============================================================================= 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 64.128 -9.266 -0.206 -99.200 -91.000 TYR 17 0.840 53.590 -8.020 4.057 -99.200 -91.000 TYR 33 0.840 53.758 -2.528 -3.226 -99.200 -91.000 PHE 34 1.000 50.071 5.248 -6.652 -99.200 -91.000 TRP 43 1.040 55.570 -3.379 10.059 -99.200 -91.000 TRP6 43 1.020 55.405 -5.278 8.608 -99.200 -91.000 TRP 44 1.040 55.765 3.426 5.992 -99.200 -91.000 TRP6 44 1.020 57.133 3.337 4.032 -99.200 -91.000 TYR 55 0.840 49.085 -1.950 8.672 -99.200 -91.000 TYR 60 0.840 59.604 -7.463 3.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awxA1 GLY 1 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 1awxA1 GLY 1 HA3 -0.00 -0.08 0.19 -0.51 4.01 3.61 1awxA1 SER 2 H -0.00 0.13 0.10 -0.55 8.46 8.14 1awxA1 SER 2 HA -0.00 0.18 0.82 -0.75 4.49 4.73 1awxA1 SER 2 HB2 -0.00 -0.09 0.11 -0.04 3.95 3.92 1awxA1 SER 2 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.83 1awxA1 MET 3 H -0.00 0.10 0.10 -0.55 8.47 8.12 1awxA1 MET 3 HA -0.00 -0.03 0.42 -0.75 4.52 4.15 1awxA1 MET 3 HB2 -0.00 0.10 -0.47 -0.04 2.15 1.74 1awxA1 MET 3 HB3 -0.00 -0.05 0.15 -0.04 2.03 2.08 1awxA1 MET 3 HG2 -0.00 -0.01 0.07 -0.04 2.63 2.65 1awxA1 MET 3 HG3 -0.00 -0.01 -0.01 -0.04 2.56 2.50 1awxA1 MET 3 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.01 1awxA1 SER 4 H -0.00 0.10 0.06 -0.55 8.46 8.08 1awxA1 SER 4 HA -0.01 0.16 0.27 -0.75 4.49 4.15 1awxA1 SER 4 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1awxA1 SER 4 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.88 1awxA1 THR 5 H -0.00 -0.06 -0.35 -0.55 8.28 7.33 1awxA1 THR 5 HA 0.01 0.12 0.29 -0.75 4.39 4.05 1awxA1 THR 5 HB 0.01 0.05 0.00 -0.04 4.32 4.34 1awxA1 THR 5 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1awxA1 SER 6 H -0.01 0.26 -0.61 -0.55 8.46 7.56 1awxA1 SER 6 HA -0.01 -0.03 0.37 -0.75 4.49 4.07 1awxA1 SER 6 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.96 1awxA1 SER 6 HB3 -0.01 0.19 0.20 -0.04 3.93 4.27 1awxA1 GLU 7 H -0.02 0.17 -0.07 -0.55 8.60 8.13 1awxA1 GLU 7 HA -0.04 0.08 0.65 -0.75 4.29 4.23 1awxA1 GLU 7 HB2 -0.03 0.02 0.15 -0.04 2.09 2.19 1awxA1 GLU 7 HB3 -0.05 -0.01 0.19 -0.04 1.99 2.08 1awxA1 GLU 7 HG2 -0.02 -0.03 -0.12 -0.04 2.34 2.12 1awxA1 GLU 7 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.28 1awxA1 LEU 8 H -0.04 0.44 -0.35 -0.55 8.37 7.88 1awxA1 LEU 8 HA -0.08 0.01 0.56 -0.75 4.35 4.09 1awxA1 LEU 8 HB2 -0.04 0.15 -0.37 -0.04 1.64 1.34 1awxA1 LEU 8 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.46 1awxA1 LEU 8 HG -0.02 0.08 -0.08 -0.04 1.64 1.57 1awxA1 LEU 8 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.65 1awxA1 LEU 8 HD23 0.02 -0.08 -0.10 -0.04 0.89 0.70 1awxA1 LYS 9 H -0.09 0.14 0.13 -0.55 8.42 8.04 1awxA1 LYS 9 HA -0.06 0.20 0.90 -0.75 4.32 4.61 1awxA1 LYS 9 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.81 1awxA1 LYS 9 HB3 -0.08 -0.06 0.23 -0.04 1.79 1.85 1awxA1 LYS 9 HG2 -0.05 -0.08 0.12 -0.04 1.46 1.41 1awxA1 LYS 9 HG3 -0.04 0.23 -0.05 -0.04 1.46 1.55 1awxA1 LYS 9 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 1awxA1 LYS 9 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.58 1awxA1 LYS 9 HE2 -0.03 -0.06 0.03 -0.04 2.99 2.89 1awxA1 LYS 9 HE3 -0.03 0.04 0.04 -0.04 2.99 3.00 1awxA1 LYS 10 H -0.15 0.06 0.22 -0.55 8.42 8.00 1awxA1 LYS 10 HA -0.21 -0.01 0.92 -0.75 4.32 4.27 1awxA1 LYS 10 HB2 -0.31 -0.10 0.19 -0.04 1.87 1.61 1awxA1 LYS 10 HB3 -0.40 0.13 0.31 -0.04 1.79 1.80 1awxA1 LYS 10 HG2 -1.94 0.04 0.04 -0.04 1.46 -0.44 1awxA1 LYS 10 HG3 -1.11 -0.06 0.11 -0.04 1.46 0.36 1awxA1 LYS 10 HD2 -0.36 0.04 -0.03 -0.04 1.69 1.30 1awxA1 LYS 10 HD3 -0.27 -0.14 0.04 -0.04 1.68 1.27 1awxA1 LYS 10 HE2 -0.23 -0.05 0.03 -0.04 2.99 2.70 1awxA1 LYS 10 HE3 -0.39 0.03 -0.01 -0.04 2.99 2.58 1awxA1 VAL 11 H -0.08 0.50 0.29 -0.55 8.24 8.40 1awxA1 VAL 11 HA 0.02 -0.02 0.71 -0.75 4.13 4.10 1awxA1 VAL 11 HB 0.25 0.07 0.06 -0.04 2.12 2.45 1awxA1 VAL 11 HG13 0.19 -0.01 -0.21 -0.04 0.97 0.89 1awxA1 VAL 11 HG23 0.34 -0.07 -0.21 -0.04 0.95 0.97 1awxA1 VAL 12 H 0.03 0.05 -0.67 -0.55 8.24 7.11 1awxA1 VAL 12 HA -0.15 0.15 0.70 -0.75 4.13 4.08 1awxA1 VAL 12 HB -0.02 0.03 -0.18 -0.04 2.12 1.90 1awxA1 VAL 12 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.68 1awxA1 VAL 12 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.76 1awxA1 ALA 13 H -0.08 0.35 0.13 -0.55 8.40 8.25 1awxA1 ALA 13 HA 0.22 0.12 0.86 -0.75 4.34 4.80 1awxA1 ALA 13 HB3 0.13 -0.07 -0.15 -0.04 1.41 1.27 1awxA1 LEU 14 H 0.07 0.59 0.28 -0.55 8.37 8.76 1awxA1 LEU 14 HA -0.22 0.03 0.75 -0.75 4.35 4.15 1awxA1 LEU 14 HB2 -0.21 -0.00 0.39 -0.04 1.64 1.78 1awxA1 LEU 14 HB3 -0.70 -0.10 0.10 -0.04 1.64 0.90 1awxA1 LEU 14 HG -0.08 -0.09 -0.15 -0.04 1.64 1.28 1awxA1 LEU 14 HD13 -0.10 -0.04 -0.14 -0.04 0.93 0.61 1awxA1 LEU 14 HD23 -0.17 -0.04 -0.05 -0.04 0.89 0.59 1awxA1 TYR 15 H 0.02 0.10 0.20 -0.55 8.29 8.06 1awxA1 TYR 15 HA 0.07 0.12 0.73 -0.75 4.56 4.72 1awxA1 TYR 15 HB2 0.01 0.01 0.06 -0.04 3.06 3.09 1awxA1 TYR 15 HB3 0.11 -0.02 0.11 -0.04 2.98 3.14 1awxA1 TYR 15 HD2 -0.30 0.00 0.02 -0.04 7.15 6.83 1awxA1 TYR 15 HE2 -0.13 0.01 -0.03 -0.04 6.85 6.67 1awxA1 ASP 16 H 0.30 0.06 0.05 -0.55 8.40 8.26 1awxA1 ASP 16 HA 0.21 0.02 0.25 -0.75 4.63 4.36 1awxA1 ASP 16 HB2 0.17 -0.01 0.07 -0.04 2.71 2.90 1awxA1 ASP 16 HB3 0.14 0.01 -0.06 -0.04 2.70 2.75 1awxA1 TYR 17 H 0.16 0.25 -0.30 -0.55 8.29 7.85 1awxA1 TYR 17 HA 0.01 0.04 0.46 -0.75 4.56 4.32 1awxA1 TYR 17 HB2 -0.24 0.14 -0.13 -0.04 3.06 2.79 1awxA1 TYR 17 HB3 -0.06 -0.06 -0.13 -0.04 2.98 2.69 1awxA1 TYR 17 HD2 -0.09 -0.01 0.00 -0.04 7.15 7.01 1awxA1 TYR 17 HE2 0.08 0.01 -0.05 -0.04 6.85 6.85 1awxA1 MET 18 H 0.05 0.07 0.04 -0.55 8.47 8.08 1awxA1 MET 18 HA -0.15 0.07 0.53 -0.75 4.52 4.22 1awxA1 MET 18 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 1awxA1 MET 18 HB3 -0.04 0.12 0.05 -0.04 2.03 2.11 1awxA1 MET 18 HG2 -0.01 0.06 -0.01 -0.04 2.63 2.62 1awxA1 MET 18 HG3 0.02 -0.09 -0.02 -0.04 2.56 2.44 1awxA1 MET 18 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 1awxA1 PRO 19 HA -0.20 -0.02 0.15 -0.51 4.44 3.86 1awxA1 PRO 19 HB2 -0.06 -0.00 -0.27 -0.04 2.28 1.91 1awxA1 PRO 19 HB3 -0.08 0.39 -0.12 -0.04 2.02 2.17 1awxA1 PRO 19 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.93 1awxA1 PRO 19 HG3 -0.09 0.02 -0.06 -0.04 2.03 1.85 1awxA1 PRO 19 HD2 -0.07 0.10 0.11 -0.04 3.68 3.78 1awxA1 PRO 19 HD3 -0.13 0.09 0.14 -0.04 3.65 3.71 1awxA1 MET 20 H -0.04 -0.13 0.09 -0.55 8.47 7.84 1awxA1 MET 20 HA -0.02 0.27 0.82 -0.75 4.52 4.83 1awxA1 MET 20 HB2 -0.04 -0.19 0.15 -0.04 2.15 2.03 1awxA1 MET 20 HB3 -0.03 0.05 0.02 -0.04 2.03 2.04 1awxA1 MET 20 HG2 0.02 0.19 -0.30 -0.04 2.63 2.50 1awxA1 MET 20 HG3 0.04 -0.05 -0.07 -0.04 2.56 2.44 1awxA1 MET 20 HE3 0.06 0.02 -0.05 -0.04 2.10 2.09 1awxA1 ASN 21 H -0.03 -0.20 0.15 -0.55 8.53 7.90 1awxA1 ASN 21 HA -0.02 0.30 0.90 -0.75 4.76 5.18 1awxA1 ASN 21 HB2 -0.03 -0.17 0.17 -0.04 2.88 2.81 1awxA1 ASN 21 HB3 -0.02 0.05 0.03 -0.04 2.79 2.81 1awxA1 ASN 21 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.88 1awxA1 ASN 21 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.67 1awxA1 ALA 22 H -0.01 -0.21 0.21 -0.55 8.40 7.85 1awxA1 ALA 22 HA -0.00 0.18 0.47 -0.75 4.34 4.23 1awxA1 ALA 22 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1awxA1 ASN 23 H 0.03 -0.03 0.20 -0.55 8.53 8.18 1awxA1 ASN 23 HA 0.14 0.15 0.41 -0.75 4.76 4.71 1awxA1 ASN 23 HB2 0.04 -0.15 0.24 -0.04 2.88 2.97 1awxA1 ASN 23 HB3 0.32 0.04 -0.02 -0.04 2.79 3.09 1awxA1 ASN 23 HD21 0.00 -0.05 0.06 -0.04 7.03 7.00 1awxA1 ASN 23 HD22 0.06 0.06 0.01 -0.04 7.74 7.83 1awxA1 ASP 24 H 0.06 -0.13 0.05 -0.55 8.40 7.84 1awxA1 ASP 24 HA 0.26 -0.03 0.43 -0.75 4.63 4.54 1awxA1 ASP 24 HB2 -0.05 -0.39 0.14 -0.04 2.71 2.37 1awxA1 ASP 24 HB3 -0.18 0.30 -0.05 -0.04 2.70 2.72 1awxA1 LEU 25 H 0.04 0.24 0.32 -0.55 8.37 8.42 1awxA1 LEU 25 HA -0.07 0.18 0.64 -0.75 4.35 4.35 1awxA1 LEU 25 HB2 -0.01 -0.22 -0.07 -0.04 1.64 1.30 1awxA1 LEU 25 HB3 -0.11 0.16 -0.04 -0.04 1.64 1.60 1awxA1 LEU 25 HG -0.09 -0.05 -0.17 -0.04 1.64 1.29 1awxA1 LEU 25 HD13 -0.01 0.08 -0.31 -0.04 0.93 0.66 1awxA1 LEU 25 HD23 -0.17 0.05 -0.39 -0.04 0.89 0.33 1awxA1 GLN 26 H -0.09 0.12 0.04 -0.55 8.47 7.99 1awxA1 GLN 26 HA -0.20 0.10 0.55 -0.75 4.36 4.06 1awxA1 GLN 26 HB2 -0.06 -0.00 0.13 -0.04 2.15 2.18 1awxA1 GLN 26 HB3 -0.02 -0.06 0.21 -0.04 2.02 2.11 1awxA1 GLN 26 HG2 0.01 0.09 -0.05 -0.04 2.40 2.41 1awxA1 GLN 26 HG3 -0.04 -0.03 0.05 -0.04 2.39 2.32 1awxA1 GLN 26 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1awxA1 GLN 26 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1awxA1 LEU 27 H -0.25 0.73 0.31 -0.55 8.37 8.61 1awxA1 LEU 27 HA 0.03 0.03 0.32 -0.75 4.35 3.99 1awxA1 LEU 27 HB2 0.09 0.15 0.15 -0.04 1.64 1.99 1awxA1 LEU 27 HB3 0.23 0.02 0.09 -0.04 1.64 1.94 1awxA1 LEU 27 HG -1.07 -0.04 -0.18 -0.04 1.64 0.30 1awxA1 LEU 27 HD13 -0.09 0.05 0.02 -0.04 0.93 0.88 1awxA1 LEU 27 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 1awxA1 ARG 28 H 0.39 0.26 0.04 -0.55 8.46 8.59 1awxA1 ARG 28 HA 0.15 -0.05 0.36 -0.75 4.34 4.05 1awxA1 ARG 28 HB2 0.16 0.09 -0.64 -0.04 1.90 1.47 1awxA1 ARG 28 HB3 0.11 -0.04 -0.11 -0.04 1.80 1.73 1awxA1 ARG 28 HG2 0.08 -0.11 0.11 -0.04 1.67 1.71 1awxA1 ARG 28 HG3 0.09 0.08 0.10 -0.04 1.67 1.90 1awxA1 ARG 28 HD2 0.07 0.04 -0.05 -0.04 3.22 3.24 1awxA1 ARG 28 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.20 1awxA1 LYS 29 H 0.08 0.16 0.02 -0.55 8.42 8.13 1awxA1 LYS 29 HA 0.03 0.38 0.61 -0.75 4.32 4.58 1awxA1 LYS 29 HB2 0.08 -0.10 -0.14 -0.04 1.87 1.66 1awxA1 LYS 29 HB3 0.05 -0.09 0.13 -0.04 1.79 1.83 1awxA1 LYS 29 HG2 -0.01 -0.09 -0.10 -0.04 1.46 1.23 1awxA1 LYS 29 HG3 -0.06 0.28 0.14 -0.04 1.46 1.78 1awxA1 LYS 29 HD2 -0.02 0.07 0.09 -0.04 1.69 1.79 1awxA1 LYS 29 HD3 0.06 -0.12 0.03 -0.04 1.68 1.61 1awxA1 LYS 29 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1awxA1 LYS 29 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1awxA1 GLY 30 H -0.03 0.77 0.21 -0.55 8.43 8.84 1awxA1 GLY 30 HA2 -0.05 0.02 0.43 -0.51 4.01 3.90 1awxA1 GLY 30 HA3 -0.03 0.10 0.72 -0.51 4.01 4.30 1awxA1 ASP 31 H -0.02 -0.01 -0.70 -0.55 8.40 7.12 1awxA1 ASP 31 HA -0.10 0.10 0.47 -0.75 4.63 4.36 1awxA1 ASP 31 HB2 0.00 -0.01 -0.09 -0.04 2.71 2.57 1awxA1 ASP 31 HB3 -0.07 -0.04 -0.20 -0.04 2.70 2.35 1awxA1 GLU 32 H -0.26 0.14 0.19 -0.55 8.60 8.12 1awxA1 GLU 32 HA -0.56 0.10 0.92 -0.75 4.29 3.99 1awxA1 GLU 32 HB2 -0.16 -0.07 0.06 -0.04 2.09 1.87 1awxA1 GLU 32 HB3 -0.18 0.11 0.08 -0.04 1.99 1.95 1awxA1 GLU 32 HG2 -0.11 0.26 0.02 -0.04 2.34 2.47 1awxA1 GLU 32 HG3 -0.16 0.03 -0.52 -0.04 2.34 1.64 1awxA1 TYR 33 H -0.15 0.68 0.28 -0.55 8.29 8.55 1awxA1 TYR 33 HA 0.18 0.14 0.90 -0.75 4.56 5.02 1awxA1 TYR 33 HB2 0.13 -0.05 -0.16 -0.04 3.06 2.94 1awxA1 TYR 33 HB3 0.15 0.19 -0.07 -0.04 2.98 3.20 1awxA1 TYR 33 HD2 0.10 -0.02 -0.24 -0.04 7.15 6.96 1awxA1 TYR 33 HE2 0.08 0.05 -0.25 -0.04 6.85 6.69 1awxA1 PHE 34 H 0.44 0.80 0.32 -0.55 8.34 9.34 1awxA1 PHE 34 HA 0.08 0.10 0.97 -0.75 4.62 5.02 1awxA1 PHE 34 HB2 0.08 0.05 0.15 -0.04 3.15 3.39 1awxA1 PHE 34 HB3 0.05 0.04 -0.03 -0.04 3.06 3.07 1awxA1 PHE 34 HD2 0.04 0.02 -0.20 -0.04 7.28 7.11 1awxA1 PHE 34 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 1awxA1 PHE 34 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1awxA1 ILE 35 H 0.03 0.37 0.25 -0.55 8.25 8.35 1awxA1 ILE 35 HA 0.12 -0.09 0.65 -0.75 4.18 4.12 1awxA1 ILE 35 HB -0.08 0.27 0.24 -0.04 1.89 2.28 1awxA1 ILE 35 HG12 0.06 -0.11 -0.10 -0.04 1.49 1.30 1awxA1 ILE 35 HG13 -0.09 0.07 -0.12 -0.04 1.21 1.03 1awxA1 ILE 35 HG23 -0.31 -0.03 -0.04 -0.04 0.93 0.52 1awxA1 ILE 35 HD13 0.44 -0.03 -0.18 -0.04 0.88 1.07 1awxA1 LEU 36 H 0.05 0.04 0.20 -0.55 8.37 8.12 1awxA1 LEU 36 HA 0.02 0.20 0.85 -0.75 4.35 4.66 1awxA1 LEU 36 HB2 0.03 0.32 0.26 -0.04 1.64 2.21 1awxA1 LEU 36 HB3 0.01 -0.06 0.08 -0.04 1.64 1.64 1awxA1 LEU 36 HG 0.06 0.07 -0.18 -0.04 1.64 1.56 1awxA1 LEU 36 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 1awxA1 LEU 36 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1awxA1 GLU 37 H -0.02 -0.13 0.12 -0.55 8.60 8.02 1awxA1 GLU 37 HA -0.04 0.29 0.86 -0.75 4.29 4.64 1awxA1 GLU 37 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 1awxA1 GLU 37 HB3 0.04 -0.11 0.14 -0.04 1.99 2.03 1awxA1 GLU 37 HG2 0.03 -0.16 0.14 -0.04 2.34 2.31 1awxA1 GLU 37 HG3 0.00 0.17 0.12 -0.04 2.34 2.58 1awxA1 GLU 38 H -0.05 0.02 0.13 -0.55 8.60 8.16 1awxA1 GLU 38 HA -0.58 0.06 0.38 -0.75 4.29 3.39 1awxA1 GLU 38 HB2 -0.23 0.01 0.20 -0.04 2.09 2.03 1awxA1 GLU 38 HB3 -0.33 0.26 0.05 -0.04 1.99 1.94 1awxA1 GLU 38 HG2 -0.11 0.06 -0.33 -0.04 2.34 1.91 1awxA1 GLU 38 HG3 -0.07 -0.07 -0.21 -0.04 2.34 1.94 1awxA1 SER 39 H 0.09 -0.05 0.17 -0.55 8.46 8.13 1awxA1 SER 39 HA 0.07 0.08 0.38 -0.75 4.49 4.26 1awxA1 SER 39 HB2 0.24 0.10 0.11 -0.04 3.95 4.37 1awxA1 SER 39 HB3 0.14 -0.07 0.19 -0.04 3.93 4.15 1awxA1 ASN 40 H 0.11 0.09 0.13 -0.55 8.53 8.31 1awxA1 ASN 40 HA 0.10 0.21 0.56 -0.75 4.76 4.88 1awxA1 ASN 40 HB2 0.08 -0.04 0.13 -0.04 2.88 3.01 1awxA1 ASN 40 HB3 0.07 0.01 0.21 -0.04 2.79 3.04 1awxA1 ASN 40 HD21 0.05 -0.02 0.05 -0.04 7.03 7.06 1awxA1 ASN 40 HD22 0.04 0.03 0.02 -0.04 7.74 7.78 1awxA1 LEU 41 H 0.24 0.14 -0.71 -0.55 8.37 7.49 1awxA1 LEU 41 HA 0.15 0.23 0.86 -0.75 4.35 4.83 1awxA1 LEU 41 HB2 0.26 -0.07 0.07 -0.04 1.64 1.86 1awxA1 LEU 41 HB3 0.17 0.02 -0.14 -0.04 1.64 1.65 1awxA1 LEU 41 HG 0.34 0.12 -0.07 -0.04 1.64 1.98 1awxA1 LEU 41 HD13 0.33 -0.01 -0.00 -0.04 0.93 1.21 1awxA1 LEU 41 HD23 0.18 -0.06 -0.05 -0.04 0.89 0.92 1awxA1 PRO 42 HA -0.20 0.13 0.41 -0.51 4.44 4.26 1awxA1 PRO 42 HB2 -0.80 -0.04 0.04 -0.04 2.28 1.45 1awxA1 PRO 42 HB3 -0.31 0.03 0.15 -0.04 2.02 1.85 1awxA1 PRO 42 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 1awxA1 PRO 42 HG3 -0.05 0.09 0.10 -0.04 2.03 2.14 1awxA1 PRO 42 HD2 0.19 0.10 0.23 -0.04 3.68 4.16 1awxA1 PRO 42 HD3 0.08 0.23 0.19 -0.04 3.65 4.11 1awxA1 TRP 43 H 0.16 0.09 -0.20 -0.55 7.97 7.48 1awxA1 TRP 43 HA -0.22 0.02 0.28 -0.75 4.62 3.95 1awxA1 TRP 43 HB2 0.06 0.01 0.07 -0.04 3.23 3.32 1awxA1 TRP 43 HB3 0.17 0.03 -0.03 -0.04 3.23 3.35 1awxA1 TRP 43 HD1 -0.06 0.00 0.05 -0.04 7.22 7.17 1awxA1 TRP 43 HE1 -0.10 0.04 0.01 -0.04 10.20 10.11 1awxA1 TRP 43 HE3 -0.03 -0.03 -0.15 -0.04 7.59 7.33 1awxA1 TRP 43 HZ2 -0.17 0.03 -0.01 -0.04 7.44 7.25 1awxA1 TRP 43 HZ3 -0.74 0.07 -0.05 -0.04 7.13 6.37 1awxA1 TRP 43 HH2 -0.54 0.05 -0.02 -0.04 7.19 6.64 1awxA1 TRP 44 H 0.09 0.19 0.18 -0.55 7.97 7.87 1awxA1 TRP 44 HA 0.13 0.14 0.73 -0.75 4.62 4.87 1awxA1 TRP 44 HB2 0.07 0.01 0.07 -0.04 3.23 3.34 1awxA1 TRP 44 HB3 0.05 -0.19 0.06 -0.04 3.23 3.11 1awxA1 TRP 44 HD1 0.09 0.01 -0.39 -0.04 7.22 6.89 1awxA1 TRP 44 HE1 0.03 0.08 -0.08 -0.04 10.20 10.19 1awxA1 TRP 44 HE3 0.05 -0.12 -0.07 -0.04 7.59 7.41 1awxA1 TRP 44 HZ2 -0.00 -0.03 0.01 -0.04 7.44 7.37 1awxA1 TRP 44 HZ3 0.04 -0.00 -0.12 -0.04 7.13 7.01 1awxA1 TRP 44 HH2 0.00 0.06 -0.04 -0.04 7.19 7.17 1awxA1 ARG 45 H 0.24 0.07 0.04 -0.55 8.46 8.25 1awxA1 ARG 45 HA -0.19 0.53 1.00 -0.75 4.34 4.92 1awxA1 ARG 45 HB2 -0.03 -0.07 -0.05 -0.04 1.90 1.71 1awxA1 ARG 45 HB3 -0.01 -0.04 0.24 -0.04 1.80 1.94 1awxA1 ARG 45 HG2 -0.11 0.00 0.01 -0.04 1.67 1.53 1awxA1 ARG 45 HG3 -0.37 0.09 0.00 -0.04 1.67 1.35 1awxA1 ARG 45 HD2 -0.06 -0.04 -0.05 -0.04 3.22 3.04 1awxA1 ARG 45 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1awxA1 ALA 46 H 0.11 0.18 -0.06 -0.55 8.40 8.09 1awxA1 ALA 46 HA 0.13 0.14 1.03 -0.75 4.34 4.89 1awxA1 ALA 46 HB3 0.24 -0.02 -0.16 -0.04 1.41 1.43 1awxA1 ARG 47 H 0.19 0.54 0.37 -0.55 8.46 9.00 1awxA1 ARG 47 HA 0.06 0.23 1.06 -0.75 4.34 4.94 1awxA1 ARG 47 HB2 0.09 -0.03 0.10 -0.04 1.90 2.02 1awxA1 ARG 47 HB3 0.04 -0.04 0.02 -0.04 1.80 1.78 1awxA1 ARG 47 HG2 0.01 -0.04 -0.71 -0.04 1.67 0.89 1awxA1 ARG 47 HG3 0.04 -0.10 -0.36 -0.04 1.67 1.21 1awxA1 ARG 47 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 1awxA1 ARG 47 HD3 0.01 0.01 -0.08 -0.04 3.22 3.11 1awxA1 ASP 48 H 0.10 0.31 0.20 -0.55 8.40 8.47 1awxA1 ASP 48 HA 0.45 0.22 0.75 -0.75 4.63 5.29 1awxA1 ASP 48 HB2 0.25 -0.00 0.15 -0.04 2.71 3.07 1awxA1 ASP 48 HB3 0.15 0.07 -0.05 -0.04 2.70 2.84 1awxA1 LYS 49 H 0.15 0.22 0.11 -0.55 8.42 8.35 1awxA1 LYS 49 HA 0.06 0.17 0.68 -0.75 4.32 4.48 1awxA1 LYS 49 HB2 0.07 0.01 0.16 -0.04 1.87 2.07 1awxA1 LYS 49 HB3 0.05 0.02 0.23 -0.04 1.79 2.05 1awxA1 LYS 49 HG2 0.16 0.04 -0.08 -0.04 1.46 1.53 1awxA1 LYS 49 HG3 0.09 0.08 0.06 -0.04 1.46 1.65 1awxA1 LYS 49 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1awxA1 LYS 49 HD3 0.05 -0.01 0.06 -0.04 1.68 1.73 1awxA1 LYS 49 HE2 0.07 -0.01 0.03 -0.04 2.99 3.04 1awxA1 LYS 49 HE3 0.15 0.02 -0.02 -0.04 2.99 3.09 1awxA1 ASN 50 H 0.05 0.07 -0.59 -0.55 8.53 7.51 1awxA1 ASN 50 HA 0.01 0.25 0.77 -0.75 4.76 5.04 1awxA1 ASN 50 HB2 0.04 -0.08 -0.05 -0.04 2.88 2.74 1awxA1 ASN 50 HB3 0.01 0.05 0.10 -0.04 2.79 2.91 1awxA1 ASN 50 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1awxA1 ASN 50 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 1awxA1 GLY 51 H -0.01 0.17 -0.05 -0.55 8.43 7.99 1awxA1 GLY 51 HA2 -0.04 0.03 0.27 -0.51 4.01 3.76 1awxA1 GLY 51 HA3 -0.02 0.09 0.38 -0.51 4.01 3.94 1awxA1 GLN 52 H 0.01 -0.09 -0.29 -0.55 8.47 7.56 1awxA1 GLN 52 HA -0.00 0.21 0.89 -0.75 4.36 4.71 1awxA1 GLN 52 HB2 0.01 -0.16 -0.07 -0.04 2.15 1.90 1awxA1 GLN 52 HB3 0.00 0.08 -0.07 -0.04 2.02 1.99 1awxA1 GLN 52 HG2 -0.00 0.07 -0.01 -0.04 2.40 2.42 1awxA1 GLN 52 HG3 0.00 0.14 -0.19 -0.04 2.39 2.30 1awxA1 GLN 52 HE21 0.00 0.03 -0.01 -0.04 6.97 6.94 1awxA1 GLN 52 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1awxA1 GLU 53 H -0.00 0.19 0.14 -0.55 8.60 8.39 1awxA1 GLU 53 HA 0.01 0.16 0.75 -0.75 4.29 4.45 1awxA1 GLU 53 HB2 -0.02 0.05 -0.10 -0.04 2.09 1.98 1awxA1 GLU 53 HB3 -0.00 -0.02 -0.12 -0.04 1.99 1.80 1awxA1 GLU 53 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 1awxA1 GLU 53 HG3 -0.02 0.06 -0.04 -0.04 2.34 2.29 1awxA1 GLY 54 H -0.03 0.47 0.12 -0.55 8.43 8.45 1awxA1 GLY 54 HA2 -0.04 0.16 0.50 -0.51 4.01 4.12 1awxA1 GLY 54 HA3 0.00 -0.01 0.25 -0.51 4.01 3.74 1awxA1 TYR 55 H 0.23 -0.00 0.25 -0.55 8.29 8.22 1awxA1 TYR 55 HA 0.19 0.51 0.96 -0.75 4.56 5.46 1awxA1 TYR 55 HB2 0.20 -0.15 0.09 -0.04 3.06 3.16 1awxA1 TYR 55 HB3 0.45 -0.04 -0.02 -0.04 2.98 3.34 1awxA1 TYR 55 HD2 0.16 -0.09 -0.34 -0.04 7.15 6.84 1awxA1 TYR 55 HE2 0.06 -0.02 -0.11 -0.04 6.85 6.74 1awxA1 ILE 56 H 0.29 0.12 0.09 -0.55 8.25 8.20 1awxA1 ILE 56 HA 0.07 0.25 0.77 -0.75 4.18 4.51 1awxA1 ILE 56 HB 0.22 -0.17 -0.03 -0.04 1.89 1.87 1awxA1 ILE 56 HG12 -0.07 -0.01 -0.26 -0.04 1.49 1.12 1awxA1 ILE 56 HG13 -0.21 0.12 -0.15 -0.04 1.21 0.94 1awxA1 ILE 56 HG23 0.07 0.03 -0.21 -0.04 0.93 0.78 1awxA1 ILE 56 HD13 0.02 -0.00 -0.54 -0.04 0.88 0.32 1awxA1 PRO 57 HA -1.22 0.02 0.16 -0.51 4.44 2.89 1awxA1 PRO 57 HB2 -0.47 -0.17 0.04 -0.04 2.28 1.64 1awxA1 PRO 57 HB3 -1.88 0.04 0.05 -0.04 2.02 0.19 1awxA1 PRO 57 HG2 -1.05 0.07 0.07 -0.04 2.03 1.07 1awxA1 PRO 57 HG3 -1.52 0.07 0.03 -0.04 2.03 0.57 1awxA1 PRO 57 HD2 -0.14 0.17 0.14 -0.04 3.68 3.81 1awxA1 PRO 57 HD3 0.03 0.14 -0.04 -0.04 3.65 3.74 1awxA1 SER 58 H -1.06 0.42 0.28 -0.55 8.46 7.56 1awxA1 SER 58 HA -1.40 0.09 0.36 -0.75 4.49 2.79 1awxA1 SER 58 HB2 -0.71 0.17 0.25 -0.04 3.95 3.62 1awxA1 SER 58 HB3 -0.33 -0.18 0.19 -0.04 3.93 3.57 1awxA1 ASN 59 H -0.36 -0.04 -0.16 -0.55 8.53 7.42 1awxA1 ASN 59 HA -0.11 0.10 0.38 -0.75 4.76 4.38 1awxA1 ASN 59 HB2 -0.13 0.04 0.03 -0.04 2.88 2.77 1awxA1 ASN 59 HB3 -0.16 -0.04 0.09 -0.04 2.79 2.64 1awxA1 ASN 59 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.85 1awxA1 ASN 59 HD22 -0.32 0.05 -0.26 -0.04 7.74 7.17 1awxA1 TYR 60 H -0.09 -0.05 -0.36 -0.55 8.29 7.24 1awxA1 TYR 60 HA -0.01 -0.05 0.43 -0.75 4.56 4.18 1awxA1 TYR 60 HB2 -0.32 0.03 0.14 -0.04 3.06 2.87 1awxA1 TYR 60 HB3 -0.06 0.01 -0.02 -0.04 2.98 2.87 1awxA1 TYR 60 HD2 -0.15 -0.01 -0.03 -0.04 7.15 6.93 1awxA1 TYR 60 HE2 -0.04 0.05 -0.07 -0.04 6.85 6.75 1awxA1 VAL 61 H -0.07 0.40 -0.19 -0.55 8.24 7.83 1awxA1 VAL 61 HA 0.11 0.09 0.81 -0.75 4.13 4.39 1awxA1 VAL 61 HB 0.25 0.00 0.04 -0.04 2.12 2.38 1awxA1 VAL 61 HG13 0.27 -0.06 -0.14 -0.04 0.97 1.01 1awxA1 VAL 61 HG23 0.00 0.04 -0.17 -0.04 0.95 0.78 1awxA1 THR 62 H 0.09 0.19 0.00 -0.55 8.28 8.02 1awxA1 THR 62 HA 0.10 0.23 0.67 -0.75 4.39 4.64 1awxA1 THR 62 HB 0.00 0.16 -0.28 -0.04 4.32 4.16 1awxA1 THR 62 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.07 1awxA1 GLU 63 H 0.01 0.17 0.11 -0.55 8.60 8.35 1awxA1 GLU 63 HA 0.01 0.25 0.78 -0.75 4.29 4.58 1awxA1 GLU 63 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.15 1awxA1 GLU 63 HB3 -0.02 0.13 0.03 -0.04 1.99 2.09 1awxA1 GLU 63 HG2 -0.01 0.04 0.08 -0.04 2.34 2.41 1awxA1 GLU 63 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1awxA1 ALA 64 H -0.05 0.39 -0.14 -0.55 8.40 8.06 1awxA1 ALA 64 HA -0.09 0.07 -0.16 -0.75 4.34 3.40 1awxA1 ALA 64 HB3 -0.15 0.01 -0.08 -0.04 1.41 1.15 1awxA1 GLU 65 H -0.05 0.07 -0.34 -0.55 8.60 7.74 1awxA1 GLU 65 HA -0.04 0.21 0.74 -0.75 4.29 4.44 1awxA1 GLU 65 HB2 -0.04 -0.06 -0.06 -0.04 2.09 1.89 1awxA1 GLU 65 HB3 -0.03 -0.00 -0.09 -0.04 1.99 1.83 1awxA1 GLU 65 HG2 -0.04 0.20 -0.06 -0.04 2.34 2.40 1awxA1 GLU 65 HG3 -0.06 -0.09 -0.41 -0.04 2.34 1.74 1awxA1 ASP 66 H -0.03 0.24 0.04 -0.55 8.40 8.11 1awxA1 ASP 66 HA -0.02 0.11 0.84 -0.75 4.63 4.80 1awxA1 ASP 66 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 1awxA1 ASP 66 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 1awxA1 SER 67 H -0.02 0.16 -0.01 -0.55 8.46 8.04 1awxA1 SER 67 HA -0.01 0.17 0.43 -0.75 4.49 4.32 1awxA1 SER 67 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1awxA1 SER 67 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98