============================================================================= 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 64.002 -8.790 -0.915 -99.200 -91.000 TYR 17 0.840 54.407 -8.413 4.512 -99.200 -91.000 TYR 33 0.840 53.799 -2.233 -3.599 -99.200 -91.000 PHE 34 1.000 50.063 5.644 -6.742 -99.200 -91.000 TRP 43 1.040 55.472 -2.742 9.965 -99.200 -91.000 TRP6 43 1.020 55.462 -4.757 8.672 -99.200 -91.000 TRP 44 1.040 55.830 3.757 5.477 -99.200 -91.000 TRP6 44 1.020 57.332 3.363 3.663 -99.200 -91.000 TYR 55 0.840 49.034 -2.070 8.889 -99.200 -91.000 TYR 60 0.840 59.483 -7.662 3.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA6 GLY 1 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 1awwA6 GLY 1 HA3 0.00 -0.13 0.23 -0.51 4.01 3.60 1awwA6 SER 2 H 0.00 0.01 0.08 -0.55 8.46 8.01 1awwA6 SER 2 HA 0.00 -0.04 0.33 -0.75 4.49 4.04 1awwA6 SER 2 HB2 0.01 0.01 -0.27 -0.04 3.95 3.66 1awwA6 SER 2 HB3 0.00 0.15 0.01 -0.04 3.93 4.05 1awwA6 MET 3 H 0.00 0.05 0.09 -0.55 8.47 8.06 1awwA6 MET 3 HA -0.00 0.17 0.42 -0.75 4.52 4.35 1awwA6 MET 3 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.24 1awwA6 MET 3 HB3 -0.00 0.21 -0.23 -0.04 2.03 1.97 1awwA6 MET 3 HG2 0.00 -0.10 -0.21 -0.04 2.63 2.29 1awwA6 MET 3 HG3 -0.00 -0.00 -0.05 -0.04 2.56 2.47 1awwA6 MET 3 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1awwA6 SER 4 H -0.00 0.19 0.08 -0.55 8.46 8.19 1awwA6 SER 4 HA -0.00 0.13 0.88 -0.75 4.49 4.74 1awwA6 SER 4 HB2 0.00 0.09 0.13 -0.04 3.95 4.13 1awwA6 SER 4 HB3 0.00 -0.07 0.09 -0.04 3.93 3.91 1awwA6 THR 5 H -0.01 0.21 0.05 -0.55 8.28 7.98 1awwA6 THR 5 HA -0.03 0.21 0.73 -0.75 4.39 4.56 1awwA6 THR 5 HB -0.02 -0.00 -0.00 -0.04 4.32 4.26 1awwA6 THR 5 HG23 -0.04 0.00 0.08 -0.04 1.22 1.22 1awwA6 SER 6 H -0.01 0.14 0.01 -0.55 8.46 8.06 1awwA6 SER 6 HA -0.01 0.16 0.92 -0.75 4.49 4.80 1awwA6 SER 6 HB2 -0.01 0.02 0.02 -0.04 3.95 3.95 1awwA6 SER 6 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 1awwA6 GLU 7 H -0.01 0.13 0.12 -0.55 8.60 8.30 1awwA6 GLU 7 HA 0.00 0.02 0.31 -0.75 4.29 3.87 1awwA6 GLU 7 HB2 -0.01 0.10 -0.46 -0.04 2.09 1.68 1awwA6 GLU 7 HB3 -0.01 0.01 0.19 -0.04 1.99 2.14 1awwA6 GLU 7 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 1awwA6 GLU 7 HG3 -0.00 0.00 -0.04 -0.04 2.34 2.25 1awwA6 LEU 8 H 0.01 0.01 -0.14 -0.55 8.37 7.70 1awwA6 LEU 8 HA 0.02 0.14 0.52 -0.75 4.35 4.28 1awwA6 LEU 8 HB2 0.00 -0.08 0.08 -0.04 1.64 1.60 1awwA6 LEU 8 HB3 0.07 0.11 0.01 -0.04 1.64 1.79 1awwA6 LEU 8 HG -0.02 -0.14 -0.46 -0.04 1.64 0.98 1awwA6 LEU 8 HD13 -0.11 0.00 -0.06 -0.04 0.93 0.73 1awwA6 LEU 8 HD23 0.00 0.07 -0.04 -0.04 0.89 0.88 1awwA6 LYS 9 H 0.03 0.23 0.22 -0.55 8.42 8.34 1awwA6 LYS 9 HA 0.03 0.10 0.60 -0.75 4.32 4.28 1awwA6 LYS 9 HB2 -0.07 0.05 0.14 -0.04 1.87 1.95 1awwA6 LYS 9 HB3 -0.09 -0.01 0.17 -0.04 1.79 1.81 1awwA6 LYS 9 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 1awwA6 LYS 9 HG3 -0.05 0.09 0.01 -0.04 1.46 1.47 1awwA6 LYS 9 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 1awwA6 LYS 9 HD3 -0.16 0.02 0.05 -0.04 1.68 1.54 1awwA6 LYS 9 HE2 -0.09 0.00 0.06 -0.04 2.99 2.92 1awwA6 LYS 9 HE3 -0.06 -0.04 0.11 -0.04 2.99 2.96 1awwA6 LYS 10 H -0.03 0.21 0.28 -0.55 8.42 8.32 1awwA6 LYS 10 HA -0.01 -0.01 0.72 -0.75 4.32 4.27 1awwA6 LYS 10 HB2 -0.34 0.20 0.28 -0.04 1.87 1.98 1awwA6 LYS 10 HB3 -0.28 0.09 -0.07 -0.04 1.79 1.49 1awwA6 LYS 10 HG2 -0.07 -0.14 -0.00 -0.04 1.46 1.20 1awwA6 LYS 10 HG3 -0.14 0.01 -0.04 -0.04 1.46 1.26 1awwA6 LYS 10 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 1awwA6 LYS 10 HD3 0.06 0.03 -0.33 -0.04 1.68 1.40 1awwA6 LYS 10 HE2 -0.01 -0.10 0.17 -0.04 2.99 3.00 1awwA6 LYS 10 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.90 1awwA6 VAL 11 H -0.00 0.44 0.25 -0.55 8.24 8.37 1awwA6 VAL 11 HA 0.05 -0.14 0.69 -0.75 4.13 3.98 1awwA6 VAL 11 HB 0.29 0.10 0.09 -0.04 2.12 2.56 1awwA6 VAL 11 HG13 0.12 -0.05 -0.05 -0.04 0.97 0.95 1awwA6 VAL 11 HG23 0.41 -0.05 -0.27 -0.04 0.95 1.00 1awwA6 VAL 12 H 0.08 0.11 -0.60 -0.55 8.24 7.28 1awwA6 VAL 12 HA -0.07 0.17 0.74 -0.75 4.13 4.21 1awwA6 VAL 12 HB 0.00 -0.03 -0.28 -0.04 2.12 1.78 1awwA6 VAL 12 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 1awwA6 VAL 12 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 1awwA6 ALA 13 H -0.01 0.42 0.14 -0.55 8.40 8.41 1awwA6 ALA 13 HA 0.23 0.16 0.92 -0.75 4.34 4.89 1awwA6 ALA 13 HB3 0.24 -0.08 -0.16 -0.04 1.41 1.37 1awwA6 LEU 14 H 0.01 0.68 0.45 -0.55 8.37 8.96 1awwA6 LEU 14 HA -0.34 0.06 0.88 -0.75 4.35 4.19 1awwA6 LEU 14 HB2 -0.25 0.11 0.22 -0.04 1.64 1.68 1awwA6 LEU 14 HB3 -0.74 -0.10 0.06 -0.04 1.64 0.82 1awwA6 LEU 14 HG -0.08 -0.12 -0.37 -0.04 1.64 1.03 1awwA6 LEU 14 HD13 -0.06 -0.02 -0.29 -0.04 0.93 0.51 1awwA6 LEU 14 HD23 -0.15 -0.03 -0.09 -0.04 0.89 0.58 1awwA6 TYR 15 H 0.05 0.19 0.27 -0.55 8.29 8.25 1awwA6 TYR 15 HA 0.04 0.09 0.63 -0.75 4.56 4.57 1awwA6 TYR 15 HB2 -0.22 -0.01 -0.04 -0.04 3.06 2.75 1awwA6 TYR 15 HB3 0.02 -0.04 0.09 -0.04 2.98 3.00 1awwA6 TYR 15 HD2 -0.28 -0.05 -0.01 -0.04 7.15 6.78 1awwA6 TYR 15 HE2 -0.12 -0.02 -0.02 -0.04 6.85 6.65 1awwA6 ASP 16 H 0.28 0.10 0.05 -0.55 8.40 8.29 1awwA6 ASP 16 HA 0.22 0.04 0.29 -0.75 4.63 4.42 1awwA6 ASP 16 HB2 0.17 0.00 0.10 -0.04 2.71 2.94 1awwA6 ASP 16 HB3 0.14 -0.00 -0.02 -0.04 2.70 2.78 1awwA6 TYR 17 H 0.19 0.21 -0.17 -0.55 8.29 7.97 1awwA6 TYR 17 HA 0.04 0.08 0.43 -0.75 4.56 4.35 1awwA6 TYR 17 HB2 -0.12 0.17 -0.24 -0.04 3.06 2.83 1awwA6 TYR 17 HB3 -0.05 -0.04 -0.06 -0.04 2.98 2.80 1awwA6 TYR 17 HD2 -0.11 0.06 0.05 -0.04 7.15 7.10 1awwA6 TYR 17 HE2 0.10 -0.06 -0.05 -0.04 6.85 6.80 1awwA6 MET 18 H -0.04 0.05 0.03 -0.55 8.47 7.98 1awwA6 MET 18 HA -0.08 0.02 0.40 -0.75 4.52 4.10 1awwA6 MET 18 HB2 -0.06 0.09 0.09 -0.04 2.15 2.23 1awwA6 MET 18 HB3 -0.02 -0.05 0.12 -0.04 2.03 2.04 1awwA6 MET 18 HG2 -0.04 -0.11 0.04 -0.04 2.63 2.48 1awwA6 MET 18 HG3 -0.12 0.09 -0.18 -0.04 2.56 2.31 1awwA6 MET 18 HE3 -0.02 -0.01 -0.03 -0.04 2.10 1.99 1awwA6 PRO 19 HA -0.22 -0.02 0.33 -0.51 4.44 4.02 1awwA6 PRO 19 HB2 -0.07 0.01 -0.20 -0.04 2.28 1.99 1awwA6 PRO 19 HB3 -0.07 0.17 0.05 -0.04 2.02 2.14 1awwA6 PRO 19 HG2 -0.04 0.04 0.01 -0.04 2.03 1.99 1awwA6 PRO 19 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 1awwA6 PRO 19 HD2 -0.06 0.10 0.16 -0.04 3.68 3.84 1awwA6 PRO 19 HD3 -0.06 0.07 0.19 -0.04 3.65 3.80 1awwA6 MET 20 H -0.11 -0.14 0.12 -0.55 8.47 7.80 1awwA6 MET 20 HA -0.08 0.27 0.81 -0.75 4.52 4.77 1awwA6 MET 20 HB2 -0.07 -0.21 0.19 -0.04 2.15 2.02 1awwA6 MET 20 HB3 -0.06 0.05 0.02 -0.04 2.03 2.01 1awwA6 MET 20 HG2 -0.13 0.18 -0.25 -0.04 2.63 2.39 1awwA6 MET 20 HG3 -0.16 -0.05 -0.04 -0.04 2.56 2.27 1awwA6 MET 20 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.02 1awwA6 ASN 21 H -0.05 -0.12 0.13 -0.55 8.53 7.94 1awwA6 ASN 21 HA -0.03 0.27 0.82 -0.75 4.76 5.07 1awwA6 ASN 21 HB2 -0.03 -0.12 0.18 -0.04 2.88 2.87 1awwA6 ASN 21 HB3 -0.02 0.08 0.06 -0.04 2.79 2.87 1awwA6 ASN 21 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.92 1awwA6 ASN 21 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 1awwA6 ALA 22 H -0.02 -0.01 0.06 -0.55 8.40 7.88 1awwA6 ALA 22 HA -0.03 0.16 0.41 -0.75 4.34 4.12 1awwA6 ALA 22 HB3 -0.02 0.06 0.02 -0.04 1.41 1.43 1awwA6 ASN 23 H -0.03 0.01 0.07 -0.55 8.53 8.04 1awwA6 ASN 23 HA -0.12 0.25 0.68 -0.75 4.76 4.82 1awwA6 ASN 23 HB2 0.07 -0.20 0.01 -0.04 2.88 2.72 1awwA6 ASN 23 HB3 0.18 -0.01 -0.02 -0.04 2.79 2.90 1awwA6 ASN 23 HD21 0.05 -0.14 -0.12 -0.04 7.03 6.77 1awwA6 ASN 23 HD22 0.04 0.06 -0.04 -0.04 7.74 7.76 1awwA6 ASP 24 H 0.05 -0.04 0.19 -0.55 8.40 8.05 1awwA6 ASP 24 HA 0.25 -0.09 0.47 -0.75 4.63 4.51 1awwA6 ASP 24 HB2 -0.07 -0.31 0.22 -0.04 2.71 2.51 1awwA6 ASP 24 HB3 -0.11 0.30 -0.12 -0.04 2.70 2.73 1awwA6 LEU 25 H 0.13 0.33 0.27 -0.55 8.37 8.55 1awwA6 LEU 25 HA -0.00 0.04 0.39 -0.75 4.35 4.03 1awwA6 LEU 25 HB2 0.02 -0.10 -0.10 -0.04 1.64 1.42 1awwA6 LEU 25 HB3 -0.01 0.15 0.01 -0.04 1.64 1.75 1awwA6 LEU 25 HG -0.03 0.01 -0.39 -0.04 1.64 1.18 1awwA6 LEU 25 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 1awwA6 LEU 25 HD23 -0.09 -0.06 -0.46 -0.04 0.89 0.23 1awwA6 GLN 26 H 0.01 0.09 0.11 -0.55 8.47 8.13 1awwA6 GLN 26 HA -0.01 0.02 0.34 -0.75 4.36 3.96 1awwA6 GLN 26 HB2 0.05 0.03 0.09 -0.04 2.15 2.27 1awwA6 GLN 26 HB3 0.01 0.00 0.16 -0.04 2.02 2.16 1awwA6 GLN 26 HG2 0.07 -0.07 0.10 -0.04 2.40 2.46 1awwA6 GLN 26 HG3 0.10 -0.00 0.11 -0.04 2.39 2.55 1awwA6 GLN 26 HE21 0.03 0.03 0.03 -0.04 6.97 7.02 1awwA6 GLN 26 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1awwA6 LEU 27 H 0.08 0.34 0.19 -0.55 8.37 8.43 1awwA6 LEU 27 HA 0.02 0.08 0.40 -0.75 4.35 4.09 1awwA6 LEU 27 HB2 0.23 0.07 0.12 -0.04 1.64 2.03 1awwA6 LEU 27 HB3 0.20 0.05 0.13 -0.04 1.64 1.98 1awwA6 LEU 27 HG -0.42 0.03 -0.17 -0.04 1.64 1.03 1awwA6 LEU 27 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1awwA6 LEU 27 HD23 -0.18 -0.03 -0.10 -0.04 0.89 0.54 1awwA6 ARG 28 H 0.35 0.26 0.10 -0.55 8.46 8.61 1awwA6 ARG 28 HA 0.17 -0.05 0.30 -0.75 4.34 4.00 1awwA6 ARG 28 HB2 0.19 0.12 -0.66 -0.04 1.90 1.51 1awwA6 ARG 28 HB3 0.12 -0.05 -0.13 -0.04 1.80 1.69 1awwA6 ARG 28 HG2 0.07 -0.06 0.07 -0.04 1.67 1.71 1awwA6 ARG 28 HG3 0.10 -0.01 0.13 -0.04 1.67 1.85 1awwA6 ARG 28 HD2 0.07 -0.02 -0.06 -0.04 3.22 3.17 1awwA6 ARG 28 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 1awwA6 LYS 29 H 0.08 0.19 -0.01 -0.55 8.42 8.12 1awwA6 LYS 29 HA -0.01 0.23 0.46 -0.75 4.32 4.25 1awwA6 LYS 29 HB2 0.05 -0.11 -0.30 -0.04 1.87 1.47 1awwA6 LYS 29 HB3 0.03 -0.04 0.06 -0.04 1.79 1.80 1awwA6 LYS 29 HG2 -0.08 0.05 -0.20 -0.04 1.46 1.19 1awwA6 LYS 29 HG3 -0.15 0.36 -0.03 -0.04 1.46 1.61 1awwA6 LYS 29 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.61 1awwA6 LYS 29 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 1awwA6 LYS 29 HE2 -0.03 0.07 0.04 -0.04 2.99 3.02 1awwA6 LYS 29 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1awwA6 GLY 30 H -0.05 0.70 0.12 -0.55 8.43 8.66 1awwA6 GLY 30 HA2 -0.06 0.04 0.40 -0.51 4.01 3.89 1awwA6 GLY 30 HA3 -0.04 0.11 0.70 -0.51 4.01 4.27 1awwA6 ASP 31 H -0.03 -0.03 -0.72 -0.55 8.40 7.07 1awwA6 ASP 31 HA -0.14 0.11 0.47 -0.75 4.63 4.32 1awwA6 ASP 31 HB2 -0.05 0.01 -0.06 -0.04 2.71 2.57 1awwA6 ASP 31 HB3 -0.07 -0.07 -0.18 -0.04 2.70 2.34 1awwA6 GLU 32 H -0.38 0.14 0.18 -0.55 8.60 7.99 1awwA6 GLU 32 HA -0.47 0.10 0.93 -0.75 4.29 4.09 1awwA6 GLU 32 HB2 -0.27 -0.06 0.05 -0.04 2.09 1.77 1awwA6 GLU 32 HB3 -0.20 0.07 0.10 -0.04 1.99 1.93 1awwA6 GLU 32 HG2 -0.12 0.34 0.02 -0.04 2.34 2.53 1awwA6 GLU 32 HG3 -0.16 0.02 -0.56 -0.04 2.34 1.61 1awwA6 TYR 33 H -0.09 0.63 0.33 -0.55 8.29 8.61 1awwA6 TYR 33 HA -0.04 0.13 0.82 -0.75 4.56 4.72 1awwA6 TYR 33 HB2 0.09 -0.08 -0.17 -0.04 3.06 2.86 1awwA6 TYR 33 HB3 0.10 0.24 -0.02 -0.04 2.98 3.26 1awwA6 TYR 33 HD2 0.07 -0.03 -0.26 -0.04 7.15 6.89 1awwA6 TYR 33 HE2 0.06 0.08 -0.32 -0.04 6.85 6.63 1awwA6 PHE 34 H 0.33 0.84 0.33 -0.55 8.34 9.29 1awwA6 PHE 34 HA 0.07 0.20 1.09 -0.75 4.62 5.23 1awwA6 PHE 34 HB2 0.08 0.04 0.14 -0.04 3.15 3.37 1awwA6 PHE 34 HB3 0.05 0.02 -0.02 -0.04 3.06 3.08 1awwA6 PHE 34 HD2 0.04 0.14 -0.09 -0.04 7.28 7.33 1awwA6 PHE 34 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1awwA6 PHE 34 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 1awwA6 ILE 35 H 0.17 0.88 0.08 -0.55 8.25 8.84 1awwA6 ILE 35 HA 0.15 -0.03 0.63 -0.75 4.18 4.17 1awwA6 ILE 35 HB -0.04 -0.07 -0.07 -0.04 1.89 1.66 1awwA6 ILE 35 HG12 0.04 -0.11 -0.42 -0.04 1.49 0.96 1awwA6 ILE 35 HG13 -0.23 0.09 -0.21 -0.04 1.21 0.82 1awwA6 ILE 35 HG23 -0.23 -0.03 -0.09 -0.04 0.93 0.54 1awwA6 ILE 35 HD13 0.25 -0.01 -0.25 -0.04 0.88 0.83 1awwA6 LEU 36 H 0.10 0.03 -0.00 -0.55 8.37 7.96 1awwA6 LEU 36 HA 0.04 0.19 0.78 -0.75 4.35 4.61 1awwA6 LEU 36 HB2 0.08 0.17 0.15 -0.04 1.64 2.00 1awwA6 LEU 36 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 1awwA6 LEU 36 HG 0.04 -0.01 0.03 -0.04 1.64 1.67 1awwA6 LEU 36 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1awwA6 LEU 36 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.79 1awwA6 GLU 37 H 0.05 -0.12 0.02 -0.55 8.60 8.01 1awwA6 GLU 37 HA 0.01 0.29 0.83 -0.75 4.29 4.66 1awwA6 GLU 37 HB2 0.11 -0.07 0.04 -0.04 2.09 2.14 1awwA6 GLU 37 HB3 0.11 -0.14 0.18 -0.04 1.99 2.11 1awwA6 GLU 37 HG2 0.04 0.19 0.06 -0.04 2.34 2.59 1awwA6 GLU 37 HG3 0.08 0.03 0.02 -0.04 2.34 2.43 1awwA6 GLU 38 H 0.02 0.03 0.13 -0.55 8.60 8.23 1awwA6 GLU 38 HA -0.39 0.08 0.37 -0.75 4.29 3.61 1awwA6 GLU 38 HB2 -0.17 0.03 0.19 -0.04 2.09 2.09 1awwA6 GLU 38 HB3 -0.22 0.23 -0.02 -0.04 1.99 1.93 1awwA6 GLU 38 HG2 -0.05 -0.14 -0.33 -0.04 2.34 1.79 1awwA6 GLU 38 HG3 -0.04 0.01 -0.10 -0.04 2.34 2.17 1awwA6 SER 39 H 0.14 -0.05 0.17 -0.55 8.46 8.17 1awwA6 SER 39 HA 0.08 0.09 0.38 -0.75 4.49 4.28 1awwA6 SER 39 HB2 0.23 0.08 0.13 -0.04 3.95 4.35 1awwA6 SER 39 HB3 0.13 -0.08 0.20 -0.04 3.93 4.14 1awwA6 ASN 40 H 0.10 0.09 0.14 -0.55 8.53 8.31 1awwA6 ASN 40 HA 0.10 0.22 0.60 -0.75 4.76 4.93 1awwA6 ASN 40 HB2 0.06 -0.03 0.13 -0.04 2.88 3.00 1awwA6 ASN 40 HB3 0.07 -0.01 0.11 -0.04 2.79 2.91 1awwA6 ASN 40 HD21 0.05 -0.03 0.10 -0.04 7.03 7.11 1awwA6 ASN 40 HD22 0.04 0.00 0.06 -0.04 7.74 7.80 1awwA6 LEU 41 H 0.21 0.05 -0.62 -0.55 8.37 7.46 1awwA6 LEU 41 HA 0.09 0.25 0.91 -0.75 4.35 4.85 1awwA6 LEU 41 HB2 0.19 -0.06 0.08 -0.04 1.64 1.81 1awwA6 LEU 41 HB3 0.12 0.02 -0.07 -0.04 1.64 1.66 1awwA6 LEU 41 HG 0.26 0.02 -0.05 -0.04 1.64 1.84 1awwA6 LEU 41 HD13 0.23 -0.05 -0.00 -0.04 0.93 1.06 1awwA6 LEU 41 HD23 0.14 -0.04 -0.01 -0.04 0.89 0.94 1awwA6 PRO 42 HA -0.33 0.16 0.43 -0.51 4.44 4.19 1awwA6 PRO 42 HB2 -1.00 -0.07 0.07 -0.04 2.28 1.24 1awwA6 PRO 42 HB3 -0.42 0.04 0.17 -0.04 2.02 1.78 1awwA6 PRO 42 HG2 -0.22 0.03 0.12 -0.04 2.03 1.92 1awwA6 PRO 42 HG3 -0.15 0.10 0.11 -0.04 2.03 2.06 1awwA6 PRO 42 HD2 0.11 0.08 0.22 -0.04 3.68 4.06 1awwA6 PRO 42 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 1awwA6 TRP 43 H -0.07 0.07 -0.15 -0.55 7.97 7.27 1awwA6 TRP 43 HA -0.38 0.14 0.19 -0.75 4.62 3.81 1awwA6 TRP 43 HB2 -0.17 0.01 0.05 -0.04 3.23 3.09 1awwA6 TRP 43 HB3 -0.13 -0.04 -0.05 -0.04 3.23 2.96 1awwA6 TRP 43 HD1 -0.16 0.01 0.05 -0.04 7.22 7.08 1awwA6 TRP 43 HE1 -0.14 0.05 0.01 -0.04 10.20 10.09 1awwA6 TRP 43 HE3 -0.11 -0.07 -0.17 -0.04 7.59 7.20 1awwA6 TRP 43 HZ2 -0.14 0.04 -0.00 -0.04 7.44 7.29 1awwA6 TRP 43 HZ3 -0.47 0.09 -0.04 -0.04 7.13 6.66 1awwA6 TRP 43 HH2 -0.32 0.06 -0.01 -0.04 7.19 6.87 1awwA6 TRP 44 H -0.00 0.23 0.34 -0.55 7.97 8.00 1awwA6 TRP 44 HA 0.17 0.12 0.83 -0.75 4.62 4.99 1awwA6 TRP 44 HB2 0.09 0.02 0.03 -0.04 3.23 3.32 1awwA6 TRP 44 HB3 0.09 -0.11 -0.04 -0.04 3.23 3.12 1awwA6 TRP 44 HD1 0.08 -0.06 -0.35 -0.04 7.22 6.86 1awwA6 TRP 44 HE1 0.01 0.13 -0.09 -0.04 10.20 10.22 1awwA6 TRP 44 HE3 0.04 -0.10 -0.09 -0.04 7.59 7.39 1awwA6 TRP 44 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.34 1awwA6 TRP 44 HZ3 0.02 -0.00 -0.12 -0.04 7.13 6.98 1awwA6 TRP 44 HH2 -0.01 0.05 -0.05 -0.04 7.19 7.13 1awwA6 ARG 45 H 0.31 0.06 0.07 -0.55 8.46 8.34 1awwA6 ARG 45 HA 0.07 0.38 0.55 -0.75 4.34 4.59 1awwA6 ARG 45 HB2 0.14 -0.06 0.09 -0.04 1.90 2.03 1awwA6 ARG 45 HB3 0.09 -0.04 0.21 -0.04 1.80 2.02 1awwA6 ARG 45 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.64 1awwA6 ARG 45 HG3 -0.04 0.03 -0.03 -0.04 1.67 1.59 1awwA6 ARG 45 HD2 -0.24 -0.01 -0.25 -0.04 3.22 2.68 1awwA6 ARG 45 HD3 -0.04 -0.02 -0.09 -0.04 3.22 3.04 1awwA6 ALA 46 H 0.24 0.42 -0.40 -0.55 8.40 8.12 1awwA6 ALA 46 HA 0.17 -0.03 0.78 -0.75 4.34 4.51 1awwA6 ALA 46 HB3 0.26 -0.03 -0.16 -0.04 1.41 1.44 1awwA6 ARG 47 H 0.21 0.53 0.37 -0.55 8.46 9.02 1awwA6 ARG 47 HA 0.11 0.29 0.96 -0.75 4.34 4.95 1awwA6 ARG 47 HB2 0.17 0.00 0.08 -0.04 1.90 2.11 1awwA6 ARG 47 HB3 0.12 -0.08 -0.05 -0.04 1.80 1.76 1awwA6 ARG 47 HG2 0.05 -0.09 -0.75 -0.04 1.67 0.84 1awwA6 ARG 47 HG3 0.07 -0.01 -0.25 -0.04 1.67 1.44 1awwA6 ARG 47 HD2 0.03 0.02 -0.09 -0.04 3.22 3.14 1awwA6 ARG 47 HD3 0.04 0.02 -0.09 -0.04 3.22 3.14 1awwA6 ASP 48 H 0.15 0.27 0.25 -0.55 8.40 8.52 1awwA6 ASP 48 HA 0.42 0.23 0.73 -0.75 4.63 5.26 1awwA6 ASP 48 HB2 0.25 -0.02 0.20 -0.04 2.71 3.10 1awwA6 ASP 48 HB3 0.23 0.13 0.02 -0.04 2.70 3.03 1awwA6 LYS 49 H 0.14 0.22 0.14 -0.55 8.42 8.36 1awwA6 LYS 49 HA 0.15 0.19 0.61 -0.75 4.32 4.51 1awwA6 LYS 49 HB2 0.06 -0.01 0.15 -0.04 1.87 2.03 1awwA6 LYS 49 HB3 0.06 0.02 0.17 -0.04 1.79 2.00 1awwA6 LYS 49 HG2 0.10 0.04 -0.06 -0.04 1.46 1.50 1awwA6 LYS 49 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1awwA6 LYS 49 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1awwA6 LYS 49 HD3 0.07 0.00 0.09 -0.04 1.68 1.81 1awwA6 LYS 49 HE2 0.20 0.03 -0.04 -0.04 2.99 3.13 1awwA6 LYS 49 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1awwA6 ASN 50 H 0.10 -0.08 -0.48 -0.55 8.53 7.52 1awwA6 ASN 50 HA 0.05 0.25 0.85 -0.75 4.76 5.16 1awwA6 ASN 50 HB2 0.06 -0.09 0.03 -0.04 2.88 2.84 1awwA6 ASN 50 HB3 0.04 0.06 -0.00 -0.04 2.79 2.85 1awwA6 ASN 50 HD21 0.04 0.02 -0.02 -0.04 7.03 7.02 1awwA6 ASN 50 HD22 0.04 0.01 -0.04 -0.04 7.74 7.72 1awwA6 GLY 51 H 0.07 -0.10 -0.00 -0.55 8.43 7.86 1awwA6 GLY 51 HA2 0.03 0.05 0.22 -0.51 4.01 3.80 1awwA6 GLY 51 HA3 0.02 0.24 0.85 -0.51 4.01 4.61 1awwA6 GLN 52 H 0.06 -0.13 0.13 -0.55 8.47 7.99 1awwA6 GLN 52 HA 0.01 0.22 0.89 -0.75 4.36 4.73 1awwA6 GLN 52 HB2 0.03 -0.15 0.01 -0.04 2.15 2.00 1awwA6 GLN 52 HB3 0.01 0.12 -0.05 -0.04 2.02 2.06 1awwA6 GLN 52 HG2 0.01 0.13 -0.41 -0.04 2.40 2.10 1awwA6 GLN 52 HG3 0.01 -0.02 -0.12 -0.04 2.39 2.22 1awwA6 GLN 52 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 1awwA6 GLN 52 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1awwA6 GLU 53 H 0.00 0.15 0.12 -0.55 8.60 8.33 1awwA6 GLU 53 HA 0.04 0.17 0.54 -0.75 4.29 4.30 1awwA6 GLU 53 HB2 0.00 0.09 -0.06 -0.04 2.09 2.07 1awwA6 GLU 53 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.91 1awwA6 GLU 53 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1awwA6 GLU 53 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 1awwA6 GLY 54 H -0.00 0.51 0.10 -0.55 8.43 8.49 1awwA6 GLY 54 HA2 -0.24 0.09 0.47 -0.51 4.01 3.82 1awwA6 GLY 54 HA3 -0.06 0.02 0.29 -0.51 4.01 3.75 1awwA6 TYR 55 H -0.04 0.11 0.11 -0.55 8.29 7.92 1awwA6 TYR 55 HA 0.17 0.33 0.54 -0.75 4.56 4.84 1awwA6 TYR 55 HB2 0.13 -0.10 0.08 -0.04 3.06 3.14 1awwA6 TYR 55 HB3 0.36 -0.04 0.02 -0.04 2.98 3.27 1awwA6 TYR 55 HD2 0.03 -0.05 -0.23 -0.04 7.15 6.87 1awwA6 TYR 55 HE2 -0.02 0.00 -0.10 -0.04 6.85 6.69 1awwA6 ILE 56 H 0.34 -0.07 0.21 -0.55 8.25 8.18 1awwA6 ILE 56 HA -0.03 0.23 0.70 -0.75 4.18 4.33 1awwA6 ILE 56 HB 0.16 -0.19 0.19 -0.04 1.89 2.01 1awwA6 ILE 56 HG12 0.10 0.12 -0.69 -0.04 1.49 0.98 1awwA6 ILE 56 HG13 0.11 -0.08 -0.17 -0.04 1.21 1.02 1awwA6 ILE 56 HG23 -0.12 0.03 -0.18 -0.04 0.93 0.61 1awwA6 ILE 56 HD13 -0.25 0.06 -0.04 -0.04 0.88 0.61 1awwA6 PRO 57 HA -1.71 -0.05 0.19 -0.51 4.44 2.36 1awwA6 PRO 57 HB2 -0.53 -0.14 0.07 -0.04 2.28 1.64 1awwA6 PRO 57 HB3 -1.81 0.04 0.08 -0.04 2.02 0.29 1awwA6 PRO 57 HG2 -1.31 0.08 0.07 -0.04 2.03 0.83 1awwA6 PRO 57 HG3 -1.45 0.06 0.04 -0.04 2.03 0.64 1awwA6 PRO 57 HD2 -0.37 0.22 0.13 -0.04 3.68 3.62 1awwA6 PRO 57 HD3 -0.01 0.08 -0.02 -0.04 3.65 3.66 1awwA6 SER 58 H -1.01 0.04 0.16 -0.55 8.46 7.10 1awwA6 SER 58 HA -1.13 0.11 0.38 -0.75 4.49 3.09 1awwA6 SER 58 HB2 -0.55 0.14 0.25 -0.04 3.95 3.76 1awwA6 SER 58 HB3 -0.40 -0.20 0.22 -0.04 3.93 3.51 1awwA6 ASN 59 H -0.36 -0.04 -0.20 -0.55 8.53 7.39 1awwA6 ASN 59 HA -0.10 0.10 0.39 -0.75 4.76 4.40 1awwA6 ASN 59 HB2 -0.12 0.04 0.02 -0.04 2.88 2.78 1awwA6 ASN 59 HB3 -0.16 -0.04 0.09 -0.04 2.79 2.63 1awwA6 ASN 59 HD21 -0.18 0.04 -0.11 -0.04 7.03 6.73 1awwA6 ASN 59 HD22 0.03 -0.01 -0.07 -0.04 7.74 7.66 1awwA6 TYR 60 H -0.09 -0.02 -0.34 -0.55 8.29 7.28 1awwA6 TYR 60 HA 0.01 -0.03 0.38 -0.75 4.56 4.17 1awwA6 TYR 60 HB2 -0.41 0.08 0.15 -0.04 3.06 2.83 1awwA6 TYR 60 HB3 -0.17 -0.01 -0.02 -0.04 2.98 2.75 1awwA6 TYR 60 HD2 -0.17 -0.03 -0.05 -0.04 7.15 6.87 1awwA6 TYR 60 HE2 -0.01 0.11 -0.09 -0.04 6.85 6.82 1awwA6 VAL 61 H -0.11 0.33 -0.35 -0.55 8.24 7.57 1awwA6 VAL 61 HA 0.09 0.10 0.90 -0.75 4.13 4.45 1awwA6 VAL 61 HB 0.25 0.01 0.06 -0.04 2.12 2.39 1awwA6 VAL 61 HG13 0.07 -0.05 -0.18 -0.04 0.97 0.77 1awwA6 VAL 61 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.74 1awwA6 THR 62 H 0.12 0.23 0.01 -0.55 8.28 8.09 1awwA6 THR 62 HA 0.11 0.22 0.68 -0.75 4.39 4.66 1awwA6 THR 62 HB 0.01 0.16 -0.28 -0.04 4.32 4.17 1awwA6 THR 62 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1awwA6 GLU 63 H 0.03 0.19 0.13 -0.55 8.60 8.40 1awwA6 GLU 63 HA 0.02 0.24 0.77 -0.75 4.29 4.56 1awwA6 GLU 63 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 1awwA6 GLU 63 HB3 -0.00 -0.06 0.16 -0.04 1.99 2.05 1awwA6 GLU 63 HG2 -0.02 -0.25 0.07 -0.04 2.34 2.10 1awwA6 GLU 63 HG3 -0.01 0.13 0.16 -0.04 2.34 2.57 1awwA6 ALA 64 H -0.02 0.35 0.03 -0.55 8.40 8.21 1awwA6 ALA 64 HA -0.07 0.09 -0.22 -0.75 4.34 3.39 1awwA6 ALA 64 HB3 -0.10 0.01 -0.07 -0.04 1.41 1.21 1awwA6 GLU 65 H -0.03 -0.21 -0.61 -0.55 8.60 7.21 1awwA6 GLU 65 HA -0.04 0.27 0.81 -0.75 4.29 4.57 1awwA6 GLU 65 HB2 -0.03 -0.11 0.00 -0.04 2.09 1.92 1awwA6 GLU 65 HB3 -0.02 0.01 -0.08 -0.04 1.99 1.85 1awwA6 GLU 65 HG2 -0.04 0.09 -0.07 -0.04 2.34 2.28 1awwA6 GLU 65 HG3 -0.05 -0.05 -0.49 -0.04 2.34 1.71 1awwA6 ASP 66 H -0.02 -0.12 -0.01 -0.55 8.40 7.70 1awwA6 ASP 66 HA -0.01 -0.01 0.33 -0.75 4.63 4.18 1awwA6 ASP 66 HB2 -0.01 0.04 -0.25 -0.04 2.71 2.44 1awwA6 ASP 66 HB3 -0.02 0.17 0.18 -0.04 2.70 2.99 1awwA6 SER 67 H -0.01 0.01 -0.22 -0.55 8.46 7.68 1awwA6 SER 67 HA -0.01 0.28 0.61 -0.75 4.49 4.62 1awwA6 SER 67 HB2 -0.01 -0.06 -0.02 -0.04 3.95 3.81 1awwA6 SER 67 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91