============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 15 1.000 37.358 58.594 -4.276 -99.200 -91.000 TYR 16 0.840 32.533 54.358 -5.897 -99.200 -91.000 PHE 20 1.000 35.630 47.406 -3.925 -99.200 -91.000 TRP 32 1.040 40.959 43.829 -8.524 -99.200 -91.000 TRP6 32 1.020 40.150 46.063 -8.403 -99.200 -91.000 HIS 33 0.900 51.182 41.662 -7.482 -99.200 -91.000 TYR 39 0.840 49.340 49.207 -15.939 -99.200 -91.000 TYR 50 0.840 35.093 54.492 -12.251 -99.200 -91.000 PHE 56 1.000 25.507 51.547 -10.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1no1A1 ILE 2 HA 0.12 0.06 0.20 -0.75 4.18 3.80 1no1A1 ILE 2 HB -0.00 -0.12 0.11 -0.04 1.89 1.84 1no1A1 ILE 2 HG12 0.04 0.08 0.02 -0.04 1.49 1.58 1no1A1 ILE 2 HG13 0.01 -0.34 -0.25 -0.04 1.21 0.60 1no1A1 ILE 2 HG23 0.04 0.04 0.06 -0.04 0.93 1.02 1no1A1 ILE 2 HD13 0.01 0.03 -0.01 -0.04 0.88 0.88 1no1A1 GLU 3 H -0.15 0.17 0.11 -0.55 8.60 8.19 1no1A1 GLU 3 HA -0.17 0.12 0.30 -0.75 4.29 3.77 1no1A1 GLU 3 HB2 -0.16 0.00 0.14 -0.04 2.09 2.04 1no1A1 GLU 3 HB3 -0.12 0.01 -0.05 -0.04 1.99 1.79 1no1A1 GLU 3 HG2 -0.47 0.04 0.01 -0.04 2.34 1.88 1no1A1 GLU 3 HG3 -0.77 0.03 0.05 -0.04 2.34 1.61 1no1A1 LYS 4 H -0.03 0.15 -0.10 -0.55 8.42 7.88 1no1A1 LYS 4 HA -0.01 0.07 0.44 -0.75 4.32 4.06 1no1A1 ASP 5 H 0.02 0.34 -0.40 -0.55 8.40 7.81 1no1A1 ASP 5 HA 0.04 0.06 0.54 -0.75 4.63 4.51 1no1A1 ASP 5 HB2 0.07 0.36 0.12 -0.04 2.71 3.22 1no1A1 ASP 5 HB3 0.06 -0.04 0.06 -0.04 2.70 2.74 1no1A1 VAL 6 H 0.06 0.28 -0.17 -0.55 8.24 7.86 1no1A1 VAL 6 HA 0.12 0.06 0.48 -0.75 4.13 4.03 1no1A1 VAL 6 HB 0.06 0.13 0.14 -0.04 2.12 2.42 1no1A1 VAL 6 HG13 0.17 0.00 -0.08 -0.04 0.97 1.02 1no1A1 VAL 6 HG23 0.23 0.04 -0.07 -0.04 0.95 1.11 1no1A1 VAL 7 H 0.02 0.49 -0.08 -0.55 8.24 8.12 1no1A1 VAL 7 HA -0.01 -0.01 0.44 -0.75 4.13 3.80 1no1A1 VAL 7 HB -0.00 0.18 0.13 -0.04 2.12 2.39 1no1A1 VAL 7 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1no1A1 VAL 7 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 1no1A1 GLN 8 H 0.03 0.32 -0.42 -0.55 8.47 7.85 1no1A1 GLN 8 HA 0.01 0.04 0.47 -0.75 4.36 4.13 1no1A1 GLN 8 HB2 0.04 0.10 0.00 -0.04 2.15 2.25 1no1A1 GLN 8 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.97 1no1A1 GLN 8 HG2 0.01 -0.04 0.04 -0.04 2.40 2.38 1no1A1 GLN 8 HG3 0.03 0.07 0.17 -0.04 2.39 2.62 1no1A1 GLN 8 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1no1A1 GLN 8 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1no1A1 ILE 9 H 0.06 0.42 -0.03 -0.55 8.25 8.15 1no1A1 ILE 9 HA 0.07 0.05 0.48 -0.75 4.18 4.02 1no1A1 ILE 9 HB 0.13 0.09 0.18 -0.04 1.89 2.24 1no1A1 ILE 9 HG12 0.08 0.15 0.13 -0.04 1.49 1.81 1no1A1 ILE 9 HG13 0.12 -0.02 0.03 -0.04 1.21 1.29 1no1A1 ILE 9 HG23 0.19 -0.01 -0.11 -0.04 0.93 0.96 1no1A1 ILE 9 HD13 0.08 0.01 0.04 -0.04 0.88 0.96 1no1A1 LEU 10 H 0.01 0.52 -0.25 -0.55 8.37 8.10 1no1A1 LEU 10 HA -0.10 0.03 0.27 -0.75 4.35 3.80 1no1A1 LEU 10 HB2 -0.06 0.10 0.09 -0.04 1.64 1.72 1no1A1 LEU 10 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.51 1no1A1 LEU 10 HG -0.19 0.04 -0.03 -0.04 1.64 1.42 1no1A1 LEU 10 HD13 -0.29 -0.01 -0.15 -0.04 0.93 0.44 1no1A1 LEU 10 HD23 -1.01 -0.01 -0.05 -0.04 0.89 -0.23 1no1A1 LYS 11 H 0.01 0.39 -0.27 -0.55 8.42 8.00 1no1A1 LYS 11 HA 0.03 0.01 0.48 -0.75 4.32 4.08 1no1A1 LYS 11 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 1no1A1 LYS 11 HB3 0.01 0.12 0.20 -0.04 1.79 2.07 1no1A1 LYS 11 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.36 1no1A1 LYS 11 HG3 -0.01 0.00 -0.17 -0.04 1.46 1.24 1no1A1 LYS 11 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 1no1A1 LYS 11 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1no1A1 LYS 11 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1no1A1 LYS 11 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1no1A1 ALA 12 H 0.02 0.48 -0.25 -0.55 8.40 8.11 1no1A1 ALA 12 HA -0.02 0.04 0.50 -0.75 4.34 4.09 1no1A1 ALA 12 HB3 0.07 0.03 0.07 -0.04 1.41 1.55 1no1A1 VAL 13 H 0.01 0.45 -0.06 -0.55 8.24 8.10 1no1A1 VAL 13 HA 0.18 0.06 0.37 -0.75 4.13 3.99 1no1A1 VAL 13 HB -0.43 0.07 0.13 -0.04 2.12 1.85 1no1A1 VAL 13 HG13 -0.86 0.00 -0.10 -0.04 0.97 -0.02 1no1A1 VAL 13 HG23 -0.04 0.04 -0.00 -0.04 0.95 0.91 1no1A1 SER 14 H 0.01 0.39 -0.31 -0.55 8.46 8.01 1no1A1 SER 14 HA 0.22 0.06 0.37 -0.75 4.49 4.39 1no1A1 SER 14 HB2 0.31 -0.02 0.10 -0.04 3.95 4.30 1no1A1 SER 14 HB3 0.11 0.08 0.15 -0.04 3.93 4.22 1no1A1 GLU 15 H 0.01 0.29 -0.31 -0.55 8.60 8.05 1no1A1 GLU 15 HA -0.02 -0.00 0.50 -0.75 4.29 4.01 1no1A1 GLU 15 HB2 -0.17 0.07 0.17 -0.04 2.09 2.12 1no1A1 GLU 15 HB3 -0.18 -0.05 0.03 -0.04 1.99 1.74 1no1A1 GLU 15 HG2 -0.06 -0.08 0.03 -0.04 2.34 2.20 1no1A1 GLU 15 HG3 -0.03 0.12 0.06 -0.04 2.34 2.45 1no1A1 PHE 16 H 0.08 0.49 -0.15 -0.55 8.34 8.21 1no1A1 PHE 16 HA -0.15 -0.01 0.46 -0.75 4.62 4.18 1no1A1 PHE 16 HB2 -0.01 0.07 0.13 -0.04 3.15 3.30 1no1A1 PHE 16 HB3 -0.58 0.01 -0.06 -0.04 3.06 2.38 1no1A1 PHE 16 HD2 -0.08 0.03 -0.05 -0.04 7.28 7.14 1no1A1 PHE 16 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.18 1no1A1 PHE 16 HZ -0.01 -0.06 -0.04 -0.04 7.32 7.18 1no1A1 TYR 17 H 0.23 0.30 -0.32 -0.55 8.29 7.95 1no1A1 TYR 17 HA 0.11 0.24 0.90 -0.75 4.56 5.06 1no1A1 TYR 17 HB2 0.12 -0.03 0.07 -0.04 3.06 3.17 1no1A1 TYR 17 HB3 0.14 -0.09 0.04 -0.04 2.98 3.03 1no1A1 TYR 17 HD2 0.07 0.09 -0.05 -0.04 7.15 7.22 1no1A1 TYR 17 HE2 0.03 0.02 -0.22 -0.04 6.85 6.64 1no1A1 PRO 18 HA 0.09 0.01 0.38 -0.51 4.44 4.41 1no1A1 PRO 18 HB2 0.05 -0.02 0.00 -0.04 2.28 2.27 1no1A1 PRO 18 HB3 0.04 -0.05 0.08 -0.04 2.02 2.05 1no1A1 PRO 18 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 1no1A1 PRO 18 HG3 0.02 0.09 0.08 -0.04 2.03 2.17 1no1A1 PRO 18 HD2 0.03 0.14 -0.04 -0.04 3.68 3.77 1no1A1 PRO 18 HD3 0.02 0.28 -0.62 -0.04 3.65 3.29 1no1A1 GLY 19 H 0.08 0.08 0.18 -0.55 8.43 8.22 1no1A1 GLY 19 HA2 0.06 -0.05 0.33 -0.51 4.01 3.85 1no1A1 GLY 19 HA3 0.07 0.03 0.39 -0.51 4.01 3.99 1no1A1 ARG 20 H 0.18 0.37 -0.19 -0.55 8.46 8.27 1no1A1 ARG 20 HA 0.12 0.12 0.86 -0.75 4.34 4.69 1no1A1 ARG 20 HB2 0.26 0.16 -0.07 -0.04 1.90 2.20 1no1A1 ARG 20 HB3 0.19 -0.07 0.08 -0.04 1.80 1.96 1no1A1 ARG 20 HG2 0.15 -0.07 0.06 -0.04 1.67 1.76 1no1A1 ARG 20 HG3 0.14 0.08 -0.25 -0.04 1.67 1.60 1no1A1 ARG 20 HD2 0.24 0.09 0.00 -0.04 3.22 3.51 1no1A1 ARG 20 HD3 0.20 -0.06 0.05 -0.04 3.22 3.38 1no1A1 PHE 21 H 0.23 0.12 0.01 -0.55 8.34 8.15 1no1A1 PHE 21 HA 0.02 0.10 0.73 -0.75 4.62 4.72 1no1A1 PHE 21 HB2 0.04 0.09 -0.10 -0.04 3.15 3.15 1no1A1 PHE 21 HB3 0.09 0.05 0.11 -0.04 3.06 3.27 1no1A1 PHE 21 HD2 -0.00 0.04 -0.04 -0.04 7.28 7.23 1no1A1 PHE 21 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 1no1A1 PHE 21 HZ -0.50 -0.07 -0.04 -0.04 7.32 6.67 1no1A1 GLN 22 H -0.22 0.21 -0.17 -0.55 8.47 7.74 1no1A1 GLN 22 HA -0.20 0.18 0.64 -0.75 4.36 4.22 1no1A1 PRO 23 HA -0.26 0.05 0.45 -0.51 4.44 4.18 1no1A1 PRO 23 HB2 -0.22 -0.10 -0.09 -0.04 2.28 1.83 1no1A1 PRO 23 HB3 -0.27 0.02 -0.00 -0.04 2.02 1.72 1no1A1 PRO 23 HG2 -0.41 0.05 -0.00 -0.04 2.03 1.63 1no1A1 PRO 23 HG3 -0.94 0.09 -0.02 -0.04 2.03 1.13 1no1A1 PRO 23 HD2 -0.30 0.11 0.09 -0.04 3.68 3.54 1no1A1 PRO 23 HD3 -0.97 0.22 -0.24 -0.04 3.65 2.63 1no1A1 ASP 24 H -0.11 0.15 0.17 -0.55 8.40 8.06 1no1A1 ASP 24 HA -0.07 0.17 0.43 -0.75 4.63 4.41 1no1A1 ASP 25 H -0.09 0.04 -0.44 -0.55 8.40 7.37 1no1A1 ASP 25 HA -0.05 0.20 0.72 -0.75 4.63 4.75 1no1A1 ASP 25 HB2 -0.03 0.14 -0.14 -0.04 2.71 2.64 1no1A1 ASP 25 HB3 -0.04 -0.02 0.10 -0.04 2.70 2.70 1no1A1 LEU 26 H -0.07 0.33 -0.05 -0.55 8.37 8.04 1no1A1 LEU 26 HA -0.12 0.05 0.27 -0.75 4.35 3.80 1no1A1 LEU 26 HB2 -0.08 0.15 0.09 -0.04 1.64 1.76 1no1A1 LEU 26 HB3 -0.05 -0.03 0.10 -0.04 1.64 1.61 1no1A1 LEU 26 HG -0.06 -0.03 -0.16 -0.04 1.64 1.35 1no1A1 LEU 26 HD13 -0.10 -0.00 0.01 -0.04 0.93 0.79 1no1A1 LEU 26 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.83 1no1A1 LYS 27 H -0.04 0.14 -0.11 -0.55 8.42 7.86 1no1A1 LYS 27 HA -0.03 0.08 0.38 -0.75 4.32 3.99 1no1A1 GLY 28 H -0.03 0.16 -0.35 -0.55 8.43 7.66 1no1A1 GLY 28 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 1no1A1 GLY 28 HA3 -0.01 0.06 0.28 -0.51 4.01 3.84 1no1A1 THR 29 H -0.07 0.46 -0.01 -0.55 8.28 8.11 1no1A1 THR 29 HA -0.01 0.02 0.53 -0.75 4.39 4.17 1no1A1 THR 29 HB -0.21 0.11 0.13 -0.04 4.32 4.30 1no1A1 THR 29 HG23 -0.65 0.00 -0.08 -0.04 1.22 0.45 1no1A1 VAL 30 H -0.07 0.61 -0.14 -0.55 8.24 8.09 1no1A1 VAL 30 HA -0.03 0.03 0.36 -0.75 4.13 3.73 1no1A1 VAL 30 HB -0.02 0.15 0.15 -0.04 2.12 2.36 1no1A1 VAL 30 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.73 1no1A1 VAL 30 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 1no1A1 LYS 31 H 0.03 0.43 -0.16 -0.55 8.42 8.17 1no1A1 LYS 31 HA 0.09 0.01 0.36 -0.75 4.32 4.03 1no1A1 ALA 32 H 0.12 0.44 -0.17 -0.55 8.40 8.24 1no1A1 ALA 32 HA 0.13 0.07 0.49 -0.75 4.34 4.27 1no1A1 ALA 32 HB3 0.18 0.00 0.10 -0.04 1.41 1.64 1no1A1 TRP 33 H 0.45 0.65 0.03 -0.55 7.97 8.55 1no1A1 TRP 33 HA 0.03 -0.01 0.51 -0.75 4.62 4.39 1no1A1 TRP 33 HB2 0.06 0.13 0.14 -0.04 3.23 3.52 1no1A1 TRP 33 HB3 0.04 -0.03 0.06 -0.04 3.23 3.26 1no1A1 TRP 33 HD1 0.03 -0.06 0.03 -0.04 7.22 7.17 1no1A1 TRP 33 HE1 0.05 -0.01 0.02 -0.04 10.20 10.22 1no1A1 TRP 33 HE3 0.01 0.02 -0.05 -0.04 7.59 7.53 1no1A1 TRP 33 HZ2 0.11 0.04 0.01 -0.04 7.44 7.56 1no1A1 TRP 33 HZ3 -0.06 0.06 -0.15 -0.04 7.13 6.94 1no1A1 TRP 33 HH2 -0.07 0.23 -0.18 -0.04 7.19 7.12 1no1A1 HIS 34 H 0.31 0.48 -0.39 -0.55 8.41 8.26 1no1A1 HIS 34 HA 0.13 -0.03 0.34 -0.75 4.63 4.32 1no1A1 HIS 34 HB2 0.09 0.00 0.07 -0.04 3.26 3.39 1no1A1 HIS 34 HB3 0.08 0.19 0.09 -0.04 3.20 3.53 1no1A1 HIS 34 HD2 0.07 0.06 -0.17 -0.04 6.97 6.88 1no1A1 HIS 34 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 1no1A1 ARG 35 H 0.10 0.39 -0.28 -0.55 8.46 8.12 1no1A1 ARG 35 HA -0.10 0.03 0.46 -0.75 4.34 3.98 1no1A1 ARG 35 HB2 0.04 0.16 0.13 -0.04 1.90 2.19 1no1A1 ARG 35 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 1no1A1 ARG 35 HG2 0.03 -0.04 0.06 -0.04 1.67 1.67 1no1A1 ARG 35 HG3 0.08 0.12 0.11 -0.04 1.67 1.94 1no1A1 ARG 35 HD2 0.05 0.01 0.06 -0.04 3.22 3.30 1no1A1 ARG 35 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 1no1A1 VAL 36 H 0.02 0.27 -0.23 -0.55 8.24 7.75 1no1A1 VAL 36 HA 0.01 0.13 0.79 -0.75 4.13 4.31 1no1A1 VAL 36 HB -0.07 0.12 0.19 -0.04 2.12 2.31 1no1A1 VAL 36 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 1no1A1 VAL 36 HG23 -0.07 -0.02 -0.00 -0.04 0.95 0.82 1no1A1 LEU 37 H 0.06 0.62 0.14 -0.55 8.37 8.64 1no1A1 LEU 37 HA 0.20 0.06 0.26 -0.75 4.35 4.12 1no1A1 LEU 37 HB2 0.18 -0.01 -0.04 -0.04 1.64 1.73 1no1A1 LEU 37 HB3 0.15 -0.01 0.02 -0.04 1.64 1.77 1no1A1 LEU 37 HG 0.05 0.06 0.01 -0.04 1.64 1.72 1no1A1 LEU 37 HD13 0.23 -0.02 -0.06 -0.04 0.93 1.04 1no1A1 LEU 37 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 1no1A1 ALA 38 H -0.12 0.39 -0.37 -0.55 8.40 7.75 1no1A1 ALA 38 HA 0.03 0.06 0.40 -0.75 4.34 4.08 1no1A1 ALA 38 HB3 -0.27 -0.00 0.06 -0.04 1.41 1.16 1no1A1 GLU 39 H 0.03 0.26 -0.38 -0.55 8.60 7.96 1no1A1 GLU 39 HA -0.13 0.15 0.74 -0.75 4.29 4.30 1no1A1 TYR 40 H 0.15 0.40 -0.24 -0.55 8.29 8.05 1no1A1 TYR 40 HA 0.00 0.13 0.79 -0.75 4.56 4.73 1no1A1 TYR 40 HB2 0.01 0.06 0.01 -0.04 3.06 3.10 1no1A1 TYR 40 HB3 0.01 -0.04 0.04 -0.04 2.98 2.95 1no1A1 TYR 40 HD2 -0.01 -0.00 -0.01 -0.04 7.15 7.08 1no1A1 TYR 40 HE2 -0.03 0.05 -0.01 -0.04 6.85 6.82 1no1A1 GLU 41 H 0.15 0.11 0.15 -0.55 8.60 8.46 1no1A1 GLU 41 HA 0.07 0.24 0.90 -0.75 4.29 4.75 1no1A1 LEU 42 H 0.06 0.19 0.15 -0.55 8.37 8.22 1no1A1 LEU 42 HA 0.07 0.10 0.33 -0.75 4.35 4.10 1no1A1 LEU 42 HB2 0.06 0.05 0.14 -0.04 1.64 1.84 1no1A1 LEU 42 HB3 0.05 -0.06 0.16 -0.04 1.64 1.74 1no1A1 LEU 42 HG 0.04 0.05 -0.30 -0.04 1.64 1.39 1no1A1 LEU 42 HD13 0.06 0.00 0.04 -0.04 0.93 0.99 1no1A1 LEU 42 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1no1A1 GLU 43 H 0.04 0.02 -0.14 -0.55 8.60 7.98 1no1A1 GLU 43 HA 0.04 0.11 0.35 -0.75 4.29 4.03 1no1A1 GLU 43 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 1no1A1 GLU 43 HB3 0.03 -0.04 0.06 -0.04 1.99 2.01 1no1A1 GLU 43 HG2 0.03 0.07 -0.10 -0.04 2.34 2.30 1no1A1 GLU 43 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1no1A1 GLU 44 H 0.05 0.00 -0.18 -0.55 8.60 7.92 1no1A1 GLU 44 HA 0.04 0.06 0.39 -0.75 4.29 4.02 1no1A1 ILE 45 H 0.05 0.31 -0.19 -0.55 8.25 7.88 1no1A1 ILE 45 HA -0.01 0.15 0.31 -0.75 4.18 3.87 1no1A1 ILE 45 HB 0.05 0.09 0.09 -0.04 1.89 2.08 1no1A1 ILE 45 HG12 0.07 0.10 -0.02 -0.04 1.49 1.60 1no1A1 ILE 45 HG13 -0.00 -0.05 -0.07 -0.04 1.21 1.04 1no1A1 ILE 45 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 1no1A1 ILE 45 HD13 -0.14 0.01 -0.11 -0.04 0.88 0.59 1no1A1 ASN 47 HA 0.05 -0.11 0.35 -0.75 4.76 4.30 1no1A1 ASN 47 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 1no1A1 ASN 47 HB3 0.03 0.15 0.10 -0.04 2.79 3.03 1no1A1 ASN 47 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1no1A1 ASN 47 HD22 0.03 -0.01 0.08 -0.04 7.74 7.80 1no1A1 ASN 48 H 0.02 0.52 -0.71 -0.55 8.53 7.81 1no1A1 ASN 48 HA 0.02 -0.05 0.47 -0.75 4.76 4.44 1no1A1 ASN 48 HB2 -0.02 0.12 0.19 -0.04 2.88 3.14 1no1A1 ASN 48 HB3 -0.01 0.02 0.07 -0.04 2.79 2.82 1no1A1 ASN 48 HD21 -0.01 -0.15 -0.20 -0.04 7.03 6.63 1no1A1 ASN 48 HD22 -0.06 0.47 -0.03 -0.04 7.74 8.08 1no1A1 LEU 49 H 0.03 0.51 0.27 -0.55 8.37 8.64 1no1A1 LEU 49 HA 0.01 0.05 0.47 -0.75 4.35 4.12 1no1A1 LEU 49 HB2 0.04 0.03 0.09 -0.04 1.64 1.76 1no1A1 LEU 49 HB3 0.10 -0.00 0.03 -0.04 1.64 1.72 1no1A1 LEU 49 HG 0.03 0.01 -0.26 -0.04 1.64 1.38 1no1A1 LEU 49 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.92 1no1A1 LEU 49 HD23 0.23 -0.00 -0.15 -0.04 0.89 0.92 1no1A1 THR 50 H 0.06 0.17 -0.21 -0.55 8.28 7.74 1no1A1 THR 50 HA -0.08 0.04 0.40 -0.75 4.39 4.00 1no1A1 THR 50 HB 0.05 0.20 0.16 -0.04 4.32 4.69 1no1A1 THR 50 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.18 1no1A1 ASP 51 H 0.02 0.43 -0.12 -0.55 8.40 8.18 1no1A1 ASP 51 HA -0.02 0.00 0.39 -0.75 4.63 4.26 1no1A1 ASP 51 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 1no1A1 ASP 51 HB3 0.00 -0.06 0.05 -0.04 2.70 2.65 1no1A1 TYR 52 H 0.10 0.48 -0.22 -0.55 8.29 8.09 1no1A1 TYR 52 HA -0.04 -0.01 0.49 -0.75 4.56 4.24 1no1A1 TYR 52 HB2 -0.04 0.09 0.13 -0.04 3.06 3.19 1no1A1 TYR 52 HB3 -0.07 0.10 0.19 -0.04 2.98 3.16 1no1A1 TYR 52 HD2 -0.01 0.07 -0.13 -0.04 7.15 7.04 1no1A1 TYR 52 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 1no1A1 ALA 53 H -0.13 0.50 -0.12 -0.55 8.40 8.11 1no1A1 ALA 53 HA -0.07 0.10 0.38 -0.75 4.34 3.99 1no1A1 ALA 53 HB3 -0.80 0.00 0.06 -0.04 1.41 0.63 1no1A1 LYS 54 H -0.13 0.31 -0.45 -0.55 8.42 7.60 1no1A1 LYS 54 HA -0.08 0.06 0.51 -0.75 4.32 4.05 1no1A1 VAL 55 H -0.18 0.32 -0.31 -0.55 8.24 7.52 1no1A1 VAL 55 HA -0.10 0.24 1.04 -0.75 4.13 4.56 1no1A1 VAL 55 HB -0.09 -0.08 0.15 -0.04 2.12 2.06 1no1A1 VAL 55 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 1no1A1 VAL 55 HG23 -0.15 0.02 -0.02 -0.04 0.95 0.75 1no1A1 ASN 56 H -0.20 0.31 -0.03 -0.55 8.53 8.06 1no1A1 ASN 56 HA -0.15 0.08 1.09 -0.75 4.76 5.02 1no1A1 ASN 56 HB2 -0.62 0.16 0.10 -0.04 2.88 2.49 1no1A1 ASN 56 HB3 -0.17 0.06 -0.04 -0.04 2.79 2.60 1no1A1 ASN 56 HD21 -0.58 -0.09 -0.03 -0.04 7.03 6.29 1no1A1 ASN 56 HD22 -1.08 0.45 0.10 -0.04 7.74 7.17 1no1A1 LYS 57 H -0.16 0.09 0.14 -0.55 8.42 7.93 1no1A1 LYS 57 HA -0.07 0.17 0.55 -0.75 4.32 4.21 1no1A1 PHE 58 H 0.01 0.01 -0.10 -0.55 8.34 7.70 1no1A1 PHE 58 HA 0.00 0.28 0.99 -0.75 4.62 5.13 1no1A1 PHE 58 HB2 0.03 -0.05 0.01 -0.04 3.15 3.09 1no1A1 PHE 58 HB3 0.01 0.06 0.06 -0.04 3.06 3.14 1no1A1 PHE 58 HD2 0.03 0.04 -0.01 -0.04 7.28 7.30 1no1A1 PHE 58 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1no1A1 PHE 58 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 1no1A1 PRO 59 HA -0.93 0.13 0.30 -0.51 4.44 3.42 1no1A1 PRO 59 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 1no1A1 PRO 59 HB3 -0.40 0.01 0.03 -0.04 2.02 1.63 1no1A1 PRO 59 HG2 0.12 0.12 0.01 -0.04 2.03 2.24 1no1A1 PRO 59 HG3 -0.20 0.07 -0.06 -0.04 2.03 1.80 1no1A1 PRO 59 HD2 0.14 0.02 0.16 -0.04 3.68 3.95 1no1A1 PRO 59 HD3 0.10 0.20 0.24 -0.04 3.65 4.14 1no1A1 PRO 60 HA -0.21 0.08 0.52 -0.51 4.44 4.32 1no1A1 PRO 60 HB2 -0.53 0.08 -0.05 -0.04 2.28 1.74 1no1A1 PRO 60 HB3 -1.82 0.08 0.04 -0.04 2.02 0.28 1no1A1 PRO 60 HG2 -0.12 -0.06 -0.04 -0.04 2.03 1.77 1no1A1 PRO 60 HG3 -0.27 0.05 -0.00 -0.04 2.03 1.76 1no1A1 PRO 60 HD2 -0.30 0.06 0.17 -0.04 3.68 3.57 1no1A1 PRO 60 HD3 -0.06 0.23 0.10 -0.04 3.65 3.88 1no1A1 THR 61 H -0.16 0.07 0.15 -0.55 8.28 7.79 1no1A1 THR 61 HA 0.04 0.23 0.77 -0.75 4.39 4.68 1no1A1 THR 61 HB -0.16 -0.10 0.16 -0.04 4.32 4.18 1no1A1 THR 61 HG23 0.00 0.05 -0.02 -0.04 1.22 1.22 1no1A1 VAL 62 H -0.85 0.16 0.13 -0.55 8.24 7.14 1no1A1 VAL 62 HA -1.00 0.16 0.28 -0.75 4.13 2.82 1no1A1 VAL 62 HB -2.29 0.01 0.12 -0.04 2.12 -0.09 1no1A1 VAL 62 HG13 -0.53 0.00 -0.03 -0.04 0.97 0.37 1no1A1 VAL 62 HG23 -0.45 0.02 0.01 -0.04 0.95 0.49 1no1A1 SER 63 H -0.32 0.05 -0.17 -0.55 8.46 7.47 1no1A1 SER 63 HA -0.23 0.12 0.46 -0.75 4.49 4.09 1no1A1 SER 63 HB2 -0.12 0.05 0.07 -0.04 3.95 3.91 1no1A1 SER 63 HB3 -0.16 -0.02 0.08 -0.04 3.93 3.79 1no1A1 ASP 64 H -0.24 0.19 -0.45 -0.55 8.40 7.35 1no1A1 ASP 64 HA -0.08 0.07 0.42 -0.75 4.63 4.29 1no1A1 ASP 64 HB2 -0.37 0.12 0.09 -0.04 2.71 2.50 1no1A1 ASP 64 HB3 -0.25 0.09 0.08 -0.04 2.70 2.57 1no1A1 LEU 65 H -0.24 0.33 -0.47 -0.55 8.37 7.43 1no1A1 LEU 65 HA -0.12 0.29 0.81 -0.75 4.35 4.58 1no1A1 LEU 65 HB2 -0.18 0.01 0.02 -0.04 1.64 1.44 1no1A1 LEU 65 HB3 -0.10 0.02 0.10 -0.04 1.64 1.62 1no1A1 LEU 65 HG -0.25 0.01 -0.15 -0.04 1.64 1.20 1no1A1 LEU 65 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.78 1no1A1 LEU 65 HD23 -0.18 0.03 -0.17 -0.04 0.89 0.53 1no1A1 LEU 66 H -0.19 0.25 -0.18 -0.55 8.37 7.71 1no1A1 LEU 66 HA -0.32 0.11 0.47 -0.75 4.35 3.85 1no1A1 LEU 66 HB2 -0.16 0.02 0.01 -0.04 1.64 1.47 1no1A1 LEU 66 HB3 -0.31 -0.03 0.08 -0.04 1.64 1.33 1no1A1 LEU 66 HG -0.28 0.08 0.07 -0.04 1.64 1.48 1no1A1 LEU 66 HD13 -0.21 -0.02 -0.03 -0.04 0.93 0.62 1no1A1 LEU 66 HD23 -0.64 -0.02 -0.20 -0.04 0.89 -0.01 1no1A1 LYS 67 H -0.07 0.21 -0.40 -0.55 8.42 7.60 1no1A1 LYS 67 HA -0.02 0.19 0.28 -0.75 4.32 4.01