============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 6 0.840 -4.705 4.965 7.789 -99.200 -91.000 TRP 8 1.040 -0.633 2.321 6.126 -99.200 -91.000 TRP6 8 1.020 -2.270 3.299 4.751 -99.200 -91.000 TYR 9 0.840 -2.482 8.701 1.945 -99.200 -91.000 PHE 31 1.000 0.566 -0.049 3.531 -99.200 -91.000 TYR 42 0.840 -7.547 6.435 -0.571 -99.200 -91.000 PHE 47 1.000 11.622 -0.958 1.363 -99.200 -91.000 HIS 60 0.900 5.663 1.852 -6.280 -99.200 -91.000 TYR 61 0.840 1.157 -5.175 -4.136 -99.200 -91.000 HIS 62 0.900 -4.232 3.356 -6.743 -99.200 -91.000 TYR 73 0.840 -11.707 2.793 -1.058 -99.200 -91.000 TYR 74 0.840 -10.306 -4.528 -6.372 -99.200 -91.000 TYR 79 0.840 -8.010 -11.132 0.748 -99.200 -91.000 PHE 81 1.000 -10.042 -5.381 3.141 -99.200 -91.000 TYR 90 0.840 -6.663 -6.966 2.720 -99.200 -91.000 HIS 91 0.900 -3.043 -6.330 1.011 -99.200 -91.000 TYR 93 0.840 -3.158 -6.852 12.468 -99.200 -91.000 TYR 104 0.840 7.912 -0.821 9.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1luiA12 ASN 4 H 0.02 -0.02 0.07 -0.55 8.53 8.05 1luiA12 ASN 4 HA 0.01 0.00 0.23 -0.75 4.76 4.24 1luiA12 ASN 4 HB2 0.05 -0.12 0.00 -0.04 2.88 2.78 1luiA12 ASN 4 HB3 0.05 -0.00 0.02 -0.04 2.79 2.82 1luiA12 ASN 4 HD21 0.07 -0.16 0.08 -0.04 7.03 6.98 1luiA12 ASN 4 HD22 0.06 0.05 0.04 -0.04 7.74 7.86 1luiA12 ASN 5 H 0.02 0.03 0.05 -0.55 8.53 8.09 1luiA12 ASN 5 HA -0.05 -0.06 0.41 -0.75 4.76 4.31 1luiA12 ASN 5 HB2 -0.09 0.25 -0.14 -0.04 2.88 2.85 1luiA12 ASN 5 HB3 -0.09 -0.10 0.01 -0.04 2.79 2.57 1luiA12 ASN 5 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.99 1luiA12 ASN 5 HD22 -0.03 0.03 -0.06 -0.04 7.74 7.64 1luiA12 LEU 6 H -0.45 0.07 0.13 -0.55 8.37 7.57 1luiA12 LEU 6 HA 0.12 0.21 0.60 -0.75 4.35 4.53 1luiA12 LEU 6 HB2 -3.25 -0.07 0.12 -0.04 1.64 -1.61 1luiA12 LEU 6 HB3 -0.77 0.04 -0.07 -0.04 1.64 0.80 1luiA12 LEU 6 HG -0.45 0.02 -0.02 -0.04 1.64 1.15 1luiA12 LEU 6 HD13 0.44 -0.01 -0.08 -0.04 0.93 1.23 1luiA12 LEU 6 HD23 -0.12 -0.02 -0.15 -0.04 0.89 0.56 1luiA12 GLU 7 H -0.49 0.00 0.07 -0.55 8.60 7.63 1luiA12 GLU 7 HA 0.25 0.17 0.28 -0.75 4.29 4.23 1luiA12 GLU 7 HB2 -0.04 0.14 -0.11 -0.04 2.09 2.05 1luiA12 GLU 7 HB3 0.15 -0.03 0.08 -0.04 1.99 2.14 1luiA12 GLU 7 HG2 -0.12 -0.16 -0.14 -0.04 2.34 1.88 1luiA12 GLU 7 HG3 -0.02 0.12 -0.04 -0.04 2.34 2.36 1luiA12 THR 8 H -0.34 -0.06 -0.93 -0.55 8.28 6.40 1luiA12 THR 8 HA -0.29 -0.01 0.27 -0.75 4.39 3.61 1luiA12 THR 8 HB -0.33 -0.04 0.07 -0.04 4.32 3.98 1luiA12 THR 8 HG23 -0.61 -0.05 -0.07 -0.04 1.22 0.45 1luiA12 TYR 9 H -0.67 0.73 -0.64 -0.55 8.29 7.16 1luiA12 TYR 9 HA -0.46 0.11 0.80 -0.75 4.56 4.26 1luiA12 TYR 9 HB2 -2.79 -0.18 0.02 -0.04 3.06 0.06 1luiA12 TYR 9 HB3 -2.80 -0.03 0.01 -0.04 2.98 0.13 1luiA12 TYR 9 HD2 -0.36 -0.09 0.03 -0.04 7.15 6.68 1luiA12 TYR 9 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1luiA12 GLU 10 H -0.19 0.19 0.15 -0.55 8.60 8.21 1luiA12 GLU 10 HA -0.14 0.10 0.24 -0.75 4.29 3.73 1luiA12 GLU 10 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 1luiA12 GLU 10 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 1luiA12 GLU 10 HG2 -0.03 -0.08 -0.57 -0.04 2.34 1.62 1luiA12 GLU 10 HG3 -0.11 -0.10 -0.70 -0.04 2.34 1.39 1luiA12 TRP 11 H -0.79 -0.16 -0.80 -0.55 7.97 5.67 1luiA12 TRP 11 HA -0.33 0.46 1.11 -0.75 4.62 5.10 1luiA12 TRP 11 HB2 -2.10 -0.19 -0.37 -0.04 3.23 0.52 1luiA12 TRP 11 HB3 -0.68 0.04 -0.09 -0.04 3.23 2.46 1luiA12 TRP 11 HD1 0.30 0.09 -0.06 -0.04 7.22 7.51 1luiA12 TRP 11 HE1 0.20 0.05 -0.06 -0.04 10.20 10.35 1luiA12 TRP 11 HE3 -0.17 -0.03 -0.77 -0.04 7.59 6.58 1luiA12 TRP 11 HZ2 -1.49 -0.04 -0.12 -0.04 7.44 5.74 1luiA12 TRP 11 HZ3 0.32 -0.10 -0.17 -0.04 7.13 7.15 1luiA12 TRP 11 HH2 -0.43 -0.13 -0.17 -0.04 7.19 6.43 1luiA12 TYR 12 H -0.82 0.26 -0.10 -0.55 8.29 7.08 1luiA12 TYR 12 HA 0.21 -0.05 0.56 -0.75 4.56 4.52 1luiA12 TYR 12 HB2 -0.83 -0.04 -0.16 -0.04 3.06 1.99 1luiA12 TYR 12 HB3 -0.36 0.12 -0.29 -0.04 2.98 2.41 1luiA12 TYR 12 HD2 0.22 0.07 -0.10 -0.04 7.15 7.30 1luiA12 TYR 12 HE2 0.30 0.02 -0.03 -0.04 6.85 7.10 1luiA12 ASN 13 H -0.66 0.92 0.38 -0.55 8.53 8.62 1luiA12 ASN 13 HA -0.23 0.08 0.83 -0.75 4.76 4.69 1luiA12 ASN 13 HB2 -0.16 0.08 0.17 -0.04 2.88 2.93 1luiA12 ASN 13 HB3 -0.15 -0.16 0.05 -0.04 2.79 2.50 1luiA12 ASN 13 HD21 -0.08 -0.14 -0.05 -0.04 7.03 6.73 1luiA12 ASN 13 HD22 -0.09 -0.08 -0.05 -0.04 7.74 7.48 1luiA12 LYS 14 H -0.22 0.18 0.09 -0.55 8.42 7.92 1luiA12 LYS 14 HA -0.18 -0.03 0.52 -0.75 4.32 3.88 1luiA12 LYS 14 HB2 0.09 0.04 0.24 -0.04 1.87 2.20 1luiA12 LYS 14 HB3 0.05 0.03 0.22 -0.04 1.79 2.04 1luiA12 LYS 14 HG2 0.48 -0.07 0.11 -0.04 1.46 1.94 1luiA12 LYS 14 HG3 0.41 -0.04 0.10 -0.04 1.46 1.89 1luiA12 LYS 14 HD2 0.09 0.06 0.01 -0.04 1.69 1.81 1luiA12 LYS 14 HD3 0.17 0.00 0.03 -0.04 1.68 1.84 1luiA12 LYS 14 HE2 0.07 0.06 0.02 -0.04 2.99 3.10 1luiA12 LYS 14 HE3 0.12 -0.05 0.04 -0.04 2.99 3.06 1luiA12 SER 15 H -0.02 0.10 0.11 -0.55 8.46 8.11 1luiA12 SER 15 HA -0.02 0.06 0.33 -0.75 4.49 4.10 1luiA12 SER 15 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.96 1luiA12 SER 15 HB3 -0.03 0.03 -0.07 -0.04 3.93 3.81 1luiA12 ILE 16 H -0.10 -0.22 -1.72 -0.55 8.25 5.65 1luiA12 ILE 16 HA -0.07 -0.07 0.30 -0.75 4.18 3.58 1luiA12 ILE 16 HB -0.14 0.02 -0.10 -0.04 1.89 1.63 1luiA12 ILE 16 HG12 -0.08 -0.11 -0.04 -0.04 1.49 1.22 1luiA12 ILE 16 HG13 -0.09 -0.00 -0.08 -0.04 1.21 1.00 1luiA12 ILE 16 HG23 -0.10 0.01 -0.22 -0.04 0.93 0.57 1luiA12 ILE 16 HD13 -0.08 0.02 -0.15 -0.04 0.88 0.63 1luiA12 SER 17 H -0.09 -0.04 0.14 -0.55 8.46 7.92 1luiA12 SER 17 HA -0.09 0.35 0.85 -0.75 4.49 4.85 1luiA12 SER 17 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.90 1luiA12 SER 17 HB3 -0.09 -0.25 0.21 -0.04 3.93 3.76 1luiA12 ARG 18 H -0.14 0.20 0.15 -0.55 8.46 8.12 1luiA12 ARG 18 HA -0.61 0.16 0.45 -0.75 4.34 3.59 1luiA12 ARG 18 HB2 -0.21 0.07 -0.03 -0.04 1.90 1.69 1luiA12 ARG 18 HB3 -0.24 0.08 0.07 -0.04 1.80 1.67 1luiA12 ARG 18 HG2 -0.12 0.02 0.16 -0.04 1.67 1.69 1luiA12 ARG 18 HG3 -0.10 -0.14 0.17 -0.04 1.67 1.56 1luiA12 ARG 18 HD2 -0.05 0.03 0.04 -0.04 3.22 3.21 1luiA12 ARG 18 HD3 -0.04 0.04 0.02 -0.04 3.22 3.21 1luiA12 ASP 19 H -0.12 0.12 0.04 -0.55 8.40 7.90 1luiA12 ASP 19 HA 0.03 0.16 0.46 -0.75 4.63 4.53 1luiA12 ASP 19 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 1luiA12 ASP 19 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 1luiA12 LYS 20 H -0.09 0.00 -0.35 -0.55 8.42 7.43 1luiA12 LYS 20 HA -0.05 0.13 0.33 -0.75 4.32 3.98 1luiA12 LYS 20 HB2 -0.06 0.04 0.08 -0.04 1.87 1.89 1luiA12 LYS 20 HB3 -0.08 -0.10 0.07 -0.04 1.79 1.64 1luiA12 LYS 20 HG2 -0.05 0.07 0.00 -0.04 1.46 1.44 1luiA12 LYS 20 HG3 -0.06 0.05 -0.04 -0.04 1.46 1.37 1luiA12 LYS 20 HD2 -0.06 0.02 -0.57 -0.04 1.69 1.04 1luiA12 LYS 20 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.51 1luiA12 LYS 20 HE2 -0.05 0.03 -0.09 -0.04 2.99 2.84 1luiA12 LYS 20 HE3 -0.06 0.00 -0.11 -0.04 2.99 2.78 1luiA12 ALA 21 H -0.09 0.33 -0.38 -0.55 8.40 7.71 1luiA12 ALA 21 HA -0.05 0.06 0.28 -0.75 4.34 3.88 1luiA12 ALA 21 HB3 0.03 0.06 -0.06 -0.04 1.41 1.41 1luiA12 GLU 22 H 0.08 0.24 -0.42 -0.55 8.60 7.95 1luiA12 GLU 22 HA -0.08 0.03 0.30 -0.75 4.29 3.79 1luiA12 GLU 22 HB2 0.07 0.11 0.16 -0.04 2.09 2.39 1luiA12 GLU 22 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 1luiA12 GLU 22 HG2 0.03 0.03 -0.03 -0.04 2.34 2.34 1luiA12 GLU 22 HG3 0.21 -0.08 -0.13 -0.04 2.34 2.29 1luiA12 LYS 23 H -0.04 0.56 -0.09 -0.55 8.42 8.30 1luiA12 LYS 23 HA -0.07 0.06 0.36 -0.75 4.32 3.91 1luiA12 LYS 23 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 1luiA12 LYS 23 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 1luiA12 LYS 23 HG2 -0.04 -0.07 0.35 -0.04 1.46 1.66 1luiA12 LYS 23 HG3 -0.06 0.09 0.14 -0.04 1.46 1.60 1luiA12 LYS 23 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 1luiA12 LYS 23 HD3 -0.04 -0.15 -0.04 -0.04 1.68 1.42 1luiA12 LYS 23 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.83 1luiA12 LYS 23 HE3 -0.04 0.06 -0.01 -0.04 2.99 2.95 1luiA12 LEU 24 H -0.08 0.89 -0.09 -0.55 8.37 8.55 1luiA12 LEU 24 HA -0.07 0.09 0.44 -0.75 4.35 4.05 1luiA12 LEU 24 HB2 -0.06 -0.04 0.07 -0.04 1.64 1.57 1luiA12 LEU 24 HB3 -0.07 0.22 0.05 -0.04 1.64 1.80 1luiA12 LEU 24 HG -0.07 -0.15 -0.23 -0.04 1.64 1.15 1luiA12 LEU 24 HD13 -0.07 -0.07 -0.09 -0.04 0.93 0.66 1luiA12 LEU 24 HD23 -0.09 -0.03 -0.07 -0.04 0.89 0.66 1luiA12 LEU 25 H -0.22 0.52 -0.46 -0.55 8.37 7.66 1luiA12 LEU 25 HA -0.31 -0.01 0.42 -0.75 4.35 3.70 1luiA12 LEU 25 HB2 -0.47 0.10 0.23 -0.04 1.64 1.46 1luiA12 LEU 25 HB3 -2.30 -0.09 -0.11 -0.04 1.64 -0.90 1luiA12 LEU 25 HG 0.16 -0.05 -0.22 -0.04 1.64 1.49 1luiA12 LEU 25 HD13 0.10 -0.01 -0.19 -0.04 0.93 0.78 1luiA12 LEU 25 HD23 0.02 -0.06 -0.49 -0.04 0.89 0.32 1luiA12 LEU 26 H -0.40 0.84 -0.06 -0.55 8.37 8.20 1luiA12 LEU 26 HA -0.14 -0.06 0.38 -0.75 4.35 3.77 1luiA12 LEU 26 HB2 -0.12 0.13 0.18 -0.04 1.64 1.79 1luiA12 LEU 26 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.52 1luiA12 LEU 26 HG 0.04 -0.08 0.03 -0.04 1.64 1.59 1luiA12 LEU 26 HD13 -0.18 -0.05 -0.13 -0.04 0.93 0.54 1luiA12 LEU 26 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1luiA12 ASP 27 H -0.11 0.33 -0.42 -0.55 8.40 7.64 1luiA12 ASP 27 HA -0.00 -0.01 0.31 -0.75 4.63 4.17 1luiA12 ASP 27 HB2 -0.05 0.15 0.14 -0.04 2.71 2.91 1luiA12 ASP 27 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1luiA12 THR 28 H 0.01 0.22 -0.53 -0.55 8.28 7.44 1luiA12 THR 28 HA 0.09 0.12 0.69 -0.75 4.39 4.54 1luiA12 THR 28 HB 0.09 -0.04 0.04 -0.04 4.32 4.37 1luiA12 THR 28 HG23 0.33 0.05 0.12 -0.04 1.22 1.68 1luiA12 GLY 29 H 0.48 0.44 0.14 -0.55 8.43 8.95 1luiA12 GLY 29 HA2 0.55 -0.09 0.34 -0.51 4.01 4.29 1luiA12 GLY 29 HA3 0.20 0.14 0.56 -0.51 4.01 4.39 1luiA12 LYS 30 H 0.30 0.08 0.10 -0.55 8.42 8.34 1luiA12 LYS 30 HA 0.02 0.21 0.81 -0.75 4.32 4.61 1luiA12 LYS 30 HB2 0.26 -0.02 -0.05 -0.04 1.87 2.02 1luiA12 LYS 30 HB3 0.34 0.07 -0.01 -0.04 1.79 2.14 1luiA12 LYS 30 HG2 0.42 0.06 -0.13 -0.04 1.46 1.78 1luiA12 LYS 30 HG3 0.33 -0.17 -0.25 -0.04 1.46 1.32 1luiA12 LYS 30 HD2 0.29 -0.10 0.00 -0.04 1.69 1.84 1luiA12 LYS 30 HD3 0.21 0.20 -0.04 -0.04 1.68 2.01 1luiA12 LYS 30 HE2 0.42 0.02 -0.04 -0.04 2.99 3.35 1luiA12 LYS 30 HE3 0.15 -0.10 0.00 -0.04 2.99 3.00 1luiA12 GLU 31 H -0.07 0.20 0.12 -0.55 8.60 8.30 1luiA12 GLU 31 HA -0.20 -0.06 0.66 -0.75 4.29 3.93 1luiA12 GLU 31 HB2 -0.09 0.01 0.10 -0.04 2.09 2.07 1luiA12 GLU 31 HB3 -0.08 0.01 0.21 -0.04 1.99 2.09 1luiA12 GLU 31 HG2 -0.07 0.03 0.00 -0.04 2.34 2.26 1luiA12 GLU 31 HG3 -0.09 0.07 -0.31 -0.04 2.34 1.97 1luiA12 GLY 32 H -0.24 0.06 0.43 -0.55 8.43 8.12 1luiA12 GLY 32 HA2 -0.08 -0.09 0.01 -0.51 4.01 3.34 1luiA12 GLY 32 HA3 -0.06 0.16 0.49 -0.51 4.01 4.10 1luiA12 ALA 33 H -0.23 0.57 0.10 -0.55 8.40 8.30 1luiA12 ALA 33 HA 0.17 0.51 0.39 -0.75 4.34 4.66 1luiA12 ALA 33 HB3 0.36 -0.01 0.08 -0.04 1.41 1.79 1luiA12 PHE 34 H 0.14 0.84 -0.09 -0.55 8.34 8.69 1luiA12 PHE 34 HA 0.05 0.34 1.13 -0.75 4.62 5.39 1luiA12 PHE 34 HB2 -0.08 0.04 -0.15 -0.04 3.15 2.92 1luiA12 PHE 34 HB3 -0.01 -0.03 -0.21 -0.04 3.06 2.77 1luiA12 PHE 34 HD2 -0.09 0.02 -0.12 -0.04 7.28 7.05 1luiA12 PHE 34 HE2 -2.38 -0.06 -0.10 -0.04 7.38 4.81 1luiA12 PHE 34 HZ -1.94 -0.11 -0.25 -0.04 7.32 4.98 1luiA12 MET 35 H -0.03 0.49 0.32 -0.55 8.47 8.71 1luiA12 MET 35 HA -0.35 0.10 1.07 -0.75 4.52 4.58 1luiA12 MET 35 HB2 -0.04 -0.01 -0.17 -0.04 2.15 1.89 1luiA12 MET 35 HB3 -0.01 -0.27 0.04 -0.04 2.03 1.75 1luiA12 MET 35 HG2 -0.07 -0.21 0.25 -0.04 2.63 2.57 1luiA12 MET 35 HG3 -0.08 0.55 0.32 -0.04 2.56 3.31 1luiA12 MET 35 HE3 -0.06 0.03 -0.47 -0.04 2.10 1.57 1luiA12 VAL 36 H 0.04 0.92 0.52 -0.55 8.24 9.17 1luiA12 VAL 36 HA 0.21 0.23 1.01 -0.75 4.13 4.83 1luiA12 VAL 36 HB 1.18 -0.20 -0.11 -0.04 2.12 2.95 1luiA12 VAL 36 HG13 0.62 -0.10 -0.11 -0.04 0.97 1.34 1luiA12 VAL 36 HG23 -0.05 -0.03 -0.34 -0.04 0.95 0.49 1luiA12 ARG 37 H 0.20 0.60 0.30 -0.55 8.46 9.00 1luiA12 ARG 37 HA -0.28 0.17 0.80 -0.75 4.34 4.27 1luiA12 ARG 37 HB2 -0.10 0.36 0.09 -0.04 1.90 2.20 1luiA12 ARG 37 HB3 -0.04 -0.13 -0.34 -0.04 1.80 1.26 1luiA12 ARG 37 HG2 0.09 -0.17 -0.04 -0.04 1.67 1.50 1luiA12 ARG 37 HG3 -0.03 0.20 -0.19 -0.04 1.67 1.62 1luiA12 ARG 37 HD2 -0.10 0.17 -0.43 -0.04 3.22 2.82 1luiA12 ARG 37 HD3 0.02 -0.12 -0.25 -0.04 3.22 2.83 1luiA12 ASP 38 H 0.05 0.13 0.15 -0.55 8.40 8.18 1luiA12 ASP 38 HA 0.09 0.01 0.56 -0.75 4.63 4.54 1luiA12 ASP 38 HB2 0.39 -0.11 0.12 -0.04 2.71 3.07 1luiA12 ASP 38 HB3 0.11 0.04 0.06 -0.04 2.70 2.87 1luiA12 SER 39 H -0.03 0.55 0.27 -0.55 8.46 8.70 1luiA12 SER 39 HA -0.01 0.17 0.92 -0.75 4.49 4.81 1luiA12 SER 39 HB2 0.27 0.06 -0.02 -0.04 3.95 4.22 1luiA12 SER 39 HB3 -0.14 -0.12 0.00 -0.04 3.93 3.64 1luiA12 ARG 40 H -0.03 0.20 0.12 -0.55 8.46 8.18 1luiA12 ARG 40 HA -0.03 0.07 0.35 -0.75 4.34 3.98 1luiA12 ARG 40 HB2 -0.02 0.04 -0.00 -0.04 1.90 1.87 1luiA12 ARG 40 HB3 -0.02 0.02 0.13 -0.04 1.80 1.89 1luiA12 ARG 40 HG2 -0.03 0.00 0.13 -0.04 1.67 1.73 1luiA12 ARG 40 HG3 -0.04 -0.05 0.08 -0.04 1.67 1.62 1luiA12 ARG 40 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 1luiA12 ARG 40 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 1luiA12 THR 41 H -0.04 -0.18 -1.00 -0.55 8.28 6.51 1luiA12 THR 41 HA -0.02 0.07 0.25 -0.75 4.39 3.94 1luiA12 THR 41 HB -0.06 -0.06 0.03 -0.04 4.32 4.18 1luiA12 THR 41 HG23 0.11 -0.03 -0.08 -0.04 1.22 1.17 1luiA12 PRO 42 HA 0.01 0.09 0.35 -0.51 4.44 4.37 1luiA12 PRO 42 HB2 0.02 -0.05 0.01 -0.04 2.28 2.22 1luiA12 PRO 42 HB3 0.03 0.07 0.15 -0.04 2.02 2.23 1luiA12 PRO 42 HG2 0.03 0.03 0.11 -0.04 2.03 2.16 1luiA12 PRO 42 HG3 0.02 0.07 0.13 -0.04 2.03 2.20 1luiA12 PRO 42 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 1luiA12 PRO 42 HD3 -0.00 0.13 0.20 -0.04 3.65 3.93 1luiA12 GLY 43 H -0.04 -0.05 -1.44 -0.55 8.43 6.36 1luiA12 GLY 43 HA2 -0.12 0.07 0.26 -0.51 4.01 3.71 1luiA12 GLY 43 HA3 -0.07 0.16 0.92 -0.51 4.01 4.51 1luiA12 THR 44 H -0.08 -0.09 -0.08 -0.55 8.28 7.48 1luiA12 THR 44 HA -0.47 0.12 0.59 -0.75 4.39 3.88 1luiA12 THR 44 HB -0.22 0.12 0.23 -0.04 4.32 4.41 1luiA12 THR 44 HG23 0.13 -0.07 -0.03 -0.04 1.22 1.21 1luiA12 TYR 45 H -0.21 0.31 0.23 -0.55 8.29 8.07 1luiA12 TYR 45 HA 0.04 0.11 0.93 -0.75 4.56 4.89 1luiA12 TYR 45 HB2 0.03 -0.03 -0.00 -0.04 3.06 3.02 1luiA12 TYR 45 HB3 0.27 -0.02 -0.07 -0.04 2.98 3.12 1luiA12 TYR 45 HD2 0.07 -0.04 -0.04 -0.04 7.15 7.10 1luiA12 TYR 45 HE2 -0.07 0.01 -0.01 -0.04 6.85 6.74 1luiA12 THR 46 H 0.28 0.50 0.03 -0.55 8.28 8.54 1luiA12 THR 46 HA 0.35 0.09 0.87 -0.75 4.39 4.95 1luiA12 THR 46 HB 0.17 -0.14 0.10 -0.04 4.32 4.41 1luiA12 THR 46 HG23 0.19 -0.02 -0.26 -0.04 1.22 1.09 1luiA12 VAL 47 H 0.27 0.33 -0.00 -0.55 8.24 8.28 1luiA12 VAL 47 HA 0.29 0.35 1.39 -0.75 4.13 5.41 1luiA12 VAL 47 HB 0.27 0.06 0.28 -0.04 2.12 2.68 1luiA12 VAL 47 HG13 0.31 0.02 -0.18 -0.04 0.97 1.08 1luiA12 VAL 47 HG23 0.15 -0.06 -0.23 -0.04 0.95 0.77 1luiA12 SER 48 H 0.13 0.29 -0.54 -0.55 8.46 7.80 1luiA12 SER 48 HA 0.32 0.12 0.65 -0.75 4.49 4.83 1luiA12 SER 48 HB2 0.23 -0.05 -0.18 -0.04 3.95 3.91 1luiA12 SER 48 HB3 0.10 -0.04 -0.11 -0.04 3.93 3.84 1luiA12 VAL 49 H 0.24 1.47 0.50 -0.55 8.24 9.90 1luiA12 VAL 49 HA 0.22 0.60 1.12 -0.75 4.13 5.31 1luiA12 VAL 49 HB -0.04 0.07 -0.17 -0.04 2.12 1.94 1luiA12 VAL 49 HG13 -0.02 -0.04 -0.35 -0.04 0.97 0.51 1luiA12 VAL 49 HG23 0.02 0.04 0.11 -0.04 0.95 1.07 1luiA12 PHE 50 H 0.31 1.08 0.20 -0.55 8.34 9.37 1luiA12 PHE 50 HA 0.03 0.28 1.26 -0.75 4.62 5.43 1luiA12 PHE 50 HB2 0.02 -0.09 -0.30 -0.04 3.15 2.75 1luiA12 PHE 50 HB3 0.05 -0.12 -0.17 -0.04 3.06 2.78 1luiA12 PHE 50 HD2 0.04 -0.06 -0.15 -0.04 7.28 7.06 1luiA12 PHE 50 HE2 0.05 0.00 0.02 -0.04 7.38 7.41 1luiA12 PHE 50 HZ 0.05 -0.19 0.24 -0.04 7.32 7.37 1luiA12 THR 51 H -0.05 0.77 0.31 -0.55 8.28 8.75 1luiA12 THR 51 HA -0.51 0.23 1.07 -0.75 4.39 4.42 1luiA12 THR 51 HB -0.09 0.04 0.10 -0.04 4.32 4.33 1luiA12 THR 51 HG23 -0.11 0.04 -0.08 -0.04 1.22 1.03 1luiA12 LYS 52 H -0.47 0.27 -0.03 -0.55 8.42 7.63 1luiA12 LYS 52 HA 0.02 -0.16 0.38 -0.75 4.32 3.82 1luiA12 LYS 52 HB2 -0.09 0.02 0.02 -0.04 1.87 1.78 1luiA12 LYS 52 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.78 1luiA12 LYS 52 HG2 0.15 -0.11 0.06 -0.04 1.46 1.52 1luiA12 LYS 52 HG3 0.04 0.04 -0.04 -0.04 1.46 1.46 1luiA12 LYS 52 HD2 0.04 0.06 0.01 -0.04 1.69 1.76 1luiA12 LYS 52 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 1luiA12 LYS 52 HE2 0.16 -0.06 0.03 -0.04 2.99 3.08 1luiA12 LYS 52 HE3 0.09 0.10 0.02 -0.04 2.99 3.16 1luiA12 ALA 53 H 0.02 0.02 0.21 -0.55 8.40 8.11 1luiA12 ALA 53 HA -0.01 0.08 0.43 -0.75 4.34 4.08 1luiA12 ALA 53 HB3 -0.02 0.07 -0.03 -0.04 1.41 1.39 1luiA12 ILE 54 H 0.00 0.09 0.08 -0.55 8.25 7.87 1luiA12 ILE 54 HA 0.01 -0.10 0.41 -0.75 4.18 3.74 1luiA12 ILE 54 HB 0.02 0.46 0.27 -0.04 1.89 2.60 1luiA12 ILE 54 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.32 1luiA12 ILE 54 HG13 0.02 -0.10 -0.32 -0.04 1.21 0.76 1luiA12 ILE 54 HG23 0.02 -0.16 -0.18 -0.04 0.93 0.57 1luiA12 ILE 54 HD13 0.04 -0.06 -0.33 -0.04 0.88 0.48 1luiA12 ILE 55 H 0.01 0.08 0.18 -0.55 8.25 7.97 1luiA12 ILE 55 HA 0.01 0.20 0.54 -0.75 4.18 4.17 1luiA12 ILE 55 HB 0.00 -0.05 0.12 -0.04 1.89 1.92 1luiA12 ILE 55 HG12 0.00 -0.10 0.05 -0.04 1.49 1.40 1luiA12 ILE 55 HG13 0.00 0.02 0.05 -0.04 1.21 1.23 1luiA12 ILE 55 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 1luiA12 ILE 55 HD13 0.00 0.03 -0.00 -0.04 0.88 0.87 1luiA12 SER 56 H 0.01 -0.03 -0.04 -0.55 8.46 7.85 1luiA12 SER 56 HA 0.01 0.17 0.63 -0.75 4.49 4.54 1luiA12 SER 56 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 1luiA12 SER 56 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 1luiA12 GLU 57 H 0.01 0.05 -0.53 -0.55 8.60 7.59 1luiA12 GLU 57 HA 0.01 0.12 0.41 -0.75 4.29 4.08 1luiA12 GLU 57 HB2 0.02 -0.11 0.18 -0.04 2.09 2.14 1luiA12 GLU 57 HB3 0.01 0.08 0.14 -0.04 1.99 2.18 1luiA12 GLU 57 HG2 0.01 -0.33 -0.85 -0.04 2.34 1.13 1luiA12 GLU 57 HG3 0.01 0.01 -0.14 -0.04 2.34 2.18 1luiA12 ASN 58 H 0.02 0.14 0.18 -0.55 8.53 8.33 1luiA12 ASN 58 HA 0.04 0.24 0.52 -0.75 4.76 4.81 1luiA12 ASN 58 HB2 0.03 0.02 -0.45 -0.04 2.88 2.43 1luiA12 ASN 58 HB3 0.04 -0.11 -0.02 -0.04 2.79 2.67 1luiA12 ASN 58 HD21 0.02 0.61 0.38 -0.04 7.03 8.00 1luiA12 ASN 58 HD22 0.02 -0.50 -0.42 -0.04 7.74 6.79 1luiA12 PRO 59 HA 0.08 0.22 0.40 -0.51 4.44 4.63 1luiA12 PRO 59 HB2 0.30 -0.27 0.12 -0.04 2.28 2.39 1luiA12 PRO 59 HB3 0.15 0.12 0.10 -0.04 2.02 2.35 1luiA12 PRO 59 HG2 0.10 -0.06 -0.07 -0.04 2.03 1.96 1luiA12 PRO 59 HG3 0.06 0.08 0.03 -0.04 2.03 2.17 1luiA12 PRO 59 HD2 0.04 0.04 0.15 -0.04 3.68 3.87 1luiA12 PRO 59 HD3 0.04 0.14 0.24 -0.04 3.65 4.03 1luiA12 CYS 60 H 0.25 0.12 -0.09 -0.55 8.50 8.23 1luiA12 CYS 60 HA 0.08 0.22 0.82 -0.75 4.58 4.95 1luiA12 CYS 60 HB2 0.03 0.02 -0.13 -0.04 2.97 2.85 1luiA12 CYS 60 HB3 0.03 -0.20 0.19 -0.04 2.97 2.94 1luiA12 ILE 61 H 0.09 0.25 -0.01 -0.55 8.25 8.04 1luiA12 ILE 61 HA 0.27 0.21 0.97 -0.75 4.18 4.87 1luiA12 ILE 61 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 1luiA12 ILE 61 HG12 -0.21 0.02 0.02 -0.04 1.49 1.29 1luiA12 ILE 61 HG13 -0.19 0.07 -0.19 -0.04 1.21 0.86 1luiA12 ILE 61 HG23 0.06 -0.00 -0.42 -0.04 0.93 0.52 1luiA12 ILE 61 HD13 0.21 -0.03 -0.37 -0.04 0.88 0.65 1luiA12 LYS 62 H 0.11 0.82 0.12 -0.55 8.42 8.91 1luiA12 LYS 62 HA -0.22 0.12 0.94 -0.75 4.32 4.40 1luiA12 LYS 62 HB2 0.15 0.02 -0.08 -0.04 1.87 1.91 1luiA12 LYS 62 HB3 0.50 -0.04 0.10 -0.04 1.79 2.31 1luiA12 LYS 62 HG2 -0.07 -0.03 -0.10 -0.04 1.46 1.22 1luiA12 LYS 62 HG3 -0.09 -0.03 0.08 -0.04 1.46 1.38 1luiA12 LYS 62 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1luiA12 LYS 62 HD3 0.16 -0.04 -0.02 -0.04 1.68 1.73 1luiA12 LYS 62 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.86 1luiA12 LYS 62 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1luiA12 HIS 63 H -0.32 0.18 0.11 -0.55 8.41 7.83 1luiA12 HIS 63 HA 0.20 0.35 0.90 -0.75 4.63 5.33 1luiA12 HIS 63 HB2 0.04 -0.02 0.11 -0.04 3.26 3.36 1luiA12 HIS 63 HB3 0.09 -0.03 -0.13 -0.04 3.20 3.09 1luiA12 HIS 63 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 1luiA12 HIS 63 HE1 0.01 -0.19 -0.06 -0.04 7.75 7.46 1luiA12 TYR 64 H 0.47 1.50 0.48 -0.55 8.29 10.19 1luiA12 TYR 64 HA 0.11 0.11 0.83 -0.75 4.56 4.86 1luiA12 TYR 64 HB2 0.10 0.04 0.16 -0.04 3.06 3.33 1luiA12 TYR 64 HB3 0.08 -0.01 -0.05 -0.04 2.98 2.96 1luiA12 TYR 64 HD2 0.10 0.08 -0.17 -0.04 7.15 7.12 1luiA12 TYR 64 HE2 0.03 0.10 0.01 -0.04 6.85 6.95 1luiA12 HIS 65 H 0.14 0.21 0.18 -0.55 8.41 8.40 1luiA12 HIS 65 HA 0.09 0.11 1.02 -0.75 4.63 5.11 1luiA12 HIS 65 HB2 0.02 -0.01 0.03 -0.04 3.26 3.26 1luiA12 HIS 65 HB3 -0.03 -0.02 0.05 -0.04 3.20 3.16 1luiA12 HIS 65 HD2 -0.06 -0.04 -0.23 -0.04 6.97 6.61 1luiA12 HIS 65 HE1 -0.01 0.04 -0.35 -0.04 7.75 7.38 1luiA12 ILE 66 H -0.22 0.86 0.34 -0.55 8.25 8.67 1luiA12 ILE 66 HA -0.05 0.06 0.17 -0.75 4.18 3.60 1luiA12 ILE 66 HB 0.01 -0.15 0.13 -0.04 1.89 1.83 1luiA12 ILE 66 HG12 0.01 0.07 0.01 -0.04 1.49 1.54 1luiA12 ILE 66 HG13 0.03 -0.11 -0.09 -0.04 1.21 0.99 1luiA12 ILE 66 HG23 0.12 -0.03 -0.22 -0.04 0.93 0.76 1luiA12 ILE 66 HD13 0.01 0.01 -0.26 -0.04 0.88 0.59 1luiA12 LYS 67 H -0.37 1.64 0.71 -0.55 8.42 9.84 1luiA12 LYS 67 HA -0.16 -0.01 0.49 -0.75 4.32 3.89 1luiA12 LYS 67 HB2 -0.67 -0.00 0.23 -0.04 1.87 1.38 1luiA12 LYS 67 HB3 -2.81 -0.05 0.15 -0.04 1.79 -0.95 1luiA12 LYS 67 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1luiA12 LYS 67 HG3 0.21 0.14 -0.15 -0.04 1.46 1.62 1luiA12 LYS 67 HD2 0.06 0.04 0.06 -0.04 1.69 1.81 1luiA12 LYS 67 HD3 -0.00 -0.18 0.17 -0.04 1.68 1.62 1luiA12 LYS 67 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1luiA12 LYS 67 HE3 -0.12 -0.00 0.07 -0.04 2.99 2.91 1luiA12 GLU 68 H 0.02 0.11 0.15 -0.55 8.60 8.34 1luiA12 GLU 68 HA 0.45 0.17 0.30 -0.75 4.29 4.45 1luiA12 GLU 68 HB2 0.04 -0.01 -0.14 -0.04 2.09 1.95 1luiA12 GLU 68 HB3 0.26 0.03 -0.19 -0.04 1.99 2.06 1luiA12 GLU 68 HG2 -0.64 -0.03 -0.36 -0.04 2.34 1.27 1luiA12 GLU 68 HG3 -0.28 -0.11 -0.32 -0.04 2.34 1.59 1luiA12 THR 69 H 0.29 0.05 0.19 -0.55 8.28 8.25 1luiA12 THR 69 HA 0.13 0.15 0.88 -0.75 4.39 4.80 1luiA12 THR 69 HB 0.10 -0.03 -0.02 -0.04 4.32 4.32 1luiA12 THR 69 HG23 0.13 -0.06 -0.11 -0.04 1.22 1.14 1luiA12 ASN 70 H 0.06 0.16 0.05 -0.55 8.53 8.25 1luiA12 ASN 70 HA 0.06 0.04 0.33 -0.75 4.76 4.43 1luiA12 ASN 70 HB2 0.03 0.05 0.14 -0.04 2.88 3.05 1luiA12 ASN 70 HB3 0.04 -0.02 0.11 -0.04 2.79 2.88 1luiA12 ASN 70 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1luiA12 ASN 70 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1luiA12 ASP 71 H 0.05 1.10 0.18 -0.55 8.40 9.18 1luiA12 ASP 71 HA -0.02 0.40 -0.62 -0.75 4.63 3.63 1luiA12 ASP 71 HB2 -0.04 -0.32 -0.16 -0.04 2.71 2.15 1luiA12 ASP 71 HB3 -0.01 0.04 -0.08 -0.04 2.70 2.61 1luiA12 SER 72 H -0.04 1.14 0.08 -0.55 8.46 9.09 1luiA12 SER 72 HA -0.02 0.19 0.95 -0.75 4.49 4.86 1luiA12 SER 72 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.99 1luiA12 SER 72 HB3 -0.02 0.02 -0.09 -0.04 3.93 3.79 1luiA12 PRO 73 HA -0.03 0.16 -0.64 -0.51 4.44 3.42 1luiA12 PRO 73 HB2 -0.06 -0.18 0.13 -0.04 2.28 2.13 1luiA12 PRO 73 HB3 -0.04 0.08 0.00 -0.04 2.02 2.03 1luiA12 PRO 73 HG2 -0.05 0.01 0.04 -0.04 2.03 1.98 1luiA12 PRO 73 HG3 -0.03 0.07 -0.01 -0.04 2.03 2.01 1luiA12 PRO 73 HD2 -0.07 0.04 0.07 -0.04 3.68 3.68 1luiA12 PRO 73 HD3 -0.04 0.20 0.45 -0.04 3.65 4.21 1luiA12 LYS 74 H -0.07 0.06 0.01 -0.55 8.42 7.87 1luiA12 LYS 74 HA -0.12 -0.14 0.30 -0.75 4.32 3.61 1luiA12 LYS 74 HB2 -0.13 0.30 0.32 -0.04 1.87 2.32 1luiA12 LYS 74 HB3 -0.19 0.16 0.11 -0.04 1.79 1.82 1luiA12 LYS 74 HG2 -0.26 -0.06 -0.05 -0.04 1.46 1.05 1luiA12 LYS 74 HG3 -0.22 -0.10 0.02 -0.04 1.46 1.13 1luiA12 LYS 74 HD2 -0.13 0.00 -0.14 -0.04 1.69 1.38 1luiA12 LYS 74 HD3 -0.10 -0.40 -0.66 -0.04 1.68 0.48 1luiA12 LYS 74 HE2 -0.10 0.26 -0.32 -0.04 2.99 2.80 1luiA12 LYS 74 HE3 -0.15 -0.03 -0.14 -0.04 2.99 2.63 1luiA12 ARG 75 H -0.08 -0.04 -0.55 -0.55 8.46 7.24 1luiA12 ARG 75 HA 0.12 0.32 0.97 -0.75 4.34 5.00 1luiA12 ARG 75 HB2 -0.37 -0.09 0.26 -0.04 1.90 1.66 1luiA12 ARG 75 HB3 0.30 -0.02 0.09 -0.04 1.80 2.13 1luiA12 ARG 75 HG2 0.13 0.06 0.07 -0.04 1.67 1.90 1luiA12 ARG 75 HG3 0.03 -0.08 -0.02 -0.04 1.67 1.56 1luiA12 ARG 75 HD2 -0.16 0.04 0.10 -0.04 3.22 3.16 1luiA12 ARG 75 HD3 0.00 0.06 0.02 -0.04 3.22 3.26 1luiA12 TYR 76 H -0.14 0.50 0.39 -0.55 8.29 8.50 1luiA12 TYR 76 HA 0.15 0.86 0.89 -0.75 4.56 5.70 1luiA12 TYR 76 HB2 0.12 -0.18 -0.10 -0.04 3.06 2.86 1luiA12 TYR 76 HB3 0.09 -0.04 -0.12 -0.04 2.98 2.87 1luiA12 TYR 76 HD2 0.08 -0.20 -0.25 -0.04 7.15 6.75 1luiA12 TYR 76 HE2 0.15 -0.02 -0.04 -0.04 6.85 6.89 1luiA12 TYR 77 H 0.08 0.40 0.25 -0.55 8.29 8.47 1luiA12 TYR 77 HA 0.19 0.13 0.49 -0.75 4.56 4.62 1luiA12 TYR 77 HB2 0.12 0.33 -0.20 -0.04 3.06 3.28 1luiA12 TYR 77 HB3 0.06 -0.00 -0.29 -0.04 2.98 2.70 1luiA12 TYR 77 HD2 0.11 -0.01 -0.33 -0.04 7.15 6.88 1luiA12 TYR 77 HE2 0.07 -0.03 -0.09 -0.04 6.85 6.75 1luiA12 VAL 78 H 0.29 0.32 -0.09 -0.55 8.24 8.21 1luiA12 VAL 78 HA 0.03 0.23 0.97 -0.75 4.13 4.60 1luiA12 VAL 78 HB 0.34 -0.01 -0.04 -0.04 2.12 2.37 1luiA12 VAL 78 HG13 0.03 -0.06 -0.63 -0.04 0.97 0.27 1luiA12 VAL 78 HG23 0.19 0.03 0.04 -0.04 0.95 1.17 1luiA12 ALA 79 H 0.21 0.07 0.02 -0.55 8.40 8.15 1luiA12 ALA 79 HA 0.21 0.07 0.28 -0.75 4.34 4.14 1luiA12 ALA 79 HB3 0.29 0.06 0.31 -0.04 1.41 2.03 1luiA12 GLU 80 H 0.62 0.03 0.08 -0.55 8.60 8.78 1luiA12 GLU 80 HA -0.05 0.05 0.26 -0.75 4.29 3.79 1luiA12 GLU 80 HB2 0.10 0.11 -0.11 -0.04 2.09 2.15 1luiA12 GLU 80 HB3 0.02 0.03 0.14 -0.04 1.99 2.14 1luiA12 GLU 80 HG2 0.34 -0.08 0.05 -0.04 2.34 2.61 1luiA12 GLU 80 HG3 0.14 0.02 -0.11 -0.04 2.34 2.35 1luiA12 LYS 81 H 0.49 -0.24 -1.27 -0.55 8.42 6.84 1luiA12 LYS 81 HA 0.05 0.20 0.77 -0.75 4.32 4.58 1luiA12 LYS 81 HB2 0.61 -0.10 0.06 -0.04 1.87 2.40 1luiA12 LYS 81 HB3 0.34 0.42 -0.08 -0.04 1.79 2.42 1luiA12 LYS 81 HG2 0.44 0.11 -0.57 -0.04 1.46 1.40 1luiA12 LYS 81 HG3 0.54 -0.03 -0.72 -0.04 1.46 1.20 1luiA12 LYS 81 HD2 0.46 -0.01 -0.13 -0.04 1.69 1.97 1luiA12 LYS 81 HD3 0.68 -0.06 -0.03 -0.04 1.68 2.24 1luiA12 LYS 81 HE2 0.33 0.09 0.05 -0.04 2.99 3.42 1luiA12 LYS 81 HE3 0.58 0.08 -0.02 -0.04 2.99 3.58 1luiA12 TYR 82 H 0.01 0.15 0.03 -0.55 8.29 7.93 1luiA12 TYR 82 HA -0.41 0.03 0.26 -0.75 4.56 3.69 1luiA12 TYR 82 HB2 -0.73 -0.01 0.09 -0.04 3.06 2.37 1luiA12 TYR 82 HB3 -0.65 0.03 0.02 -0.04 2.98 2.33 1luiA12 TYR 82 HD2 0.13 -0.11 -0.02 -0.04 7.15 7.12 1luiA12 TYR 82 HE2 0.18 0.03 0.02 -0.04 6.85 7.04 1luiA12 VAL 83 H -0.29 0.05 -0.08 -0.55 8.24 7.36 1luiA12 VAL 83 HA 0.16 0.24 1.14 -0.75 4.13 4.92 1luiA12 VAL 83 HB 0.32 0.10 -0.81 -0.04 2.12 1.69 1luiA12 VAL 83 HG13 -0.57 0.05 -0.27 -0.04 0.97 0.14 1luiA12 VAL 83 HG23 -0.08 -0.05 -0.54 -0.04 0.95 0.23 1luiA12 PHE 84 H 0.34 0.59 0.34 -0.55 8.34 9.05 1luiA12 PHE 84 HA -0.11 0.20 0.91 -0.75 4.62 4.87 1luiA12 PHE 84 HB2 -0.09 -0.01 0.08 -0.04 3.15 3.09 1luiA12 PHE 84 HB3 -0.11 -0.08 0.13 -0.04 3.06 2.96 1luiA12 PHE 84 HD2 -0.13 0.00 -0.01 -0.04 7.28 7.10 1luiA12 PHE 84 HE2 -1.07 0.07 -0.02 -0.04 7.38 6.32 1luiA12 PHE 84 HZ -1.69 -0.02 -0.06 -0.04 7.32 5.51 1luiA12 ASP 85 H -0.00 0.25 0.20 -0.55 8.40 8.31 1luiA12 ASP 85 HA -0.44 0.09 0.71 -0.75 4.63 4.24 1luiA12 ASP 85 HB2 -0.13 0.10 0.20 -0.04 2.71 2.83 1luiA12 ASP 85 HB3 -0.09 -0.03 0.17 -0.04 2.70 2.72 1luiA12 SER 86 H -0.12 0.06 -0.48 -0.55 8.46 7.37 1luiA12 SER 86 HA -0.06 0.16 0.47 -0.75 4.49 4.31 1luiA12 SER 86 HB2 -0.03 -0.22 -0.05 -0.04 3.95 3.61 1luiA12 SER 86 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 1luiA12 ILE 87 H -0.02 0.23 0.08 -0.55 8.25 8.00 1luiA12 ILE 87 HA -0.06 0.08 0.29 -0.75 4.18 3.74 1luiA12 ILE 87 HB -0.11 0.02 0.06 -0.04 1.89 1.82 1luiA12 ILE 87 HG12 -0.63 0.00 -0.03 -0.04 1.49 0.79 1luiA12 ILE 87 HG13 0.06 0.06 -0.08 -0.04 1.21 1.21 1luiA12 ILE 87 HG23 -0.26 0.02 -0.29 -0.04 0.93 0.35 1luiA12 ILE 87 HD13 0.19 -0.01 -0.02 -0.04 0.88 1.00 1luiA12 PRO 88 HA -0.18 0.14 0.30 -0.51 4.44 4.19 1luiA12 PRO 88 HB2 0.06 0.10 -0.07 -0.04 2.28 2.34 1luiA12 PRO 88 HB3 -0.59 0.13 0.04 -0.04 2.02 1.56 1luiA12 PRO 88 HG2 0.02 -0.03 -0.05 -0.04 2.03 1.93 1luiA12 PRO 88 HG3 0.23 0.19 -0.01 -0.04 2.03 2.39 1luiA12 PRO 88 HD2 -0.06 -0.17 -0.07 -0.04 3.68 3.34 1luiA12 PRO 88 HD3 -0.11 0.18 0.04 -0.04 3.65 3.72 1luiA12 LEU 89 H -0.09 0.13 -0.29 -0.55 8.37 7.57 1luiA12 LEU 89 HA -0.12 0.15 0.50 -0.75 4.35 4.13 1luiA12 LEU 89 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.57 1luiA12 LEU 89 HB3 -0.01 0.09 0.07 -0.04 1.64 1.75 1luiA12 LEU 89 HG -0.02 -0.06 0.03 -0.04 1.64 1.55 1luiA12 LEU 89 HD13 -0.00 0.05 0.03 -0.04 0.93 0.97 1luiA12 LEU 89 HD23 0.03 0.04 -0.01 -0.04 0.89 0.90 1luiA12 LEU 90 H -0.26 0.77 0.01 -0.55 8.37 8.34 1luiA12 LEU 90 HA -1.95 0.06 0.34 -0.75 4.35 2.04 1luiA12 LEU 90 HB2 0.09 -0.09 -0.01 -0.04 1.64 1.59 1luiA12 LEU 90 HB3 -0.13 0.00 0.02 -0.04 1.64 1.49 1luiA12 LEU 90 HG 0.40 0.12 0.06 -0.04 1.64 2.17 1luiA12 LEU 90 HD13 0.36 0.01 -0.35 -0.04 0.93 0.91 1luiA12 LEU 90 HD23 -0.16 -0.03 -0.23 -0.04 0.89 0.43 1luiA12 ILE 91 H -0.40 0.58 -0.43 -0.55 8.25 7.44 1luiA12 ILE 91 HA -0.79 0.03 0.53 -0.75 4.18 3.20 1luiA12 ILE 91 HB -0.57 -0.03 0.06 -0.04 1.89 1.32 1luiA12 ILE 91 HG12 -0.70 0.29 -0.13 -0.04 1.49 0.91 1luiA12 ILE 91 HG13 -2.44 -0.13 -0.28 -0.04 1.21 -1.68 1luiA12 ILE 91 HG23 -1.53 -0.01 -0.15 -0.04 0.93 -0.80 1luiA12 ILE 91 HD13 -0.92 -0.01 -0.18 -0.04 0.88 -0.27 1luiA12 GLN 92 H -0.26 0.66 -0.03 -0.55 8.47 8.30 1luiA12 GLN 92 HA 0.03 0.04 0.44 -0.75 4.36 4.12 1luiA12 GLN 92 HB2 -0.11 -0.07 0.39 -0.04 2.15 2.32 1luiA12 GLN 92 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.94 1luiA12 GLN 92 HG2 0.02 -0.09 -0.30 -0.04 2.40 1.99 1luiA12 GLN 92 HG3 0.05 -0.05 -0.02 -0.04 2.39 2.33 1luiA12 GLN 92 HE21 0.27 0.02 -0.01 -0.04 6.97 7.21 1luiA12 GLN 92 HE22 0.19 -0.01 0.00 -0.04 7.69 7.83 1luiA12 TYR 93 H -0.20 0.89 -0.08 -0.55 8.29 8.35 1luiA12 TYR 93 HA -0.05 0.01 0.50 -0.75 4.56 4.27 1luiA12 TYR 93 HB2 0.11 -0.06 0.08 -0.04 3.06 3.15 1luiA12 TYR 93 HB3 -0.47 0.04 0.07 -0.04 2.98 2.58 1luiA12 TYR 93 HD2 -0.65 -0.12 0.07 -0.04 7.15 6.41 1luiA12 TYR 93 HE2 -0.83 -0.13 0.03 -0.04 6.85 5.88 1luiA12 HIS 94 H -0.68 0.24 -0.51 -0.55 8.41 6.93 1luiA12 HIS 94 HA -0.88 0.01 0.40 -0.75 4.63 3.41 1luiA12 HIS 94 HB2 -0.88 0.17 0.24 -0.04 3.26 2.75 1luiA12 HIS 94 HB3 -0.77 -0.23 0.04 -0.04 3.20 2.19 1luiA12 HIS 94 HD2 -2.81 -0.05 -0.19 -0.04 6.97 3.87 1luiA12 HIS 94 HE1 -0.10 0.09 -0.06 -0.04 7.75 7.64 1luiA12 GLN 95 H -0.26 0.25 -0.41 -0.55 8.47 7.51 1luiA12 GLN 95 HA -0.25 0.35 0.60 -0.75 4.36 4.31 1luiA12 GLN 95 HB2 -0.03 -0.02 0.23 -0.04 2.15 2.29 1luiA12 GLN 95 HB3 -0.17 -0.04 -0.01 -0.04 2.02 1.76 1luiA12 GLN 95 HG2 -0.09 0.32 0.08 -0.04 2.40 2.66 1luiA12 GLN 95 HG3 -0.23 -0.13 -0.03 -0.04 2.39 1.95 1luiA12 GLN 95 HE21 0.13 -0.01 -0.09 -0.04 6.97 6.97 1luiA12 GLN 95 HE22 0.27 -0.07 -0.02 -0.04 7.69 7.83 1luiA12 TYR 96 H 0.13 0.18 -0.12 -0.55 8.29 7.93 1luiA12 TYR 96 HA -0.06 0.18 0.80 -0.75 4.56 4.73 1luiA12 TYR 96 HB2 -0.03 -0.10 0.19 -0.04 3.06 3.09 1luiA12 TYR 96 HB3 -0.02 -0.06 0.01 -0.04 2.98 2.87 1luiA12 TYR 96 HD2 -0.03 0.18 0.07 -0.04 7.15 7.33 1luiA12 TYR 96 HE2 0.02 -0.05 0.00 -0.04 6.85 6.78 1luiA12 ASN 97 H 0.07 0.08 0.17 -0.55 8.53 8.31 1luiA12 ASN 97 HA 0.04 -0.02 0.32 -0.75 4.76 4.35 1luiA12 ASN 97 HB2 -0.11 0.14 0.08 -0.04 2.88 2.95 1luiA12 ASN 97 HB3 0.08 -0.21 0.18 -0.04 2.79 2.80 1luiA12 ASN 97 HD21 0.11 -0.02 0.06 -0.04 7.03 7.14 1luiA12 ASN 97 HD22 0.13 -0.04 0.07 -0.04 7.74 7.86 1luiA12 GLY 98 H -0.02 0.01 0.10 -0.55 8.43 7.98 1luiA12 GLY 98 HA2 -0.15 0.38 0.77 -0.51 4.01 4.51 1luiA12 GLY 98 HA3 -0.06 -0.04 0.28 -0.51 4.01 3.69 1luiA12 GLY 99 H -0.26 0.03 -0.22 -0.55 8.43 7.44 1luiA12 GLY 99 HA2 -0.12 -0.08 0.30 -0.51 4.01 3.61 1luiA12 GLY 99 HA3 -0.53 0.03 0.18 -0.51 4.01 3.18 1luiA12 GLY 100 H 0.06 0.02 0.12 -0.55 8.43 8.08 1luiA12 GLY 100 HA2 -0.02 0.13 0.50 -0.51 4.01 4.11 1luiA12 GLY 100 HA3 0.06 -0.03 0.40 -0.51 4.01 3.92 1luiA12 LEU 101 H -0.10 0.45 0.36 -0.55 8.37 8.54 1luiA12 LEU 101 HA 0.12 0.08 0.47 -0.75 4.35 4.26 1luiA12 LEU 101 HB2 -0.47 -0.12 -0.07 -0.04 1.64 0.94 1luiA12 LEU 101 HB3 -0.81 -0.07 0.08 -0.04 1.64 0.80 1luiA12 LEU 101 HG 0.20 0.29 0.12 -0.04 1.64 2.21 1luiA12 LEU 101 HD13 -0.47 0.08 -0.84 -0.04 0.93 -0.35 1luiA12 LEU 101 HD23 -0.64 -0.02 -0.07 -0.04 0.89 0.13 1luiA12 VAL 102 H 0.08 0.15 0.09 -0.55 8.24 8.00 1luiA12 VAL 102 HA 0.02 0.03 0.30 -0.75 4.13 3.72 1luiA12 VAL 102 HB 0.03 0.01 0.01 -0.04 2.12 2.13 1luiA12 VAL 102 HG13 0.14 0.01 0.04 -0.04 0.97 1.11 1luiA12 VAL 102 HG23 -0.05 0.02 -0.45 -0.04 0.95 0.44 1luiA12 THR 103 H -0.19 -0.39 -0.99 -0.55 8.28 6.16 1luiA12 THR 103 HA -0.13 0.08 0.31 -0.75 4.39 3.90 1luiA12 THR 103 HB -0.08 0.08 0.39 -0.04 4.32 4.66 1luiA12 THR 103 HG23 -0.08 0.00 -0.50 -0.04 1.22 0.59 1luiA12 ARG 104 H -0.33 -0.26 -0.12 -0.55 8.46 7.21 1luiA12 ARG 104 HA -0.61 -0.15 0.21 -0.75 4.34 3.04 1luiA12 ARG 104 HB2 -0.57 0.28 0.11 -0.04 1.90 1.68 1luiA12 ARG 104 HB3 -0.54 -0.01 -0.23 -0.04 1.80 0.97 1luiA12 ARG 104 HG2 -0.25 0.05 -0.17 -0.04 1.67 1.26 1luiA12 ARG 104 HG3 -0.23 -0.15 -1.08 -0.04 1.67 0.17 1luiA12 ARG 104 HD2 -0.23 -0.22 -0.97 -0.04 3.22 1.76 1luiA12 ARG 104 HD3 -0.25 0.20 -0.38 -0.04 3.22 2.76 1luiA12 LEU 105 H -0.49 0.03 -0.08 -0.55 8.37 7.28 1luiA12 LEU 105 HA -0.30 -0.09 0.19 -0.75 4.35 3.39 1luiA12 LEU 105 HB2 -0.46 0.01 -1.06 -0.04 1.64 0.10 1luiA12 LEU 105 HB3 -0.35 -0.03 0.04 -0.04 1.64 1.27 1luiA12 LEU 105 HG -2.04 -0.09 -0.08 -0.04 1.64 -0.62 1luiA12 LEU 105 HD13 -1.65 -0.03 -0.14 -0.04 0.93 -0.93 1luiA12 LEU 105 HD23 -0.86 -0.17 0.09 -0.04 0.89 -0.09 1luiA12 ARG 106 H -0.11 0.79 0.66 -0.55 8.46 9.25 1luiA12 ARG 106 HA -0.08 0.05 0.45 -0.75 4.34 4.01 1luiA12 ARG 106 HB2 -0.08 0.17 0.26 -0.04 1.90 2.20 1luiA12 ARG 106 HB3 0.00 -0.02 0.25 -0.04 1.80 1.99 1luiA12 ARG 106 HG2 -0.04 -0.08 0.10 -0.04 1.67 1.60 1luiA12 ARG 106 HG3 -0.08 -0.00 0.10 -0.04 1.67 1.65 1luiA12 ARG 106 HD2 -0.07 -0.18 -0.44 -0.04 3.22 2.49 1luiA12 ARG 106 HD3 -0.06 0.05 -0.14 -0.04 3.22 3.02 1luiA12 TYR 107 H 0.13 0.30 -0.25 -0.55 8.29 7.91 1luiA12 TYR 107 HA 0.07 0.09 0.41 -0.75 4.56 4.37 1luiA12 TYR 107 HB2 -0.00 0.21 -0.09 -0.04 3.06 3.14 1luiA12 TYR 107 HB3 0.02 -0.11 -0.27 -0.04 2.98 2.58 1luiA12 TYR 107 HD2 0.05 -0.06 -0.00 -0.04 7.15 7.09 1luiA12 TYR 107 HE2 0.06 -0.07 -0.02 -0.04 6.85 6.78 1luiA12 PRO 108 HA 0.21 0.04 0.57 -0.51 4.44 4.75 1luiA12 PRO 108 HB2 0.30 -0.07 -0.29 -0.04 2.28 2.17 1luiA12 PRO 108 HB3 1.01 -0.10 -0.01 -0.04 2.02 2.88 1luiA12 PRO 108 HG2 0.21 0.03 -0.01 -0.04 2.03 2.23 1luiA12 PRO 108 HG3 0.60 -0.01 0.00 -0.04 2.03 2.58 1luiA12 PRO 108 HD2 0.22 0.20 0.10 -0.04 3.68 4.16 1luiA12 PRO 108 HD3 0.28 0.14 0.00 -0.04 3.65 4.04 1luiA12 VAL 109 H -0.07 0.92 0.62 -0.55 8.24 9.16 1luiA12 VAL 109 HA -0.17 0.08 0.74 -0.75 4.13 4.02 1luiA12 VAL 109 HB -0.03 -0.13 -0.15 -0.04 2.12 1.77 1luiA12 VAL 109 HG13 0.01 0.03 0.01 -0.04 0.97 0.98 1luiA12 VAL 109 HG23 0.08 -0.02 -0.26 -0.04 0.95 0.70 1luiA12 CYS 110 H -0.06 0.10 0.04 -0.55 8.50 8.03 1luiA12 CYS 110 HA -0.08 0.07 0.74 -0.75 4.58 4.56 1luiA12 CYS 110 HB2 -0.08 -0.05 0.07 -0.04 2.97 2.86 1luiA12 CYS 110 HB3 -0.10 0.36 -0.08 -0.04 2.97 3.11 1luiA12 GLY 111 H -0.06 0.14 -0.12 -0.55 8.43 7.85 1luiA12 GLY 111 HA2 -0.05 -0.03 0.16 -0.51 4.01 3.58 1luiA12 GLY 111 HA3 -0.04 0.13 0.30 -0.51 4.01 3.89