============================================================================= 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 63.693 -8.946 -0.281 -99.200 -91.000 TYR 17 0.840 53.426 -7.692 4.365 -99.200 -91.000 TYR 33 0.840 53.863 -2.320 -3.177 -99.200 -91.000 PHE 34 1.000 50.142 5.404 -6.770 -99.200 -91.000 TRP 43 1.040 55.755 -2.966 10.373 -99.200 -91.000 TRP6 43 1.020 55.439 -4.912 9.011 -99.200 -91.000 TRP 44 1.040 55.211 4.450 5.903 -99.200 -91.000 TRP6 44 1.020 56.351 5.157 3.925 -99.200 -91.000 TYR 55 0.840 49.073 -1.934 8.641 -99.200 -91.000 TYR 60 0.840 59.215 -7.441 3.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA1 GLY 1 HA2 -0.04 -0.10 0.14 -0.51 4.01 3.50 1awwA1 GLY 1 HA3 -0.04 -0.04 0.00 -0.51 4.01 3.43 1awwA1 SER 2 H -0.02 0.01 0.02 -0.55 8.46 7.92 1awwA1 SER 2 HA -0.01 0.22 0.75 -0.75 4.49 4.70 1awwA1 SER 2 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 1awwA1 SER 2 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 1awwA1 MET 3 H -0.01 0.01 -0.06 -0.55 8.47 7.86 1awwA1 MET 3 HA -0.01 0.14 0.63 -0.75 4.52 4.53 1awwA1 MET 3 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.18 1awwA1 MET 3 HB3 -0.01 0.03 0.14 -0.04 2.03 2.15 1awwA1 MET 3 HG2 -0.01 0.01 0.01 -0.04 2.63 2.60 1awwA1 MET 3 HG3 -0.01 0.05 0.00 -0.04 2.56 2.56 1awwA1 MET 3 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 1awwA1 SER 4 H -0.01 0.34 -0.11 -0.55 8.46 8.14 1awwA1 SER 4 HA -0.01 0.02 0.30 -0.75 4.49 4.06 1awwA1 SER 4 HB2 -0.01 0.11 -0.40 -0.04 3.95 3.61 1awwA1 SER 4 HB3 -0.01 0.00 0.12 -0.04 3.93 4.01 1awwA1 THR 5 H -0.01 0.36 0.40 -0.55 8.28 8.48 1awwA1 THR 5 HA -0.02 0.15 0.49 -0.75 4.39 4.25 1awwA1 THR 5 HB -0.01 0.14 -0.26 -0.04 4.32 4.15 1awwA1 THR 5 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1awwA1 SER 6 H -0.04 0.27 -0.05 -0.55 8.46 8.09 1awwA1 SER 6 HA -0.02 0.13 0.86 -0.75 4.49 4.70 1awwA1 SER 6 HB2 -0.03 0.01 -0.13 -0.04 3.95 3.76 1awwA1 SER 6 HB3 -0.05 0.04 0.10 -0.04 3.93 3.98 1awwA1 GLU 7 H -0.02 0.13 -0.01 -0.55 8.60 8.16 1awwA1 GLU 7 HA -0.03 -0.01 0.31 -0.75 4.29 3.81 1awwA1 GLU 7 HB2 -0.04 0.18 -0.35 -0.04 2.09 1.83 1awwA1 GLU 7 HB3 -0.03 -0.01 0.15 -0.04 1.99 2.06 1awwA1 GLU 7 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1awwA1 GLU 7 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.31 1awwA1 LEU 8 H -0.03 0.03 -0.04 -0.55 8.37 7.79 1awwA1 LEU 8 HA -0.07 0.25 0.65 -0.75 4.35 4.42 1awwA1 LEU 8 HB2 -0.01 -0.10 0.04 -0.04 1.64 1.53 1awwA1 LEU 8 HB3 0.00 -0.06 0.19 -0.04 1.64 1.73 1awwA1 LEU 8 HG -0.01 0.31 0.14 -0.04 1.64 2.03 1awwA1 LEU 8 HD13 0.03 -0.03 0.01 -0.04 0.93 0.90 1awwA1 LEU 8 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.81 1awwA1 LYS 9 H -0.09 0.29 0.24 -0.55 8.42 8.31 1awwA1 LYS 9 HA -0.09 0.13 0.87 -0.75 4.32 4.48 1awwA1 LYS 9 HB2 -0.04 0.01 -0.06 -0.04 1.87 1.74 1awwA1 LYS 9 HB3 -0.03 0.07 0.07 -0.04 1.79 1.87 1awwA1 LYS 9 HG2 -0.03 0.07 0.21 -0.04 1.46 1.66 1awwA1 LYS 9 HG3 -0.05 -0.02 0.17 -0.04 1.46 1.51 1awwA1 LYS 9 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1awwA1 LYS 9 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.62 1awwA1 LYS 9 HE2 0.04 0.08 0.07 -0.04 2.99 3.14 1awwA1 LYS 9 HE3 0.02 -0.04 0.03 -0.04 2.99 2.97 1awwA1 LYS 10 H -0.12 0.07 0.24 -0.55 8.42 8.05 1awwA1 LYS 10 HA -0.15 0.02 1.03 -0.75 4.32 4.46 1awwA1 LYS 10 HB2 -0.28 -0.12 0.16 -0.04 1.87 1.59 1awwA1 LYS 10 HB3 -0.29 0.13 0.29 -0.04 1.79 1.88 1awwA1 LYS 10 HG2 -1.78 0.14 0.06 -0.04 1.46 -0.16 1awwA1 LYS 10 HG3 -0.85 -0.02 -0.24 -0.04 1.46 0.31 1awwA1 LYS 10 HD2 -0.56 -0.01 -0.03 -0.04 1.69 1.05 1awwA1 LYS 10 HD3 -1.31 0.02 -0.06 -0.04 1.68 0.29 1awwA1 LYS 10 HE2 -0.27 -0.17 0.05 -0.04 2.99 2.56 1awwA1 LYS 10 HE3 -0.20 -0.02 0.01 -0.04 2.99 2.74 1awwA1 VAL 11 H 0.00 0.48 0.28 -0.55 8.24 8.45 1awwA1 VAL 11 HA 0.04 -0.04 0.68 -0.75 4.13 4.06 1awwA1 VAL 11 HB 0.14 0.09 0.06 -0.04 2.12 2.37 1awwA1 VAL 11 HG13 0.28 -0.02 -0.19 -0.04 0.97 1.00 1awwA1 VAL 11 HG23 0.33 -0.06 -0.22 -0.04 0.95 0.97 1awwA1 VAL 12 H 0.01 0.07 -0.64 -0.55 8.24 7.13 1awwA1 VAL 12 HA -0.11 0.13 0.73 -0.75 4.13 4.13 1awwA1 VAL 12 HB -0.03 0.04 -0.10 -0.04 2.12 1.99 1awwA1 VAL 12 HG13 -0.06 -0.03 -0.14 -0.04 0.97 0.70 1awwA1 VAL 12 HG23 -0.06 -0.01 0.04 -0.04 0.95 0.88 1awwA1 ALA 13 H -0.07 0.33 0.14 -0.55 8.40 8.25 1awwA1 ALA 13 HA 0.21 0.16 0.95 -0.75 4.34 4.90 1awwA1 ALA 13 HB3 0.17 -0.06 -0.05 -0.04 1.41 1.43 1awwA1 LEU 14 H 0.00 0.64 0.42 -0.55 8.37 8.89 1awwA1 LEU 14 HA -0.33 0.07 0.87 -0.75 4.35 4.20 1awwA1 LEU 14 HB2 -0.34 0.10 0.26 -0.04 1.64 1.62 1awwA1 LEU 14 HB3 -0.81 -0.10 0.08 -0.04 1.64 0.76 1awwA1 LEU 14 HG -0.13 -0.13 -0.28 -0.04 1.64 1.07 1awwA1 LEU 14 HD13 -0.12 -0.03 -0.26 -0.04 0.93 0.48 1awwA1 LEU 14 HD23 -0.19 -0.03 -0.07 -0.04 0.89 0.56 1awwA1 TYR 15 H 0.09 0.17 0.24 -0.55 8.29 8.24 1awwA1 TYR 15 HA 0.07 0.11 0.70 -0.75 4.56 4.69 1awwA1 TYR 15 HB2 -0.07 0.00 -0.01 -0.04 3.06 2.94 1awwA1 TYR 15 HB3 0.10 -0.04 0.10 -0.04 2.98 3.11 1awwA1 TYR 15 HD2 -0.30 -0.04 0.01 -0.04 7.15 6.77 1awwA1 TYR 15 HE2 -0.13 -0.01 -0.02 -0.04 6.85 6.65 1awwA1 ASP 16 H 0.32 0.10 0.06 -0.55 8.40 8.32 1awwA1 ASP 16 HA 0.23 0.02 0.29 -0.75 4.63 4.42 1awwA1 ASP 16 HB2 0.18 0.01 0.09 -0.04 2.71 2.95 1awwA1 ASP 16 HB3 0.14 -0.01 -0.01 -0.04 2.70 2.78 1awwA1 TYR 17 H 0.18 0.19 -0.19 -0.55 8.29 7.92 1awwA1 TYR 17 HA 0.01 0.08 0.44 -0.75 4.56 4.34 1awwA1 TYR 17 HB2 -0.27 0.16 -0.19 -0.04 3.06 2.72 1awwA1 TYR 17 HB3 -0.06 -0.07 -0.05 -0.04 2.98 2.76 1awwA1 TYR 17 HD2 -0.11 0.02 0.12 -0.04 7.15 7.14 1awwA1 TYR 17 HE2 0.14 -0.06 0.10 -0.04 6.85 6.99 1awwA1 MET 18 H -0.02 0.04 0.02 -0.55 8.47 7.96 1awwA1 MET 18 HA -0.07 0.03 0.38 -0.75 4.52 4.11 1awwA1 MET 18 HB2 -0.04 -0.08 0.08 -0.04 2.15 2.07 1awwA1 MET 18 HB3 -0.06 0.16 -0.01 -0.04 2.03 2.08 1awwA1 MET 18 HG2 0.00 0.02 0.03 -0.04 2.63 2.64 1awwA1 MET 18 HG3 0.00 0.04 0.06 -0.04 2.56 2.62 1awwA1 MET 18 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 1awwA1 PRO 19 HA -0.21 -0.04 0.20 -0.51 4.44 3.89 1awwA1 PRO 19 HB2 -0.05 0.02 -0.28 -0.04 2.28 1.94 1awwA1 PRO 19 HB3 -0.04 0.31 -0.16 -0.04 2.02 2.09 1awwA1 PRO 19 HG2 -0.03 0.04 -0.03 -0.04 2.03 1.97 1awwA1 PRO 19 HG3 -0.02 0.02 -0.09 -0.04 2.03 1.90 1awwA1 PRO 19 HD2 -0.05 0.09 0.12 -0.04 3.68 3.81 1awwA1 PRO 19 HD3 -0.05 0.07 0.10 -0.04 3.65 3.73 1awwA1 MET 20 H -0.12 -0.10 0.10 -0.55 8.47 7.80 1awwA1 MET 20 HA -0.07 0.24 0.75 -0.75 4.52 4.69 1awwA1 MET 20 HB2 -0.09 -0.18 0.16 -0.04 2.15 1.99 1awwA1 MET 20 HB3 -0.07 0.04 0.02 -0.04 2.03 1.98 1awwA1 MET 20 HG2 -0.18 0.10 -0.27 -0.04 2.63 2.23 1awwA1 MET 20 HG3 -0.11 -0.03 -0.01 -0.04 2.56 2.37 1awwA1 MET 20 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 1awwA1 ASN 21 H -0.06 -0.18 0.12 -0.55 8.53 7.87 1awwA1 ASN 21 HA -0.03 0.29 0.89 -0.75 4.76 5.16 1awwA1 ASN 21 HB2 -0.05 -0.01 0.01 -0.04 2.88 2.79 1awwA1 ASN 21 HB3 -0.04 -0.18 0.17 -0.04 2.79 2.70 1awwA1 ASN 21 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 1awwA1 ASN 21 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.70 1awwA1 ALA 22 H -0.02 -0.19 0.19 -0.55 8.40 7.83 1awwA1 ALA 22 HA 0.00 0.18 0.45 -0.75 4.34 4.22 1awwA1 ALA 22 HB3 0.01 0.05 -0.05 -0.04 1.41 1.37 1awwA1 ASN 23 H 0.02 -0.04 0.19 -0.55 8.53 8.16 1awwA1 ASN 23 HA 0.18 0.15 0.40 -0.75 4.76 4.74 1awwA1 ASN 23 HB2 -0.02 -0.17 0.22 -0.04 2.88 2.88 1awwA1 ASN 23 HB3 0.12 0.05 -0.07 -0.04 2.79 2.86 1awwA1 ASN 23 HD21 -0.04 -0.05 0.05 -0.04 7.03 6.94 1awwA1 ASN 23 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 1awwA1 ASP 24 H 0.03 -0.17 0.01 -0.55 8.40 7.73 1awwA1 ASP 24 HA 0.34 0.00 0.39 -0.75 4.63 4.61 1awwA1 ASP 24 HB2 -0.10 -0.37 0.13 -0.04 2.71 2.33 1awwA1 ASP 24 HB3 -0.34 0.33 -0.02 -0.04 2.70 2.63 1awwA1 LEU 25 H 0.33 0.22 0.33 -0.55 8.37 8.71 1awwA1 LEU 25 HA 0.06 0.24 0.71 -0.75 4.35 4.61 1awwA1 LEU 25 HB2 0.10 -0.15 0.07 -0.04 1.64 1.61 1awwA1 LEU 25 HB3 0.10 0.18 0.05 -0.04 1.64 1.93 1awwA1 LEU 25 HG 0.03 -0.01 -0.28 -0.04 1.64 1.34 1awwA1 LEU 25 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 1awwA1 LEU 25 HD23 -0.05 0.04 -0.35 -0.04 0.89 0.49 1awwA1 GLN 26 H 0.04 0.14 0.05 -0.55 8.47 8.16 1awwA1 GLN 26 HA 0.01 0.08 0.48 -0.75 4.36 4.17 1awwA1 GLN 26 HB2 0.03 0.02 0.15 -0.04 2.15 2.30 1awwA1 GLN 26 HB3 0.07 -0.07 0.24 -0.04 2.02 2.22 1awwA1 GLN 26 HG2 0.06 0.09 -0.00 -0.04 2.40 2.51 1awwA1 GLN 26 HG3 0.02 -0.01 0.07 -0.04 2.39 2.42 1awwA1 GLN 26 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1awwA1 GLN 26 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1awwA1 LEU 27 H 0.11 0.61 0.09 -0.55 8.37 8.63 1awwA1 LEU 27 HA 0.26 0.05 0.34 -0.75 4.35 4.25 1awwA1 LEU 27 HB2 0.25 0.14 0.10 -0.04 1.64 2.08 1awwA1 LEU 27 HB3 0.21 0.03 0.11 -0.04 1.64 1.95 1awwA1 LEU 27 HG -1.11 -0.05 -0.18 -0.04 1.64 0.26 1awwA1 LEU 27 HD13 0.00 0.07 -0.02 -0.04 0.93 0.95 1awwA1 LEU 27 HD23 -0.34 -0.00 -0.06 -0.04 0.89 0.45 1awwA1 ARG 28 H 0.43 0.28 0.09 -0.55 8.46 8.71 1awwA1 ARG 28 HA 0.17 -0.04 0.34 -0.75 4.34 4.06 1awwA1 ARG 28 HB2 0.18 -0.02 -0.49 -0.04 1.90 1.53 1awwA1 ARG 28 HB3 0.10 -0.05 -0.01 -0.04 1.80 1.81 1awwA1 ARG 28 HG2 0.12 0.14 0.25 -0.04 1.67 2.14 1awwA1 ARG 28 HG3 0.10 0.01 -0.05 -0.04 1.67 1.69 1awwA1 ARG 28 HD2 0.09 -0.12 0.09 -0.04 3.22 3.24 1awwA1 ARG 28 HD3 0.07 0.01 0.04 -0.04 3.22 3.30 1awwA1 LYS 29 H 0.09 0.18 0.01 -0.55 8.42 8.15 1awwA1 LYS 29 HA 0.03 0.22 0.50 -0.75 4.32 4.32 1awwA1 LYS 29 HB2 0.10 -0.11 -0.24 -0.04 1.87 1.58 1awwA1 LYS 29 HB3 0.05 -0.03 0.08 -0.04 1.79 1.85 1awwA1 LYS 29 HG2 -0.02 -0.01 -0.23 -0.04 1.46 1.15 1awwA1 LYS 29 HG3 -0.10 0.33 -0.13 -0.04 1.46 1.52 1awwA1 LYS 29 HD2 0.11 -0.08 0.03 -0.04 1.69 1.70 1awwA1 LYS 29 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1awwA1 LYS 29 HE2 -0.07 0.02 0.04 -0.04 2.99 2.94 1awwA1 LYS 29 HE3 0.03 0.05 0.09 -0.04 2.99 3.12 1awwA1 GLY 30 H -0.03 0.64 0.10 -0.55 8.43 8.58 1awwA1 GLY 30 HA2 -0.05 0.05 0.42 -0.51 4.01 3.92 1awwA1 GLY 30 HA3 -0.03 0.11 0.71 -0.51 4.01 4.30 1awwA1 ASP 31 H -0.02 -0.02 -0.74 -0.55 8.40 7.07 1awwA1 ASP 31 HA -0.10 0.10 0.45 -0.75 4.63 4.34 1awwA1 ASP 31 HB2 -0.01 -0.10 -0.17 -0.04 2.71 2.39 1awwA1 ASP 31 HB3 -0.18 0.07 -0.07 -0.04 2.70 2.48 1awwA1 GLU 32 H -0.25 0.14 0.19 -0.55 8.60 8.13 1awwA1 GLU 32 HA -0.50 0.13 0.97 -0.75 4.29 4.14 1awwA1 GLU 32 HB2 -0.11 -0.07 0.04 -0.04 2.09 1.90 1awwA1 GLU 32 HB3 -0.13 0.10 0.05 -0.04 1.99 1.96 1awwA1 GLU 32 HG2 -0.08 0.20 -0.01 -0.04 2.34 2.40 1awwA1 GLU 32 HG3 -0.14 0.04 -0.49 -0.04 2.34 1.71 1awwA1 TYR 33 H -0.06 0.67 0.29 -0.55 8.29 8.64 1awwA1 TYR 33 HA 0.23 0.14 0.90 -0.75 4.56 5.07 1awwA1 TYR 33 HB2 0.14 -0.05 -0.15 -0.04 3.06 2.97 1awwA1 TYR 33 HB3 0.16 0.21 -0.04 -0.04 2.98 3.27 1awwA1 TYR 33 HD2 0.10 -0.01 -0.23 -0.04 7.15 6.97 1awwA1 TYR 33 HE2 0.08 0.07 -0.24 -0.04 6.85 6.71 1awwA1 PHE 34 H 0.46 0.79 0.32 -0.55 8.34 9.35 1awwA1 PHE 34 HA 0.07 0.12 0.97 -0.75 4.62 5.02 1awwA1 PHE 34 HB2 0.07 0.04 0.12 -0.04 3.15 3.34 1awwA1 PHE 34 HB3 0.03 0.05 -0.04 -0.04 3.06 3.06 1awwA1 PHE 34 HD2 0.03 -0.03 -0.29 -0.04 7.28 6.95 1awwA1 PHE 34 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 1awwA1 PHE 34 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 1awwA1 ILE 35 H -0.01 0.54 0.37 -0.55 8.25 8.60 1awwA1 ILE 35 HA 0.03 -0.10 0.69 -0.75 4.18 4.04 1awwA1 ILE 35 HB -0.14 0.17 0.22 -0.04 1.89 2.11 1awwA1 ILE 35 HG12 0.11 -0.12 -0.14 -0.04 1.49 1.30 1awwA1 ILE 35 HG13 0.29 0.07 -0.19 -0.04 1.21 1.34 1awwA1 ILE 35 HG23 -0.83 -0.01 -0.04 -0.04 0.93 0.00 1awwA1 ILE 35 HD13 0.49 -0.03 -0.22 -0.04 0.88 1.08 1awwA1 LEU 36 H -0.10 0.00 0.21 -0.55 8.37 7.94 1awwA1 LEU 36 HA -0.07 0.18 0.88 -0.75 4.35 4.58 1awwA1 LEU 36 HB2 -0.06 0.29 0.23 -0.04 1.64 2.07 1awwA1 LEU 36 HB3 -0.04 0.03 0.11 -0.04 1.64 1.69 1awwA1 LEU 36 HG 0.05 -0.08 -0.55 -0.04 1.64 1.02 1awwA1 LEU 36 HD13 0.03 0.03 0.02 -0.04 0.93 0.97 1awwA1 LEU 36 HD23 0.02 0.00 -0.04 -0.04 0.89 0.82 1awwA1 GLU 37 H -0.30 -0.17 0.11 -0.55 8.60 7.70 1awwA1 GLU 37 HA -0.21 0.29 0.86 -0.75 4.29 4.48 1awwA1 GLU 37 HB2 -0.18 -0.24 0.16 -0.04 2.09 1.80 1awwA1 GLU 37 HB3 -0.18 -0.15 0.19 -0.04 1.99 1.81 1awwA1 GLU 37 HG2 -0.10 0.18 -0.15 -0.04 2.34 2.22 1awwA1 GLU 37 HG3 -0.07 0.01 0.03 -0.04 2.34 2.26 1awwA1 GLU 38 H -0.23 0.02 0.15 -0.55 8.60 8.00 1awwA1 GLU 38 HA -0.71 0.07 0.39 -0.75 4.29 3.29 1awwA1 GLU 38 HB2 -0.11 -0.00 0.20 -0.04 2.09 2.14 1awwA1 GLU 38 HB3 -0.48 0.26 0.01 -0.04 1.99 1.74 1awwA1 GLU 38 HG2 -0.10 -0.05 -0.21 -0.04 2.34 1.93 1awwA1 GLU 38 HG3 -0.09 0.00 -0.05 -0.04 2.34 2.15 1awwA1 SER 39 H 0.04 -0.04 0.18 -0.55 8.46 8.10 1awwA1 SER 39 HA 0.07 0.09 0.38 -0.75 4.49 4.28 1awwA1 SER 39 HB2 0.21 0.07 0.17 -0.04 3.95 4.36 1awwA1 SER 39 HB3 0.15 -0.08 0.18 -0.04 3.93 4.13 1awwA1 ASN 40 H 0.11 0.09 0.12 -0.55 8.53 8.31 1awwA1 ASN 40 HA 0.12 0.21 0.60 -0.75 4.76 4.94 1awwA1 ASN 40 HB2 0.07 0.00 0.11 -0.04 2.88 3.02 1awwA1 ASN 40 HB3 0.08 -0.03 0.14 -0.04 2.79 2.94 1awwA1 ASN 40 HD21 0.05 -0.02 0.07 -0.04 7.03 7.09 1awwA1 ASN 40 HD22 0.05 -0.00 0.07 -0.04 7.74 7.81 1awwA1 LEU 41 H 0.23 0.21 -0.64 -0.55 8.37 7.62 1awwA1 LEU 41 HA 0.11 0.21 0.82 -0.75 4.35 4.74 1awwA1 LEU 41 HB2 0.24 -0.04 0.10 -0.04 1.64 1.90 1awwA1 LEU 41 HB3 0.16 -0.00 -0.23 -0.04 1.64 1.53 1awwA1 LEU 41 HG 0.33 0.16 -0.19 -0.04 1.64 1.90 1awwA1 LEU 41 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.14 1awwA1 LEU 41 HD23 0.25 -0.04 -0.05 -0.04 0.89 1.01 1awwA1 PRO 42 HA -0.34 0.14 0.41 -0.51 4.44 4.13 1awwA1 PRO 42 HB2 -0.64 -0.05 0.05 -0.04 2.28 1.60 1awwA1 PRO 42 HB3 -0.30 0.03 0.16 -0.04 2.02 1.88 1awwA1 PRO 42 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 1awwA1 PRO 42 HG3 -0.06 0.09 0.11 -0.04 2.03 2.13 1awwA1 PRO 42 HD2 0.19 0.10 0.24 -0.04 3.68 4.16 1awwA1 PRO 42 HD3 0.04 0.22 0.20 -0.04 3.65 4.06 1awwA1 TRP 43 H 0.25 0.07 -0.24 -0.55 7.97 7.51 1awwA1 TRP 43 HA -0.00 -0.01 0.32 -0.75 4.62 4.18 1awwA1 TRP 43 HB2 0.14 -0.00 0.05 -0.04 3.23 3.38 1awwA1 TRP 43 HB3 0.29 0.06 -0.03 -0.04 3.23 3.50 1awwA1 TRP 43 HD1 0.01 0.00 0.05 -0.04 7.22 7.23 1awwA1 TRP 43 HE1 -0.02 0.04 0.01 -0.04 10.20 10.18 1awwA1 TRP 43 HE3 -0.00 -0.01 -0.12 -0.04 7.59 7.42 1awwA1 TRP 43 HZ2 -0.04 0.02 -0.01 -0.04 7.44 7.38 1awwA1 TRP 43 HZ3 -0.45 0.06 -0.03 -0.04 7.13 6.66 1awwA1 TRP 43 HH2 -0.14 0.04 -0.01 -0.04 7.19 7.05 1awwA1 TRP 44 H 0.34 0.07 0.10 -0.55 7.97 7.93 1awwA1 TRP 44 HA 0.07 0.16 0.77 -0.75 4.62 4.87 1awwA1 TRP 44 HB2 0.01 0.21 0.12 -0.04 3.23 3.53 1awwA1 TRP 44 HB3 -0.00 -0.20 0.05 -0.04 3.23 3.05 1awwA1 TRP 44 HD1 0.06 0.10 -0.18 -0.04 7.22 7.16 1awwA1 TRP 44 HE1 0.02 0.10 -0.11 -0.04 10.20 10.17 1awwA1 TRP 44 HE3 0.00 -0.09 -0.08 -0.04 7.59 7.38 1awwA1 TRP 44 HZ2 -0.00 0.01 -0.00 -0.04 7.44 7.40 1awwA1 TRP 44 HZ3 0.00 0.00 -0.10 -0.04 7.13 6.99 1awwA1 TRP 44 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 1awwA1 ARG 45 H 0.07 0.09 0.03 -0.55 8.46 8.09 1awwA1 ARG 45 HA -0.23 0.58 0.95 -0.75 4.34 4.89 1awwA1 ARG 45 HB2 -0.15 -0.05 -0.08 -0.04 1.90 1.59 1awwA1 ARG 45 HB3 -0.10 -0.05 0.21 -0.04 1.80 1.82 1awwA1 ARG 45 HG2 -0.12 -0.02 0.03 -0.04 1.67 1.51 1awwA1 ARG 45 HG3 -0.32 0.13 0.08 -0.04 1.67 1.52 1awwA1 ARG 45 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.10 1awwA1 ARG 45 HD3 -0.08 -0.05 -0.00 -0.04 3.22 3.05 1awwA1 ALA 46 H 0.08 0.10 -0.17 -0.55 8.40 7.86 1awwA1 ALA 46 HA 0.06 0.10 0.96 -0.75 4.34 4.70 1awwA1 ALA 46 HB3 0.19 -0.02 -0.05 -0.04 1.41 1.49 1awwA1 ARG 47 H 0.17 0.56 0.33 -0.55 8.46 8.97 1awwA1 ARG 47 HA 0.08 0.35 0.94 -0.75 4.34 4.95 1awwA1 ARG 47 HB2 0.08 -0.00 0.01 -0.04 1.90 1.96 1awwA1 ARG 47 HB3 0.04 -0.05 -0.19 -0.04 1.80 1.55 1awwA1 ARG 47 HG2 0.02 -0.04 -0.76 -0.04 1.67 0.85 1awwA1 ARG 47 HG3 0.03 -0.07 -0.46 -0.04 1.67 1.13 1awwA1 ARG 47 HD2 0.00 0.03 -0.13 -0.04 3.22 3.08 1awwA1 ARG 47 HD3 0.02 0.00 -0.12 -0.04 3.22 3.09 1awwA1 ASP 48 H 0.11 0.33 0.17 -0.55 8.40 8.46 1awwA1 ASP 48 HA 0.44 0.22 0.76 -0.75 4.63 5.29 1awwA1 ASP 48 HB2 0.27 -0.02 0.18 -0.04 2.71 3.10 1awwA1 ASP 48 HB3 0.23 0.08 -0.06 -0.04 2.70 2.91 1awwA1 LYS 49 H 0.14 0.22 0.17 -0.55 8.42 8.39 1awwA1 LYS 49 HA 0.01 0.15 0.49 -0.75 4.32 4.21 1awwA1 LYS 49 HB2 0.05 0.05 0.15 -0.04 1.87 2.08 1awwA1 LYS 49 HB3 0.05 0.00 0.09 -0.04 1.79 1.89 1awwA1 LYS 49 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1awwA1 LYS 49 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 1awwA1 LYS 49 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1awwA1 LYS 49 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1awwA1 LYS 49 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1awwA1 LYS 49 HE3 0.02 -0.00 0.04 -0.04 2.99 3.00 1awwA1 ASN 50 H 0.06 0.01 -0.27 -0.55 8.53 7.78 1awwA1 ASN 50 HA 0.01 0.18 0.54 -0.75 4.76 4.74 1awwA1 ASN 50 HB2 0.04 -0.06 0.05 -0.04 2.88 2.87 1awwA1 ASN 50 HB3 0.02 0.07 0.13 -0.04 2.79 2.96 1awwA1 ASN 50 HD21 0.03 0.02 0.03 -0.04 7.03 7.06 1awwA1 ASN 50 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 1awwA1 GLY 51 H -0.02 0.25 -0.68 -0.55 8.43 7.44 1awwA1 GLY 51 HA2 -0.05 0.04 0.20 -0.51 4.01 3.69 1awwA1 GLY 51 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 1awwA1 GLN 52 H 0.02 -0.10 -0.40 -0.55 8.47 7.44 1awwA1 GLN 52 HA 0.01 0.21 0.87 -0.75 4.36 4.69 1awwA1 GLN 52 HB2 0.03 -0.18 -0.01 -0.04 2.15 1.95 1awwA1 GLN 52 HB3 0.03 0.09 -0.05 -0.04 2.02 2.05 1awwA1 GLN 52 HG2 0.01 0.18 -0.26 -0.04 2.40 2.29 1awwA1 GLN 52 HG3 0.02 -0.04 -0.03 -0.04 2.39 2.29 1awwA1 GLN 52 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1awwA1 GLN 52 HE22 0.01 -0.00 0.04 -0.04 7.69 7.70 1awwA1 GLU 53 H 0.01 0.17 0.12 -0.55 8.60 8.36 1awwA1 GLU 53 HA 0.03 0.17 0.54 -0.75 4.29 4.27 1awwA1 GLU 53 HB2 -0.02 0.05 -0.12 -0.04 2.09 1.96 1awwA1 GLU 53 HB3 -0.00 -0.02 -0.08 -0.04 1.99 1.85 1awwA1 GLU 53 HG2 0.00 -0.04 0.14 -0.04 2.34 2.40 1awwA1 GLU 53 HG3 -0.02 0.02 -0.09 -0.04 2.34 2.21 1awwA1 GLY 54 H -0.00 0.36 0.02 -0.55 8.43 8.26 1awwA1 GLY 54 HA2 0.05 0.15 0.55 -0.51 4.01 4.25 1awwA1 GLY 54 HA3 0.10 -0.04 0.24 -0.51 4.01 3.80 1awwA1 TYR 55 H 0.29 0.03 0.23 -0.55 8.29 8.29 1awwA1 TYR 55 HA 0.21 0.52 1.03 -0.75 4.56 5.56 1awwA1 TYR 55 HB2 0.28 -0.16 0.02 -0.04 3.06 3.16 1awwA1 TYR 55 HB3 0.44 -0.04 -0.03 -0.04 2.98 3.31 1awwA1 TYR 55 HD2 0.21 -0.07 -0.38 -0.04 7.15 6.87 1awwA1 TYR 55 HE2 0.07 -0.04 -0.10 -0.04 6.85 6.75 1awwA1 ILE 56 H 0.27 0.17 0.05 -0.55 8.25 8.19 1awwA1 ILE 56 HA -0.13 0.25 0.83 -0.75 4.18 4.38 1awwA1 ILE 56 HB 0.19 -0.16 -0.01 -0.04 1.89 1.87 1awwA1 ILE 56 HG12 -0.17 0.01 -0.25 -0.04 1.49 1.04 1awwA1 ILE 56 HG13 -0.27 0.13 -0.16 -0.04 1.21 0.87 1awwA1 ILE 56 HG23 0.01 0.04 -0.18 -0.04 0.93 0.75 1awwA1 ILE 56 HD13 0.04 -0.02 -0.48 -0.04 0.88 0.38 1awwA1 PRO 57 HA -0.97 0.04 0.21 -0.51 4.44 3.21 1awwA1 PRO 57 HB2 -0.49 -0.16 0.01 -0.04 2.28 1.60 1awwA1 PRO 57 HB3 -1.93 0.03 0.04 -0.04 2.02 0.12 1awwA1 PRO 57 HG2 -1.25 0.06 0.07 -0.04 2.03 0.86 1awwA1 PRO 57 HG3 -1.50 0.06 0.04 -0.04 2.03 0.59 1awwA1 PRO 57 HD2 -0.60 0.16 0.17 -0.04 3.68 3.37 1awwA1 PRO 57 HD3 -0.55 0.15 -0.05 -0.04 3.65 3.16 1awwA1 SER 58 H -0.64 0.26 0.22 -0.55 8.46 7.76 1awwA1 SER 58 HA -0.63 0.11 0.39 -0.75 4.49 3.61 1awwA1 SER 58 HB2 -0.47 0.05 0.06 -0.04 3.95 3.56 1awwA1 SER 58 HB3 -0.68 0.15 0.28 -0.04 3.93 3.64 1awwA1 ASN 59 H -0.32 -0.02 -0.10 -0.55 8.53 7.55 1awwA1 ASN 59 HA -0.16 0.10 0.37 -0.75 4.76 4.32 1awwA1 ASN 59 HB2 -0.14 0.04 0.02 -0.04 2.88 2.76 1awwA1 ASN 59 HB3 -0.17 -0.03 0.09 -0.04 2.79 2.64 1awwA1 ASN 59 HD21 -0.22 0.04 -0.13 -0.04 7.03 6.68 1awwA1 ASN 59 HD22 -0.05 -0.01 -0.07 -0.04 7.74 7.57 1awwA1 TYR 60 H -0.07 -0.06 -0.43 -0.55 8.29 7.18 1awwA1 TYR 60 HA 0.01 -0.02 0.38 -0.75 4.56 4.17 1awwA1 TYR 60 HB2 -0.35 0.01 0.10 -0.04 3.06 2.78 1awwA1 TYR 60 HB3 -0.14 0.00 -0.03 -0.04 2.98 2.77 1awwA1 TYR 60 HD2 -0.14 -0.04 -0.04 -0.04 7.15 6.89 1awwA1 TYR 60 HE2 0.04 0.07 -0.07 -0.04 6.85 6.86 1awwA1 VAL 61 H -0.09 0.36 -0.23 -0.55 8.24 7.74 1awwA1 VAL 61 HA 0.05 0.08 0.90 -0.75 4.13 4.40 1awwA1 VAL 61 HB 0.14 0.01 0.06 -0.04 2.12 2.28 1awwA1 VAL 61 HG13 0.16 -0.06 -0.14 -0.04 0.97 0.89 1awwA1 VAL 61 HG23 -0.13 0.04 -0.12 -0.04 0.95 0.70 1awwA1 THR 62 H 0.02 0.23 0.02 -0.55 8.28 8.00 1awwA1 THR 62 HA -0.05 0.23 0.72 -0.75 4.39 4.53 1awwA1 THR 62 HB -0.06 0.14 -0.25 -0.04 4.32 4.10 1awwA1 THR 62 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.07 1awwA1 GLU 63 H -0.02 0.17 0.12 -0.55 8.60 8.33 1awwA1 GLU 63 HA 0.02 0.24 0.79 -0.75 4.29 4.58 1awwA1 GLU 63 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1awwA1 GLU 63 HB3 -0.02 0.03 -0.08 -0.04 1.99 1.88 1awwA1 GLU 63 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1awwA1 GLU 63 HG3 0.00 -0.01 0.14 -0.04 2.34 2.43 1awwA1 ALA 64 H -0.02 0.35 -0.11 -0.55 8.40 8.07 1awwA1 ALA 64 HA -0.06 0.06 -0.10 -0.75 4.34 3.48 1awwA1 ALA 64 HB3 -0.11 0.01 -0.05 -0.04 1.41 1.22 1awwA1 GLU 65 H -0.05 0.12 -0.03 -0.55 8.60 8.09 1awwA1 GLU 65 HA -0.03 0.23 0.63 -0.75 4.29 4.36 1awwA1 GLU 65 HB2 -0.04 -0.07 -0.14 -0.04 2.09 1.80 1awwA1 GLU 65 HB3 -0.03 -0.04 -0.08 -0.04 1.99 1.80 1awwA1 GLU 65 HG2 -0.04 0.32 -0.19 -0.04 2.34 2.39 1awwA1 GLU 65 HG3 -0.03 -0.03 -0.11 -0.04 2.34 2.13 1awwA1 ASP 66 H -0.02 0.23 0.00 -0.55 8.40 8.06 1awwA1 ASP 66 HA -0.02 0.12 0.81 -0.75 4.63 4.79 1awwA1 ASP 66 HB2 -0.02 0.01 -0.21 -0.04 2.71 2.45 1awwA1 ASP 66 HB3 -0.02 0.03 0.16 -0.04 2.70 2.83 1awwA1 SER 67 H -0.01 0.14 -0.05 -0.55 8.46 7.99 1awwA1 SER 67 HA -0.01 0.20 0.50 -0.75 4.49 4.43 1awwA1 SER 67 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.83 1awwA1 SER 67 HB3 -0.01 0.03 0.03 -0.04 3.93 3.95