============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 14.856 -5.671 110.362 -99.200 -91.000 HIS 4 0.900 21.686 -5.099 116.343 -99.200 -91.000 PHE 6 1.000 26.434 -7.950 112.314 -99.200 -91.000 PHE 17 1.000 11.313 0.944 103.367 -99.200 -91.000 PHE 30 1.000 32.331 10.471 109.090 -99.200 -91.000 PHE 39 1.000 24.214 1.644 104.310 -99.200 -91.000 PHE 41 1.000 16.262 0.734 101.535 -99.200 -91.000 HIS 51 0.900 24.232 1.299 94.117 -99.200 -91.000 PHE 63 1.000 20.798 9.077 96.451 -99.200 -91.000 TRP 72 1.040 25.086 -0.171 87.826 -99.200 -91.000 TRP6 72 1.020 23.940 -0.321 89.887 -99.200 -91.000 TYR 80 0.840 31.280 12.120 101.753 -99.200 -91.000 PHE 84 1.000 26.735 10.434 104.928 -99.200 -91.000 HIS 96 0.900 7.510 10.430 101.288 -99.200 -91.000 PHE 100 1.000 12.345 3.800 97.333 -99.200 -91.000 PHE 104 1.000 22.341 11.156 102.468 -99.200 -91.000 TYR 106 0.840 25.282 18.274 109.652 -99.200 -91.000 TYR 111 0.840 11.984 14.721 98.418 -99.200 -91.000 TYR 112 0.840 16.381 6.604 92.536 -99.200 -91.000 TYR 125 0.840 27.180 -1.387 106.093 -99.200 -91.000 PHE 132 1.000 27.977 5.777 106.922 -99.200 -91.000 HIS 141 0.900 9.791 3.481 112.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ulcA1 MET 1 HA -0.19 -0.12 0.29 -0.75 4.52 3.74 1ulcA1 MET 1 HB2 -0.08 -0.03 0.10 -0.04 2.15 2.09 1ulcA1 MET 1 HB3 -0.04 -0.01 0.13 -0.04 2.03 2.07 1ulcA1 MET 1 HG2 -0.17 -0.12 0.01 -0.04 2.63 2.31 1ulcA1 MET 1 HG3 -1.00 0.10 -0.24 -0.04 2.56 1.38 1ulcA1 MET 1 HE3 -0.06 -0.02 0.04 -0.04 2.10 2.03 1ulcA1 LEU 2 H -0.28 0.05 0.17 -0.55 8.37 7.76 1ulcA1 LEU 2 HA -0.18 0.31 0.99 -0.75 4.35 4.72 1ulcA1 LEU 2 HB2 -0.14 0.00 0.08 -0.04 1.64 1.54 1ulcA1 LEU 2 HB3 -0.22 -0.06 0.12 -0.04 1.64 1.44 1ulcA1 LEU 2 HG -0.35 -0.01 -0.23 -0.04 1.64 1.01 1ulcA1 LEU 2 HD13 -0.04 0.03 0.02 -0.04 0.93 0.90 1ulcA1 LEU 2 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.67 1ulcA1 TYR 3 H -0.03 0.52 0.45 -0.55 8.29 8.69 1ulcA1 TYR 3 HA -0.11 0.13 0.78 -0.75 4.56 4.61 1ulcA1 TYR 3 HB2 -0.05 -0.02 0.03 -0.04 3.06 2.98 1ulcA1 TYR 3 HB3 -0.01 -0.06 -0.03 -0.04 2.98 2.84 1ulcA1 TYR 3 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 1ulcA1 TYR 3 HE2 -0.01 0.06 -0.03 -0.04 6.85 6.83 1ulcA1 HIS 4 H 0.18 0.23 0.07 -0.55 8.41 8.34 1ulcA1 HIS 4 HA -0.02 0.29 0.89 -0.75 4.63 5.04 1ulcA1 HIS 4 HB2 0.18 -0.02 0.17 -0.04 3.26 3.55 1ulcA1 HIS 4 HB3 -0.11 0.00 0.02 -0.04 3.20 3.07 1ulcA1 HIS 4 HD2 -0.03 0.11 -0.02 -0.04 6.97 6.99 1ulcA1 HIS 4 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 1ulcA1 LEU 5 H 0.08 0.51 0.05 -0.55 8.37 8.47 1ulcA1 LEU 5 HA 0.21 0.09 0.59 -0.75 4.35 4.49 1ulcA1 LEU 5 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 1ulcA1 LEU 5 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 1ulcA1 LEU 5 HG 0.22 -0.02 -0.29 -0.04 1.64 1.51 1ulcA1 LEU 5 HD13 0.14 0.01 -0.14 -0.04 0.93 0.89 1ulcA1 LEU 5 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 1ulcA1 PHE 6 H 0.52 0.21 0.10 -0.55 8.34 8.62 1ulcA1 PHE 6 HA 0.18 -0.03 0.60 -0.75 4.62 4.62 1ulcA1 PHE 6 HB2 0.06 0.00 0.03 -0.04 3.15 3.20 1ulcA1 PHE 6 HB3 0.03 0.09 -0.00 -0.04 3.06 3.14 1ulcA1 PHE 6 HD2 0.06 0.07 -0.01 -0.04 7.28 7.37 1ulcA1 PHE 6 HE2 0.07 0.02 -0.00 -0.04 7.38 7.42 1ulcA1 PHE 6 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1ulcA1 VAL 7 H 0.10 0.06 0.11 -0.55 8.24 7.96 1ulcA1 VAL 7 HA -0.97 0.05 0.35 -0.75 4.13 2.80 1ulcA1 VAL 7 HB -0.48 0.04 0.02 -0.04 2.12 1.66 1ulcA1 VAL 7 HG13 -0.09 0.00 -0.03 -0.04 0.97 0.81 1ulcA1 VAL 7 HG23 -0.62 -0.01 -0.06 -0.04 0.95 0.22 1ulcA1 ASN 8 H -0.33 0.28 0.31 -0.55 8.53 8.23 1ulcA1 ASN 8 HA -0.09 -0.05 0.54 -0.75 4.76 4.40 1ulcA1 ASN 8 HB2 -0.07 0.18 0.08 -0.04 2.88 3.03 1ulcA1 ASN 8 HB3 -0.06 -0.04 0.26 -0.04 2.79 2.91 1ulcA1 ASN 8 HD21 -0.11 0.10 0.07 -0.04 7.03 7.05 1ulcA1 ASN 8 HD22 -0.08 0.02 -0.02 -0.04 7.74 7.62 1ulcA1 ASN 9 H 0.02 0.46 0.20 -0.55 8.53 8.66 1ulcA1 ASN 9 HA 0.02 0.03 0.48 -0.75 4.76 4.53 1ulcA1 ASN 9 HB2 0.04 0.17 -0.43 -0.04 2.88 2.62 1ulcA1 ASN 9 HB3 0.14 0.04 -0.12 -0.04 2.79 2.81 1ulcA1 ASN 9 HD21 -0.04 -0.03 0.08 -0.04 7.03 7.00 1ulcA1 ASN 9 HD22 -0.05 0.01 0.02 -0.04 7.74 7.67 1ulcA1 GLN 10 H 0.05 0.27 0.25 -0.55 8.47 8.49 1ulcA1 GLN 10 HA 0.06 0.19 0.81 -0.75 4.36 4.67 1ulcA1 GLN 10 HB2 -0.02 0.08 -0.04 -0.04 2.15 2.13 1ulcA1 GLN 10 HB3 0.01 -0.04 -0.22 -0.04 2.02 1.73 1ulcA1 GLN 10 HG2 0.01 -0.05 -0.12 -0.04 2.40 2.20 1ulcA1 GLN 10 HG3 0.00 0.00 -0.36 -0.04 2.39 1.99 1ulcA1 GLN 10 HE21 -0.01 0.01 -0.17 -0.04 6.97 6.76 1ulcA1 GLN 10 HE22 -0.01 -0.01 -0.26 -0.04 7.69 7.36 1ulcA1 VAL 11 H -0.07 0.50 0.32 -0.55 8.24 8.44 1ulcA1 VAL 11 HA 0.01 0.17 0.93 -0.75 4.13 4.49 1ulcA1 VAL 11 HB -0.09 0.07 -0.03 -0.04 2.12 2.03 1ulcA1 VAL 11 HG13 0.12 -0.02 -0.26 -0.04 0.97 0.77 1ulcA1 VAL 11 HG23 -0.31 0.01 0.02 -0.04 0.95 0.63 1ulcA1 LYS 12 H -0.00 0.17 0.12 -0.55 8.42 8.16 1ulcA1 LYS 12 HA -0.05 0.11 0.76 -0.75 4.32 4.39 1ulcA1 LYS 12 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 1ulcA1 LYS 12 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 1ulcA1 LYS 12 HG2 0.02 0.17 -0.20 -0.04 1.46 1.41 1ulcA1 LYS 12 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1ulcA1 LYS 12 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1ulcA1 LYS 12 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1ulcA1 LYS 12 HE2 0.03 0.07 -0.04 -0.04 2.99 3.00 1ulcA1 LYS 12 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ulcA1 LEU 13 H -0.08 0.49 0.29 -0.55 8.37 8.52 1ulcA1 LEU 13 HA -0.12 -0.01 0.41 -0.75 4.35 3.88 1ulcA1 LEU 13 HB2 0.02 0.04 -0.03 -0.04 1.64 1.63 1ulcA1 LEU 13 HB3 0.07 0.14 0.00 -0.04 1.64 1.81 1ulcA1 LEU 13 HG -0.19 -0.06 -0.16 -0.04 1.64 1.19 1ulcA1 LEU 13 HD13 0.06 0.00 -0.19 -0.04 0.93 0.76 1ulcA1 LEU 13 HD23 -0.46 -0.01 -0.11 -0.04 0.89 0.27 1ulcA1 GLN 14 H 0.32 0.12 0.17 -0.55 8.47 8.53 1ulcA1 GLN 14 HA 0.09 0.06 0.42 -0.75 4.36 4.18 1ulcA1 GLN 14 HB2 0.13 0.02 0.15 -0.04 2.15 2.42 1ulcA1 GLN 14 HB3 0.12 -0.00 0.08 -0.04 2.02 2.17 1ulcA1 GLN 14 HG2 0.03 -0.00 0.02 -0.04 2.40 2.40 1ulcA1 GLN 14 HG3 0.05 -0.01 -0.04 -0.04 2.39 2.34 1ulcA1 GLN 14 HE21 0.03 -0.02 0.04 -0.04 6.97 6.98 1ulcA1 GLN 14 HE22 0.03 -0.01 0.07 -0.04 7.69 7.74 1ulcA1 ASN 15 H 0.13 0.12 -0.12 -0.55 8.53 8.12 1ulcA1 ASN 15 HA 0.06 0.16 0.81 -0.75 4.76 5.04 1ulcA1 ASN 15 HB2 0.09 0.02 -0.10 -0.04 2.88 2.85 1ulcA1 ASN 15 HB3 0.06 0.01 0.03 -0.04 2.79 2.84 1ulcA1 ASN 15 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1ulcA1 ASN 15 HD22 0.04 -0.01 0.01 -0.04 7.74 7.73 1ulcA1 ASP 16 H 0.06 0.08 0.08 -0.55 8.40 8.07 1ulcA1 ASP 16 HA 0.12 0.21 0.46 -0.75 4.63 4.66 1ulcA1 ASP 16 HB2 0.06 -0.03 0.09 -0.04 2.71 2.78 1ulcA1 ASP 16 HB3 0.08 -0.00 -0.17 -0.04 2.70 2.57 1ulcA1 PHE 17 H 0.28 0.60 0.29 -0.55 8.34 8.96 1ulcA1 PHE 17 HA 0.10 0.12 0.55 -0.75 4.62 4.63 1ulcA1 PHE 17 HB2 0.15 0.05 0.07 -0.04 3.15 3.37 1ulcA1 PHE 17 HB3 0.21 -0.20 0.23 -0.04 3.06 3.26 1ulcA1 PHE 17 HD2 0.21 -0.02 -0.12 -0.04 7.28 7.31 1ulcA1 PHE 17 HE2 0.13 -0.03 -0.40 -0.04 7.38 7.04 1ulcA1 PHE 17 HZ 0.06 0.22 -0.22 -0.04 7.32 7.34 1ulcA1 LYS 18 H -0.24 0.26 0.17 -0.55 8.42 8.06 1ulcA1 LYS 18 HA -0.03 0.11 0.81 -0.75 4.32 4.45 1ulcA1 LYS 18 HB2 -0.03 -0.00 0.15 -0.04 1.87 1.94 1ulcA1 LYS 18 HB3 0.00 -0.08 -0.25 -0.04 1.79 1.43 1ulcA1 LYS 18 HG2 -0.06 0.07 0.01 -0.04 1.46 1.44 1ulcA1 LYS 18 HG3 -0.08 0.24 -0.12 -0.04 1.46 1.46 1ulcA1 LYS 18 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1ulcA1 LYS 18 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.56 1ulcA1 LYS 18 HE2 -0.03 0.07 0.02 -0.04 2.99 3.01 1ulcA1 LYS 18 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1ulcA1 PRO 19 HA -0.16 0.02 0.49 -0.51 4.44 4.28 1ulcA1 PRO 19 HB2 -0.06 0.05 0.09 -0.04 2.28 2.32 1ulcA1 PRO 19 HB3 -0.07 0.03 0.02 -0.04 2.02 1.95 1ulcA1 PRO 19 HG2 -0.05 0.06 0.08 -0.04 2.03 2.08 1ulcA1 PRO 19 HG3 -0.10 -0.02 0.11 -0.04 2.03 1.98 1ulcA1 PRO 19 HD2 -0.05 0.12 0.20 -0.04 3.68 3.90 1ulcA1 PRO 19 HD3 -0.06 0.11 0.16 -0.04 3.65 3.82 1ulcA1 GLU 20 H -0.17 0.67 0.38 -0.55 8.60 8.93 1ulcA1 GLU 20 HA -0.11 -0.04 0.41 -0.75 4.29 3.79 1ulcA1 GLU 20 HB2 -0.08 0.38 0.57 -0.04 2.09 2.93 1ulcA1 GLU 20 HB3 -0.05 -0.08 0.25 -0.04 1.99 2.07 1ulcA1 GLU 20 HG2 -0.05 -0.06 -0.39 -0.04 2.34 1.80 1ulcA1 GLU 20 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 1ulcA1 SER 21 H -0.31 0.40 -0.30 -0.55 8.46 7.71 1ulcA1 SER 21 HA -0.14 0.21 0.34 -0.75 4.49 4.15 1ulcA1 SER 21 HB2 -1.18 0.07 0.18 -0.04 3.95 2.97 1ulcA1 SER 21 HB3 -0.89 -0.02 0.02 -0.04 3.93 3.00 1ulcA1 VAL 22 H 0.12 0.44 0.26 -0.55 8.24 8.51 1ulcA1 VAL 22 HA 0.20 0.26 1.08 -0.75 4.13 4.92 1ulcA1 VAL 22 HB 0.15 -0.04 0.05 -0.04 2.12 2.24 1ulcA1 VAL 22 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.82 1ulcA1 VAL 22 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.67 1ulcA1 ALA 23 H 0.30 0.74 0.36 -0.55 8.40 9.25 1ulcA1 ALA 23 HA 0.20 0.19 0.94 -0.75 4.34 4.91 1ulcA1 ALA 23 HB3 0.02 -0.03 0.03 -0.04 1.41 1.40 1ulcA1 ALA 24 H 0.09 0.52 0.14 -0.55 8.40 8.60 1ulcA1 ALA 24 HA -0.00 0.17 1.06 -0.75 4.34 4.82 1ulcA1 ALA 24 HB3 0.07 0.00 0.11 -0.04 1.41 1.55 1ulcA1 ILE 25 H -0.11 0.76 0.37 -0.55 8.25 8.73 1ulcA1 ILE 25 HA -0.14 0.32 0.98 -0.75 4.18 4.58 1ulcA1 ILE 25 HB -0.33 -0.01 0.21 -0.04 1.89 1.72 1ulcA1 ILE 25 HG12 -0.25 -0.00 -0.14 -0.04 1.49 1.06 1ulcA1 ILE 25 HG13 -0.17 -0.01 -0.17 -0.04 1.21 0.82 1ulcA1 ILE 25 HG23 -0.54 -0.02 -0.17 -0.04 0.93 0.16 1ulcA1 ILE 25 HD13 -0.54 -0.02 -0.11 -0.04 0.88 0.17 1ulcA1 ARG 26 H -0.12 0.67 0.37 -0.55 8.46 8.83 1ulcA1 ARG 26 HA -0.14 0.23 1.05 -0.75 4.34 4.73 1ulcA1 ARG 26 HB2 -0.05 -0.08 0.08 -0.04 1.90 1.82 1ulcA1 ARG 26 HB3 -0.05 0.09 -0.03 -0.04 1.80 1.77 1ulcA1 ARG 26 HG2 -0.06 0.08 -0.14 -0.04 1.67 1.50 1ulcA1 ARG 26 HG3 -0.05 -0.04 -0.49 -0.04 1.67 1.04 1ulcA1 ARG 26 HD2 -0.03 0.04 -0.07 -0.04 3.22 3.12 1ulcA1 ARG 26 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.04 1ulcA1 SER 27 H -0.15 0.74 0.26 -0.55 8.46 8.77 1ulcA1 SER 27 HA -0.05 0.07 0.97 -0.75 4.49 4.72 1ulcA1 SER 27 HB2 -0.18 -0.04 0.10 -0.04 3.95 3.79 1ulcA1 SER 27 HB3 -0.07 0.19 0.20 -0.04 3.93 4.21 1ulcA1 SER 28 H 0.01 0.12 0.22 -0.55 8.46 8.26 1ulcA1 SER 28 HA 0.01 0.21 0.75 -0.75 4.49 4.71 1ulcA1 SER 28 HB2 0.00 -0.00 0.18 -0.04 3.95 4.09 1ulcA1 SER 28 HB3 -0.02 0.01 0.05 -0.04 3.93 3.94 1ulcA1 ALA 29 H 0.10 0.06 -0.18 -0.55 8.40 7.84 1ulcA1 ALA 29 HA 0.11 0.21 0.56 -0.75 4.34 4.46 1ulcA1 ALA 29 HB3 0.07 -0.00 -0.11 -0.04 1.41 1.32 1ulcA1 PHE 30 H 0.18 0.19 0.08 -0.55 8.34 8.24 1ulcA1 PHE 30 HA 0.15 0.30 0.80 -0.75 4.62 5.11 1ulcA1 PHE 30 HB2 0.12 0.06 -0.16 -0.04 3.15 3.12 1ulcA1 PHE 30 HB3 0.08 -0.07 0.15 -0.04 3.06 3.18 1ulcA1 PHE 30 HD2 0.14 0.03 -0.01 -0.04 7.28 7.40 1ulcA1 PHE 30 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.34 1ulcA1 PHE 30 HZ 0.17 0.00 -0.04 -0.04 7.32 7.40 1ulcA1 ASN 31 H -0.26 0.62 -0.02 -0.55 8.53 8.32 1ulcA1 ASN 31 HA -0.20 0.08 0.73 -0.75 4.76 4.63 1ulcA1 ASN 31 HB2 -0.23 0.14 0.27 -0.04 2.88 3.01 1ulcA1 ASN 31 HB3 -0.15 -0.05 0.06 -0.04 2.79 2.61 1ulcA1 ASN 31 HD21 -0.01 0.04 -0.35 -0.04 7.03 6.67 1ulcA1 ASN 31 HD22 -0.10 0.36 -0.31 -0.04 7.74 7.66 1ulcA1 SER 32 H -0.39 0.32 0.06 -0.55 8.46 7.90 1ulcA1 SER 32 HA -0.67 0.06 0.29 -0.75 4.49 3.41 1ulcA1 SER 32 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1ulcA1 SER 32 HB3 0.04 0.02 0.11 -0.04 3.93 4.07 1ulcA1 LYS 33 H -0.17 -0.00 -0.45 -0.55 8.42 7.24 1ulcA1 LYS 33 HA -0.08 0.15 0.71 -0.75 4.32 4.34 1ulcA1 LYS 33 HB2 -0.09 -0.01 -0.02 -0.04 1.87 1.71 1ulcA1 LYS 33 HB3 -0.07 -0.00 0.11 -0.04 1.79 1.79 1ulcA1 LYS 33 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.37 1ulcA1 LYS 33 HG3 -0.06 -0.08 -0.06 -0.04 1.46 1.22 1ulcA1 LYS 33 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1ulcA1 LYS 33 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.61 1ulcA1 LYS 33 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 1ulcA1 LYS 33 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1ulcA1 GLY 34 H -0.24 0.69 -0.10 -0.55 8.43 8.24 1ulcA1 GLY 34 HA2 -0.15 -0.03 0.38 -0.51 4.01 3.70 1ulcA1 GLY 34 HA3 -0.22 0.11 0.20 -0.51 4.01 3.59 1ulcA1 GLY 35 H -0.15 0.51 0.20 -0.55 8.43 8.44 1ulcA1 GLY 35 HA2 -0.15 0.15 0.79 -0.51 4.01 4.29 1ulcA1 GLY 35 HA3 -0.13 -0.09 0.40 -0.51 4.01 3.68 1ulcA1 THR 36 H -0.13 0.05 0.17 -0.55 8.28 7.82 1ulcA1 THR 36 HA -0.18 0.36 0.61 -0.75 4.39 4.43 1ulcA1 THR 36 HB -0.10 -0.08 0.13 -0.04 4.32 4.24 1ulcA1 THR 36 HG23 -0.10 0.00 -0.27 -0.04 1.22 0.82 1ulcA1 THR 37 H -0.16 0.57 0.41 -0.55 8.28 8.55 1ulcA1 THR 37 HA -0.16 0.13 1.06 -0.75 4.39 4.68 1ulcA1 THR 37 HB -0.20 0.01 0.18 -0.04 4.32 4.27 1ulcA1 THR 37 HG23 -0.06 0.00 -0.08 -0.04 1.22 1.04 1ulcA1 VAL 38 H -0.16 0.91 0.45 -0.55 8.24 8.89 1ulcA1 VAL 38 HA -0.11 0.38 1.26 -0.75 4.13 4.90 1ulcA1 VAL 38 HB -0.03 -0.01 0.11 -0.04 2.12 2.14 1ulcA1 VAL 38 HG13 0.06 -0.00 -0.23 -0.04 0.97 0.75 1ulcA1 VAL 38 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.68 1ulcA1 PHE 39 H 0.03 0.56 0.33 -0.55 8.34 8.70 1ulcA1 PHE 39 HA 0.06 0.31 0.97 -0.75 4.62 5.20 1ulcA1 PHE 39 HB2 0.03 -0.04 0.12 -0.04 3.15 3.23 1ulcA1 PHE 39 HB3 0.00 0.02 -0.01 -0.04 3.06 3.03 1ulcA1 PHE 39 HD2 0.00 0.08 -0.06 -0.04 7.28 7.26 1ulcA1 PHE 39 HE2 -0.22 -0.01 -0.14 -0.04 7.38 6.97 1ulcA1 PHE 39 HZ -0.53 -0.01 -0.13 -0.04 7.32 6.60 1ulcA1 ASN 40 H 0.12 0.36 0.18 -0.55 8.53 8.65 1ulcA1 ASN 40 HA 0.21 0.38 1.20 -0.75 4.76 5.79 1ulcA1 ASN 40 HB2 0.10 -0.08 0.01 -0.04 2.88 2.87 1ulcA1 ASN 40 HB3 0.15 0.02 -0.14 -0.04 2.79 2.78 1ulcA1 ASN 40 HD21 0.26 0.02 -0.17 -0.04 7.03 7.09 1ulcA1 ASN 40 HD22 0.13 -0.01 -0.16 -0.04 7.74 7.66 1ulcA1 PHE 41 H 0.27 0.60 0.30 -0.55 8.34 8.96 1ulcA1 PHE 41 HA -0.07 0.23 1.02 -0.75 4.62 5.05 1ulcA1 PHE 41 HB2 -0.15 -0.05 0.26 -0.04 3.15 3.16 1ulcA1 PHE 41 HB3 -0.07 -0.01 0.07 -0.04 3.06 3.01 1ulcA1 PHE 41 HD2 -0.26 0.01 -0.12 -0.04 7.28 6.87 1ulcA1 PHE 41 HE2 -0.80 0.01 -0.12 -0.04 7.38 6.43 1ulcA1 PHE 41 HZ -0.39 0.00 -0.08 -0.04 7.32 6.82 1ulcA1 LEU 42 H -0.01 0.68 0.28 -0.55 8.37 8.78 1ulcA1 LEU 42 HA 0.09 0.29 1.02 -0.75 4.35 5.00 1ulcA1 LEU 42 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.56 1ulcA1 LEU 42 HB3 0.03 0.01 -0.04 -0.04 1.64 1.61 1ulcA1 LEU 42 HG 0.03 -0.09 -0.35 -0.04 1.64 1.19 1ulcA1 LEU 42 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.70 1ulcA1 LEU 42 HD23 0.05 0.02 -0.28 -0.04 0.89 0.64 1ulcA1 SER 43 H 0.07 0.43 0.29 -0.55 8.46 8.71 1ulcA1 SER 43 HA 0.10 0.27 0.83 -0.75 4.49 4.93 1ulcA1 SER 43 HB2 0.07 0.02 0.19 -0.04 3.95 4.19 1ulcA1 SER 43 HB3 0.10 0.14 0.05 -0.04 3.93 4.17 1ulcA1 ALA 44 H 0.06 0.26 0.18 -0.55 8.40 8.35 1ulcA1 ALA 44 HA 0.03 0.14 0.39 -0.75 4.34 4.15 1ulcA1 ALA 44 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1ulcA1 GLY 45 H 0.04 -0.01 -0.30 -0.55 8.43 7.61 1ulcA1 GLY 45 HA2 0.01 0.21 0.52 -0.51 4.01 4.24 1ulcA1 GLY 45 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 1ulcA1 GLU 46 H 0.03 0.54 -0.62 -0.55 8.60 8.01 1ulcA1 GLU 46 HA 0.02 0.08 0.23 -0.75 4.29 3.87 1ulcA1 GLU 46 HB2 -0.00 0.17 0.10 -0.04 2.09 2.32 1ulcA1 GLU 46 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.05 1ulcA1 GLU 46 HG2 0.01 0.05 -0.13 -0.04 2.34 2.22 1ulcA1 GLU 46 HG3 0.01 0.02 -0.46 -0.04 2.34 1.86 1ulcA1 ASN 47 H 0.03 -0.09 -0.17 -0.55 8.53 7.76 1ulcA1 ASN 47 HA -0.01 0.06 0.66 -0.75 4.76 4.72 1ulcA1 ASN 47 HB2 0.06 -0.08 -0.00 -0.04 2.88 2.82 1ulcA1 ASN 47 HB3 0.04 0.12 -0.08 -0.04 2.79 2.84 1ulcA1 ASN 47 HD21 0.02 0.07 -0.05 -0.04 7.03 7.03 1ulcA1 ASN 47 HD22 0.04 -0.02 -0.06 -0.04 7.74 7.66 1ulcA1 ILE 48 H 0.00 0.74 0.20 -0.55 8.25 8.64 1ulcA1 ILE 48 HA 0.11 0.13 0.73 -0.75 4.18 4.39 1ulcA1 ILE 48 HB 0.02 0.03 0.13 -0.04 1.89 2.04 1ulcA1 ILE 48 HG12 0.08 -0.03 -0.22 -0.04 1.49 1.28 1ulcA1 ILE 48 HG13 -0.02 0.04 -0.21 -0.04 1.21 0.98 1ulcA1 ILE 48 HG23 0.28 -0.02 -0.27 -0.04 0.93 0.88 1ulcA1 ILE 48 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 1ulcA1 LEU 49 H 0.16 0.46 0.24 -0.55 8.37 8.69 1ulcA1 LEU 49 HA 0.22 -0.03 0.46 -0.75 4.35 4.25 1ulcA1 LEU 49 HB2 0.24 0.05 0.06 -0.04 1.64 1.95 1ulcA1 LEU 49 HB3 0.33 0.01 0.05 -0.04 1.64 1.98 1ulcA1 LEU 49 HG 0.16 -0.01 -0.04 -0.04 1.64 1.71 1ulcA1 LEU 49 HD13 0.22 0.04 -0.37 -0.04 0.93 0.79 1ulcA1 LEU 49 HD23 0.15 0.02 -0.08 -0.04 0.89 0.93 1ulcA1 LEU 50 H 0.14 0.26 0.08 -0.55 8.37 8.31 1ulcA1 LEU 50 HA -0.05 0.24 0.80 -0.75 4.35 4.58 1ulcA1 LEU 50 HB2 -0.74 0.03 -0.13 -0.04 1.64 0.76 1ulcA1 LEU 50 HB3 -0.40 -0.10 0.11 -0.04 1.64 1.21 1ulcA1 LEU 50 HG -0.20 0.01 -0.33 -0.04 1.64 1.08 1ulcA1 LEU 50 HD13 -0.44 0.01 -0.03 -0.04 0.93 0.44 1ulcA1 LEU 50 HD23 -0.92 -0.01 -0.12 -0.04 0.89 -0.20 1ulcA1 HIS 51 H 0.09 0.67 0.30 -0.55 8.41 8.93 1ulcA1 HIS 51 HA 0.11 0.12 0.93 -0.75 4.63 5.03 1ulcA1 HIS 51 HB2 0.36 -0.04 -0.15 -0.04 3.26 3.39 1ulcA1 HIS 51 HB3 0.15 0.02 0.00 -0.04 3.20 3.32 1ulcA1 HIS 51 HD2 -0.41 -0.03 -0.29 -0.04 6.97 6.20 1ulcA1 HIS 51 HE1 0.03 -0.03 -0.18 -0.04 7.75 7.53 1ulcA1 ILE 52 H -0.22 0.49 0.25 -0.55 8.25 8.22 1ulcA1 ILE 52 HA -0.60 0.29 1.00 -0.75 4.18 4.11 1ulcA1 ILE 52 HB 0.05 -0.07 0.21 -0.04 1.89 2.04 1ulcA1 ILE 52 HG12 -0.06 0.04 -0.21 -0.04 1.49 1.23 1ulcA1 ILE 52 HG13 -0.00 0.02 -0.25 -0.04 1.21 0.94 1ulcA1 ILE 52 HG23 -0.21 -0.00 -0.16 -0.04 0.93 0.52 1ulcA1 ILE 52 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.80 1ulcA1 SER 53 H -0.48 0.83 0.24 -0.55 8.46 8.51 1ulcA1 SER 53 HA -0.25 0.17 0.93 -0.75 4.49 4.59 1ulcA1 SER 53 HB2 -0.26 -0.00 -0.10 -0.04 3.95 3.54 1ulcA1 SER 53 HB3 -0.20 -0.06 0.18 -0.04 3.93 3.81 1ulcA1 ILE 54 H -0.08 0.75 0.24 -0.55 8.25 8.61 1ulcA1 ILE 54 HA -0.01 0.09 0.78 -0.75 4.18 4.29 1ulcA1 ILE 54 HB -0.04 -0.04 0.30 -0.04 1.89 2.07 1ulcA1 ILE 54 HG12 0.31 0.01 -0.10 -0.04 1.49 1.67 1ulcA1 ILE 54 HG13 0.13 -0.00 -0.09 -0.04 1.21 1.21 1ulcA1 ILE 54 HG23 0.15 -0.00 -0.11 -0.04 0.93 0.93 1ulcA1 ILE 54 HD13 0.48 -0.01 -0.09 -0.04 0.88 1.22 1ulcA1 ARG 55 H -0.12 0.74 0.33 -0.55 8.46 8.86 1ulcA1 ARG 55 HA -0.21 0.12 0.90 -0.75 4.34 4.40 1ulcA1 ARG 55 HB2 -0.10 0.09 0.18 -0.04 1.90 2.02 1ulcA1 ARG 55 HB3 -0.12 -0.08 -0.02 -0.04 1.80 1.54 1ulcA1 ARG 55 HG2 -0.11 -0.04 -0.20 -0.04 1.67 1.28 1ulcA1 ARG 55 HG3 -0.11 0.04 -0.34 -0.04 1.67 1.22 1ulcA1 ARG 55 HD2 -0.07 0.04 -0.12 -0.04 3.22 3.03 1ulcA1 ARG 55 HD3 -0.07 -0.02 -0.09 -0.04 3.22 3.00 1ulcA1 PRO 56 HA -1.26 0.05 0.51 -0.51 4.44 3.24 1ulcA1 PRO 56 HB2 -0.20 0.11 0.02 -0.04 2.28 2.17 1ulcA1 PRO 56 HB3 -0.59 0.04 0.03 -0.04 2.02 1.46 1ulcA1 PRO 56 HG2 -0.22 -0.17 0.13 -0.04 2.03 1.73 1ulcA1 PRO 56 HG3 -0.26 0.35 -0.09 -0.04 2.03 1.99 1ulcA1 PRO 56 HD2 -0.26 -0.01 0.04 -0.04 3.68 3.41 1ulcA1 PRO 56 HD3 -0.40 0.23 -0.14 -0.04 3.65 3.30 1ulcA1 GLY 57 H -0.17 0.17 -0.02 -0.55 8.43 7.86 1ulcA1 GLY 57 HA2 -0.05 0.13 0.32 -0.51 4.01 3.89 1ulcA1 GLY 57 HA3 -0.08 0.04 0.33 -0.51 4.01 3.79 1ulcA1 GLU 58 H -0.10 0.13 -0.85 -0.55 8.60 7.23 1ulcA1 GLU 58 HA -0.02 0.16 0.71 -0.75 4.29 4.39 1ulcA1 GLU 58 HB2 -0.06 -0.10 -0.21 -0.04 2.09 1.68 1ulcA1 GLU 58 HB3 -0.05 0.04 -0.09 -0.04 1.99 1.84 1ulcA1 GLU 58 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 1ulcA1 GLU 58 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 1ulcA1 ASN 59 H -0.04 0.35 -0.02 -0.55 8.53 8.27 1ulcA1 ASN 59 HA 0.18 0.03 0.49 -0.75 4.76 4.70 1ulcA1 ASN 59 HB2 0.09 0.05 0.06 -0.04 2.88 3.04 1ulcA1 ASN 59 HB3 0.06 0.13 0.05 -0.04 2.79 2.98 1ulcA1 ASN 59 HD21 0.05 -0.02 0.12 -0.04 7.03 7.13 1ulcA1 ASN 59 HD22 0.05 0.09 0.13 -0.04 7.74 7.97 1ulcA1 VAL 60 H -0.01 0.58 0.11 -0.55 8.24 8.37 1ulcA1 VAL 60 HA 0.09 0.19 0.75 -0.75 4.13 4.41 1ulcA1 VAL 60 HB 0.03 0.17 -0.27 -0.04 2.12 2.01 1ulcA1 VAL 60 HG13 -0.02 -0.05 -0.23 -0.04 0.97 0.64 1ulcA1 VAL 60 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 1ulcA1 ILE 61 H 0.08 0.68 0.29 -0.55 8.25 8.75 1ulcA1 ILE 61 HA -0.04 0.20 1.07 -0.75 4.18 4.65 1ulcA1 ILE 61 HB 0.13 0.04 0.04 -0.04 1.89 2.05 1ulcA1 ILE 61 HG12 0.15 -0.09 -0.06 -0.04 1.49 1.45 1ulcA1 ILE 61 HG13 0.14 -0.08 -0.37 -0.04 1.21 0.86 1ulcA1 ILE 61 HG23 -0.15 -0.01 -0.22 -0.04 0.93 0.51 1ulcA1 ILE 61 HD13 -0.36 0.03 -0.10 -0.04 0.88 0.40 1ulcA1 VAL 62 H -0.18 0.71 0.34 -0.55 8.24 8.56 1ulcA1 VAL 62 HA 0.04 0.28 1.10 -0.75 4.13 4.79 1ulcA1 VAL 62 HB -0.13 -0.08 0.05 -0.04 2.12 1.92 1ulcA1 VAL 62 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 1ulcA1 VAL 62 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.69 1ulcA1 PHE 63 H 0.28 0.76 0.41 -0.55 8.34 9.23 1ulcA1 PHE 63 HA -0.09 0.46 1.15 -0.75 4.62 5.39 1ulcA1 PHE 63 HB2 0.14 0.00 0.21 -0.04 3.15 3.46 1ulcA1 PHE 63 HB3 -0.39 -0.03 0.07 -0.04 3.06 2.67 1ulcA1 PHE 63 HD2 -0.09 0.13 -0.07 -0.04 7.28 7.21 1ulcA1 PHE 63 HE2 0.06 0.00 -0.16 -0.04 7.38 7.24 1ulcA1 PHE 63 HZ 0.35 0.01 -0.14 -0.04 7.32 7.51 1ulcA1 ASN 64 H 0.09 0.48 0.38 -0.55 8.53 8.93 1ulcA1 ASN 64 HA 0.41 0.18 0.56 -0.75 4.76 5.16 1ulcA1 ASN 64 HB2 0.02 -0.03 -0.45 -0.04 2.88 2.38 1ulcA1 ASN 64 HB3 0.08 -0.03 -0.14 -0.04 2.79 2.66 1ulcA1 ASN 64 HD21 0.18 0.42 -0.22 -0.04 7.03 7.38 1ulcA1 ASN 64 HD22 -0.15 -0.08 -0.16 -0.04 7.74 7.30 1ulcA1 SER 65 H 0.46 0.24 0.23 -0.55 8.46 8.85 1ulcA1 SER 65 HA 0.36 0.19 0.62 -0.75 4.49 4.90 1ulcA1 SER 65 HB2 0.30 -0.07 -0.01 -0.04 3.95 4.13 1ulcA1 SER 65 HB3 0.25 0.01 0.10 -0.04 3.93 4.25 1ulcA1 ARG 66 H 0.09 0.57 0.20 -0.55 8.46 8.77 1ulcA1 ARG 66 HA -0.02 0.07 0.31 -0.75 4.34 3.95 1ulcA1 ARG 66 HB2 -0.38 0.18 -0.31 -0.04 1.90 1.35 1ulcA1 ARG 66 HB3 -0.38 0.06 -0.25 -0.04 1.80 1.19 1ulcA1 ARG 66 HG2 -0.80 -0.14 -0.24 -0.04 1.67 0.45 1ulcA1 ARG 66 HG3 -0.48 0.13 -0.48 -0.04 1.67 0.80 1ulcA1 ARG 66 HD2 -1.08 0.23 -0.23 -0.04 3.22 2.10 1ulcA1 ARG 66 HD3 -3.57 -0.10 -0.22 -0.04 3.22 -0.71 1ulcA1 LEU 67 H -0.08 0.17 0.06 -0.55 8.37 7.98 1ulcA1 LEU 67 HA -0.02 0.01 0.56 -0.75 4.35 4.14 1ulcA1 LEU 67 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.54 1ulcA1 LEU 67 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 1ulcA1 LEU 67 HG -0.00 0.03 0.02 -0.04 1.64 1.64 1ulcA1 LEU 67 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1ulcA1 LEU 67 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1ulcA1 LYS 68 H -0.03 0.09 0.07 -0.55 8.42 7.99 1ulcA1 LYS 68 HA -0.07 0.18 0.34 -0.75 4.32 4.02 1ulcA1 LYS 68 HB2 -0.02 0.11 -0.02 -0.04 1.87 1.90 1ulcA1 LYS 68 HB3 -0.03 -0.12 0.04 -0.04 1.79 1.64 1ulcA1 LYS 68 HG2 -0.04 -0.02 -0.23 -0.04 1.46 1.13 1ulcA1 LYS 68 HG3 -0.03 0.05 0.05 -0.04 1.46 1.48 1ulcA1 LYS 68 HD2 -0.01 0.17 0.01 -0.04 1.69 1.82 1ulcA1 LYS 68 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.52 1ulcA1 LYS 68 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.85 1ulcA1 LYS 68 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1ulcA1 ASN 69 H -0.06 -0.04 -0.38 -0.55 8.53 7.50 1ulcA1 ASN 69 HA -0.09 0.27 0.91 -0.75 4.76 5.09 1ulcA1 ASN 69 HB2 -0.04 -0.06 0.04 -0.04 2.88 2.78 1ulcA1 ASN 69 HB3 -0.05 0.01 0.16 -0.04 2.79 2.87 1ulcA1 ASN 69 HD21 -0.03 0.03 -0.09 -0.04 7.03 6.90 1ulcA1 ASN 69 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.58 1ulcA1 GLY 70 H -0.14 0.74 -0.15 -0.55 8.43 8.33 1ulcA1 GLY 70 HA2 -0.07 0.18 0.88 -0.51 4.01 4.48 1ulcA1 GLY 70 HA3 -0.09 -0.11 0.32 -0.51 4.01 3.63 1ulcA1 ALA 71 H -0.06 0.07 0.15 -0.55 8.40 8.02 1ulcA1 ALA 71 HA -0.17 0.14 0.67 -0.75 4.34 4.22 1ulcA1 ALA 71 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 1ulcA1 TRP 72 H 0.09 0.05 0.15 -0.55 7.97 7.72 1ulcA1 TRP 72 HA 0.02 0.17 0.54 -0.75 4.62 4.59 1ulcA1 TRP 72 HB2 0.01 -0.04 0.08 -0.04 3.23 3.24 1ulcA1 TRP 72 HB3 0.03 0.08 0.05 -0.04 3.23 3.34 1ulcA1 TRP 72 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.15 1ulcA1 TRP 72 HE1 -0.07 -0.01 -0.07 -0.04 10.20 10.02 1ulcA1 TRP 72 HE3 -0.00 0.11 -0.13 -0.04 7.59 7.52 1ulcA1 TRP 72 HZ2 -0.26 -0.02 -0.13 -0.04 7.44 7.00 1ulcA1 TRP 72 HZ3 -0.13 -0.03 -0.39 -0.04 7.13 6.53 1ulcA1 TRP 72 HH2 -0.71 -0.04 -0.19 -0.04 7.19 6.21 1ulcA1 GLY 73 H 0.39 0.14 0.20 -0.55 8.43 8.62 1ulcA1 GLY 73 HA2 0.15 0.14 0.75 -0.51 4.01 4.54 1ulcA1 GLY 73 HA3 0.18 0.03 0.40 -0.51 4.01 4.11 1ulcA1 PRO 74 HA 0.09 0.06 0.64 -0.51 4.44 4.72 1ulcA1 PRO 74 HB2 0.08 0.09 0.02 -0.04 2.28 2.43 1ulcA1 PRO 74 HB3 0.07 0.00 0.11 -0.04 2.02 2.16 1ulcA1 PRO 74 HG2 0.09 0.04 0.10 -0.04 2.03 2.22 1ulcA1 PRO 74 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 1ulcA1 PRO 74 HD2 0.11 0.07 0.24 -0.04 3.68 4.05 1ulcA1 PRO 74 HD3 0.09 0.12 0.14 -0.04 3.65 3.96 1ulcA1 GLU 75 H 0.07 0.07 0.18 -0.55 8.60 8.38 1ulcA1 GLU 75 HA 0.13 0.26 0.72 -0.75 4.29 4.65 1ulcA1 GLU 75 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 1ulcA1 GLU 75 HB3 0.05 -0.01 -0.07 -0.04 1.99 1.92 1ulcA1 GLU 75 HG2 -0.06 0.03 -0.09 -0.04 2.34 2.18 1ulcA1 GLU 75 HG3 0.00 0.01 0.03 -0.04 2.34 2.33 1ulcA1 GLU 76 H 0.25 0.64 0.37 -0.55 8.60 9.32 1ulcA1 GLU 76 HA 0.15 0.10 0.86 -0.75 4.29 4.64 1ulcA1 GLU 76 HB2 0.41 0.00 0.23 -0.04 2.09 2.70 1ulcA1 GLU 76 HB3 0.20 0.03 0.09 -0.04 1.99 2.27 1ulcA1 GLU 76 HG2 0.11 0.01 0.02 -0.04 2.34 2.43 1ulcA1 GLU 76 HG3 0.18 0.06 -0.17 -0.04 2.34 2.38 1ulcA1 ARG 77 H 0.13 0.15 0.15 -0.55 8.46 8.34 1ulcA1 ARG 77 HA 0.22 0.39 1.19 -0.75 4.34 5.38 1ulcA1 ARG 77 HB2 0.08 -0.01 0.02 -0.04 1.90 1.95 1ulcA1 ARG 77 HB3 0.08 -0.01 0.08 -0.04 1.80 1.91 1ulcA1 ARG 77 HG2 0.05 0.00 -0.14 -0.04 1.67 1.54 1ulcA1 ARG 77 HG3 0.08 -0.11 -0.41 -0.04 1.67 1.19 1ulcA1 ARG 77 HD2 0.05 0.02 -0.07 -0.04 3.22 3.18 1ulcA1 ARG 77 HD3 0.04 0.03 -0.06 -0.04 3.22 3.18 1ulcA1 ILE 78 H 0.14 0.32 0.34 -0.55 8.25 8.50 1ulcA1 ILE 78 HA 0.09 0.09 0.53 -0.75 4.18 4.15 1ulcA1 ILE 78 HB 0.11 0.11 0.07 -0.04 1.89 2.13 1ulcA1 ILE 78 HG12 0.45 0.01 -0.15 -0.04 1.49 1.76 1ulcA1 ILE 78 HG13 0.18 -0.15 -0.09 -0.04 1.21 1.12 1ulcA1 ILE 78 HG23 0.12 0.02 -0.05 -0.04 0.93 0.98 1ulcA1 ILE 78 HD13 0.31 0.02 -0.10 -0.04 0.88 1.06 1ulcA1 PRO 79 HA 0.07 0.20 0.59 -0.51 4.44 4.79 1ulcA1 PRO 79 HB2 0.01 0.09 0.06 -0.04 2.28 2.40 1ulcA1 PRO 79 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 1ulcA1 PRO 79 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1ulcA1 PRO 79 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 1ulcA1 PRO 79 HD2 0.04 0.14 0.22 -0.04 3.68 4.05 1ulcA1 PRO 79 HD3 0.06 0.11 0.22 -0.04 3.65 3.99 1ulcA1 TYR 80 H 0.16 0.30 -0.20 -0.55 8.29 8.00 1ulcA1 TYR 80 HA -0.07 0.13 0.36 -0.75 4.56 4.23 1ulcA1 TYR 80 HB2 0.01 0.01 -0.23 -0.04 3.06 2.82 1ulcA1 TYR 80 HB3 0.02 -0.10 -0.04 -0.04 2.98 2.81 1ulcA1 TYR 80 HD2 0.12 0.02 -0.08 -0.04 7.15 7.18 1ulcA1 TYR 80 HE2 0.26 0.03 -0.06 -0.04 6.85 7.03 1ulcA1 ALA 81 H 0.03 0.03 -0.05 -0.55 8.40 7.86 1ulcA1 ALA 81 HA -0.26 -0.03 0.36 -0.75 4.34 3.65 1ulcA1 ALA 81 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1ulcA1 GLU 82 H -0.15 0.07 0.15 -0.55 8.60 8.12 1ulcA1 GLU 82 HA -0.07 0.02 0.35 -0.75 4.29 3.84 1ulcA1 GLU 82 HB2 -0.19 0.01 0.12 -0.04 2.09 1.99 1ulcA1 GLU 82 HB3 -0.12 -0.04 0.05 -0.04 1.99 1.84 1ulcA1 GLU 82 HG2 -0.08 -0.10 -0.79 -0.04 2.34 1.32 1ulcA1 GLU 82 HG3 -0.08 0.10 0.01 -0.04 2.34 2.33 1ulcA1 LYS 83 H -0.24 -0.10 0.04 -0.55 8.42 7.57 1ulcA1 LYS 83 HA -0.13 0.24 0.81 -0.75 4.32 4.49 1ulcA1 LYS 83 HB2 -0.86 0.03 0.06 -0.04 1.87 1.05 1ulcA1 LYS 83 HB3 -1.18 -0.10 -0.02 -0.04 1.79 0.45 1ulcA1 LYS 83 HG2 -0.27 0.20 -0.45 -0.04 1.46 0.90 1ulcA1 LYS 83 HG3 -0.48 -0.03 -0.06 -0.04 1.46 0.85 1ulcA1 LYS 83 HD2 -0.14 -0.09 0.03 -0.04 1.69 1.45 1ulcA1 LYS 83 HD3 -0.08 0.07 -0.04 -0.04 1.68 1.59 1ulcA1 LYS 83 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.80 1ulcA1 LYS 83 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1ulcA1 PHE 84 H -0.20 0.00 0.18 -0.55 8.34 7.76 1ulcA1 PHE 84 HA -0.11 0.09 0.93 -0.75 4.62 4.77 1ulcA1 PHE 84 HB2 -0.17 -0.00 0.05 -0.04 3.15 2.99 1ulcA1 PHE 84 HB3 -0.05 0.02 0.01 -0.04 3.06 3.00 1ulcA1 PHE 84 HD2 0.06 0.01 0.00 -0.04 7.28 7.31 1ulcA1 PHE 84 HE2 0.38 0.03 -0.10 -0.04 7.38 7.65 1ulcA1 PHE 84 HZ 0.06 -0.01 -0.10 -0.04 7.32 7.23 1ulcA1 ARG 85 H -0.10 0.13 0.15 -0.55 8.46 8.09 1ulcA1 ARG 85 HA -0.04 0.23 0.97 -0.75 4.34 4.75 1ulcA1 ARG 85 HB2 -0.59 0.01 -0.10 -0.04 1.90 1.19 1ulcA1 ARG 85 HB3 -0.31 -0.03 0.10 -0.04 1.80 1.52 1ulcA1 ARG 85 HG2 -0.05 0.10 -0.50 -0.04 1.67 1.18 1ulcA1 ARG 85 HG3 0.04 0.00 -0.07 -0.04 1.67 1.61 1ulcA1 ARG 85 HD2 -0.11 -0.00 -0.06 -0.04 3.22 3.01 1ulcA1 ARG 85 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.09 1ulcA1 PRO 86 HA -0.00 0.05 0.32 -0.51 4.44 4.30 1ulcA1 PRO 86 HB2 0.13 0.05 0.03 -0.04 2.28 2.44 1ulcA1 PRO 86 HB3 0.06 0.00 0.06 -0.04 2.02 2.11 1ulcA1 PRO 86 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1ulcA1 PRO 86 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1ulcA1 PRO 86 HD2 -0.05 0.12 0.23 -0.04 3.68 3.93 1ulcA1 PRO 86 HD3 -0.45 0.13 0.02 -0.04 3.65 3.31 1ulcA1 PRO 87 HA 0.14 -0.03 0.29 -0.51 4.44 4.34 1ulcA1 PRO 87 HB2 0.07 0.06 0.04 -0.04 2.28 2.41 1ulcA1 PRO 87 HB3 0.07 -0.01 0.08 -0.04 2.02 2.12 1ulcA1 PRO 87 HG2 0.03 0.08 -0.08 -0.04 2.03 2.03 1ulcA1 PRO 87 HG3 0.04 0.01 0.04 -0.04 2.03 2.07 1ulcA1 PRO 87 HD2 0.02 0.12 0.29 -0.04 3.68 4.07 1ulcA1 PRO 87 HD3 0.04 0.08 0.13 -0.04 3.65 3.85 1ulcA1 ASN 88 H 0.01 0.23 -0.21 -0.55 8.53 8.01 1ulcA1 ASN 88 HA 0.03 0.33 0.93 -0.75 4.76 5.29 1ulcA1 ASN 88 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.91 1ulcA1 ASN 88 HB3 -0.02 0.02 0.15 -0.04 2.79 2.91 1ulcA1 ASN 88 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1ulcA1 ASN 88 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.67 1ulcA1 PRO 89 HA -0.02 0.01 0.55 -0.51 4.44 4.46 1ulcA1 PRO 89 HB2 0.07 0.02 -0.03 -0.04 2.28 2.29 1ulcA1 PRO 89 HB3 0.04 -0.09 -0.11 -0.04 2.02 1.82 1ulcA1 PRO 89 HG2 -0.03 -0.07 0.04 -0.04 2.03 1.93 1ulcA1 PRO 89 HG3 0.51 0.03 -0.02 -0.04 2.03 2.52 1ulcA1 PRO 89 HD2 0.12 0.28 -0.22 -0.04 3.68 3.82 1ulcA1 PRO 89 HD3 0.11 -0.07 -0.45 -0.04 3.65 3.20 1ulcA1 SER 90 H 0.04 0.12 0.29 -0.55 8.46 8.36 1ulcA1 SER 90 HA -0.17 0.14 0.95 -0.75 4.49 4.65 1ulcA1 SER 90 HB2 -0.08 0.17 0.13 -0.04 3.95 4.13 1ulcA1 SER 90 HB3 -0.07 0.05 -0.15 -0.04 3.93 3.72 1ulcA1 ILE 91 H -0.15 0.73 0.36 -0.55 8.25 8.64 1ulcA1 ILE 91 HA -0.06 0.26 0.89 -0.75 4.18 4.52 1ulcA1 ILE 91 HB -0.25 -0.07 0.04 -0.04 1.89 1.57 1ulcA1 ILE 91 HG12 0.54 0.10 -0.19 -0.04 1.49 1.90 1ulcA1 ILE 91 HG13 -0.13 -0.07 -0.37 -0.04 1.21 0.59 1ulcA1 ILE 91 HG23 -0.16 -0.00 -0.13 -0.04 0.93 0.60 1ulcA1 ILE 91 HD13 0.12 -0.02 -0.14 -0.04 0.88 0.81 1ulcA1 THR 92 H -0.20 0.59 0.32 -0.55 8.28 8.44 1ulcA1 THR 92 HA -0.06 0.29 1.24 -0.75 4.39 5.12 1ulcA1 THR 92 HB -0.09 -0.03 0.18 -0.04 4.32 4.34 1ulcA1 THR 92 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 1ulcA1 VAL 93 H 0.00 0.58 0.36 -0.55 8.24 8.63 1ulcA1 VAL 93 HA -0.08 0.39 1.23 -0.75 4.13 4.91 1ulcA1 VAL 93 HB -0.11 -0.05 0.13 -0.04 2.12 2.04 1ulcA1 VAL 93 HG13 -0.47 -0.01 -0.17 -0.04 0.97 0.28 1ulcA1 VAL 93 HG23 -0.17 -0.00 -0.16 -0.04 0.95 0.58 1ulcA1 ILE 94 H 0.03 0.61 0.39 -0.55 8.25 8.74 1ulcA1 ILE 94 HA 0.07 0.36 1.13 -0.75 4.18 4.99 1ulcA1 ILE 94 HB -0.08 -0.06 0.10 -0.04 1.89 1.80 1ulcA1 ILE 94 HG12 0.00 0.06 -0.09 -0.04 1.49 1.42 1ulcA1 ILE 94 HG13 0.00 -0.05 -0.43 -0.04 1.21 0.69 1ulcA1 ILE 94 HG23 -0.45 0.01 -0.25 -0.04 0.93 0.19 1ulcA1 ILE 94 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1ulcA1 ASP 95 H -0.16 0.69 0.19 -0.55 8.40 8.58 1ulcA1 ASP 95 HA -0.12 0.09 0.70 -0.75 4.63 4.55 1ulcA1 ASP 95 HB2 -0.10 0.02 -0.05 -0.04 2.71 2.54 1ulcA1 ASP 95 HB3 -0.34 0.14 0.18 -0.04 2.70 2.64 1ulcA1 HIS 96 H -0.07 0.72 0.34 -0.55 8.41 8.85 1ulcA1 HIS 96 HA -0.05 0.17 0.81 -0.75 4.63 4.80 1ulcA1 HIS 96 HB2 -0.00 0.09 0.04 -0.04 3.26 3.35 1ulcA1 HIS 96 HB3 -0.02 -0.04 0.19 -0.04 3.20 3.29 1ulcA1 HIS 96 HD2 0.14 0.02 -0.22 -0.04 6.97 6.87 1ulcA1 HIS 96 HE1 0.03 0.02 -0.07 -0.04 7.75 7.68 1ulcA1 GLY 97 H -0.15 0.09 -0.43 -0.55 8.43 7.40 1ulcA1 GLY 97 HA2 -0.09 0.02 0.35 -0.51 4.01 3.78 1ulcA1 GLY 97 HA3 -0.05 0.17 0.61 -0.51 4.01 4.23 1ulcA1 ASP 98 H -0.03 0.42 -0.06 -0.55 8.40 8.18 1ulcA1 ASP 98 HA -0.05 0.15 0.66 -0.75 4.63 4.63 1ulcA1 ASP 98 HB2 -0.03 0.00 0.12 -0.04 2.71 2.76 1ulcA1 ASP 98 HB3 -0.03 0.00 0.08 -0.04 2.70 2.71 1ulcA1 ARG 99 H -0.06 0.14 -0.26 -0.55 8.46 7.73 1ulcA1 ARG 99 HA -0.04 0.05 0.64 -0.75 4.34 4.23 1ulcA1 ARG 99 HB2 0.11 0.09 -0.36 -0.04 1.90 1.70 1ulcA1 ARG 99 HB3 0.02 0.04 -0.34 -0.04 1.80 1.48 1ulcA1 ARG 99 HG2 0.07 -0.13 -0.18 -0.04 1.67 1.39 1ulcA1 ARG 99 HG3 0.23 0.11 -0.42 -0.04 1.67 1.55 1ulcA1 ARG 99 HD2 0.06 0.01 -0.20 -0.04 3.22 3.06 1ulcA1 ARG 99 HD3 -0.03 -0.02 -0.16 -0.04 3.22 2.97 1ulcA1 PHE 100 H 0.31 0.87 0.32 -0.55 8.34 9.28 1ulcA1 PHE 100 HA 0.07 0.18 1.05 -0.75 4.62 5.16 1ulcA1 PHE 100 HB2 0.09 -0.01 0.05 -0.04 3.15 3.24 1ulcA1 PHE 100 HB3 -0.04 0.03 -0.03 -0.04 3.06 2.98 1ulcA1 PHE 100 HD2 0.15 0.07 -0.18 -0.04 7.28 7.28 1ulcA1 PHE 100 HE2 0.19 0.02 -0.14 -0.04 7.38 7.40 1ulcA1 PHE 100 HZ 0.12 0.01 -0.11 -0.04 7.32 7.30 1ulcA1 GLN 101 H 0.18 0.57 0.39 -0.55 8.47 9.06 1ulcA1 GLN 101 HA -0.22 0.27 1.02 -0.75 4.36 4.69 1ulcA1 GLN 101 HB2 0.47 -0.02 -0.04 -0.04 2.15 2.51 1ulcA1 GLN 101 HB3 0.14 -0.06 0.17 -0.04 2.02 2.23 1ulcA1 GLN 101 HG2 -0.25 0.04 -0.20 -0.04 2.40 1.95 1ulcA1 GLN 101 HG3 -0.52 -0.00 -0.06 -0.04 2.39 1.76 1ulcA1 GLN 101 HE21 0.06 0.01 -0.07 -0.04 6.97 6.93 1ulcA1 GLN 101 HE22 -0.06 -0.01 -0.10 -0.04 7.69 7.47 1ulcA1 ILE 102 H -0.32 0.66 0.30 -0.55 8.25 8.34 1ulcA1 ILE 102 HA -0.21 0.37 1.20 -0.75 4.18 4.78 1ulcA1 ILE 102 HB -0.26 -0.03 0.13 -0.04 1.89 1.69 1ulcA1 ILE 102 HG12 0.09 -0.01 -0.13 -0.04 1.49 1.40 1ulcA1 ILE 102 HG13 -0.14 0.03 -0.23 -0.04 1.21 0.83 1ulcA1 ILE 102 HG23 -0.38 0.00 -0.16 -0.04 0.93 0.35 1ulcA1 ILE 102 HD13 -0.18 -0.03 -0.27 -0.04 0.88 0.36 1ulcA1 ARG 103 H -0.27 0.62 0.33 -0.55 8.46 8.60 1ulcA1 ARG 103 HA -0.25 0.15 0.96 -0.75 4.34 4.45 1ulcA1 ARG 103 HB2 -0.13 -0.05 0.07 -0.04 1.90 1.75 1ulcA1 ARG 103 HB3 -0.11 0.10 -0.02 -0.04 1.80 1.72 1ulcA1 ARG 103 HG2 -0.08 0.11 -0.03 -0.04 1.67 1.64 1ulcA1 ARG 103 HG3 -0.09 -0.13 -0.07 -0.04 1.67 1.34 1ulcA1 ARG 103 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.03 1ulcA1 ARG 103 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.04 1ulcA1 PHE 104 H -0.05 0.24 0.05 -0.55 8.34 8.03 1ulcA1 PHE 104 HA -0.07 0.22 0.88 -0.75 4.62 4.89 1ulcA1 PHE 104 HB2 -0.22 0.22 0.16 -0.04 3.15 3.27 1ulcA1 PHE 104 HB3 -0.42 -0.11 0.18 -0.04 3.06 2.67 1ulcA1 PHE 104 HD2 0.04 0.12 -0.01 -0.04 7.28 7.40 1ulcA1 PHE 104 HE2 0.25 -0.02 -0.11 -0.04 7.38 7.46 1ulcA1 PHE 104 HZ 0.30 -0.05 -0.14 -0.04 7.32 7.40 1ulcA1 ASP 105 H -0.04 0.19 0.33 -0.55 8.40 8.33 1ulcA1 ASP 105 HA -0.17 0.08 0.57 -0.75 4.63 4.35 1ulcA1 ASP 105 HB2 -0.46 0.08 0.22 -0.04 2.71 2.51 1ulcA1 ASP 105 HB3 -0.66 -0.00 0.04 -0.04 2.70 2.04 1ulcA1 TYR 106 H -0.09 0.44 0.15 -0.55 8.29 8.25 1ulcA1 TYR 106 HA -0.02 0.16 0.89 -0.75 4.56 4.83 1ulcA1 TYR 106 HB2 -0.10 0.15 -0.13 -0.04 3.06 2.94 1ulcA1 TYR 106 HB3 -0.05 -0.09 0.07 -0.04 2.98 2.87 1ulcA1 TYR 106 HD2 -0.07 -0.03 -0.35 -0.04 7.15 6.65 1ulcA1 TYR 106 HE2 -0.05 0.02 -0.14 -0.04 6.85 6.64 1ulcA1 GLY 107 H 0.12 0.01 0.12 -0.55 8.43 8.13 1ulcA1 GLY 107 HA2 0.04 -0.08 0.39 -0.51 4.01 3.86 1ulcA1 GLY 107 HA3 0.05 0.17 0.51 -0.51 4.01 4.23 1ulcA1 THR 108 H 0.04 0.04 0.15 -0.55 8.28 7.96 1ulcA1 THR 108 HA 0.03 0.08 0.52 -0.75 4.39 4.26 1ulcA1 THR 108 HB 0.06 -0.01 0.14 -0.04 4.32 4.48 1ulcA1 THR 108 HG23 0.04 -0.02 0.05 -0.04 1.22 1.25 1ulcA1 SER 109 H 0.01 0.01 0.14 -0.55 8.46 8.07 1ulcA1 SER 109 HA -0.14 0.21 0.56 -0.75 4.49 4.37 1ulcA1 SER 109 HB2 -0.30 -0.07 -0.02 -0.04 3.95 3.52 1ulcA1 SER 109 HB3 -0.42 0.00 -0.06 -0.04 3.93 3.41 1ulcA1 ILE 110 H -0.31 0.61 0.37 -0.55 8.25 8.37 1ulcA1 ILE 110 HA -0.13 0.14 0.82 -0.75 4.18 4.26 1ulcA1 ILE 110 HB -0.36 -0.05 0.14 -0.04 1.89 1.58 1ulcA1 ILE 110 HG12 0.10 -0.02 -0.07 -0.04 1.49 1.46 1ulcA1 ILE 110 HG13 0.01 0.05 -0.07 -0.04 1.21 1.15 1ulcA1 ILE 110 HG23 -0.56 -0.01 -0.19 -0.04 0.93 0.13 1ulcA1 ILE 110 HD13 0.18 -0.02 -0.01 -0.04 0.88 1.00 1ulcA1 TYR 111 H 0.03 0.21 0.13 -0.55 8.29 8.11 1ulcA1 TYR 111 HA 0.02 0.34 1.13 -0.75 4.56 5.30 1ulcA1 TYR 111 HB2 -0.02 -0.02 0.11 -0.04 3.06 3.09 1ulcA1 TYR 111 HB3 -0.00 -0.01 -0.05 -0.04 2.98 2.88 1ulcA1 TYR 111 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.04 1ulcA1 TYR 111 HE2 -0.06 0.01 -0.10 -0.04 6.85 6.66 1ulcA1 TYR 112 H 0.22 0.56 0.20 -0.55 8.29 8.72 1ulcA1 TYR 112 HA 0.04 0.16 0.92 -0.75 4.56 4.92 1ulcA1 TYR 112 HB2 -0.12 0.01 -0.12 -0.04 3.06 2.79 1ulcA1 TYR 112 HB3 0.17 -0.11 0.10 -0.04 2.98 3.10 1ulcA1 TYR 112 HD2 0.20 -0.06 -0.13 -0.04 7.15 7.12 1ulcA1 TYR 112 HE2 0.21 0.06 -0.10 -0.04 6.85 6.98 1ulcA1 ASN 113 H -0.18 0.16 0.12 -0.55 8.53 8.09 1ulcA1 ASN 113 HA -0.01 0.05 0.62 -0.75 4.76 4.66 1ulcA1 ASN 113 HB2 -0.15 -0.04 0.11 -0.04 2.88 2.76 1ulcA1 ASN 113 HB3 -0.06 0.14 0.06 -0.04 2.79 2.89 1ulcA1 ASN 113 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 1ulcA1 ASN 113 HD22 -0.05 0.00 0.04 -0.04 7.74 7.68 1ulcA1 LYS 114 H -0.03 0.47 0.23 -0.55 8.42 8.54 1ulcA1 LYS 114 HA 0.23 0.05 0.41 -0.75 4.32 4.25 1ulcA1 LYS 114 HB2 -0.03 0.07 -0.02 -0.04 1.87 1.85 1ulcA1 LYS 114 HB3 0.04 -0.06 -0.14 -0.04 1.79 1.59 1ulcA1 LYS 114 HG2 -0.31 -0.00 -0.13 -0.04 1.46 0.98 1ulcA1 LYS 114 HG3 -0.27 -0.10 -0.37 -0.04 1.46 0.68 1ulcA1 LYS 114 HD2 -0.14 0.25 -0.04 -0.04 1.69 1.73 1ulcA1 LYS 114 HD3 -0.09 -0.04 -0.08 -0.04 1.68 1.43 1ulcA1 LYS 114 HE2 -0.70 -0.02 -0.14 -0.04 2.99 2.09 1ulcA1 LYS 114 HE3 -0.50 -0.16 -0.31 -0.04 2.99 1.98 1ulcA1 ARG 115 H 0.20 0.06 0.19 -0.55 8.46 8.35 1ulcA1 ARG 115 HA 0.05 0.23 0.89 -0.75 4.34 4.75 1ulcA1 ARG 115 HB2 0.18 -0.01 0.04 -0.04 1.90 2.07 1ulcA1 ARG 115 HB3 0.09 -0.03 0.03 -0.04 1.80 1.85 1ulcA1 ARG 115 HG2 -0.02 0.03 -0.13 -0.04 1.67 1.52 1ulcA1 ARG 115 HG3 -0.02 0.16 -0.14 -0.04 1.67 1.62 1ulcA1 ARG 115 HD2 0.25 -0.05 -0.03 -0.04 3.22 3.34 1ulcA1 ARG 115 HD3 0.11 -0.04 -0.00 -0.04 3.22 3.24 1ulcA1 ILE 116 H 0.16 0.08 0.08 -0.55 8.25 8.02 1ulcA1 ILE 116 HA 0.07 0.19 0.82 -0.75 4.18 4.51 1ulcA1 ILE 116 HB 0.15 -0.00 0.11 -0.04 1.89 2.10 1ulcA1 ILE 116 HG12 0.08 0.06 -0.16 -0.04 1.49 1.42 1ulcA1 ILE 116 HG13 0.13 -0.05 -0.36 -0.04 1.21 0.88 1ulcA1 ILE 116 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.73 1ulcA1 ILE 116 HD13 0.09 -0.01 -0.30 -0.04 0.88 0.62 1ulcA1 LYS 117 H 0.05 0.20 -0.05 -0.55 8.42 8.06 1ulcA1 LYS 117 HA 0.05 0.12 0.51 -0.75 4.32 4.25 1ulcA1 LYS 117 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 1ulcA1 LYS 117 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 1ulcA1 LYS 117 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 1ulcA1 LYS 117 HG3 0.03 -0.03 0.10 -0.04 1.46 1.52 1ulcA1 LYS 117 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1ulcA1 LYS 117 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1ulcA1 LYS 117 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1ulcA1 LYS 117 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1ulcA1 GLU 118 H 0.09 0.59 0.39 -0.55 8.60 9.12 1ulcA1 GLU 118 HA 0.06 0.07 0.57 -0.75 4.29 4.23 1ulcA1 GLU 118 HB2 0.10 -0.01 -0.09 -0.04 2.09 2.06 1ulcA1 GLU 118 HB3 0.07 -0.06 0.11 -0.04 1.99 2.07 1ulcA1 GLU 118 HG2 0.05 0.16 -0.07 -0.04 2.34 2.44 1ulcA1 GLU 118 HG3 0.06 -0.10 -0.82 -0.04 2.34 1.44 1ulcA1 ASN 119 H 0.08 0.07 0.15 -0.55 8.53 8.28 1ulcA1 ASN 119 HA 0.15 0.21 0.79 -0.75 4.76 5.16 1ulcA1 ASN 119 HB2 0.09 -0.09 0.02 -0.04 2.88 2.86 1ulcA1 ASN 119 HB3 0.12 0.21 -0.03 -0.04 2.79 3.05 1ulcA1 ASN 119 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1ulcA1 ASN 119 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.70 1ulcA1 ALA 120 H 0.31 0.55 0.29 -0.55 8.40 9.00 1ulcA1 ALA 120 HA 0.18 0.10 0.59 -0.75 4.34 4.46 1ulcA1 ALA 120 HB3 0.35 0.01 0.07 -0.04 1.41 1.80 1ulcA1 ALA 121 H 0.08 0.69 0.50 -0.55 8.40 9.12 1ulcA1 ALA 121 HA 0.07 0.19 0.87 -0.75 4.34 4.71 1ulcA1 ALA 121 HB3 0.04 -0.00 -0.09 -0.04 1.41 1.32 1ulcA1 ALA 122 H 0.00 0.40 0.29 -0.55 8.40 8.54 1ulcA1 ALA 122 HA -0.13 0.16 0.78 -0.75 4.34 4.40 1ulcA1 ALA 122 HB3 -0.04 0.01 -0.12 -0.04 1.41 1.21 1ulcA1 ILE 123 H -0.21 0.49 0.32 -0.55 8.25 8.30 1ulcA1 ILE 123 HA -0.42 0.29 1.18 -0.75 4.18 4.48 1ulcA1 ILE 123 HB -0.34 -0.04 0.13 -0.04 1.89 1.60 1ulcA1 ILE 123 HG12 -1.12 0.03 -0.13 -0.04 1.49 0.24 1ulcA1 ILE 123 HG13 -0.45 -0.08 -0.24 -0.04 1.21 0.39 1ulcA1 ILE 123 HG23 -0.58 0.03 -0.08 -0.04 0.93 0.25 1ulcA1 ILE 123 HD13 -0.54 0.01 -0.10 -0.04 0.88 0.21 1ulcA1 ALA 124 H -0.08 0.71 0.39 -0.55 8.40 8.87 1ulcA1 ALA 124 HA 0.03 0.24 1.12 -0.75 4.34 4.98 1ulcA1 ALA 124 HB3 0.03 -0.03 -0.01 -0.04 1.41 1.36 1ulcA1 TYR 125 H 0.11 0.60 0.31 -0.55 8.29 8.76 1ulcA1 TYR 125 HA -0.32 0.29 0.97 -0.75 4.56 4.75 1ulcA1 TYR 125 HB2 0.12 0.01 -0.24 -0.04 3.06 2.91 1ulcA1 TYR 125 HB3 0.01 0.19 0.01 -0.04 2.98 3.15 1ulcA1 TYR 125 HD2 -0.40 0.16 -0.40 -0.04 7.15 6.46 1ulcA1 TYR 125 HE2 -0.11 -0.01 -0.07 -0.04 6.85 6.62 1ulcA1 ASN 126 H -0.11 0.73 0.32 -0.55 8.53 8.93 1ulcA1 ASN 126 HA -0.21 0.04 1.06 -0.75 4.76 4.90 1ulcA1 ASN 126 HB2 -0.03 -0.02 0.03 -0.04 2.88 2.82 1ulcA1 ASN 126 HB3 -0.06 0.02 -0.01 -0.04 2.79 2.70 1ulcA1 ASN 126 HD21 0.03 0.03 -0.17 -0.04 7.03 6.88 1ulcA1 ASN 126 HD22 0.05 -0.02 -0.19 -0.04 7.74 7.54 1ulcA1 ALA 127 H -0.20 0.32 0.17 -0.55 8.40 8.14 1ulcA1 ALA 127 HA -0.14 0.14 0.48 -0.75 4.34 4.07 1ulcA1 ALA 127 HB3 -0.21 0.03 0.03 -0.04 1.41 1.21 1ulcA1 GLU 128 H -0.11 0.18 0.12 -0.55 8.60 8.25 1ulcA1 GLU 128 HA -0.09 0.17 0.69 -0.75 4.29 4.30 1ulcA1 GLU 128 HB2 -0.08 -0.05 0.15 -0.04 2.09 2.07 1ulcA1 GLU 128 HB3 -0.07 0.06 0.03 -0.04 1.99 1.96 1ulcA1 GLU 128 HG2 -0.06 0.05 0.02 -0.04 2.34 2.30 1ulcA1 GLU 128 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.20 1ulcA1 ASN 129 H -0.11 0.07 -0.06 -0.55 8.53 7.88 1ulcA1 ASN 129 HA -0.09 0.24 0.77 -0.75 4.76 4.92 1ulcA1 ASN 129 HB2 -0.08 0.03 -0.04 -0.04 2.88 2.75 1ulcA1 ASN 129 HB3 -0.10 -0.12 0.21 -0.04 2.79 2.74 1ulcA1 ASN 129 HD21 -0.07 -0.00 -0.05 -0.04 7.03 6.87 1ulcA1 ASN 129 HD22 -0.07 0.04 0.05 -0.04 7.74 7.71 1ulcA1 SER 130 H -0.13 0.22 -0.31 -0.55 8.46 7.69 1ulcA1 SER 130 HA -0.18 -0.01 0.20 -0.75 4.49 3.76 1ulcA1 SER 130 HB2 -0.17 0.01 -0.05 -0.04 3.95 3.70 1ulcA1 SER 130 HB3 -0.06 0.16 -0.05 -0.04 3.93 3.94 1ulcA1 LEU 131 H -0.35 0.09 0.13 -0.55 8.37 7.70 1ulcA1 LEU 131 HA -0.39 0.20 0.60 -0.75 4.35 4.01 1ulcA1 LEU 131 HB2 -0.57 0.06 0.10 -0.04 1.64 1.19 1ulcA1 LEU 131 HB3 -1.50 -0.03 -0.07 -0.04 1.64 -0.00 1ulcA1 LEU 131 HG -0.32 -0.07 -0.05 -0.04 1.64 1.16 1ulcA1 LEU 131 HD13 -0.28 0.07 -0.13 -0.04 0.93 0.54 1ulcA1 LEU 131 HD23 -0.33 0.01 -0.07 -0.04 0.89 0.46 1ulcA1 PHE 132 H -0.10 -0.04 -0.14 -0.55 8.34 7.51 1ulcA1 PHE 132 HA 0.06 0.28 0.78 -0.75 4.62 4.98 1ulcA1 PHE 132 HB2 0.18 0.04 -0.04 -0.04 3.15 3.29 1ulcA1 PHE 132 HB3 0.08 -0.07 0.13 -0.04 3.06 3.15 1ulcA1 PHE 132 HD2 0.19 0.11 -0.09 -0.04 7.28 7.45 1ulcA1 PHE 132 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.18 1ulcA1 PHE 132 HZ -1.37 0.00 -0.13 -0.04 7.32 5.78 1ulcA1 SER 133 H 0.23 0.05 0.12 -0.55 8.46 8.32 1ulcA1 SER 133 HA 0.09 0.16 0.53 -0.75 4.49 4.51 1ulcA1 SER 133 HB2 0.03 0.06 0.07 -0.04 3.95 4.06 1ulcA1 SER 133 HB3 0.07 -0.04 0.01 -0.04 3.93 3.93 1ulcA1 SER 134 H 0.03 0.24 0.08 -0.55 8.46 8.26 1ulcA1 SER 134 HA 0.11 0.06 0.69 -0.75 4.49 4.59 1ulcA1 SER 134 HB2 0.05 0.04 -0.12 -0.04 3.95 3.88 1ulcA1 SER 134 HB3 0.04 0.03 0.13 -0.04 3.93 4.09 1ulcA1 PRO 135 HA -0.16 0.09 0.28 -0.51 4.44 4.14 1ulcA1 PRO 135 HB2 -0.38 0.03 -0.34 -0.04 2.28 1.55 1ulcA1 PRO 135 HB3 -1.93 -0.00 -0.33 -0.04 2.02 -0.28 1ulcA1 PRO 135 HG2 -0.44 0.03 -0.26 -0.04 2.03 1.32 1ulcA1 PRO 135 HG3 -0.74 0.02 -0.06 -0.04 2.03 1.21 1ulcA1 PRO 135 HD2 -0.31 0.09 0.22 -0.04 3.68 3.64 1ulcA1 PRO 135 HD3 -0.74 0.08 0.17 -0.04 3.65 3.12 1ulcA1 VAL 136 H -0.05 0.53 0.18 -0.55 8.24 8.35 1ulcA1 VAL 136 HA -0.06 0.10 0.85 -0.75 4.13 4.27 1ulcA1 VAL 136 HB -0.16 0.07 -0.08 -0.04 2.12 1.91 1ulcA1 VAL 136 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 1ulcA1 VAL 136 HG23 -0.15 0.04 -0.05 -0.04 0.95 0.75 1ulcA1 THR 137 H -0.05 0.65 0.33 -0.55 8.28 8.67 1ulcA1 THR 137 HA 0.13 0.16 0.83 -0.75 4.39 4.76 1ulcA1 THR 137 HB -0.01 0.04 0.21 -0.04 4.32 4.52 1ulcA1 THR 137 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 1ulcA1 VAL 138 H 0.07 0.59 0.39 -0.55 8.24 8.74 1ulcA1 VAL 138 HA -0.02 0.42 1.05 -0.75 4.13 4.82 1ulcA1 VAL 138 HB 0.11 -0.08 0.08 -0.04 2.12 2.18 1ulcA1 VAL 138 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.64 1ulcA1 VAL 138 HG23 -0.08 0.01 -0.29 -0.04 0.95 0.55 1ulcA1 ASP 139 H 0.02 0.51 0.23 -0.55 8.40 8.61 1ulcA1 ASP 139 HA -0.05 0.37 1.06 -0.75 4.63 5.26 1ulcA1 ASP 139 HB2 0.03 -0.03 0.20 -0.04 2.71 2.87 1ulcA1 ASP 139 HB3 -0.15 0.06 -0.01 -0.04 2.70 2.56 1ulcA1 VAL 140 H 0.06 0.62 0.24 -0.55 8.24 8.61 1ulcA1 VAL 140 HA 0.16 0.23 1.09 -0.75 4.13 4.86 1ulcA1 VAL 140 HB 0.29 0.00 0.10 -0.04 2.12 2.47 1ulcA1 VAL 140 HG13 0.37 -0.00 -0.14 -0.04 0.97 1.15 1ulcA1 VAL 140 HG23 0.13 -0.03 -0.11 -0.04 0.95 0.91 1ulcA1 HIS 141 H 0.26 0.82 0.47 -0.55 8.41 9.42 1ulcA1 HIS 141 HA 0.05 0.21 0.98 -0.75 4.63 5.12 1ulcA1 HIS 141 HB2 0.04 -0.10 0.10 -0.04 3.26 3.26 1ulcA1 HIS 141 HB3 0.02 0.12 0.16 -0.04 3.20 3.45 1ulcA1 HIS 141 HD2 0.05 0.04 -0.08 -0.04 6.97 6.94 1ulcA1 HIS 141 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.64 1ulcA1 GLY 142 H 0.10 0.19 0.19 -0.55 8.43 8.37 1ulcA1 GLY 142 HA2 0.02 0.09 0.55 -0.51 4.01 4.16 1ulcA1 GLY 142 HA3 0.03 -0.00 0.31 -0.51 4.01 3.84 1ulcA1 LEU 143 H 0.09 0.17 -0.07 -0.55 8.37 8.01 1ulcA1 LEU 143 HA -0.03 0.47 0.38 -0.75 4.35 4.42 1ulcA1 LEU 143 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.68 1ulcA1 LEU 143 HB3 -0.01 0.10 -0.28 -0.04 1.64 1.40 1ulcA1 LEU 143 HG -0.01 0.26 -0.35 -0.04 1.64 1.50 1ulcA1 LEU 143 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1ulcA1 LEU 143 HD23 0.03 -0.04 -0.15 -0.04 0.89 0.69 1ulcA1 LEU 144 H -0.03 0.12 0.12 -0.55 8.37 8.03 1ulcA1 LEU 144 HA -0.12 0.06 0.42 -0.75 4.35 3.95 1ulcA1 LEU 144 HB2 -0.03 -0.05 0.16 -0.04 1.64 1.68 1ulcA1 LEU 144 HB3 -0.03 0.00 0.07 -0.04 1.64 1.64 1ulcA1 LEU 144 HG -0.01 -0.06 -0.00 -0.04 1.64 1.52 1ulcA1 LEU 144 HD13 -0.03 0.05 -0.06 -0.04 0.93 0.84 1ulcA1 LEU 144 HD23 -0.08 0.01 -0.00 -0.04 0.89 0.78 1ulcA1 PRO 145 HA -0.03 0.07 0.50 -0.51 4.44 4.47 1ulcA1 PRO 145 HB2 -0.05 0.10 0.11 -0.04 2.28 2.40 1ulcA1 PRO 145 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.02 1ulcA1 PRO 145 HG2 -0.16 0.06 -0.08 -0.04 2.03 1.80 1ulcA1 PRO 145 HG3 -0.44 0.01 0.04 -0.04 2.03 1.59 1ulcA1 PRO 145 HD2 -0.26 0.01 0.19 -0.04 3.68 3.57 1ulcA1 PRO 145 HD3 -0.54 0.20 0.24 -0.04 3.65 3.51 1ulcA1 PRO 146 HA -0.02 0.03 0.49 -0.51 4.44 4.43 1ulcA1 PRO 146 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.23 1ulcA1 PRO 146 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 1ulcA1 PRO 146 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1ulcA1 PRO 146 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1ulcA1 PRO 146 HD2 -0.00 0.08 0.19 -0.04 3.68 3.91 1ulcA1 PRO 146 HD3 -0.00 0.10 0.19 -0.04 3.65 3.89 1ulcA1 LEU 147 H -0.02 0.07 0.14 -0.55 8.37 8.02 1ulcA1 LEU 147 HA -0.02 0.20 0.72 -0.75 4.35 4.49 1ulcA1 LEU 147 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 1ulcA1 LEU 147 HB3 -0.02 0.07 0.03 -0.04 1.64 1.68 1ulcA1 LEU 147 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 1ulcA1 LEU 147 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1ulcA1 LEU 147 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 1ulcA1 PRO 148 HA -0.00 0.14 0.56 -0.51 4.44 4.63 1ulcA1 PRO 148 HB2 -0.00 -0.09 0.06 -0.04 2.28 2.21 1ulcA1 PRO 148 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1ulcA1 PRO 148 HG2 -0.01 -0.10 0.00 -0.04 2.03 1.88 1ulcA1 PRO 148 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1ulcA1 PRO 148 HD2 -0.02 0.09 0.20 -0.04 3.68 3.92 1ulcA1 PRO 148 HD3 -0.01 0.23 0.13 -0.04 3.65 3.96 1ulcA1 PRO 149 HA -0.00 0.10 0.39 -0.51 4.44 4.41 1ulcA1 PRO 149 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.24 1ulcA1 PRO 149 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1ulcA1 PRO 149 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1ulcA1 PRO 149 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1ulcA1 PRO 149 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1ulcA1 PRO 149 HD3 -0.00 0.17 0.21 -0.04 3.65 3.98 1ulcA1 ALA 150 H -0.00 0.02 -0.44 -0.55 8.40 7.43 1ulcA1 ALA 150 HA -0.00 0.20 0.31 -0.75 4.34 4.09 1ulcA1 ALA 150 HB3 0.00 0.03 -0.09 -0.04 1.41 1.30