 1.69 2.00 1iypA1 LYS 234 HD3 0.04 -0.09 0.12 -0.04 1.68 1.71 1iypA1 LYS 234 HE2 0.03 0.13 0.22 -0.04 2.99 3.32 1iypA1 LYS 234 HE3 0.05 0.10 0.08 -0.04 2.99 3.17 1iypA1 THR 235 H 0.04 0.13 0.09 -0.55 8.28 7.99 1iypA1 THR 235 HA 0.07 0.17 0.79 -0.75 4.39 4.67 1iypA1 THR 235 HB 0.03 0.02 0.20 -0.04 4.32 4.53 1iypA1 THR 235 HG23 0.03 0.02 0.01 -0.04 1.22 1.23 1iypA1 GLY 236 H 0.05 0.57 0.33 -0.55 8.43 8.83 1iypA1 GLY 236 HA2 0.01 0.02 0.61 -0.51 4.01 4.14 1iypA1 GLY 236 HA3 0.02 0.02 0.33 -0.51 4.01 3.87 1iypA1 SER 237 H -0.01 0.14 0.22 -0.55 8.46 8.26 1iypA1 SER 237 HA 0.02 0.43 0.82 -0.75 4.49 5.01 1iypA1 SER 237 HB2 -0.01 0.07 0.09 -0.04 3.95 4.06 1iypA1 SER 237 HB3 0.00 0.04 0.05 -0.04 3.93 3.97 1iypA1 GLY 238 H 0.02 0.57 0.25 -0.55 8.43 8.72 1iypA1 GLY 238 HA2 0.00 0.10 0.87 -0.51 4.01 4.48 1iypA1 GLY 238 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 1iypA1 ASP 240 H 0.05 0.43 0.22 -0.55 8.40 8.55 1iypA1 ASP 240 HA -0.01 0.07 0.63 -0.75 4.63 4.56 1iypA1 ASP 240 HB2 0.15 0.33 0.19 -0.04 2.71 3.34 1iypA1 ASP 240 HB3 -0.03 -0.01 0.23 -0.04 2.70 2.86 1iypA1 TYR 241 H -0.22 0.58 0.36 -0.55 8.29 8.46 1iypA1 TYR 241 HA -0.03 0.24 0.28 -0.75 4.56 4.29 1iypA1 TYR 241 HB2 -0.05 0.24 0.03 -0.04 3.06 3.24 1iypA1 TYR 241 HB3 -0.06 0.13 0.26 -0.04 2.98 3.27 1iypA1 TYR 241 HD2 -0.04 0.13 -0.34 -0.04 7.15 6.87 1iypA1 TYR 241 HE2 -0.03 0.02 0.00 -0.04 6.85 6.80 1iypA1 GLY 242 H -0.00 0.14 -0.17 -0.55 8.43 7.85 1iypA1 GLY 242 HA2 0.04 0.04 -0.03 -0.51 4.01 3.55 1iypA1 GLY 242 HA3 0.05 0.03 -0.01 -0.51 4.01 3.57 1iypA1 THR 243 H 0.05 0.32 -0.68 -0.55 8.28 7.43 1iypA1 THR 243 HA 0.03 0.26 0.71 -0.75 4.39 4.64 1iypA1 THR 243 HB 0.02 -0.25 0.04 -0.04 4.32 4.09 1iypA1 THR 243 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 1iypA1 THR 244 H 0.17 0.70 0.38 -0.55 8.28 8.99 1iypA1 THR 244 HA 0.08 0.18 1.04 -0.75 4.39 4.94 1iypA1 THR 244 HB 0.23 0.02 0.08 -0.04 4.32 4.62 1iypA1 THR 244 HG23 0.07 -0.03 -0.13 -0.04 1.22 1.09 1iypA1 ASN 245 H 0.07 0.60 0.34 -0.55 8.53 9.00 1iypA1 ASN 245 HA 0.23 0.37 1.25 -0.75 4.76 5.87 1iypA1 ASN 245 HB2 0.05 -0.10 -0.03 -0.04 2.88 2.76 1iypA1 ASN 245 HB3 0.38 -0.02 0.06 -0.04 2.79 3.17 1iypA1 ASN 245 HD21 -0.31 0.29 -0.16 -0.04 7.03 6.81 1iypA1 ASN 245 HD22 -0.26 0.15 -0.17 -0.04 7.74 7.42 1iypA1 ASP 246 H 0.24 0.47 0.28 -0.55 8.40 8.83 1iypA1 ASP 246 HA 0.09 0.19 0.62 -0.75 4.63 4.79 1iypA1 ASP 246 HB2 0.06 0.07 -0.21 -0.04 2.71 2.59 1iypA1 ASP 246 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 1iypA1 ILE 247 H 0.06 0.48 0.33 -0.55 8.25 8.58 1iypA1 ILE 247 HA -0.07 0.25 1.13 -0.75 4.18 4.74 1iypA1 ILE 247 HB -0.03 0.05 0.06 -0.04 1.89 1.93 1iypA1 ILE 247 HG12 0.09 0.08 0.23 -0.04 1.49 1.85 1iypA1 ILE 247 HG13 0.05 0.01 -0.07 -0.04 1.21 1.15 1iypA1 ILE 247 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.75 1iypA1 ILE 247 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.90 1iypA1 ALA 248 H -0.05 0.84 0.43 -0.55 8.40 9.07 1iypA1 ALA 248 HA 0.02 0.17 0.93 -0.75 4.34 4.70 1iypA1 ALA 248 HB3 0.02 -0.00 -0.12 -0.04 1.41 1.27 1iypA1 VAL 249 H -0.01 0.65 0.39 -0.55 8.24 8.72 1iypA1 VAL 249 HA -0.31 0.16 1.03 -0.75 4.13 4.26 1iypA1 VAL 249 HB -0.18 -0.03 0.18 -0.04 2.12 2.05 1iypA1 VAL 249 HG13 -1.22 0.01 -0.11 -0.04 0.97 -0.39 1iypA1 VAL 249 HG23 -0.11 -0.02 -0.10 -0.04 0.95 0.68 1iypA1 ILE 250 H -0.43 0.83 0.41 -0.55 8.25 8.51 1iypA1 ILE 250 HA 0.00 0.29 1.13 -0.75 4.18 4.85 1iypA1 ILE 250 HB -0.19 -0.05 0.11 -0.04 1.89 1.72 1iypA1 ILE 250 HG12 0.10 0.06 -0.22 -0.04 1.49 1.39 1iypA1 ILE 250 HG13 -0.06 -0.11 -0.52 -0.04 1.21 0.48 1iypA1 ILE 250 HG23 0.08 0.01 -0.24 -0.04 0.93 0.75 1iypA1 ILE 250 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.71 1iypA1 TRP 251 H 0.33 0.81 0.25 -0.55 7.97 8.82 1iypA1 TRP 251 HA -0.19 0.17 0.98 -0.75 4.62 4.83 1iypA1 TRP 251 HB2 -0.06 -0.02 0.24 -0.04 3.23 3.35 1iypA1 TRP 251 HB3 -0.10 0.08 0.08 -0.04 3.23 3.25 1iypA1 TRP 251 HD1 -0.07 0.04 0.01 -0.04 7.22 7.16 1iypA1 TRP 251 HE1 -0.04 0.00 -0.03 -0.04 10.20 10.09 1iypA1 TRP 251 HE3 -0.01 0.27 -0.20 -0.04 7.59 7.60 1iypA1 TRP 251 HZ2 -0.02 0.05 -0.06 -0.04 7.44 7.37 1iypA1 TRP 251 HZ3 0.01 -0.04 -0.09 -0.04 7.13 6.96 1iypA1 TRP 251 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.08 1iypA1 PRO 252 HA -1.51 0.04 0.48 -0.51 4.44 2.94 1iypA1 PRO 252 HB2 -0.26 -0.09 -0.01 -0.04 2.28 1.89 1iypA1 PRO 252 HB3 -0.83 -0.05 0.09 -0.04 2.02 1.19 1iypA1 PRO 252 HG2 -0.51 0.08 -0.04 -0.04 2.03 1.52 1iypA1 PRO 252 HG3 -1.51 0.01 -0.07 -0.04 2.03 0.42 1iypA1 PRO 252 HD2 -0.28 0.32 -0.05 -0.04 3.68 3.63 1iypA1 PRO 252 HD3 -0.45 0.29 -0.14 -0.04 3.65 3.32 1iypA1 GLU 254 H -0.09 0.08 0.13 -0.55 8.60 8.17 1iypA1 GLU 254 HA 0.01 0.18 0.45 -0.75 4.29 4.18 1iypA1 GLU 254 HB2 0.13 -0.06 0.09 -0.04 2.09 2.20 1iypA1 GLU 254 HB3 0.06 0.03 0.01 -0.04 1.99 2.05 1iypA1 GLU 254 HG2 0.26 -0.02 -0.04 -0.04 2.34 2.50 1iypA1 GLU 254 HG3 0.22 -0.04 -0.01 -0.04 2.34 2.47 1iypA1 ASN 255 H -0.04 -0.01 -0.12 -0.55 8.53 7.81 1iypA1 ASN 255 HA -0.11 0.26 0.81 -0.75 4.76 4.97 1iypA1 ASN 255 HB2 -0.27 -0.03 0.05 -0.04 2.88 2.59 1iypA1 ASN 255 HB3 -0.21 0.01 0.16 -0.04 2.79 2.72 1iypA1 ASN 255 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 1iypA1 ASN 255 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 1iypA1 HIS 256 H -0.07 0.31 -0.19 -0.55 8.41 7.92 1iypA1 HIS 256 HA -0.02 0.14 0.74 -0.75 4.63 4.74 1iypA1 HIS 256 HB2 -0.11 -0.05 -0.03 -0.04 3.26 3.04 1iypA1 HIS 256 HB3 -0.00 0.02 0.10 -0.04 3.20 3.28 1iypA1 HIS 256 HD2 0.05 -0.13 -0.13 -0.04 6.97 6.72 1iypA1 HIS 256 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 1iypA1 ALA 257 H 0.08 0.04 0.13 -0.55 8.40 8.11 1iypA1 ALA 257 HA -0.01 0.11 0.43 -0.75 4.34 4.11 1iypA1 ALA 257 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.38 1iypA1 PRO 258 HA -0.40 0.32 0.67 -0.51 4.44 4.52 1iypA1 PRO 258 HB2 -0.36 -0.08 0.01 -0.04 2.28 1.81 1iypA1 PRO 258 HB3 -0.89 0.07 0.08 -0.04 2.02 1.25 1iypA1 PRO 258 HG2 -0.13 0.04 0.07 -0.04 2.03 1.97 1iypA1 PRO 258 HG3 -0.20 0.08 0.10 -0.04 2.03 1.98 1iypA1 PRO 258 HD2 -0.10 0.05 0.18 -0.04 3.68 3.77 1iypA1 PRO 258 HD3 -0.03 0.11 0.24 -0.04 3.65 3.93 1iypA1 LEU 259 H -0.44 0.63 0.45 -0.55 8.37 8.46 1iypA1 LEU 259 HA -0.28 0.19 1.07 -0.75 4.35 4.58 1iypA1 LEU 259 HB2 -0.31 -0.05 0.08 -0.04 1.64 1.32 1iypA1 LEU 259 HB3 -0.36 0.01 -0.00 -0.04 1.64 1.25 1iypA1 LEU 259 HG -0.43 0.08 -0.16 -0.04 1.64 1.10 1iypA1 LEU 259 HD13 -0.54 -0.01 -0.06 -0.04 0.93 0.27 1iypA1 LEU 259 HD23 -0.65 -0.01 -0.03 -0.04 0.89 0.17 1iypA1 VAL 260 H -0.20 0.53 0.36 -0.55 8.24 8.38 1iypA1 VAL 260 HA -0.20 0.25 1.14 -0.75 4.13 4.57 1iypA1 VAL 260 HB -0.13 -0.07 0.18 -0.04 2.12 2.06 1iypA1 VAL 260 HG13 -0.10 0.03 -0.06 -0.04 0.97 0.80 1iypA1 VAL 260 HG23 -0.18 -0.01 -0.09 -0.04 0.95 0.63 1iypA1 LEU 261 H -0.11 0.80 0.38 -0.55 8.37 8.88 1iypA1 LEU 261 HA -0.10 0.32 1.20 -0.75 4.35 5.01 1iypA1 LEU 261 HB2 -0.09 0.01 -0.21 -0.04 1.64 1.30 1iypA1 LEU 261 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.50 1iypA1 LEU 261 HG -0.07 -0.03 -0.41 -0.04 1.64 1.08 1iypA1 LEU 261 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 1iypA1 LEU 261 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.66 1iypA1 VAL 262 H -0.13 0.54 0.33 -0.55 8.24 8.42 1iypA1 VAL 262 HA -0.20 0.18 1.12 -0.75 4.13 4.47 1iypA1 VAL 262 HB -0.25 -0.02 0.19 -0.04 2.12 2.00 1iypA1 VAL 262 HG13 -0.84 -0.01 -0.17 -0.04 0.97 -0.10 1iypA1 VAL 262 HG23 -0.16 -0.02 -0.18 -0.04 0.95 0.55 1iypA1 THR 263 H -0.17 0.83 0.35 -0.55 8.28 8.74 1iypA1 THR 263 HA -0.14 0.29 1.10 -0.75 4.39 4.89 1iypA1 THR 263 HB -0.02 0.02 0.02 -0.04 4.32 4.30 1iypA1 THR 263 HG23 -0.06 -0.01 -0.19 -0.04 1.22 0.93 1iypA1 TYR 264 H -0.13 0.72 0.33 -0.55 8.29 8.66 1iypA1 TYR 264 HA -0.04 0.14 1.02 -0.75 4.56 4.93 1iypA1 TYR 264 HB2 -0.83 -0.01 0.06 -0.04 3.06 2.24 1iypA1 TYR 264 HB3 -0.37 0.04 -0.08 -0.04 2.98 2.53 1iypA1 TYR 264 HD2 -0.16 0.09 -0.12 -0.04 7.15 6.92 1iypA1 TYR 264 HE2 0.01 -0.05 -0.24 -0.04 6.85 6.53 1iypA1 PHE 265 H 0.24 0.36 0.23 -0.55 8.34 8.62 1iypA1 PHE 265 HA 0.18 0.32 0.97 -0.75 4.62 5.33 1iypA1 PHE 265 HB2 0.06 -0.03 -0.16 -0.04 3.15 2.97 1iypA1 PHE 265 HB3 0.07 0.02 0.15 -0.04 3.06 3.26 1iypA1 PHE 265 HD2 0.07 -0.03 -0.13 -0.04 7.28 7.15 1iypA1 PHE 265 HE2 0.05 -0.01 -0.20 -0.04 7.38 7.18 1iypA1 PHE 265 HZ 0.04 0.11 -0.25 -0.04 7.32 7.18 1iypA1 THR 266 H -0.44 0.50 0.35 -0.55 8.28 8.15 1iypA1 THR 266 HA -0.20 0.21 0.73 -0.75 4.39 4.37 1iypA1 THR 266 HB 0.05 -0.07 -0.22 -0.04 4.32 4.04 1iypA1 THR 266 HG23 -0.09 -0.00 -0.08 -0.04 1.22 1.01 1iypA1 GLN 267 H -0.08 0.72 0.23 -0.55 8.47 8.79 1iypA1 GLN 267 HA -0.16 0.15 1.07 -0.75 4.36 4.66 1iypA1 GLN 267 HB2 -0.01 0.05 -0.11 -0.04 2.15 2.04 1iypA1 GLN 267 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.02 1iypA1 GLN 267 HG2 -0.11 0.06 -0.19 -0.04 2.40 2.12 1iypA1 GLN 267 HG3 -0.45 -0.12 -0.47 -0.04 2.39 1.32 1iypA1 GLN 267 HE21 0.19 0.38 0.03 -0.04 6.97 7.53 1iypA1 GLN 267 HE22 0.13 0.22 0.00 -0.04 7.69 8.01 1iypA1 PRO 268 HA 0.06 0.09 0.53 -0.51 4.44 4.61 1iypA1 PRO 268 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 1iypA1 PRO 268 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 1iypA1 PRO 268 HG2 0.01 0.10 0.14 -0.04 2.03 2.24 1iypA1 PRO 268 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 1iypA1 PRO 268 HD2 0.01 0.08 0.29 -0.04 3.68 4.02 1iypA1 PRO 268 HD3 -0.03 0.20 0.43 -0.04 3.65 4.20 1iypA1 GLU 269 H 0.04 0.15 -0.06 -0.55 8.60 8.19 1iypA1 GLU 269 HA 0.02 0.21 1.01 -0.75 4.29 4.77 1iypA1 GLU 269 HB2 -0.05 -0.05 0.06 -0.04 2.09 2.01 1iypA1 GLU 269 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 1iypA1 GLU 269 HG2 -0.04 -0.17 -0.05 -0.04 2.34 2.04 1iypA1 GLU 269 HG3 -0.02 0.04 -0.07 -0.04 2.34 2.24 1iypA1 GLN 270 H -0.28 0.18 0.20 -0.55 8.47 8.03 1iypA1 GLN 270 HA -1.76 0.11 0.40 -0.75 4.36 2.36 1iypA1 GLN 270 HB2 -0.54 0.07 0.19 -0.04 2.15 1.82 1iypA1 GLN 270 HB3 -0.28 -0.02 0.15 -0.04 2.02 1.82 1iypA1 GLN 270 HG2 -0.26 -0.00 -0.11 -0.04 2.40 1.99 1iypA1 GLN 270 HG3 -0.53 0.01 0.15 -0.04 2.39 1.98 1iypA1 GLN 270 HE21 -0.04 0.00 0.02 -0.04 6.97 6.91 1iypA1 GLN 270 HE22 -0.10 -0.01 0.00 -0.04 7.69 7.55 1iypA1 LYS 271 H -0.17 0.06 -0.23 -0.55 8.42 7.52 1iypA1 LYS 271 HA -0.12 0.26 1.07 -0.75 4.32 4.77 1iypA1 LYS 271 HB2 -0.07 -0.03 0.08 -0.04 1.87 1.80 1iypA1 LYS 271 HB3 -0.05 0.03 0.20 -0.04 1.79 1.92 1iypA1 LYS 271 HG2 -0.09 0.07 -0.04 -0.04 1.46 1.37 1iypA1 LYS 271 HG3 -0.10 -0.07 -0.09 -0.04 1.46 1.16 1iypA1 LYS 271 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1iypA1 LYS 271 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1iypA1 LYS 271 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 1iypA1 LYS 271 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1iypA1 ALA 272 H -0.09 0.35 -0.28 -0.55 8.40 7.82 1iypA1 ALA 272 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1iypA1 ALA 272 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 1iypA1 GLU 273 H 0.03 0.07 0.17 -0.55 8.60 8.32 1iypA1 GLU 273 HA 0.01 0.07 0.53 -0.75 4.29 4.16 1iypA1 GLU 273 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 1iypA1 GLU 273 HB3 0.02 -0.02 0.15 -0.04 1.99 2.09 1iypA1 GLU 273 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1iypA1 GLU 273 HG3 0.05 0.19 -0.34 -0.04 2.34 2.19 1iypA1 ARG 274 H 0.03 0.05 0.16 -0.55 8.46 8.15 1iypA1 ARG 274 HA 0.11 0.28 0.49 -0.75 4.34 4.47 1iypA1 ARG 274 HB2 0.03 -0.05 0.09 -0.04 1.90 1.93 1iypA1 ARG 274 HB3 0.06 -0.09 0.01 -0.04 1.80 1.74 1iypA1 ARG 274 HG2 0.04 0.05 -0.01 -0.04 1.67 1.71 1iypA1 ARG 274 HG3 0.05 0.06 -0.19 -0.04 1.67 1.54 1iypA1 ARG 274 HD2 0.01 -0.06 0.08 -0.04 3.22 3.21 1iypA1 ARG 274 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1iypA1 ARG 275 H 0.15 0.23 -0.00 -0.55 8.46 8.29 1iypA1 ARG 275 HA 0.02 0.20 0.89 -0.75 4.34 4.69 1iypA1 ARG 275 HB2 -0.07 0.04 0.14 -0.04 1.90 1.97 1iypA1 ARG 275 HB3 -0.11 -0.08 0.12 -0.04 1.80 1.68 1iypA1 ARG 275 HG2 0.21 0.15 -0.39 -0.04 1.67 1.60 1iypA1 ARG 275 HG3 0.19 0.08 -0.07 -0.04 1.67 1.83 1iypA1 ARG 275 HD2 0.05 0.21 -0.18 -0.04 3.22 3.26 1iypA1 ARG 275 HD3 0.07 0.02 -0.10 -0.04 3.22 3.17 1iypA1 ARG 276 H 0.01 0.25 -0.10 -0.55 8.46 8.07 1iypA1 ARG 276 HA 0.01 0.06 0.35 -0.75 4.34 4.00 1iypA1 ARG 276 HB2 -0.00 0.05 -0.04 -0.04 1.90 1.87 1iypA1 ARG 276 HB3 0.00 0.02 -0.23 -0.04 1.80 1.55 1iypA1 ARG 276 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 1iypA1 ARG 276 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.60 1iypA1 ARG 276 HD2 0.00 0.02 -0.05 -0.04 3.22 3.16 1iypA1 ARG 276 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 1iypA1 ASP 277 H -0.03 0.07 -0.38 -0.55 8.40 7.50 1iypA1 ASP 277 HA -0.04 0.19 0.42 -0.75 4.63 4.45 1iypA1 ASP 277 HB2 -0.04 0.05 0.04 -0.04 2.71 2.71 1iypA1 ASP 277 HB3 -0.03 0.02 0.05 -0.04 2.70 2.69 1iypA1 ILE 278 H -0.14 0.51 -0.33 -0.55 8.25 7.74 1iypA1 ILE 278 HA -0.18 0.09 0.45 -0.75 4.18 3.79 1iypA1 ILE 278 HB -0.52 0.16 0.08 -0.04 1.89 1.57 1iypA1 ILE 278 HG12 -0.25 -0.09 0.01 -0.04 1.49 1.11 1iypA1 ILE 278 HG13 -0.67 0.06 -0.00 -0.04 1.21 0.55 1iypA1 ILE 278 HG23 -0.57 -0.01 -0.17 -0.04 0.93 0.15 1iypA1 ILE 278 HD13 -0.19 0.02 -0.06 -0.04 0.88 0.61 1iypA1 LEU 279 H -0.09 0.27 -0.24 -0.55 8.37 7.76 1iypA1 LEU 279 HA -0.06 0.05 0.35 -0.75 4.35 3.94 1iypA1 LEU 279 HB2 -0.01 0.11 0.02 -0.04 1.64 1.72 1iypA1 LEU 279 HB3 -0.00 -0.06 -0.08 -0.04 1.64 1.46 1iypA1 LEU 279 HG -0.00 0.02 -0.04 -0.04 1.64 1.58 1iypA1 LEU 279 HD13 0.06 -0.03 -0.30 -0.04 0.93 0.62 1iypA1 LEU 279 HD23 0.05 0.05 -0.21 -0.04 0.89 0.75 1iypA1 ALA 280 H -0.05 0.43 -0.21 -0.55 8.40 8.03 1iypA1 ALA 280 HA -0.03 0.06 0.19 -0.75 4.34 3.81 1iypA1 ALA 280 HB3 -0.03 0.09 -0.08 -0.04 1.41 1.35 1iypA1 ALA 281 H -0.07 0.42 -0.35 -0.55 8.40 7.85 1iypA1 ALA 281 HA -0.05 0.04 0.36 -0.75 4.34 3.94 1iypA1 ALA 281 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 1iypA1 ALA 282 H -0.08 0.52 -0.26 -0.55 8.40 8.04 1iypA1 ALA 282 HA -0.07 -0.01 0.42 -0.75 4.34 3.92 1iypA1 ALA 282 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 1iypA1 ALA 283 H -0.04 0.61 -0.23 -0.55 8.40 8.19 1iypA1 ALA 283 HA -0.01 -0.06 0.29 -0.75 4.34 3.81 1iypA1 ALA 283 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 1iypA1 LYS 284 H -0.03 0.46 -0.22 -0.55 8.42 8.07 1iypA1 LYS 284 HA -0.02 0.17 0.45 -0.75 4.32 4.18 1iypA1 LYS 284 HB2 -0.04 0.08 0.16 -0.04 1.87 2.03 1iypA1 LYS 284 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.79 1iypA1 LYS 284 HG2 -0.03 -0.09 -0.09 -0.04 1.46 1.21 1iypA1 LYS 284 HG3 -0.04 0.03 0.06 -0.04 1.46 1.47 1iypA1 LYS 284 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.48 1iypA1 LYS 284 HD3 -0.05 0.06 -0.02 -0.04 1.68 1.64 1iypA1 LYS 284 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1iypA1 LYS 284 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 1iypA1 ILE 285 H -0.02 0.47 -0.22 -0.55 8.25 7.93 1iypA1 ILE 285 HA -0.02 0.00 0.37 -0.75 4.18 3.79 1iypA1 ILE 285 HB -0.04 0.12 0.18 -0.04 1.89 2.11 1iypA1 ILE 285 HG12 -0.06 -0.07 0.00 -0.04 1.49 1.33 1iypA1 ILE 285 HG13 -0.05 0.26 0.07 -0.04 1.21 1.46 1iypA1 ILE 285 HG23 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1iypA1 ILE 285 HD13 -0.07 -0.06 -0.16 -0.04 0.88 0.55 1iypA1 VAL 286 H 0.02 0.56 -0.12 -0.55 8.24 8.16 1iypA1 VAL 286 HA 0.10 0.06 0.50 -0.75 4.13 4.02 1iypA1 VAL 286 HB 0.05 -0.08 -0.01 -0.04 2.12 2.04 1iypA1 VAL 286 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1iypA1 VAL 286 HG23 0.00 0.07 -0.09 -0.04 0.95 0.90 1iypA1 THR 287 H 0.11 0.48 -0.30 -0.55 8.28 8.02 1iypA1 THR 287 HA 0.30 0.10 0.68 -0.75 4.39 4.72 1iypA1 THR 287 HB 0.42 -0.14 0.08 -0.04 4.32 4.63 1iypA1 THR 287 HG23 0.10 -0.02 -0.11 -0.04 1.22 1.16 1iypA1 HIS 288 H 0.24 0.29 -0.40 -0.55 8.41 8.00 1iypA1 HIS 288 HA 0.06 -0.04 0.42 -0.75 4.63 4.32 1iypA1 HIS 288 HB2 0.02 0.14 0.14 -0.04 3.26 3.53 1iypA1 HIS 288 HB3 0.04 0.07 0.15 -0.04 3.20 3.42 1iypA1 HIS 288 HD2 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1iypA1 HIS 288 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1iypA1 GLY 289 H -0.16 0.13 0.23 -0.55 8.43 8.08 1iypA1 GLY 289 HA2 -0.34 -0.06 0.31 -0.51 4.01 3.42 1iypA1 GLY 289 HA3 -0.38 0.19 0.88 -0.51 4.01 4.18 1iypA1 PHE 290 H 0.26 0.45 0.01 -0.55 8.34 8.51 1iypA1 PHE 290 HA -0.26 0.21 0.71 -0.75 4.62 4.53 1iypA1 PHE 290 HB2 0.28 0.10 0.07 -0.04 3.15 3.56 1iypA1 PHE 290 HB3 -0.15 -0.03 0.03 -0.04 3.06 2.88 1iypA1 PHE 290 HD2 -0.05 0.11 -0.13 -0.04 7.28 7.16 1iypA1 PHE 290 HE2 -0.03 0.07 -0.07 -0.04 7.38 7.31 1iypA1 PHE 290 HZ -0.03 -0.06 -0.11 -0.04 7.32 7.08