============================================================================= 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 64.087 -9.341 -0.368 -99.200 -91.000 TYR 17 0.840 53.592 -7.721 3.847 -99.200 -91.000 TYR 33 0.840 53.885 -2.025 -3.288 -99.200 -91.000 PHE 34 1.000 50.093 5.726 -6.648 -99.200 -91.000 TRP 43 1.040 55.528 -3.265 10.220 -99.200 -91.000 TRP6 43 1.020 55.219 -5.155 8.779 -99.200 -91.000 TRP 44 1.040 55.268 4.438 5.891 -99.200 -91.000 TRP6 44 1.020 56.555 4.964 3.945 -99.200 -91.000 TYR 55 0.840 48.803 -2.165 8.594 -99.200 -91.000 TYR 60 0.840 59.271 -7.628 3.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA11 GLY 1 HA2 -0.01 -0.10 0.16 -0.51 4.01 3.55 1awwA11 GLY 1 HA3 -0.01 0.00 0.15 -0.51 4.01 3.65 1awwA11 SER 2 H -0.02 0.04 0.02 -0.55 8.46 7.95 1awwA11 SER 2 HA -0.02 -0.12 0.31 -0.75 4.49 3.91 1awwA11 SER 2 HB2 -0.01 0.23 0.06 -0.04 3.95 4.19 1awwA11 SER 2 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.86 1awwA11 MET 3 H -0.03 -0.05 0.02 -0.55 8.47 7.87 1awwA11 MET 3 HA -0.02 0.24 0.60 -0.75 4.52 4.59 1awwA11 MET 3 HB2 -0.02 0.05 0.01 -0.04 2.15 2.14 1awwA11 MET 3 HB3 -0.03 -0.19 0.15 -0.04 2.03 1.91 1awwA11 MET 3 HG2 -0.02 -0.03 -0.13 -0.04 2.63 2.40 1awwA11 MET 3 HG3 -0.02 0.08 0.01 -0.04 2.56 2.59 1awwA11 MET 3 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.02 1awwA11 SER 4 H -0.03 -0.09 0.05 -0.55 8.46 7.84 1awwA11 SER 4 HA -0.02 0.27 0.73 -0.75 4.49 4.72 1awwA11 SER 4 HB2 -0.03 0.03 -0.02 -0.04 3.95 3.89 1awwA11 SER 4 HB3 -0.02 0.12 -0.14 -0.04 3.93 3.85 1awwA11 THR 5 H -0.03 0.05 0.12 -0.55 8.28 7.86 1awwA11 THR 5 HA -0.04 -0.01 0.33 -0.75 4.39 3.92 1awwA11 THR 5 HB -0.03 0.01 0.16 -0.04 4.32 4.42 1awwA11 THR 5 HG23 -0.04 -0.05 0.00 -0.04 1.22 1.08 1awwA11 SER 6 H -0.02 0.07 -0.22 -0.55 8.46 7.74 1awwA11 SER 6 HA -0.01 0.21 0.85 -0.75 4.49 4.79 1awwA11 SER 6 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 1awwA11 SER 6 HB3 -0.02 0.10 -0.12 -0.04 3.93 3.86 1awwA11 GLU 7 H -0.01 0.16 -0.14 -0.55 8.60 8.07 1awwA11 GLU 7 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 1awwA11 GLU 7 HB2 -0.01 0.18 -0.22 -0.04 2.09 1.99 1awwA11 GLU 7 HB3 -0.00 0.03 0.16 -0.04 1.99 2.13 1awwA11 GLU 7 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1awwA11 GLU 7 HG3 -0.00 0.01 -0.06 -0.04 2.34 2.25 1awwA11 LEU 8 H 0.01 -0.04 0.00 -0.55 8.37 7.80 1awwA11 LEU 8 HA -0.01 0.18 0.52 -0.75 4.35 4.29 1awwA11 LEU 8 HB2 0.05 -0.05 0.09 -0.04 1.64 1.69 1awwA11 LEU 8 HB3 0.08 0.07 0.19 -0.04 1.64 1.94 1awwA11 LEU 8 HG -0.02 -0.11 -0.18 -0.04 1.64 1.29 1awwA11 LEU 8 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.82 1awwA11 LEU 8 HD23 -0.03 0.03 0.06 -0.04 0.89 0.91 1awwA11 LYS 9 H 0.03 0.33 0.26 -0.55 8.42 8.49 1awwA11 LYS 9 HA 0.03 0.21 0.85 -0.75 4.32 4.65 1awwA11 LYS 9 HB2 -0.06 0.06 -0.04 -0.04 1.87 1.78 1awwA11 LYS 9 HB3 -0.06 -0.04 0.15 -0.04 1.79 1.80 1awwA11 LYS 9 HG2 0.00 -0.03 0.19 -0.04 1.46 1.58 1awwA11 LYS 9 HG3 0.00 0.08 0.14 -0.04 1.46 1.65 1awwA11 LYS 9 HD2 -0.02 0.07 -0.03 -0.04 1.69 1.66 1awwA11 LYS 9 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.59 1awwA11 LYS 9 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 1awwA11 LYS 9 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1awwA11 LYS 10 H 0.00 0.30 0.29 -0.55 8.42 8.46 1awwA11 LYS 10 HA -0.03 -0.11 0.59 -0.75 4.32 4.03 1awwA11 LYS 10 HB2 -0.33 0.14 0.28 -0.04 1.87 1.91 1awwA11 LYS 10 HB3 -0.39 0.13 0.04 -0.04 1.79 1.52 1awwA11 LYS 10 HG2 -0.07 -0.08 -0.09 -0.04 1.46 1.18 1awwA11 LYS 10 HG3 -0.16 0.02 -0.12 -0.04 1.46 1.16 1awwA11 LYS 10 HD2 -0.02 0.13 -0.41 -0.04 1.69 1.35 1awwA11 LYS 10 HD3 -0.01 -0.14 -0.11 -0.04 1.68 1.38 1awwA11 LYS 10 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1awwA11 LYS 10 HE3 -0.02 0.06 -0.08 -0.04 2.99 2.91 1awwA11 VAL 11 H -0.06 0.41 0.26 -0.55 8.24 8.30 1awwA11 VAL 11 HA 0.03 -0.05 0.66 -0.75 4.13 4.01 1awwA11 VAL 11 HB 0.14 0.08 0.10 -0.04 2.12 2.40 1awwA11 VAL 11 HG13 0.34 -0.05 -0.03 -0.04 0.97 1.19 1awwA11 VAL 11 HG23 0.34 -0.06 -0.27 -0.04 0.95 0.92 1awwA11 VAL 12 H -0.02 0.14 -0.62 -0.55 8.24 7.19 1awwA11 VAL 12 HA -0.23 0.10 0.63 -0.75 4.13 3.88 1awwA11 VAL 12 HB -0.06 0.06 -0.22 -0.04 2.12 1.85 1awwA11 VAL 12 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 1awwA11 VAL 12 HG23 -0.10 -0.06 -0.21 -0.04 0.95 0.54 1awwA11 ALA 13 H -0.15 0.25 0.04 -0.55 8.40 8.00 1awwA11 ALA 13 HA 0.14 0.13 0.86 -0.75 4.34 4.71 1awwA11 ALA 13 HB3 0.05 -0.07 -0.12 -0.04 1.41 1.23 1awwA11 LEU 14 H 0.05 0.65 0.29 -0.55 8.37 8.82 1awwA11 LEU 14 HA -0.23 0.02 0.76 -0.75 4.35 4.15 1awwA11 LEU 14 HB2 -0.20 0.03 0.40 -0.04 1.64 1.82 1awwA11 LEU 14 HB3 -0.71 -0.09 0.10 -0.04 1.64 0.90 1awwA11 LEU 14 HG -0.10 -0.07 -0.15 -0.04 1.64 1.27 1awwA11 LEU 14 HD13 -0.12 0.00 -0.05 -0.04 0.93 0.72 1awwA11 LEU 14 HD23 -0.19 -0.04 -0.05 -0.04 0.89 0.58 1awwA11 TYR 15 H 0.03 0.11 0.20 -0.55 8.29 8.08 1awwA11 TYR 15 HA 0.08 0.11 0.70 -0.75 4.56 4.70 1awwA11 TYR 15 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1awwA11 TYR 15 HB3 0.12 -0.03 0.11 -0.04 2.98 3.15 1awwA11 TYR 15 HD2 -0.25 0.00 0.02 -0.04 7.15 6.89 1awwA11 TYR 15 HE2 -0.12 0.01 -0.02 -0.04 6.85 6.69 1awwA11 ASP 16 H 0.31 0.07 0.05 -0.55 8.40 8.28 1awwA11 ASP 16 HA 0.21 0.01 0.23 -0.75 4.63 4.33 1awwA11 ASP 16 HB2 0.18 -0.01 0.09 -0.04 2.71 2.92 1awwA11 ASP 16 HB3 0.14 0.00 -0.04 -0.04 2.70 2.76 1awwA11 TYR 17 H 0.15 0.22 -0.26 -0.55 8.29 7.85 1awwA11 TYR 17 HA -0.02 0.06 0.45 -0.75 4.56 4.30 1awwA11 TYR 17 HB2 -0.44 0.14 -0.15 -0.04 3.06 2.57 1awwA11 TYR 17 HB3 -0.11 -0.07 -0.11 -0.04 2.98 2.65 1awwA11 TYR 17 HD2 -0.11 -0.01 0.03 -0.04 7.15 7.02 1awwA11 TYR 17 HE2 0.11 0.05 -0.01 -0.04 6.85 6.96 1awwA11 MET 18 H 0.03 0.05 0.03 -0.55 8.47 8.03 1awwA11 MET 18 HA -0.14 0.02 0.44 -0.75 4.52 4.09 1awwA11 MET 18 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.13 1awwA11 MET 18 HB3 -0.05 0.12 0.06 -0.04 2.03 2.13 1awwA11 MET 18 HG2 -0.01 0.04 0.04 -0.04 2.63 2.65 1awwA11 MET 18 HG3 0.01 -0.10 0.01 -0.04 2.56 2.44 1awwA11 MET 18 HE3 0.05 -0.02 -0.01 -0.04 2.10 2.08 1awwA11 PRO 19 HA -0.22 0.01 0.17 -0.51 4.44 3.88 1awwA11 PRO 19 HB2 -0.07 -0.01 -0.24 -0.04 2.28 1.92 1awwA11 PRO 19 HB3 -0.09 0.42 -0.06 -0.04 2.02 2.24 1awwA11 PRO 19 HG2 -0.05 0.04 -0.03 -0.04 2.03 1.95 1awwA11 PRO 19 HG3 -0.09 0.02 -0.01 -0.04 2.03 1.91 1awwA11 PRO 19 HD2 -0.07 0.10 0.12 -0.04 3.68 3.79 1awwA11 PRO 19 HD3 -0.12 0.05 0.17 -0.04 3.65 3.72 1awwA11 MET 20 H -0.08 -0.13 0.10 -0.55 8.47 7.82 1awwA11 MET 20 HA -0.03 0.27 0.83 -0.75 4.52 4.83 1awwA11 MET 20 HB2 -0.06 -0.19 0.15 -0.04 2.15 2.01 1awwA11 MET 20 HB3 -0.03 0.05 0.02 -0.04 2.03 2.03 1awwA11 MET 20 HG2 0.00 0.20 -0.33 -0.04 2.63 2.45 1awwA11 MET 20 HG3 0.00 -0.05 -0.09 -0.04 2.56 2.39 1awwA11 MET 20 HE3 0.04 0.02 -0.04 -0.04 2.10 2.07 1awwA11 ASN 21 H -0.06 -0.21 0.17 -0.55 8.53 7.88 1awwA11 ASN 21 HA -0.03 0.29 0.89 -0.75 4.76 5.16 1awwA11 ASN 21 HB2 -0.05 0.04 -0.07 -0.04 2.88 2.76 1awwA11 ASN 21 HB3 -0.06 -0.21 0.18 -0.04 2.79 2.67 1awwA11 ASN 21 HD21 -0.04 -0.09 -0.02 -0.04 7.03 6.84 1awwA11 ASN 21 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.69 1awwA11 ALA 22 H -0.05 -0.21 0.22 -0.55 8.40 7.81 1awwA11 ALA 22 HA -0.01 0.19 0.47 -0.75 4.34 4.23 1awwA11 ALA 22 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 1awwA11 ASN 23 H -0.04 -0.03 0.20 -0.55 8.53 8.12 1awwA11 ASN 23 HA 0.15 0.15 0.41 -0.75 4.76 4.71 1awwA11 ASN 23 HB2 -0.18 -0.15 0.25 -0.04 2.88 2.77 1awwA11 ASN 23 HB3 -0.48 0.04 -0.00 -0.04 2.79 2.31 1awwA11 ASN 23 HD21 -0.15 -0.04 0.05 -0.04 7.03 6.86 1awwA11 ASN 23 HD22 -0.03 0.05 0.01 -0.04 7.74 7.74 1awwA11 ASP 24 H -0.09 -0.12 0.07 -0.55 8.40 7.71 1awwA11 ASP 24 HA 0.17 -0.03 0.46 -0.75 4.63 4.48 1awwA11 ASP 24 HB2 -0.11 -0.40 0.17 -0.04 2.71 2.33 1awwA11 ASP 24 HB3 -0.27 0.32 -0.01 -0.04 2.70 2.70 1awwA11 LEU 25 H 0.07 0.26 0.35 -0.55 8.37 8.50 1awwA11 LEU 25 HA -0.05 0.25 0.61 -0.75 4.35 4.40 1awwA11 LEU 25 HB2 0.03 -0.18 -0.13 -0.04 1.64 1.32 1awwA11 LEU 25 HB3 -0.05 0.19 -0.05 -0.04 1.64 1.69 1awwA11 LEU 25 HG -0.18 -0.02 -0.38 -0.04 1.64 1.01 1awwA11 LEU 25 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1awwA11 LEU 25 HD23 -0.23 0.04 -0.45 -0.04 0.89 0.21 1awwA11 GLN 26 H -0.10 0.14 0.08 -0.55 8.47 8.05 1awwA11 GLN 26 HA -0.18 0.10 0.53 -0.75 4.36 4.06 1awwA11 GLN 26 HB2 -0.06 0.04 0.16 -0.04 2.15 2.24 1awwA11 GLN 26 HB3 -0.03 -0.14 0.25 -0.04 2.02 2.05 1awwA11 GLN 26 HG2 -0.00 0.10 -0.06 -0.04 2.40 2.40 1awwA11 GLN 26 HG3 -0.04 -0.02 0.06 -0.04 2.39 2.35 1awwA11 GLN 26 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1awwA11 GLN 26 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1awwA11 LEU 27 H -0.20 0.70 0.16 -0.55 8.37 8.48 1awwA11 LEU 27 HA 0.00 0.05 0.34 -0.75 4.35 3.98 1awwA11 LEU 27 HB2 0.15 0.13 0.09 -0.04 1.64 1.96 1awwA11 LEU 27 HB3 0.29 -0.02 0.07 -0.04 1.64 1.94 1awwA11 LEU 27 HG -1.04 -0.05 -0.23 -0.04 1.64 0.27 1awwA11 LEU 27 HD13 -0.10 0.02 -0.10 -0.04 0.93 0.70 1awwA11 LEU 27 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 1awwA11 ARG 28 H 0.38 0.26 0.02 -0.55 8.46 8.57 1awwA11 ARG 28 HA 0.15 -0.05 0.35 -0.75 4.34 4.04 1awwA11 ARG 28 HB2 0.15 0.09 -0.65 -0.04 1.90 1.45 1awwA11 ARG 28 HB3 0.11 -0.04 -0.13 -0.04 1.80 1.70 1awwA11 ARG 28 HG2 0.07 0.03 0.01 -0.04 1.67 1.73 1awwA11 ARG 28 HG3 0.09 -0.08 0.12 -0.04 1.67 1.75 1awwA11 ARG 28 HD2 0.08 -0.09 0.09 -0.04 3.22 3.25 1awwA11 ARG 28 HD3 0.08 0.17 -0.03 -0.04 3.22 3.40 1awwA11 LYS 29 H 0.08 0.15 0.01 -0.55 8.42 8.10 1awwA11 LYS 29 HA 0.02 0.38 0.58 -0.75 4.32 4.54 1awwA11 LYS 29 HB2 0.07 -0.12 -0.09 -0.04 1.87 1.69 1awwA11 LYS 29 HB3 0.04 -0.10 0.14 -0.04 1.79 1.84 1awwA11 LYS 29 HG2 -0.02 -0.11 -0.05 -0.04 1.46 1.24 1awwA11 LYS 29 HG3 -0.08 0.17 0.12 -0.04 1.46 1.64 1awwA11 LYS 29 HD2 -0.10 -0.05 0.03 -0.04 1.69 1.54 1awwA11 LYS 29 HD3 0.00 -0.05 0.14 -0.04 1.68 1.73 1awwA11 LYS 29 HE2 0.08 -0.08 0.03 -0.04 2.99 2.98 1awwA11 LYS 29 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1awwA11 GLY 30 H -0.05 0.91 0.23 -0.55 8.43 8.98 1awwA11 GLY 30 HA2 -0.07 0.01 0.41 -0.51 4.01 3.85 1awwA11 GLY 30 HA3 -0.04 0.11 0.71 -0.51 4.01 4.28 1awwA11 ASP 31 H -0.03 0.01 -0.71 -0.55 8.40 7.12 1awwA11 ASP 31 HA -0.10 0.09 0.46 -0.75 4.63 4.33 1awwA11 ASP 31 HB2 0.04 -0.10 -0.18 -0.04 2.71 2.43 1awwA11 ASP 31 HB3 -0.04 0.08 -0.12 -0.04 2.70 2.59 1awwA11 GLU 32 H -0.26 0.13 0.16 -0.55 8.60 8.08 1awwA11 GLU 32 HA -0.67 0.14 0.94 -0.75 4.29 3.95 1awwA11 GLU 32 HB2 -0.24 -0.03 0.04 -0.04 2.09 1.82 1awwA11 GLU 32 HB3 -0.25 0.09 0.09 -0.04 1.99 1.87 1awwA11 GLU 32 HG2 -0.15 -0.21 -0.07 -0.04 2.34 1.87 1awwA11 GLU 32 HG3 -0.21 0.06 -0.46 -0.04 2.34 1.68 1awwA11 TYR 33 H -0.27 0.61 0.31 -0.55 8.29 8.39 1awwA11 TYR 33 HA -0.00 0.19 0.88 -0.75 4.56 4.87 1awwA11 TYR 33 HB2 0.08 -0.08 -0.17 -0.04 3.06 2.85 1awwA11 TYR 33 HB3 0.10 0.19 -0.05 -0.04 2.98 3.17 1awwA11 TYR 33 HD2 0.08 -0.00 -0.21 -0.04 7.15 6.97 1awwA11 TYR 33 HE2 0.07 0.02 -0.24 -0.04 6.85 6.66 1awwA11 PHE 34 H 0.34 0.77 0.35 -0.55 8.34 9.24 1awwA11 PHE 34 HA 0.06 0.26 1.11 -0.75 4.62 5.29 1awwA11 PHE 34 HB2 0.06 0.06 0.19 -0.04 3.15 3.43 1awwA11 PHE 34 HB3 0.02 -0.02 0.02 -0.04 3.06 3.04 1awwA11 PHE 34 HD2 0.03 0.13 0.01 -0.04 7.28 7.41 1awwA11 PHE 34 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 1awwA11 PHE 34 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1awwA11 ILE 35 H 0.10 0.43 -0.23 -0.55 8.25 7.99 1awwA11 ILE 35 HA -0.02 -0.02 0.68 -0.75 4.18 4.07 1awwA11 ILE 35 HB -0.14 -0.08 -0.01 -0.04 1.89 1.63 1awwA11 ILE 35 HG12 0.09 -0.16 -0.30 -0.04 1.49 1.08 1awwA11 ILE 35 HG13 0.06 0.14 -0.16 -0.04 1.21 1.20 1awwA11 ILE 35 HG23 -0.90 -0.01 -0.08 -0.04 0.93 -0.10 1awwA11 ILE 35 HD13 0.38 0.01 -0.24 -0.04 0.88 0.98 1awwA11 LEU 36 H -0.10 0.09 0.22 -0.55 8.37 8.04 1awwA11 LEU 36 HA -0.07 0.15 0.86 -0.75 4.35 4.53 1awwA11 LEU 36 HB2 -0.05 0.28 0.25 -0.04 1.64 2.08 1awwA11 LEU 36 HB3 -0.05 -0.02 0.08 -0.04 1.64 1.61 1awwA11 LEU 36 HG -0.01 0.03 -0.24 -0.04 1.64 1.38 1awwA11 LEU 36 HD13 0.05 0.01 -0.00 -0.04 0.93 0.94 1awwA11 LEU 36 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1awwA11 GLU 37 H -0.23 -0.11 0.10 -0.55 8.60 7.81 1awwA11 GLU 37 HA -0.15 0.26 0.77 -0.75 4.29 4.41 1awwA11 GLU 37 HB2 -0.11 0.13 0.11 -0.04 2.09 2.18 1awwA11 GLU 37 HB3 -0.18 -0.21 0.07 -0.04 1.99 1.63 1awwA11 GLU 37 HG2 -0.02 -0.11 0.07 -0.04 2.34 2.23 1awwA11 GLU 37 HG3 -0.07 0.11 0.10 -0.04 2.34 2.45 1awwA11 GLU 38 H -0.14 0.15 -0.00 -0.55 8.60 8.06 1awwA11 GLU 38 HA -0.44 0.05 0.40 -0.75 4.29 3.56 1awwA11 GLU 38 HB2 -0.10 -0.01 0.14 -0.04 2.09 2.08 1awwA11 GLU 38 HB3 -0.37 0.27 -0.09 -0.04 1.99 1.76 1awwA11 GLU 38 HG2 -0.13 0.11 -0.22 -0.04 2.34 2.05 1awwA11 GLU 38 HG3 -0.10 -0.07 -0.07 -0.04 2.34 2.06 1awwA11 SER 39 H 0.21 0.16 0.08 -0.55 8.46 8.37 1awwA11 SER 39 HA 0.08 0.21 0.62 -0.75 4.49 4.65 1awwA11 SER 39 HB2 0.20 -0.01 0.14 -0.04 3.95 4.23 1awwA11 SER 39 HB3 0.14 0.06 0.17 -0.04 3.93 4.26 1awwA11 ASN 40 H 0.25 0.10 -0.65 -0.55 8.53 7.68 1awwA11 ASN 40 HA 0.19 0.02 0.23 -0.75 4.76 4.46 1awwA11 ASN 40 HB2 0.10 -0.01 -0.22 -0.04 2.88 2.70 1awwA11 ASN 40 HB3 0.09 0.15 0.02 -0.04 2.79 3.01 1awwA11 ASN 40 HD21 0.05 -0.02 0.05 -0.04 7.03 7.07 1awwA11 ASN 40 HD22 0.07 0.03 0.24 -0.04 7.74 8.04 1awwA11 LEU 41 H 0.29 -0.09 -0.52 -0.55 8.37 7.50 1awwA11 LEU 41 HA 0.06 0.24 0.87 -0.75 4.35 4.76 1awwA11 LEU 41 HB2 0.14 -0.03 0.10 -0.04 1.64 1.82 1awwA11 LEU 41 HB3 0.15 0.17 -0.16 -0.04 1.64 1.76 1awwA11 LEU 41 HG 0.21 -0.14 -0.34 -0.04 1.64 1.32 1awwA11 LEU 41 HD13 0.23 -0.01 0.01 -0.04 0.93 1.12 1awwA11 LEU 41 HD23 0.36 -0.06 -0.14 -0.04 0.89 1.01 1awwA11 PRO 42 HA -0.37 0.09 0.48 -0.51 4.44 4.13 1awwA11 PRO 42 HB2 -0.60 -0.00 0.10 -0.04 2.28 1.74 1awwA11 PRO 42 HB3 -0.28 0.03 0.14 -0.04 2.02 1.87 1awwA11 PRO 42 HG2 0.19 0.04 0.13 -0.04 2.03 2.35 1awwA11 PRO 42 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 1awwA11 PRO 42 HD2 0.17 0.12 0.21 -0.04 3.68 4.13 1awwA11 PRO 42 HD3 0.04 0.22 0.23 -0.04 3.65 4.10 1awwA11 TRP 43 H 0.23 0.14 0.02 -0.55 7.97 7.82 1awwA11 TRP 43 HA 0.02 0.02 0.32 -0.75 4.62 4.23 1awwA11 TRP 43 HB2 0.16 0.02 0.10 -0.04 3.23 3.47 1awwA11 TRP 43 HB3 0.34 0.05 -0.02 -0.04 3.23 3.56 1awwA11 TRP 43 HD1 0.03 0.02 0.09 -0.04 7.22 7.32 1awwA11 TRP 43 HE1 -0.01 0.04 0.02 -0.04 10.20 10.21 1awwA11 TRP 43 HE3 0.17 -0.03 -0.12 -0.04 7.59 7.56 1awwA11 TRP 43 HZ2 -0.06 0.03 -0.00 -0.04 7.44 7.36 1awwA11 TRP 43 HZ3 -0.33 0.07 -0.03 -0.04 7.13 6.79 1awwA11 TRP 43 HH2 -0.32 0.05 -0.01 -0.04 7.19 6.87 1awwA11 TRP 44 H 0.31 0.13 0.13 -0.55 7.97 7.99 1awwA11 TRP 44 HA 0.03 0.13 0.72 -0.75 4.62 4.74 1awwA11 TRP 44 HB2 0.04 0.21 0.12 -0.04 3.23 3.56 1awwA11 TRP 44 HB3 0.01 -0.18 0.05 -0.04 3.23 3.08 1awwA11 TRP 44 HD1 0.04 0.00 -0.15 -0.04 7.22 7.07 1awwA11 TRP 44 HE1 0.02 -0.17 -0.05 -0.04 10.20 9.96 1awwA11 TRP 44 HE3 0.05 -0.05 -0.09 -0.04 7.59 7.45 1awwA11 TRP 44 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 1awwA11 TRP 44 HZ3 0.03 0.02 -0.11 -0.04 7.13 7.03 1awwA11 TRP 44 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 1awwA11 ARG 45 H 0.08 0.06 0.03 -0.55 8.46 8.08 1awwA11 ARG 45 HA -0.16 0.55 0.99 -0.75 4.34 4.97 1awwA11 ARG 45 HB2 -0.11 -0.07 -0.06 -0.04 1.90 1.62 1awwA11 ARG 45 HB3 -0.08 -0.06 0.24 -0.04 1.80 1.87 1awwA11 ARG 45 HG2 -0.09 -0.00 0.03 -0.04 1.67 1.56 1awwA11 ARG 45 HG3 -0.35 0.11 0.01 -0.04 1.67 1.40 1awwA11 ARG 45 HD2 -0.14 -0.01 -0.07 -0.04 3.22 2.96 1awwA11 ARG 45 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.07 1awwA11 ALA 46 H 0.11 0.18 -0.04 -0.55 8.40 8.10 1awwA11 ALA 46 HA 0.05 0.02 0.99 -0.75 4.34 4.65 1awwA11 ALA 46 HB3 0.19 -0.03 -0.04 -0.04 1.41 1.50 1awwA11 ARG 47 H 0.17 0.53 0.36 -0.55 8.46 8.97 1awwA11 ARG 47 HA 0.06 0.31 0.88 -0.75 4.34 4.84 1awwA11 ARG 47 HB2 0.13 -0.02 0.06 -0.04 1.90 2.03 1awwA11 ARG 47 HB3 0.08 0.02 -0.17 -0.04 1.80 1.69 1awwA11 ARG 47 HG2 0.03 -0.05 -0.30 -0.04 1.67 1.30 1awwA11 ARG 47 HG3 0.04 -0.05 -0.44 -0.04 1.67 1.18 1awwA11 ARG 47 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 1awwA11 ARG 47 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1awwA11 ASP 48 H 0.08 0.40 0.01 -0.55 8.40 8.34 1awwA11 ASP 48 HA 0.39 0.22 0.81 -0.75 4.63 5.30 1awwA11 ASP 48 HB2 0.21 0.01 0.15 -0.04 2.71 3.03 1awwA11 ASP 48 HB3 -0.06 0.08 -0.14 -0.04 2.70 2.54 1awwA11 LYS 49 H 0.14 0.15 0.13 -0.55 8.42 8.29 1awwA11 LYS 49 HA 0.11 0.24 0.83 -0.75 4.32 4.75 1awwA11 LYS 49 HB2 0.11 -0.01 0.05 -0.04 1.87 1.98 1awwA11 LYS 49 HB3 0.08 0.03 0.18 -0.04 1.79 2.04 1awwA11 LYS 49 HG2 0.20 0.13 -0.27 -0.04 1.46 1.47 1awwA11 LYS 49 HG3 0.11 -0.00 -0.05 -0.04 1.46 1.48 1awwA11 LYS 49 HD2 0.08 -0.01 0.05 -0.04 1.69 1.77 1awwA11 LYS 49 HD3 0.10 0.01 0.09 -0.04 1.68 1.83 1awwA11 LYS 49 HE2 0.17 0.01 -0.01 -0.04 2.99 3.12 1awwA11 LYS 49 HE3 0.18 -0.01 -0.03 -0.04 2.99 3.09 1awwA11 ASN 50 H 0.07 -0.09 0.03 -0.55 8.53 8.00 1awwA11 ASN 50 HA 0.03 0.17 0.59 -0.75 4.76 4.79 1awwA11 ASN 50 HB2 0.05 -0.10 -0.12 -0.04 2.88 2.67 1awwA11 ASN 50 HB3 0.03 0.04 -0.03 -0.04 2.79 2.79 1awwA11 ASN 50 HD21 0.05 -0.07 -0.11 -0.04 7.03 6.85 1awwA11 ASN 50 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 1awwA11 GLY 51 H 0.03 -0.01 0.16 -0.55 8.43 8.07 1awwA11 GLY 51 HA2 0.01 0.22 0.70 -0.51 4.01 4.43 1awwA11 GLY 51 HA3 -0.00 -0.02 0.41 -0.51 4.01 3.89 1awwA11 GLN 52 H 0.03 -0.02 -0.63 -0.55 8.47 7.30 1awwA11 GLN 52 HA 0.02 -0.00 0.20 -0.75 4.36 3.83 1awwA11 GLN 52 HB2 0.01 0.32 -0.13 -0.04 2.15 2.31 1awwA11 GLN 52 HB3 0.01 -0.11 0.16 -0.04 2.02 2.04 1awwA11 GLN 52 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 1awwA11 GLN 52 HG3 0.01 0.02 -0.26 -0.04 2.39 2.12 1awwA11 GLN 52 HE21 0.01 0.05 -0.10 -0.04 6.97 6.89 1awwA11 GLN 52 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1awwA11 GLU 53 H 0.02 0.05 0.16 -0.55 8.60 8.28 1awwA11 GLU 53 HA 0.03 0.08 0.49 -0.75 4.29 4.14 1awwA11 GLU 53 HB2 0.00 0.04 -0.05 -0.04 2.09 2.05 1awwA11 GLU 53 HB3 0.01 -0.07 0.02 -0.04 1.99 1.90 1awwA11 GLU 53 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 1awwA11 GLU 53 HG3 0.02 0.01 0.13 -0.04 2.34 2.46 1awwA11 GLY 54 H 0.03 0.47 0.21 -0.55 8.43 8.58 1awwA11 GLY 54 HA2 0.16 0.13 0.47 -0.51 4.01 4.25 1awwA11 GLY 54 HA3 0.09 0.02 0.29 -0.51 4.01 3.91 1awwA11 TYR 55 H 0.39 0.07 0.27 -0.55 8.29 8.47 1awwA11 TYR 55 HA 0.24 0.48 0.94 -0.75 4.56 5.48 1awwA11 TYR 55 HB2 0.26 -0.14 0.12 -0.04 3.06 3.26 1awwA11 TYR 55 HB3 0.53 -0.04 0.00 -0.04 2.98 3.44 1awwA11 TYR 55 HD2 0.15 0.05 -0.22 -0.04 7.15 7.09 1awwA11 TYR 55 HE2 0.03 0.01 -0.07 -0.04 6.85 6.77 1awwA11 ILE 56 H 0.33 0.15 0.10 -0.55 8.25 8.28 1awwA11 ILE 56 HA 0.22 0.26 0.79 -0.75 4.18 4.70 1awwA11 ILE 56 HB 0.30 -0.17 0.01 -0.04 1.89 1.99 1awwA11 ILE 56 HG12 0.01 -0.01 -0.29 -0.04 1.49 1.16 1awwA11 ILE 56 HG13 -0.06 0.16 -0.25 -0.04 1.21 1.02 1awwA11 ILE 56 HG23 0.22 0.03 -0.20 -0.04 0.93 0.94 1awwA11 ILE 56 HD13 0.09 -0.02 -0.52 -0.04 0.88 0.40 1awwA11 PRO 57 HA -0.92 0.03 0.21 -0.51 4.44 3.24 1awwA11 PRO 57 HB2 -0.38 -0.16 0.03 -0.04 2.28 1.73 1awwA11 PRO 57 HB3 -1.78 0.04 0.05 -0.04 2.02 0.29 1awwA11 PRO 57 HG2 -1.01 0.07 0.07 -0.04 2.03 1.12 1awwA11 PRO 57 HG3 -1.37 0.07 0.04 -0.04 2.03 0.73 1awwA11 PRO 57 HD2 -0.06 0.18 0.16 -0.04 3.68 3.91 1awwA11 PRO 57 HD3 0.15 0.14 -0.06 -0.04 3.65 3.84 1awwA11 SER 58 H -0.59 0.37 0.28 -0.55 8.46 7.97 1awwA11 SER 58 HA -0.55 0.08 0.38 -0.75 4.49 3.64 1awwA11 SER 58 HB2 -0.48 0.03 0.05 -0.04 3.95 3.50 1awwA11 SER 58 HB3 -0.74 0.22 0.29 -0.04 3.93 3.66 1awwA11 ASN 59 H -0.32 -0.03 -0.14 -0.55 8.53 7.49 1awwA11 ASN 59 HA -0.16 0.10 0.37 -0.75 4.76 4.31 1awwA11 ASN 59 HB2 -0.17 0.04 0.03 -0.04 2.88 2.74 1awwA11 ASN 59 HB3 -0.19 -0.04 0.09 -0.04 2.79 2.61 1awwA11 ASN 59 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.86 1awwA11 ASN 59 HD22 -0.39 0.06 -0.27 -0.04 7.74 7.09 1awwA11 TYR 60 H -0.04 -0.04 -0.41 -0.55 8.29 7.24 1awwA11 TYR 60 HA 0.01 -0.04 0.45 -0.75 4.56 4.22 1awwA11 TYR 60 HB2 -0.24 0.03 0.12 -0.04 3.06 2.94 1awwA11 TYR 60 HB3 -0.00 0.02 -0.03 -0.04 2.98 2.92 1awwA11 TYR 60 HD2 -0.13 -0.01 -0.03 -0.04 7.15 6.94 1awwA11 TYR 60 HE2 -0.01 0.05 -0.08 -0.04 6.85 6.76 1awwA11 VAL 61 H -0.00 0.37 -0.15 -0.55 8.24 7.90 1awwA11 VAL 61 HA 0.07 0.07 0.79 -0.75 4.13 4.30 1awwA11 VAL 61 HB 0.15 -0.01 0.07 -0.04 2.12 2.30 1awwA11 VAL 61 HG13 0.35 -0.05 -0.13 -0.04 0.97 1.09 1awwA11 VAL 61 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.76 1awwA11 THR 62 H 0.01 0.21 0.01 -0.55 8.28 7.95 1awwA11 THR 62 HA -0.03 0.21 0.63 -0.75 4.39 4.44 1awwA11 THR 62 HB -0.06 0.18 -0.30 -0.04 4.32 4.10 1awwA11 THR 62 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.03 1awwA11 GLU 63 H -0.02 0.18 0.15 -0.55 8.60 8.36 1awwA11 GLU 63 HA 0.03 0.15 0.78 -0.75 4.29 4.49 1awwA11 GLU 63 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.17 1awwA11 GLU 63 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 1awwA11 GLU 63 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 1awwA11 GLU 63 HG3 0.02 0.00 0.12 -0.04 2.34 2.44 1awwA11 ALA 64 H -0.01 0.24 0.04 -0.55 8.40 8.11 1awwA11 ALA 64 HA -0.11 0.04 -0.23 -0.75 4.34 3.28 1awwA11 ALA 64 HB3 -0.10 0.02 -0.15 -0.04 1.41 1.14 1awwA11 GLU 65 H -0.11 0.12 -0.11 -0.55 8.60 7.96 1awwA11 GLU 65 HA -0.05 0.22 0.78 -0.75 4.29 4.48 1awwA11 GLU 65 HB2 -0.09 -0.03 0.10 -0.04 2.09 2.03 1awwA11 GLU 65 HB3 -0.06 -0.01 0.18 -0.04 1.99 2.06 1awwA11 GLU 65 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.26 1awwA11 GLU 65 HG3 -0.06 0.08 -0.12 -0.04 2.34 2.20 1awwA11 ASP 66 H -0.04 0.25 -0.22 -0.55 8.40 7.84 1awwA11 ASP 66 HA -0.02 0.02 0.29 -0.75 4.63 4.16 1awwA11 ASP 66 HB2 -0.02 -0.01 -0.09 -0.04 2.71 2.54 1awwA11 ASP 66 HB3 -0.03 0.15 -0.09 -0.04 2.70 2.70 1awwA11 SER 67 H -0.03 0.34 0.29 -0.55 8.46 8.51 1awwA11 SER 67 HA -0.04 0.11 0.32 -0.75 4.49 4.13 1awwA11 SER 67 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 1awwA11 SER 67 HB3 -0.00 0.09 -0.39 -0.04 3.93 3.60