============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 3 1.000 35.206 35.708 26.135 -99.200 -91.000 PHE 25 1.000 32.366 33.048 28.443 -99.200 -91.000 HIS 38 0.900 19.515 16.352 36.158 -99.200 -91.000 PHE 83 1.000 36.772 22.094 22.659 -99.200 -91.000 TYR 100 0.840 27.914 21.246 56.609 -99.200 -91.000 HIS 121 0.900 45.566 20.957 32.535 -99.200 -91.000 HIS 140 0.900 22.972 39.521 52.959 -99.200 -91.000 PHE 145 1.000 17.429 30.394 49.438 -99.200 -91.000 TYR 147 0.840 22.838 23.555 56.721 -99.200 -91.000 TYR 148 0.840 22.984 28.897 47.094 -99.200 -91.000 TYR 158 0.840 38.780 28.080 46.081 -99.200 -91.000 HIS 169 0.900 51.395 29.716 40.391 -99.200 -91.000 PHE 185 1.000 0.718 40.311 35.706 -99.200 -91.000 TYR 186 0.840 -2.947 43.424 37.285 -99.200 -91.000 PHE 213 1.000 34.044 43.956 33.176 -99.200 -91.000 TYR 222 0.840 45.411 47.389 38.185 -99.200 -91.000 HIS 226 0.900 34.899 43.704 43.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spxA1 THR 2 HA -0.07 -0.16 0.19 -0.75 4.39 3.60 1spxA1 THR 2 HB -0.05 0.10 0.07 -0.04 4.32 4.40 1spxA1 THR 2 HG23 -0.03 -0.03 0.05 -0.04 1.22 1.17 1spxA1 ARG 3 H -0.19 -0.01 0.11 -0.55 8.46 7.82 1spxA1 ARG 3 HA -0.22 0.01 0.51 -0.75 4.34 3.88 1spxA1 ARG 3 HB2 -0.71 -0.05 0.08 -0.04 1.90 1.17 1spxA1 ARG 3 HB3 -0.34 -0.04 0.11 -0.04 1.80 1.49 1spxA1 ARG 3 HG2 -0.38 -0.03 0.07 -0.04 1.67 1.29 1spxA1 ARG 3 HG3 -1.20 0.07 -0.17 -0.04 1.67 0.32 1spxA1 ARG 3 HD2 -0.94 0.02 -0.09 -0.04 3.22 2.17 1spxA1 ARG 3 HD3 -0.36 -0.04 -0.03 -0.04 3.22 2.75 1spxA1 PHE 4 H -0.16 0.07 0.16 -0.55 8.34 7.85 1spxA1 PHE 4 HA -0.03 -0.03 0.23 -0.75 4.62 4.03 1spxA1 PHE 4 HB2 -0.09 0.44 0.17 -0.04 3.15 3.63 1spxA1 PHE 4 HB3 -0.02 -0.13 0.04 -0.04 3.06 2.90 1spxA1 PHE 4 HD2 -0.21 0.07 -0.10 -0.04 7.28 7.00 1spxA1 PHE 4 HE2 -0.40 0.03 -0.31 -0.04 7.38 6.67 1spxA1 PHE 4 HZ -0.29 0.18 -0.06 -0.04 7.32 7.11 1spxA1 ALA 5 H 0.00 0.18 -0.18 -0.55 8.40 7.86 1spxA1 ALA 5 HA 0.03 0.17 0.44 -0.75 4.34 4.23 1spxA1 ALA 5 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1spxA1 GLU 6 H 0.01 0.27 0.23 -0.55 8.60 8.55 1spxA1 GLU 6 HA 0.00 -0.00 0.34 -0.75 4.29 3.87 1spxA1 GLU 6 HB2 0.02 0.29 0.14 -0.04 2.09 2.50 1spxA1 GLU 6 HB3 0.02 -0.05 0.20 -0.04 1.99 2.12 1spxA1 GLU 6 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1spxA1 GLU 6 HG3 0.01 -0.04 -0.29 -0.04 2.34 1.97 1spxA1 LYS 7 H 0.04 0.48 -0.28 -0.55 8.42 8.11 1spxA1 LYS 7 HA 0.04 0.16 0.84 -0.75 4.32 4.60 1spxA1 LYS 7 HB2 0.14 0.14 0.01 -0.04 1.87 2.12 1spxA1 LYS 7 HB3 0.08 -0.08 -0.05 -0.04 1.79 1.70 1spxA1 LYS 7 HG2 0.11 0.13 -0.47 -0.04 1.46 1.18 1spxA1 LYS 7 HG3 0.25 -0.10 -0.07 -0.04 1.46 1.50 1spxA1 LYS 7 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 1spxA1 LYS 7 HD3 0.06 0.14 -0.13 -0.04 1.68 1.71 1spxA1 LYS 7 HE2 0.05 0.03 -0.07 -0.04 2.99 2.96 1spxA1 LYS 7 HE3 0.09 -0.09 0.00 -0.04 2.99 2.95 1spxA1 VAL 8 H 0.01 0.14 0.16 -0.55 8.24 7.99 1spxA1 VAL 8 HA -0.15 0.26 1.12 -0.75 4.13 4.61 1spxA1 VAL 8 HB 0.03 -0.19 0.04 -0.04 2.12 1.96 1spxA1 VAL 8 HG13 0.05 0.06 -0.00 -0.04 0.97 1.04 1spxA1 VAL 8 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.71 1spxA1 ALA 9 H -0.09 0.54 0.16 -0.55 8.40 8.47 1spxA1 ALA 9 HA -0.05 0.27 1.23 -0.75 4.34 5.03 1spxA1 ALA 9 HB3 -0.15 -0.00 -0.16 -0.04 1.41 1.06 1spxA1 ILE 10 H -0.07 0.74 0.42 -0.55 8.25 8.80 1spxA1 ILE 10 HA -0.03 0.18 1.03 -0.75 4.18 4.61 1spxA1 ILE 10 HB -0.03 -0.01 0.21 -0.04 1.89 2.02 1spxA1 ILE 10 HG12 0.01 0.04 -0.00 -0.04 1.49 1.50 1spxA1 ILE 10 HG13 0.01 0.02 -0.14 -0.04 1.21 1.06 1spxA1 ILE 10 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1spxA1 ILE 10 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1spxA1 ILE 11 H -0.07 0.79 0.28 -0.55 8.25 8.70 1spxA1 ILE 11 HA -0.13 0.19 1.07 -0.75 4.18 4.55 1spxA1 ILE 11 HB -0.10 -0.06 0.19 -0.04 1.89 1.88 1spxA1 ILE 11 HG12 -0.20 0.02 -0.34 -0.04 1.49 0.94 1spxA1 ILE 11 HG13 -0.25 -0.01 -0.17 -0.04 1.21 0.74 1spxA1 ILE 11 HG23 -0.13 0.04 -0.03 -0.04 0.93 0.76 1spxA1 ILE 11 HD13 -0.53 0.04 -0.26 -0.04 0.88 0.09 1spxA1 THR 12 H -0.06 0.45 0.22 -0.55 8.28 8.34 1spxA1 THR 12 HA -0.04 0.09 0.66 -0.75 4.39 4.36 1spxA1 THR 12 HB -0.03 -0.10 0.03 -0.04 4.32 4.18 1spxA1 THR 12 HG23 -0.03 0.04 -0.06 -0.04 1.22 1.12 1spxA1 GLY 13 H -0.03 0.10 0.17 -0.55 8.43 8.13 1spxA1 GLY 13 HA2 -0.02 -0.12 0.46 -0.51 4.01 3.82 1spxA1 GLY 13 HA3 -0.01 0.36 0.52 -0.51 4.01 4.36 1spxA1 SER 14 H -0.02 0.27 -0.18 -0.55 8.46 7.98 1spxA1 SER 14 HA -0.02 -0.00 0.49 -0.75 4.49 4.21 1spxA1 SER 14 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 1spxA1 SER 14 HB3 -0.05 0.12 -0.09 -0.04 3.93 3.87 1spxA1 SER 15 H 0.00 0.05 -0.40 -0.55 8.46 7.56 1spxA1 SER 15 HA 0.01 0.22 0.47 -0.75 4.49 4.44 1spxA1 SER 15 HB2 0.04 -0.06 -0.13 -0.04 3.95 3.77 1spxA1 SER 15 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.80 1spxA1 ASN 16 H 0.01 0.23 -0.29 -0.55 8.53 7.93 1spxA1 ASN 16 HA 0.02 0.23 0.46 -0.75 4.76 4.71 1spxA1 ASN 16 HB2 0.02 0.02 0.12 -0.04 2.88 2.99 1spxA1 ASN 16 HB3 0.03 0.07 -0.30 -0.04 2.79 2.54 1spxA1 ASN 16 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1spxA1 ASN 16 HD22 0.01 0.01 -0.08 -0.04 7.74 7.63 1spxA1 GLY 17 H 0.01 0.46 0.13 -0.55 8.43 8.48 1spxA1 GLY 17 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1spxA1 GLY 17 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 1spxA1 ILE 18 H 0.01 0.15 0.18 -0.55 8.25 8.04 1spxA1 ILE 18 HA 0.02 0.03 0.43 -0.75 4.18 3.91 1spxA1 ILE 18 HB 0.01 0.01 0.17 -0.04 1.89 2.05 1spxA1 ILE 18 HG12 0.01 -0.04 0.11 -0.04 1.49 1.52 1spxA1 ILE 18 HG13 0.02 0.10 0.02 -0.04 1.21 1.31 1spxA1 ILE 18 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 1spxA1 ILE 18 HD13 0.02 -0.03 0.00 -0.04 0.88 0.84 1spxA1 GLY 19 H -0.00 0.19 0.07 -0.55 8.43 8.15 1spxA1 GLY 19 HA2 -0.03 0.04 0.32 -0.51 4.01 3.82 1spxA1 GLY 19 HA3 -0.02 0.29 0.26 -0.51 4.01 4.02 1spxA1 ARG 20 H 0.00 0.42 -0.49 -0.55 8.46 7.84 1spxA1 ARG 20 HA 0.00 0.16 0.40 -0.75 4.34 4.14 1spxA1 ARG 20 HB2 0.01 -0.08 -0.35 -0.04 1.90 1.44 1spxA1 ARG 20 HB3 0.01 0.05 -0.23 -0.04 1.80 1.59 1spxA1 ARG 20 HG2 0.02 -0.01 -0.24 -0.04 1.67 1.40 1spxA1 ARG 20 HG3 0.01 -0.00 -0.04 -0.04 1.67 1.61 1spxA1 ARG 20 HD2 0.01 -0.01 -0.16 -0.04 3.22 3.02 1spxA1 ARG 20 HD3 0.01 0.05 -0.25 -0.04 3.22 2.99 1spxA1 ALA 21 H 0.02 0.60 -0.11 -0.55 8.40 8.36 1spxA1 ALA 21 HA 0.04 0.04 0.35 -0.75 4.34 4.02 1spxA1 ALA 21 HB3 0.04 0.01 -0.10 -0.04 1.41 1.31 1spxA1 THR 22 H 0.02 0.58 -0.26 -0.55 8.28 8.07 1spxA1 THR 22 HA 0.15 -0.01 0.39 -0.75 4.39 4.17 1spxA1 THR 22 HB -0.08 0.13 0.08 -0.04 4.32 4.40 1spxA1 THR 22 HG23 -0.26 -0.00 -0.14 -0.04 1.22 0.78 1spxA1 ALA 23 H -0.02 0.50 -0.15 -0.55 8.40 8.18 1spxA1 ALA 23 HA -0.06 0.02 0.33 -0.75 4.34 3.88 1spxA1 ALA 23 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 1spxA1 VAL 24 H 0.04 0.46 -0.21 -0.55 8.24 7.99 1spxA1 VAL 24 HA 0.05 0.05 0.36 -0.75 4.13 3.83 1spxA1 VAL 24 HB 0.05 0.03 0.08 -0.04 2.12 2.24 1spxA1 VAL 24 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 1spxA1 VAL 24 HG23 0.03 0.04 -0.08 -0.04 0.95 0.90 1spxA1 LEU 25 H 0.12 0.50 -0.20 -0.55 8.37 8.24 1spxA1 LEU 25 HA 0.09 0.03 0.36 -0.75 4.35 4.07 1spxA1 LEU 25 HB2 0.12 -0.03 0.06 -0.04 1.64 1.75 1spxA1 LEU 25 HB3 0.26 0.06 0.12 -0.04 1.64 2.04 1spxA1 LEU 25 HG 0.07 0.05 -0.29 -0.04 1.64 1.43 1spxA1 LEU 25 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1spxA1 LEU 25 HD23 0.12 -0.01 -0.24 -0.04 0.89 0.72 1spxA1 PHE 26 H 0.44 0.65 -0.08 -0.55 8.34 8.80 1spxA1 PHE 26 HA 0.08 0.04 0.30 -0.75 4.62 4.30 1spxA1 PHE 26 HB2 -0.08 0.08 0.04 -0.04 3.15 3.14 1spxA1 PHE 26 HB3 -0.16 -0.02 -0.16 -0.04 3.06 2.68 1spxA1 PHE 26 HD2 -0.32 0.08 -0.06 -0.04 7.28 6.95 1spxA1 PHE 26 HE2 -0.34 -0.01 -0.15 -0.04 7.38 6.84 1spxA1 PHE 26 HZ -0.14 0.05 -0.37 -0.04 7.32 6.81 1spxA1 ALA 27 H 0.14 0.51 -0.28 -0.55 8.40 8.22 1spxA1 ALA 27 HA 0.05 0.24 0.43 -0.75 4.34 4.30 1spxA1 ALA 27 HB3 0.04 -0.01 0.07 -0.04 1.41 1.48 1spxA1 ARG 28 H 0.07 0.57 -0.13 -0.55 8.46 8.42 1spxA1 ARG 28 HA 0.03 0.02 0.39 -0.75 4.34 4.03 1spxA1 ARG 28 HB2 0.05 0.09 0.15 -0.04 1.90 2.15 1spxA1 ARG 28 HB3 0.03 -0.08 0.07 -0.04 1.80 1.77 1spxA1 ARG 28 HG2 0.03 0.00 0.06 -0.04 1.67 1.72 1spxA1 ARG 28 HG3 0.05 0.19 0.13 -0.04 1.67 2.00 1spxA1 ARG 28 HD2 0.03 -0.08 -0.04 -0.04 3.22 3.10 1spxA1 ARG 28 HD3 0.04 -0.06 -0.14 -0.04 3.22 3.02 1spxA1 GLU 29 H 0.09 0.26 -0.64 -0.55 8.60 7.76 1spxA1 GLU 29 HA 0.02 -0.01 0.53 -0.75 4.29 4.07 1spxA1 GLU 29 HB2 0.24 0.05 0.09 -0.04 2.09 2.43 1spxA1 GLU 29 HB3 0.08 0.22 0.12 -0.04 1.99 2.36 1spxA1 GLU 29 HG2 0.05 0.12 -0.05 -0.04 2.34 2.42 1spxA1 GLU 29 HG3 0.08 -0.15 -0.15 -0.04 2.34 2.07 1spxA1 GLY 30 H 0.05 0.49 -0.49 -0.55 8.43 7.94 1spxA1 GLY 30 HA2 0.02 -0.06 0.27 -0.51 4.01 3.73 1spxA1 GLY 30 HA3 0.03 0.11 0.57 -0.51 4.01 4.21 1spxA1 ALA 31 H 0.10 0.39 -0.09 -0.55 8.40 8.25 1spxA1 ALA 31 HA 0.01 0.26 0.73 -0.75 4.34 4.59 1spxA1 ALA 31 HB3 0.07 -0.08 -0.14 -0.04 1.41 1.22 1spxA1 LYS 32 H -0.17 0.65 0.44 -0.55 8.42 8.79 1spxA1 LYS 32 HA -0.35 0.17 0.66 -0.75 4.32 4.05 1spxA1 LYS 32 HB2 -0.77 -0.10 0.23 -0.04 1.87 1.19 1spxA1 LYS 32 HB3 -1.63 0.01 -0.00 -0.04 1.79 0.13 1spxA1 LYS 32 HG2 -0.23 0.04 0.03 -0.04 1.46 1.26 1spxA1 LYS 32 HG3 -0.39 0.00 -0.01 -0.04 1.46 1.03 1spxA1 LYS 32 HD2 -0.35 0.03 -0.02 -0.04 1.69 1.31 1spxA1 LYS 32 HD3 -0.18 0.04 -0.08 -0.04 1.68 1.41 1spxA1 LYS 32 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 1spxA1 LYS 32 HE3 -0.01 -0.08 -0.06 -0.04 2.99 2.80 1spxA1 VAL 33 H -0.14 0.69 0.38 -0.55 8.24 8.63 1spxA1 VAL 33 HA -0.07 0.25 0.55 -0.75 4.13 4.11 1spxA1 VAL 33 HB -0.04 -0.07 -0.10 -0.04 2.12 1.87 1spxA1 VAL 33 HG13 -0.01 0.05 -0.27 -0.04 0.97 0.69 1spxA1 VAL 33 HG23 0.02 0.02 0.01 -0.04 0.95 0.95 1spxA1 THR 34 H 0.03 0.73 0.48 -0.55 8.28 8.96 1spxA1 THR 34 HA 0.12 0.24 1.11 -0.75 4.39 5.11 1spxA1 THR 34 HB 0.06 -0.05 0.27 -0.04 4.32 4.55 1spxA1 THR 34 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 1spxA1 ILE 35 H 0.03 0.49 0.29 -0.55 8.25 8.52 1spxA1 ILE 35 HA -0.02 0.24 0.94 -0.75 4.18 4.59 1spxA1 ILE 35 HB -0.00 -0.06 0.01 -0.04 1.89 1.79 1spxA1 ILE 35 HG12 0.02 0.13 -0.06 -0.04 1.49 1.55 1spxA1 ILE 35 HG13 0.01 -0.17 -0.11 -0.04 1.21 0.90 1spxA1 ILE 35 HG23 -0.00 0.03 -0.14 -0.04 0.93 0.77 1spxA1 ILE 35 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 1spxA1 THR 36 H -0.02 0.22 0.27 -0.55 8.28 8.20 1spxA1 THR 36 HA -0.02 0.22 0.73 -0.75 4.39 4.56 1spxA1 THR 36 HB -0.02 0.16 -0.18 -0.04 4.32 4.24 1spxA1 THR 36 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 1spxA1 GLY 37 H -0.03 0.62 0.42 -0.55 8.43 8.89 1spxA1 GLY 37 HA2 -0.06 0.01 0.49 -0.51 4.01 3.94 1spxA1 GLY 37 HA3 -0.04 0.01 0.44 -0.51 4.01 3.90 1spxA1 ARG 38 H -0.20 0.10 0.21 -0.55 8.46 8.02 1spxA1 ARG 38 HA -0.10 0.16 0.67 -0.75 4.34 4.32 1spxA1 ARG 38 HB2 -0.49 0.01 0.07 -0.04 1.90 1.45 1spxA1 ARG 38 HB3 -0.16 0.04 0.05 -0.04 1.80 1.69 1spxA1 ARG 38 HG2 -0.10 0.12 -0.12 -0.04 1.67 1.52 1spxA1 ARG 38 HG3 -0.15 -0.07 0.13 -0.04 1.67 1.54 1spxA1 ARG 38 HD2 -0.08 -0.05 0.07 -0.04 3.22 3.11 1spxA1 ARG 38 HD3 -0.14 0.05 0.04 -0.04 3.22 3.12 1spxA1 HIS 39 H -0.20 0.04 -0.02 -0.55 8.41 7.69 1spxA1 HIS 39 HA -0.00 0.21 0.79 -0.75 4.63 4.87 1spxA1 HIS 39 HB2 -0.00 -0.02 0.20 -0.04 3.26 3.41 1spxA1 HIS 39 HB3 -0.00 0.00 0.09 -0.04 3.20 3.25 1spxA1 HIS 39 HD2 -0.00 0.02 0.04 -0.04 6.97 6.98 1spxA1 HIS 39 HE1 -0.00 0.06 -0.03 -0.04 7.75 7.74 1spxA1 ALA 40 H 0.06 0.34 0.10 -0.55 8.40 8.35 1spxA1 ALA 40 HA 0.02 0.08 0.25 -0.75 4.34 3.94 1spxA1 ALA 40 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 1spxA1 GLU 41 H 0.04 0.09 -0.16 -0.55 8.60 8.03 1spxA1 GLU 41 HA 0.02 0.14 0.43 -0.75 4.29 4.13 1spxA1 GLU 41 HB2 0.01 -0.03 0.03 -0.04 2.09 2.05 1spxA1 GLU 41 HB3 0.01 0.09 0.01 -0.04 1.99 2.05 1spxA1 GLU 41 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 1spxA1 GLU 41 HG3 0.02 -0.08 0.05 -0.04 2.34 2.29 1spxA1 ARG 42 H 0.06 0.06 -0.20 -0.55 8.46 7.83 1spxA1 ARG 42 HA 0.02 0.11 0.48 -0.75 4.34 4.20 1spxA1 ARG 42 HB2 0.10 -0.02 0.14 -0.04 1.90 2.08 1spxA1 ARG 42 HB3 0.05 0.28 0.08 -0.04 1.80 2.17 1spxA1 ARG 42 HG2 0.00 -0.11 0.04 -0.04 1.67 1.56 1spxA1 ARG 42 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 1spxA1 ARG 42 HD2 0.01 0.08 0.05 -0.04 3.22 3.32 1spxA1 ARG 42 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1spxA1 LEU 43 H 0.04 0.41 -0.19 -0.55 8.37 8.09 1spxA1 LEU 43 HA 0.02 0.07 0.34 -0.75 4.35 4.03 1spxA1 LEU 43 HB2 0.02 -0.06 -0.13 -0.04 1.64 1.43 1spxA1 LEU 43 HB3 0.02 0.12 -0.03 -0.04 1.64 1.70 1spxA1 LEU 43 HG 0.01 0.04 -0.27 -0.04 1.64 1.38 1spxA1 LEU 43 HD13 0.00 -0.01 -0.37 -0.04 0.93 0.51 1spxA1 LEU 43 HD23 -0.00 0.00 -0.31 -0.04 0.89 0.53 1spxA1 GLU 44 H 0.02 0.56 -0.13 -0.55 8.60 8.50 1spxA1 GLU 44 HA 0.01 0.03 0.38 -0.75 4.29 3.97 1spxA1 GLU 44 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1spxA1 GLU 44 HB3 0.01 0.08 0.11 -0.04 1.99 2.14 1spxA1 GLU 44 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.29 1spxA1 GLU 44 HG3 0.01 -0.00 -0.12 -0.04 2.34 2.19 1spxA1 GLU 45 H 0.02 0.35 -0.43 -0.55 8.60 7.99 1spxA1 GLU 45 HA 0.01 0.00 0.37 -0.75 4.29 3.92 1spxA1 GLU 45 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1spxA1 GLU 45 HB3 0.01 0.31 0.19 -0.04 1.99 2.46 1spxA1 GLU 45 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1spxA1 GLU 45 HG3 0.01 0.01 -0.20 -0.04 2.34 2.12 1spxA1 THR 46 H 0.02 0.33 -0.32 -0.55 8.28 7.76 1spxA1 THR 46 HA 0.02 0.01 0.40 -0.75 4.39 4.06 1spxA1 THR 46 HB 0.01 0.14 0.16 -0.04 4.32 4.59 1spxA1 THR 46 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.10 1spxA1 ARG 47 H 0.02 0.43 -0.10 -0.55 8.46 8.25 1spxA1 ARG 47 HA 0.02 0.04 0.35 -0.75 4.34 4.00 1spxA1 ARG 47 HB2 0.02 -0.03 0.06 -0.04 1.90 1.90 1spxA1 ARG 47 HB3 0.02 0.13 0.19 -0.04 1.80 2.10 1spxA1 ARG 47 HG2 0.02 -0.01 -0.21 -0.04 1.67 1.43 1spxA1 ARG 47 HG3 0.03 0.02 -0.01 -0.04 1.67 1.66 1spxA1 ARG 47 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1spxA1 ARG 47 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1spxA1 GLN 48 H 0.01 0.66 -0.16 -0.55 8.47 8.44 1spxA1 GLN 48 HA 0.01 -0.00 0.39 -0.75 4.36 4.01 1spxA1 GLN 48 HB2 0.01 0.12 0.13 -0.04 2.15 2.37 1spxA1 GLN 48 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 1spxA1 GLN 48 HG2 0.01 0.14 0.00 -0.04 2.40 2.52 1spxA1 GLN 48 HG3 0.01 -0.06 -0.03 -0.04 2.39 2.27 1spxA1 GLN 48 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1spxA1 GLN 48 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.62 1spxA1 GLN 49 H 0.02 0.46 -0.26 -0.55 8.47 8.15 1spxA1 GLN 49 HA 0.02 0.00 0.45 -0.75 4.36 4.07 1spxA1 GLN 49 HB2 0.02 0.15 0.12 -0.04 2.15 2.39 1spxA1 GLN 49 HB3 0.02 -0.05 0.02 -0.04 2.02 1.96 1spxA1 GLN 49 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 1spxA1 GLN 49 HG3 0.01 0.29 0.09 -0.04 2.39 2.74 1spxA1 GLN 49 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.82 1spxA1 GLN 49 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1spxA1 ILE 50 H 0.02 0.42 -0.27 -0.55 8.25 7.87 1spxA1 ILE 50 HA 0.03 0.05 0.44 -0.75 4.18 3.94 1spxA1 ILE 50 HB 0.03 0.13 0.14 -0.04 1.89 2.15 1spxA1 ILE 50 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.32 1spxA1 ILE 50 HG13 0.02 0.18 -0.04 -0.04 1.21 1.33 1spxA1 ILE 50 HG23 0.03 0.01 -0.20 -0.04 0.93 0.72 1spxA1 ILE 50 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.66 1spxA1 LEU 51 H 0.02 0.56 -0.01 -0.55 8.37 8.40 1spxA1 LEU 51 HA 0.02 0.25 0.40 -0.75 4.35 4.27 1spxA1 LEU 51 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 1spxA1 LEU 51 HB3 0.02 -0.05 0.01 -0.04 1.64 1.57 1spxA1 LEU 51 HG 0.02 0.19 0.00 -0.04 1.64 1.82 1spxA1 LEU 51 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.82 1spxA1 LEU 51 HD23 0.02 0.01 -0.06 -0.04 0.89 0.83 1spxA1 ALA 52 H 0.02 0.64 -0.15 -0.55 8.40 8.36 1spxA1 ALA 52 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 1spxA1 ALA 52 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1spxA1 ALA 53 H 0.02 0.34 -0.58 -0.55 8.40 7.64 1spxA1 ALA 53 HA 0.02 -0.01 0.48 -0.75 4.34 4.07 1spxA1 ALA 53 HB3 0.02 0.03 0.13 -0.04 1.41 1.56 1spxA1 GLY 54 H 0.02 0.52 -0.62 -0.55 8.43 7.80 1spxA1 GLY 54 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 1spxA1 GLY 54 HA3 0.01 0.07 0.62 -0.51 4.01 4.20 1spxA1 VAL 55 H 0.02 0.31 -0.07 -0.55 8.24 7.95 1spxA1 VAL 55 HA 0.02 0.11 0.58 -0.75 4.13 4.08 1spxA1 VAL 55 HB 0.02 -0.04 -0.19 -0.04 2.12 1.88 1spxA1 VAL 55 HG13 0.02 0.04 -0.14 -0.04 0.97 0.86 1spxA1 VAL 55 HG23 0.03 0.00 -0.23 -0.04 0.95 0.71 1spxA1 SER 56 H 0.02 0.17 0.15 -0.55 8.46 8.25 1spxA1 SER 56 HA 0.02 0.06 0.44 -0.75 4.49 4.26 1spxA1 SER 56 HB2 0.02 0.10 0.14 -0.04 3.95 4.16 1spxA1 SER 56 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 1spxA1 GLU 57 H 0.03 0.15 0.19 -0.55 8.60 8.42 1spxA1 GLU 57 HA 0.04 0.12 0.37 -0.75 4.29 4.06 1spxA1 GLU 57 HB2 0.03 0.02 0.11 -0.04 2.09 2.20 1spxA1 GLU 57 HB3 0.02 0.02 0.13 -0.04 1.99 2.13 1spxA1 GLU 57 HG2 0.02 -0.03 0.10 -0.04 2.34 2.39 1spxA1 GLU 57 HG3 0.03 0.05 -0.16 -0.04 2.34 2.22 1spxA1 GLN 58 H 0.05 -0.01 -0.41 -0.55 8.47 7.55 1spxA1 GLN 58 HA 0.08 0.11 0.46 -0.75 4.36 4.25 1spxA1 GLN 58 HB2 0.06 -0.00 -0.02 -0.04 2.15 2.15 1spxA1 GLN 58 HB3 0.08 0.08 0.04 -0.04 2.02 2.19 1spxA1 GLN 58 HG2 0.04 -0.11 0.02 -0.04 2.40 2.31 1spxA1 GLN 58 HG3 0.04 0.03 0.02 -0.04 2.39 2.43 1spxA1 GLN 58 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1spxA1 GLN 58 HE22 0.03 -0.07 -0.05 -0.04 7.69 7.56 1spxA1 ASN 59 H 0.06 0.41 -0.39 -0.55 8.53 8.07 1spxA1 ASN 59 HA 0.03 0.16 0.60 -0.75 4.76 4.80 1spxA1 ASN 59 HB2 0.01 0.10 0.04 -0.04 2.88 3.00 1spxA1 ASN 59 HB3 -0.06 0.10 0.18 -0.04 2.79 2.97 1spxA1 ASN 59 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1spxA1 ASN 59 HD22 -0.01 0.13 -0.03 -0.04 7.74 7.78 1spxA1 VAL 60 H 0.14 0.35 -0.50 -0.55 8.24 7.69 1spxA1 VAL 60 HA 0.15 0.33 1.09 -0.75 4.13 4.95 1spxA1 VAL 60 HB 0.07 0.02 0.07 -0.04 2.12 2.23 1spxA1 VAL 60 HG13 0.05 -0.05 -0.19 -0.04 0.97 0.74 1spxA1 VAL 60 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 1spxA1 ASN 61 H 0.20 0.70 0.33 -0.55 8.53 9.21 1spxA1 ASN 61 HA 0.01 0.13 0.87 -0.75 4.76 5.01 1spxA1 ASN 61 HB2 -0.25 0.10 -0.10 -0.04 2.88 2.59 1spxA1 ASN 61 HB3 0.13 0.01 0.12 -0.04 2.79 3.01 1spxA1 ASN 61 HD21 -0.08 -0.08 -0.27 -0.04 7.03 6.55 1spxA1 ASN 61 HD22 -0.04 0.00 -0.13 -0.04 7.74 7.53 1spxA1 SER 62 H 0.00 0.21 0.08 -0.55 8.46 8.21 1spxA1 SER 62 HA 0.01 0.18 0.83 -0.75 4.49 4.76 1spxA1 SER 62 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 1spxA1 SER 62 HB3 0.00 -0.09 -0.12 -0.04 3.93 3.69 1spxA1 VAL 63 H -0.01 0.62 0.28 -0.55 8.24 8.58 1spxA1 VAL 63 HA -0.02 0.19 0.99 -0.75 4.13 4.54 1spxA1 VAL 63 HB -0.02 -0.04 0.11 -0.04 2.12 2.12 1spxA1 VAL 63 HG13 -0.03 -0.03 -0.33 -0.04 0.97 0.54 1spxA1 VAL 63 HG23 -0.03 0.06 -0.26 -0.04 0.95 0.68 1spxA1 VAL 64 H -0.02 0.24 0.07 -0.55 8.24 7.99 1spxA1 VAL 64 HA -0.02 0.24 0.79 -0.75 4.13 4.38 1spxA1 VAL 64 HB -0.01 0.02 0.18 -0.04 2.12 2.27 1spxA1 VAL 64 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.79 1spxA1 VAL 64 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 1spxA1 ALA 65 H -0.04 0.47 0.20 -0.55 8.40 8.48 1spxA1 ALA 65 HA -0.03 0.09 0.47 -0.75 4.34 4.11 1spxA1 ALA 65 HB3 -0.03 0.03 -0.19 -0.04 1.41 1.19 1spxA1 ASP 66 H -0.03 0.21 0.10 -0.55 8.40 8.13 1spxA1 ASP 66 HA -0.05 0.10 0.71 -0.75 4.63 4.64 1spxA1 ASP 66 HB2 -0.04 0.10 0.11 -0.04 2.71 2.84 1spxA1 ASP 66 HB3 -0.03 -0.03 0.24 -0.04 2.70 2.83 1spxA1 VAL 67 H -0.04 0.22 0.09 -0.55 8.24 7.95 1spxA1 VAL 67 HA -0.03 0.11 0.21 -0.75 4.13 3.67 1spxA1 VAL 67 HB -0.04 -0.01 0.04 -0.04 2.12 2.07 1spxA1 VAL 67 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.76 1spxA1 VAL 67 HG23 -0.03 0.04 -0.00 -0.04 0.95 0.91 1spxA1 THR 68 H -0.03 -0.06 -0.53 -0.55 8.28 7.11 1spxA1 THR 68 HA -0.04 0.20 0.60 -0.75 4.39 4.41 1spxA1 THR 68 HB -0.04 0.05 0.03 -0.04 4.32 4.32 1spxA1 THR 68 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.06 1spxA1 THR 69 H -0.03 0.40 -0.19 -0.55 8.28 7.91 1spxA1 THR 69 HA -0.02 0.27 0.89 -0.75 4.39 4.77 1spxA1 THR 69 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 1spxA1 THR 69 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1spxA1 ASP 70 H -0.02 0.20 0.16 -0.55 8.40 8.19 1spxA1 ASP 70 HA -0.02 0.16 0.36 -0.75 4.63 4.38 1spxA1 ASP 70 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 1spxA1 ASP 70 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 1spxA1 ALA 71 H -0.02 0.06 -0.12 -0.55 8.40 7.77 1spxA1 ALA 71 HA -0.01 0.15 0.40 -0.75 4.34 4.12 1spxA1 ALA 71 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 1spxA1 GLY 72 H -0.02 0.04 -0.26 -0.55 8.43 7.65 1spxA1 GLY 72 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 1spxA1 GLY 72 HA3 -0.03 0.15 0.16 -0.51 4.01 3.78 1spxA1 GLN 73 H -0.02 0.56 -0.21 -0.55 8.47 8.26 1spxA1 GLN 73 HA -0.02 -0.01 0.32 -0.75 4.36 3.89 1spxA1 GLN 73 HB2 -0.01 0.11 0.10 -0.04 2.15 2.31 1spxA1 GLN 73 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1spxA1 GLN 73 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 1spxA1 GLN 73 HG3 -0.02 0.03 -0.03 -0.04 2.39 2.33 1spxA1 GLN 73 HE21 -0.03 -0.07 -0.20 -0.04 6.97 6.64 1spxA1 GLN 73 HE22 -0.03 0.24 -0.14 -0.04 7.69 7.72 1spxA1 ASP 74 H -0.01 0.53 -0.14 -0.55 8.40 8.23 1spxA1 ASP 74 HA -0.01 0.06 0.37 -0.75 4.63 4.29 1spxA1 ASP 74 HB2 -0.01 0.02 0.11 -0.04 2.71 2.78 1spxA1 ASP 74 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1spxA1 GLU 75 H -0.02 0.57 -0.24 -0.55 8.60 8.36 1spxA1 GLU 75 HA -0.03 0.01 0.41 -0.75 4.29 3.92 1spxA1 GLU 75 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.09 1spxA1 GLU 75 HB3 -0.03 0.07 0.13 -0.04 1.99 2.13 1spxA1 GLU 75 HG2 -0.03 -0.03 -0.10 -0.04 2.34 2.15 1spxA1 GLU 75 HG3 -0.03 0.01 -0.32 -0.04 2.34 1.95 1spxA1 ILE 76 H -0.03 0.63 -0.13 -0.55 8.25 8.18 1spxA1 ILE 76 HA -0.03 -0.01 0.30 -0.75 4.18 3.68 1spxA1 ILE 76 HB -0.02 0.16 0.11 -0.04 1.89 2.10 1spxA1 ILE 76 HG12 -0.03 -0.03 -0.09 -0.04 1.49 1.30 1spxA1 ILE 76 HG13 -0.03 0.17 -0.06 -0.04 1.21 1.25 1spxA1 ILE 76 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1spxA1 ILE 76 HD13 -0.03 -0.05 -0.19 -0.04 0.88 0.58 1spxA1 LEU 77 H -0.03 0.49 -0.23 -0.55 8.37 8.05 1spxA1 LEU 77 HA -0.05 0.06 0.45 -0.75 4.35 4.05 1spxA1 LEU 77 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.57 1spxA1 LEU 77 HB3 -0.03 0.04 0.08 -0.04 1.64 1.69 1spxA1 LEU 77 HG -0.16 -0.02 -0.25 -0.04 1.64 1.18 1spxA1 LEU 77 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1spxA1 LEU 77 HD23 0.08 0.01 -0.16 -0.04 0.89 0.78 1spxA1 SER 78 H -0.05 0.85 0.05 -0.55 8.46 8.77 1spxA1 SER 78 HA -0.07 0.04 0.39 -0.75 4.49 4.09 1spxA1 SER 78 HB2 -0.04 -0.05 0.03 -0.04 3.95 3.84 1spxA1 SER 78 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 1spxA1 THR 79 H -0.06 0.62 -0.15 -0.55 8.28 8.13 1spxA1 THR 79 HA -0.10 0.02 0.42 -0.75 4.39 3.97 1spxA1 THR 79 HB -0.11 -0.03 -0.02 -0.04 4.32 4.12 1spxA1 THR 79 HG23 -0.06 -0.01 0.02 -0.04 1.22 1.13 1spxA1 THR 80 H -0.08 0.32 -0.36 -0.55 8.28 7.61 1spxA1 THR 80 HA -0.20 0.06 0.46 -0.75 4.39 3.96 1spxA1 THR 80 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 1spxA1 THR 80 HG23 -0.05 0.03 0.14 -0.04 1.22 1.31 1spxA1 LEU 81 H -0.10 0.50 -0.13 -0.55 8.37 8.09 1spxA1 LEU 81 HA -0.03 0.05 0.27 -0.75 4.35 3.89 1spxA1 LEU 81 HB2 -0.12 0.05 0.05 -0.04 1.64 1.59 1spxA1 LEU 81 HB3 -0.09 0.00 -0.09 -0.04 1.64 1.43 1spxA1 LEU 81 HG -0.23 0.12 -0.03 -0.04 1.64 1.46 1spxA1 LEU 81 HD13 -0.67 -0.02 -0.09 -0.04 0.93 0.10 1spxA1 LEU 81 HD23 -0.17 0.02 -0.25 -0.04 0.89 0.45 1spxA1 GLY 82 H -0.10 0.43 -0.26 -0.55 8.43 7.95 1spxA1 GLY 82 HA2 -0.05 0.03 0.42 -0.51 4.01 3.89 1spxA1 GLY 82 HA3 -0.09 -0.00 0.29 -0.51 4.01 3.71 1spxA1 LYS 83 H -0.25 0.49 -0.09 -0.55 8.42 8.01 1spxA1 LYS 83 HA -0.17 0.04 0.49 -0.75 4.32 3.92 1spxA1 LYS 83 HB2 -0.96 0.08 0.10 -0.04 1.87 1.04 1spxA1 LYS 83 HB3 -0.62 0.01 0.00 -0.04 1.79 1.15 1spxA1 LYS 83 HG2 -0.19 -0.07 0.02 -0.04 1.46 1.17 1spxA1 LYS 83 HG3 -0.26 0.10 0.12 -0.04 1.46 1.38 1spxA1 LYS 83 HD2 -0.34 -0.02 -0.02 -0.04 1.69 1.27 1spxA1 LYS 83 HD3 -0.24 0.05 0.00 -0.04 1.68 1.45 1spxA1 LYS 83 HE2 -0.10 -0.03 0.02 -0.04 2.99 2.83 1spxA1 LYS 83 HE3 -0.12 -0.04 0.01 -0.04 2.99 2.79 1spxA1 PHE 84 H -0.18 0.48 -0.13 -0.55 8.34 7.96 1spxA1 PHE 84 HA -0.00 0.19 0.91 -0.75 4.62 4.96 1spxA1 PHE 84 HB2 -0.01 0.18 0.09 -0.04 3.15 3.37 1spxA1 PHE 84 HB3 0.00 -0.06 0.09 -0.04 3.06 3.05 1spxA1 PHE 84 HD2 -0.01 0.05 -0.12 -0.04 7.28 7.16 1spxA1 PHE 84 HE2 -0.01 0.11 -0.24 -0.04 7.38 7.20 1spxA1 PHE 84 HZ -0.00 -0.08 -0.58 -0.04 7.32 6.62 1spxA1 GLY 85 H 0.03 0.30 -0.21 -0.55 8.43 8.01 1spxA1 GLY 85 HA2 0.02 0.12 0.40 -0.51 4.01 4.05 1spxA1 GLY 85 HA3 0.06 0.03 0.39 -0.51 4.01 3.97 1spxA1 LYS 86 H 0.10 0.27 -0.44 -0.55 8.42 7.79 1spxA1 LYS 86 HA 0.05 0.06 0.48 -0.75 4.32 4.15 1spxA1 LYS 86 HB2 0.06 -0.04 0.08 -0.04 1.87 1.92 1spxA1 LYS 86 HB3 0.05 0.12 -0.19 -0.04 1.79 1.73 1spxA1 LYS 86 HG2 0.06 0.13 -0.17 -0.04 1.46 1.44 1spxA1 LYS 86 HG3 0.05 -0.10 -0.40 -0.04 1.46 0.98 1spxA1 LYS 86 HD2 0.04 0.00 -0.08 -0.04 1.69 1.61 1spxA1 LYS 86 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.59 1spxA1 LYS 86 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 1spxA1 LYS 86 HE3 0.03 -0.16 -0.08 -0.04 2.99 2.74 1spxA1 LEU 87 H 0.07 0.32 0.08 -0.55 8.37 8.29 1spxA1 LEU 87 HA 0.04 0.12 0.75 -0.75 4.35 4.51 1spxA1 LEU 87 HB2 0.01 0.02 -0.22 -0.04 1.64 1.40 1spxA1 LEU 87 HB3 0.07 -0.03 -0.07 -0.04 1.64 1.57 1spxA1 LEU 87 HG 0.04 0.02 -0.45 -0.04 1.64 1.21 1spxA1 LEU 87 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 1spxA1 LEU 87 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 1spxA1 ASP 88 H 0.02 0.55 0.35 -0.55 8.40 8.78 1spxA1 ASP 88 HA 0.04 0.23 1.01 -0.75 4.63 5.16 1spxA1 ASP 88 HB2 0.03 -0.03 0.20 -0.04 2.71 2.87 1spxA1 ASP 88 HB3 0.05 0.06 0.08 -0.04 2.70 2.86 1spxA1 ILE 89 H 0.00 0.47 0.43 -0.55 8.25 8.61 1spxA1 ILE 89 HA 0.01 0.38 1.19 -0.75 4.18 5.01 1spxA1 ILE 89 HB -0.05 -0.11 0.02 -0.04 1.89 1.71 1spxA1 ILE 89 HG12 0.06 0.14 -0.08 -0.04 1.49 1.56 1spxA1 ILE 89 HG13 0.04 -0.16 -0.57 -0.04 1.21 0.49 1spxA1 ILE 89 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.61 1spxA1 ILE 89 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.68 1spxA1 LEU 90 H -0.01 0.71 0.35 -0.55 8.37 8.87 1spxA1 LEU 90 HA -0.05 0.17 1.05 -0.75 4.35 4.76 1spxA1 LEU 90 HB2 0.00 0.03 -0.06 -0.04 1.64 1.57 1spxA1 LEU 90 HB3 0.00 0.04 0.15 -0.04 1.64 1.80 1spxA1 LEU 90 HG -0.01 -0.09 -0.38 -0.04 1.64 1.12 1spxA1 LEU 90 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 1spxA1 LEU 90 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 1spxA1 VAL 91 H -0.11 0.76 0.29 -0.55 8.24 8.63 1spxA1 VAL 91 HA -0.06 0.27 0.99 -0.75 4.13 4.58 1spxA1 VAL 91 HB -0.18 -0.07 0.29 -0.04 2.12 2.12 1spxA1 VAL 91 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.68 1spxA1 VAL 91 HG23 -0.31 0.02 -0.16 -0.04 0.95 0.46 1spxA1 ASN 92 H -0.01 0.52 0.14 -0.55 8.53 8.63 1spxA1 ASN 92 HA -0.02 -0.01 0.67 -0.75 4.76 4.65 1spxA1 ASN 92 HB2 0.02 0.03 0.25 -0.04 2.88 3.13 1spxA1 ASN 92 HB3 0.00 -0.02 0.14 -0.04 2.79 2.87 1spxA1 ASN 92 HD21 0.05 0.03 -0.06 -0.04 7.03 7.01 1spxA1 ASN 92 HD22 0.06 0.02 -0.06 -0.04 7.74 7.72 1spxA1 ASN 93 H -0.03 0.20 0.11 -0.55 8.53 8.26 1spxA1 ASN 93 HA -0.01 0.26 0.89 -0.75 4.76 5.15 1spxA1 ASN 93 HB2 -0.03 -0.00 -0.11 -0.04 2.88 2.70 1spxA1 ASN 93 HB3 -0.03 0.43 0.11 -0.04 2.79 3.25 1spxA1 ASN 93 HD21 -0.00 -0.21 0.14 -0.04 7.03 6.92 1spxA1 ASN 93 HD22 -0.02 0.13 0.09 -0.04 7.74 7.90 1spxA1 ALA 94 H -0.01 0.21 -0.22 -0.55 8.40 7.83 1spxA1 ALA 94 HA -0.01 -0.03 0.67 -0.75 4.34 4.22 1spxA1 ALA 94 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 1spxA1 GLY 95 H 0.01 0.05 0.06 -0.55 8.43 8.01 1spxA1 GLY 95 HA2 0.05 -0.03 0.13 -0.51 4.01 3.65 1spxA1 GLY 95 HA3 0.08 0.32 0.67 -0.51 4.01 4.58 1spxA1 GLN 109 HA 0.06 -0.06 0.22 -0.75 4.36 3.83 1spxA1 GLN 109 HB2 -0.04 0.05 0.10 -0.04 2.15 2.21 1spxA1 GLN 109 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 1spxA1 GLN 109 HG2 0.17 -0.01 0.01 -0.04 2.40 2.53 1spxA1 GLN 109 HG3 0.23 -0.06 0.04 -0.04 2.39 2.55 1spxA1 GLN 109 HE21 0.02 0.04 0.05 -0.04 6.97 7.04 1spxA1 GLN 109 HE22 0.02 0.04 0.07 -0.04 7.69 7.77 1spxA1 SER 110 H 0.12 0.05 0.12 -0.55 8.46 8.21 1spxA1 SER 110 HA 0.09 0.18 0.45 -0.75 4.49 4.46 1spxA1 SER 110 HB2 0.06 -0.05 0.18 -0.04 3.95 4.10 1spxA1 SER 110 HB3 0.06 0.15 0.17 -0.04 3.93 4.26 1spxA1 ILE 111 H 0.04 0.22 0.22 -0.55 8.25 8.19 1spxA1 ILE 111 HA -0.06 0.17 0.48 -0.75 4.18 4.02 1spxA1 ILE 111 HB 0.01 -0.00 0.08 -0.04 1.89 1.94 1spxA1 ILE 111 HG12 0.00 -0.05 0.16 -0.04 1.49 1.57 1spxA1 ILE 111 HG13 -0.03 0.06 0.07 -0.04 1.21 1.27 1spxA1 ILE 111 HG23 -0.06 0.02 0.05 -0.04 0.93 0.90 1spxA1 ILE 111 HD13 -0.08 0.04 0.02 -0.04 0.88 0.81 1spxA1 GLU 112 H 0.05 0.07 -0.17 -0.55 8.60 8.00 1spxA1 GLU 112 HA 0.03 0.12 0.42 -0.75 4.29 4.11 1spxA1 GLU 112 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 1spxA1 GLU 112 HB3 0.03 0.06 -0.00 -0.04 1.99 2.03 1spxA1 GLU 112 HG2 0.02 0.07 0.03 -0.04 2.34 2.43 1spxA1 GLU 112 HG3 0.02 0.06 0.04 -0.04 2.34 2.41 1spxA1 SER 113 H 0.09 0.13 -0.29 -0.55 8.46 7.85 1spxA1 SER 113 HA 0.07 0.06 0.41 -0.75 4.49 4.27 1spxA1 SER 113 HB2 0.27 0.20 0.01 -0.04 3.95 4.39 1spxA1 SER 113 HB3 0.20 0.01 -0.04 -0.04 3.93 4.05 1spxA1 TYR 114 H 0.02 0.31 -0.38 -0.55 8.29 7.69 1spxA1 TYR 114 HA -0.45 -0.00 0.42 -0.75 4.56 3.77 1spxA1 TYR 114 HB2 -1.42 0.06 0.09 -0.04 3.06 1.74 1spxA1 TYR 114 HB3 -0.37 0.16 0.25 -0.04 2.98 2.98 1spxA1 TYR 114 HD2 -0.37 0.02 -0.01 -0.04 7.15 6.75 1spxA1 TYR 114 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.71 1spxA1 ASP 115 H 0.01 0.59 -0.07 -0.55 8.40 8.38 1spxA1 ASP 115 HA -0.34 0.03 0.38 -0.75 4.63 3.95 1spxA1 ASP 115 HB2 -0.02 0.09 0.18 -0.04 2.71 2.93 1spxA1 ASP 115 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.60 1spxA1 ALA 116 H -0.05 0.53 -0.12 -0.55 8.40 8.21 1spxA1 ALA 116 HA -0.05 0.01 0.44 -0.75 4.34 3.99 1spxA1 ALA 116 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1spxA1 THR 117 H -0.05 0.64 -0.15 -0.55 8.28 8.17 1spxA1 THR 117 HA 0.02 -0.01 0.41 -0.75 4.39 4.06 1spxA1 THR 117 HB 0.02 0.11 0.17 -0.04 4.32 4.58 1spxA1 THR 117 HG23 0.15 -0.05 -0.27 -0.04 1.22 1.01 1spxA1 LEU 118 H -0.32 0.72 -0.04 -0.55 8.37 8.19 1spxA1 LEU 118 HA -0.14 0.04 0.51 -0.75 4.35 4.01 1spxA1 LEU 118 HB2 -0.63 0.16 0.13 -0.04 1.64 1.26 1spxA1 LEU 118 HB3 -0.25 -0.05 -0.02 -0.04 1.64 1.28 1spxA1 LEU 118 HG -0.13 -0.04 0.04 -0.04 1.64 1.47 1spxA1 LEU 118 HD13 -0.39 -0.01 -0.01 -0.04 0.93 0.48 1spxA1 LEU 118 HD23 -0.12 0.00 -0.03 -0.04 0.89 0.70 1spxA1 ASN 119 H -0.15 0.57 -0.19 -0.55 8.53 8.21 1spxA1 ASN 119 HA -0.09 -0.03 0.46 -0.75 4.76 4.35 1spxA1 ASN 119 HB2 -0.09 0.12 0.17 -0.04 2.88 3.04 1spxA1 ASN 119 HB3 -0.07 0.09 0.21 -0.04 2.79 2.98 1spxA1 ASN 119 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 1spxA1 ASN 119 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.66 1spxA1 LEU 120 H -0.06 0.51 -0.15 -0.55 8.37 8.12 1spxA1 LEU 120 HA -0.04 -0.00 0.46 -0.75 4.35 4.01 1spxA1 LEU 120 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.61 1spxA1 LEU 120 HB3 -0.01 0.13 0.15 -0.04 1.64 1.87 1spxA1 LEU 120 HG 0.00 0.10 -0.49 -0.04 1.64 1.22 1spxA1 LEU 120 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.80 1spxA1 LEU 120 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1spxA1 ASN 121 H -0.04 0.58 0.03 -0.55 8.53 8.55 1spxA1 ASN 121 HA -0.03 0.18 0.45 -0.75 4.76 4.60 1spxA1 ASN 121 HB2 -0.04 0.09 0.12 -0.04 2.88 3.01 1spxA1 ASN 121 HB3 -0.09 0.01 0.02 -0.04 2.79 2.68 1spxA1 ASN 121 HD21 0.17 -0.05 0.06 -0.04 7.03 7.17 1spxA1 ASN 121 HD22 0.06 0.33 0.19 -0.04 7.74 8.28 1spxA1 LEU 122 H -0.09 0.39 -0.22 -0.55 8.37 7.90 1spxA1 LEU 122 HA -0.14 0.25 1.04 -0.75 4.35 4.75 1spxA1 LEU 122 HB2 -0.10 0.01 -0.04 -0.04 1.64 1.47 1spxA1 LEU 122 HB3 -0.11 0.03 0.19 -0.04 1.64 1.70 1spxA1 LEU 122 HG -0.16 -0.03 -0.22 -0.04 1.64 1.20 1spxA1 LEU 122 HD13 -0.17 0.02 -0.06 -0.04 0.93 0.68 1spxA1 LEU 122 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.76 1spxA1 ARG 123 H -0.11 0.50 0.20 -0.55 8.46 8.50 1spxA1 ARG 123 HA -0.11 0.03 0.41 -0.75 4.34 3.91 1spxA1 ARG 123 HB2 -0.09 -0.01 0.13 -0.04 1.90 1.89 1spxA1 ARG 123 HB3 -0.08 0.16 0.32 -0.04 1.80 2.16 1spxA1 ARG 123 HG2 -0.06 0.01 -0.13 -0.04 1.67 1.46 1spxA1 ARG 123 HG3 -0.06 -0.01 0.04 -0.04 1.67 1.60 1spxA1 ARG 123 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1spxA1 ARG 123 HD3 -0.06 -0.03 0.06 -0.04 3.22 3.15 1spxA1 SER 124 H -0.07 0.60 0.01 -0.55 8.46 8.45 1spxA1 SER 124 HA -0.05 0.03 0.40 -0.75 4.49 4.12 1spxA1 SER 124 HB2 -0.04 0.18 -0.07 -0.04 3.95 3.98 1spxA1 SER 124 HB3 -0.05 -0.01 0.09 -0.04 3.93 3.93 1spxA1 VAL 125 H -0.09 0.22 -0.51 -0.55 8.24 7.31 1spxA1 VAL 125 HA -0.04 -0.01 0.44 -0.75 4.13 3.76 1spxA1 VAL 125 HB -0.15 0.19 0.06 -0.04 2.12 2.18 1spxA1 VAL 125 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 1spxA1 VAL 125 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.83 1spxA1 ILE 126 H -0.20 0.54 -0.07 -0.55 8.25 7.96 1spxA1 ILE 126 HA -0.19 0.05 0.41 -0.75 4.18 3.70 1spxA1 ILE 126 HB -0.17 0.08 0.15 -0.04 1.89 1.91 1spxA1 ILE 126 HG12 -1.23 -0.01 -0.00 -0.04 1.49 0.21 1spxA1 ILE 126 HG13 -0.54 0.17 0.05 -0.04 1.21 0.85 1spxA1 ILE 126 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.71 1spxA1 ILE 126 HD13 -0.26 -0.03 -0.09 -0.04 0.88 0.47 1spxA1 ALA 127 H -0.07 0.59 -0.08 -0.55 8.40 8.29 1spxA1 ALA 127 HA -0.02 0.03 0.38 -0.75 4.34 3.97 1spxA1 ALA 127 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 1spxA1 LEU 128 H -0.02 0.59 -0.14 -0.55 8.37 8.25 1spxA1 LEU 128 HA -0.00 0.00 0.40 -0.75 4.35 4.00 1spxA1 LEU 128 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 1spxA1 LEU 128 HB3 -0.01 0.06 0.14 -0.04 1.64 1.80 1spxA1 LEU 128 HG 0.00 0.02 -0.28 -0.04 1.64 1.35 1spxA1 LEU 128 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 1spxA1 LEU 128 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 1spxA1 THR 129 H 0.02 0.59 -0.17 -0.55 8.28 8.17 1spxA1 THR 129 HA 0.04 -0.01 0.35 -0.75 4.39 4.02 1spxA1 THR 129 HB 0.16 0.08 0.14 -0.04 4.32 4.65 1spxA1 THR 129 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.12 1spxA1 LYS 130 H 0.04 0.59 -0.16 -0.55 8.42 8.34 1spxA1 LYS 130 HA 0.02 0.01 0.38 -0.75 4.32 3.98 1spxA1 LYS 130 HB2 0.01 0.10 0.13 -0.04 1.87 2.08 1spxA1 LYS 130 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 1spxA1 LYS 130 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1spxA1 LYS 130 HG3 0.06 0.07 0.07 -0.04 1.46 1.62 1spxA1 LYS 130 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 1spxA1 LYS 130 HD3 0.00 -0.00 -0.12 -0.04 1.68 1.52 1spxA1 LYS 130 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 1spxA1 LYS 130 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1spxA1 LYS 131 H 0.02 0.34 -0.39 -0.55 8.42 7.84 1spxA1 LYS 131 HA 0.03 0.03 0.45 -0.75 4.32 4.08 1spxA1 LYS 131 HB2 0.03 0.15 0.12 -0.04 1.87 2.12 1spxA1 LYS 131 HB3 0.05 -0.07 -0.01 -0.04 1.79 1.72 1spxA1 LYS 131 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.38 1spxA1 LYS 131 HG3 0.01 0.14 0.05 -0.04 1.46 1.62 1spxA1 LYS 131 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 1spxA1 LYS 131 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.50 1spxA1 LYS 131 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1spxA1 LYS 131 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 1spxA1 ALA 132 H 0.05 0.38 -0.17 -0.55 8.40 8.10 1spxA1 ALA 132 HA 0.21 0.04 0.50 -0.75 4.34 4.34 1spxA1 ALA 132 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 1spxA1 VAL 133 H 0.01 0.55 -0.13 -0.55 8.24 8.12 1spxA1 VAL 133 HA -0.02 -0.03 0.25 -0.75 4.13 3.58 1spxA1 VAL 133 HB -0.06 0.19 0.11 -0.04 2.12 2.32 1spxA1 VAL 133 HG13 -0.15 -0.02 -0.19 -0.04 0.97 0.58 1spxA1 VAL 133 HG23 -0.03 0.07 -0.02 -0.04 0.95 0.93 1spxA1 PRO 134 HA -0.14 0.04 0.43 -0.51 4.44 4.26 1spxA1 PRO 134 HB2 -0.62 0.03 0.04 -0.04 2.28 1.68 1spxA1 PRO 134 HB3 -0.23 -0.01 0.07 -0.04 2.02 1.81 1spxA1 PRO 134 HG2 -0.14 0.03 0.05 -0.04 2.03 1.92 1spxA1 PRO 134 HG3 -0.12 -0.01 0.05 -0.04 2.03 1.90 1spxA1 PRO 134 HD2 -0.09 0.31 -0.39 -0.04 3.68 3.47 1spxA1 PRO 134 HD3 -0.08 0.21 0.02 -0.04 3.65 3.76 1spxA1 HIS 135 H -0.28 0.33 -0.18 -0.55 8.41 7.73 1spxA1 HIS 135 HA 0.01 0.05 0.55 -0.75 4.63 4.48 1spxA1 HIS 135 HB2 0.01 0.09 0.08 -0.04 3.26 3.40 1spxA1 HIS 135 HB3 0.02 -0.07 0.07 -0.04 3.20 3.18 1spxA1 HIS 135 HD2 0.01 0.02 -0.02 -0.04 6.97 6.94 1spxA1 HIS 135 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1spxA1 LEU 136 H 0.05 0.46 -0.11 -0.55 8.37 8.23 1spxA1 LEU 136 HA 0.05 0.19 0.47 -0.75 4.35 4.31 1spxA1 LEU 136 HB2 0.02 0.06 -0.04 -0.04 1.64 1.64 1spxA1 LEU 136 HB3 0.03 -0.03 -0.13 -0.04 1.64 1.47 1spxA1 LEU 136 HG 0.06 0.02 -0.20 -0.04 1.64 1.48 1spxA1 LEU 136 HD13 0.02 -0.03 -0.26 -0.04 0.93 0.62 1spxA1 LEU 136 HD23 0.03 0.02 -0.34 -0.04 0.89 0.57 1spxA1 SER 137 H -0.00 0.55 -0.18 -0.55 8.46 8.28 1spxA1 SER 137 HA 0.04 0.20 0.46 -0.75 4.49 4.44 1spxA1 SER 137 HB2 -0.01 0.10 0.16 -0.04 3.95 4.16 1spxA1 SER 137 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 1spxA1 SER 138 H 0.02 0.28 -0.21 -0.55 8.46 8.00 1spxA1 SER 138 HA 0.02 -0.00 0.41 -0.75 4.49 4.17 1spxA1 SER 138 HB2 0.05 0.17 0.20 -0.04 3.95 4.33 1spxA1 SER 138 HB3 0.04 -0.07 0.09 -0.04 3.93 3.95 1spxA1 THR 139 H 0.04 0.28 -0.27 -0.55 8.28 7.78 1spxA1 THR 139 HA 0.03 0.13 0.84 -0.75 4.39 4.64 1spxA1 THR 139 HB 0.04 -0.06 0.14 -0.04 4.32 4.39 1spxA1 THR 139 HG23 0.05 -0.04 -0.06 -0.04 1.22 1.13 1spxA1 LYS 140 H 0.03 0.29 -0.32 -0.55 8.42 7.87 1spxA1 LYS 140 HA 0.03 0.09 0.38 -0.75 4.32 4.07 1spxA1 LYS 140 HB2 0.03 0.05 0.23 -0.04 1.87 2.14 1spxA1 LYS 140 HB3 0.02 0.00 0.32 -0.04 1.79 2.10 1spxA1 LYS 140 HG2 0.02 0.09 0.06 -0.04 1.46 1.60 1spxA1 LYS 140 HG3 0.02 -0.02 -0.30 -0.04 1.46 1.13 1spxA1 LYS 140 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.59 1spxA1 LYS 140 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1spxA1 LYS 140 HE2 0.02 0.05 0.10 -0.04 2.99 3.11 1spxA1 LYS 140 HE3 0.01 0.01 0.05 -0.04 2.99 3.03 1spxA1 GLY 141 H 0.03 0.56 0.06 -0.55 8.43 8.55 1spxA1 GLY 141 HA2 0.04 0.07 0.47 -0.51 4.01 4.08 1spxA1 GLY 141 HA3 0.04 -0.03 0.47 -0.51 4.01 3.98 1spxA1 GLU 142 H 0.03 0.60 0.49 -0.55 8.60 9.18 1spxA1 GLU 142 HA 0.02 0.28 1.11 -0.75 4.29 4.94 1spxA1 GLU 142 HB2 0.05 -0.17 -0.01 -0.04 2.09 1.91 1spxA1 GLU 142 HB3 0.03 0.10 0.12 -0.04 1.99 2.20 1spxA1 GLU 142 HG2 0.06 -0.01 0.05 -0.04 2.34 2.40 1spxA1 GLU 142 HG3 0.09 0.23 0.09 -0.04 2.34 2.71 1spxA1 ILE 143 H 0.01 0.83 0.44 -0.55 8.25 8.98 1spxA1 ILE 143 HA 0.00 0.20 1.08 -0.75 4.18 4.71 1spxA1 ILE 143 HB -0.01 -0.01 0.14 -0.04 1.89 1.96 1spxA1 ILE 143 HG12 0.01 0.04 -0.37 -0.04 1.49 1.12 1spxA1 ILE 143 HG13 -0.00 -0.04 -0.13 -0.04 1.21 1.00 1spxA1 ILE 143 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 1spxA1 ILE 143 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 1spxA1 VAL 144 H -0.00 0.60 0.33 -0.55 8.24 8.62 1spxA1 VAL 144 HA 0.02 0.32 0.97 -0.75 4.13 4.69 1spxA1 VAL 144 HB 0.00 -0.11 0.10 -0.04 2.12 2.07 1spxA1 VAL 144 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 1spxA1 VAL 144 HG23 0.06 0.05 -0.33 -0.04 0.95 0.69 1spxA1 ASN 145 H 0.02 0.72 0.37 -0.55 8.53 9.09 1spxA1 ASN 145 HA 0.02 0.06 0.88 -0.75 4.76 4.96 1spxA1 ASN 145 HB2 0.03 -0.01 0.12 -0.04 2.88 2.98 1spxA1 ASN 145 HB3 0.04 0.03 -0.02 -0.04 2.79 2.80 1spxA1 ASN 145 HD21 0.06 0.00 -0.11 -0.04 7.03 6.94 1spxA1 ASN 145 HD22 0.04 -0.00 -0.09 -0.04 7.74 7.66 1spxA1 ILE 146 H 0.00 0.66 0.32 -0.55 8.25 8.68 1spxA1 ILE 146 HA 0.01 0.07 0.88 -0.75 4.18 4.39 1spxA1 ILE 146 HB 0.00 -0.01 0.27 -0.04 1.89 2.11 1spxA1 ILE 146 HG12 -0.01 0.07 -0.24 -0.04 1.49 1.28 1spxA1 ILE 146 HG13 -0.00 -0.08 -0.10 -0.04 1.21 0.98 1spxA1 ILE 146 HG23 0.02 0.02 -0.03 -0.04 0.93 0.89 1spxA1 ILE 146 HD13 0.02 -0.00 -0.27 -0.04 0.88 0.58 1spxA1 SER 147 H -0.00 0.71 0.29 -0.55 8.46 8.92 1spxA1 SER 147 HA -0.06 0.15 0.80 -0.75 4.49 4.62 1spxA1 SER 147 HB2 -0.03 0.01 -0.08 -0.04 3.95 3.81 1spxA1 SER 147 HB3 -0.03 0.01 0.00 -0.04 3.93 3.88 1spxA1 SER 148 H -0.04 0.29 0.20 -0.55 8.46 8.37 1spxA1 SER 148 HA 0.02 0.21 0.52 -0.75 4.49 4.50 1spxA1 SER 148 HB2 0.10 0.25 0.07 -0.04 3.95 4.33 1spxA1 SER 148 HB3 -0.11 -0.05 -0.13 -0.04 3.93 3.60 1spxA1 ILE 149 H 0.04 0.54 0.05 -0.55 8.25 8.33 1spxA1 ILE 149 HA 0.08 0.22 0.43 -0.75 4.18 4.16 1spxA1 ILE 149 HB 0.12 0.03 0.05 -0.04 1.89 2.04 1spxA1 ILE 149 HG12 0.04 0.17 0.07 -0.04 1.49 1.73 1spxA1 ILE 149 HG13 0.07 0.04 -0.30 -0.04 1.21 0.97 1spxA1 ILE 149 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.74 1spxA1 ILE 149 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1spxA1 ALA 150 H 0.07 -0.05 -0.74 -0.55 8.40 7.13 1spxA1 ALA 150 HA 0.20 0.05 0.31 -0.75 4.34 4.15 1spxA1 ALA 150 HB3 0.12 -0.01 -0.06 -0.04 1.41 1.42 1spxA1 SER 151 H 0.01 0.45 -0.37 -0.55 8.46 8.00 1spxA1 SER 151 HA -0.06 0.12 0.74 -0.75 4.49 4.53 1spxA1 SER 151 HB2 -0.07 -0.06 -0.19 -0.04 3.95 3.58 1spxA1 SER 151 HB3 -0.05 0.07 0.05 -0.04 3.93 3.96 1spxA1 GLY 152 H -0.22 0.32 0.18 -0.55 8.43 8.16 1spxA1 GLY 152 HA2 -0.11 0.01 0.30 -0.51 4.01 3.70 1spxA1 GLY 152 HA3 -0.23 0.14 0.38 -0.51 4.01 3.79 1spxA1 LEU 153 H -0.07 0.16 0.07 -0.55 8.37 7.98 1spxA1 LEU 153 HA -0.08 0.11 0.56 -0.75 4.35 4.18 1spxA1 LEU 153 HB2 0.02 0.01 0.21 -0.04 1.64 1.84 1spxA1 LEU 153 HB3 0.01 0.02 0.20 -0.04 1.64 1.82 1spxA1 LEU 153 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 1spxA1 LEU 153 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 1spxA1 LEU 153 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 1spxA1 HIS 154 H -0.34 0.76 -0.04 -0.55 8.41 8.25 1spxA1 HIS 154 HA 0.02 0.04 0.48 -0.75 4.63 4.41 1spxA1 HIS 154 HB2 0.02 -0.03 0.09 -0.04 3.26 3.30 1spxA1 HIS 154 HB3 0.02 0.14 -0.14 -0.04 3.20 3.17 1spxA1 HIS 154 HD2 0.02 -0.02 -0.25 -0.04 6.97 6.68 1spxA1 HIS 154 HE1 0.05 0.05 -0.22 -0.04 7.75 7.58 1spxA1 ALA 155 H 0.17 0.13 0.14 -0.55 8.40 8.29 1spxA1 ALA 155 HA 0.08 0.15 0.77 -0.75 4.34 4.59 1spxA1 ALA 155 HB3 0.06 -0.00 0.07 -0.04 1.41 1.49 1spxA1 THR 156 H 0.09 0.14 -0.00 -0.55 8.28 7.97 1spxA1 THR 156 HA 0.14 0.18 0.71 -0.75 4.39 4.67 1spxA1 THR 156 HB 0.17 -0.01 0.16 -0.04 4.32 4.60 1spxA1 THR 156 HG23 0.32 -0.08 0.02 -0.04 1.22 1.44 1spxA1 PRO 157 HA -0.01 0.10 0.43 -0.51 4.44 4.44 1spxA1 PRO 157 HB2 -0.04 0.06 -0.01 -0.04 2.28 2.26 1spxA1 PRO 157 HB3 -0.01 0.03 0.08 -0.04 2.02 2.09 1spxA1 PRO 157 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 1spxA1 PRO 157 HG3 -0.00 0.08 0.00 -0.04 2.03 2.07 1spxA1 PRO 157 HD2 0.05 0.23 -0.08 -0.04 3.68 3.84 1spxA1 PRO 157 HD3 0.04 0.07 -0.12 -0.04 3.65 3.61 1spxA1 ASP 158 H -0.06 0.12 -0.29 -0.55 8.40 7.63 1spxA1 ASP 158 HA -0.25 0.14 0.52 -0.75 4.63 4.28 1spxA1 ASP 158 HB2 -0.45 0.01 -0.03 -0.04 2.71 2.20 1spxA1 ASP 158 HB3 -0.63 0.00 0.09 -0.04 2.70 2.12 1spxA1 PHE 159 H 0.04 0.35 -0.50 -0.55 8.34 7.67 1spxA1 PHE 159 HA 0.00 0.15 0.71 -0.75 4.62 4.73 1spxA1 PHE 159 HB2 0.13 0.07 0.09 -0.04 3.15 3.40 1spxA1 PHE 159 HB3 0.19 -0.15 0.10 -0.04 3.06 3.15 1spxA1 PHE 159 HD2 -0.01 -0.02 -0.04 -0.04 7.28 7.17 1spxA1 PHE 159 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.25 1spxA1 PHE 159 HZ -0.05 -0.00 -0.04 -0.04 7.32 7.19 1spxA1 PRO 160 HA -0.03 0.12 0.40 -0.51 4.44 4.42 1spxA1 PRO 160 HB2 -0.70 0.03 -0.00 -0.04 2.28 1.56 1spxA1 PRO 160 HB3 -0.21 0.10 0.12 -0.04 2.02 1.99 1spxA1 PRO 160 HG2 -0.45 -0.18 0.06 -0.04 2.03 1.42 1spxA1 PRO 160 HG3 -0.30 0.17 0.07 -0.04 2.03 1.93 1spxA1 PRO 160 HD2 -0.09 0.15 -0.15 -0.04 3.68 3.54 1spxA1 PRO 160 HD3 -0.13 0.49 -0.12 -0.04 3.65 3.85 1spxA1 TYR 161 H -0.10 0.11 -0.21 -0.55 8.29 7.54 1spxA1 TYR 161 HA 0.14 0.19 0.76 -0.75 4.56 4.90 1spxA1 TYR 161 HB2 0.13 -0.00 0.08 -0.04 3.06 3.23 1spxA1 TYR 161 HB3 0.12 0.02 0.06 -0.04 2.98 3.14 1spxA1 TYR 161 HD2 0.16 0.01 -0.16 -0.04 7.15 7.11 1spxA1 TYR 161 HE2 0.07 0.04 -0.17 -0.04 6.85 6.75 1spxA1 TYR 162 H 0.32 0.08 -0.25 -0.55 8.29 7.89 1spxA1 TYR 162 HA 0.06 0.08 0.39 -0.75 4.56 4.34 1spxA1 TYR 162 HB2 0.09 -0.01 0.09 -0.04 3.06 3.19 1spxA1 TYR 162 HB3 0.12 0.03 0.05 -0.04 2.98 3.15 1spxA1 TYR 162 HD2 -0.09 -0.01 -0.05 -0.04 7.15 6.96 1spxA1 TYR 162 HE2 -0.13 0.01 -0.03 -0.04 6.85 6.66 1spxA1 SER 163 H 0.22 0.54 -0.21 -0.55 8.46 8.46 1spxA1 SER 163 HA -0.06 -0.02 0.22 -0.75 4.49 3.88 1spxA1 SER 163 HB2 0.07 0.28 -0.04 -0.04 3.95 4.23 1spxA1 SER 163 HB3 0.19 -0.00 0.10 -0.04 3.93 4.18 1spxA1 ILE 164 H 0.10 0.29 -0.23 -0.55 8.25 7.86 1spxA1 ILE 164 HA 0.02 0.08 0.48 -0.75 4.18 4.02 1spxA1 ILE 164 HB 0.09 -0.02 0.07 -0.04 1.89 1.99 1spxA1 ILE 164 HG12 0.23 0.04 0.20 -0.04 1.49 1.93 1spxA1 ILE 164 HG13 0.14 0.00 -0.18 -0.04 1.21 1.14 1spxA1 ILE 164 HG23 0.10 0.07 0.09 -0.04 0.93 1.15 1spxA1 ILE 164 HD13 0.32 -0.01 0.01 -0.04 0.88 1.16 1spxA1 ALA 165 H 0.02 0.46 -0.31 -0.55 8.40 8.03 1spxA1 ALA 165 HA -0.03 0.02 0.42 -0.75 4.34 3.99 1spxA1 ALA 165 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 1spxA1 LYS 166 H -0.19 0.46 -0.23 -0.55 8.42 7.91 1spxA1 LYS 166 HA -0.14 0.09 0.49 -0.75 4.32 4.01 1spxA1 LYS 166 HB2 -0.22 0.12 0.08 -0.04 1.87 1.81 1spxA1 LYS 166 HB3 -0.16 -0.10 0.06 -0.04 1.79 1.54 1spxA1 LYS 166 HG2 -0.83 0.24 0.04 -0.04 1.46 0.86 1spxA1 LYS 166 HG3 -0.61 -0.09 -0.12 -0.04 1.46 0.59 1spxA1 LYS 166 HD2 -0.18 -0.11 0.09 -0.04 1.69 1.45 1spxA1 LYS 166 HD3 -0.23 0.00 -0.02 -0.04 1.68 1.39 1spxA1 LYS 166 HE2 -0.45 -0.08 0.01 -0.04 2.99 2.42 1spxA1 LYS 166 HE3 -0.24 0.01 -0.09 -0.04 2.99 2.62 1spxA1 ALA 167 H -0.06 0.46 -0.23 -0.55 8.40 8.02 1spxA1 ALA 167 HA -0.04 0.01 0.45 -0.75 4.34 4.00 1spxA1 ALA 167 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 1spxA1 ALA 168 H -0.02 0.45 -0.32 -0.55 8.40 7.96 1spxA1 ALA 168 HA 0.01 0.02 0.48 -0.75 4.34 4.09 1spxA1 ALA 168 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1spxA1 ILE 169 H -0.03 0.34 -0.28 -0.55 8.25 7.72 1spxA1 ILE 169 HA 0.06 0.01 0.44 -0.75 4.18 3.94 1spxA1 ILE 169 HB -0.05 0.10 0.24 -0.04 1.89 2.13 1spxA1 ILE 169 HG12 -0.07 0.14 0.07 -0.04 1.49 1.59 1spxA1 ILE 169 HG13 -0.07 0.03 0.06 -0.04 1.21 1.19 1spxA1 ILE 169 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 1spxA1 ILE 169 HD13 -0.06 0.03 0.13 -0.04 0.88 0.94 1spxA1 ASP 170 H -0.01 0.52 -0.21 -0.55 8.40 8.15 1spxA1 ASP 170 HA -0.01 0.02 0.34 -0.75 4.63 4.22 1spxA1 ASP 170 HB2 -0.02 0.17 0.16 -0.04 2.71 2.98 1spxA1 ASP 170 HB3 -0.03 -0.03 -0.05 -0.04 2.70 2.56 1spxA1 GLN 171 H 0.02 0.46 -0.15 -0.55 8.47 8.25 1spxA1 GLN 171 HA 0.01 0.03 0.41 -0.75 4.36 4.05 1spxA1 GLN 171 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 1spxA1 GLN 171 HB3 0.04 0.08 0.14 -0.04 2.02 2.24 1spxA1 GLN 171 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.36 1spxA1 GLN 171 HG3 0.03 -0.03 -0.12 -0.04 2.39 2.23 1spxA1 GLN 171 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1spxA1 GLN 171 HE22 0.01 -0.04 0.03 -0.04 7.69 7.64 1spxA1 TYR 172 H 0.14 0.69 -0.19 -0.55 8.29 8.38 1spxA1 TYR 172 HA -0.01 -0.04 0.38 -0.75 4.56 4.13 1spxA1 TYR 172 HB2 -0.02 0.02 0.10 -0.04 3.06 3.13 1spxA1 TYR 172 HB3 -0.02 0.12 0.16 -0.04 2.98 3.19 1spxA1 TYR 172 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.06 1spxA1 TYR 172 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 1spxA1 THR 173 H 0.05 0.56 -0.34 -0.55 8.28 7.99 1spxA1 THR 173 HA -0.15 -0.02 0.33 -0.75 4.39 3.79 1spxA1 THR 173 HB -0.02 0.17 0.07 -0.04 4.32 4.51 1spxA1 THR 173 HG23 -0.03 -0.01 -0.41 -0.04 1.22 0.73 1spxA1 ARG 174 H -0.03 0.48 -0.10 -0.55 8.46 8.26 1spxA1 ARG 174 HA -0.04 0.08 0.49 -0.75 4.34 4.12 1spxA1 ARG 174 HB2 -0.02 0.05 0.20 -0.04 1.90 2.09 1spxA1 ARG 174 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 1spxA1 ARG 174 HG2 -0.01 0.20 0.12 -0.04 1.67 1.94 1spxA1 ARG 174 HG3 -0.02 0.11 0.08 -0.04 1.67 1.80 1spxA1 ARG 174 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1spxA1 ARG 174 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1spxA1 ASN 175 H -0.06 0.64 -0.08 -0.55 8.53 8.50 1spxA1 ASN 175 HA -0.04 0.00 0.39 -0.75 4.76 4.36 1spxA1 ASN 175 HB2 -0.08 0.07 0.17 -0.04 2.88 3.00 1spxA1 ASN 175 HB3 -0.03 -0.06 -0.00 -0.04 2.79 2.65 1spxA1 ASN 175 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.90 1spxA1 ASN 175 HD22 0.06 -0.03 -0.06 -0.04 7.74 7.67 1spxA1 THR 176 H -0.29 0.74 -0.03 -0.55 8.28 8.15 1spxA1 THR 176 HA -0.14 -0.03 0.43 -0.75 4.39 3.90 1spxA1 THR 176 HB -0.24 -0.05 0.01 -0.04 4.32 4.01 1spxA1 THR 176 HG23 -0.79 0.01 0.03 -0.04 1.22 0.42 1spxA1 ALA 177 H -0.11 0.53 -0.31 -0.55 8.40 7.96 1spxA1 ALA 177 HA -0.05 -0.01 0.46 -0.75 4.34 3.98 1spxA1 ALA 177 HB3 -0.04 0.04 0.17 -0.04 1.41 1.53 1spxA1 ILE 178 H -0.05 0.42 -0.14 -0.55 8.25 7.94 1spxA1 ILE 178 HA -0.03 0.07 0.49 -0.75 4.18 3.97 1spxA1 ILE 178 HB -0.03 0.09 0.17 -0.04 1.89 2.08 1spxA1 ILE 178 HG12 -0.03 0.18 0.10 -0.04 1.49 1.69 1spxA1 ILE 178 HG13 -0.02 -0.07 0.03 -0.04 1.21 1.11 1spxA1 ILE 178 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1spxA1 ILE 178 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.76 1spxA1 ASP 179 H -0.03 0.43 -0.04 -0.55 8.40 8.21 1spxA1 ASP 179 HA 0.02 0.05 0.50 -0.75 4.63 4.44 1spxA1 ASP 179 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 1spxA1 ASP 179 HB3 -0.02 0.01 0.15 -0.04 2.70 2.79 1spxA1 LEU 180 H -0.01 0.76 0.01 -0.55 8.37 8.59 1spxA1 LEU 180 HA 0.20 0.04 0.50 -0.75 4.35 4.33 1spxA1 LEU 180 HB2 -0.01 0.18 0.02 -0.04 1.64 1.78 1spxA1 LEU 180 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.56 1spxA1 LEU 180 HG -0.05 0.01 0.09 -0.04 1.64 1.64 1spxA1 LEU 180 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.72 1spxA1 LEU 180 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 1spxA1 ILE 181 H 0.01 0.40 -0.27 -0.55 8.25 7.83 1spxA1 ILE 181 HA 0.01 0.23 0.47 -0.75 4.18 4.14 1spxA1 ILE 181 HB -0.01 0.16 0.22 -0.04 1.89 2.21 1spxA1 ILE 181 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 1spxA1 ILE 181 HG13 -0.01 -0.07 0.01 -0.04 1.21 1.10 1spxA1 ILE 181 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 1spxA1 ILE 181 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.75 1spxA1 GLN 182 H 0.00 0.33 -0.48 -0.55 8.47 7.77 1spxA1 GLN 182 HA -0.09 0.06 0.50 -0.75 4.36 4.07 1spxA1 GLN 182 HB2 -0.19 0.18 0.10 -0.04 2.15 2.19 1spxA1 GLN 182 HB3 -0.23 -0.08 0.13 -0.04 2.02 1.79 1spxA1 GLN 182 HG2 -0.04 0.18 0.09 -0.04 2.40 2.59 1spxA1 GLN 182 HG3 -0.06 -0.08 0.08 -0.04 2.39 2.30 1spxA1 GLN 182 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 1spxA1 GLN 182 HE22 -0.03 0.07 0.01 -0.04 7.69 7.70 1spxA1 HIS 183 H 0.07 0.50 -0.50 -0.55 8.41 7.93 1spxA1 HIS 183 HA -0.01 0.15 0.85 -0.75 4.63 4.88 1spxA1 HIS 183 HB2 -0.01 0.09 0.11 -0.04 3.26 3.41 1spxA1 HIS 183 HB3 -0.01 -0.04 0.19 -0.04 3.20 3.30 1spxA1 HIS 183 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1spxA1 HIS 183 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 1spxA1 GLY 184 H 0.01 0.35 -0.38 -0.55 8.43 7.86 1spxA1 GLY 184 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1spxA1 GLY 184 HA3 0.03 0.07 0.49 -0.51 4.01 4.09 1spxA1 ILE 185 H 0.05 0.27 -0.19 -0.55 8.25 7.83 1spxA1 ILE 185 HA 0.03 0.43 0.79 -0.75 4.18 4.67 1spxA1 ILE 185 HB 0.03 -0.08 -0.16 -0.04 1.89 1.64 1spxA1 ILE 185 HG12 0.03 0.05 -0.49 -0.04 1.49 1.05 1spxA1 ILE 185 HG13 0.06 0.12 -0.41 -0.04 1.21 0.95 1spxA1 ILE 185 HG23 0.01 -0.02 -0.44 -0.04 0.93 0.44 1spxA1 ILE 185 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 1spxA1 ARG 186 H 0.01 0.67 0.28 -0.55 8.46 8.87 1spxA1 ARG 186 HA -0.00 0.08 0.82 -0.75 4.34 4.48 1spxA1 ARG 186 HB2 0.01 0.04 0.23 -0.04 1.90 2.13 1spxA1 ARG 186 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1spxA1 ARG 186 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.63 1spxA1 ARG 186 HG3 0.01 0.05 -0.05 -0.04 1.67 1.64 1spxA1 ARG 186 HD2 0.01 -0.03 0.08 -0.04 3.22 3.24 1spxA1 ARG 186 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 1spxA1 VAL 187 H -0.02 0.19 0.26 -0.55 8.24 8.12 1spxA1 VAL 187 HA -0.01 0.29 1.14 -0.75 4.13 4.80 1spxA1 VAL 187 HB -0.05 -0.06 0.08 -0.04 2.12 2.04 1spxA1 VAL 187 HG13 -0.07 -0.03 -0.12 -0.04 0.97 0.71 1spxA1 VAL 187 HG23 -0.04 0.02 -0.34 -0.04 0.95 0.55 1spxA1 ASN 188 H 0.00 0.64 0.38 -0.55 8.53 9.01 1spxA1 ASN 188 HA 0.01 0.03 0.67 -0.75 4.76 4.72 1spxA1 ASN 188 HB2 0.03 0.07 -0.01 -0.04 2.88 2.94 1spxA1 ASN 188 HB3 0.06 0.03 0.12 -0.04 2.79 2.97 1spxA1 ASN 188 HD21 -0.01 0.53 -0.15 -0.04 7.03 7.36 1spxA1 ASN 188 HD22 -0.00 0.07 -0.20 -0.04 7.74 7.57 1spxA1 SER 189 H 0.01 0.69 0.34 -0.55 8.46 8.95 1spxA1 SER 189 HA 0.02 0.19 0.97 -0.75 4.49 4.92 1spxA1 SER 189 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 1spxA1 SER 189 HB3 -0.00 -0.02 -0.13 -0.04 3.93 3.74 1spxA1 ILE 190 H 0.01 0.59 0.36 -0.55 8.25 8.66 1spxA1 ILE 190 HA 0.02 0.31 0.95 -0.75 4.18 4.70 1spxA1 ILE 190 HB 0.04 -0.04 0.02 -0.04 1.89 1.87 1spxA1 ILE 190 HG12 0.09 0.06 -0.12 -0.04 1.49 1.48 1spxA1 ILE 190 HG13 0.07 -0.04 -0.51 -0.04 1.21 0.69 1spxA1 ILE 190 HG23 0.05 -0.00 -0.22 -0.04 0.93 0.72 1spxA1 ILE 190 HD13 0.10 0.02 -0.31 -0.04 0.88 0.65 1spxA1 SER 191 H 0.01 0.69 0.03 -0.55 8.46 8.64 1spxA1 SER 191 HA 0.00 0.14 0.64 -0.75 4.49 4.52 1spxA1 SER 191 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.81 1spxA1 SER 191 HB3 0.01 -0.01 -0.41 -0.04 3.93 3.48 1spxA1 PRO 192 HA 0.02 0.25 0.58 -0.51 4.44 4.79 1spxA1 PRO 192 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 1spxA1 PRO 192 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 1spxA1 PRO 192 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1spxA1 PRO 192 HG3 0.03 0.02 0.02 -0.04 2.03 2.05 1spxA1 PRO 192 HD2 0.02 0.20 -0.22 -0.04 3.68 3.64 1spxA1 PRO 192 HD3 0.02 0.15 -0.28 -0.04 3.65 3.50 1spxA1 GLY 193 H 0.02 0.44 0.26 -0.55 8.43 8.60 1spxA1 GLY 193 HA2 0.02 0.09 0.70 -0.51 4.01 4.32 1spxA1 GLY 193 HA3 0.02 -0.06 0.50 -0.51 4.01 3.96 1spxA1 LEU 194 H 0.01 0.14 0.15 -0.55 8.37 8.13 1spxA1 LEU 194 HA 0.00 0.11 0.54 -0.75 4.35 4.25 1spxA1 LEU 194 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 1spxA1 LEU 194 HB3 0.01 0.02 -0.02 -0.04 1.64 1.60 1spxA1 LEU 194 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 1spxA1 LEU 194 HD13 0.01 0.02 -0.05 -0.04 0.93 0.88 1spxA1 LEU 194 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1spxA1 VAL 195 H -0.00 0.28 0.17 -0.55 8.24 8.14 1spxA1 VAL 195 HA 0.01 0.18 0.72 -0.75 4.13 4.28 1spxA1 VAL 195 HB 0.00 -0.02 -0.03 -0.04 2.12 2.03 1spxA1 VAL 195 HG13 0.01 0.00 -0.46 -0.04 0.97 0.48 1spxA1 VAL 195 HG23 0.01 0.03 -0.41 -0.04 0.95 0.54 1spxA1 ALA 196 H 0.01 0.66 0.10 -0.55 8.40 8.63 1spxA1 ALA 196 HA 0.01 0.17 0.87 -0.75 4.34 4.64 1spxA1 ALA 196 HB3 0.01 -0.01 0.06 -0.04 1.41 1.44 1spxA1 THR 197 H 0.01 0.15 0.14 -0.55 8.28 8.04 1spxA1 THR 197 HA 0.01 0.03 0.35 -0.75 4.39 4.03 1spxA1 THR 197 HB 0.01 0.03 0.22 -0.04 4.32 4.54 1spxA1 THR 197 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1spxA1 GLY 198 H 0.01 0.08 -0.31 -0.55 8.43 7.66 1spxA1 GLY 198 HA2 0.01 0.16 0.38 -0.51 4.01 4.05 1spxA1 GLY 198 HA3 0.01 -0.03 0.19 -0.51 4.01 3.67 1spxA1 PHE 213 HA -0.07 0.02 0.24 -0.75 4.62 4.06 1spxA1 PHE 213 HB2 -0.15 0.06 0.08 -0.04 3.15 3.09 1spxA1 PHE 213 HB3 -0.31 -0.06 0.13 -0.04 3.06 2.78 1spxA1 PHE 213 HD2 -0.71 -0.03 -0.01 -0.04 7.28 6.49 1spxA1 PHE 213 HE2 -0.18 0.03 -0.03 -0.04 7.38 7.16 1spxA1 PHE 213 HZ -0.05 0.05 -0.03 -0.04 7.32 7.25 1spxA1 TYR 214 H 0.01 0.23 0.13 -0.55 8.29 8.11 1spxA1 TYR 214 HA -0.38 0.09 0.43 -0.75 4.56 3.96 1spxA1 TYR 214 HB2 0.03 -0.00 0.13 -0.04 3.06 3.17 1spxA1 TYR 214 HB3 -0.03 0.05 0.03 -0.04 2.98 2.99 1spxA1 TYR 214 HD2 0.03 0.00 0.05 -0.04 7.15 7.19 1spxA1 TYR 214 HE2 0.17 0.02 0.01 -0.04 6.85 7.01 1spxA1 SER 215 H 0.06 0.17 -0.17 -0.55 8.46 7.97 1spxA1 SER 215 HA 0.01 0.13 0.50 -0.75 4.49 4.37 1spxA1 SER 215 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 1spxA1 SER 215 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 1spxA1 THR 216 H -0.05 0.16 -0.23 -0.55 8.28 7.61 1spxA1 THR 216 HA -0.03 0.06 0.42 -0.75 4.39 4.09 1spxA1 THR 216 HB -0.07 0.13 0.11 -0.04 4.32 4.45 1spxA1 THR 216 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 1spxA1 MET 217 H -0.25 0.68 -0.11 -0.55 8.47 8.25 1spxA1 MET 217 HA -0.14 0.02 0.44 -0.75 4.52 4.09 1spxA1 MET 217 HB2 -0.34 0.05 0.12 -0.04 2.15 1.95 1spxA1 MET 217 HB3 -0.20 0.01 0.01 -0.04 2.03 1.81 1spxA1 MET 217 HG2 -0.94 0.14 0.00 -0.04 2.63 1.80 1spxA1 MET 217 HG3 -0.95 -0.03 -0.04 -0.04 2.56 1.51 1spxA1 MET 217 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 1spxA1 ALA 218 H -0.07 0.33 -0.35 -0.55 8.40 7.76 1spxA1 ALA 218 HA -0.03 0.06 0.43 -0.75 4.34 4.05 1spxA1 ALA 218 HB3 -0.02 0.04 0.13 -0.04 1.41 1.53 1spxA1 THR 219 H -0.03 0.51 -0.07 -0.55 8.28 8.13 1spxA1 THR 219 HA -0.01 0.04 0.35 -0.75 4.39 4.01 1spxA1 THR 219 HB -0.02 0.07 0.10 -0.04 4.32 4.43 1spxA1 THR 219 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1spxA1 MET 220 H -0.04 0.47 -0.35 -0.55 8.47 8.01 1spxA1 MET 220 HA -0.01 -0.04 0.36 -0.75 4.52 4.07 1spxA1 MET 220 HB2 -0.03 0.04 0.09 -0.04 2.15 2.21 1spxA1 MET 220 HB3 -0.04 0.18 0.13 -0.04 2.03 2.27 1spxA1 MET 220 HG2 -0.01 -0.08 -0.10 -0.04 2.63 2.40 1spxA1 MET 220 HG3 -0.01 -0.08 -0.08 -0.04 2.56 2.34 1spxA1 MET 220 HE3 -0.00 -0.01 -0.43 -0.04 2.10 1.62 1spxA1 LYS 221 H -0.03 0.53 -0.14 -0.55 8.42 8.22 1spxA1 LYS 221 HA -0.01 0.01 0.34 -0.75 4.32 3.90 1spxA1 LYS 221 HB2 -0.02 0.14 0.15 -0.04 1.87 2.11 1spxA1 LYS 221 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 1spxA1 LYS 221 HG2 -0.03 0.22 0.15 -0.04 1.46 1.76 1spxA1 LYS 221 HG3 -0.02 -0.10 0.05 -0.04 1.46 1.35 1spxA1 LYS 221 HD2 -0.01 -0.03 0.10 -0.04 1.69 1.71 1spxA1 LYS 221 HD3 -0.01 -0.01 0.09 -0.04 1.68 1.71 1spxA1 LYS 221 HE2 -0.01 -0.07 0.07 -0.04 2.99 2.93 1spxA1 LYS 221 HE3 -0.01 -0.09 0.04 -0.04 2.99 2.89 1spxA1 GLU 222 H -0.01 0.25 -0.60 -0.55 8.60 7.69 1spxA1 GLU 222 HA -0.01 0.06 0.49 -0.75 4.29 4.08 1spxA1 GLU 222 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1spxA1 GLU 222 HB3 -0.01 0.10 0.15 -0.04 1.99 2.19 1spxA1 GLU 222 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.10 1spxA1 GLU 222 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1spxA1 CYS 223 H -0.01 0.53 0.04 -0.55 8.50 8.51 1spxA1 CYS 223 HA -0.01 0.12 0.66 -0.75 4.58 4.60 1spxA1 CYS 223 HB2 -0.00 -0.00 0.07 -0.04 2.97 2.99 1spxA1 CYS 223 HB3 -0.00 -0.09 0.07 -0.04 2.97 2.91 1spxA1 VAL 224 H -0.01 0.60 -0.23 -0.55 8.24 8.06 1spxA1 VAL 224 HA -0.00 0.14 0.92 -0.75 4.13 4.44 1spxA1 VAL 224 HB -0.00 0.03 0.02 -0.04 2.12 2.12 1spxA1 VAL 224 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.88 1spxA1 VAL 224 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1spxA1 PRO 225 HA -0.00 0.13 0.37 -0.51 4.44 4.43 1spxA1 PRO 225 HB2 0.00 0.09 0.15 -0.04 2.28 2.48 1spxA1 PRO 225 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1spxA1 PRO 225 HG2 -0.00 0.06 -0.14 -0.04 2.03 1.91 1spxA1 PRO 225 HG3 -0.00 0.09 -0.05 -0.04 2.03 2.03 1spxA1 PRO 225 HD2 -0.00 -0.05 -0.11 -0.04 3.68 3.48 1spxA1 PRO 225 HD3 -0.00 0.30 -0.21 -0.04 3.65 3.70 1spxA1 ALA 226 H 0.00 0.29 -0.14 -0.55 8.40 8.01 1spxA1 ALA 226 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1spxA1 ALA 226 HB3 0.00 -0.03 0.12 -0.04 1.41 1.47 1spxA1 GLY 227 H -0.00 0.72 -0.42 -0.55 8.43 8.18 1spxA1 GLY 227 HA2 -0.00 0.06 0.31 -0.51 4.01 3.86 1spxA1 GLY 227 HA3 -0.00 0.07 0.46 -0.51 4.01 4.03 1spxA1 VAL 228 H 0.00 0.11 -0.56 -0.55 8.24 7.25 1spxA1 VAL 228 HA 0.00 0.12 0.74 -0.75 4.13 4.23 1spxA1 VAL 228 HB 0.01 0.09 -0.19 -0.04 2.12 1.98 1spxA1 VAL 228 HG13 0.01 0.00 -0.20 -0.04 0.97 0.74 1spxA1 VAL 228 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1spxA1 MET 229 H 0.01 0.11 0.05 -0.55 8.47 8.09 1spxA1 MET 229 HA 0.01 0.06 0.44 -0.75 4.52 4.28 1spxA1 MET 229 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 1spxA1 MET 229 HB3 0.01 -0.02 0.04 -0.04 2.03 2.02 1spxA1 MET 229 HG2 0.01 -0.07 -0.08 -0.04 2.63 2.45 1spxA1 MET 229 HG3 0.01 0.16 -0.15 -0.04 2.56 2.54 1spxA1 MET 229 HE3 0.01 0.01 -0.09 -0.04 2.10 1.98 1spxA1 GLY 230 H 0.01 0.23 0.15 -0.55 8.43 8.27 1spxA1 GLY 230 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 1spxA1 GLY 230 HA3 0.01 0.14 0.38 -0.51 4.01 4.04 1spxA1 GLN 231 H 0.02 0.14 0.18 -0.55 8.47 8.26 1spxA1 GLN 231 HA 0.02 0.29 0.84 -0.75 4.36 4.76 1spxA1 GLN 231 HB2 0.02 -0.12 0.07 -0.04 2.15 2.07 1spxA1 GLN 231 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1spxA1 GLN 231 HG2 0.02 0.11 -0.24 -0.04 2.40 2.25 1spxA1 GLN 231 HG3 0.02 0.03 -0.05 -0.04 2.39 2.35 1spxA1 GLN 231 HE21 0.02 -0.13 -0.17 -0.04 6.97 6.65 1spxA1 GLN 231 HE22 0.01 0.20 -0.56 -0.04 7.69 7.31 1spxA1 PRO 232 HA 0.02 0.02 0.33 -0.51 4.44 4.30 1spxA1 PRO 232 HB2 0.02 0.07 -0.00 -0.04 2.28 2.33 1spxA1 PRO 232 HB3 0.02 0.02 -0.36 -0.04 2.02 1.66 1spxA1 PRO 232 HG2 0.02 0.16 -0.09 -0.04 2.03 2.08 1spxA1 PRO 232 HG3 0.01 -0.05 -0.11 -0.04 2.03 1.84 1spxA1 PRO 232 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 1spxA1 PRO 232 HD3 0.02 0.48 0.15 -0.04 3.65 4.25 1spxA1 GLN 233 H 0.03 0.17 -0.27 -0.55 8.47 7.85 1spxA1 GLN 233 HA 0.05 0.10 0.35 -0.75 4.36 4.11 1spxA1 GLN 233 HB2 0.03 -0.03 -0.01 -0.04 2.15 2.10 1spxA1 GLN 233 HB3 0.03 0.08 -0.04 -0.04 2.02 2.06 1spxA1 GLN 233 HG2 0.03 0.08 -0.01 -0.04 2.40 2.46 1spxA1 GLN 233 HG3 0.04 0.07 -0.00 -0.04 2.39 2.45 1spxA1 GLN 233 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 1spxA1 GLN 233 HE22 0.03 0.06 -0.03 -0.04 7.69 7.71 1spxA1 ASP 234 H 0.03 0.19 -0.28 -0.55 8.40 7.79 1spxA1 ASP 234 HA 0.03 0.10 0.36 -0.75 4.63 4.36 1spxA1 ASP 234 HB2 0.02 0.07 0.11 -0.04 2.71 2.87 1spxA1 ASP 234 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 1spxA1 ILE 235 H 0.04 0.30 -0.25 -0.55 8.25 7.79 1spxA1 ILE 235 HA 0.05 0.07 0.45 -0.75 4.18 4.00 1spxA1 ILE 235 HB 0.04 0.10 0.07 -0.04 1.89 2.06 1spxA1 ILE 235 HG12 0.03 0.08 -0.02 -0.04 1.49 1.54 1spxA1 ILE 235 HG13 0.03 -0.02 -0.05 -0.04 1.21 1.12 1spxA1 ILE 235 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 1spxA1 ILE 235 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 1spxA1 ALA 236 H 0.06 0.44 -0.10 -0.55 8.40 8.26 1spxA1 ALA 236 HA 0.13 0.01 0.34 -0.75 4.34 4.06 1spxA1 ALA 236 HB3 0.11 0.03 -0.08 -0.04 1.41 1.43 1spxA1 GLU 237 H 0.08 0.51 -0.27 -0.55 8.60 8.37 1spxA1 GLU 237 HA 0.10 0.06 0.35 -0.75 4.29 4.04 1spxA1 GLU 237 HB2 0.05 0.12 0.08 -0.04 2.09 2.30 1spxA1 GLU 237 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.92 1spxA1 GLU 237 HG2 0.05 0.11 0.02 -0.04 2.34 2.48 1spxA1 GLU 237 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.26 1spxA1 VAL 238 H 0.09 0.29 -0.35 -0.55 8.24 7.73 1spxA1 VAL 238 HA 0.17 0.06 0.40 -0.75 4.13 4.00 1spxA1 VAL 238 HB 0.10 0.08 0.04 -0.04 2.12 2.30 1spxA1 VAL 238 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.96 1spxA1 VAL 238 HG23 0.04 0.06 0.03 -0.04 0.95 1.03 1spxA1 ILE 239 H 0.16 0.43 -0.21 -0.55 8.25 8.07 1spxA1 ILE 239 HA 0.16 0.03 0.32 -0.75 4.18 3.93 1spxA1 ILE 239 HB 0.24 0.11 0.09 -0.04 1.89 2.28 1spxA1 ILE 239 HG12 0.07 -0.03 -0.12 -0.04 1.49 1.37 1spxA1 ILE 239 HG13 0.10 0.20 -0.05 -0.04 1.21 1.41 1spxA1 ILE 239 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.80 1spxA1 ILE 239 HD13 0.03 -0.04 -0.16 -0.04 0.88 0.67 1spxA1 ALA 240 H 0.26 0.58 -0.19 -0.55 8.40 8.50 1spxA1 ALA 240 HA 0.11 0.02 0.27 -0.75 4.34 3.99 1spxA1 ALA 240 HB3 0.10 0.03 -0.00 -0.04 1.41 1.49 1spxA1 PHE 241 H 0.29 0.46 -0.27 -0.55 8.34 8.27 1spxA1 PHE 241 HA 0.04 -0.01 0.34 -0.75 4.62 4.23 1spxA1 PHE 241 HB2 0.04 -0.02 0.07 -0.04 3.15 3.20 1spxA1 PHE 241 HB3 0.07 0.11 0.15 -0.04 3.06 3.35 1spxA1 PHE 241 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.20 1spxA1 PHE 241 HE2 0.03 0.04 -0.06 -0.04 7.38 7.36 1spxA1 PHE 241 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1spxA1 LEU 242 H 0.19 0.45 -0.30 -0.55 8.37 8.17 1spxA1 LEU 242 HA -0.28 0.07 0.36 -0.75 4.35 3.74 1spxA1 LEU 242 HB2 0.11 0.07 0.01 -0.04 1.64 1.78 1spxA1 LEU 242 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.55 1spxA1 LEU 242 HG 0.29 0.07 -0.03 -0.04 1.64 1.93 1spxA1 LEU 242 HD13 0.13 -0.05 -0.15 -0.04 0.93 0.81 1spxA1 LEU 242 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.78 1spxA1 ALA 243 H 0.16 0.34 -0.43 -0.55 8.40 7.92 1spxA1 ALA 243 HA 0.10 0.10 0.53 -0.75 4.34 4.32 1spxA1 ALA 243 HB3 0.21 -0.03 -0.05 -0.04 1.41 1.51 1spxA1 ASP 244 H 0.06 0.36 -0.44 -0.55 8.40 7.84 1spxA1 ASP 244 HA 0.11 0.11 0.85 -0.75 4.63 4.95 1spxA1 ASP 244 HB2 -0.15 0.09 -0.02 -0.04 2.71 2.58 1spxA1 ASP 244 HB3 -0.06 0.09 0.18 -0.04 2.70 2.86 1spxA1 ARG 245 H 0.02 0.30 0.11 -0.55 8.46 8.34 1spxA1 ARG 245 HA -0.04 0.09 0.33 -0.75 4.34 3.96 1spxA1 ARG 245 HB2 -0.00 -0.00 0.13 -0.04 1.90 1.99 1spxA1 ARG 245 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.79 1spxA1 ARG 245 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 1spxA1 ARG 245 HG3 0.02 0.06 0.03 -0.04 1.67 1.73 1spxA1 ARG 245 HD2 0.02 -0.01 0.09 -0.04 3.22 3.28 1spxA1 ARG 245 HD3 0.01 -0.08 0.06 -0.04 3.22 3.17 1spxA1 LYS 246 H -0.05 0.09 -0.22 -0.55 8.42 7.69 1spxA1 LYS 246 HA -0.03 0.08 0.39 -0.75 4.32 4.00 1spxA1 LYS 246 HB2 -0.08 -0.01 0.00 -0.04 1.87 1.74 1spxA1 LYS 246 HB3 -0.04 0.02 0.04 -0.04 1.79 1.76 1spxA1 LYS 246 HG2 -0.04 0.03 0.04 -0.04 1.46 1.45 1spxA1 LYS 246 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 1spxA1 LYS 246 HD2 -0.06 0.00 0.01 -0.04 1.69 1.60 1spxA1 LYS 246 HD3 -0.06 0.04 0.02 -0.04 1.68 1.64 1spxA1 LYS 246 HE2 -0.14 -0.00 -0.01 -0.04 2.99 2.80 1spxA1 LYS 246 HE3 -0.13 0.03 0.00 -0.04 2.99 2.85 1spxA1 THR 247 H -0.08 0.33 -0.38 -0.55 8.28 7.61 1spxA1 THR 247 HA 0.04 0.21 1.06 -0.75 4.39 4.94 1spxA1 THR 247 HB 0.34 -0.06 0.07 -0.04 4.32 4.63 1spxA1 THR 247 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.10 1spxA1 SER 248 H -0.17 0.32 0.07 -0.55 8.46 8.13 1spxA1 SER 248 HA -0.13 0.11 0.84 -0.75 4.49 4.55 1spxA1 SER 248 HB2 -0.44 -0.13 0.11 -0.04 3.95 3.45 1spxA1 SER 248 HB3 -1.60 -0.01 -0.29 -0.04 3.93 1.99 1spxA1 SER 249 H -0.04 0.43 0.10 -0.55 8.46 8.40 1spxA1 SER 249 HA -0.01 0.10 0.33 -0.75 4.49 4.16 1spxA1 SER 249 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 1spxA1 SER 249 HB3 -0.00 0.11 0.22 -0.04 3.93 4.22 1spxA1 TYR 250 H 0.13 0.04 -0.30 -0.55 8.29 7.61 1spxA1 TYR 250 HA -0.02 0.17 0.52 -0.75 4.56 4.47 1spxA1 TYR 250 HB2 -0.01 -0.03 0.03 -0.04 3.06 3.00 1spxA1 TYR 250 HB3 -0.01 -0.01 -0.04 -0.04 2.98 2.88 1spxA1 TYR 250 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 1spxA1 TYR 250 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.79 1spxA1 ILE 251 H 0.00 0.66 -0.33 -0.55 8.25 8.03 1spxA1 ILE 251 HA -0.06 0.01 0.71 -0.75 4.18 4.08 1spxA1 ILE 251 HB -0.05 0.19 0.15 -0.04 1.89 2.15 1spxA1 ILE 251 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1spxA1 ILE 251 HG13 0.03 -0.04 -0.04 -0.04 1.21 1.12 1spxA1 ILE 251 HG23 0.05 -0.05 -0.11 -0.04 0.93 0.79 1spxA1 ILE 251 HD13 0.16 -0.01 -0.02 -0.04 0.88 0.98 1spxA1 ILE 252 H -0.07 0.17 0.14 -0.55 8.25 7.95 1spxA1 ILE 252 HA -0.02 0.19 0.88 -0.75 4.18 4.47 1spxA1 ILE 252 HB -0.11 -0.04 0.03 -0.04 1.89 1.73 1spxA1 ILE 252 HG12 -0.03 0.05 -0.00 -0.04 1.49 1.46 1spxA1 ILE 252 HG13 -0.08 -0.01 -0.87 -0.04 1.21 0.21 1spxA1 ILE 252 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.71 1spxA1 ILE 252 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.74 1spxA1 GLY 253 H -0.00 0.77 0.39 -0.55 8.43 9.03 1spxA1 GLY 253 HA2 -0.01 0.10 0.31 -0.51 4.01 3.90 1spxA1 GLY 253 HA3 -0.01 0.03 0.47 -0.51 4.01 3.99 1spxA1 HIS 254 H 0.11 0.06 -0.28 -0.55 8.41 7.75 1spxA1 HIS 254 HA -0.00 0.14 0.60 -0.75 4.63 4.61 1spxA1 HIS 254 HB2 -0.00 0.06 -0.04 -0.04 3.26 3.24 1spxA1 HIS 254 HB3 0.02 -0.01 -0.03 -0.04 3.20 3.15 1spxA1 HIS 254 HD2 0.06 -0.02 -0.22 -0.04 6.97 6.74 1spxA1 HIS 254 HE1 0.02 -0.01 0.00 -0.04 7.75 7.71 1spxA1 GLN 255 H -0.59 0.18 0.10 -0.55 8.47 7.61 1spxA1 GLN 255 HA -0.14 0.14 0.70 -0.75 4.36 4.30 1spxA1 GLN 255 HB2 -0.21 -0.01 0.17 -0.04 2.15 2.06 1spxA1 GLN 255 HB3 -0.13 -0.04 -0.05 -0.04 2.02 1.77 1spxA1 GLN 255 HG2 -0.07 -0.03 -0.04 -0.04 2.40 2.22 1spxA1 GLN 255 HG3 -0.07 -0.02 -0.08 -0.04 2.39 2.19 1spxA1 GLN 255 HE21 -0.03 0.30 -0.39 -0.04 6.97 6.81 1spxA1 GLN 255 HE22 -0.05 -0.05 -0.36 -0.04 7.69 7.19 1spxA1 LEU 256 H -0.07 0.82 0.14 -0.55 8.37 8.71 1spxA1 LEU 256 HA 0.03 0.07 0.59 -0.75 4.35 4.28 1spxA1 LEU 256 HB2 0.16 0.11 0.07 -0.04 1.64 1.94 1spxA1 LEU 256 HB3 0.10 -0.08 0.12 -0.04 1.64 1.73 1spxA1 LEU 256 HG 0.27 0.00 -0.04 -0.04 1.64 1.84 1spxA1 LEU 256 HD13 0.25 0.01 -0.07 -0.04 0.93 1.08 1spxA1 LEU 256 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 1spxA1 VAL 257 H 0.03 0.22 0.20 -0.55 8.24 8.14 1spxA1 VAL 257 HA 0.02 0.10 0.63 -0.75 4.13 4.12 1spxA1 VAL 257 HB 0.03 0.00 0.14 -0.04 2.12 2.26 1spxA1 VAL 257 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.79 1spxA1 VAL 257 HG23 0.01 0.05 -0.01 -0.04 0.95 0.95 1spxA1 VAL 258 H 0.03 0.60 -0.01 -0.55 8.24 8.31 1spxA1 VAL 258 HA 0.02 0.15 0.77 -0.75 4.13 4.31 1spxA1 VAL 258 HB 0.03 -0.06 0.07 -0.04 2.12 2.13 1spxA1 VAL 258 HG13 0.02 0.00 -0.08 -0.04 0.97 0.88 1spxA1 VAL 258 HG23 0.05 0.07 -0.31 -0.04 0.95 0.71 1spxA1 ASP 259 H 0.02 0.17 -0.00 -0.55 8.40 8.04 1spxA1 ASP 259 HA 0.02 0.16 1.04 -0.75 4.63 5.09 1spxA1 ASP 259 HB2 0.01 -0.00 0.26 -0.04 2.71 2.94 1spxA1 ASP 259 HB3 0.02 0.18 -0.18 -0.04 2.70 2.68 1spxA1 GLY 260 H 0.01 0.19 0.05 -0.55 8.43 8.14 1spxA1 GLY 260 HA2 0.01 0.12 0.35 -0.51 4.01 3.98 1spxA1 GLY 260 HA3 0.01 0.13 0.42 -0.51 4.01 4.05 1spxA1 GLY 261 H 0.01 -0.12 -0.59 -0.55 8.43 7.19 1spxA1 GLY 261 HA2 0.01 0.01 0.24 -0.51 4.01 3.77 1spxA1 GLY 261 HA3 0.01 0.24 0.61 -0.51 4.01 4.35 1spxA1 SER 262 H 0.00 0.44 -0.12 -0.55 8.46 8.24 1spxA1 SER 262 HA -0.01 0.22 0.41 -0.75 4.49 4.36 1spxA1 SER 262 HB2 -0.00 -0.17 0.21 -0.04 3.95 3.94 1spxA1 SER 262 HB3 -0.01 0.05 0.08 -0.04 3.93 4.00 1spxA1 SER 263 H 0.00 -0.02 -0.15 -0.55 8.46 7.74 1spxA1 SER 263 HA -0.09 0.16 0.40 -0.75 4.49 4.20 1spxA1 SER 263 HB2 0.06 0.07 0.04 -0.04 3.95 4.08 1spxA1 SER 263 HB3 0.03 -0.03 0.05 -0.04 3.93 3.93 1spxA1 LEU 264 H 0.00 0.32 -0.49 -0.55 8.37 7.66 1spxA1 LEU 264 HA 0.02 0.10 0.59 -0.75 4.35 4.31 1spxA1 LEU 264 HB2 0.01 0.20 0.06 -0.04 1.64 1.86 1spxA1 LEU 264 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 1spxA1 LEU 264 HG 0.02 -0.16 -0.07 -0.04 1.64 1.39 1spxA1 LEU 264 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 1spxA1 LEU 264 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1spxA1 ILE 265 H -0.02 0.42 -0.32 -0.55 8.25 7.78 1spxA1 ILE 265 HA -0.00 0.14 0.50 -0.75 4.18 4.06 1spxA1 ILE 265 HB -0.02 0.13 0.14 -0.04 1.89 2.10 1spxA1 ILE 265 HG12 -0.01 0.04 -0.02 -0.04 1.49 1.47 1spxA1 ILE 265 HG13 -0.01 0.07 -0.01 -0.04 1.21 1.22 1spxA1 ILE 265 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.93 1spxA1 ILE 265 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73