============================================================================= 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 64.133 -9.277 -0.258 -99.200 -91.000 TYR 17 0.840 53.976 -8.116 4.384 -99.200 -91.000 TYR 33 0.840 53.748 -2.275 -3.340 -99.200 -91.000 PHE 34 1.000 50.188 5.568 -6.865 -99.200 -91.000 TRP 43 1.040 55.862 -3.121 10.056 -99.200 -91.000 TRP6 43 1.020 55.820 -5.040 8.624 -99.200 -91.000 TRP 44 1.040 55.915 3.385 5.841 -99.200 -91.000 TRP6 44 1.020 57.230 3.247 3.850 -99.200 -91.000 TYR 55 0.840 49.541 -1.838 9.020 -99.200 -91.000 TYR 60 0.840 60.036 -7.674 3.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA13 GLY 1 HA2 0.01 -0.06 0.12 -0.51 4.01 3.57 1awwA13 GLY 1 HA3 0.01 -0.04 0.16 -0.51 4.01 3.62 1awwA13 SER 2 H 0.01 0.06 0.08 -0.55 8.46 8.05 1awwA13 SER 2 HA 0.00 -0.02 0.35 -0.75 4.49 4.07 1awwA13 SER 2 HB2 0.00 -0.08 -0.16 -0.04 3.95 3.67 1awwA13 SER 2 HB3 0.00 0.21 0.07 -0.04 3.93 4.17 1awwA13 MET 3 H 0.00 -0.06 -0.12 -0.55 8.47 7.74 1awwA13 MET 3 HA -0.00 0.10 0.31 -0.75 4.52 4.18 1awwA13 MET 3 HB2 -0.01 -0.01 -0.02 -0.04 2.15 2.08 1awwA13 MET 3 HB3 0.00 0.01 0.02 -0.04 2.03 2.02 1awwA13 MET 3 HG2 0.00 -0.07 0.05 -0.04 2.63 2.56 1awwA13 MET 3 HG3 -0.01 -0.02 -0.18 -0.04 2.56 2.30 1awwA13 MET 3 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1awwA13 SER 4 H -0.01 0.15 0.13 -0.55 8.46 8.18 1awwA13 SER 4 HA -0.01 0.12 0.91 -0.75 4.49 4.76 1awwA13 SER 4 HB2 -0.01 0.10 -0.05 -0.04 3.95 3.95 1awwA13 SER 4 HB3 -0.01 -0.05 0.19 -0.04 3.93 4.02 1awwA13 THR 5 H -0.02 0.13 0.08 -0.55 8.28 7.92 1awwA13 THR 5 HA -0.03 0.05 0.42 -0.75 4.39 4.08 1awwA13 THR 5 HB -0.05 -0.13 0.06 -0.04 4.32 4.16 1awwA13 THR 5 HG23 -0.06 0.01 -0.01 -0.04 1.22 1.12 1awwA13 SER 6 H -0.03 0.00 0.02 -0.55 8.46 7.91 1awwA13 SER 6 HA -0.01 0.24 0.81 -0.75 4.49 4.77 1awwA13 SER 6 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.89 1awwA13 SER 6 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1awwA13 GLU 7 H -0.03 0.13 0.06 -0.55 8.60 8.22 1awwA13 GLU 7 HA -0.01 0.25 0.85 -0.75 4.29 4.62 1awwA13 GLU 7 HB2 -0.02 -0.01 0.20 -0.04 2.09 2.21 1awwA13 GLU 7 HB3 -0.02 0.01 0.13 -0.04 1.99 2.08 1awwA13 GLU 7 HG2 -0.01 0.07 -0.07 -0.04 2.34 2.29 1awwA13 GLU 7 HG3 -0.01 -0.09 -0.40 -0.04 2.34 1.80 1awwA13 LEU 8 H -0.03 0.32 -0.21 -0.55 8.37 7.91 1awwA13 LEU 8 HA -0.07 0.16 0.89 -0.75 4.35 4.57 1awwA13 LEU 8 HB2 -0.09 -0.03 -0.15 -0.04 1.64 1.32 1awwA13 LEU 8 HB3 -0.08 0.06 0.05 -0.04 1.64 1.63 1awwA13 LEU 8 HG -0.16 -0.04 -0.26 -0.04 1.64 1.14 1awwA13 LEU 8 HD13 -0.25 0.02 -0.02 -0.04 0.93 0.64 1awwA13 LEU 8 HD23 -0.23 0.01 -0.16 -0.04 0.89 0.46 1awwA13 LYS 9 H -0.04 0.17 0.05 -0.55 8.42 8.03 1awwA13 LYS 9 HA 0.06 0.21 0.46 -0.75 4.32 4.29 1awwA13 LYS 9 HB2 0.23 0.04 0.21 -0.04 1.87 2.30 1awwA13 LYS 9 HB3 0.07 0.20 -0.19 -0.04 1.79 1.83 1awwA13 LYS 9 HG2 0.01 -0.12 -0.27 -0.04 1.46 1.04 1awwA13 LYS 9 HG3 0.08 0.02 -0.06 -0.04 1.46 1.46 1awwA13 LYS 9 HD2 0.11 0.02 -0.03 -0.04 1.69 1.75 1awwA13 LYS 9 HD3 0.05 0.05 -0.13 -0.04 1.68 1.61 1awwA13 LYS 9 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 1awwA13 LYS 9 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 1awwA13 LYS 10 H -0.07 0.14 0.15 -0.55 8.42 8.09 1awwA13 LYS 10 HA -0.37 0.44 0.76 -0.75 4.32 4.40 1awwA13 LYS 10 HB2 -0.19 -0.04 -0.50 -0.04 1.87 1.11 1awwA13 LYS 10 HB3 -0.16 -0.14 0.05 -0.04 1.79 1.50 1awwA13 LYS 10 HG2 -0.48 0.08 0.18 -0.04 1.46 1.20 1awwA13 LYS 10 HG3 -0.89 0.16 0.21 -0.04 1.46 0.90 1awwA13 LYS 10 HD2 -0.15 -0.12 -0.05 -0.04 1.69 1.32 1awwA13 LYS 10 HD3 -0.20 0.03 -0.03 -0.04 1.68 1.44 1awwA13 LYS 10 HE2 -0.11 0.03 -0.03 -0.04 2.99 2.84 1awwA13 LYS 10 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.81 1awwA13 VAL 11 H -0.08 0.56 0.27 -0.55 8.24 8.44 1awwA13 VAL 11 HA 0.04 -0.01 0.80 -0.75 4.13 4.20 1awwA13 VAL 11 HB 0.30 0.14 0.09 -0.04 2.12 2.61 1awwA13 VAL 11 HG13 0.17 -0.04 -0.19 -0.04 0.97 0.87 1awwA13 VAL 11 HG23 0.37 -0.06 -0.25 -0.04 0.95 0.97 1awwA13 VAL 12 H 0.05 0.13 -0.60 -0.55 8.24 7.28 1awwA13 VAL 12 HA -0.14 0.16 0.73 -0.75 4.13 4.12 1awwA13 VAL 12 HB -0.01 0.08 -0.19 -0.04 2.12 1.96 1awwA13 VAL 12 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 1awwA13 VAL 12 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 1awwA13 ALA 13 H -0.08 0.36 0.12 -0.55 8.40 8.26 1awwA13 ALA 13 HA 0.20 0.09 0.82 -0.75 4.34 4.70 1awwA13 ALA 13 HB3 0.16 -0.05 -0.14 -0.04 1.41 1.34 1awwA13 LEU 14 H 0.05 0.59 0.24 -0.55 8.37 8.70 1awwA13 LEU 14 HA -0.18 0.01 0.74 -0.75 4.35 4.17 1awwA13 LEU 14 HB2 -0.03 -0.03 0.41 -0.04 1.64 1.95 1awwA13 LEU 14 HB3 -0.31 -0.09 0.11 -0.04 1.64 1.31 1awwA13 LEU 14 HG -0.01 0.01 -0.04 -0.04 1.64 1.55 1awwA13 LEU 14 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1awwA13 LEU 14 HD23 -0.09 -0.03 -0.04 -0.04 0.89 0.68 1awwA13 TYR 15 H -0.14 0.08 0.17 -0.55 8.29 7.85 1awwA13 TYR 15 HA -0.11 0.12 0.66 -0.75 4.56 4.47 1awwA13 TYR 15 HB2 -1.24 0.00 0.05 -0.04 3.06 1.83 1awwA13 TYR 15 HB3 -0.21 -0.02 0.12 -0.04 2.98 2.83 1awwA13 TYR 15 HD2 -0.39 -0.01 0.06 -0.04 7.15 6.78 1awwA13 TYR 15 HE2 -0.14 0.02 -0.01 -0.04 6.85 6.69 1awwA13 ASP 16 H 0.19 0.08 0.06 -0.55 8.40 8.18 1awwA13 ASP 16 HA 0.21 0.04 0.29 -0.75 4.63 4.41 1awwA13 ASP 16 HB2 0.16 -0.00 0.07 -0.04 2.71 2.89 1awwA13 ASP 16 HB3 0.14 0.01 -0.01 -0.04 2.70 2.80 1awwA13 TYR 17 H 0.24 0.24 -0.28 -0.55 8.29 7.93 1awwA13 TYR 17 HA 0.13 0.07 0.44 -0.75 4.56 4.45 1awwA13 TYR 17 HB2 0.24 0.15 -0.26 -0.04 3.06 3.15 1awwA13 TYR 17 HB3 0.16 -0.05 -0.08 -0.04 2.98 2.96 1awwA13 TYR 17 HD2 0.05 0.02 0.02 -0.04 7.15 7.19 1awwA13 TYR 17 HE2 0.15 -0.05 -0.08 -0.04 6.85 6.82 1awwA13 MET 18 H 0.06 0.05 0.03 -0.55 8.47 8.06 1awwA13 MET 18 HA -0.07 0.02 0.39 -0.75 4.52 4.10 1awwA13 MET 18 HB2 -0.00 -0.06 0.11 -0.04 2.15 2.15 1awwA13 MET 18 HB3 -0.04 0.12 0.06 -0.04 2.03 2.13 1awwA13 MET 18 HG2 0.00 0.02 0.07 -0.04 2.63 2.68 1awwA13 MET 18 HG3 0.03 -0.03 0.04 -0.04 2.56 2.56 1awwA13 MET 18 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1awwA13 PRO 19 HA -0.22 0.05 0.23 -0.51 4.44 3.99 1awwA13 PRO 19 HB2 -0.06 -0.05 -0.07 -0.04 2.28 2.06 1awwA13 PRO 19 HB3 -0.07 0.33 0.05 -0.04 2.02 2.29 1awwA13 PRO 19 HG2 -0.04 0.03 0.04 -0.04 2.03 2.02 1awwA13 PRO 19 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1awwA13 PRO 19 HD2 -0.05 0.10 0.17 -0.04 3.68 3.85 1awwA13 PRO 19 HD3 -0.07 0.07 0.21 -0.04 3.65 3.82 1awwA13 MET 20 H -0.08 -0.11 0.10 -0.55 8.47 7.83 1awwA13 MET 20 HA -0.04 0.25 0.76 -0.75 4.52 4.73 1awwA13 MET 20 HB2 -0.06 -0.21 0.14 -0.04 2.15 1.99 1awwA13 MET 20 HB3 -0.04 0.05 0.03 -0.04 2.03 2.03 1awwA13 MET 20 HG2 -0.05 0.30 -0.28 -0.04 2.63 2.56 1awwA13 MET 20 HG3 -0.11 0.03 -0.38 -0.04 2.56 2.05 1awwA13 MET 20 HE3 0.07 -0.01 -0.03 -0.04 2.10 2.09 1awwA13 ASN 21 H -0.04 0.06 0.15 -0.55 8.53 8.15 1awwA13 ASN 21 HA -0.02 0.27 0.74 -0.75 4.76 5.00 1awwA13 ASN 21 HB2 -0.04 0.02 0.08 -0.04 2.88 2.90 1awwA13 ASN 21 HB3 -0.02 -0.06 0.19 -0.04 2.79 2.86 1awwA13 ASN 21 HD21 -0.02 0.02 0.03 -0.04 7.03 7.01 1awwA13 ASN 21 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 1awwA13 ALA 22 H -0.02 0.25 -0.49 -0.55 8.40 7.59 1awwA13 ALA 22 HA -0.01 0.05 0.23 -0.75 4.34 3.85 1awwA13 ALA 22 HB3 -0.01 0.07 -0.03 -0.04 1.41 1.40 1awwA13 ASN 23 H 0.00 -0.31 -0.55 -0.55 8.53 7.12 1awwA13 ASN 23 HA 0.01 0.30 0.86 -0.75 4.76 5.17 1awwA13 ASN 23 HB2 0.07 -0.14 0.01 -0.04 2.88 2.78 1awwA13 ASN 23 HB3 0.27 -0.04 -0.08 -0.04 2.79 2.90 1awwA13 ASN 23 HD21 0.00 -0.00 0.06 -0.04 7.03 7.05 1awwA13 ASN 23 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1awwA13 ASP 24 H 0.04 -0.13 0.10 -0.55 8.40 7.87 1awwA13 ASP 24 HA 0.19 -0.08 0.45 -0.75 4.63 4.44 1awwA13 ASP 24 HB2 -0.14 -0.40 0.20 -0.04 2.71 2.33 1awwA13 ASP 24 HB3 -0.43 0.32 -0.09 -0.04 2.70 2.47 1awwA13 LEU 25 H 0.08 0.20 0.27 -0.55 8.37 8.37 1awwA13 LEU 25 HA -0.04 0.09 0.40 -0.75 4.35 4.05 1awwA13 LEU 25 HB2 -0.01 -0.12 -0.12 -0.04 1.64 1.35 1awwA13 LEU 25 HB3 -0.05 0.23 0.02 -0.04 1.64 1.80 1awwA13 LEU 25 HG -0.16 -0.01 -0.48 -0.04 1.64 0.94 1awwA13 LEU 25 HD13 -0.00 -0.10 -0.12 -0.04 0.93 0.67 1awwA13 LEU 25 HD23 -0.16 -0.04 -0.48 -0.04 0.89 0.17 1awwA13 GLN 26 H -0.05 0.11 0.07 -0.55 8.47 8.06 1awwA13 GLN 26 HA -0.10 0.03 0.36 -0.75 4.36 3.90 1awwA13 GLN 26 HB2 -0.03 -0.00 0.17 -0.04 2.15 2.25 1awwA13 GLN 26 HB3 0.01 -0.07 0.21 -0.04 2.02 2.13 1awwA13 GLN 26 HG2 0.04 0.03 -0.02 -0.04 2.40 2.41 1awwA13 GLN 26 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 1awwA13 GLN 26 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1awwA13 GLN 26 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1awwA13 LEU 27 H -0.05 0.58 0.28 -0.55 8.37 8.63 1awwA13 LEU 27 HA 0.07 0.04 0.34 -0.75 4.35 4.04 1awwA13 LEU 27 HB2 0.25 0.13 0.11 -0.04 1.64 2.09 1awwA13 LEU 27 HB3 0.30 0.01 0.07 -0.04 1.64 1.99 1awwA13 LEU 27 HG -0.97 -0.05 -0.19 -0.04 1.64 0.39 1awwA13 LEU 27 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1awwA13 LEU 27 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.87 1awwA13 ARG 28 H 0.41 0.28 0.05 -0.55 8.46 8.64 1awwA13 ARG 28 HA 0.15 -0.07 0.37 -0.75 4.34 4.04 1awwA13 ARG 28 HB2 0.19 -0.03 -0.43 -0.04 1.90 1.59 1awwA13 ARG 28 HB3 0.09 -0.03 0.01 -0.04 1.80 1.83 1awwA13 ARG 28 HG2 0.10 -0.09 0.16 -0.04 1.67 1.80 1awwA13 ARG 28 HG3 0.11 0.19 -0.11 -0.04 1.67 1.82 1awwA13 ARG 28 HD2 0.07 -0.00 -0.04 -0.04 3.22 3.20 1awwA13 ARG 28 HD3 0.05 -0.00 0.01 -0.04 3.22 3.24 1awwA13 LYS 29 H 0.05 0.13 0.03 -0.55 8.42 8.07 1awwA13 LYS 29 HA -0.03 0.38 0.60 -0.75 4.32 4.51 1awwA13 LYS 29 HB2 -0.13 0.20 0.15 -0.04 1.87 2.05 1awwA13 LYS 29 HB3 -0.03 -0.20 -0.11 -0.04 1.79 1.41 1awwA13 LYS 29 HG2 -0.00 -0.09 0.22 -0.04 1.46 1.54 1awwA13 LYS 29 HG3 -0.05 0.03 -0.00 -0.04 1.46 1.40 1awwA13 LYS 29 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1awwA13 LYS 29 HD3 0.00 -0.01 0.04 -0.04 1.68 1.66 1awwA13 LYS 29 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.93 1awwA13 LYS 29 HE3 -0.09 0.08 0.03 -0.04 2.99 2.97 1awwA13 GLY 30 H -0.06 0.92 0.33 -0.55 8.43 9.08 1awwA13 GLY 30 HA2 -0.07 -0.00 0.43 -0.51 4.01 3.86 1awwA13 GLY 30 HA3 -0.05 0.07 0.65 -0.51 4.01 4.17 1awwA13 ASP 31 H -0.04 0.01 -0.78 -0.55 8.40 7.04 1awwA13 ASP 31 HA -0.11 0.10 0.49 -0.75 4.63 4.37 1awwA13 ASP 31 HB2 -0.00 -0.08 -0.18 -0.04 2.71 2.40 1awwA13 ASP 31 HB3 -0.16 0.06 -0.10 -0.04 2.70 2.46 1awwA13 GLU 32 H -0.28 0.15 0.19 -0.55 8.60 8.11 1awwA13 GLU 32 HA -0.56 0.11 0.93 -0.75 4.29 4.01 1awwA13 GLU 32 HB2 -0.19 -0.06 0.06 -0.04 2.09 1.86 1awwA13 GLU 32 HB3 -0.19 0.09 0.07 -0.04 1.99 1.91 1awwA13 GLU 32 HG2 -0.11 0.22 -0.02 -0.04 2.34 2.39 1awwA13 GLU 32 HG3 -0.16 0.04 -0.58 -0.04 2.34 1.59 1awwA13 TYR 33 H -0.17 0.64 0.27 -0.55 8.29 8.48 1awwA13 TYR 33 HA 0.13 0.16 0.86 -0.75 4.56 4.95 1awwA13 TYR 33 HB2 0.13 -0.09 -0.19 -0.04 3.06 2.87 1awwA13 TYR 33 HB3 0.15 0.23 -0.08 -0.04 2.98 3.23 1awwA13 TYR 33 HD2 0.11 -0.04 -0.24 -0.04 7.15 6.95 1awwA13 TYR 33 HE2 0.09 0.05 -0.25 -0.04 6.85 6.70 1awwA13 PHE 34 H 0.42 0.79 0.25 -0.55 8.34 9.25 1awwA13 PHE 34 HA 0.09 0.18 0.71 -0.75 4.62 4.84 1awwA13 PHE 34 HB2 0.09 0.05 0.14 -0.04 3.15 3.38 1awwA13 PHE 34 HB3 0.06 0.06 0.02 -0.04 3.06 3.16 1awwA13 PHE 34 HD2 0.05 0.01 -0.06 -0.04 7.28 7.24 1awwA13 PHE 34 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.31 1awwA13 PHE 34 HZ 0.01 -0.05 -0.01 -0.04 7.32 7.24 1awwA13 ILE 35 H 0.07 -0.03 -0.29 -0.55 8.25 7.45 1awwA13 ILE 35 HA 0.15 0.03 0.40 -0.75 4.18 4.00 1awwA13 ILE 35 HB -0.03 -0.12 -0.24 -0.04 1.89 1.46 1awwA13 ILE 35 HG12 0.09 -0.07 -0.29 -0.04 1.49 1.18 1awwA13 ILE 35 HG13 -0.10 0.09 -0.17 -0.04 1.21 0.98 1awwA13 ILE 35 HG23 -0.21 0.02 -0.22 -0.04 0.93 0.48 1awwA13 ILE 35 HD13 0.36 0.01 -0.20 -0.04 0.88 1.02 1awwA13 LEU 36 H 0.02 -0.11 0.04 -0.55 8.37 7.77 1awwA13 LEU 36 HA 0.03 0.22 0.83 -0.75 4.35 4.68 1awwA13 LEU 36 HB2 0.05 0.18 0.13 -0.04 1.64 1.96 1awwA13 LEU 36 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 1awwA13 LEU 36 HG 0.05 0.06 0.07 -0.04 1.64 1.78 1awwA13 LEU 36 HD13 0.10 0.06 -0.21 -0.04 0.93 0.84 1awwA13 LEU 36 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 1awwA13 GLU 37 H -0.00 -0.01 0.08 -0.55 8.60 8.12 1awwA13 GLU 37 HA -0.09 0.02 0.47 -0.75 4.29 3.93 1awwA13 GLU 37 HB2 -0.01 0.18 -0.43 -0.04 2.09 1.80 1awwA13 GLU 37 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 1awwA13 GLU 37 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 1awwA13 GLU 37 HG3 -0.02 0.03 0.11 -0.04 2.34 2.41 1awwA13 GLU 38 H -0.19 0.13 0.12 -0.55 8.60 8.11 1awwA13 GLU 38 HA -0.03 0.04 0.54 -0.75 4.29 4.09 1awwA13 GLU 38 HB2 -0.00 0.07 0.05 -0.04 2.09 2.16 1awwA13 GLU 38 HB3 -0.73 0.02 0.08 -0.04 1.99 1.32 1awwA13 GLU 38 HG2 -0.06 -0.01 0.13 -0.04 2.34 2.36 1awwA13 GLU 38 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.26 1awwA13 SER 39 H 0.41 0.33 0.18 -0.55 8.46 8.83 1awwA13 SER 39 HA 0.13 0.16 0.58 -0.75 4.49 4.61 1awwA13 SER 39 HB2 0.35 0.23 0.22 -0.04 3.95 4.71 1awwA13 SER 39 HB3 0.21 -0.01 0.20 -0.04 3.93 4.29 1awwA13 ASN 40 H 0.11 0.18 -0.69 -0.55 8.53 7.58 1awwA13 ASN 40 HA 0.09 -0.01 0.23 -0.75 4.76 4.31 1awwA13 ASN 40 HB2 0.07 -0.04 -0.42 -0.04 2.88 2.45 1awwA13 ASN 40 HB3 0.08 0.10 0.19 -0.04 2.79 3.12 1awwA13 ASN 40 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 1awwA13 ASN 40 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 1awwA13 LEU 41 H 0.26 0.04 -0.36 -0.55 8.37 7.77 1awwA13 LEU 41 HA 0.14 0.10 0.43 -0.75 4.35 4.27 1awwA13 LEU 41 HB2 0.20 -0.10 0.09 -0.04 1.64 1.79 1awwA13 LEU 41 HB3 0.14 0.24 -0.10 -0.04 1.64 1.88 1awwA13 LEU 41 HG 0.26 -0.20 -0.39 -0.04 1.64 1.27 1awwA13 LEU 41 HD13 0.36 -0.03 -0.10 -0.04 0.93 1.11 1awwA13 LEU 41 HD23 0.15 0.00 -0.02 -0.04 0.89 0.97 1awwA13 PRO 42 HA -0.14 0.08 0.41 -0.51 4.44 4.28 1awwA13 PRO 42 HB2 -0.90 -0.03 0.08 -0.04 2.28 1.39 1awwA13 PRO 42 HB3 -0.36 0.01 0.17 -0.04 2.02 1.80 1awwA13 PRO 42 HG2 -0.10 0.05 0.12 -0.04 2.03 2.05 1awwA13 PRO 42 HG3 -0.11 0.09 0.11 -0.04 2.03 2.08 1awwA13 PRO 42 HD2 0.11 0.17 0.23 -0.04 3.68 4.15 1awwA13 PRO 42 HD3 0.04 0.17 0.16 -0.04 3.65 3.99 1awwA13 TRP 43 H 0.03 0.10 -0.21 -0.55 7.97 7.34 1awwA13 TRP 43 HA -0.30 0.13 0.33 -0.75 4.62 4.02 1awwA13 TRP 43 HB2 -0.07 0.05 0.09 -0.04 3.23 3.26 1awwA13 TRP 43 HB3 -0.07 0.00 0.01 -0.04 3.23 3.13 1awwA13 TRP 43 HD1 -0.12 0.03 0.04 -0.04 7.22 7.13 1awwA13 TRP 43 HE1 -0.16 0.04 0.01 -0.04 10.20 10.05 1awwA13 TRP 43 HE3 -0.10 -0.05 -0.17 -0.04 7.59 7.22 1awwA13 TRP 43 HZ2 -0.27 0.03 -0.00 -0.04 7.44 7.16 1awwA13 TRP 43 HZ3 -0.73 0.07 -0.04 -0.04 7.13 6.39 1awwA13 TRP 43 HH2 -0.61 0.05 -0.01 -0.04 7.19 6.58 1awwA13 TRP 44 H 0.07 0.11 0.33 -0.55 7.97 7.93 1awwA13 TRP 44 HA 0.17 0.11 0.89 -0.75 4.62 5.04 1awwA13 TRP 44 HB2 0.10 -0.00 0.06 -0.04 3.23 3.34 1awwA13 TRP 44 HB3 0.08 -0.13 0.06 -0.04 3.23 3.20 1awwA13 TRP 44 HD1 0.10 -0.02 -0.30 -0.04 7.22 6.96 1awwA13 TRP 44 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.09 1awwA13 TRP 44 HE3 0.06 -0.08 -0.10 -0.04 7.59 7.43 1awwA13 TRP 44 HZ2 -0.02 -0.03 -0.00 -0.04 7.44 7.35 1awwA13 TRP 44 HZ3 0.05 0.01 -0.13 -0.04 7.13 7.03 1awwA13 TRP 44 HH2 0.01 0.09 -0.07 -0.04 7.19 7.17 1awwA13 ARG 45 H 0.30 0.11 0.02 -0.55 8.46 8.34 1awwA13 ARG 45 HA -0.06 0.47 0.89 -0.75 4.34 4.88 1awwA13 ARG 45 HB2 -0.03 0.01 -0.13 -0.04 1.90 1.71 1awwA13 ARG 45 HB3 0.04 -0.03 0.19 -0.04 1.80 1.97 1awwA13 ARG 45 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1awwA13 ARG 45 HG3 -0.12 0.07 0.00 -0.04 1.67 1.58 1awwA13 ARG 45 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1awwA13 ARG 45 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1awwA13 ALA 46 H 0.17 0.18 -0.08 -0.55 8.40 8.12 1awwA13 ALA 46 HA 0.14 0.17 0.81 -0.75 4.34 4.71 1awwA13 ALA 46 HB3 0.26 -0.03 -0.24 -0.04 1.41 1.36 1awwA13 ARG 47 H 0.20 0.61 0.30 -0.55 8.46 9.01 1awwA13 ARG 47 HA 0.07 0.40 0.89 -0.75 4.34 4.96 1awwA13 ARG 47 HB2 0.12 0.02 0.04 -0.04 1.90 2.03 1awwA13 ARG 47 HB3 0.07 -0.07 -0.18 -0.04 1.80 1.58 1awwA13 ARG 47 HG2 0.03 -0.03 -0.78 -0.04 1.67 0.85 1awwA13 ARG 47 HG3 0.05 -0.04 -0.43 -0.04 1.67 1.21 1awwA13 ARG 47 HD2 0.02 0.00 -0.13 -0.04 3.22 3.07 1awwA13 ARG 47 HD3 0.02 0.01 -0.11 -0.04 3.22 3.10 1awwA13 ASP 48 H 0.10 0.29 0.13 -0.55 8.40 8.37 1awwA13 ASP 48 HA 0.46 0.20 0.69 -0.75 4.63 5.23 1awwA13 ASP 48 HB2 0.26 -0.02 0.17 -0.04 2.71 3.07 1awwA13 ASP 48 HB3 0.12 0.11 -0.06 -0.04 2.70 2.83 1awwA13 LYS 49 H 0.19 0.21 0.16 -0.55 8.42 8.43 1awwA13 LYS 49 HA 0.12 0.16 0.50 -0.75 4.32 4.35 1awwA13 LYS 49 HB2 0.10 0.06 0.14 -0.04 1.87 2.13 1awwA13 LYS 49 HB3 0.09 -0.01 0.10 -0.04 1.79 1.93 1awwA13 LYS 49 HG2 0.05 0.00 0.01 -0.04 1.46 1.49 1awwA13 LYS 49 HG3 0.05 0.01 0.01 -0.04 1.46 1.49 1awwA13 LYS 49 HD2 0.10 0.02 0.09 -0.04 1.69 1.86 1awwA13 LYS 49 HD3 0.07 0.01 0.04 -0.04 1.68 1.75 1awwA13 LYS 49 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1awwA13 LYS 49 HE3 0.03 -0.00 0.09 -0.04 2.99 3.07 1awwA13 ASN 50 H 0.08 0.02 -0.21 -0.55 8.53 7.87 1awwA13 ASN 50 HA 0.03 0.19 0.53 -0.75 4.76 4.75 1awwA13 ASN 50 HB2 0.05 -0.07 0.07 -0.04 2.88 2.89 1awwA13 ASN 50 HB3 0.03 0.05 0.09 -0.04 2.79 2.92 1awwA13 ASN 50 HD21 0.06 -0.15 -0.09 -0.04 7.03 6.80 1awwA13 ASN 50 HD22 0.04 0.04 -0.05 -0.04 7.74 7.73 1awwA13 GLY 51 H 0.04 0.26 -0.74 -0.55 8.43 7.44 1awwA13 GLY 51 HA2 -0.01 0.06 0.18 -0.51 4.01 3.73 1awwA13 GLY 51 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 1awwA13 GLN 52 H 0.04 -0.12 -0.42 -0.55 8.47 7.43 1awwA13 GLN 52 HA 0.01 0.19 0.78 -0.75 4.36 4.58 1awwA13 GLN 52 HB2 0.03 -0.19 0.01 -0.04 2.15 1.95 1awwA13 GLN 52 HB3 0.01 0.10 -0.07 -0.04 2.02 2.01 1awwA13 GLN 52 HG2 0.00 0.07 -0.05 -0.04 2.40 2.38 1awwA13 GLN 52 HG3 0.01 0.13 -0.20 -0.04 2.39 2.29 1awwA13 GLN 52 HE21 0.00 0.04 -0.01 -0.04 6.97 6.95 1awwA13 GLN 52 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1awwA13 GLU 53 H -0.00 0.16 0.11 -0.55 8.60 8.32 1awwA13 GLU 53 HA 0.02 0.13 0.37 -0.75 4.29 4.06 1awwA13 GLU 53 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.08 1awwA13 GLU 53 HB3 -0.03 0.04 -0.07 -0.04 1.99 1.89 1awwA13 GLU 53 HG2 0.01 0.04 -0.13 -0.04 2.34 2.21 1awwA13 GLU 53 HG3 0.00 -0.05 -0.12 -0.04 2.34 2.14 1awwA13 GLY 54 H -0.02 0.47 0.17 -0.55 8.43 8.51 1awwA13 GLY 54 HA2 -0.09 0.17 0.44 -0.51 4.01 4.03 1awwA13 GLY 54 HA3 -0.02 -0.03 0.26 -0.51 4.01 3.70 1awwA13 TYR 55 H 0.15 0.02 0.21 -0.55 8.29 8.12 1awwA13 TYR 55 HA 0.17 0.57 0.77 -0.75 4.56 5.32 1awwA13 TYR 55 HB2 0.13 -0.14 0.10 -0.04 3.06 3.11 1awwA13 TYR 55 HB3 0.37 -0.04 0.02 -0.04 2.98 3.29 1awwA13 TYR 55 HD2 0.12 -0.11 -0.12 -0.04 7.15 7.01 1awwA13 TYR 55 HE2 0.05 0.02 -0.10 -0.04 6.85 6.78 1awwA13 ILE 56 H 0.40 0.08 0.17 -0.55 8.25 8.34 1awwA13 ILE 56 HA 0.07 0.27 0.72 -0.75 4.18 4.48 1awwA13 ILE 56 HB 0.14 -0.20 0.10 -0.04 1.89 1.89 1awwA13 ILE 56 HG12 0.14 -0.01 -0.82 -0.04 1.49 0.76 1awwA13 ILE 56 HG13 0.22 -0.07 -0.24 -0.04 1.21 1.08 1awwA13 ILE 56 HG23 -0.11 0.02 -0.26 -0.04 0.93 0.54 1awwA13 ILE 56 HD13 -0.17 0.08 -0.16 -0.04 0.88 0.58 1awwA13 PRO 57 HA -1.80 -0.00 0.27 -0.51 4.44 2.40 1awwA13 PRO 57 HB2 -0.93 -0.12 0.12 -0.04 2.28 1.31 1awwA13 PRO 57 HB3 -2.15 0.06 0.08 -0.04 2.02 -0.03 1awwA13 PRO 57 HG2 -0.83 0.07 0.06 -0.04 2.03 1.30 1awwA13 PRO 57 HG3 -1.17 0.08 0.04 -0.04 2.03 0.93 1awwA13 PRO 57 HD2 -0.03 0.18 0.12 -0.04 3.68 3.91 1awwA13 PRO 57 HD3 0.29 0.14 -0.03 -0.04 3.65 4.00 1awwA13 SER 58 H -1.12 0.28 0.14 -0.55 8.46 7.21 1awwA13 SER 58 HA -1.26 0.06 0.34 -0.75 4.49 2.87 1awwA13 SER 58 HB2 -0.66 0.20 0.31 -0.04 3.95 3.76 1awwA13 SER 58 HB3 -0.40 -0.19 0.23 -0.04 3.93 3.53 1awwA13 ASN 59 H -0.42 -0.03 -0.23 -0.55 8.53 7.30 1awwA13 ASN 59 HA -0.07 0.09 0.38 -0.75 4.76 4.40 1awwA13 ASN 59 HB2 -0.05 0.04 0.03 -0.04 2.88 2.86 1awwA13 ASN 59 HB3 -0.16 -0.04 0.09 -0.04 2.79 2.64 1awwA13 ASN 59 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.96 1awwA13 ASN 59 HD22 -0.12 -0.00 -0.04 -0.04 7.74 7.54 1awwA13 TYR 60 H -0.09 0.04 -0.32 -0.55 8.29 7.37 1awwA13 TYR 60 HA 0.03 -0.05 0.47 -0.75 4.56 4.26 1awwA13 TYR 60 HB2 -0.31 0.12 0.18 -0.04 3.06 3.01 1awwA13 TYR 60 HB3 -0.04 0.00 -0.02 -0.04 2.98 2.88 1awwA13 TYR 60 HD2 -0.08 0.00 -0.15 -0.04 7.15 6.87 1awwA13 TYR 60 HE2 -0.09 0.18 -0.08 -0.04 6.85 6.82 1awwA13 VAL 61 H -0.08 0.34 -0.12 -0.55 8.24 7.83 1awwA13 VAL 61 HA 0.12 0.09 0.75 -0.75 4.13 4.34 1awwA13 VAL 61 HB 0.26 0.02 0.07 -0.04 2.12 2.43 1awwA13 VAL 61 HG13 0.24 -0.06 -0.13 -0.04 0.97 0.98 1awwA13 VAL 61 HG23 -0.16 0.02 -0.21 -0.04 0.95 0.56 1awwA13 THR 62 H 0.12 0.21 0.04 -0.55 8.28 8.10 1awwA13 THR 62 HA 0.15 0.19 0.64 -0.75 4.39 4.61 1awwA13 THR 62 HB 0.05 0.17 -0.27 -0.04 4.32 4.22 1awwA13 THR 62 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1awwA13 GLU 63 H 0.04 0.21 0.16 -0.55 8.60 8.46 1awwA13 GLU 63 HA 0.02 0.18 0.77 -0.75 4.29 4.50 1awwA13 GLU 63 HB2 0.01 0.06 0.21 -0.04 2.09 2.33 1awwA13 GLU 63 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1awwA13 GLU 63 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 1awwA13 GLU 63 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1awwA13 ALA 64 H -0.04 0.39 -0.11 -0.55 8.40 8.09 1awwA13 ALA 64 HA -0.09 0.06 -0.17 -0.75 4.34 3.39 1awwA13 ALA 64 HB3 -0.14 -0.03 -0.08 -0.04 1.41 1.12 1awwA13 GLU 65 H -0.04 -0.01 -0.61 -0.55 8.60 7.39 1awwA13 GLU 65 HA -0.04 0.25 0.76 -0.75 4.29 4.51 1awwA13 GLU 65 HB2 -0.04 -0.02 -0.10 -0.04 2.09 1.89 1awwA13 GLU 65 HB3 -0.03 -0.21 0.06 -0.04 1.99 1.77 1awwA13 GLU 65 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1awwA13 GLU 65 HG3 -0.05 0.22 -0.34 -0.04 2.34 2.14 1awwA13 ASP 66 H -0.02 0.11 0.12 -0.55 8.40 8.06 1awwA13 ASP 66 HA -0.01 0.18 0.62 -0.75 4.63 4.66 1awwA13 ASP 66 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.74 1awwA13 ASP 66 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.66 1awwA13 SER 67 H -0.02 -0.03 -0.07 -0.55 8.46 7.80 1awwA13 SER 67 HA -0.01 0.21 0.45 -0.75 4.49 4.38 1awwA13 SER 67 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1awwA13 SER 67 HB3 -0.01 0.05 0.04 -0.04 3.93 3.97