============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 15 0.840 64.151 -9.437 -0.910 -99.200 -91.000 TYR 17 0.840 54.043 -7.712 4.115 -99.200 -91.000 TYR 33 0.840 53.871 -2.153 -3.379 -99.200 -91.000 PHE 34 1.000 50.362 5.834 -6.602 -99.200 -91.000 TRP 43 1.040 56.202 -2.934 10.122 -99.200 -91.000 TRP6 43 1.020 56.069 -4.887 8.743 -99.200 -91.000 TRP 44 1.040 55.786 3.581 6.077 -99.200 -91.000 TRP6 44 1.020 57.161 3.505 4.123 -99.200 -91.000 TYR 55 0.840 48.724 -2.341 8.447 -99.200 -91.000 TYR 60 0.840 60.298 -7.550 3.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA5 GLY 1 HA2 -0.00 0.03 0.16 -0.51 4.01 3.69 1awwA5 GLY 1 HA3 -0.00 -0.11 0.23 -0.51 4.01 3.61 1awwA5 SER 2 H -0.00 0.07 0.05 -0.55 8.46 8.02 1awwA5 SER 2 HA -0.00 0.26 0.81 -0.75 4.49 4.81 1awwA5 SER 2 HB2 -0.00 -0.02 -0.09 -0.04 3.95 3.80 1awwA5 SER 2 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 1awwA5 MET 3 H -0.00 0.20 -0.14 -0.55 8.47 7.98 1awwA5 MET 3 HA -0.01 0.02 0.29 -0.75 4.52 4.07 1awwA5 MET 3 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.27 1awwA5 MET 3 HB3 -0.00 0.03 -0.02 -0.04 2.03 2.00 1awwA5 MET 3 HG2 -0.00 -0.07 -0.69 -0.04 2.63 1.82 1awwA5 MET 3 HG3 -0.01 0.14 -0.01 -0.04 2.56 2.65 1awwA5 MET 3 HE3 -0.00 -0.00 -0.06 -0.04 2.10 1.99 1awwA5 SER 4 H -0.01 -0.01 -0.39 -0.55 8.46 7.50 1awwA5 SER 4 HA -0.01 0.20 0.58 -0.75 4.49 4.51 1awwA5 SER 4 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 1awwA5 SER 4 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.98 1awwA5 THR 5 H -0.02 0.33 -0.64 -0.55 8.28 7.40 1awwA5 THR 5 HA -0.04 0.14 0.70 -0.75 4.39 4.44 1awwA5 THR 5 HB -0.04 -0.03 -0.09 -0.04 4.32 4.12 1awwA5 THR 5 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.99 1awwA5 SER 6 H -0.04 0.21 -0.02 -0.55 8.46 8.06 1awwA5 SER 6 HA -0.03 0.09 0.46 -0.75 4.49 4.26 1awwA5 SER 6 HB2 -0.03 0.01 0.09 -0.04 3.95 3.97 1awwA5 SER 6 HB3 -0.04 0.02 0.20 -0.04 3.93 4.07 1awwA5 GLU 7 H -0.04 0.43 0.05 -0.55 8.60 8.50 1awwA5 GLU 7 HA -0.05 0.01 0.34 -0.75 4.29 3.83 1awwA5 GLU 7 HB2 -0.04 0.19 -0.08 -0.04 2.09 2.12 1awwA5 GLU 7 HB3 -0.05 -0.00 0.10 -0.04 1.99 1.99 1awwA5 GLU 7 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.25 1awwA5 GLU 7 HG3 -0.03 0.02 0.05 -0.04 2.34 2.33 1awwA5 LEU 8 H -0.08 0.15 -0.04 -0.55 8.37 7.85 1awwA5 LEU 8 HA -0.12 0.20 0.63 -0.75 4.35 4.30 1awwA5 LEU 8 HB2 -0.09 -0.07 -0.45 -0.04 1.64 0.99 1awwA5 LEU 8 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.46 1awwA5 LEU 8 HG -0.14 0.29 -0.02 -0.04 1.64 1.73 1awwA5 LEU 8 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1awwA5 LEU 8 HD23 -0.24 -0.02 0.02 -0.04 0.89 0.61 1awwA5 LYS 9 H -0.13 0.12 0.07 -0.55 8.42 7.92 1awwA5 LYS 9 HA -0.07 0.22 0.48 -0.75 4.32 4.21 1awwA5 LYS 9 HB2 -0.04 -0.04 -0.10 -0.04 1.87 1.64 1awwA5 LYS 9 HB3 -0.10 0.17 0.04 -0.04 1.79 1.86 1awwA5 LYS 9 HG2 0.13 -0.02 0.11 -0.04 1.46 1.64 1awwA5 LYS 9 HG3 0.10 -0.08 0.23 -0.04 1.46 1.67 1awwA5 LYS 9 HD2 0.13 0.20 0.10 -0.04 1.69 2.08 1awwA5 LYS 9 HD3 0.04 -0.05 0.08 -0.04 1.68 1.71 1awwA5 LYS 9 HE2 0.16 -0.02 0.03 -0.04 2.99 3.11 1awwA5 LYS 9 HE3 0.19 -0.02 0.01 -0.04 2.99 3.13 1awwA5 LYS 10 H -0.15 0.06 -0.28 -0.55 8.42 7.49 1awwA5 LYS 10 HA -0.41 0.36 0.68 -0.75 4.32 4.20 1awwA5 LYS 10 HB2 -0.31 0.18 -0.56 -0.04 1.87 1.14 1awwA5 LYS 10 HB3 -0.18 -0.11 -0.04 -0.04 1.79 1.42 1awwA5 LYS 10 HG2 -0.23 -0.09 -0.00 -0.04 1.46 1.10 1awwA5 LYS 10 HG3 -0.44 0.05 0.19 -0.04 1.46 1.22 1awwA5 LYS 10 HD2 -1.99 0.04 0.23 -0.04 1.69 -0.07 1awwA5 LYS 10 HD3 -0.52 0.04 0.07 -0.04 1.68 1.23 1awwA5 LYS 10 HE2 -0.12 -0.06 0.01 -0.04 2.99 2.77 1awwA5 LYS 10 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 1awwA5 VAL 11 H -0.02 0.53 0.24 -0.55 8.24 8.44 1awwA5 VAL 11 HA 0.05 0.07 0.76 -0.75 4.13 4.25 1awwA5 VAL 11 HB 0.27 0.13 0.05 -0.04 2.12 2.54 1awwA5 VAL 11 HG13 0.17 -0.04 -0.22 -0.04 0.97 0.84 1awwA5 VAL 11 HG23 0.35 -0.08 -0.29 -0.04 0.95 0.89 1awwA5 VAL 12 H 0.07 0.17 -0.60 -0.55 8.24 7.34 1awwA5 VAL 12 HA -0.08 0.10 0.75 -0.75 4.13 4.15 1awwA5 VAL 12 HB 0.01 0.15 -0.18 -0.04 2.12 2.06 1awwA5 VAL 12 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 1awwA5 VAL 12 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.73 1awwA5 ALA 13 H -0.02 0.38 0.11 -0.55 8.40 8.33 1awwA5 ALA 13 HA 0.22 0.12 0.84 -0.75 4.34 4.76 1awwA5 ALA 13 HB3 0.19 -0.05 -0.18 -0.04 1.41 1.33 1awwA5 LEU 14 H 0.15 0.57 0.27 -0.55 8.37 8.81 1awwA5 LEU 14 HA -0.10 0.03 0.71 -0.75 4.35 4.24 1awwA5 LEU 14 HB2 0.35 -0.03 0.40 -0.04 1.64 2.32 1awwA5 LEU 14 HB3 0.09 -0.09 0.10 -0.04 1.64 1.69 1awwA5 LEU 14 HG 0.06 0.01 -0.09 -0.04 1.64 1.58 1awwA5 LEU 14 HD13 0.05 -0.04 0.02 -0.04 0.93 0.92 1awwA5 LEU 14 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 1awwA5 TYR 15 H 0.45 0.09 0.17 -0.55 8.29 8.45 1awwA5 TYR 15 HA 0.07 0.14 0.78 -0.75 4.56 4.80 1awwA5 TYR 15 HB2 0.21 0.02 0.06 -0.04 3.06 3.31 1awwA5 TYR 15 HB3 0.08 -0.06 0.13 -0.04 2.98 3.09 1awwA5 TYR 15 HD2 0.18 -0.02 0.02 -0.04 7.15 7.30 1awwA5 TYR 15 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 1awwA5 ASP 16 H 0.16 0.08 0.04 -0.55 8.40 8.14 1awwA5 ASP 16 HA 0.07 0.02 0.23 -0.75 4.63 4.20 1awwA5 ASP 16 HB2 0.07 0.00 0.08 -0.04 2.71 2.82 1awwA5 ASP 16 HB3 0.04 -0.00 -0.02 -0.04 2.70 2.68 1awwA5 TYR 17 H 0.07 0.20 -0.23 -0.55 8.29 7.78 1awwA5 TYR 17 HA -0.11 0.07 0.46 -0.75 4.56 4.23 1awwA5 TYR 17 HB2 -0.39 0.15 -0.23 -0.04 3.06 2.55 1awwA5 TYR 17 HB3 -0.14 -0.08 -0.06 -0.04 2.98 2.66 1awwA5 TYR 17 HD2 -0.07 0.02 0.10 -0.04 7.15 7.16 1awwA5 TYR 17 HE2 0.20 -0.01 0.06 -0.04 6.85 7.06 1awwA5 MET 18 H -0.10 0.04 0.04 -0.55 8.47 7.90 1awwA5 MET 18 HA -0.09 0.02 0.39 -0.75 4.52 4.09 1awwA5 MET 18 HB2 -0.09 -0.06 0.12 -0.04 2.15 2.07 1awwA5 MET 18 HB3 -0.09 0.12 0.04 -0.04 2.03 2.06 1awwA5 MET 18 HG2 -0.03 0.03 0.07 -0.04 2.63 2.67 1awwA5 MET 18 HG3 -0.02 -0.08 0.05 -0.04 2.56 2.47 1awwA5 MET 18 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 1awwA5 PRO 19 HA -0.17 0.03 0.19 -0.51 4.44 3.98 1awwA5 PRO 19 HB2 -0.06 -0.05 -0.09 -0.04 2.28 2.04 1awwA5 PRO 19 HB3 -0.04 0.30 0.01 -0.04 2.02 2.26 1awwA5 PRO 19 HG2 -0.04 0.02 0.00 -0.04 2.03 1.98 1awwA5 PRO 19 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.00 1awwA5 PRO 19 HD2 -0.06 0.08 0.15 -0.04 3.68 3.80 1awwA5 PRO 19 HD3 -0.05 0.09 0.11 -0.04 3.65 3.76 1awwA5 MET 20 H -0.11 -0.12 0.10 -0.55 8.47 7.80 1awwA5 MET 20 HA -0.10 0.25 0.76 -0.75 4.52 4.68 1awwA5 MET 20 HB2 -0.14 -0.22 0.16 -0.04 2.15 1.91 1awwA5 MET 20 HB3 -0.11 0.05 0.04 -0.04 2.03 1.97 1awwA5 MET 20 HG2 -0.17 0.31 -0.27 -0.04 2.63 2.46 1awwA5 MET 20 HG3 -0.28 0.01 -0.33 -0.04 2.56 1.92 1awwA5 MET 20 HE3 -0.07 -0.00 -0.01 -0.04 2.10 1.98 1awwA5 ASN 21 H -0.11 0.04 0.15 -0.55 8.53 8.07 1awwA5 ASN 21 HA -0.06 0.28 0.81 -0.75 4.76 5.05 1awwA5 ASN 21 HB2 -0.12 -0.07 0.19 -0.04 2.88 2.84 1awwA5 ASN 21 HB3 -0.07 0.09 0.19 -0.04 2.79 2.95 1awwA5 ASN 21 HD21 -0.15 -0.04 0.03 -0.04 7.03 6.83 1awwA5 ASN 21 HD22 -0.10 0.06 -0.03 -0.04 7.74 7.62 1awwA5 ALA 22 H -0.04 0.23 -0.38 -0.55 8.40 7.67 1awwA5 ALA 22 HA -0.00 0.05 0.25 -0.75 4.34 3.88 1awwA5 ALA 22 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34 1awwA5 ASN 23 H -0.03 -0.32 -0.52 -0.55 8.53 7.12 1awwA5 ASN 23 HA 0.16 0.28 0.86 -0.75 4.76 5.30 1awwA5 ASN 23 HB2 -0.14 -0.15 0.03 -0.04 2.88 2.57 1awwA5 ASN 23 HB3 -0.29 -0.03 -0.08 -0.04 2.79 2.35 1awwA5 ASN 23 HD21 -0.08 0.03 0.00 -0.04 7.03 6.95 1awwA5 ASN 23 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1awwA5 ASP 24 H -0.05 -0.15 0.13 -0.55 8.40 7.78 1awwA5 ASP 24 HA 0.32 -0.04 0.49 -0.75 4.63 4.65 1awwA5 ASP 24 HB2 -0.13 -0.43 0.22 -0.04 2.71 2.33 1awwA5 ASP 24 HB3 -0.26 0.37 -0.02 -0.04 2.70 2.75 1awwA5 LEU 25 H 0.30 0.30 0.32 -0.55 8.37 8.75 1awwA5 LEU 25 HA 0.07 0.15 0.49 -0.75 4.35 4.31 1awwA5 LEU 25 HB2 0.10 -0.16 -0.19 -0.04 1.64 1.34 1awwA5 LEU 25 HB3 0.02 0.09 -0.15 -0.04 1.64 1.56 1awwA5 LEU 25 HG 0.01 -0.07 -0.22 -0.04 1.64 1.33 1awwA5 LEU 25 HD13 0.06 0.06 -0.21 -0.04 0.93 0.80 1awwA5 LEU 25 HD23 -0.11 0.04 -0.45 -0.04 0.89 0.33 1awwA5 GLN 26 H 0.04 0.11 0.02 -0.55 8.47 8.10 1awwA5 GLN 26 HA -0.00 0.09 0.46 -0.75 4.36 4.15 1awwA5 GLN 26 HB2 0.06 -0.08 0.21 -0.04 2.15 2.29 1awwA5 GLN 26 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 1awwA5 GLN 26 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42 1awwA5 GLN 26 HG3 0.01 0.00 0.03 -0.04 2.39 2.40 1awwA5 GLN 26 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1awwA5 GLN 26 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1awwA5 LEU 27 H 0.09 0.64 0.10 -0.55 8.37 8.65 1awwA5 LEU 27 HA 0.17 0.04 0.29 -0.75 4.35 4.10 1awwA5 LEU 27 HB2 0.21 0.17 0.08 -0.04 1.64 2.06 1awwA5 LEU 27 HB3 0.13 0.03 0.05 -0.04 1.64 1.82 1awwA5 LEU 27 HG -1.11 -0.05 -0.24 -0.04 1.64 0.20 1awwA5 LEU 27 HD13 -0.02 0.07 -0.04 -0.04 0.93 0.90 1awwA5 LEU 27 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1awwA5 ARG 28 H 0.34 0.26 0.02 -0.55 8.46 8.53 1awwA5 ARG 28 HA 0.09 -0.04 0.33 -0.75 4.34 3.97 1awwA5 ARG 28 HB2 0.15 -0.03 -0.48 -0.04 1.90 1.51 1awwA5 ARG 28 HB3 0.07 -0.04 -0.03 -0.04 1.80 1.76 1awwA5 ARG 28 HG2 0.07 0.14 0.23 -0.04 1.67 2.07 1awwA5 ARG 28 HG3 0.07 0.00 -0.08 -0.04 1.67 1.63 1awwA5 ARG 28 HD2 0.04 -0.16 0.09 -0.04 3.22 3.15 1awwA5 ARG 28 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 1awwA5 LYS 29 H 0.04 0.15 -0.00 -0.55 8.42 8.05 1awwA5 LYS 29 HA -0.01 0.36 0.49 -0.75 4.32 4.40 1awwA5 LYS 29 HB2 -0.01 -0.15 -0.07 -0.04 1.87 1.60 1awwA5 LYS 29 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.82 1awwA5 LYS 29 HG2 -0.11 0.07 -0.05 -0.04 1.46 1.33 1awwA5 LYS 29 HG3 -0.22 0.11 0.18 -0.04 1.46 1.49 1awwA5 LYS 29 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 1awwA5 LYS 29 HD3 -0.03 -0.08 0.03 -0.04 1.68 1.56 1awwA5 LYS 29 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1awwA5 LYS 29 HE3 -0.05 0.02 -0.09 -0.04 2.99 2.83 1awwA5 GLY 30 H -0.03 0.80 0.18 -0.55 8.43 8.84 1awwA5 GLY 30 HA2 -0.04 0.03 0.41 -0.51 4.01 3.90 1awwA5 GLY 30 HA3 -0.04 0.09 0.68 -0.51 4.01 4.24 1awwA5 ASP 31 H -0.02 -0.01 -0.78 -0.55 8.40 7.03 1awwA5 ASP 31 HA -0.10 0.08 0.40 -0.75 4.63 4.25 1awwA5 ASP 31 HB2 -0.00 -0.09 -0.21 -0.04 2.71 2.36 1awwA5 ASP 31 HB3 -0.19 0.06 -0.06 -0.04 2.70 2.47 1awwA5 GLU 32 H -0.31 0.16 0.18 -0.55 8.60 8.08 1awwA5 GLU 32 HA -0.50 0.12 0.85 -0.75 4.29 4.01 1awwA5 GLU 32 HB2 -0.11 -0.04 0.05 -0.04 2.09 1.95 1awwA5 GLU 32 HB3 -0.12 0.13 0.10 -0.04 1.99 2.07 1awwA5 GLU 32 HG2 -0.07 -0.19 -0.05 -0.04 2.34 1.98 1awwA5 GLU 32 HG3 -0.13 0.19 -0.65 -0.04 2.34 1.71 1awwA5 TYR 33 H -0.03 0.67 0.25 -0.55 8.29 8.63 1awwA5 TYR 33 HA 0.23 0.14 0.83 -0.75 4.56 5.00 1awwA5 TYR 33 HB2 0.15 -0.07 -0.22 -0.04 3.06 2.89 1awwA5 TYR 33 HB3 0.17 0.21 -0.11 -0.04 2.98 3.20 1awwA5 TYR 33 HD2 0.11 -0.03 -0.28 -0.04 7.15 6.91 1awwA5 TYR 33 HE2 0.07 0.09 -0.30 -0.04 6.85 6.66 1awwA5 PHE 34 H 0.47 0.78 0.26 -0.55 8.34 9.30 1awwA5 PHE 34 HA 0.07 0.19 0.62 -0.75 4.62 4.75 1awwA5 PHE 34 HB2 0.08 0.06 0.11 -0.04 3.15 3.36 1awwA5 PHE 34 HB3 0.05 0.02 -0.03 -0.04 3.06 3.06 1awwA5 PHE 34 HD2 0.04 -0.11 -0.29 -0.04 7.28 6.88 1awwA5 PHE 34 HE2 0.01 -0.05 -0.03 -0.04 7.38 7.27 1awwA5 PHE 34 HZ 0.01 -0.04 0.00 -0.04 7.32 7.25 1awwA5 ILE 35 H -0.03 0.00 -0.13 -0.55 8.25 7.55 1awwA5 ILE 35 HA 0.10 0.07 0.58 -0.75 4.18 4.17 1awwA5 ILE 35 HB -0.12 -0.20 0.12 -0.04 1.89 1.64 1awwA5 ILE 35 HG12 0.04 -0.06 -0.30 -0.04 1.49 1.13 1awwA5 ILE 35 HG13 -0.14 0.14 -0.14 -0.04 1.21 1.03 1awwA5 ILE 35 HG23 -0.34 0.01 -0.14 -0.04 0.93 0.42 1awwA5 ILE 35 HD13 0.38 0.02 -0.21 -0.04 0.88 1.02 1awwA5 LEU 36 H 0.00 -0.00 0.11 -0.55 8.37 7.93 1awwA5 LEU 36 HA 0.01 0.20 0.91 -0.75 4.35 4.71 1awwA5 LEU 36 HB2 0.03 0.27 0.24 -0.04 1.64 2.14 1awwA5 LEU 36 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 1awwA5 LEU 36 HG 0.04 0.00 0.04 -0.04 1.64 1.68 1awwA5 LEU 36 HD13 0.09 0.04 -0.31 -0.04 0.93 0.71 1awwA5 LEU 36 HD23 0.03 0.02 0.00 -0.04 0.89 0.89 1awwA5 GLU 37 H -0.07 -0.06 0.10 -0.55 8.60 8.02 1awwA5 GLU 37 HA -0.15 0.03 0.42 -0.75 4.29 3.83 1awwA5 GLU 37 HB2 -0.03 -0.03 -0.55 -0.04 2.09 1.44 1awwA5 GLU 37 HB3 -0.03 0.02 -0.10 -0.04 1.99 1.83 1awwA5 GLU 37 HG2 -0.06 -0.04 0.10 -0.04 2.34 2.30 1awwA5 GLU 37 HG3 -0.06 0.21 0.30 -0.04 2.34 2.75 1awwA5 GLU 38 H -0.28 0.16 0.14 -0.55 8.60 8.08 1awwA5 GLU 38 HA -0.20 0.06 0.59 -0.75 4.29 3.99 1awwA5 GLU 38 HB2 -0.04 0.09 0.04 -0.04 2.09 2.14 1awwA5 GLU 38 HB3 -0.91 0.02 0.09 -0.04 1.99 1.15 1awwA5 GLU 38 HG2 -0.13 -0.04 0.24 -0.04 2.34 2.37 1awwA5 GLU 38 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.25 1awwA5 SER 39 H 0.35 0.31 0.18 -0.55 8.46 8.76 1awwA5 SER 39 HA 0.09 0.13 0.51 -0.75 4.49 4.46 1awwA5 SER 39 HB2 0.24 0.17 0.23 -0.04 3.95 4.56 1awwA5 SER 39 HB3 0.16 -0.00 0.22 -0.04 3.93 4.26 1awwA5 ASN 40 H 0.08 0.35 -0.59 -0.55 8.53 7.84 1awwA5 ASN 40 HA 0.08 -0.01 0.25 -0.75 4.76 4.33 1awwA5 ASN 40 HB2 0.06 -0.04 -0.28 -0.04 2.88 2.58 1awwA5 ASN 40 HB3 0.08 0.14 0.13 -0.04 2.79 3.10 1awwA5 ASN 40 HD21 0.05 0.02 0.08 -0.04 7.03 7.14 1awwA5 ASN 40 HD22 0.04 -0.02 0.05 -0.04 7.74 7.76 1awwA5 LEU 41 H 0.26 0.05 -0.46 -0.55 8.37 7.67 1awwA5 LEU 41 HA 0.15 0.11 0.44 -0.75 4.35 4.29 1awwA5 LEU 41 HB2 0.23 -0.10 0.09 -0.04 1.64 1.81 1awwA5 LEU 41 HB3 0.15 0.23 -0.12 -0.04 1.64 1.86 1awwA5 LEU 41 HG 0.25 -0.18 -0.32 -0.04 1.64 1.35 1awwA5 LEU 41 HD13 0.36 -0.03 -0.10 -0.04 0.93 1.12 1awwA5 LEU 41 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.97 1awwA5 PRO 42 HA -0.22 0.10 0.40 -0.51 4.44 4.21 1awwA5 PRO 42 HB2 -0.84 -0.05 0.06 -0.04 2.28 1.41 1awwA5 PRO 42 HB3 -0.38 0.04 0.14 -0.04 2.02 1.79 1awwA5 PRO 42 HG2 -0.04 0.05 0.11 -0.04 2.03 2.11 1awwA5 PRO 42 HG3 -0.09 0.09 0.10 -0.04 2.03 2.10 1awwA5 PRO 42 HD2 0.15 0.16 0.23 -0.04 3.68 4.18 1awwA5 PRO 42 HD3 0.06 0.18 0.16 -0.04 3.65 4.01 1awwA5 TRP 43 H 0.11 0.11 -0.21 -0.55 7.97 7.45 1awwA5 TRP 43 HA -0.33 0.03 0.40 -0.75 4.62 3.97 1awwA5 TRP 43 HB2 0.07 0.04 0.10 -0.04 3.23 3.40 1awwA5 TRP 43 HB3 0.16 0.04 -0.01 -0.04 3.23 3.38 1awwA5 TRP 43 HD1 -0.02 0.02 0.05 -0.04 7.22 7.23 1awwA5 TRP 43 HE1 -0.04 0.04 0.02 -0.04 10.20 10.18 1awwA5 TRP 43 HE3 -0.01 -0.01 -0.14 -0.04 7.59 7.39 1awwA5 TRP 43 HZ2 -0.02 0.03 -0.00 -0.04 7.44 7.41 1awwA5 TRP 43 HZ3 -0.27 0.07 -0.02 -0.04 7.13 6.86 1awwA5 TRP 43 HH2 0.04 0.05 -0.00 -0.04 7.19 7.23 1awwA5 TRP 44 H -0.07 0.23 0.26 -0.55 7.97 7.84 1awwA5 TRP 44 HA 0.04 0.15 0.90 -0.75 4.62 4.96 1awwA5 TRP 44 HB2 0.00 -0.01 0.09 -0.04 3.23 3.26 1awwA5 TRP 44 HB3 -0.00 -0.13 0.09 -0.04 3.23 3.14 1awwA5 TRP 44 HD1 0.04 -0.03 -0.27 -0.04 7.22 6.92 1awwA5 TRP 44 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.12 1awwA5 TRP 44 HE3 -0.01 -0.10 -0.07 -0.04 7.59 7.37 1awwA5 TRP 44 HZ2 -0.05 -0.02 0.00 -0.04 7.44 7.33 1awwA5 TRP 44 HZ3 -0.00 0.02 -0.13 -0.04 7.13 6.98 1awwA5 TRP 44 HH2 -0.04 0.09 -0.05 -0.04 7.19 7.15 1awwA5 ARG 45 H 0.20 0.15 0.09 -0.55 8.46 8.34 1awwA5 ARG 45 HA -0.16 0.47 0.98 -0.75 4.34 4.88 1awwA5 ARG 45 HB2 -0.07 -0.01 -0.03 -0.04 1.90 1.74 1awwA5 ARG 45 HB3 -0.02 -0.05 0.27 -0.04 1.80 1.96 1awwA5 ARG 45 HG2 -0.10 -0.01 0.00 -0.04 1.67 1.53 1awwA5 ARG 45 HG3 -0.39 0.04 -0.03 -0.04 1.67 1.25 1awwA5 ARG 45 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 1awwA5 ARG 45 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 1awwA5 ALA 46 H 0.11 0.18 -0.00 -0.55 8.40 8.14 1awwA5 ALA 46 HA 0.12 0.13 0.92 -0.75 4.34 4.75 1awwA5 ALA 46 HB3 0.22 -0.05 -0.10 -0.04 1.41 1.43 1awwA5 ARG 47 H 0.19 0.50 0.29 -0.55 8.46 8.89 1awwA5 ARG 47 HA 0.09 0.38 0.94 -0.75 4.34 4.99 1awwA5 ARG 47 HB2 0.10 -0.01 0.02 -0.04 1.90 1.97 1awwA5 ARG 47 HB3 0.05 -0.06 -0.18 -0.04 1.80 1.57 1awwA5 ARG 47 HG2 0.04 -0.02 -0.64 -0.04 1.67 1.01 1awwA5 ARG 47 HG3 0.06 -0.07 -0.50 -0.04 1.67 1.12 1awwA5 ARG 47 HD2 0.05 0.02 -0.12 -0.04 3.22 3.13 1awwA5 ARG 47 HD3 0.05 0.01 -0.11 -0.04 3.22 3.13 1awwA5 ASP 48 H 0.11 0.31 0.15 -0.55 8.40 8.42 1awwA5 ASP 48 HA 0.44 0.21 0.70 -0.75 4.63 5.22 1awwA5 ASP 48 HB2 0.26 -0.02 0.18 -0.04 2.71 3.09 1awwA5 ASP 48 HB3 0.22 0.09 -0.05 -0.04 2.70 2.92 1awwA5 LYS 49 H 0.13 0.21 0.17 -0.55 8.42 8.38 1awwA5 LYS 49 HA -0.01 0.16 0.49 -0.75 4.32 4.20 1awwA5 LYS 49 HB2 0.05 -0.02 0.17 -0.04 1.87 2.03 1awwA5 LYS 49 HB3 0.02 0.04 0.04 -0.04 1.79 1.84 1awwA5 LYS 49 HG2 0.01 0.02 0.06 -0.04 1.46 1.52 1awwA5 LYS 49 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1awwA5 LYS 49 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 1awwA5 LYS 49 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1awwA5 LYS 49 HE2 -0.05 0.12 0.13 -0.04 2.99 3.14 1awwA5 LYS 49 HE3 0.05 -0.11 0.13 -0.04 2.99 3.03 1awwA5 ASN 50 H 0.05 0.01 -0.25 -0.55 8.53 7.79 1awwA5 ASN 50 HA 0.01 0.19 0.53 -0.75 4.76 4.74 1awwA5 ASN 50 HB2 0.04 -0.07 0.03 -0.04 2.88 2.84 1awwA5 ASN 50 HB3 0.02 0.07 0.12 -0.04 2.79 2.95 1awwA5 ASN 50 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 1awwA5 ASN 50 HD22 0.04 0.03 0.00 -0.04 7.74 7.78 1awwA5 GLY 51 H -0.01 0.25 -0.70 -0.55 8.43 7.42 1awwA5 GLY 51 HA2 -0.04 0.05 0.19 -0.51 4.01 3.70 1awwA5 GLY 51 HA3 -0.02 0.08 0.33 -0.51 4.01 3.88 1awwA5 GLN 52 H 0.03 -0.11 -0.40 -0.55 8.47 7.45 1awwA5 GLN 52 HA 0.02 0.20 0.81 -0.75 4.36 4.64 1awwA5 GLN 52 HB2 0.04 -0.19 -0.01 -0.04 2.15 1.95 1awwA5 GLN 52 HB3 0.04 0.09 -0.08 -0.04 2.02 2.03 1awwA5 GLN 52 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 1awwA5 GLN 52 HG3 0.02 0.18 -0.26 -0.04 2.39 2.29 1awwA5 GLN 52 HE21 0.01 0.08 -0.02 -0.04 6.97 7.01 1awwA5 GLN 52 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.63 1awwA5 GLU 53 H 0.03 0.16 0.11 -0.55 8.60 8.36 1awwA5 GLU 53 HA 0.05 0.10 0.39 -0.75 4.29 4.08 1awwA5 GLU 53 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 1awwA5 GLU 53 HB3 0.02 0.04 -0.06 -0.04 1.99 1.94 1awwA5 GLU 53 HG2 0.03 0.02 -0.13 -0.04 2.34 2.22 1awwA5 GLU 53 HG3 0.03 -0.05 -0.12 -0.04 2.34 2.16 1awwA5 GLY 54 H 0.04 0.44 0.16 -0.55 8.43 8.51 1awwA5 GLY 54 HA2 0.16 0.27 0.43 -0.51 4.01 4.35 1awwA5 GLY 54 HA3 0.13 -0.06 0.19 -0.51 4.01 3.76 1awwA5 TYR 55 H 0.47 0.01 0.25 -0.55 8.29 8.47 1awwA5 TYR 55 HA 0.18 0.50 0.95 -0.75 4.56 5.44 1awwA5 TYR 55 HB2 0.26 -0.15 0.15 -0.04 3.06 3.28 1awwA5 TYR 55 HB3 0.36 -0.02 0.00 -0.04 2.98 3.28 1awwA5 TYR 55 HD2 0.13 0.03 -0.29 -0.04 7.15 6.99 1awwA5 TYR 55 HE2 0.05 0.03 -0.09 -0.04 6.85 6.80 1awwA5 ILE 56 H 0.15 0.22 0.12 -0.55 8.25 8.19 1awwA5 ILE 56 HA -0.13 0.26 0.81 -0.75 4.18 4.37 1awwA5 ILE 56 HB 0.17 -0.15 0.03 -0.04 1.89 1.89 1awwA5 ILE 56 HG12 -0.01 -0.03 -0.27 -0.04 1.49 1.14 1awwA5 ILE 56 HG13 -0.29 0.10 -0.22 -0.04 1.21 0.76 1awwA5 ILE 56 HG23 -0.05 0.02 -0.22 -0.04 0.93 0.64 1awwA5 ILE 56 HD13 0.04 0.05 -0.57 -0.04 0.88 0.36 1awwA5 PRO 57 HA -1.46 0.01 0.29 -0.51 4.44 2.77 1awwA5 PRO 57 HB2 -0.60 -0.16 0.11 -0.04 2.28 1.58 1awwA5 PRO 57 HB3 -2.18 0.06 0.08 -0.04 2.02 -0.06 1awwA5 PRO 57 HG2 -0.62 0.06 0.08 -0.04 2.03 1.51 1awwA5 PRO 57 HG3 -0.96 0.08 0.05 -0.04 2.03 1.16 1awwA5 PRO 57 HD2 -0.49 0.15 0.16 -0.04 3.68 3.46 1awwA5 PRO 57 HD3 -0.42 0.22 -0.02 -0.04 3.65 3.38 1awwA5 SER 58 H -1.25 0.39 0.15 -0.55 8.46 7.20 1awwA5 SER 58 HA -1.18 0.08 0.35 -0.75 4.49 2.99 1awwA5 SER 58 HB2 -1.25 0.24 0.34 -0.04 3.95 3.23 1awwA5 SER 58 HB3 -0.48 -0.16 0.17 -0.04 3.93 3.42 1awwA5 ASN 59 H -0.62 -0.06 -0.32 -0.55 8.53 6.98 1awwA5 ASN 59 HA -0.24 0.10 0.40 -0.75 4.76 4.26 1awwA5 ASN 59 HB2 -0.37 0.05 0.03 -0.04 2.88 2.54 1awwA5 ASN 59 HB3 -0.38 -0.05 0.08 -0.04 2.79 2.40 1awwA5 ASN 59 HD21 -1.39 -0.01 -0.06 -0.04 7.03 5.53 1awwA5 ASN 59 HD22 -1.09 0.08 -0.41 -0.04 7.74 6.28 1awwA5 TYR 60 H -0.37 0.03 -0.29 -0.55 8.29 7.12 1awwA5 TYR 60 HA -0.03 0.01 0.54 -0.75 4.56 4.33 1awwA5 TYR 60 HB2 -0.41 0.05 0.16 -0.04 3.06 2.82 1awwA5 TYR 60 HB3 -0.13 -0.01 0.01 -0.04 2.98 2.81 1awwA5 TYR 60 HD2 -0.15 -0.13 0.08 -0.04 7.15 6.90 1awwA5 TYR 60 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.69 1awwA5 VAL 61 H -0.17 0.39 -0.11 -0.55 8.24 7.81 1awwA5 VAL 61 HA 0.11 0.10 0.80 -0.75 4.13 4.39 1awwA5 VAL 61 HB 0.21 0.04 0.04 -0.04 2.12 2.38 1awwA5 VAL 61 HG13 0.10 -0.07 -0.16 -0.04 0.97 0.80 1awwA5 VAL 61 HG23 -0.17 0.00 -0.25 -0.04 0.95 0.49 1awwA5 THR 62 H 0.11 0.21 0.02 -0.55 8.28 8.07 1awwA5 THR 62 HA 0.10 0.21 0.68 -0.75 4.39 4.63 1awwA5 THR 62 HB 0.03 0.13 -0.27 -0.04 4.32 4.17 1awwA5 THR 62 HG23 0.03 0.02 -0.08 -0.04 1.22 1.14 1awwA5 GLU 63 H 0.03 0.16 0.15 -0.55 8.60 8.40 1awwA5 GLU 63 HA 0.02 0.16 0.73 -0.75 4.29 4.44 1awwA5 GLU 63 HB2 0.00 -0.04 0.16 -0.04 2.09 2.17 1awwA5 GLU 63 HB3 -0.01 0.13 -0.02 -0.04 1.99 2.05 1awwA5 GLU 63 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 1awwA5 GLU 63 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.23 1awwA5 ALA 64 H -0.04 0.32 -0.21 -0.55 8.40 7.93 1awwA5 ALA 64 HA -0.05 -0.01 -0.18 -0.75 4.34 3.35 1awwA5 ALA 64 HB3 -0.11 -0.03 -0.11 -0.04 1.41 1.13 1awwA5 GLU 65 H -0.05 0.00 0.03 -0.55 8.60 8.03 1awwA5 GLU 65 HA -0.03 -0.03 0.32 -0.75 4.29 3.80 1awwA5 GLU 65 HB2 -0.03 0.22 -0.39 -0.04 2.09 1.85 1awwA5 GLU 65 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.01 1awwA5 GLU 65 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 1awwA5 GLU 65 HG3 -0.04 -0.07 -0.22 -0.04 2.34 1.97 1awwA5 ASP 66 H -0.02 0.07 0.16 -0.55 8.40 8.06 1awwA5 ASP 66 HA -0.02 0.24 0.84 -0.75 4.63 4.94 1awwA5 ASP 66 HB2 -0.02 -0.03 -0.01 -0.04 2.71 2.61 1awwA5 ASP 66 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.61 1awwA5 SER 67 H -0.01 0.23 0.05 -0.55 8.46 8.18 1awwA5 SER 67 HA -0.01 0.12 0.33 -0.75 4.49 4.18 1awwA5 SER 67 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.91 1awwA5 SER 67 HB3 -0.01 0.19 -0.38 -0.04 3.93 3.69