============================================================================= 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 64.130 -9.285 -0.275 -99.200 -91.000 TYR 17 0.840 53.799 -8.920 4.268 -99.200 -91.000 TYR 33 0.840 53.678 -2.251 -2.999 -99.200 -91.000 PHE 34 1.000 50.019 5.516 -6.585 -99.200 -91.000 TRP 43 1.040 54.731 -3.893 9.833 -99.200 -91.000 TRP6 43 1.020 54.430 -5.653 8.239 -99.200 -91.000 TRP 44 1.040 55.587 3.569 5.568 -99.200 -91.000 TRP6 44 1.020 56.840 3.784 3.543 -99.200 -91.000 TYR 55 0.840 48.662 -0.917 8.471 -99.200 -91.000 TYR 60 0.840 60.501 -7.384 3.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA18 GLY 1 HA2 0.00 -0.01 0.12 -0.51 4.01 3.62 1awwA18 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 1awwA18 SER 2 H 0.00 0.14 -0.00 -0.55 8.46 8.05 1awwA18 SER 2 HA 0.00 0.16 0.79 -0.75 4.49 4.68 1awwA18 SER 2 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 1awwA18 SER 2 HB3 0.00 0.00 0.23 -0.04 3.93 4.13 1awwA18 MET 3 H 0.00 0.30 -0.11 -0.55 8.47 8.11 1awwA18 MET 3 HA -0.00 0.13 0.57 -0.75 4.52 4.46 1awwA18 MET 3 HB2 -0.00 -0.00 0.14 -0.04 2.15 2.24 1awwA18 MET 3 HB3 -0.00 0.08 -0.26 -0.04 2.03 1.80 1awwA18 MET 3 HG2 -0.00 0.00 -0.32 -0.04 2.63 2.27 1awwA18 MET 3 HG3 -0.00 0.02 -0.18 -0.04 2.56 2.35 1awwA18 MET 3 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1awwA18 SER 4 H -0.00 0.13 -0.00 -0.55 8.46 8.04 1awwA18 SER 4 HA -0.01 0.23 0.83 -0.75 4.49 4.79 1awwA18 SER 4 HB2 -0.01 -0.01 0.21 -0.04 3.95 4.10 1awwA18 SER 4 HB3 -0.00 0.08 -0.07 -0.04 3.93 3.90 1awwA18 THR 5 H -0.01 0.20 -0.20 -0.55 8.28 7.72 1awwA18 THR 5 HA -0.01 0.15 0.58 -0.75 4.39 4.35 1awwA18 THR 5 HB -0.02 0.09 0.19 -0.04 4.32 4.54 1awwA18 THR 5 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1awwA18 SER 6 H -0.02 0.30 -0.54 -0.55 8.46 7.66 1awwA18 SER 6 HA -0.02 0.18 0.73 -0.75 4.49 4.63 1awwA18 SER 6 HB2 -0.02 0.00 0.02 -0.04 3.95 3.92 1awwA18 SER 6 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 1awwA18 GLU 7 H -0.03 0.10 0.00 -0.55 8.60 8.13 1awwA18 GLU 7 HA -0.05 0.21 0.79 -0.75 4.29 4.49 1awwA18 GLU 7 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.13 1awwA18 GLU 7 HB3 -0.04 0.04 0.23 -0.04 1.99 2.18 1awwA18 GLU 7 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.28 1awwA18 GLU 7 HG3 -0.03 0.09 -0.04 -0.04 2.34 2.32 1awwA18 LEU 8 H -0.05 0.25 -0.47 -0.55 8.37 7.55 1awwA18 LEU 8 HA -0.08 0.18 0.59 -0.75 4.35 4.29 1awwA18 LEU 8 HB2 -0.03 0.03 -0.43 -0.04 1.64 1.17 1awwA18 LEU 8 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 1awwA18 LEU 8 HG -0.02 0.03 0.03 -0.04 1.64 1.64 1awwA18 LEU 8 HD13 -0.02 0.01 0.18 -0.04 0.93 1.06 1awwA18 LEU 8 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 1awwA18 LYS 9 H -0.13 0.41 0.25 -0.55 8.42 8.40 1awwA18 LYS 9 HA -0.13 0.09 0.62 -0.75 4.32 4.15 1awwA18 LYS 9 HB2 -0.10 0.00 -0.43 -0.04 1.87 1.30 1awwA18 LYS 9 HB3 -0.12 0.05 -0.03 -0.04 1.79 1.66 1awwA18 LYS 9 HG2 -0.07 -0.04 0.18 -0.04 1.46 1.48 1awwA18 LYS 9 HG3 -0.08 0.03 0.23 -0.04 1.46 1.60 1awwA18 LYS 9 HD2 -0.05 0.08 0.01 -0.04 1.69 1.69 1awwA18 LYS 9 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 1awwA18 LYS 9 HE2 -0.03 -0.05 0.06 -0.04 2.99 2.92 1awwA18 LYS 9 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.95 1awwA18 LYS 10 H -0.16 0.11 0.24 -0.55 8.42 8.05 1awwA18 LYS 10 HA -0.18 -0.00 1.06 -0.75 4.32 4.45 1awwA18 LYS 10 HB2 -0.28 -0.12 0.14 -0.04 1.87 1.58 1awwA18 LYS 10 HB3 -0.27 0.21 0.32 -0.04 1.79 2.01 1awwA18 LYS 10 HG2 -1.77 0.12 0.09 -0.04 1.46 -0.14 1awwA18 LYS 10 HG3 -0.79 -0.07 -0.34 -0.04 1.46 0.21 1awwA18 LYS 10 HD2 -0.63 0.02 -0.03 -0.04 1.69 1.02 1awwA18 LYS 10 HD3 -1.46 0.02 -0.06 -0.04 1.68 0.13 1awwA18 LYS 10 HE2 -0.32 -0.13 -0.03 -0.04 2.99 2.46 1awwA18 LYS 10 HE3 -0.23 -0.03 0.01 -0.04 2.99 2.69 1awwA18 VAL 11 H 0.05 0.48 0.29 -0.55 8.24 8.51 1awwA18 VAL 11 HA 0.08 -0.06 0.71 -0.75 4.13 4.11 1awwA18 VAL 11 HB 0.28 0.10 0.06 -0.04 2.12 2.51 1awwA18 VAL 11 HG13 0.31 -0.03 -0.16 -0.04 0.97 1.05 1awwA18 VAL 11 HG23 0.45 -0.06 -0.22 -0.04 0.95 1.07 1awwA18 VAL 12 H 0.09 0.07 -0.62 -0.55 8.24 7.23 1awwA18 VAL 12 HA -0.03 0.15 0.71 -0.75 4.13 4.21 1awwA18 VAL 12 HB 0.03 -0.02 -0.17 -0.04 2.12 1.92 1awwA18 VAL 12 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1awwA18 VAL 12 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.74 1awwA18 ALA 13 H 0.01 0.21 0.06 -0.55 8.40 8.14 1awwA18 ALA 13 HA 0.24 0.21 0.96 -0.75 4.34 4.99 1awwA18 ALA 13 HB3 0.20 -0.07 0.05 -0.04 1.41 1.55 1awwA18 LEU 14 H 0.16 0.76 0.31 -0.55 8.37 9.05 1awwA18 LEU 14 HA -0.07 0.15 0.76 -0.75 4.35 4.44 1awwA18 LEU 14 HB2 0.24 0.03 -0.08 -0.04 1.64 1.80 1awwA18 LEU 14 HB3 0.22 -0.04 -0.04 -0.04 1.64 1.74 1awwA18 LEU 14 HG 0.03 -0.08 -0.50 -0.04 1.64 1.06 1awwA18 LEU 14 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 1awwA18 LEU 14 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1awwA18 TYR 15 H 0.22 0.15 0.15 -0.55 8.29 8.25 1awwA18 TYR 15 HA 0.06 0.19 0.73 -0.75 4.56 4.78 1awwA18 TYR 15 HB2 0.12 -0.02 -0.04 -0.04 3.06 3.08 1awwA18 TYR 15 HB3 0.00 -0.02 0.15 -0.04 2.98 3.07 1awwA18 TYR 15 HD2 0.18 -0.08 -0.09 -0.04 7.15 7.11 1awwA18 TYR 15 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.82 1awwA18 ASP 16 H 0.20 0.19 0.17 -0.55 8.40 8.41 1awwA18 ASP 16 HA 0.09 0.04 0.74 -0.75 4.63 4.75 1awwA18 ASP 16 HB2 0.09 0.00 0.16 -0.04 2.71 2.92 1awwA18 ASP 16 HB3 0.05 0.07 -0.03 -0.04 2.70 2.75 1awwA18 TYR 17 H 0.12 0.38 -0.11 -0.55 8.29 8.13 1awwA18 TYR 17 HA -0.04 0.06 0.54 -0.75 4.56 4.37 1awwA18 TYR 17 HB2 -0.28 0.12 -0.22 -0.04 3.06 2.65 1awwA18 TYR 17 HB3 -0.10 -0.07 -0.13 -0.04 2.98 2.63 1awwA18 TYR 17 HD2 -0.00 -0.04 -0.08 -0.04 7.15 6.99 1awwA18 TYR 17 HE2 0.29 -0.09 -0.11 -0.04 6.85 6.89 1awwA18 MET 18 H -0.54 0.14 0.11 -0.55 8.47 7.63 1awwA18 MET 18 HA -0.10 0.15 0.87 -0.75 4.52 4.69 1awwA18 MET 18 HB2 -0.18 -0.07 0.05 -0.04 2.15 1.91 1awwA18 MET 18 HB3 -0.13 0.15 0.02 -0.04 2.03 2.03 1awwA18 MET 18 HG2 -0.04 0.01 -0.01 -0.04 2.63 2.54 1awwA18 MET 18 HG3 -0.03 0.07 0.01 -0.04 2.56 2.57 1awwA18 MET 18 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.98 1awwA18 PRO 19 HA -0.02 -0.05 0.16 -0.51 4.44 4.03 1awwA18 PRO 19 HB2 -0.02 0.02 -0.25 -0.04 2.28 1.99 1awwA18 PRO 19 HB3 0.03 0.40 -0.08 -0.04 2.02 2.33 1awwA18 PRO 19 HG2 -0.00 0.07 -0.00 -0.04 2.03 2.05 1awwA18 PRO 19 HG3 0.04 -0.04 0.02 -0.04 2.03 2.01 1awwA18 PRO 19 HD2 -0.05 0.13 0.14 -0.04 3.68 3.86 1awwA18 PRO 19 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 1awwA18 MET 20 H -0.06 -0.10 0.11 -0.55 8.47 7.87 1awwA18 MET 20 HA -0.08 0.26 0.78 -0.75 4.52 4.72 1awwA18 MET 20 HB2 -0.09 -0.19 0.17 -0.04 2.15 2.00 1awwA18 MET 20 HB3 -0.07 0.06 0.04 -0.04 2.03 2.01 1awwA18 MET 20 HG2 -0.12 0.16 -0.21 -0.04 2.63 2.42 1awwA18 MET 20 HG3 -0.05 -0.06 0.00 -0.04 2.56 2.42 1awwA18 MET 20 HE3 -0.02 0.02 -0.02 -0.04 2.10 2.04 1awwA18 ASN 21 H -0.07 -0.21 0.15 -0.55 8.53 7.86 1awwA18 ASN 21 HA -0.04 0.30 0.90 -0.75 4.76 5.16 1awwA18 ASN 21 HB2 -0.07 -0.01 -0.04 -0.04 2.88 2.72 1awwA18 ASN 21 HB3 -0.07 -0.16 0.15 -0.04 2.79 2.67 1awwA18 ASN 21 HD21 -0.06 -0.06 -0.00 -0.04 7.03 6.87 1awwA18 ASN 21 HD22 -0.04 0.04 -0.00 -0.04 7.74 7.69 1awwA18 ALA 22 H -0.06 -0.21 0.21 -0.55 8.40 7.79 1awwA18 ALA 22 HA 0.00 0.18 0.47 -0.75 4.34 4.24 1awwA18 ALA 22 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.36 1awwA18 ASN 23 H -0.08 -0.03 0.20 -0.55 8.53 8.07 1awwA18 ASN 23 HA 0.06 0.15 0.39 -0.75 4.76 4.61 1awwA18 ASN 23 HB2 -0.26 -0.15 0.24 -0.04 2.88 2.67 1awwA18 ASN 23 HB3 -0.62 0.04 -0.01 -0.04 2.79 2.16 1awwA18 ASN 23 HD21 -0.08 -0.12 0.05 -0.04 7.03 6.84 1awwA18 ASN 23 HD22 -0.07 0.06 0.00 -0.04 7.74 7.69 1awwA18 ASP 24 H -0.10 -0.12 0.06 -0.55 8.40 7.69 1awwA18 ASP 24 HA 0.23 0.04 0.44 -0.75 4.63 4.59 1awwA18 ASP 24 HB2 0.04 -0.37 0.14 -0.04 2.71 2.49 1awwA18 ASP 24 HB3 0.44 0.24 -0.04 -0.04 2.70 3.30 1awwA18 LEU 25 H 0.34 0.41 0.26 -0.55 8.37 8.84 1awwA18 LEU 25 HA 0.14 0.22 0.70 -0.75 4.35 4.66 1awwA18 LEU 25 HB2 0.16 -0.22 -0.16 -0.04 1.64 1.38 1awwA18 LEU 25 HB3 0.04 0.02 -0.24 -0.04 1.64 1.43 1awwA18 LEU 25 HG 0.11 0.08 -0.25 -0.04 1.64 1.54 1awwA18 LEU 25 HD13 0.09 -0.03 -0.21 -0.04 0.93 0.74 1awwA18 LEU 25 HD23 0.09 -0.01 -0.38 -0.04 0.89 0.56 1awwA18 GLN 26 H 0.11 0.15 0.04 -0.55 8.47 8.22 1awwA18 GLN 26 HA 0.09 0.02 0.47 -0.75 4.36 4.19 1awwA18 GLN 26 HB2 0.06 -0.03 0.19 -0.04 2.15 2.33 1awwA18 GLN 26 HB3 0.10 -0.05 0.23 -0.04 2.02 2.26 1awwA18 GLN 26 HG2 0.06 0.26 0.06 -0.04 2.40 2.74 1awwA18 GLN 26 HG3 0.02 -0.07 0.12 -0.04 2.39 2.42 1awwA18 GLN 26 HE21 0.06 0.12 -0.02 -0.04 6.97 7.10 1awwA18 GLN 26 HE22 0.05 -0.05 0.00 -0.04 7.69 7.65 1awwA18 LEU 27 H 0.31 0.24 0.33 -0.55 8.37 8.71 1awwA18 LEU 27 HA 0.27 0.04 0.39 -0.75 4.35 4.29 1awwA18 LEU 27 HB2 0.24 0.01 0.12 -0.04 1.64 1.97 1awwA18 LEU 27 HB3 0.15 -0.06 0.09 -0.04 1.64 1.78 1awwA18 LEU 27 HG -0.61 -0.02 -0.16 -0.04 1.64 0.82 1awwA18 LEU 27 HD13 -0.02 -0.04 0.03 -0.04 0.93 0.86 1awwA18 LEU 27 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 1awwA18 ARG 28 H 0.35 0.17 0.07 -0.55 8.46 8.49 1awwA18 ARG 28 HA 0.11 -0.14 0.51 -0.75 4.34 4.07 1awwA18 ARG 28 HB2 0.15 0.01 -0.54 -0.04 1.90 1.48 1awwA18 ARG 28 HB3 0.07 -0.00 -0.07 -0.04 1.80 1.76 1awwA18 ARG 28 HG2 0.06 -0.09 0.10 -0.04 1.67 1.70 1awwA18 ARG 28 HG3 0.08 0.24 0.21 -0.04 1.67 2.16 1awwA18 ARG 28 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 1awwA18 ARG 28 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.18 1awwA18 LYS 29 H 0.07 -0.01 -0.35 -0.55 8.42 7.57 1awwA18 LYS 29 HA 0.02 -0.02 -0.06 -0.75 4.32 3.51 1awwA18 LYS 29 HB2 -0.01 -0.22 -0.21 -0.04 1.87 1.39 1awwA18 LYS 29 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.68 1awwA18 LYS 29 HG2 -0.09 -0.00 -0.24 -0.04 1.46 1.09 1awwA18 LYS 29 HG3 -0.16 0.11 -0.36 -0.04 1.46 1.01 1awwA18 LYS 29 HD2 -0.33 0.07 0.05 -0.04 1.69 1.43 1awwA18 LYS 29 HD3 -0.26 -0.12 0.08 -0.04 1.68 1.33 1awwA18 LYS 29 HE2 -0.04 -0.07 -0.04 -0.04 2.99 2.81 1awwA18 LYS 29 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 1awwA18 GLY 30 H -0.01 0.40 0.14 -0.55 8.43 8.41 1awwA18 GLY 30 HA2 -0.03 0.03 0.39 -0.51 4.01 3.89 1awwA18 GLY 30 HA3 -0.02 0.11 0.68 -0.51 4.01 4.27 1awwA18 ASP 31 H -0.01 0.54 -0.41 -0.55 8.40 7.97 1awwA18 ASP 31 HA -0.11 0.04 0.58 -0.75 4.63 4.38 1awwA18 ASP 31 HB2 -0.00 0.06 0.03 -0.04 2.71 2.76 1awwA18 ASP 31 HB3 -0.14 -0.07 -0.01 -0.04 2.70 2.44 1awwA18 GLU 32 H -0.25 0.12 0.25 -0.55 8.60 8.17 1awwA18 GLU 32 HA -0.34 0.12 1.05 -0.75 4.29 4.37 1awwA18 GLU 32 HB2 -0.08 -0.07 0.09 -0.04 2.09 1.99 1awwA18 GLU 32 HB3 -0.07 0.06 0.07 -0.04 1.99 2.01 1awwA18 GLU 32 HG2 -0.05 0.26 0.05 -0.04 2.34 2.56 1awwA18 GLU 32 HG3 -0.09 -0.05 -0.35 -0.04 2.34 1.81 1awwA18 TYR 33 H 0.08 0.59 0.30 -0.55 8.29 8.70 1awwA18 TYR 33 HA 0.24 0.15 0.94 -0.75 4.56 5.14 1awwA18 TYR 33 HB2 0.17 -0.07 -0.14 -0.04 3.06 2.98 1awwA18 TYR 33 HB3 0.18 0.16 -0.03 -0.04 2.98 3.25 1awwA18 TYR 33 HD2 0.13 -0.02 -0.27 -0.04 7.15 6.95 1awwA18 TYR 33 HE2 0.09 0.07 -0.23 -0.04 6.85 6.74 1awwA18 PHE 34 H 0.47 0.74 0.36 -0.55 8.34 9.36 1awwA18 PHE 34 HA 0.05 0.12 0.98 -0.75 4.62 5.02 1awwA18 PHE 34 HB2 0.07 0.05 0.17 -0.04 3.15 3.40 1awwA18 PHE 34 HB3 0.02 0.04 -0.01 -0.04 3.06 3.07 1awwA18 PHE 34 HD2 0.03 -0.05 -0.30 -0.04 7.28 6.92 1awwA18 PHE 34 HE2 0.00 -0.00 -0.10 -0.04 7.38 7.24 1awwA18 PHE 34 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 1awwA18 ILE 35 H -0.08 0.56 0.44 -0.55 8.25 8.63 1awwA18 ILE 35 HA -0.07 -0.08 0.75 -0.75 4.18 4.02 1awwA18 ILE 35 HB -0.25 0.16 0.16 -0.04 1.89 1.92 1awwA18 ILE 35 HG12 -0.02 -0.11 -0.16 -0.04 1.49 1.16 1awwA18 ILE 35 HG13 -0.28 0.08 -0.21 -0.04 1.21 0.76 1awwA18 ILE 35 HG23 -0.81 -0.02 -0.09 -0.04 0.93 -0.03 1awwA18 ILE 35 HD13 0.22 -0.02 -0.24 -0.04 0.88 0.80 1awwA18 LEU 36 H -0.11 0.06 0.27 -0.55 8.37 8.04 1awwA18 LEU 36 HA -0.06 0.20 0.93 -0.75 4.35 4.66 1awwA18 LEU 36 HB2 -0.04 0.28 0.28 -0.04 1.64 2.12 1awwA18 LEU 36 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.64 1awwA18 LEU 36 HG 0.03 0.07 -0.17 -0.04 1.64 1.52 1awwA18 LEU 36 HD13 0.06 0.02 -0.12 -0.04 0.93 0.85 1awwA18 LEU 36 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1awwA18 GLU 37 H -0.21 -0.13 0.15 -0.55 8.60 7.87 1awwA18 GLU 37 HA -0.13 0.26 0.83 -0.75 4.29 4.50 1awwA18 GLU 37 HB2 -0.12 0.10 0.14 -0.04 2.09 2.18 1awwA18 GLU 37 HB3 -0.14 -0.12 0.12 -0.04 1.99 1.80 1awwA18 GLU 37 HG2 -0.03 -0.20 0.15 -0.04 2.34 2.22 1awwA18 GLU 37 HG3 -0.05 0.15 0.12 -0.04 2.34 2.51 1awwA18 GLU 38 H -0.11 0.01 0.14 -0.55 8.60 8.10 1awwA18 GLU 38 HA -0.41 0.07 0.37 -0.75 4.29 3.57 1awwA18 GLU 38 HB2 -0.11 0.02 0.17 -0.04 2.09 2.13 1awwA18 GLU 38 HB3 -0.29 0.25 -0.03 -0.04 1.99 1.87 1awwA18 GLU 38 HG2 -0.11 -0.13 -0.36 -0.04 2.34 1.70 1awwA18 GLU 38 HG3 -0.05 -0.01 -0.13 -0.04 2.34 2.11 1awwA18 SER 39 H 0.06 -0.07 0.18 -0.55 8.46 8.09 1awwA18 SER 39 HA 0.07 0.07 0.37 -0.75 4.49 4.25 1awwA18 SER 39 HB2 0.21 0.10 0.12 -0.04 3.95 4.33 1awwA18 SER 39 HB3 0.14 -0.06 0.14 -0.04 3.93 4.11 1awwA18 ASN 40 H 0.09 0.09 0.12 -0.55 8.53 8.29 1awwA18 ASN 40 HA 0.10 0.24 0.66 -0.75 4.76 5.00 1awwA18 ASN 40 HB2 0.05 0.02 0.19 -0.04 2.88 3.10 1awwA18 ASN 40 HB3 0.06 0.02 0.09 -0.04 2.79 2.92 1awwA18 ASN 40 HD21 0.06 0.03 -0.10 -0.04 7.03 6.98 1awwA18 ASN 40 HD22 0.06 -0.02 -0.08 -0.04 7.74 7.66 1awwA18 LEU 41 H 0.17 0.08 -0.61 -0.55 8.37 7.46 1awwA18 LEU 41 HA 0.09 0.24 0.90 -0.75 4.35 4.82 1awwA18 LEU 41 HB2 0.23 -0.08 0.02 -0.04 1.64 1.77 1awwA18 LEU 41 HB3 0.14 0.03 -0.01 -0.04 1.64 1.76 1awwA18 LEU 41 HG 0.16 -0.19 -0.07 -0.04 1.64 1.50 1awwA18 LEU 41 HD13 0.30 -0.03 -0.08 -0.04 0.93 1.08 1awwA18 LEU 41 HD23 0.18 0.00 -0.04 -0.04 0.89 0.98 1awwA18 PRO 42 HA -0.25 0.07 0.37 -0.51 4.44 4.12 1awwA18 PRO 42 HB2 -0.56 -0.01 -0.00 -0.04 2.28 1.66 1awwA18 PRO 42 HB3 -0.27 0.04 0.09 -0.04 2.02 1.84 1awwA18 PRO 42 HG2 0.18 0.01 0.09 -0.04 2.03 2.28 1awwA18 PRO 42 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1awwA18 PRO 42 HD2 0.18 0.08 0.21 -0.04 3.68 4.10 1awwA18 PRO 42 HD3 0.05 0.21 0.20 -0.04 3.65 4.07 1awwA18 TRP 43 H 0.33 0.06 -0.14 -0.55 7.97 7.67 1awwA18 TRP 43 HA -0.08 0.00 0.07 -0.75 4.62 3.86 1awwA18 TRP 43 HB2 0.22 0.01 -0.04 -0.04 3.23 3.38 1awwA18 TRP 43 HB3 0.34 -0.00 -0.07 -0.04 3.23 3.46 1awwA18 TRP 43 HD1 0.02 -0.01 0.02 -0.04 7.22 7.21 1awwA18 TRP 43 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.17 1awwA18 TRP 43 HE3 0.01 -0.01 -0.26 -0.04 7.59 7.30 1awwA18 TRP 43 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 1awwA18 TRP 43 HZ3 -0.57 0.07 -0.01 -0.04 7.13 6.58 1awwA18 TRP 43 HH2 -0.09 0.04 -0.02 -0.04 7.19 7.09 1awwA18 TRP 44 H 0.36 -0.13 0.03 -0.55 7.97 7.69 1awwA18 TRP 44 HA 0.00 0.20 0.80 -0.75 4.62 4.87 1awwA18 TRP 44 HB2 -0.01 0.11 0.17 -0.04 3.23 3.46 1awwA18 TRP 44 HB3 -0.05 -0.19 0.10 -0.04 3.23 3.05 1awwA18 TRP 44 HD1 0.02 0.08 -0.04 -0.04 7.22 7.24 1awwA18 TRP 44 HE1 -0.01 0.10 -0.07 -0.04 10.20 10.18 1awwA18 TRP 44 HE3 -0.01 -0.10 -0.14 -0.04 7.59 7.30 1awwA18 TRP 44 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.37 1awwA18 TRP 44 HZ3 0.02 -0.01 -0.17 -0.04 7.13 6.93 1awwA18 TRP 44 HH2 -0.01 0.04 -0.08 -0.04 7.19 7.11 1awwA18 ARG 45 H 0.02 0.11 0.03 -0.55 8.46 8.07 1awwA18 ARG 45 HA -0.43 0.47 0.95 -0.75 4.34 4.58 1awwA18 ARG 45 HB2 -0.17 -0.12 -0.03 -0.04 1.90 1.53 1awwA18 ARG 45 HB3 -0.12 -0.01 0.27 -0.04 1.80 1.89 1awwA18 ARG 45 HG2 -0.70 0.13 0.09 -0.04 1.67 1.15 1awwA18 ARG 45 HG3 -0.17 -0.05 -0.01 -0.04 1.67 1.40 1awwA18 ARG 45 HD2 -0.09 0.04 0.02 -0.04 3.22 3.15 1awwA18 ARG 45 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1awwA18 ALA 46 H 0.03 0.14 0.02 -0.55 8.40 8.05 1awwA18 ALA 46 HA 0.04 0.14 1.05 -0.75 4.34 4.82 1awwA18 ALA 46 HB3 0.15 -0.05 -0.01 -0.04 1.41 1.45 1awwA18 ARG 47 H 0.19 0.52 0.39 -0.55 8.46 9.01 1awwA18 ARG 47 HA 0.11 0.35 1.01 -0.75 4.34 5.06 1awwA18 ARG 47 HB2 0.08 -0.03 0.02 -0.04 1.90 1.93 1awwA18 ARG 47 HB3 0.05 -0.05 -0.11 -0.04 1.80 1.64 1awwA18 ARG 47 HG2 0.04 -0.02 -0.56 -0.04 1.67 1.09 1awwA18 ARG 47 HG3 0.05 -0.03 -0.74 -0.04 1.67 0.91 1awwA18 ARG 47 HD2 0.04 -0.00 -0.11 -0.04 3.22 3.10 1awwA18 ARG 47 HD3 0.01 0.02 -0.17 -0.04 3.22 3.04 1awwA18 ASP 48 H 0.14 0.30 0.17 -0.55 8.40 8.46 1awwA18 ASP 48 HA 0.42 0.23 0.76 -0.75 4.63 5.28 1awwA18 ASP 48 HB2 0.24 -0.02 0.19 -0.04 2.71 3.08 1awwA18 ASP 48 HB3 0.35 0.10 -0.03 -0.04 2.70 3.09 1awwA18 LYS 49 H 0.09 0.23 0.19 -0.55 8.42 8.37 1awwA18 LYS 49 HA -0.04 0.15 0.51 -0.75 4.32 4.18 1awwA18 LYS 49 HB2 0.02 -0.01 0.18 -0.04 1.87 2.02 1awwA18 LYS 49 HB3 0.00 0.03 0.05 -0.04 1.79 1.84 1awwA18 LYS 49 HG2 0.02 0.02 0.06 -0.04 1.46 1.51 1awwA18 LYS 49 HG3 0.02 0.07 0.08 -0.04 1.46 1.59 1awwA18 LYS 49 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1awwA18 LYS 49 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1awwA18 LYS 49 HE2 -0.01 -0.01 0.07 -0.04 2.99 3.00 1awwA18 LYS 49 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1awwA18 ASN 50 H 0.05 0.01 -0.24 -0.55 8.53 7.81 1awwA18 ASN 50 HA 0.00 0.19 0.54 -0.75 4.76 4.74 1awwA18 ASN 50 HB2 0.05 -0.07 0.06 -0.04 2.88 2.88 1awwA18 ASN 50 HB3 0.03 0.06 0.11 -0.04 2.79 2.94 1awwA18 ASN 50 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1awwA18 ASN 50 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1awwA18 GLY 51 H -0.02 0.24 -0.71 -0.55 8.43 7.39 1awwA18 GLY 51 HA2 -0.05 0.05 0.19 -0.51 4.01 3.69 1awwA18 GLY 51 HA3 -0.03 0.08 0.33 -0.51 4.01 3.88 1awwA18 GLN 52 H 0.04 -0.10 -0.37 -0.55 8.47 7.49 1awwA18 GLN 52 HA 0.03 0.19 0.78 -0.75 4.36 4.61 1awwA18 GLN 52 HB2 0.06 -0.19 0.01 -0.04 2.15 1.99 1awwA18 GLN 52 HB3 0.06 0.09 -0.07 -0.04 2.02 2.06 1awwA18 GLN 52 HG2 0.03 0.08 -0.04 -0.04 2.40 2.43 1awwA18 GLN 52 HG3 0.03 0.06 -0.15 -0.04 2.39 2.29 1awwA18 GLN 52 HE21 0.03 0.03 -0.01 -0.04 6.97 6.97 1awwA18 GLN 52 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 1awwA18 GLU 53 H 0.04 0.16 0.15 -0.55 8.60 8.41 1awwA18 GLU 53 HA 0.06 0.17 0.64 -0.75 4.29 4.40 1awwA18 GLU 53 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 1awwA18 GLU 53 HB3 0.04 0.02 -0.00 -0.04 1.99 2.01 1awwA18 GLU 53 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 1awwA18 GLU 53 HG3 0.03 -0.03 -0.12 -0.04 2.34 2.18 1awwA18 GLY 54 H 0.07 0.57 0.28 -0.55 8.43 8.80 1awwA18 GLY 54 HA2 0.24 0.24 0.51 -0.51 4.01 4.49 1awwA18 GLY 54 HA3 0.17 -0.08 0.20 -0.51 4.01 3.79 1awwA18 TYR 55 H 0.39 0.08 0.22 -0.55 8.29 8.42 1awwA18 TYR 55 HA 0.22 0.40 0.94 -0.75 4.56 5.37 1awwA18 TYR 55 HB2 0.13 -0.14 -0.03 -0.04 3.06 2.97 1awwA18 TYR 55 HB3 0.42 -0.10 -0.04 -0.04 2.98 3.22 1awwA18 TYR 55 HD2 0.16 -0.01 -0.29 -0.04 7.15 6.96 1awwA18 TYR 55 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.76 1awwA18 ILE 56 H 0.26 0.07 0.02 -0.55 8.25 8.06 1awwA18 ILE 56 HA -0.05 0.27 0.75 -0.75 4.18 4.39 1awwA18 ILE 56 HB 0.35 -0.09 0.01 -0.04 1.89 2.13 1awwA18 ILE 56 HG12 0.08 -0.13 -0.36 -0.04 1.49 1.04 1awwA18 ILE 56 HG13 -0.05 0.04 -0.28 -0.04 1.21 0.88 1awwA18 ILE 56 HG23 -0.07 0.04 -0.36 -0.04 0.93 0.50 1awwA18 ILE 56 HD13 -0.28 0.08 -0.46 -0.04 0.88 0.18 1awwA18 PRO 57 HA -0.82 0.20 0.20 -0.51 4.44 3.51 1awwA18 PRO 57 HB2 -0.45 -0.16 0.09 -0.04 2.28 1.71 1awwA18 PRO 57 HB3 -1.34 0.04 -0.01 -0.04 2.02 0.67 1awwA18 PRO 57 HG2 -0.47 0.05 0.05 -0.04 2.03 1.62 1awwA18 PRO 57 HG3 -1.60 0.06 0.02 -0.04 2.03 0.46 1awwA18 PRO 57 HD2 -0.34 0.14 0.12 -0.04 3.68 3.57 1awwA18 PRO 57 HD3 -0.27 0.23 0.10 -0.04 3.65 3.68 1awwA18 SER 58 H -0.98 0.97 0.41 -0.55 8.46 8.32 1awwA18 SER 58 HA -1.40 0.03 0.24 -0.75 4.49 2.60 1awwA18 SER 58 HB2 -0.58 0.00 0.02 -0.04 3.95 3.35 1awwA18 SER 58 HB3 -1.76 0.06 0.11 -0.04 3.93 2.30 1awwA18 ASN 59 H -0.51 -0.02 -0.53 -0.55 8.53 6.92 1awwA18 ASN 59 HA -0.27 0.12 0.45 -0.75 4.76 4.31 1awwA18 ASN 59 HB2 -0.39 0.03 0.02 -0.04 2.88 2.50 1awwA18 ASN 59 HB3 -0.36 -0.02 0.05 -0.04 2.79 2.42 1awwA18 ASN 59 HD21 -1.36 -0.03 -0.09 -0.04 7.03 5.51 1awwA18 ASN 59 HD22 -1.16 0.07 -0.48 -0.04 7.74 6.13 1awwA18 TYR 60 H -0.31 0.19 -0.20 -0.55 8.29 7.42 1awwA18 TYR 60 HA -0.03 0.06 0.48 -0.75 4.56 4.32 1awwA18 TYR 60 HB2 -0.37 0.07 0.12 -0.04 3.06 2.84 1awwA18 TYR 60 HB3 -0.12 -0.09 0.12 -0.04 2.98 2.85 1awwA18 TYR 60 HD2 -0.17 -0.05 -0.01 -0.04 7.15 6.88 1awwA18 TYR 60 HE2 -0.33 -0.00 -0.04 -0.04 6.85 6.44 1awwA18 VAL 61 H -0.13 0.37 -0.76 -0.55 8.24 7.17 1awwA18 VAL 61 HA 0.10 0.07 0.74 -0.75 4.13 4.28 1awwA18 VAL 61 HB 0.18 0.03 0.01 -0.04 2.12 2.30 1awwA18 VAL 61 HG13 0.08 -0.02 -0.32 -0.04 0.97 0.67 1awwA18 VAL 61 HG23 -0.26 0.07 -0.23 -0.04 0.95 0.49 1awwA18 THR 62 H 0.09 0.29 -0.00 -0.55 8.28 8.11 1awwA18 THR 62 HA 0.05 0.24 0.72 -0.75 4.39 4.64 1awwA18 THR 62 HB 0.01 0.12 -0.26 -0.04 4.32 4.16 1awwA18 THR 62 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1awwA18 GLU 63 H 0.03 0.16 0.17 -0.55 8.60 8.41 1awwA18 GLU 63 HA 0.04 0.24 0.80 -0.75 4.29 4.62 1awwA18 GLU 63 HB2 0.02 0.01 0.14 -0.04 2.09 2.22 1awwA18 GLU 63 HB3 0.01 0.13 0.15 -0.04 1.99 2.24 1awwA18 GLU 63 HG2 -0.01 -0.18 -0.03 -0.04 2.34 2.07 1awwA18 GLU 63 HG3 0.00 0.09 0.11 -0.04 2.34 2.51 1awwA18 ALA 64 H -0.01 0.36 -0.08 -0.55 8.40 8.13 1awwA18 ALA 64 HA -0.02 0.09 -0.15 -0.75 4.34 3.50 1awwA18 ALA 64 HB3 -0.09 0.02 -0.10 -0.04 1.41 1.19 1awwA18 GLU 65 H -0.02 -0.05 -0.41 -0.55 8.60 7.57 1awwA18 GLU 65 HA -0.02 0.27 0.73 -0.75 4.29 4.51 1awwA18 GLU 65 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.99 1awwA18 GLU 65 HB3 -0.02 -0.07 0.12 -0.04 1.99 1.98 1awwA18 GLU 65 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.27 1awwA18 GLU 65 HG3 -0.04 -0.09 -0.50 -0.04 2.34 1.67 1awwA18 ASP 66 H -0.01 0.14 0.06 -0.55 8.40 8.03 1awwA18 ASP 66 HA -0.01 0.03 0.37 -0.75 4.63 4.27 1awwA18 ASP 66 HB2 -0.01 0.06 -0.44 -0.04 2.71 2.28 1awwA18 ASP 66 HB3 -0.00 0.03 0.11 -0.04 2.70 2.80 1awwA18 SER 67 H -0.00 0.23 0.30 -0.55 8.46 8.43 1awwA18 SER 67 HA -0.01 0.12 0.40 -0.75 4.49 4.24 1awwA18 SER 67 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 1awwA18 SER 67 HB3 0.00 -0.04 0.14 -0.04 3.93 4.00