============================================================================= 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 -9.068 -0.028 -99.200 -91.000 TYR 17 0.840 53.555 -7.770 4.273 -99.200 -91.000 TYR 33 0.840 53.898 -2.280 -3.217 -99.200 -91.000 PHE 34 1.000 50.292 5.625 -6.596 -99.200 -91.000 TRP 43 1.040 55.639 -3.233 10.351 -99.200 -91.000 TRP6 43 1.020 55.407 -5.153 8.937 -99.200 -91.000 TRP 44 1.040 56.019 3.219 5.825 -99.200 -91.000 TRP6 44 1.020 57.269 3.295 3.788 -99.200 -91.000 TYR 55 0.840 49.076 -1.909 8.894 -99.200 -91.000 TYR 60 0.840 59.300 -7.258 3.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA2 GLY 1 HA2 -0.00 -0.05 0.09 -0.51 4.01 3.54 1awwA2 GLY 1 HA3 -0.00 -0.12 0.18 -0.51 4.01 3.56 1awwA2 SER 2 H -0.00 0.01 0.07 -0.55 8.46 7.99 1awwA2 SER 2 HA -0.00 -0.09 0.37 -0.75 4.49 4.00 1awwA2 SER 2 HB2 -0.01 0.21 -0.45 -0.04 3.95 3.66 1awwA2 SER 2 HB3 -0.01 -0.04 0.20 -0.04 3.93 4.04 1awwA2 MET 3 H -0.00 -0.04 -0.01 -0.55 8.47 7.87 1awwA2 MET 3 HA -0.00 -0.03 0.29 -0.75 4.52 4.02 1awwA2 MET 3 HB2 -0.01 0.29 -0.25 -0.04 2.15 2.14 1awwA2 MET 3 HB3 -0.01 -0.22 0.15 -0.04 2.03 1.91 1awwA2 MET 3 HG2 -0.01 -0.07 -0.07 -0.04 2.63 2.45 1awwA2 MET 3 HG3 -0.01 0.03 -0.08 -0.04 2.56 2.46 1awwA2 MET 3 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1awwA2 SER 4 H -0.01 -0.03 0.09 -0.55 8.46 7.96 1awwA2 SER 4 HA -0.02 0.21 0.41 -0.75 4.49 4.34 1awwA2 SER 4 HB2 -0.00 -0.14 -0.28 -0.04 3.95 3.49 1awwA2 SER 4 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 1awwA2 THR 5 H -0.02 0.02 0.09 -0.55 8.28 7.83 1awwA2 THR 5 HA -0.03 0.29 0.85 -0.75 4.39 4.75 1awwA2 THR 5 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 1awwA2 THR 5 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 1awwA2 SER 6 H -0.03 0.03 0.13 -0.55 8.46 8.05 1awwA2 SER 6 HA -0.03 0.00 0.31 -0.75 4.49 4.02 1awwA2 SER 6 HB2 -0.03 -0.06 -0.28 -0.04 3.95 3.54 1awwA2 SER 6 HB3 -0.05 0.21 0.00 -0.04 3.93 4.05 1awwA2 GLU 7 H -0.04 -0.06 -0.19 -0.55 8.60 7.78 1awwA2 GLU 7 HA -0.05 -0.03 0.29 -0.75 4.29 3.75 1awwA2 GLU 7 HB2 -0.04 0.24 -0.12 -0.04 2.09 2.12 1awwA2 GLU 7 HB3 -0.04 -0.01 0.15 -0.04 1.99 2.06 1awwA2 GLU 7 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 1awwA2 GLU 7 HG3 -0.03 -0.09 -0.19 -0.04 2.34 1.99 1awwA2 LEU 8 H -0.07 0.02 -0.10 -0.55 8.37 7.67 1awwA2 LEU 8 HA -0.11 0.15 0.68 -0.75 4.35 4.32 1awwA2 LEU 8 HB2 -0.09 0.24 -0.40 -0.04 1.64 1.35 1awwA2 LEU 8 HB3 -0.09 0.03 0.02 -0.04 1.64 1.57 1awwA2 LEU 8 HG -0.18 -0.16 0.16 -0.04 1.64 1.43 1awwA2 LEU 8 HD13 -0.16 0.06 0.01 -0.04 0.93 0.80 1awwA2 LEU 8 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.64 1awwA2 LYS 9 H -0.12 0.20 0.18 -0.55 8.42 8.13 1awwA2 LYS 9 HA -0.06 0.14 0.55 -0.75 4.32 4.19 1awwA2 LYS 9 HB2 -0.04 0.05 -0.03 -0.04 1.87 1.82 1awwA2 LYS 9 HB3 -0.11 0.13 0.10 -0.04 1.79 1.87 1awwA2 LYS 9 HG2 0.06 -0.09 0.24 -0.04 1.46 1.63 1awwA2 LYS 9 HG3 0.13 0.06 0.09 -0.04 1.46 1.70 1awwA2 LYS 9 HD2 0.04 -0.00 0.10 -0.04 1.69 1.79 1awwA2 LYS 9 HD3 0.37 -0.04 0.06 -0.04 1.68 2.03 1awwA2 LYS 9 HE2 0.10 -0.04 0.02 -0.04 2.99 3.02 1awwA2 LYS 9 HE3 0.07 0.06 0.05 -0.04 2.99 3.12 1awwA2 LYS 10 H -0.14 0.10 -0.24 -0.55 8.42 7.58 1awwA2 LYS 10 HA -0.41 0.38 0.67 -0.75 4.32 4.21 1awwA2 LYS 10 HB2 -0.29 0.17 -0.55 -0.04 1.87 1.16 1awwA2 LYS 10 HB3 -0.17 -0.18 -0.02 -0.04 1.79 1.38 1awwA2 LYS 10 HG2 -0.32 0.01 0.13 -0.04 1.46 1.24 1awwA2 LYS 10 HG3 -0.79 0.16 0.23 -0.04 1.46 1.01 1awwA2 LYS 10 HD2 -0.13 -0.12 -0.05 -0.04 1.69 1.35 1awwA2 LYS 10 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.47 1awwA2 LYS 10 HE2 -0.08 -0.02 0.00 -0.04 2.99 2.85 1awwA2 LYS 10 HE3 -0.23 0.13 0.01 -0.04 2.99 2.86 1awwA2 VAL 11 H -0.01 0.51 0.25 -0.55 8.24 8.45 1awwA2 VAL 11 HA 0.06 0.01 0.66 -0.75 4.13 4.10 1awwA2 VAL 11 HB 0.29 0.12 0.06 -0.04 2.12 2.55 1awwA2 VAL 11 HG13 0.19 -0.05 -0.17 -0.04 0.97 0.90 1awwA2 VAL 11 HG23 0.38 -0.08 -0.25 -0.04 0.95 0.95 1awwA2 VAL 12 H 0.07 0.08 -0.65 -0.55 8.24 7.18 1awwA2 VAL 12 HA -0.07 0.16 0.77 -0.75 4.13 4.24 1awwA2 VAL 12 HB 0.00 0.09 -0.11 -0.04 2.12 2.06 1awwA2 VAL 12 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.72 1awwA2 VAL 12 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.81 1awwA2 ALA 13 H -0.03 0.45 0.17 -0.55 8.40 8.45 1awwA2 ALA 13 HA 0.25 0.13 0.87 -0.75 4.34 4.84 1awwA2 ALA 13 HB3 0.18 -0.08 -0.17 -0.04 1.41 1.30 1awwA2 LEU 14 H 0.02 0.60 0.31 -0.55 8.37 8.75 1awwA2 LEU 14 HA -0.24 0.04 0.78 -0.75 4.35 4.17 1awwA2 LEU 14 HB2 -0.39 -0.01 0.39 -0.04 1.64 1.59 1awwA2 LEU 14 HB3 -0.85 -0.10 0.09 -0.04 1.64 0.74 1awwA2 LEU 14 HG -0.12 0.03 -0.10 -0.04 1.64 1.40 1awwA2 LEU 14 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1awwA2 LEU 14 HD23 -0.19 -0.03 -0.07 -0.04 0.89 0.55 1awwA2 TYR 15 H -0.17 0.12 0.19 -0.55 8.29 7.89 1awwA2 TYR 15 HA 0.04 0.13 0.74 -0.75 4.56 4.72 1awwA2 TYR 15 HB2 -0.30 0.01 0.06 -0.04 3.06 2.79 1awwA2 TYR 15 HB3 0.04 -0.03 0.11 -0.04 2.98 3.06 1awwA2 TYR 15 HD2 -0.34 0.01 -0.01 -0.04 7.15 6.77 1awwA2 TYR 15 HE2 -0.13 0.00 -0.03 -0.04 6.85 6.65 1awwA2 ASP 16 H 0.30 0.07 0.06 -0.55 8.40 8.28 1awwA2 ASP 16 HA 0.23 0.04 0.27 -0.75 4.63 4.41 1awwA2 ASP 16 HB2 0.17 -0.00 0.07 -0.04 2.71 2.90 1awwA2 ASP 16 HB3 0.14 0.00 -0.01 -0.04 2.70 2.80 1awwA2 TYR 17 H 0.17 0.24 -0.25 -0.55 8.29 7.90 1awwA2 TYR 17 HA 0.01 0.06 0.44 -0.75 4.56 4.32 1awwA2 TYR 17 HB2 -0.35 0.14 -0.13 -0.04 3.06 2.68 1awwA2 TYR 17 HB3 -0.10 -0.05 -0.12 -0.04 2.98 2.66 1awwA2 TYR 17 HD2 -0.14 0.01 0.00 -0.04 7.15 6.99 1awwA2 TYR 17 HE2 0.07 0.04 -0.05 -0.04 6.85 6.87 1awwA2 MET 18 H 0.07 0.06 0.02 -0.55 8.47 8.07 1awwA2 MET 18 HA -0.11 0.03 0.41 -0.75 4.52 4.10 1awwA2 MET 18 HB2 -0.03 0.08 0.09 -0.04 2.15 2.24 1awwA2 MET 18 HB3 0.01 -0.05 0.10 -0.04 2.03 2.05 1awwA2 MET 18 HG2 0.04 -0.13 0.02 -0.04 2.63 2.51 1awwA2 MET 18 HG3 0.00 0.20 -0.14 -0.04 2.56 2.58 1awwA2 MET 18 HE3 0.01 0.02 -0.02 -0.04 2.10 2.07 1awwA2 PRO 19 HA -0.22 -0.00 0.18 -0.51 4.44 3.88 1awwA2 PRO 19 HB2 -0.07 0.00 -0.24 -0.04 2.28 1.93 1awwA2 PRO 19 HB3 -0.10 0.34 -0.08 -0.04 2.02 2.14 1awwA2 PRO 19 HG2 -0.05 0.05 -0.02 -0.04 2.03 1.97 1awwA2 PRO 19 HG3 -0.08 -0.00 0.02 -0.04 2.03 1.92 1awwA2 PRO 19 HD2 -0.06 0.11 0.13 -0.04 3.68 3.82 1awwA2 PRO 19 HD3 -0.10 0.07 0.19 -0.04 3.65 3.77 1awwA2 MET 20 H -0.08 -0.13 0.09 -0.55 8.47 7.81 1awwA2 MET 20 HA -0.03 0.27 0.82 -0.75 4.52 4.83 1awwA2 MET 20 HB2 -0.06 -0.19 0.14 -0.04 2.15 2.00 1awwA2 MET 20 HB3 -0.04 0.05 0.02 -0.04 2.03 2.02 1awwA2 MET 20 HG2 0.02 0.19 -0.33 -0.04 2.63 2.48 1awwA2 MET 20 HG3 0.03 -0.05 -0.08 -0.04 2.56 2.42 1awwA2 MET 20 HE3 -0.09 -0.03 -0.00 -0.04 2.10 1.94 1awwA2 ASN 21 H -0.07 -0.22 0.16 -0.55 8.53 7.86 1awwA2 ASN 21 HA -0.04 0.29 0.88 -0.75 4.76 5.15 1awwA2 ASN 21 HB2 -0.07 -0.20 0.17 -0.04 2.88 2.74 1awwA2 ASN 21 HB3 -0.05 0.07 0.03 -0.04 2.79 2.80 1awwA2 ASN 21 HD21 -0.04 -0.00 -0.00 -0.04 7.03 6.94 1awwA2 ASN 21 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.65 1awwA2 ALA 22 H -0.07 -0.20 0.21 -0.55 8.40 7.80 1awwA2 ALA 22 HA -0.03 0.18 0.47 -0.75 4.34 4.20 1awwA2 ALA 22 HB3 -0.02 0.04 -0.15 -0.04 1.41 1.23 1awwA2 ASN 23 H -0.08 -0.03 0.20 -0.55 8.53 8.08 1awwA2 ASN 23 HA 0.02 0.15 0.42 -0.75 4.76 4.60 1awwA2 ASN 23 HB2 -0.21 -0.16 0.24 -0.04 2.88 2.71 1awwA2 ASN 23 HB3 -0.47 0.05 -0.03 -0.04 2.79 2.30 1awwA2 ASN 23 HD21 0.11 0.06 0.02 -0.04 7.03 7.17 1awwA2 ASN 23 HD22 0.04 0.03 -0.01 -0.04 7.74 7.75 1awwA2 ASP 24 H -0.12 -0.14 0.04 -0.55 8.40 7.64 1awwA2 ASP 24 HA 0.09 -0.01 0.43 -0.75 4.63 4.39 1awwA2 ASP 24 HB2 -0.12 -0.39 0.14 -0.04 2.71 2.30 1awwA2 ASP 24 HB3 -0.31 0.30 -0.06 -0.04 2.70 2.58 1awwA2 LEU 25 H -0.01 0.30 0.31 -0.55 8.37 8.42 1awwA2 LEU 25 HA -0.05 0.17 0.63 -0.75 4.35 4.34 1awwA2 LEU 25 HB2 0.04 -0.19 -0.09 -0.04 1.64 1.36 1awwA2 LEU 25 HB3 -0.07 0.16 -0.03 -0.04 1.64 1.67 1awwA2 LEU 25 HG -0.05 0.03 -0.37 -0.04 1.64 1.21 1awwA2 LEU 25 HD13 0.04 0.03 -0.23 -0.04 0.93 0.72 1awwA2 LEU 25 HD23 -0.08 0.04 -0.42 -0.04 0.89 0.39 1awwA2 GLN 26 H -0.08 0.15 0.05 -0.55 8.47 8.04 1awwA2 GLN 26 HA -0.17 0.04 0.37 -0.75 4.36 3.84 1awwA2 GLN 26 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 1awwA2 GLN 26 HB3 -0.05 -0.00 0.14 -0.04 2.02 2.07 1awwA2 GLN 26 HG2 0.00 -0.08 0.08 -0.04 2.40 2.36 1awwA2 GLN 26 HG3 0.03 -0.01 0.10 -0.04 2.39 2.47 1awwA2 GLN 26 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.87 1awwA2 GLN 26 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1awwA2 LEU 27 H -0.21 0.56 0.31 -0.55 8.37 8.48 1awwA2 LEU 27 HA 0.16 0.06 0.41 -0.75 4.35 4.22 1awwA2 LEU 27 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 1awwA2 LEU 27 HB3 0.19 0.01 0.09 -0.04 1.64 1.89 1awwA2 LEU 27 HG -0.77 -0.05 -0.18 -0.04 1.64 0.59 1awwA2 LEU 27 HD13 -0.10 -0.01 0.09 -0.04 0.93 0.87 1awwA2 LEU 27 HD23 -0.27 -0.02 -0.09 -0.04 0.89 0.47 1awwA2 ARG 28 H 0.39 0.28 0.06 -0.55 8.46 8.64 1awwA2 ARG 28 HA 0.16 -0.06 0.35 -0.75 4.34 4.03 1awwA2 ARG 28 HB2 0.09 -0.08 0.09 -0.04 1.90 1.97 1awwA2 ARG 28 HB3 0.12 0.21 -0.22 -0.04 1.80 1.87 1awwA2 ARG 28 HG2 0.23 -0.07 -0.32 -0.04 1.67 1.48 1awwA2 ARG 28 HG3 0.08 -0.06 -0.35 -0.04 1.67 1.30 1awwA2 ARG 28 HD2 0.09 0.06 -0.16 -0.04 3.22 3.17 1awwA2 ARG 28 HD3 0.05 -0.03 -0.11 -0.04 3.22 3.08 1awwA2 LYS 29 H 0.09 0.14 0.03 -0.55 8.42 8.13 1awwA2 LYS 29 HA 0.06 0.30 0.54 -0.75 4.32 4.46 1awwA2 LYS 29 HB2 0.02 0.25 0.11 -0.04 1.87 2.21 1awwA2 LYS 29 HB3 0.11 -0.18 -0.20 -0.04 1.79 1.48 1awwA2 LYS 29 HG2 0.06 -0.09 0.19 -0.04 1.46 1.57 1awwA2 LYS 29 HG3 0.04 0.04 -0.04 -0.04 1.46 1.45 1awwA2 LYS 29 HD2 0.10 -0.09 -0.01 -0.04 1.69 1.65 1awwA2 LYS 29 HD3 0.06 -0.01 0.02 -0.04 1.68 1.72 1awwA2 LYS 29 HE2 0.06 0.04 0.01 -0.04 2.99 3.07 1awwA2 LYS 29 HE3 0.14 0.00 0.04 -0.04 2.99 3.12 1awwA2 GLY 30 H -0.01 0.78 0.25 -0.55 8.43 8.90 1awwA2 GLY 30 HA2 -0.03 0.02 0.44 -0.51 4.01 3.93 1awwA2 GLY 30 HA3 -0.01 0.08 0.67 -0.51 4.01 4.23 1awwA2 ASP 31 H -0.02 0.00 -0.76 -0.55 8.40 7.08 1awwA2 ASP 31 HA -0.09 0.12 0.50 -0.75 4.63 4.41 1awwA2 ASP 31 HB2 -0.03 0.00 -0.10 -0.04 2.71 2.54 1awwA2 ASP 31 HB3 -0.18 -0.01 -0.19 -0.04 2.70 2.28 1awwA2 GLU 32 H -0.28 0.16 0.17 -0.55 8.60 8.10 1awwA2 GLU 32 HA -0.41 0.11 0.86 -0.75 4.29 4.10 1awwA2 GLU 32 HB2 -0.09 -0.09 0.02 -0.04 2.09 1.90 1awwA2 GLU 32 HB3 -0.09 0.09 0.05 -0.04 1.99 2.00 1awwA2 GLU 32 HG2 -0.06 0.21 -0.05 -0.04 2.34 2.39 1awwA2 GLU 32 HG3 -0.11 0.14 -0.56 -0.04 2.34 1.77 1awwA2 TYR 33 H 0.02 0.69 0.28 -0.55 8.29 8.73 1awwA2 TYR 33 HA 0.23 0.13 0.87 -0.75 4.56 5.04 1awwA2 TYR 33 HB2 0.17 -0.06 -0.16 -0.04 3.06 2.96 1awwA2 TYR 33 HB3 0.17 0.20 0.00 -0.04 2.98 3.31 1awwA2 TYR 33 HD2 0.11 -0.01 -0.25 -0.04 7.15 6.96 1awwA2 TYR 33 HE2 0.07 0.07 -0.26 -0.04 6.85 6.69 1awwA2 PHE 34 H 0.47 0.75 0.29 -0.55 8.34 9.30 1awwA2 PHE 34 HA 0.08 0.20 0.60 -0.75 4.62 4.74 1awwA2 PHE 34 HB2 0.09 0.04 0.11 -0.04 3.15 3.35 1awwA2 PHE 34 HB3 0.05 -0.01 -0.03 -0.04 3.06 3.03 1awwA2 PHE 34 HD2 0.04 -0.10 -0.30 -0.04 7.28 6.88 1awwA2 PHE 34 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.28 1awwA2 PHE 34 HZ 0.01 -0.05 0.00 -0.04 7.32 7.24 1awwA2 ILE 35 H -0.02 0.01 -0.03 -0.55 8.25 7.65 1awwA2 ILE 35 HA 0.10 0.07 0.77 -0.75 4.18 4.36 1awwA2 ILE 35 HB -0.12 -0.21 0.20 -0.04 1.89 1.71 1awwA2 ILE 35 HG12 0.07 -0.11 -0.26 -0.04 1.49 1.14 1awwA2 ILE 35 HG13 -0.07 0.15 -0.11 -0.04 1.21 1.14 1awwA2 ILE 35 HG23 -0.36 0.03 -0.09 -0.04 0.93 0.47 1awwA2 ILE 35 HD13 0.44 0.03 -0.20 -0.04 0.88 1.10 1awwA2 LEU 36 H 0.03 0.15 0.23 -0.55 8.37 8.24 1awwA2 LEU 36 HA 0.01 0.17 0.82 -0.75 4.35 4.59 1awwA2 LEU 36 HB2 0.02 0.19 0.25 -0.04 1.64 2.07 1awwA2 LEU 36 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 1awwA2 LEU 36 HG 0.09 -0.12 -0.26 -0.04 1.64 1.31 1awwA2 LEU 36 HD13 0.06 -0.03 0.06 -0.04 0.93 0.98 1awwA2 LEU 36 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1awwA2 GLU 37 H -0.07 0.05 0.20 -0.55 8.60 8.24 1awwA2 GLU 37 HA -0.15 0.19 0.45 -0.75 4.29 4.03 1awwA2 GLU 37 HB2 -0.04 -0.02 -0.18 -0.04 2.09 1.82 1awwA2 GLU 37 HB3 -0.05 -0.24 0.19 -0.04 1.99 1.84 1awwA2 GLU 37 HG2 -0.07 0.06 0.26 -0.04 2.34 2.56 1awwA2 GLU 37 HG3 -0.03 0.13 -0.05 -0.04 2.34 2.34 1awwA2 GLU 38 H -0.12 0.17 0.18 -0.55 8.60 8.28 1awwA2 GLU 38 HA -0.19 0.03 0.77 -0.75 4.29 4.15 1awwA2 GLU 38 HB2 -0.34 0.07 0.12 -0.04 2.09 1.90 1awwA2 GLU 38 HB3 -1.00 0.01 -0.19 -0.04 1.99 0.76 1awwA2 GLU 38 HG2 -0.18 -0.14 0.01 -0.04 2.34 1.99 1awwA2 GLU 38 HG3 -0.05 0.22 -0.08 -0.04 2.34 2.39 1awwA2 SER 39 H 0.01 -0.09 0.12 -0.55 8.46 7.94 1awwA2 SER 39 HA 0.05 0.00 0.35 -0.75 4.49 4.14 1awwA2 SER 39 HB2 0.17 0.34 -0.42 -0.04 3.95 3.99 1awwA2 SER 39 HB3 0.14 -0.13 0.17 -0.04 3.93 4.06 1awwA2 ASN 40 H 0.09 0.10 0.13 -0.55 8.53 8.31 1awwA2 ASN 40 HA 0.07 0.18 0.72 -0.75 4.76 4.98 1awwA2 ASN 40 HB2 0.05 -0.04 0.08 -0.04 2.88 2.93 1awwA2 ASN 40 HB3 0.07 -0.01 0.14 -0.04 2.79 2.95 1awwA2 ASN 40 HD21 0.05 -0.02 0.11 -0.04 7.03 7.14 1awwA2 ASN 40 HD22 0.04 -0.01 0.07 -0.04 7.74 7.81 1awwA2 LEU 41 H 0.18 0.47 -0.38 -0.55 8.37 8.09 1awwA2 LEU 41 HA 0.15 0.12 0.57 -0.75 4.35 4.43 1awwA2 LEU 41 HB2 0.32 -0.08 0.10 -0.04 1.64 1.94 1awwA2 LEU 41 HB3 0.17 0.12 -0.04 -0.04 1.64 1.85 1awwA2 LEU 41 HG 0.26 0.20 -0.00 -0.04 1.64 2.05 1awwA2 LEU 41 HD13 0.31 -0.02 -0.04 -0.04 0.93 1.15 1awwA2 LEU 41 HD23 0.13 -0.01 -0.21 -0.04 0.89 0.76 1awwA2 PRO 42 HA 0.08 0.12 0.39 -0.51 4.44 4.51 1awwA2 PRO 42 HB2 -0.48 -0.07 0.05 -0.04 2.28 1.75 1awwA2 PRO 42 HB3 -0.14 0.04 0.18 -0.04 2.02 2.05 1awwA2 PRO 42 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 1awwA2 PRO 42 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 1awwA2 PRO 42 HD2 0.22 0.10 0.25 -0.04 3.68 4.21 1awwA2 PRO 42 HD3 0.11 0.18 0.19 -0.04 3.65 4.09 1awwA2 TRP 43 H 0.37 0.01 -0.53 -0.55 7.97 7.27 1awwA2 TRP 43 HA -0.22 -0.04 0.37 -0.75 4.62 3.98 1awwA2 TRP 43 HB2 0.12 -0.00 0.03 -0.04 3.23 3.34 1awwA2 TRP 43 HB3 0.24 0.02 -0.05 -0.04 3.23 3.39 1awwA2 TRP 43 HD1 0.03 -0.01 -0.00 -0.04 7.22 7.19 1awwA2 TRP 43 HE1 -0.03 0.03 -0.01 -0.04 10.20 10.16 1awwA2 TRP 43 HE3 0.08 -0.02 -0.14 -0.04 7.59 7.47 1awwA2 TRP 43 HZ2 -0.11 0.02 -0.01 -0.04 7.44 7.29 1awwA2 TRP 43 HZ3 -0.65 0.06 -0.04 -0.04 7.13 6.46 1awwA2 TRP 43 HH2 -0.45 0.04 -0.02 -0.04 7.19 6.72 1awwA2 TRP 44 H -0.05 0.31 0.12 -0.55 7.97 7.80 1awwA2 TRP 44 HA -0.05 0.11 0.58 -0.75 4.62 4.50 1awwA2 TRP 44 HB2 -0.02 -0.02 0.14 -0.04 3.23 3.29 1awwA2 TRP 44 HB3 -0.03 0.01 0.24 -0.04 3.23 3.41 1awwA2 TRP 44 HD1 0.00 0.27 -0.49 -0.04 7.22 6.96 1awwA2 TRP 44 HE1 -0.03 -0.05 0.04 -0.04 10.20 10.12 1awwA2 TRP 44 HE3 -0.00 -0.11 -0.04 -0.04 7.59 7.39 1awwA2 TRP 44 HZ2 -0.03 -0.04 0.05 -0.04 7.44 7.38 1awwA2 TRP 44 HZ3 0.02 -0.02 -0.10 -0.04 7.13 6.99 1awwA2 TRP 44 HH2 -0.01 0.08 -0.03 -0.04 7.19 7.18 1awwA2 ARG 45 H 0.14 0.21 -0.03 -0.55 8.46 8.23 1awwA2 ARG 45 HA -0.10 0.54 1.00 -0.75 4.34 5.02 1awwA2 ARG 45 HB2 -0.10 -0.07 -0.13 -0.04 1.90 1.56 1awwA2 ARG 45 HB3 -0.01 -0.07 0.22 -0.04 1.80 1.89 1awwA2 ARG 45 HG2 0.01 -0.00 0.02 -0.04 1.67 1.65 1awwA2 ARG 45 HG3 -0.11 0.11 0.02 -0.04 1.67 1.64 1awwA2 ARG 45 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1awwA2 ARG 45 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1awwA2 ALA 46 H 0.12 0.17 -0.04 -0.55 8.40 8.10 1awwA2 ALA 46 HA 0.12 0.08 1.01 -0.75 4.34 4.80 1awwA2 ALA 46 HB3 0.22 -0.03 -0.01 -0.04 1.41 1.54 1awwA2 ARG 47 H 0.20 0.49 0.36 -0.55 8.46 8.96 1awwA2 ARG 47 HA 0.09 0.33 1.06 -0.75 4.34 5.07 1awwA2 ARG 47 HB2 0.10 -0.02 0.06 -0.04 1.90 2.00 1awwA2 ARG 47 HB3 0.05 -0.08 -0.05 -0.04 1.80 1.67 1awwA2 ARG 47 HG2 0.05 -0.04 -0.72 -0.04 1.67 0.91 1awwA2 ARG 47 HG3 0.07 -0.07 -0.49 -0.04 1.67 1.14 1awwA2 ARG 47 HD2 0.04 0.01 -0.13 -0.04 3.22 3.10 1awwA2 ARG 47 HD3 0.06 0.01 -0.09 -0.04 3.22 3.16 1awwA2 ASP 48 H 0.11 0.32 0.19 -0.55 8.40 8.47 1awwA2 ASP 48 HA 0.43 0.22 0.78 -0.75 4.63 5.30 1awwA2 ASP 48 HB2 0.24 -0.02 0.14 -0.04 2.71 3.03 1awwA2 ASP 48 HB3 0.23 0.09 -0.07 -0.04 2.70 2.91 1awwA2 LYS 49 H 0.11 0.23 0.10 -0.55 8.42 8.29 1awwA2 LYS 49 HA -0.03 0.16 0.65 -0.75 4.32 4.35 1awwA2 LYS 49 HB2 0.03 0.00 0.18 -0.04 1.87 2.04 1awwA2 LYS 49 HB3 0.01 0.02 0.25 -0.04 1.79 2.03 1awwA2 LYS 49 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1awwA2 LYS 49 HG3 0.04 0.08 0.01 -0.04 1.46 1.55 1awwA2 LYS 49 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 1awwA2 LYS 49 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1awwA2 LYS 49 HE2 -0.01 -0.01 0.08 -0.04 2.99 3.01 1awwA2 LYS 49 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1awwA2 ASN 50 H 0.01 0.09 -0.59 -0.55 8.53 7.50 1awwA2 ASN 50 HA -0.01 0.22 0.66 -0.75 4.76 4.88 1awwA2 ASN 50 HB2 0.02 -0.07 -0.08 -0.04 2.88 2.72 1awwA2 ASN 50 HB3 0.01 0.05 0.11 -0.04 2.79 2.91 1awwA2 ASN 50 HD21 0.05 -0.15 -0.26 -0.04 7.03 6.63 1awwA2 ASN 50 HD22 0.03 0.06 -0.15 -0.04 7.74 7.64 1awwA2 GLY 51 H -0.04 0.16 0.02 -0.55 8.43 8.02 1awwA2 GLY 51 HA2 -0.04 0.04 0.28 -0.51 4.01 3.78 1awwA2 GLY 51 HA3 -0.02 0.09 0.39 -0.51 4.01 3.96 1awwA2 GLN 52 H 0.02 -0.10 -0.30 -0.55 8.47 7.54 1awwA2 GLN 52 HA 0.02 0.21 0.89 -0.75 4.36 4.72 1awwA2 GLN 52 HB2 0.02 -0.16 -0.04 -0.04 2.15 1.93 1awwA2 GLN 52 HB3 0.02 0.08 -0.06 -0.04 2.02 2.01 1awwA2 GLN 52 HG2 0.01 0.08 -0.03 -0.04 2.40 2.42 1awwA2 GLN 52 HG3 0.01 0.12 -0.18 -0.04 2.39 2.30 1awwA2 GLN 52 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1awwA2 GLN 52 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1awwA2 GLU 53 H 0.03 0.18 0.13 -0.55 8.60 8.39 1awwA2 GLU 53 HA 0.06 0.19 0.71 -0.75 4.29 4.50 1awwA2 GLU 53 HB2 0.06 0.05 -0.08 -0.04 2.09 2.07 1awwA2 GLU 53 HB3 0.04 -0.04 -0.10 -0.04 1.99 1.86 1awwA2 GLU 53 HG2 0.03 -0.00 0.05 -0.04 2.34 2.37 1awwA2 GLU 53 HG3 0.05 0.02 0.08 -0.04 2.34 2.45 1awwA2 GLY 54 H 0.08 0.51 0.17 -0.55 8.43 8.65 1awwA2 GLY 54 HA2 0.20 0.11 0.48 -0.51 4.01 4.28 1awwA2 GLY 54 HA3 0.11 0.01 0.26 -0.51 4.01 3.88 1awwA2 TYR 55 H 0.30 0.01 0.24 -0.55 8.29 8.30 1awwA2 TYR 55 HA 0.19 0.51 0.99 -0.75 4.56 5.50 1awwA2 TYR 55 HB2 0.19 -0.16 0.08 -0.04 3.06 3.12 1awwA2 TYR 55 HB3 0.44 -0.02 -0.04 -0.04 2.98 3.33 1awwA2 TYR 55 HD2 0.12 -0.06 -0.32 -0.04 7.15 6.85 1awwA2 TYR 55 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 1awwA2 ILE 56 H 0.16 0.27 0.07 -0.55 8.25 8.19 1awwA2 ILE 56 HA 0.04 0.25 0.80 -0.75 4.18 4.51 1awwA2 ILE 56 HB 0.16 -0.14 0.01 -0.04 1.89 1.87 1awwA2 ILE 56 HG12 -0.19 -0.00 -0.27 -0.04 1.49 0.99 1awwA2 ILE 56 HG13 -0.18 0.19 -0.22 -0.04 1.21 0.96 1awwA2 ILE 56 HG23 -0.12 0.02 -0.19 -0.04 0.93 0.60 1awwA2 ILE 56 HD13 0.06 -0.02 -0.50 -0.04 0.88 0.38 1awwA2 PRO 57 HA -1.15 0.05 0.31 -0.51 4.44 3.15 1awwA2 PRO 57 HB2 -0.56 -0.16 0.03 -0.04 2.28 1.55 1awwA2 PRO 57 HB3 -1.90 0.04 0.06 -0.04 2.02 0.17 1awwA2 PRO 57 HG2 -1.22 0.06 0.07 -0.04 2.03 0.90 1awwA2 PRO 57 HG3 -1.60 0.06 0.04 -0.04 2.03 0.49 1awwA2 PRO 57 HD2 -0.22 0.18 0.17 -0.04 3.68 3.77 1awwA2 PRO 57 HD3 0.01 0.14 -0.03 -0.04 3.65 3.73 1awwA2 SER 58 H -1.06 0.55 0.32 -0.55 8.46 7.72 1awwA2 SER 58 HA -2.16 0.08 0.41 -0.75 4.49 2.06 1awwA2 SER 58 HB2 -0.28 0.14 0.26 -0.04 3.95 4.03 1awwA2 SER 58 HB3 -0.31 -0.19 0.26 -0.04 3.93 3.65 1awwA2 ASN 59 H -0.38 -0.01 -0.10 -0.55 8.53 7.49 1awwA2 ASN 59 HA -0.13 0.10 0.38 -0.75 4.76 4.36 1awwA2 ASN 59 HB2 -0.13 0.04 0.03 -0.04 2.88 2.77 1awwA2 ASN 59 HB3 -0.17 -0.03 0.11 -0.04 2.79 2.65 1awwA2 ASN 59 HD21 -0.39 -0.03 0.02 -0.04 7.03 6.59 1awwA2 ASN 59 HD22 -0.34 0.03 -0.02 -0.04 7.74 7.37 1awwA2 TYR 60 H -0.15 -0.05 -0.39 -0.55 8.29 7.14 1awwA2 TYR 60 HA -0.10 -0.07 0.41 -0.75 4.56 4.04 1awwA2 TYR 60 HB2 -0.39 0.03 0.12 -0.04 3.06 2.78 1awwA2 TYR 60 HB3 -0.13 0.02 -0.03 -0.04 2.98 2.80 1awwA2 TYR 60 HD2 -0.17 0.01 -0.04 -0.04 7.15 6.91 1awwA2 TYR 60 HE2 -0.02 0.10 -0.13 -0.04 6.85 6.76 1awwA2 VAL 61 H -0.19 0.34 -0.21 -0.55 8.24 7.63 1awwA2 VAL 61 HA 0.08 0.09 0.85 -0.75 4.13 4.41 1awwA2 VAL 61 HB 0.24 0.00 0.05 -0.04 2.12 2.37 1awwA2 VAL 61 HG13 0.15 -0.06 -0.14 -0.04 0.97 0.88 1awwA2 VAL 61 HG23 -0.17 0.05 -0.11 -0.04 0.95 0.67 1awwA2 THR 62 H 0.10 0.20 0.03 -0.55 8.28 8.06 1awwA2 THR 62 HA 0.10 0.22 0.72 -0.75 4.39 4.67 1awwA2 THR 62 HB -0.01 0.13 -0.24 -0.04 4.32 4.16 1awwA2 THR 62 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 1awwA2 GLU 63 H 0.02 0.21 0.17 -0.55 8.60 8.46 1awwA2 GLU 63 HA 0.02 0.20 0.79 -0.75 4.29 4.55 1awwA2 GLU 63 HB2 0.00 0.16 0.20 -0.04 2.09 2.41 1awwA2 GLU 63 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.89 1awwA2 GLU 63 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 1awwA2 GLU 63 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1awwA2 ALA 64 H -0.03 0.37 -0.17 -0.55 8.40 8.02 1awwA2 ALA 64 HA -0.04 0.04 -0.11 -0.75 4.34 3.48 1awwA2 ALA 64 HB3 -0.09 -0.03 -0.10 -0.04 1.41 1.15 1awwA2 GLU 65 H -0.03 -0.01 -0.29 -0.55 8.60 7.71 1awwA2 GLU 65 HA -0.02 0.19 0.67 -0.75 4.29 4.37 1awwA2 GLU 65 HB2 -0.03 0.01 -0.03 -0.04 2.09 2.01 1awwA2 GLU 65 HB3 -0.02 -0.13 0.11 -0.04 1.99 1.90 1awwA2 GLU 65 HG2 -0.03 0.11 -0.25 -0.04 2.34 2.13 1awwA2 GLU 65 HG3 -0.04 -0.02 -0.14 -0.04 2.34 2.09 1awwA2 ASP 66 H -0.02 0.06 0.04 -0.55 8.40 7.94 1awwA2 ASP 66 HA -0.01 -0.07 0.36 -0.75 4.63 4.15 1awwA2 ASP 66 HB2 -0.01 -0.07 -0.12 -0.04 2.71 2.46 1awwA2 ASP 66 HB3 -0.01 0.22 -0.00 -0.04 2.70 2.87 1awwA2 SER 67 H -0.01 0.02 -0.02 -0.55 8.46 7.90 1awwA2 SER 67 HA -0.02 0.25 0.58 -0.75 4.49 4.55 1awwA2 SER 67 HB2 -0.02 0.01 0.01 -0.04 3.95 3.91 1awwA2 SER 67 HB3 -0.02 0.19 -0.27 -0.04 3.93 3.79