============================================================================= 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 64.147 -8.984 -0.778 -99.200 -91.000 TYR 17 0.840 53.887 -7.776 4.030 -99.200 -91.000 TYR 33 0.840 53.921 -2.138 -3.240 -99.200 -91.000 PHE 34 1.000 49.933 5.480 -6.741 -99.200 -91.000 TRP 43 1.040 55.664 -3.143 10.228 -99.200 -91.000 TRP6 43 1.020 55.545 -5.039 8.771 -99.200 -91.000 TRP 44 1.040 55.322 4.184 5.760 -99.200 -91.000 TRP6 44 1.020 56.492 4.721 3.745 -99.200 -91.000 TYR 55 0.840 49.060 -1.817 8.693 -99.200 -91.000 TYR 60 0.840 59.746 -7.416 3.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA15 GLY 1 HA2 0.00 0.01 0.17 -0.51 4.01 3.68 1awwA15 GLY 1 HA3 -0.00 -0.09 0.20 -0.51 4.01 3.60 1awwA15 SER 2 H -0.01 0.10 0.03 -0.55 8.46 8.03 1awwA15 SER 2 HA -0.02 0.20 0.65 -0.75 4.49 4.56 1awwA15 SER 2 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 1awwA15 SER 2 HB3 -0.01 0.09 -0.15 -0.04 3.93 3.83 1awwA15 MET 3 H -0.01 0.18 -0.04 -0.55 8.47 8.04 1awwA15 MET 3 HA -0.02 0.22 0.67 -0.75 4.52 4.63 1awwA15 MET 3 HB2 -0.01 -0.09 -0.03 -0.04 2.15 1.98 1awwA15 MET 3 HB3 -0.01 0.01 0.19 -0.04 2.03 2.18 1awwA15 MET 3 HG2 -0.01 0.19 -0.25 -0.04 2.63 2.52 1awwA15 MET 3 HG3 -0.01 -0.04 -0.05 -0.04 2.56 2.43 1awwA15 MET 3 HE3 -0.01 -0.01 0.04 -0.04 2.10 2.07 1awwA15 SER 4 H -0.02 0.18 -0.23 -0.55 8.46 7.84 1awwA15 SER 4 HA -0.02 0.07 0.50 -0.75 4.49 4.29 1awwA15 SER 4 HB2 -0.01 -0.07 -0.18 -0.04 3.95 3.65 1awwA15 SER 4 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.87 1awwA15 THR 5 H -0.02 0.14 0.03 -0.55 8.28 7.89 1awwA15 THR 5 HA -0.02 0.02 0.39 -0.75 4.39 4.03 1awwA15 THR 5 HB -0.01 0.12 -0.03 -0.04 4.32 4.35 1awwA15 THR 5 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1awwA15 SER 6 H -0.02 0.20 0.37 -0.55 8.46 8.47 1awwA15 SER 6 HA -0.02 0.02 0.33 -0.75 4.49 4.07 1awwA15 SER 6 HB2 -0.03 -0.04 -0.88 -0.04 3.95 2.95 1awwA15 SER 6 HB3 -0.04 -0.03 -0.01 -0.04 3.93 3.81 1awwA15 GLU 7 H -0.03 0.13 0.05 -0.55 8.60 8.20 1awwA15 GLU 7 HA -0.01 0.09 0.52 -0.75 4.29 4.14 1awwA15 GLU 7 HB2 -0.03 0.01 0.18 -0.04 2.09 2.20 1awwA15 GLU 7 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 1awwA15 GLU 7 HG2 -0.01 -0.05 -0.07 -0.04 2.34 2.17 1awwA15 GLU 7 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1awwA15 LEU 8 H -0.02 0.43 -0.07 -0.55 8.37 8.15 1awwA15 LEU 8 HA -0.05 0.14 0.54 -0.75 4.35 4.22 1awwA15 LEU 8 HB2 -0.03 0.15 0.10 -0.04 1.64 1.82 1awwA15 LEU 8 HB3 -0.01 -0.09 0.22 -0.04 1.64 1.72 1awwA15 LEU 8 HG 0.02 0.10 -0.09 -0.04 1.64 1.63 1awwA15 LEU 8 HD13 -0.04 -0.02 0.07 -0.04 0.93 0.90 1awwA15 LEU 8 HD23 -0.03 -0.04 0.01 -0.04 0.89 0.78 1awwA15 LYS 9 H -0.04 0.26 0.27 -0.55 8.42 8.36 1awwA15 LYS 9 HA 0.07 0.15 0.83 -0.75 4.32 4.61 1awwA15 LYS 9 HB2 0.01 0.05 -0.21 -0.04 1.87 1.67 1awwA15 LYS 9 HB3 0.03 0.09 0.12 -0.04 1.79 1.99 1awwA15 LYS 9 HG2 0.04 -0.10 0.16 -0.04 1.46 1.52 1awwA15 LYS 9 HG3 0.04 0.05 0.14 -0.04 1.46 1.65 1awwA15 LYS 9 HD2 0.02 0.02 -0.09 -0.04 1.69 1.60 1awwA15 LYS 9 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1awwA15 LYS 9 HE2 0.03 0.01 0.02 -0.04 2.99 3.00 1awwA15 LYS 9 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1awwA15 LYS 10 H 0.04 0.13 0.23 -0.55 8.42 8.26 1awwA15 LYS 10 HA 0.05 -0.02 1.02 -0.75 4.32 4.61 1awwA15 LYS 10 HB2 -0.25 0.09 0.36 -0.04 1.87 2.04 1awwA15 LYS 10 HB3 -0.28 0.00 0.12 -0.04 1.79 1.59 1awwA15 LYS 10 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.41 1awwA15 LYS 10 HG3 -0.12 -0.02 0.02 -0.04 1.46 1.30 1awwA15 LYS 10 HD2 0.10 -0.08 -0.15 -0.04 1.69 1.52 1awwA15 LYS 10 HD3 0.04 0.02 0.05 -0.04 1.68 1.74 1awwA15 LYS 10 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.86 1awwA15 LYS 10 HE3 0.22 0.03 -0.03 -0.04 2.99 3.17 1awwA15 VAL 11 H -0.03 0.41 0.32 -0.55 8.24 8.40 1awwA15 VAL 11 HA 0.07 -0.05 0.74 -0.75 4.13 4.13 1awwA15 VAL 11 HB 0.19 0.15 0.07 -0.04 2.12 2.49 1awwA15 VAL 11 HG13 0.37 -0.04 -0.10 -0.04 0.97 1.17 1awwA15 VAL 11 HG23 0.38 -0.07 -0.26 -0.04 0.95 0.96 1awwA15 VAL 12 H 0.02 0.40 -0.42 -0.55 8.24 7.68 1awwA15 VAL 12 HA -0.19 0.05 0.74 -0.75 4.13 3.98 1awwA15 VAL 12 HB -0.04 0.23 -0.24 -0.04 2.12 2.03 1awwA15 VAL 12 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 1awwA15 VAL 12 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.67 1awwA15 ALA 13 H -0.12 0.26 0.10 -0.55 8.40 8.09 1awwA15 ALA 13 HA 0.20 0.15 0.93 -0.75 4.34 4.86 1awwA15 ALA 13 HB3 0.10 -0.06 -0.03 -0.04 1.41 1.38 1awwA15 LEU 14 H 0.15 0.45 0.36 -0.55 8.37 8.78 1awwA15 LEU 14 HA -0.21 0.09 0.89 -0.75 4.35 4.36 1awwA15 LEU 14 HB2 0.11 0.02 0.30 -0.04 1.64 2.03 1awwA15 LEU 14 HB3 -0.21 -0.10 0.05 -0.04 1.64 1.34 1awwA15 LEU 14 HG -0.00 -0.01 -0.23 -0.04 1.64 1.35 1awwA15 LEU 14 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1awwA15 LEU 14 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.64 1awwA15 TYR 15 H 0.32 0.13 0.23 -0.55 8.29 8.42 1awwA15 TYR 15 HA 0.09 0.15 0.80 -0.75 4.56 4.85 1awwA15 TYR 15 HB2 0.18 -0.00 0.02 -0.04 3.06 3.22 1awwA15 TYR 15 HB3 0.16 -0.04 0.11 -0.04 2.98 3.16 1awwA15 TYR 15 HD2 -0.13 -0.02 -0.02 -0.04 7.15 6.93 1awwA15 TYR 15 HE2 -0.10 0.01 -0.04 -0.04 6.85 6.69 1awwA15 ASP 16 H 0.30 0.11 0.05 -0.55 8.40 8.31 1awwA15 ASP 16 HA 0.19 0.02 0.28 -0.75 4.63 4.37 1awwA15 ASP 16 HB2 0.17 0.01 0.08 -0.04 2.71 2.94 1awwA15 ASP 16 HB3 0.13 -0.00 -0.02 -0.04 2.70 2.76 1awwA15 TYR 17 H 0.15 0.23 -0.23 -0.55 8.29 7.89 1awwA15 TYR 17 HA -0.01 0.12 0.46 -0.75 4.56 4.37 1awwA15 TYR 17 HB2 -0.32 0.20 -0.16 -0.04 3.06 2.73 1awwA15 TYR 17 HB3 -0.07 -0.05 -0.11 -0.04 2.98 2.71 1awwA15 TYR 17 HD2 -0.08 0.06 0.02 -0.04 7.15 7.11 1awwA15 TYR 17 HE2 0.12 0.13 -0.00 -0.04 6.85 7.05 1awwA15 MET 18 H 0.03 0.13 0.04 -0.55 8.47 8.12 1awwA15 MET 18 HA -0.16 0.05 0.61 -0.75 4.52 4.27 1awwA15 MET 18 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.15 1awwA15 MET 18 HB3 -0.04 0.15 0.01 -0.04 2.03 2.12 1awwA15 MET 18 HG2 -0.00 0.05 0.02 -0.04 2.63 2.66 1awwA15 MET 18 HG3 -0.02 0.04 0.01 -0.04 2.56 2.54 1awwA15 MET 18 HE3 0.05 0.06 0.00 -0.04 2.10 2.17 1awwA15 PRO 19 HA -0.16 -0.10 0.45 -0.51 4.44 4.12 1awwA15 PRO 19 HB2 -0.06 0.15 -0.14 -0.04 2.28 2.20 1awwA15 PRO 19 HB3 -0.09 -0.11 0.03 -0.04 2.02 1.82 1awwA15 PRO 19 HG2 -0.06 0.14 0.01 -0.04 2.03 2.08 1awwA15 PRO 19 HG3 -0.10 0.04 -0.07 -0.04 2.03 1.86 1awwA15 PRO 19 HD2 -0.08 0.18 0.19 -0.04 3.68 3.93 1awwA15 PRO 19 HD3 -0.16 0.03 0.27 -0.04 3.65 3.76 1awwA15 MET 20 H -0.04 -0.08 0.21 -0.55 8.47 8.01 1awwA15 MET 20 HA -0.01 0.24 0.77 -0.75 4.52 4.76 1awwA15 MET 20 HB2 -0.01 -0.10 0.11 -0.04 2.15 2.12 1awwA15 MET 20 HB3 -0.00 0.05 0.04 -0.04 2.03 2.08 1awwA15 MET 20 HG2 0.01 0.09 -0.27 -0.04 2.63 2.41 1awwA15 MET 20 HG3 0.05 -0.02 0.01 -0.04 2.56 2.55 1awwA15 MET 20 HE3 0.02 0.04 -0.12 -0.04 2.10 2.00 1awwA15 ASN 21 H -0.03 -0.21 0.09 -0.55 8.53 7.83 1awwA15 ASN 21 HA -0.02 0.29 0.88 -0.75 4.76 5.16 1awwA15 ASN 21 HB2 -0.04 -0.11 0.13 -0.04 2.88 2.82 1awwA15 ASN 21 HB3 -0.04 0.06 0.09 -0.04 2.79 2.86 1awwA15 ASN 21 HD21 -0.03 -0.11 -0.17 -0.04 7.03 6.68 1awwA15 ASN 21 HD22 -0.02 0.04 -0.06 -0.04 7.74 7.66 1awwA15 ALA 22 H -0.03 0.04 0.02 -0.55 8.40 7.88 1awwA15 ALA 22 HA -0.01 0.11 0.42 -0.75 4.34 4.11 1awwA15 ALA 22 HB3 -0.01 0.07 0.03 -0.04 1.41 1.46 1awwA15 ASN 23 H -0.01 0.00 0.13 -0.55 8.53 8.11 1awwA15 ASN 23 HA 0.15 0.21 0.60 -0.75 4.76 4.97 1awwA15 ASN 23 HB2 -0.06 -0.24 -0.09 -0.04 2.88 2.46 1awwA15 ASN 23 HB3 -0.03 0.01 -0.08 -0.04 2.79 2.65 1awwA15 ASN 23 HD21 0.32 -0.02 0.14 -0.04 7.03 7.43 1awwA15 ASN 23 HD22 0.06 -0.01 0.08 -0.04 7.74 7.83 1awwA15 ASP 24 H -0.01 -0.10 0.19 -0.55 8.40 7.94 1awwA15 ASP 24 HA 0.12 0.13 0.43 -0.75 4.63 4.55 1awwA15 ASP 24 HB2 -0.23 -0.08 0.07 -0.04 2.71 2.43 1awwA15 ASP 24 HB3 -0.77 0.13 0.06 -0.04 2.70 2.07 1awwA15 LEU 25 H -0.15 0.33 0.20 -0.55 8.37 8.21 1awwA15 LEU 25 HA -0.05 0.29 0.71 -0.75 4.35 4.55 1awwA15 LEU 25 HB2 0.00 -0.22 -0.15 -0.04 1.64 1.23 1awwA15 LEU 25 HB3 -0.10 0.08 -0.14 -0.04 1.64 1.43 1awwA15 LEU 25 HG -0.02 0.18 -0.11 -0.04 1.64 1.65 1awwA15 LEU 25 HD13 -0.12 -0.03 -0.30 -0.04 0.93 0.44 1awwA15 LEU 25 HD23 -0.01 0.10 -0.44 -0.04 0.89 0.50 1awwA15 GLN 26 H -0.21 -0.00 -0.18 -0.55 8.47 7.53 1awwA15 GLN 26 HA -0.13 -0.03 0.37 -0.75 4.36 3.82 1awwA15 GLN 26 HB2 -0.05 -0.04 -0.17 -0.04 2.15 1.85 1awwA15 GLN 26 HB3 -0.02 0.14 0.01 -0.04 2.02 2.11 1awwA15 GLN 26 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 1awwA15 GLN 26 HG3 -0.00 0.09 -0.00 -0.04 2.39 2.44 1awwA15 GLN 26 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1awwA15 GLN 26 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1awwA15 LEU 27 H -0.16 0.25 -0.02 -0.55 8.37 7.89 1awwA15 LEU 27 HA 0.05 0.17 0.41 -0.75 4.35 4.22 1awwA15 LEU 27 HB2 0.17 0.01 0.08 -0.04 1.64 1.86 1awwA15 LEU 27 HB3 0.27 0.06 0.11 -0.04 1.64 2.03 1awwA15 LEU 27 HG -0.94 0.08 -0.19 -0.04 1.64 0.54 1awwA15 LEU 27 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1awwA15 LEU 27 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 1awwA15 ARG 28 H 0.39 0.28 0.09 -0.55 8.46 8.66 1awwA15 ARG 28 HA 0.14 -0.05 0.35 -0.75 4.34 4.03 1awwA15 ARG 28 HB2 0.16 -0.00 -0.44 -0.04 1.90 1.58 1awwA15 ARG 28 HB3 0.08 -0.05 -0.01 -0.04 1.80 1.78 1awwA15 ARG 28 HG2 0.09 -0.10 0.16 -0.04 1.67 1.77 1awwA15 ARG 28 HG3 0.09 0.20 -0.09 -0.04 1.67 1.83 1awwA15 ARG 28 HD2 0.06 0.02 -0.05 -0.04 3.22 3.20 1awwA15 ARG 28 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 1awwA15 LYS 29 H 0.06 0.18 -0.01 -0.55 8.42 8.10 1awwA15 LYS 29 HA -0.00 0.23 0.43 -0.75 4.32 4.22 1awwA15 LYS 29 HB2 0.02 -0.13 -0.17 -0.04 1.87 1.55 1awwA15 LYS 29 HB3 0.00 -0.04 0.10 -0.04 1.79 1.82 1awwA15 LYS 29 HG2 -0.08 -0.05 -0.14 -0.04 1.46 1.15 1awwA15 LYS 29 HG3 -0.18 0.29 0.01 -0.04 1.46 1.55 1awwA15 LYS 29 HD2 -0.08 -0.13 0.09 -0.04 1.69 1.54 1awwA15 LYS 29 HD3 -0.04 -0.07 0.02 -0.04 1.68 1.54 1awwA15 LYS 29 HE2 -0.45 0.28 0.15 -0.04 2.99 2.92 1awwA15 LYS 29 HE3 -0.22 -0.09 0.06 -0.04 2.99 2.69 1awwA15 GLY 30 H -0.05 0.54 0.00 -0.55 8.43 8.37 1awwA15 GLY 30 HA2 -0.07 0.06 0.38 -0.51 4.01 3.87 1awwA15 GLY 30 HA3 -0.05 0.12 0.67 -0.51 4.01 4.24 1awwA15 ASP 31 H -0.04 -0.02 -0.77 -0.55 8.40 7.03 1awwA15 ASP 31 HA -0.13 0.08 0.46 -0.75 4.63 4.30 1awwA15 ASP 31 HB2 0.00 -0.11 -0.17 -0.04 2.71 2.39 1awwA15 ASP 31 HB3 -0.11 0.10 -0.05 -0.04 2.70 2.60 1awwA15 GLU 32 H -0.31 0.12 0.20 -0.55 8.60 8.07 1awwA15 GLU 32 HA -0.63 0.15 0.99 -0.75 4.29 4.05 1awwA15 GLU 32 HB2 -0.27 -0.03 0.09 -0.04 2.09 1.83 1awwA15 GLU 32 HB3 -0.24 0.13 0.14 -0.04 1.99 1.98 1awwA15 GLU 32 HG2 -0.14 -0.23 0.01 -0.04 2.34 1.93 1awwA15 GLU 32 HG3 -0.20 0.09 -0.50 -0.04 2.34 1.69 1awwA15 TYR 33 H -0.23 0.65 0.35 -0.55 8.29 8.50 1awwA15 TYR 33 HA -0.06 0.15 0.92 -0.75 4.56 4.82 1awwA15 TYR 33 HB2 0.09 -0.06 -0.11 -0.04 3.06 2.93 1awwA15 TYR 33 HB3 0.09 0.23 0.10 -0.04 2.98 3.35 1awwA15 TYR 33 HD2 0.07 0.01 -0.18 -0.04 7.15 7.01 1awwA15 TYR 33 HE2 0.07 0.04 -0.20 -0.04 6.85 6.71 1awwA15 PHE 34 H 0.31 0.78 0.38 -0.55 8.34 9.25 1awwA15 PHE 34 HA 0.07 0.15 1.02 -0.75 4.62 5.10 1awwA15 PHE 34 HB2 0.07 0.02 0.15 -0.04 3.15 3.34 1awwA15 PHE 34 HB3 0.03 0.05 -0.01 -0.04 3.06 3.08 1awwA15 PHE 34 HD2 0.03 0.10 -0.08 -0.04 7.28 7.29 1awwA15 PHE 34 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.27 1awwA15 PHE 34 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 1awwA15 ILE 35 H 0.15 0.74 0.49 -0.55 8.25 9.08 1awwA15 ILE 35 HA -0.00 -0.09 0.76 -0.75 4.18 4.09 1awwA15 ILE 35 HB -0.11 0.07 0.09 -0.04 1.89 1.90 1awwA15 ILE 35 HG12 0.14 -0.14 -0.25 -0.04 1.49 1.20 1awwA15 ILE 35 HG13 0.10 0.10 -0.23 -0.04 1.21 1.14 1awwA15 ILE 35 HG23 -0.81 -0.01 -0.09 -0.04 0.93 -0.01 1awwA15 ILE 35 HD13 0.41 -0.02 -0.24 -0.04 0.88 0.99 1awwA15 LEU 36 H -0.10 0.06 0.26 -0.55 8.37 8.04 1awwA15 LEU 36 HA -0.07 0.18 0.84 -0.75 4.35 4.54 1awwA15 LEU 36 HB2 -0.06 0.26 0.26 -0.04 1.64 2.06 1awwA15 LEU 36 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 1awwA15 LEU 36 HG -0.03 0.07 -0.18 -0.04 1.64 1.46 1awwA15 LEU 36 HD13 0.03 0.02 -0.13 -0.04 0.93 0.81 1awwA15 LEU 36 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1awwA15 GLU 37 H -0.23 -0.10 0.14 -0.55 8.60 7.87 1awwA15 GLU 37 HA -0.15 0.28 0.80 -0.75 4.29 4.47 1awwA15 GLU 37 HB2 -0.13 -0.09 0.18 -0.04 2.09 2.01 1awwA15 GLU 37 HB3 -0.11 -0.17 0.19 -0.04 1.99 1.86 1awwA15 GLU 37 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1awwA15 GLU 37 HG3 -0.05 0.07 0.09 -0.04 2.34 2.40 1awwA15 GLU 38 H -0.14 0.02 0.15 -0.55 8.60 8.08 1awwA15 GLU 38 HA -0.58 0.08 0.39 -0.75 4.29 3.42 1awwA15 GLU 38 HB2 -0.08 0.01 0.20 -0.04 2.09 2.17 1awwA15 GLU 38 HB3 -0.38 0.27 -0.01 -0.04 1.99 1.82 1awwA15 GLU 38 HG2 -0.13 -0.12 -0.35 -0.04 2.34 1.71 1awwA15 GLU 38 HG3 -0.04 -0.00 -0.09 -0.04 2.34 2.16 1awwA15 SER 39 H 0.08 -0.05 0.19 -0.55 8.46 8.13 1awwA15 SER 39 HA 0.09 0.08 0.38 -0.75 4.49 4.28 1awwA15 SER 39 HB2 0.24 0.09 0.13 -0.04 3.95 4.37 1awwA15 SER 39 HB3 0.15 -0.08 0.18 -0.04 3.93 4.13 1awwA15 ASN 40 H 0.12 0.09 0.13 -0.55 8.53 8.31 1awwA15 ASN 40 HA 0.12 0.23 0.63 -0.75 4.76 4.99 1awwA15 ASN 40 HB2 0.08 -0.05 0.13 -0.04 2.88 3.00 1awwA15 ASN 40 HB3 0.07 0.01 0.20 -0.04 2.79 3.03 1awwA15 ASN 40 HD21 0.06 0.01 0.04 -0.04 7.03 7.10 1awwA15 ASN 40 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1awwA15 LEU 41 H 0.22 0.09 -0.60 -0.55 8.37 7.53 1awwA15 LEU 41 HA 0.11 0.23 0.92 -0.75 4.35 4.85 1awwA15 LEU 41 HB2 0.23 -0.06 0.07 -0.04 1.64 1.84 1awwA15 LEU 41 HB3 0.15 -0.01 -0.08 -0.04 1.64 1.66 1awwA15 LEU 41 HG 0.31 0.10 -0.01 -0.04 1.64 1.99 1awwA15 LEU 41 HD13 0.39 -0.08 -0.15 -0.04 0.93 1.05 1awwA15 LEU 41 HD23 0.19 -0.04 -0.03 -0.04 0.89 0.97 1awwA15 PRO 42 HA -0.23 0.11 0.39 -0.51 4.44 4.20 1awwA15 PRO 42 HB2 -0.60 -0.05 0.03 -0.04 2.28 1.62 1awwA15 PRO 42 HB3 -0.25 0.05 0.13 -0.04 2.02 1.90 1awwA15 PRO 42 HG2 0.14 0.01 0.11 -0.04 2.03 2.25 1awwA15 PRO 42 HG3 -0.01 0.08 0.10 -0.04 2.03 2.17 1awwA15 PRO 42 HD2 0.19 0.08 0.23 -0.04 3.68 4.13 1awwA15 PRO 42 HD3 0.06 0.22 0.21 -0.04 3.65 4.10 1awwA15 TRP 43 H 0.30 0.05 -0.15 -0.55 7.97 7.63 1awwA15 TRP 43 HA -0.01 0.04 0.34 -0.75 4.62 4.24 1awwA15 TRP 43 HB2 0.12 0.01 -0.02 -0.04 3.23 3.30 1awwA15 TRP 43 HB3 0.24 0.01 -0.02 -0.04 3.23 3.43 1awwA15 TRP 43 HD1 -0.02 0.01 0.04 -0.04 7.22 7.21 1awwA15 TRP 43 HE1 -0.06 0.04 -0.00 -0.04 10.20 10.14 1awwA15 TRP 43 HE3 0.07 -0.04 -0.23 -0.04 7.59 7.35 1awwA15 TRP 43 HZ2 -0.10 0.03 -0.02 -0.04 7.44 7.31 1awwA15 TRP 43 HZ3 -0.53 0.02 -0.06 -0.04 7.13 6.52 1awwA15 TRP 43 HH2 -0.36 0.03 -0.02 -0.04 7.19 6.80 1awwA15 TRP 44 H 0.56 -0.07 0.14 -0.55 7.97 8.05 1awwA15 TRP 44 HA 0.15 0.16 0.75 -0.75 4.62 4.94 1awwA15 TRP 44 HB2 0.12 0.16 0.05 -0.04 3.23 3.52 1awwA15 TRP 44 HB3 0.07 -0.17 0.02 -0.04 3.23 3.11 1awwA15 TRP 44 HD1 0.11 0.13 0.03 -0.04 7.22 7.45 1awwA15 TRP 44 HE1 0.05 0.11 -0.08 -0.04 10.20 10.23 1awwA15 TRP 44 HE3 0.07 -0.10 -0.14 -0.04 7.59 7.38 1awwA15 TRP 44 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 1awwA15 TRP 44 HZ3 0.06 -0.00 -0.15 -0.04 7.13 7.00 1awwA15 TRP 44 HH2 0.03 0.01 -0.05 -0.04 7.19 7.13 1awwA15 ARG 45 H 0.12 0.12 0.01 -0.55 8.46 8.16 1awwA15 ARG 45 HA -0.21 0.57 0.99 -0.75 4.34 4.93 1awwA15 ARG 45 HB2 -0.13 -0.01 -0.10 -0.04 1.90 1.62 1awwA15 ARG 45 HB3 -0.07 -0.09 0.23 -0.04 1.80 1.82 1awwA15 ARG 45 HG2 -0.10 -0.04 0.05 -0.04 1.67 1.54 1awwA15 ARG 45 HG3 -0.24 0.21 0.10 -0.04 1.67 1.70 1awwA15 ARG 45 HD2 -0.12 0.02 -0.01 -0.04 3.22 3.07 1awwA15 ARG 45 HD3 -0.22 -0.00 -0.01 -0.04 3.22 2.94 1awwA15 ALA 46 H 0.08 0.10 -0.10 -0.55 8.40 7.93 1awwA15 ALA 46 HA 0.04 0.07 1.01 -0.75 4.34 4.71 1awwA15 ALA 46 HB3 0.19 -0.03 -0.00 -0.04 1.41 1.53 1awwA15 ARG 47 H 0.18 0.67 0.44 -0.55 8.46 9.19 1awwA15 ARG 47 HA 0.06 0.30 1.14 -0.75 4.34 5.10 1awwA15 ARG 47 HB2 0.15 -0.04 0.09 -0.04 1.90 2.07 1awwA15 ARG 47 HB3 0.11 -0.07 0.11 -0.04 1.80 1.91 1awwA15 ARG 47 HG2 0.02 0.09 -0.42 -0.04 1.67 1.32 1awwA15 ARG 47 HG3 0.03 -0.05 -0.34 -0.04 1.67 1.26 1awwA15 ARG 47 HD2 0.01 -0.07 -0.19 -0.04 3.22 2.93 1awwA15 ARG 47 HD3 -0.00 0.01 -0.37 -0.04 3.22 2.81 1awwA15 ASP 48 H 0.11 0.27 0.24 -0.55 8.40 8.48 1awwA15 ASP 48 HA 0.34 0.22 0.88 -0.75 4.63 5.32 1awwA15 ASP 48 HB2 0.19 -0.06 0.20 -0.04 2.71 3.00 1awwA15 ASP 48 HB3 0.12 0.20 0.02 -0.04 2.70 3.00 1awwA15 LYS 49 H 0.15 0.23 0.12 -0.55 8.42 8.36 1awwA15 LYS 49 HA 0.17 0.16 0.67 -0.75 4.32 4.56 1awwA15 LYS 49 HB2 0.08 0.01 0.18 -0.04 1.87 2.10 1awwA15 LYS 49 HB3 0.07 0.02 0.25 -0.04 1.79 2.10 1awwA15 LYS 49 HG2 0.15 0.03 0.01 -0.04 1.46 1.61 1awwA15 LYS 49 HG3 0.05 0.04 0.00 -0.04 1.46 1.52 1awwA15 LYS 49 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1awwA15 LYS 49 HD3 0.03 -0.00 0.06 -0.04 1.68 1.73 1awwA15 LYS 49 HE2 0.06 -0.00 0.06 -0.04 2.99 3.07 1awwA15 LYS 49 HE3 0.10 0.01 0.02 -0.04 2.99 3.07 1awwA15 ASN 50 H 0.10 0.10 -0.57 -0.55 8.53 7.61 1awwA15 ASN 50 HA 0.04 0.22 0.68 -0.75 4.76 4.95 1awwA15 ASN 50 HB2 0.05 -0.06 -0.08 -0.04 2.88 2.74 1awwA15 ASN 50 HB3 0.03 0.04 0.09 -0.04 2.79 2.92 1awwA15 ASN 50 HD21 0.03 -0.01 0.03 -0.04 7.03 7.03 1awwA15 ASN 50 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1awwA15 GLY 51 H 0.06 0.14 0.03 -0.55 8.43 8.12 1awwA15 GLY 51 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1awwA15 GLY 51 HA3 0.01 0.09 0.41 -0.51 4.01 4.01 1awwA15 GLN 52 H 0.04 -0.10 -0.21 -0.55 8.47 7.66 1awwA15 GLN 52 HA 0.01 0.22 0.87 -0.75 4.36 4.71 1awwA15 GLN 52 HB2 0.03 -0.15 -0.08 -0.04 2.15 1.91 1awwA15 GLN 52 HB3 0.01 0.07 -0.10 -0.04 2.02 1.95 1awwA15 GLN 52 HG2 0.00 0.04 -0.00 -0.04 2.40 2.40 1awwA15 GLN 52 HG3 0.01 0.16 -0.28 -0.04 2.39 2.24 1awwA15 GLN 52 HE21 0.02 -0.05 -0.08 -0.04 6.97 6.81 1awwA15 GLN 52 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 1awwA15 GLU 53 H -0.01 0.20 0.16 -0.55 8.60 8.41 1awwA15 GLU 53 HA -0.00 0.30 1.00 -0.75 4.29 4.83 1awwA15 GLU 53 HB2 -0.05 0.06 -0.07 -0.04 2.09 2.00 1awwA15 GLU 53 HB3 -0.02 -0.04 -0.18 -0.04 1.99 1.72 1awwA15 GLU 53 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.31 1awwA15 GLU 53 HG3 -0.03 0.03 0.04 -0.04 2.34 2.33 1awwA15 GLY 54 H -0.04 0.44 0.12 -0.55 8.43 8.40 1awwA15 GLY 54 HA2 -0.05 0.14 0.58 -0.51 4.01 4.17 1awwA15 GLY 54 HA3 -0.00 0.03 0.09 -0.51 4.01 3.62 1awwA15 TYR 55 H 0.17 -0.02 -0.06 -0.55 8.29 7.83 1awwA15 TYR 55 HA 0.22 0.51 1.05 -0.75 4.56 5.59 1awwA15 TYR 55 HB2 0.14 -0.11 -0.17 -0.04 3.06 2.88 1awwA15 TYR 55 HB3 0.37 -0.08 -0.07 -0.04 2.98 3.15 1awwA15 TYR 55 HD2 0.16 -0.03 -0.08 -0.04 7.15 7.16 1awwA15 TYR 55 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.77 1awwA15 ILE 56 H 0.46 0.16 0.07 -0.55 8.25 8.39 1awwA15 ILE 56 HA 0.26 0.20 0.81 -0.75 4.18 4.69 1awwA15 ILE 56 HB 0.34 -0.11 -0.04 -0.04 1.89 2.03 1awwA15 ILE 56 HG12 -0.09 0.06 -0.26 -0.04 1.49 1.16 1awwA15 ILE 56 HG13 -0.06 0.10 -0.25 -0.04 1.21 0.96 1awwA15 ILE 56 HG23 0.15 0.04 -0.25 -0.04 0.93 0.83 1awwA15 ILE 56 HD13 0.09 -0.02 -0.53 -0.04 0.88 0.38 1awwA15 PRO 57 HA -0.96 0.04 0.29 -0.51 4.44 3.30 1awwA15 PRO 57 HB2 -0.37 -0.18 0.05 -0.04 2.28 1.74 1awwA15 PRO 57 HB3 -1.71 0.06 0.06 -0.04 2.02 0.39 1awwA15 PRO 57 HG2 -0.93 0.06 0.08 -0.04 2.03 1.20 1awwA15 PRO 57 HG3 -1.21 0.06 0.04 -0.04 2.03 0.88 1awwA15 PRO 57 HD2 -0.07 0.15 0.16 -0.04 3.68 3.87 1awwA15 PRO 57 HD3 0.16 0.14 0.02 -0.04 3.65 3.93 1awwA15 SER 58 H -0.64 0.53 0.21 -0.55 8.46 8.01 1awwA15 SER 58 HA -0.80 0.08 0.36 -0.75 4.49 3.37 1awwA15 SER 58 HB2 -0.51 -0.10 0.32 -0.04 3.95 3.62 1awwA15 SER 58 HB3 -0.42 -0.02 -0.00 -0.04 3.93 3.45 1awwA15 ASN 59 H -0.36 -0.05 -0.22 -0.55 8.53 7.35 1awwA15 ASN 59 HA -0.18 0.14 0.44 -0.75 4.76 4.41 1awwA15 ASN 59 HB2 -0.20 0.04 0.01 -0.04 2.88 2.69 1awwA15 ASN 59 HB3 -0.22 -0.02 0.07 -0.04 2.79 2.57 1awwA15 ASN 59 HD21 -0.36 0.05 -0.15 -0.04 7.03 6.53 1awwA15 ASN 59 HD22 -0.27 -0.02 -0.07 -0.04 7.74 7.34 1awwA15 TYR 60 H -0.06 -0.05 -0.27 -0.55 8.29 7.36 1awwA15 TYR 60 HA 0.02 -0.02 0.38 -0.75 4.56 4.19 1awwA15 TYR 60 HB2 -0.25 0.02 0.13 -0.04 3.06 2.92 1awwA15 TYR 60 HB3 -0.01 -0.01 -0.02 -0.04 2.98 2.91 1awwA15 TYR 60 HD2 -0.14 -0.06 0.00 -0.04 7.15 6.91 1awwA15 TYR 60 HE2 -0.06 0.03 -0.06 -0.04 6.85 6.72 1awwA15 VAL 61 H -0.03 0.30 -0.39 -0.55 8.24 7.57 1awwA15 VAL 61 HA 0.10 0.07 0.91 -0.75 4.13 4.46 1awwA15 VAL 61 HB 0.19 0.08 0.04 -0.04 2.12 2.38 1awwA15 VAL 61 HG13 0.33 -0.07 -0.16 -0.04 0.97 1.03 1awwA15 VAL 61 HG23 -0.07 0.05 -0.13 -0.04 0.95 0.75 1awwA15 THR 62 H 0.03 0.27 0.03 -0.55 8.28 8.06 1awwA15 THR 62 HA -0.01 0.24 0.77 -0.75 4.39 4.63 1awwA15 THR 62 HB -0.02 0.09 -0.21 -0.04 4.32 4.14 1awwA15 THR 62 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.04 1awwA15 GLU 63 H 0.01 0.14 0.16 -0.55 8.60 8.36 1awwA15 GLU 63 HA 0.06 0.10 0.64 -0.75 4.29 4.33 1awwA15 GLU 63 HB2 0.02 -0.04 0.18 -0.04 2.09 2.20 1awwA15 GLU 63 HB3 0.00 0.12 0.10 -0.04 1.99 2.17 1awwA15 GLU 63 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1awwA15 GLU 63 HG3 0.04 -0.01 0.13 -0.04 2.34 2.46 1awwA15 ALA 64 H 0.02 0.20 0.06 -0.55 8.40 8.12 1awwA15 ALA 64 HA -0.07 -0.02 -0.09 -0.75 4.34 3.40 1awwA15 ALA 64 HB3 -0.07 -0.00 -0.04 -0.04 1.41 1.26 1awwA15 GLU 65 H -0.09 0.02 0.06 -0.55 8.60 8.04 1awwA15 GLU 65 HA -0.06 0.01 0.33 -0.75 4.29 3.82 1awwA15 GLU 65 HB2 -0.03 0.14 -0.58 -0.04 2.09 1.57 1awwA15 GLU 65 HB3 -0.03 -0.09 0.07 -0.04 1.99 1.89 1awwA15 GLU 65 HG2 -0.04 0.00 0.04 -0.04 2.34 2.30 1awwA15 GLU 65 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 1awwA15 ASP 66 H -0.03 0.08 0.05 -0.55 8.40 7.95 1awwA15 ASP 66 HA -0.03 0.29 0.82 -0.75 4.63 4.95 1awwA15 ASP 66 HB2 -0.03 -0.06 0.11 -0.04 2.71 2.69 1awwA15 ASP 66 HB3 -0.03 -0.01 0.23 -0.04 2.70 2.85 1awwA15 SER 67 H -0.02 0.28 -0.31 -0.55 8.46 7.86 1awwA15 SER 67 HA -0.01 0.16 0.47 -0.75 4.49 4.35 1awwA15 SER 67 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 1awwA15 SER 67 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82