============================================================================= 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 -4.450 4.501 8.150 -99.200 -91.000 TRP 8 1.040 -0.753 2.101 6.224 -99.200 -91.000 TRP6 8 1.020 -2.445 3.037 4.883 -99.200 -91.000 TYR 9 0.840 -2.628 8.464 2.331 -99.200 -91.000 PHE 31 1.000 0.739 -0.167 3.235 -99.200 -91.000 TYR 42 0.840 -7.556 6.068 -0.403 -99.200 -91.000 PHE 47 1.000 11.987 -1.417 1.178 -99.200 -91.000 HIS 60 0.900 5.467 2.529 -6.068 -99.200 -91.000 TYR 61 0.840 1.448 -4.951 -4.473 -99.200 -91.000 HIS 62 0.900 -4.128 3.591 -6.820 -99.200 -91.000 TYR 73 0.840 -11.780 2.517 -1.170 -99.200 -91.000 TYR 74 0.840 -10.406 -4.901 -6.371 -99.200 -91.000 TYR 79 0.840 -7.525 -10.811 0.444 -99.200 -91.000 PHE 81 1.000 -9.879 -5.174 2.456 -99.200 -91.000 TYR 90 0.840 -6.729 -7.368 2.792 -99.200 -91.000 HIS 91 0.900 -3.378 -6.456 0.819 -99.200 -91.000 TYR 93 0.840 -1.458 -6.952 12.677 -99.200 -91.000 TYR 104 0.840 7.131 -0.590 10.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1luiA4 ASN 4 H 0.12 0.04 0.16 -0.55 8.53 8.30 1luiA4 ASN 4 HA 0.10 0.08 0.22 -0.75 4.76 4.41 1luiA4 ASN 4 HB2 0.36 -0.19 0.05 -0.04 2.88 3.05 1luiA4 ASN 4 HB3 0.25 0.11 0.00 -0.04 2.79 3.11 1luiA4 ASN 4 HD21 0.26 -0.11 0.10 -0.04 7.03 7.23 1luiA4 ASN 4 HD22 0.08 0.07 0.08 -0.04 7.74 7.94 1luiA4 ASN 5 H -0.03 -0.18 0.20 -0.55 8.53 7.97 1luiA4 ASN 5 HA 0.03 0.10 0.30 -0.75 4.76 4.43 1luiA4 ASN 5 HB2 0.21 0.06 -0.11 -0.04 2.88 3.01 1luiA4 ASN 5 HB3 0.09 -0.07 0.21 -0.04 2.79 2.97 1luiA4 ASN 5 HD21 0.10 -0.02 0.09 -0.04 7.03 7.15 1luiA4 ASN 5 HD22 0.13 -0.06 0.12 -0.04 7.74 7.89 1luiA4 LEU 6 H -0.29 -0.14 0.20 -0.55 8.37 7.59 1luiA4 LEU 6 HA 0.17 0.31 0.79 -0.75 4.35 4.87 1luiA4 LEU 6 HB2 -0.39 -0.03 0.11 -0.04 1.64 1.29 1luiA4 LEU 6 HB3 0.21 0.07 0.09 -0.04 1.64 1.96 1luiA4 LEU 6 HG -0.25 -0.09 -0.13 -0.04 1.64 1.13 1luiA4 LEU 6 HD13 0.31 -0.00 -0.09 -0.04 0.93 1.10 1luiA4 LEU 6 HD23 -0.19 0.02 -0.19 -0.04 0.89 0.48 1luiA4 GLU 7 H -0.30 -0.04 0.10 -0.55 8.60 7.82 1luiA4 GLU 7 HA 0.20 0.07 0.36 -0.75 4.29 4.17 1luiA4 GLU 7 HB2 0.06 0.13 0.23 -0.04 2.09 2.46 1luiA4 GLU 7 HB3 0.11 -0.09 0.17 -0.04 1.99 2.14 1luiA4 GLU 7 HG2 -0.00 0.08 0.07 -0.04 2.34 2.44 1luiA4 GLU 7 HG3 -0.08 -0.18 0.06 -0.04 2.34 2.10 1luiA4 THR 8 H -0.34 1.09 -0.17 -0.55 8.28 8.31 1luiA4 THR 8 HA -0.20 0.18 0.53 -0.75 4.39 4.15 1luiA4 THR 8 HB -0.21 0.10 -0.11 -0.04 4.32 4.06 1luiA4 THR 8 HG23 -0.47 -0.07 -0.32 -0.04 1.22 0.32 1luiA4 TYR 9 H -0.45 0.30 0.34 -0.55 8.29 7.94 1luiA4 TYR 9 HA -0.47 0.20 0.84 -0.75 4.56 4.37 1luiA4 TYR 9 HB2 -2.69 -0.09 0.28 -0.04 3.06 0.51 1luiA4 TYR 9 HB3 -3.36 -0.00 0.09 -0.04 2.98 -0.33 1luiA4 TYR 9 HD2 -0.29 0.11 0.18 -0.04 7.15 7.11 1luiA4 TYR 9 HE2 0.05 0.07 0.11 -0.04 6.85 7.04 1luiA4 GLU 10 H -0.17 0.22 0.16 -0.55 8.60 8.25 1luiA4 GLU 10 HA -0.12 0.09 0.16 -0.75 4.29 3.67 1luiA4 GLU 10 HB2 -0.07 0.04 0.04 -0.04 2.09 2.06 1luiA4 GLU 10 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.90 1luiA4 GLU 10 HG2 -0.31 -0.10 -0.28 -0.04 2.34 1.61 1luiA4 GLU 10 HG3 -0.11 -0.12 -1.10 -0.04 2.34 0.96 1luiA4 TRP 11 H -0.59 -0.24 -0.99 -0.55 7.97 5.59 1luiA4 TRP 11 HA -0.33 0.29 1.04 -0.75 4.62 4.86 1luiA4 TRP 11 HB2 -2.30 -0.11 -0.32 -0.04 3.23 0.45 1luiA4 TRP 11 HB3 -0.46 0.02 -0.16 -0.04 3.23 2.58 1luiA4 TRP 11 HD1 0.25 0.10 -0.05 -0.04 7.22 7.47 1luiA4 TRP 11 HE1 0.18 0.06 -0.01 -0.04 10.20 10.38 1luiA4 TRP 11 HE3 -0.08 0.01 -0.53 -0.04 7.59 6.95 1luiA4 TRP 11 HZ2 -1.90 -0.03 -0.04 -0.04 7.44 5.43 1luiA4 TRP 11 HZ3 0.31 -0.05 -0.12 -0.04 7.13 7.23 1luiA4 TRP 11 HH2 -0.45 -0.10 -0.13 -0.04 7.19 6.47 1luiA4 TYR 12 H -0.96 -0.05 0.08 -0.55 8.29 6.81 1luiA4 TYR 12 HA 0.14 -0.06 0.59 -0.75 4.56 4.48 1luiA4 TYR 12 HB2 -1.08 -0.10 0.16 -0.04 3.06 2.00 1luiA4 TYR 12 HB3 -0.42 0.01 0.22 -0.04 2.98 2.75 1luiA4 TYR 12 HD2 0.20 0.04 -0.18 -0.04 7.15 7.17 1luiA4 TYR 12 HE2 0.32 0.03 -0.06 -0.04 6.85 7.09 1luiA4 ASN 13 H -0.70 0.84 0.39 -0.55 8.53 8.52 1luiA4 ASN 13 HA -0.18 0.11 0.86 -0.75 4.76 4.80 1luiA4 ASN 13 HB2 -0.12 0.09 -0.02 -0.04 2.88 2.78 1luiA4 ASN 13 HB3 -0.14 -0.13 0.21 -0.04 2.79 2.70 1luiA4 ASN 13 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.90 1luiA4 ASN 13 HD22 -0.09 0.15 -0.06 -0.04 7.74 7.70 1luiA4 LYS 14 H -0.13 0.17 0.10 -0.55 8.42 8.01 1luiA4 LYS 14 HA -0.14 -0.01 0.56 -0.75 4.32 3.98 1luiA4 LYS 14 HB2 0.12 0.06 0.16 -0.04 1.87 2.17 1luiA4 LYS 14 HB3 0.06 0.10 0.04 -0.04 1.79 1.95 1luiA4 LYS 14 HG2 0.52 -0.09 0.11 -0.04 1.46 1.96 1luiA4 LYS 14 HG3 0.37 -0.01 0.10 -0.04 1.46 1.88 1luiA4 LYS 14 HD2 0.09 0.02 0.12 -0.04 1.69 1.88 1luiA4 LYS 14 HD3 0.18 -0.00 0.11 -0.04 1.68 1.93 1luiA4 LYS 14 HE2 0.10 -0.01 0.07 -0.04 2.99 3.11 1luiA4 LYS 14 HE3 0.10 0.03 0.06 -0.04 2.99 3.14 1luiA4 SER 15 H 0.00 0.11 0.22 -0.55 8.46 8.24 1luiA4 SER 15 HA -0.01 0.04 0.40 -0.75 4.49 4.16 1luiA4 SER 15 HB2 -0.00 -0.08 -0.36 -0.04 3.95 3.47 1luiA4 SER 15 HB3 -0.02 0.05 0.01 -0.04 3.93 3.93 1luiA4 ILE 16 H -0.08 0.11 -1.65 -0.55 8.25 6.08 1luiA4 ILE 16 HA -0.04 -0.03 0.36 -0.75 4.18 3.72 1luiA4 ILE 16 HB -0.11 0.48 0.06 -0.04 1.89 2.28 1luiA4 ILE 16 HG12 -0.04 -0.12 0.02 -0.04 1.49 1.31 1luiA4 ILE 16 HG13 -0.06 0.06 -0.03 -0.04 1.21 1.14 1luiA4 ILE 16 HG23 -0.04 -0.03 -0.23 -0.04 0.93 0.59 1luiA4 ILE 16 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 1luiA4 SER 17 H -0.04 -0.01 0.14 -0.55 8.46 8.01 1luiA4 SER 17 HA -0.07 0.33 0.82 -0.75 4.49 4.81 1luiA4 SER 17 HB2 -0.04 0.16 0.00 -0.04 3.95 4.02 1luiA4 SER 17 HB3 -0.06 -0.26 0.11 -0.04 3.93 3.68 1luiA4 ARG 18 H -0.16 0.21 0.13 -0.55 8.46 8.09 1luiA4 ARG 18 HA -0.94 0.15 0.45 -0.75 4.34 3.24 1luiA4 ARG 18 HB2 -0.65 0.07 0.04 -0.04 1.90 1.32 1luiA4 ARG 18 HB3 -0.31 0.03 0.09 -0.04 1.80 1.58 1luiA4 ARG 18 HG2 -0.09 0.02 -0.13 -0.04 1.67 1.43 1luiA4 ARG 18 HG3 -0.08 0.09 -0.05 -0.04 1.67 1.58 1luiA4 ARG 18 HD2 -0.07 0.09 0.02 -0.04 3.22 3.23 1luiA4 ARG 18 HD3 -0.12 0.02 0.08 -0.04 3.22 3.16 1luiA4 ASP 19 H -0.07 0.06 -0.01 -0.55 8.40 7.83 1luiA4 ASP 19 HA 0.06 0.19 0.47 -0.75 4.63 4.60 1luiA4 ASP 19 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.71 1luiA4 ASP 19 HB3 -0.00 0.08 -0.07 -0.04 2.70 2.67 1luiA4 LYS 20 H -0.02 0.02 -0.19 -0.55 8.42 7.68 1luiA4 LYS 20 HA -0.01 0.14 0.34 -0.75 4.32 4.04 1luiA4 LYS 20 HB2 -0.02 -0.13 0.08 -0.04 1.87 1.77 1luiA4 LYS 20 HB3 -0.02 0.12 -0.00 -0.04 1.79 1.85 1luiA4 LYS 20 HG2 -0.02 0.14 0.03 -0.04 1.46 1.56 1luiA4 LYS 20 HG3 -0.02 0.06 0.02 -0.04 1.46 1.48 1luiA4 LYS 20 HD2 -0.04 -0.20 0.04 -0.04 1.69 1.45 1luiA4 LYS 20 HD3 -0.03 0.20 0.05 -0.04 1.68 1.85 1luiA4 LYS 20 HE2 -0.04 -0.26 0.06 -0.04 2.99 2.71 1luiA4 LYS 20 HE3 -0.03 0.15 0.02 -0.04 2.99 3.09 1luiA4 ALA 21 H 0.05 0.29 -0.31 -0.55 8.40 7.88 1luiA4 ALA 21 HA 0.01 0.05 0.28 -0.75 4.34 3.92 1luiA4 ALA 21 HB3 0.18 0.07 -0.05 -0.04 1.41 1.56 1luiA4 GLU 22 H 0.14 0.27 -0.48 -0.55 8.60 7.98 1luiA4 GLU 22 HA -0.12 -0.00 0.31 -0.75 4.29 3.72 1luiA4 GLU 22 HB2 0.03 0.11 0.15 -0.04 2.09 2.34 1luiA4 GLU 22 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 1luiA4 GLU 22 HG2 0.32 0.39 0.24 -0.04 2.34 3.25 1luiA4 GLU 22 HG3 0.13 -0.01 0.03 -0.04 2.34 2.46 1luiA4 LYS 23 H -0.02 0.50 -0.12 -0.55 8.42 8.23 1luiA4 LYS 23 HA -0.07 0.04 0.35 -0.75 4.32 3.89 1luiA4 LYS 23 HB2 -0.03 0.01 -0.01 -0.04 1.87 1.79 1luiA4 LYS 23 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.78 1luiA4 LYS 23 HG2 -0.01 -0.07 0.29 -0.04 1.46 1.63 1luiA4 LYS 23 HG3 -0.03 0.10 0.20 -0.04 1.46 1.69 1luiA4 LYS 23 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 1luiA4 LYS 23 HD3 -0.01 -0.10 -0.04 -0.04 1.68 1.48 1luiA4 LYS 23 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1luiA4 LYS 23 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 1luiA4 LEU 24 H -0.04 0.92 -0.04 -0.55 8.37 8.65 1luiA4 LEU 24 HA -0.04 0.20 0.39 -0.75 4.35 4.16 1luiA4 LEU 24 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 1luiA4 LEU 24 HB3 -0.03 0.11 0.02 -0.04 1.64 1.70 1luiA4 LEU 24 HG -0.03 -0.09 -0.08 -0.04 1.64 1.40 1luiA4 LEU 24 HD13 -0.03 -0.05 0.12 -0.04 0.93 0.93 1luiA4 LEU 24 HD23 -0.01 -0.06 -0.55 -0.04 0.89 0.23 1luiA4 LEU 25 H -0.13 0.80 -0.26 -0.55 8.37 8.24 1luiA4 LEU 25 HA -0.08 0.01 0.43 -0.75 4.35 3.95 1luiA4 LEU 25 HB2 -0.39 0.08 0.11 -0.04 1.64 1.40 1luiA4 LEU 25 HB3 -0.57 -0.10 -0.12 -0.04 1.64 0.80 1luiA4 LEU 25 HG -0.02 -0.07 -0.14 -0.04 1.64 1.37 1luiA4 LEU 25 HD13 -0.02 -0.09 -0.49 -0.04 0.93 0.30 1luiA4 LEU 25 HD23 0.20 -0.02 -0.44 -0.04 0.89 0.60 1luiA4 LEU 26 H -0.43 1.01 0.03 -0.55 8.37 8.44 1luiA4 LEU 26 HA -0.68 -0.11 0.31 -0.75 4.35 3.12 1luiA4 LEU 26 HB2 -0.16 0.11 0.09 -0.04 1.64 1.64 1luiA4 LEU 26 HB3 -0.10 -0.03 0.03 -0.04 1.64 1.50 1luiA4 LEU 26 HG -0.44 -0.13 0.00 -0.04 1.64 1.03 1luiA4 LEU 26 HD13 -0.10 -0.09 -0.39 -0.04 0.93 0.31 1luiA4 LEU 26 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1luiA4 ASP 27 H -0.13 0.18 -1.10 -0.55 8.40 6.80 1luiA4 ASP 27 HA -0.01 0.03 0.47 -0.75 4.63 4.37 1luiA4 ASP 27 HB2 -0.03 0.00 0.06 -0.04 2.71 2.70 1luiA4 ASP 27 HB3 -0.02 0.26 0.07 -0.04 2.70 2.97 1luiA4 THR 28 H 0.00 0.56 -0.16 -0.55 8.28 8.14 1luiA4 THR 28 HA 0.10 0.06 0.53 -0.75 4.39 4.33 1luiA4 THR 28 HB 0.23 -0.04 -0.00 -0.04 4.32 4.47 1luiA4 THR 28 HG23 0.12 -0.03 0.06 -0.04 1.22 1.33 1luiA4 GLY 29 H 0.50 0.26 0.02 -0.55 8.43 8.66 1luiA4 GLY 29 HA2 0.44 -0.07 0.30 -0.51 4.01 4.17 1luiA4 GLY 29 HA3 0.16 0.15 0.46 -0.51 4.01 4.27 1luiA4 LYS 30 H 0.19 0.04 0.04 -0.55 8.42 8.13 1luiA4 LYS 30 HA -0.07 0.26 0.85 -0.75 4.32 4.61 1luiA4 LYS 30 HB2 0.11 -0.04 -0.11 -0.04 1.87 1.78 1luiA4 LYS 30 HB3 -0.05 0.04 0.00 -0.04 1.79 1.74 1luiA4 LYS 30 HG2 -0.09 0.07 -0.13 -0.04 1.46 1.26 1luiA4 LYS 30 HG3 0.12 -0.06 -0.57 -0.04 1.46 0.90 1luiA4 LYS 30 HD2 0.37 -0.11 -0.03 -0.04 1.69 1.88 1luiA4 LYS 30 HD3 0.50 0.09 -0.06 -0.04 1.68 2.16 1luiA4 LYS 30 HE2 0.30 -0.06 0.00 -0.04 2.99 3.19 1luiA4 LYS 30 HE3 0.80 0.21 -0.04 -0.04 2.99 3.92 1luiA4 GLU 31 H -0.10 0.22 0.10 -0.55 8.60 8.27 1luiA4 GLU 31 HA -0.20 -0.02 0.70 -0.75 4.29 4.02 1luiA4 GLU 31 HB2 -0.09 0.00 0.14 -0.04 2.09 2.10 1luiA4 GLU 31 HB3 -0.08 0.06 0.16 -0.04 1.99 2.09 1luiA4 GLU 31 HG2 -0.08 0.02 -0.01 -0.04 2.34 2.24 1luiA4 GLU 31 HG3 -0.11 -0.02 0.01 -0.04 2.34 2.18 1luiA4 GLY 32 H -0.25 0.04 0.30 -0.55 8.43 7.98 1luiA4 GLY 32 HA2 -0.08 -0.11 -0.08 -0.51 4.01 3.23 1luiA4 GLY 32 HA3 -0.07 0.19 0.45 -0.51 4.01 4.07 1luiA4 ALA 33 H -0.17 0.42 -0.03 -0.55 8.40 8.07 1luiA4 ALA 33 HA 0.28 0.25 0.33 -0.75 4.34 4.45 1luiA4 ALA 33 HB3 0.46 -0.00 0.05 -0.04 1.41 1.88 1luiA4 PHE 34 H 0.28 1.17 0.21 -0.55 8.34 9.44 1luiA4 PHE 34 HA 0.09 0.45 1.26 -0.75 4.62 5.67 1luiA4 PHE 34 HB2 -0.05 0.02 -0.10 -0.04 3.15 2.98 1luiA4 PHE 34 HB3 0.01 -0.09 -0.41 -0.04 3.06 2.53 1luiA4 PHE 34 HD2 -0.03 0.06 -0.11 -0.04 7.28 7.16 1luiA4 PHE 34 HE2 -1.79 -0.06 -0.09 -0.04 7.38 5.40 1luiA4 PHE 34 HZ -1.20 -0.10 -0.23 -0.04 7.32 5.74 1luiA4 MET 35 H -0.16 0.60 0.43 -0.55 8.47 8.79 1luiA4 MET 35 HA -0.41 0.01 0.95 -0.75 4.52 4.32 1luiA4 MET 35 HB2 -0.06 0.08 -0.01 -0.04 2.15 2.11 1luiA4 MET 35 HB3 -0.01 -0.22 0.03 -0.04 2.03 1.79 1luiA4 MET 35 HG2 -0.04 -0.17 0.13 -0.04 2.63 2.50 1luiA4 MET 35 HG3 -0.08 0.51 0.25 -0.04 2.56 3.20 1luiA4 MET 35 HE3 -0.03 0.11 -0.18 -0.04 2.10 1.97 1luiA4 VAL 36 H -0.01 0.95 0.47 -0.55 8.24 9.10 1luiA4 VAL 36 HA 0.23 0.28 1.08 -0.75 4.13 4.96 1luiA4 VAL 36 HB 1.06 -0.20 -0.05 -0.04 2.12 2.88 1luiA4 VAL 36 HG13 0.62 -0.08 -0.11 -0.04 0.97 1.36 1luiA4 VAL 36 HG23 0.21 -0.04 -0.35 -0.04 0.95 0.73 1luiA4 ARG 37 H 0.21 0.65 0.28 -0.55 8.46 9.05 1luiA4 ARG 37 HA -0.26 0.11 0.75 -0.75 4.34 4.18 1luiA4 ARG 37 HB2 -0.07 0.19 0.02 -0.04 1.90 2.00 1luiA4 ARG 37 HB3 0.00 -0.09 -0.39 -0.04 1.80 1.29 1luiA4 ARG 37 HG2 0.11 -0.15 -0.07 -0.04 1.67 1.51 1luiA4 ARG 37 HG3 -0.00 0.28 -0.24 -0.04 1.67 1.66 1luiA4 ARG 37 HD2 -0.00 0.11 -0.41 -0.04 3.22 2.87 1luiA4 ARG 37 HD3 0.08 -0.13 -0.27 -0.04 3.22 2.86 1luiA4 ASP 38 H 0.05 0.07 0.14 -0.55 8.40 8.10 1luiA4 ASP 38 HA 0.03 0.05 0.60 -0.75 4.63 4.55 1luiA4 ASP 38 HB2 0.04 -0.07 0.16 -0.04 2.71 2.79 1luiA4 ASP 38 HB3 0.10 -0.11 0.19 -0.04 2.70 2.84 1luiA4 SER 39 H 0.04 0.48 0.05 -0.55 8.46 8.49 1luiA4 SER 39 HA 0.00 0.20 0.84 -0.75 4.49 4.78 1luiA4 SER 39 HB2 -0.05 0.05 -0.18 -0.04 3.95 3.73 1luiA4 SER 39 HB3 0.18 0.01 -0.02 -0.04 3.93 4.06 1luiA4 ARG 40 H 0.00 0.04 0.01 -0.55 8.46 7.96 1luiA4 ARG 40 HA -0.02 0.30 0.92 -0.75 4.34 4.78 1luiA4 ARG 40 HB2 -0.02 0.02 0.20 -0.04 1.90 2.07 1luiA4 ARG 40 HB3 -0.03 0.04 -0.03 -0.04 1.80 1.74 1luiA4 ARG 40 HG2 -0.05 0.03 0.03 -0.04 1.67 1.63 1luiA4 ARG 40 HG3 -0.01 0.07 -0.05 -0.04 1.67 1.63 1luiA4 ARG 40 HD2 -0.02 0.08 0.08 -0.04 3.22 3.32 1luiA4 ARG 40 HD3 -0.03 0.05 0.04 -0.04 3.22 3.25 1luiA4 THR 41 H -0.01 0.11 0.15 -0.55 8.28 7.98 1luiA4 THR 41 HA 0.01 0.10 0.37 -0.75 4.39 4.11 1luiA4 THR 41 HB 0.02 -0.06 -0.14 -0.04 4.32 4.10 1luiA4 THR 41 HG23 0.02 -0.04 0.03 -0.04 1.22 1.19 1luiA4 PRO 42 HA 0.02 0.07 0.29 -0.51 4.44 4.32 1luiA4 PRO 42 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 1luiA4 PRO 42 HB3 0.06 0.07 0.10 -0.04 2.02 2.21 1luiA4 PRO 42 HG2 0.05 0.09 0.04 -0.04 2.03 2.17 1luiA4 PRO 42 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1luiA4 PRO 42 HD2 0.02 0.07 0.23 -0.04 3.68 3.97 1luiA4 PRO 42 HD3 0.02 0.11 0.21 -0.04 3.65 3.95 1luiA4 GLY 43 H -0.04 0.22 -1.43 -0.55 8.43 6.63 1luiA4 GLY 43 HA2 -0.12 0.05 0.26 -0.51 4.01 3.69 1luiA4 GLY 43 HA3 -0.08 0.13 0.91 -0.51 4.01 4.46 1luiA4 THR 44 H -0.11 -0.03 -0.07 -0.55 8.28 7.52 1luiA4 THR 44 HA -0.32 0.05 0.23 -0.75 4.39 3.59 1luiA4 THR 44 HB -0.07 -0.10 0.06 -0.04 4.32 4.18 1luiA4 THR 44 HG23 0.38 0.01 -0.18 -0.04 1.22 1.40 1luiA4 TYR 45 H -0.16 0.33 0.24 -0.55 8.29 8.15 1luiA4 TYR 45 HA 0.03 0.10 0.86 -0.75 4.56 4.80 1luiA4 TYR 45 HB2 0.09 -0.06 -0.03 -0.04 3.06 3.02 1luiA4 TYR 45 HB3 0.29 -0.04 -0.08 -0.04 2.98 3.10 1luiA4 TYR 45 HD2 0.18 -0.11 -0.11 -0.04 7.15 7.07 1luiA4 TYR 45 HE2 0.03 -0.11 -0.17 -0.04 6.85 6.57 1luiA4 THR 46 H 0.26 0.43 -0.09 -0.55 8.28 8.33 1luiA4 THR 46 HA 0.36 0.09 0.88 -0.75 4.39 4.96 1luiA4 THR 46 HB 0.20 -0.15 0.07 -0.04 4.32 4.40 1luiA4 THR 46 HG23 0.22 -0.02 -0.25 -0.04 1.22 1.13 1luiA4 VAL 47 H 0.32 0.31 0.06 -0.55 8.24 8.38 1luiA4 VAL 47 HA 0.34 0.35 1.38 -0.75 4.13 5.45 1luiA4 VAL 47 HB 0.35 0.08 0.25 -0.04 2.12 2.76 1luiA4 VAL 47 HG13 0.42 0.01 -0.19 -0.04 0.97 1.17 1luiA4 VAL 47 HG23 0.30 -0.06 -0.25 -0.04 0.95 0.90 1luiA4 SER 48 H 0.14 0.43 -0.22 -0.55 8.46 8.27 1luiA4 SER 48 HA 0.16 0.26 0.81 -0.75 4.49 4.97 1luiA4 SER 48 HB2 0.08 -0.01 -0.14 -0.04 3.95 3.84 1luiA4 SER 48 HB3 0.12 -0.07 -0.09 -0.04 3.93 3.86 1luiA4 VAL 49 H 0.16 1.13 0.42 -0.55 8.24 9.40 1luiA4 VAL 49 HA 0.24 0.66 1.11 -0.75 4.13 5.39 1luiA4 VAL 49 HB 0.01 0.09 -0.11 -0.04 2.12 2.07 1luiA4 VAL 49 HG13 0.11 0.02 -0.32 -0.04 0.97 0.74 1luiA4 VAL 49 HG23 0.12 -0.08 -0.04 -0.04 0.95 0.90 1luiA4 PHE 50 H 0.29 1.09 0.11 -0.55 8.34 9.28 1luiA4 PHE 50 HA 0.02 0.32 1.05 -0.75 4.62 5.25 1luiA4 PHE 50 HB2 0.00 0.10 -0.51 -0.04 3.15 2.70 1luiA4 PHE 50 HB3 0.01 -0.08 -0.22 -0.04 3.06 2.73 1luiA4 PHE 50 HD2 0.03 -0.05 -0.17 -0.04 7.28 7.06 1luiA4 PHE 50 HE2 0.04 0.02 0.00 -0.04 7.38 7.40 1luiA4 PHE 50 HZ 0.02 -0.05 0.11 -0.04 7.32 7.36 1luiA4 THR 51 H -0.12 0.42 0.19 -0.55 8.28 8.21 1luiA4 THR 51 HA -0.58 0.35 1.15 -0.75 4.39 4.57 1luiA4 THR 51 HB -0.17 -0.08 0.16 -0.04 4.32 4.18 1luiA4 THR 51 HG23 -0.07 0.04 -0.08 -0.04 1.22 1.07 1luiA4 LYS 52 H -0.66 0.33 0.03 -0.55 8.42 7.56 1luiA4 LYS 52 HA -0.01 -0.16 0.43 -0.75 4.32 3.82 1luiA4 LYS 52 HB2 -0.09 0.03 0.05 -0.04 1.87 1.82 1luiA4 LYS 52 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 1luiA4 LYS 52 HG2 0.00 -0.10 0.07 -0.04 1.46 1.39 1luiA4 LYS 52 HG3 0.01 0.11 -0.04 -0.04 1.46 1.50 1luiA4 LYS 52 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 1luiA4 LYS 52 HD3 0.19 -0.03 0.06 -0.04 1.68 1.86 1luiA4 LYS 52 HE2 0.14 0.03 0.05 -0.04 2.99 3.16 1luiA4 LYS 52 HE3 0.11 0.03 0.02 -0.04 2.99 3.11 1luiA4 ALA 53 H -0.00 0.01 0.36 -0.55 8.40 8.22 1luiA4 ALA 53 HA -0.02 0.01 0.43 -0.75 4.34 4.00 1luiA4 ALA 53 HB3 -0.04 0.07 -0.01 -0.04 1.41 1.39 1luiA4 ILE 54 H -0.00 0.13 0.15 -0.55 8.25 7.98 1luiA4 ILE 54 HA 0.01 0.04 0.38 -0.75 4.18 3.85 1luiA4 ILE 54 HB 0.02 0.38 0.41 -0.04 1.89 2.66 1luiA4 ILE 54 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 1luiA4 ILE 54 HG13 0.01 -0.04 -0.14 -0.04 1.21 0.99 1luiA4 ILE 54 HG23 0.02 -0.04 -0.02 -0.04 0.93 0.85 1luiA4 ILE 54 HD13 0.01 0.04 -0.26 -0.04 0.88 0.64 1luiA4 ILE 55 H 0.01 0.14 0.13 -0.55 8.25 7.97 1luiA4 ILE 55 HA 0.01 0.12 0.32 -0.75 4.18 3.88 1luiA4 ILE 55 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 1luiA4 ILE 55 HG12 0.00 -0.06 0.08 -0.04 1.49 1.48 1luiA4 ILE 55 HG13 0.00 0.03 0.05 -0.04 1.21 1.25 1luiA4 ILE 55 HG23 0.01 0.03 -0.19 -0.04 0.93 0.74 1luiA4 ILE 55 HD13 0.01 0.03 0.03 -0.04 0.88 0.90 1luiA4 SER 56 H 0.01 -0.08 -0.77 -0.55 8.46 7.07 1luiA4 SER 56 HA 0.01 0.05 0.35 -0.75 4.49 4.15 1luiA4 SER 56 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 1luiA4 SER 56 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 1luiA4 GLU 57 H 0.02 0.77 -0.32 -0.55 8.60 8.52 1luiA4 GLU 57 HA 0.02 0.03 0.28 -0.75 4.29 3.87 1luiA4 GLU 57 HB2 0.02 0.26 0.27 -0.04 2.09 2.60 1luiA4 GLU 57 HB3 0.02 -0.11 -0.12 -0.04 1.99 1.75 1luiA4 GLU 57 HG2 0.03 -0.08 0.12 -0.04 2.34 2.37 1luiA4 GLU 57 HG3 0.03 0.07 0.18 -0.04 2.34 2.58 1luiA4 ASN 58 H 0.03 -0.04 -0.06 -0.55 8.53 7.91 1luiA4 ASN 58 HA 0.06 0.19 0.43 -0.75 4.76 4.69 1luiA4 ASN 58 HB2 0.03 -0.23 -0.13 -0.04 2.88 2.51 1luiA4 ASN 58 HB3 0.02 -0.33 -1.45 -0.04 2.79 0.99 1luiA4 ASN 58 HD21 0.05 0.08 -0.79 -0.04 7.03 6.33 1luiA4 ASN 58 HD22 0.03 -0.00 -0.28 -0.04 7.74 7.44 1luiA4 PRO 59 HA 0.09 -0.21 0.38 -0.51 4.44 4.19 1luiA4 PRO 59 HB2 0.65 -0.05 -0.03 -0.04 2.28 2.80 1luiA4 PRO 59 HB3 0.29 -0.04 0.12 -0.04 2.02 2.35 1luiA4 PRO 59 HG2 0.15 0.03 -0.04 -0.04 2.03 2.13 1luiA4 PRO 59 HG3 0.26 0.10 0.08 -0.04 2.03 2.42 1luiA4 PRO 59 HD2 0.08 0.15 0.27 -0.04 3.68 4.14 1luiA4 PRO 59 HD3 0.10 0.07 0.16 -0.04 3.65 3.94 1luiA4 CYS 60 H 0.26 0.04 -0.04 -0.55 8.50 8.21 1luiA4 CYS 60 HA 0.11 0.20 0.74 -0.75 4.58 4.88 1luiA4 CYS 60 HB2 0.07 -0.07 0.07 -0.04 2.97 3.00 1luiA4 CYS 60 HB3 0.07 -0.02 -0.03 -0.04 2.97 2.95 1luiA4 ILE 61 H 0.07 0.23 0.09 -0.55 8.25 8.09 1luiA4 ILE 61 HA 0.22 0.16 0.84 -0.75 4.18 4.65 1luiA4 ILE 61 HB -0.14 -0.02 -0.00 -0.04 1.89 1.68 1luiA4 ILE 61 HG12 -0.04 0.04 0.03 -0.04 1.49 1.47 1luiA4 ILE 61 HG13 -0.22 0.07 0.08 -0.04 1.21 1.09 1luiA4 ILE 61 HG23 -0.10 -0.00 -0.29 -0.04 0.93 0.50 1luiA4 ILE 61 HD13 -0.32 -0.05 -0.45 -0.04 0.88 0.03 1luiA4 LYS 62 H 0.10 1.22 0.39 -0.55 8.42 9.57 1luiA4 LYS 62 HA -0.04 0.15 0.87 -0.75 4.32 4.55 1luiA4 LYS 62 HB2 0.18 0.04 0.08 -0.04 1.87 2.14 1luiA4 LYS 62 HB3 0.51 -0.07 0.09 -0.04 1.79 2.28 1luiA4 LYS 62 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.28 1luiA4 LYS 62 HG3 -0.12 -0.12 0.09 -0.04 1.46 1.26 1luiA4 LYS 62 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1luiA4 LYS 62 HD3 0.07 0.03 -0.03 -0.04 1.68 1.71 1luiA4 LYS 62 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.93 1luiA4 LYS 62 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 1luiA4 HIS 63 H 0.01 0.20 0.14 -0.55 8.41 8.22 1luiA4 HIS 63 HA 0.20 0.31 0.99 -0.75 4.63 5.38 1luiA4 HIS 63 HB2 0.02 -0.00 0.15 -0.04 3.26 3.39 1luiA4 HIS 63 HB3 0.08 -0.05 -0.10 -0.04 3.20 3.09 1luiA4 HIS 63 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1luiA4 HIS 63 HE1 0.02 -0.20 -0.02 -0.04 7.75 7.51 1luiA4 TYR 64 H 0.47 1.45 0.39 -0.55 8.29 10.06 1luiA4 TYR 64 HA 0.13 0.15 0.92 -0.75 4.56 5.01 1luiA4 TYR 64 HB2 0.16 0.04 0.14 -0.04 3.06 3.36 1luiA4 TYR 64 HB3 0.13 0.01 -0.04 -0.04 2.98 3.04 1luiA4 TYR 64 HD2 0.11 0.12 -0.11 -0.04 7.15 7.22 1luiA4 TYR 64 HE2 0.05 0.09 -0.01 -0.04 6.85 6.93 1luiA4 HIS 65 H 0.18 0.22 0.17 -0.55 8.41 8.43 1luiA4 HIS 65 HA 0.13 0.13 1.06 -0.75 4.63 5.20 1luiA4 HIS 65 HB2 0.03 -0.01 0.01 -0.04 3.26 3.26 1luiA4 HIS 65 HB3 0.00 -0.02 0.03 -0.04 3.20 3.17 1luiA4 HIS 65 HD2 -0.02 -0.03 -0.25 -0.04 6.97 6.63 1luiA4 HIS 65 HE1 0.01 0.06 -0.37 -0.04 7.75 7.41 1luiA4 ILE 66 H -0.16 0.89 0.36 -0.55 8.25 8.79 1luiA4 ILE 66 HA 0.00 0.12 0.38 -0.75 4.18 3.92 1luiA4 ILE 66 HB 0.05 -0.14 0.14 -0.04 1.89 1.90 1luiA4 ILE 66 HG12 0.07 0.10 -0.01 -0.04 1.49 1.62 1luiA4 ILE 66 HG13 0.06 -0.13 -0.10 -0.04 1.21 1.00 1luiA4 ILE 66 HG23 0.16 -0.04 -0.20 -0.04 0.93 0.81 1luiA4 ILE 66 HD13 0.08 0.00 -0.27 -0.04 0.88 0.65 1luiA4 LYS 67 H -0.22 1.22 0.73 -0.55 8.42 9.59 1luiA4 LYS 67 HA -0.05 0.00 0.44 -0.75 4.32 3.96 1luiA4 LYS 67 HB2 -0.49 0.02 0.16 -0.04 1.87 1.52 1luiA4 LYS 67 HB3 -1.67 -0.12 0.03 -0.04 1.79 -0.02 1luiA4 LYS 67 HG2 0.11 -0.04 -0.03 -0.04 1.46 1.46 1luiA4 LYS 67 HG3 0.29 0.17 -0.01 -0.04 1.46 1.87 1luiA4 LYS 67 HD2 -0.04 0.00 0.06 -0.04 1.69 1.67 1luiA4 LYS 67 HD3 0.07 0.03 0.05 -0.04 1.68 1.79 1luiA4 LYS 67 HE2 0.09 0.17 0.18 -0.04 2.99 3.39 1luiA4 LYS 67 HE3 0.04 -0.00 0.20 -0.04 2.99 3.18 1luiA4 GLU 68 H 0.09 0.11 0.21 -0.55 8.60 8.46 1luiA4 GLU 68 HA 0.33 0.15 0.61 -0.75 4.29 4.63 1luiA4 GLU 68 HB2 0.00 -0.11 0.08 -0.04 2.09 2.02 1luiA4 GLU 68 HB3 0.11 0.07 -0.13 -0.04 1.99 1.99 1luiA4 GLU 68 HG2 -0.94 0.01 -0.27 -0.04 2.34 1.09 1luiA4 GLU 68 HG3 -0.37 -0.11 -0.30 -0.04 2.34 1.52 1luiA4 THR 69 H 0.29 0.02 0.38 -0.55 8.28 8.42 1luiA4 THR 69 HA 0.09 0.10 0.95 -0.75 4.39 4.78 1luiA4 THR 69 HB -0.05 -0.07 0.08 -0.04 4.32 4.25 1luiA4 THR 69 HG23 -0.06 -0.10 -0.41 -0.04 1.22 0.61 1luiA4 ASN 70 H 0.03 0.13 0.11 -0.55 8.53 8.26 1luiA4 ASN 70 HA 0.05 0.15 0.61 -0.75 4.76 4.81 1luiA4 ASN 70 HB2 0.01 0.02 0.26 -0.04 2.88 3.13 1luiA4 ASN 70 HB3 0.03 0.01 0.14 -0.04 2.79 2.94 1luiA4 ASN 70 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 1luiA4 ASN 70 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 1luiA4 ASP 71 H 0.01 0.41 -0.66 -0.55 8.40 7.61 1luiA4 ASP 71 HA -0.03 0.08 0.50 -0.75 4.63 4.43 1luiA4 ASP 71 HB2 -0.06 0.21 -0.61 -0.04 2.71 2.21 1luiA4 ASP 71 HB3 -0.06 -0.33 -0.22 -0.04 2.70 2.06 1luiA4 SER 72 H -0.04 0.12 -0.26 -0.55 8.46 7.73 1luiA4 SER 72 HA -0.02 0.21 0.78 -0.75 4.49 4.71 1luiA4 SER 72 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.83 1luiA4 SER 72 HB3 -0.02 -0.01 0.17 -0.04 3.93 4.03 1luiA4 PRO 73 HA -0.03 0.30 0.02 -0.51 4.44 4.21 1luiA4 PRO 73 HB2 -0.10 -0.06 -0.15 -0.04 2.28 1.92 1luiA4 PRO 73 HB3 -0.05 0.12 0.03 -0.04 2.02 2.08 1luiA4 PRO 73 HG2 -0.04 -0.16 0.05 -0.04 2.03 1.84 1luiA4 PRO 73 HG3 -0.03 0.10 0.07 -0.04 2.03 2.13 1luiA4 PRO 73 HD2 -0.04 0.04 0.20 -0.04 3.68 3.85 1luiA4 PRO 73 HD3 -0.02 0.21 0.32 -0.04 3.65 4.11 1luiA4 LYS 74 H -0.07 0.18 -0.12 -0.55 8.42 7.86 1luiA4 LYS 74 HA -0.17 0.02 -0.42 -0.75 4.32 3.00 1luiA4 LYS 74 HB2 -0.12 -0.00 -0.01 -0.04 1.87 1.69 1luiA4 LYS 74 HB3 -0.21 0.10 -0.03 -0.04 1.79 1.61 1luiA4 LYS 74 HG2 -0.10 0.08 -0.07 -0.04 1.46 1.33 1luiA4 LYS 74 HG3 -0.09 -0.00 -0.05 -0.04 1.46 1.28 1luiA4 LYS 74 HD2 -0.05 0.31 -0.59 -0.04 1.69 1.32 1luiA4 LYS 74 HD3 -0.06 -0.27 -0.74 -0.04 1.68 0.56 1luiA4 LYS 74 HE2 -0.07 0.05 -0.11 -0.04 2.99 2.81 1luiA4 LYS 74 HE3 -0.06 0.10 -0.09 -0.04 2.99 2.89 1luiA4 ARG 75 H -0.11 0.41 -0.40 -0.55 8.46 7.81 1luiA4 ARG 75 HA 0.08 0.15 1.03 -0.75 4.34 4.84 1luiA4 ARG 75 HB2 0.53 -0.21 0.07 -0.04 1.90 2.25 1luiA4 ARG 75 HB3 0.12 0.30 0.27 -0.04 1.80 2.45 1luiA4 ARG 75 HG2 -0.19 -0.17 -0.15 -0.04 1.67 1.13 1luiA4 ARG 75 HG3 -0.96 -0.16 0.30 -0.04 1.67 0.81 1luiA4 ARG 75 HD2 -0.07 -0.00 0.04 -0.04 3.22 3.15 1luiA4 ARG 75 HD3 -0.35 0.02 0.06 -0.04 3.22 2.91 1luiA4 TYR 76 H -0.01 0.74 0.28 -0.55 8.29 8.75 1luiA4 TYR 76 HA 0.20 0.98 1.16 -0.75 4.56 6.15 1luiA4 TYR 76 HB2 0.16 -0.22 -0.18 -0.04 3.06 2.77 1luiA4 TYR 76 HB3 0.13 0.05 -0.11 -0.04 2.98 3.01 1luiA4 TYR 76 HD2 0.06 -0.24 -0.49 -0.04 7.15 6.44 1luiA4 TYR 76 HE2 0.16 0.04 -0.12 -0.04 6.85 6.89 1luiA4 TYR 77 H 0.24 0.68 0.27 -0.55 8.29 8.93 1luiA4 TYR 77 HA 0.13 0.17 0.50 -0.75 4.56 4.60 1luiA4 TYR 77 HB2 0.01 -0.10 -0.05 -0.04 3.06 2.88 1luiA4 TYR 77 HB3 -0.11 0.03 -0.44 -0.04 2.98 2.42 1luiA4 TYR 77 HD2 0.04 -0.05 -0.31 -0.04 7.15 6.78 1luiA4 TYR 77 HE2 0.03 0.07 -0.10 -0.04 6.85 6.81 1luiA4 VAL 78 H 0.27 0.24 0.04 -0.55 8.24 8.24 1luiA4 VAL 78 HA -0.13 0.20 0.78 -0.75 4.13 4.23 1luiA4 VAL 78 HB 0.30 0.01 0.11 -0.04 2.12 2.50 1luiA4 VAL 78 HG13 0.10 0.07 -0.45 -0.04 0.97 0.65 1luiA4 VAL 78 HG23 0.33 0.01 -0.07 -0.04 0.95 1.17 1luiA4 ALA 79 H 0.06 -0.04 0.02 -0.55 8.40 7.89 1luiA4 ALA 79 HA 0.12 0.12 0.24 -0.75 4.34 4.07 1luiA4 ALA 79 HB3 0.19 0.07 -0.01 -0.04 1.41 1.62 1luiA4 GLU 80 H 0.55 0.01 0.06 -0.55 8.60 8.67 1luiA4 GLU 80 HA 0.08 0.02 0.20 -0.75 4.29 3.84 1luiA4 GLU 80 HB2 0.10 0.11 -0.15 -0.04 2.09 2.11 1luiA4 GLU 80 HB3 0.04 0.05 0.14 -0.04 1.99 2.18 1luiA4 GLU 80 HG2 0.20 0.04 0.01 -0.04 2.34 2.55 1luiA4 GLU 80 HG3 0.39 -0.14 0.01 -0.04 2.34 2.57 1luiA4 LYS 81 H 0.24 -0.35 -1.13 -0.55 8.42 6.62 1luiA4 LYS 81 HA -0.18 0.23 0.93 -0.75 4.32 4.54 1luiA4 LYS 81 HB2 -0.28 0.04 0.05 -0.04 1.87 1.65 1luiA4 LYS 81 HB3 -0.01 0.19 -0.01 -0.04 1.79 1.92 1luiA4 LYS 81 HG2 -0.97 0.10 -0.06 -0.04 1.46 0.49 1luiA4 LYS 81 HG3 -1.37 0.10 -0.05 -0.04 1.46 0.10 1luiA4 LYS 81 HD2 0.36 -0.25 -0.19 -0.04 1.69 1.58 1luiA4 LYS 81 HD3 1.14 0.03 -0.06 -0.04 1.68 2.75 1luiA4 LYS 81 HE2 0.11 0.10 -0.05 -0.04 2.99 3.11 1luiA4 LYS 81 HE3 0.31 0.02 -0.17 -0.04 2.99 3.11 1luiA4 TYR 82 H 0.12 0.00 -0.01 -0.55 8.29 7.85 1luiA4 TYR 82 HA -0.33 0.24 0.94 -0.75 4.56 4.67 1luiA4 TYR 82 HB2 -0.74 -0.05 -0.07 -0.04 3.06 2.16 1luiA4 TYR 82 HB3 -0.54 0.06 -0.01 -0.04 2.98 2.46 1luiA4 TYR 82 HD2 0.31 -0.08 -0.04 -0.04 7.15 7.31 1luiA4 TYR 82 HE2 0.26 -0.05 0.00 -0.04 6.85 7.03 1luiA4 VAL 83 H -0.50 0.22 0.06 -0.55 8.24 7.48 1luiA4 VAL 83 HA -0.26 0.58 0.98 -0.75 4.13 4.67 1luiA4 VAL 83 HB -0.14 -0.05 -0.85 -0.04 2.12 1.04 1luiA4 VAL 83 HG13 -0.49 -0.03 -0.54 -0.04 0.97 -0.13 1luiA4 VAL 83 HG23 -0.28 0.09 -0.06 -0.04 0.95 0.67 1luiA4 PHE 84 H -0.03 0.78 0.29 -0.55 8.34 8.83 1luiA4 PHE 84 HA -0.13 0.23 0.83 -0.75 4.62 4.79 1luiA4 PHE 84 HB2 -0.15 -0.08 0.01 -0.04 3.15 2.89 1luiA4 PHE 84 HB3 -0.16 -0.06 0.15 -0.04 3.06 2.95 1luiA4 PHE 84 HD2 -0.15 -0.02 -0.16 -0.04 7.28 6.90 1luiA4 PHE 84 HE2 -0.44 0.03 -0.12 -0.04 7.38 6.81 1luiA4 PHE 84 HZ -4.10 0.08 -0.15 -0.04 7.32 3.11 1luiA4 ASP 85 H -0.01 0.24 0.16 -0.55 8.40 8.25 1luiA4 ASP 85 HA -0.44 0.22 0.81 -0.75 4.63 4.46 1luiA4 ASP 85 HB2 -0.12 0.11 0.12 -0.04 2.71 2.77 1luiA4 ASP 85 HB3 -0.08 -0.04 0.10 -0.04 2.70 2.63 1luiA4 SER 86 H -0.18 0.03 -0.12 -0.55 8.46 7.65 1luiA4 SER 86 HA -0.11 0.17 0.35 -0.75 4.49 4.15 1luiA4 SER 86 HB2 -0.09 0.30 -0.29 -0.04 3.95 3.83 1luiA4 SER 86 HB3 -0.07 -0.20 -0.08 -0.04 3.93 3.54 1luiA4 ILE 87 H -0.22 0.27 0.04 -0.55 8.25 7.79 1luiA4 ILE 87 HA -0.12 0.08 0.27 -0.75 4.18 3.65 1luiA4 ILE 87 HB -0.01 0.02 0.03 -0.04 1.89 1.89 1luiA4 ILE 87 HG12 -0.66 0.03 -0.05 -0.04 1.49 0.77 1luiA4 ILE 87 HG13 0.11 0.06 -0.10 -0.04 1.21 1.24 1luiA4 ILE 87 HG23 -0.50 0.02 -0.23 -0.04 0.93 0.17 1luiA4 ILE 87 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.86 1luiA4 PRO 88 HA -0.22 0.10 0.33 -0.51 4.44 4.13 1luiA4 PRO 88 HB2 0.04 0.11 -0.04 -0.04 2.28 2.35 1luiA4 PRO 88 HB3 -0.41 0.08 0.08 -0.04 2.02 1.73 1luiA4 PRO 88 HG2 -0.02 -0.00 -0.05 -0.04 2.03 1.92 1luiA4 PRO 88 HG3 0.14 0.22 0.02 -0.04 2.03 2.37 1luiA4 PRO 88 HD2 -0.11 -0.17 -0.14 -0.04 3.68 3.21 1luiA4 PRO 88 HD3 0.01 0.15 0.02 -0.04 3.65 3.78 1luiA4 LEU 89 H -0.17 0.17 -0.28 -0.55 8.37 7.55 1luiA4 LEU 89 HA -0.21 0.14 0.51 -0.75 4.35 4.03 1luiA4 LEU 89 HB2 -0.33 0.01 0.00 -0.04 1.64 1.27 1luiA4 LEU 89 HB3 -0.15 0.09 0.07 -0.04 1.64 1.61 1luiA4 LEU 89 HG -0.09 -0.05 0.03 -0.04 1.64 1.49 1luiA4 LEU 89 HD13 -0.08 -0.05 0.11 -0.04 0.93 0.87 1luiA4 LEU 89 HD23 -0.03 0.04 0.00 -0.04 0.89 0.86 1luiA4 LEU 90 H -0.40 0.69 -0.04 -0.55 8.37 8.08 1luiA4 LEU 90 HA -1.99 0.07 0.23 -0.75 4.35 1.90 1luiA4 LEU 90 HB2 0.20 -0.07 -0.13 -0.04 1.64 1.59 1luiA4 LEU 90 HB3 -0.17 -0.02 0.04 -0.04 1.64 1.44 1luiA4 LEU 90 HG 0.31 0.05 -0.08 -0.04 1.64 1.88 1luiA4 LEU 90 HD13 0.41 -0.00 -0.37 -0.04 0.93 0.92 1luiA4 LEU 90 HD23 -0.15 -0.01 -0.27 -0.04 0.89 0.42 1luiA4 ILE 91 H -0.50 0.94 -0.29 -0.55 8.25 7.85 1luiA4 ILE 91 HA -0.73 0.04 0.51 -0.75 4.18 3.24 1luiA4 ILE 91 HB -0.83 0.03 0.05 -0.04 1.89 1.10 1luiA4 ILE 91 HG12 -0.96 0.54 -0.20 -0.04 1.49 0.83 1luiA4 ILE 91 HG13 -3.13 -0.12 -0.24 -0.04 1.21 -2.32 1luiA4 ILE 91 HG23 -1.61 -0.02 -0.12 -0.04 0.93 -0.86 1luiA4 ILE 91 HD13 -0.81 -0.01 -0.19 -0.04 0.88 -0.18 1luiA4 GLN 92 H -0.31 0.94 0.07 -0.55 8.47 8.63 1luiA4 GLN 92 HA -0.02 0.01 0.43 -0.75 4.36 4.02 1luiA4 GLN 92 HB2 -0.15 -0.08 0.37 -0.04 2.15 2.24 1luiA4 GLN 92 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.94 1luiA4 GLN 92 HG2 -0.00 -0.00 -0.14 -0.04 2.40 2.21 1luiA4 GLN 92 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.32 1luiA4 GLN 92 HE21 0.23 0.01 0.01 -0.04 6.97 7.18 1luiA4 GLN 92 HE22 0.10 0.00 0.01 -0.04 7.69 7.77 1luiA4 TYR 93 H -0.19 0.91 -0.18 -0.55 8.29 8.28 1luiA4 TYR 93 HA -0.13 0.05 0.54 -0.75 4.56 4.26 1luiA4 TYR 93 HB2 -0.15 -0.01 0.02 -0.04 3.06 2.88 1luiA4 TYR 93 HB3 -0.49 0.03 0.03 -0.04 2.98 2.51 1luiA4 TYR 93 HD2 -0.70 -0.05 -0.00 -0.04 7.15 6.36 1luiA4 TYR 93 HE2 -1.75 -0.10 -0.01 -0.04 6.85 4.95 1luiA4 HIS 94 H -0.53 0.19 -0.47 -0.55 8.41 7.06 1luiA4 HIS 94 HA -1.02 0.52 0.55 -0.75 4.63 3.93 1luiA4 HIS 94 HB2 -0.69 0.34 0.40 -0.04 3.26 3.28 1luiA4 HIS 94 HB3 -0.71 -0.18 0.04 -0.04 3.20 2.30 1luiA4 HIS 94 HD2 -0.38 -0.04 -0.09 -0.04 6.97 6.42 1luiA4 HIS 94 HE1 0.40 -0.04 -0.05 -0.04 7.75 8.01 1luiA4 GLN 95 H -0.31 0.51 -0.27 -0.55 8.47 7.86 1luiA4 GLN 95 HA -0.31 0.29 0.68 -0.75 4.36 4.26 1luiA4 GLN 95 HB2 -0.07 -0.03 0.17 -0.04 2.15 2.17 1luiA4 GLN 95 HB3 -0.20 0.02 -0.01 -0.04 2.02 1.79 1luiA4 GLN 95 HG2 -0.19 0.19 -0.03 -0.04 2.40 2.33 1luiA4 GLN 95 HG3 -0.50 -0.11 -0.05 -0.04 2.39 1.69 1luiA4 GLN 95 HE21 0.25 -0.10 -0.05 -0.04 6.97 7.03 1luiA4 GLN 95 HE22 0.13 0.10 -0.03 -0.04 7.69 7.85 1luiA4 TYR 96 H 0.02 0.43 0.08 -0.55 8.29 8.27 1luiA4 TYR 96 HA -0.08 0.21 0.78 -0.75 4.56 4.71 1luiA4 TYR 96 HB2 -0.07 0.10 0.15 -0.04 3.06 3.20 1luiA4 TYR 96 HB3 -0.05 -0.03 0.04 -0.04 2.98 2.90 1luiA4 TYR 96 HD2 -0.03 0.02 0.05 -0.04 7.15 7.15 1luiA4 TYR 96 HE2 0.02 -0.03 0.00 -0.04 6.85 6.79 1luiA4 ASN 97 H -0.12 0.09 -0.09 -0.55 8.53 7.87 1luiA4 ASN 97 HA -0.04 0.12 0.82 -0.75 4.76 4.91 1luiA4 ASN 97 HB2 0.00 -0.20 0.24 -0.04 2.88 2.88 1luiA4 ASN 97 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1luiA4 ASN 97 HD21 0.05 -0.04 -0.05 -0.04 7.03 6.94 1luiA4 ASN 97 HD22 0.04 -0.03 -0.04 -0.04 7.74 7.68 1luiA4 GLY 98 H -0.28 -0.03 -0.66 -0.55 8.43 6.91 1luiA4 GLY 98 HA2 -0.49 0.26 0.42 -0.51 4.01 3.69 1luiA4 GLY 98 HA3 -0.28 -0.07 0.26 -0.51 4.01 3.40 1luiA4 GLY 99 H -0.20 0.07 0.12 -0.55 8.43 7.86 1luiA4 GLY 99 HA2 0.30 0.14 0.38 -0.51 4.01 4.33 1luiA4 GLY 99 HA3 0.04 0.03 0.50 -0.51 4.01 4.07 1luiA4 GLY 100 H -0.22 -0.19 0.17 -0.55 8.43 7.65 1luiA4 GLY 100 HA2 -0.02 0.07 0.29 -0.51 4.01 3.85 1luiA4 GLY 100 HA3 0.05 0.24 0.83 -0.51 4.01 4.62 1luiA4 LEU 101 H -0.24 -0.25 0.16 -0.55 8.37 7.49 1luiA4 LEU 101 HA 0.11 0.31 0.70 -0.75 4.35 4.72 1luiA4 LEU 101 HB2 -0.57 -0.12 0.10 -0.04 1.64 1.01 1luiA4 LEU 101 HB3 -1.29 -0.04 0.17 -0.04 1.64 0.43 1luiA4 LEU 101 HG -0.35 0.11 -0.02 -0.04 1.64 1.33 1luiA4 LEU 101 HD13 -0.05 -0.01 -0.35 -0.04 0.93 0.49 1luiA4 LEU 101 HD23 -0.69 0.02 -0.06 -0.04 0.89 0.11 1luiA4 VAL 102 H -0.14 0.15 0.08 -0.55 8.24 7.77 1luiA4 VAL 102 HA 0.06 0.10 0.31 -0.75 4.13 3.84 1luiA4 VAL 102 HB 0.16 -0.03 0.08 -0.04 2.12 2.29 1luiA4 VAL 102 HG13 -0.05 0.01 -0.46 -0.04 0.97 0.43 1luiA4 VAL 102 HG23 0.06 0.00 0.02 -0.04 0.95 0.99 1luiA4 THR 103 H -0.18 -0.26 -0.64 -0.55 8.28 6.64 1luiA4 THR 103 HA -0.10 0.06 0.18 -0.75 4.39 3.77 1luiA4 THR 103 HB -0.07 0.31 0.45 -0.04 4.32 4.98 1luiA4 THR 103 HG23 -0.09 -0.00 -0.31 -0.04 1.22 0.77 1luiA4 ARG 104 H -0.27 -0.20 -0.03 -0.55 8.46 7.41 1luiA4 ARG 104 HA -0.52 -0.14 0.39 -0.75 4.34 3.32 1luiA4 ARG 104 HB2 -0.32 0.33 0.07 -0.04 1.90 1.94 1luiA4 ARG 104 HB3 -0.28 -0.26 0.03 -0.04 1.80 1.25 1luiA4 ARG 104 HG2 -0.16 -0.21 -0.74 -0.04 1.67 0.52 1luiA4 ARG 104 HG3 -0.18 0.27 0.02 -0.04 1.67 1.74 1luiA4 ARG 104 HD2 -0.18 0.08 -0.25 -0.04 3.22 2.83 1luiA4 ARG 104 HD3 -0.13 -0.10 -0.19 -0.04 3.22 2.76 1luiA4 LEU 105 H -0.50 0.41 0.11 -0.55 8.37 7.84 1luiA4 LEU 105 HA -0.32 -0.01 0.24 -0.75 4.35 3.51 1luiA4 LEU 105 HB2 -0.49 0.02 -0.92 -0.04 1.64 0.22 1luiA4 LEU 105 HB3 -0.61 -0.04 -0.04 -0.04 1.64 0.90 1luiA4 LEU 105 HG -0.87 -0.03 -0.04 -0.04 1.64 0.66 1luiA4 LEU 105 HD13 -3.02 -0.01 -0.11 -0.04 0.93 -2.25 1luiA4 LEU 105 HD23 -0.48 0.01 -0.09 -0.04 0.89 0.29 1luiA4 ARG 106 H -0.12 0.61 0.62 -0.55 8.46 9.02 1luiA4 ARG 106 HA -0.11 0.02 0.41 -0.75 4.34 3.91 1luiA4 ARG 106 HB2 -0.02 -0.19 0.34 -0.04 1.90 1.99 1luiA4 ARG 106 HB3 -0.02 0.00 0.14 -0.04 1.80 1.87 1luiA4 ARG 106 HG2 -0.12 0.07 0.17 -0.04 1.67 1.74 1luiA4 ARG 106 HG3 -0.09 -0.16 0.07 -0.04 1.67 1.44 1luiA4 ARG 106 HD2 -0.09 -0.09 0.01 -0.04 3.22 3.02 1luiA4 ARG 106 HD3 -0.08 -0.20 -0.16 -0.04 3.22 2.73 1luiA4 TYR 107 H 0.14 0.22 -0.32 -0.55 8.29 7.78 1luiA4 TYR 107 HA 0.08 0.12 0.45 -0.75 4.56 4.46 1luiA4 TYR 107 HB2 0.01 0.18 -0.16 -0.04 3.06 3.05 1luiA4 TYR 107 HB3 0.05 -0.15 -0.12 -0.04 2.98 2.72 1luiA4 TYR 107 HD2 0.07 -0.06 -0.04 -0.04 7.15 7.08 1luiA4 TYR 107 HE2 0.07 -0.07 0.01 -0.04 6.85 6.82 1luiA4 PRO 108 HA 0.23 0.11 0.37 -0.51 4.44 4.63 1luiA4 PRO 108 HB2 0.14 -0.13 -0.58 -0.04 2.28 1.67 1luiA4 PRO 108 HB3 1.02 -0.12 -0.06 -0.04 2.02 2.81 1luiA4 PRO 108 HG2 -0.12 0.05 0.01 -0.04 2.03 1.93 1luiA4 PRO 108 HG3 0.52 -0.03 -0.00 -0.04 2.03 2.48 1luiA4 PRO 108 HD2 -0.16 0.18 0.14 -0.04 3.68 3.80 1luiA4 PRO 108 HD3 0.19 0.15 -0.01 -0.04 3.65 3.94 1luiA4 VAL 109 H -0.02 0.87 0.70 -0.55 8.24 9.24 1luiA4 VAL 109 HA 0.06 0.08 0.93 -0.75 4.13 4.44 1luiA4 VAL 109 HB 0.07 -0.10 -0.08 -0.04 2.12 1.97 1luiA4 VAL 109 HG13 0.28 0.01 -0.04 -0.04 0.97 1.18 1luiA4 VAL 109 HG23 0.08 -0.01 -0.19 -0.04 0.95 0.79 1luiA4 CYS 110 H 0.03 0.11 0.04 -0.55 8.50 8.14 1luiA4 CYS 110 HA -0.04 0.13 0.79 -0.75 4.58 4.72 1luiA4 CYS 110 HB2 -0.05 -0.03 0.02 -0.04 2.97 2.87 1luiA4 CYS 110 HB3 -0.06 0.16 -0.14 -0.04 2.97 2.89 1luiA4 GLY 111 H -0.02 0.16 -0.13 -0.55 8.43 7.89 1luiA4 GLY 111 HA2 -0.02 -0.03 0.15 -0.51 4.01 3.61 1luiA4 GLY 111 HA3 -0.01 0.16 0.38 -0.51 4.01 4.03