============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 30 1.000 45.252 48.735 15.483 -99.200 -91.000 PHE 39 1.000 43.388 56.184 26.902 -99.200 -91.000 PHE 84 1.000 49.093 63.899 26.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l0sC1 SER 3 HA 0.03 0.00 0.17 -0.75 4.49 3.94 1l0sC1 SER 3 HB2 0.05 -0.00 0.24 -0.04 3.95 4.20 1l0sC1 SER 3 HB3 0.03 0.07 0.13 -0.04 3.93 4.12 1l0sC1 CYS 4 H 0.02 0.27 0.07 -0.55 8.50 8.32 1l0sC1 CYS 4 HA 0.04 0.23 1.03 -0.75 4.58 5.13 1l0sC1 CYS 4 HB2 0.04 0.38 0.03 -0.04 2.97 3.38 1l0sC1 CYS 4 HB3 0.03 -0.04 0.22 -0.04 2.97 3.13 1l0sC1 THR 5 H 0.03 0.39 0.08 -0.55 8.28 8.23 1l0sC1 THR 5 HA 0.01 0.02 0.48 -0.75 4.39 4.16 1l0sC1 THR 5 HB 0.02 -0.05 0.20 -0.04 4.32 4.45 1l0sC1 THR 5 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 1l0sC1 ASN 6 H 0.01 0.19 0.30 -0.55 8.53 8.49 1l0sC1 ASN 6 HA 0.01 0.19 1.02 -0.75 4.76 5.22 1l0sC1 ASN 6 HB2 0.01 0.07 -0.03 -0.04 2.88 2.90 1l0sC1 ASN 6 HB3 0.01 -0.00 0.19 -0.04 2.79 2.94 1l0sC1 ASN 6 HD21 -0.00 0.36 -0.16 -0.04 7.03 7.19 1l0sC1 ASN 6 HD22 0.01 0.01 -0.10 -0.04 7.74 7.61 1l0sC1 THR 7 H -0.00 0.82 0.33 -0.55 8.28 8.88 1l0sC1 THR 7 HA -0.00 0.16 0.97 -0.75 4.39 4.76 1l0sC1 THR 7 HB -0.01 -0.03 0.26 -0.04 4.32 4.50 1l0sC1 THR 7 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 1l0sC1 ASN 8 H -0.00 0.21 0.10 -0.55 8.53 8.29 1l0sC1 ASN 8 HA -0.01 0.08 0.35 -0.75 4.76 4.43 1l0sC1 ASN 8 HB2 -0.01 0.06 -0.04 -0.04 2.88 2.85 1l0sC1 ASN 8 HB3 -0.01 0.03 0.25 -0.04 2.79 3.02 1l0sC1 ASN 8 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1l0sC1 ASN 8 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1l0sC1 SER 9 H -0.01 0.09 -0.20 -0.55 8.46 7.79 1l0sC1 SER 9 HA -0.03 0.29 0.89 -0.75 4.49 4.89 1l0sC1 SER 9 HB2 -0.01 -0.06 -0.11 -0.04 3.95 3.73 1l0sC1 SER 9 HB3 -0.03 0.14 -0.11 -0.04 3.93 3.89 1l0sC1 GLN 10 H -0.02 0.68 0.28 -0.55 8.47 8.87 1l0sC1 GLN 10 HA -0.00 0.09 0.92 -0.75 4.36 4.61 1l0sC1 GLN 10 HB2 -0.01 0.02 0.03 -0.04 2.15 2.16 1l0sC1 GLN 10 HB3 -0.00 -0.00 -0.04 -0.04 2.02 1.93 1l0sC1 GLN 10 HG2 -0.01 0.09 -0.19 -0.04 2.40 2.25 1l0sC1 GLN 10 HG3 -0.01 -0.04 -0.43 -0.04 2.39 1.87 1l0sC1 GLN 10 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1l0sC1 GLN 10 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 1l0sC1 LEU 11 H 0.01 0.14 0.12 -0.55 8.37 8.09 1l0sC1 LEU 11 HA 0.02 0.42 1.09 -0.75 4.35 5.12 1l0sC1 LEU 11 HB2 0.02 -0.05 0.04 -0.04 1.64 1.60 1l0sC1 LEU 11 HB3 0.03 0.09 -0.05 -0.04 1.64 1.66 1l0sC1 LEU 11 HG 0.04 0.04 -0.15 -0.04 1.64 1.53 1l0sC1 LEU 11 HD13 0.01 -0.04 -0.33 -0.04 0.93 0.54 1l0sC1 LEU 11 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 1l0sC1 SER 12 H 0.02 0.69 0.41 -0.55 8.46 9.04 1l0sC1 SER 12 HA 0.01 0.08 0.55 -0.75 4.49 4.38 1l0sC1 SER 12 HB2 0.01 -0.02 0.18 -0.04 3.95 4.07 1l0sC1 SER 12 HB3 0.01 0.14 0.25 -0.04 3.93 4.29 1l0sC1 ALA 13 H 0.01 0.16 0.23 -0.55 8.40 8.25 1l0sC1 ALA 13 HA 0.01 0.14 0.41 -0.75 4.34 4.14 1l0sC1 ALA 13 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1l0sC1 ASN 14 H 0.01 -0.10 -0.64 -0.55 8.53 7.25 1l0sC1 ASN 14 HA 0.00 0.18 0.52 -0.75 4.76 4.71 1l0sC1 ASN 14 HB2 0.01 -0.09 0.09 -0.04 2.88 2.85 1l0sC1 ASN 14 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 1l0sC1 ASN 14 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1l0sC1 ASN 14 HD22 0.00 0.05 -0.15 -0.04 7.74 7.60 1l0sC1 SER 15 H 0.01 0.64 -0.32 -0.55 8.46 8.25 1l0sC1 SER 15 HA 0.02 0.17 1.04 -0.75 4.49 4.97 1l0sC1 SER 15 HB2 0.03 0.16 0.06 -0.04 3.95 4.16 1l0sC1 SER 15 HB3 0.05 0.11 -0.02 -0.04 3.93 4.03 1l0sC1 LYS 16 H 0.03 0.76 0.39 -0.55 8.42 9.04 1l0sC1 LYS 16 HA 0.02 0.19 0.96 -0.75 4.32 4.73 1l0sC1 LYS 16 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 1l0sC1 LYS 16 HB3 -0.00 -0.03 -0.07 -0.04 1.79 1.65 1l0sC1 LYS 16 HG2 -0.00 0.04 -0.28 -0.04 1.46 1.17 1l0sC1 LYS 16 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.30 1l0sC1 LYS 16 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 1l0sC1 LYS 16 HD3 0.00 0.12 0.10 -0.04 1.68 1.86 1l0sC1 LYS 16 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1l0sC1 LYS 16 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1l0sC1 CYS 17 H 0.03 0.24 0.06 -0.55 8.50 8.28 1l0sC1 CYS 17 HA 0.08 0.35 1.00 -0.75 4.58 5.25 1l0sC1 CYS 17 HB2 0.07 -0.00 -0.19 -0.04 2.97 2.81 1l0sC1 CYS 17 HB3 0.04 0.00 0.07 -0.04 2.97 3.04 1l0sC1 GLU 18 H 0.11 0.66 0.26 -0.55 8.60 9.09 1l0sC1 GLU 18 HA 0.06 0.19 0.94 -0.75 4.29 4.73 1l0sC1 GLU 18 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 1l0sC1 GLU 18 HB3 -0.02 0.02 0.02 -0.04 1.99 1.97 1l0sC1 GLU 18 HG2 -0.03 -0.04 -0.25 -0.04 2.34 1.98 1l0sC1 GLU 18 HG3 -0.14 0.01 -0.09 -0.04 2.34 2.08 1l0sC1 LYS 19 H 0.09 0.19 0.12 -0.55 8.42 8.26 1l0sC1 LYS 19 HA 0.08 0.19 0.48 -0.75 4.32 4.32 1l0sC1 LYS 19 HB2 0.32 -0.05 0.01 -0.04 1.87 2.11 1l0sC1 LYS 19 HB3 0.10 0.00 0.28 -0.04 1.79 2.14 1l0sC1 LYS 19 HG2 0.09 0.06 0.15 -0.04 1.46 1.71 1l0sC1 LYS 19 HG3 0.14 -0.05 0.02 -0.04 1.46 1.54 1l0sC1 LYS 19 HD2 0.24 -0.02 0.03 -0.04 1.69 1.90 1l0sC1 LYS 19 HD3 0.10 0.01 0.06 -0.04 1.68 1.81 1l0sC1 LYS 19 HE2 0.08 -0.01 0.02 -0.04 2.99 3.05 1l0sC1 LYS 19 HE3 0.08 -0.00 0.03 -0.04 2.99 3.05 1l0sC1 SER 20 H 0.08 0.31 -0.08 -0.55 8.46 8.23 1l0sC1 SER 20 HA 0.05 0.19 0.81 -0.75 4.49 4.79 1l0sC1 SER 20 HB2 0.09 -0.07 -0.22 -0.04 3.95 3.70 1l0sC1 SER 20 HB3 0.09 0.12 -0.03 -0.04 3.93 4.07 1l0sC1 THR 21 H 0.05 0.62 0.37 -0.55 8.28 8.77 1l0sC1 THR 21 HA 0.03 0.28 0.99 -0.75 4.39 4.94 1l0sC1 THR 21 HB 0.02 -0.09 0.16 -0.04 4.32 4.37 1l0sC1 THR 21 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1l0sC1 LEU 22 H 0.02 0.83 0.30 -0.55 8.37 8.97 1l0sC1 LEU 22 HA -0.01 0.17 1.03 -0.75 4.35 4.80 1l0sC1 LEU 22 HB2 0.00 -0.06 0.07 -0.04 1.64 1.61 1l0sC1 LEU 22 HB3 -0.03 -0.04 -0.09 -0.04 1.64 1.43 1l0sC1 LEU 22 HG 0.03 0.02 -0.23 -0.04 1.64 1.41 1l0sC1 LEU 22 HD13 0.05 0.04 -0.24 -0.04 0.93 0.74 1l0sC1 LEU 22 HD23 0.05 -0.06 -0.49 -0.04 0.89 0.35 1l0sC1 THR 23 H -0.03 0.66 0.19 -0.55 8.28 8.55 1l0sC1 THR 23 HA -0.01 0.25 1.07 -0.75 4.39 4.94 1l0sC1 THR 23 HB -0.01 -0.00 0.26 -0.04 4.32 4.53 1l0sC1 THR 23 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.12 1l0sC1 ASN 24 H -0.02 0.76 0.12 -0.55 8.53 8.84 1l0sC1 ASN 24 HA -0.03 0.40 0.46 -0.75 4.76 4.84 1l0sC1 ASN 24 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.86 1l0sC1 ASN 24 HB3 -0.03 -0.00 0.03 -0.04 2.79 2.75 1l0sC1 ASN 24 HD21 -0.02 0.04 0.12 -0.04 7.03 7.13 1l0sC1 ASN 24 HD22 -0.03 -0.08 0.21 -0.04 7.74 7.81 1l0sC1 CYS 25 H -0.06 0.06 -0.27 -0.55 8.50 7.69 1l0sC1 CYS 25 HA -0.13 0.36 0.82 -0.75 4.58 4.88 1l0sC1 CYS 25 HB2 -0.10 -0.12 -0.15 -0.04 2.97 2.56 1l0sC1 CYS 25 HB3 -0.24 0.11 -0.02 -0.04 2.97 2.77 1l0sC1 VAL 27 HA 0.11 -0.11 0.38 -0.75 4.13 3.76 1l0sC1 VAL 27 HB 0.06 -0.04 0.05 -0.04 2.12 2.15 1l0sC1 VAL 27 HG13 0.18 -0.03 -0.24 -0.04 0.97 0.84 1l0sC1 VAL 27 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 1l0sC1 ASP 28 H 0.10 1.00 0.32 -0.55 8.40 9.27 1l0sC1 ASP 28 HA 0.03 0.02 1.18 -0.75 4.63 5.12 1l0sC1 ASP 28 HB2 0.02 0.06 -0.03 -0.04 2.71 2.72 1l0sC1 ASP 28 HB3 0.03 0.06 0.24 -0.04 2.70 2.99 1l0sC1 LYS 29 H 0.02 0.11 0.05 -0.55 8.42 8.05 1l0sC1 LYS 29 HA 0.01 0.21 0.25 -0.75 4.32 4.05 1l0sC1 LYS 29 HB2 0.01 -0.05 0.34 -0.04 1.87 2.13 1l0sC1 LYS 29 HB3 0.00 0.05 0.19 -0.04 1.79 2.00 1l0sC1 LYS 29 HG2 0.01 -0.09 -0.35 -0.04 1.46 0.99 1l0sC1 LYS 29 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 1l0sC1 LYS 29 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 1l0sC1 LYS 29 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1l0sC1 LYS 29 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1l0sC1 LYS 29 HE3 0.00 0.06 0.06 -0.04 2.99 3.07 1l0sC1 SER 30 H 0.03 0.12 -0.09 -0.55 8.46 7.97 1l0sC1 SER 30 HA 0.00 0.24 0.95 -0.75 4.49 4.93 1l0sC1 SER 30 HB2 0.10 -0.08 -0.24 -0.04 3.95 3.69 1l0sC1 SER 30 HB3 0.01 0.13 -0.10 -0.04 3.93 3.92 1l0sC1 GLU 31 H -0.02 0.63 0.35 -0.55 8.60 9.02 1l0sC1 GLU 31 HA 0.02 0.14 0.93 -0.75 4.29 4.63 1l0sC1 GLU 31 HB2 0.00 -0.07 0.27 -0.04 2.09 2.25 1l0sC1 GLU 31 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1l0sC1 GLU 31 HG2 -0.00 -0.03 -0.14 -0.04 2.34 2.12 1l0sC1 GLU 31 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.27 1l0sC1 VAL 32 H 0.06 0.89 0.26 -0.55 8.24 8.90 1l0sC1 VAL 32 HA 0.04 0.32 1.05 -0.75 4.13 4.80 1l0sC1 VAL 32 HB 0.12 -0.04 -0.12 -0.04 2.12 2.05 1l0sC1 VAL 32 HG13 0.12 -0.03 0.05 -0.04 0.97 1.07 1l0sC1 VAL 32 HG23 0.15 -0.02 -0.24 -0.04 0.95 0.80 1l0sC1 PHE 33 H 0.15 0.72 0.33 -0.55 8.34 8.98 1l0sC1 PHE 33 HA 0.01 0.29 1.01 -0.75 4.62 5.18 1l0sC1 PHE 33 HB2 0.00 -0.03 -0.10 -0.04 3.15 2.99 1l0sC1 PHE 33 HB3 -0.00 -0.00 0.09 -0.04 3.06 3.10 1l0sC1 PHE 33 HD2 0.00 0.07 0.03 -0.04 7.28 7.35 1l0sC1 PHE 33 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.30 1l0sC1 PHE 33 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1l0sC1 GLY 34 H 0.25 0.58 0.22 -0.55 8.43 8.94 1l0sC1 GLY 34 HA2 -0.09 0.50 0.57 -0.51 4.01 4.47 1l0sC1 GLY 34 HA3 -0.47 -0.10 0.51 -0.51 4.01 3.44 1l0sC1 THR 35 H 0.03 0.14 -0.18 -0.55 8.28 7.72 1l0sC1 THR 35 HA -0.01 0.28 1.08 -0.75 4.39 4.99 1l0sC1 THR 35 HB 0.08 -0.08 -0.22 -0.04 4.32 4.06 1l0sC1 THR 35 HG23 0.10 0.06 -0.36 -0.04 1.22 0.98 1l0sC1 THR 36 H 0.05 0.66 0.40 -0.55 8.28 8.84 1l0sC1 THR 36 HA 0.04 0.13 1.06 -0.75 4.39 4.87 1l0sC1 THR 36 HB 0.03 -0.04 0.19 -0.04 4.32 4.46 1l0sC1 THR 36 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 1l0sC1 CYS 37 H 0.04 0.80 0.37 -0.55 8.50 9.17 1l0sC1 CYS 37 HA 0.06 0.19 1.08 -0.75 4.58 5.15 1l0sC1 CYS 37 HB2 0.11 -0.00 -0.15 -0.04 2.97 2.89 1l0sC1 CYS 37 HB3 -0.03 -0.06 0.18 -0.04 2.97 3.01 1l0sC1 THR 38 H -0.02 0.73 0.34 -0.55 8.28 8.78 1l0sC1 THR 38 HA -0.03 0.30 1.05 -0.75 4.39 4.95 1l0sC1 THR 38 HB -0.00 -0.05 0.18 -0.04 4.32 4.41 1l0sC1 THR 38 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 1l0sC1 GLY 39 H -0.05 0.69 0.22 -0.55 8.43 8.75 1l0sC1 GLY 39 HA2 -0.05 0.39 0.53 -0.51 4.01 4.37 1l0sC1 GLY 39 HA3 -0.03 -0.08 0.50 -0.51 4.01 3.89 1l0sC1 SER 40 H -0.15 0.06 -0.24 -0.55 8.46 7.58 1l0sC1 SER 40 HA -0.08 0.27 1.00 -0.75 4.49 4.93 1l0sC1 SER 40 HB2 -0.36 -0.10 -0.13 -0.04 3.95 3.32 1l0sC1 SER 40 HB3 -0.17 0.10 -0.07 -0.04 3.93 3.75 1l0sC1 ARG 41 H -0.06 0.59 0.32 -0.55 8.46 8.76 1l0sC1 ARG 41 HA -0.15 0.14 0.95 -0.75 4.34 4.53 1l0sC1 ARG 41 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.92 1l0sC1 ARG 41 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.72 1l0sC1 ARG 41 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.56 1l0sC1 ARG 41 HG3 -0.07 0.07 -0.27 -0.04 1.67 1.37 1l0sC1 ARG 41 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.06 1l0sC1 ARG 41 HD3 -0.02 0.03 -0.14 -0.04 3.22 3.04 1l0sC1 PHE 42 H -0.02 0.25 0.17 -0.55 8.34 8.18 1l0sC1 PHE 42 HA -0.02 0.31 1.04 -0.75 4.62 5.19 1l0sC1 PHE 42 HB2 0.00 -0.08 0.10 -0.04 3.15 3.13 1l0sC1 PHE 42 HB3 -0.01 0.01 -0.14 -0.04 3.06 2.89 1l0sC1 PHE 42 HD2 0.01 0.09 -0.22 -0.04 7.28 7.11 1l0sC1 PHE 42 HE2 0.03 -0.00 -0.24 -0.04 7.38 7.13 1l0sC1 PHE 42 HZ 0.03 0.01 -0.21 -0.04 7.32 7.11 1l0sC1 ASP 43 H 0.08 0.69 0.23 -0.55 8.40 8.86 1l0sC1 ASP 43 HA 0.05 0.28 1.02 -0.75 4.63 5.22 1l0sC1 ASP 43 HB2 0.03 -0.02 -0.18 -0.04 2.71 2.50 1l0sC1 ASP 43 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 1l0sC1 GLY 44 H 0.02 0.75 0.28 -0.55 8.43 8.93 1l0sC1 GLY 44 HA2 -0.01 0.29 0.57 -0.51 4.01 4.35 1l0sC1 GLY 44 HA3 -0.02 -0.11 0.59 -0.51 4.01 3.97 1l0sC1 VAL 45 H -0.03 0.26 0.10 -0.55 8.24 8.02 1l0sC1 VAL 45 HA -0.07 0.31 0.89 -0.75 4.13 4.50 1l0sC1 VAL 45 HB -0.13 0.08 -0.40 -0.04 2.12 1.62 1l0sC1 VAL 45 HG13 -0.15 -0.04 -0.31 -0.04 0.97 0.42 1l0sC1 VAL 45 HG23 -0.22 -0.01 -0.45 -0.04 0.95 0.24 1l0sC1 THR 46 H -0.07 0.91 0.29 -0.55 8.28 8.87 1l0sC1 THR 46 HA -0.04 0.12 1.01 -0.75 4.39 4.73 1l0sC1 THR 46 HB -0.02 0.02 0.25 -0.04 4.32 4.52 1l0sC1 THR 46 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1l0sC1 ILE 47 H -0.07 0.76 0.30 -0.55 8.25 8.70 1l0sC1 ILE 47 HA -0.06 0.37 1.10 -0.75 4.18 4.84 1l0sC1 ILE 47 HB -0.29 -0.04 -0.26 -0.04 1.89 1.26 1l0sC1 ILE 47 HG12 -0.07 -0.03 -0.39 -0.04 1.49 0.96 1l0sC1 ILE 47 HG13 -0.07 0.05 -0.13 -0.04 1.21 1.03 1l0sC1 ILE 47 HG23 -0.31 -0.01 -0.08 -0.04 0.93 0.49 1l0sC1 ILE 47 HD13 -0.15 -0.01 -0.28 -0.04 0.88 0.39 1l0sC1 THR 48 H -0.02 0.59 0.32 -0.55 8.28 8.63 1l0sC1 THR 48 HA -0.01 0.40 1.14 -0.75 4.39 5.17 1l0sC1 THR 48 HB -0.04 -0.00 0.06 -0.04 4.32 4.30 1l0sC1 THR 48 HG23 0.13 -0.00 -0.22 -0.04 1.22 1.09 1l0sC1 THR 49 H -0.22 0.51 0.22 -0.55 8.28 8.24 1l0sC1 THR 49 HA -0.14 0.41 0.55 -0.75 4.39 4.45 1l0sC1 THR 49 HB -0.08 -0.03 0.11 -0.04 4.32 4.27 1l0sC1 THR 49 HG23 -0.08 -0.00 0.14 -0.04 1.22 1.23 1l0sC1 SER 50 H -0.03 0.16 -0.07 -0.55 8.46 7.97 1l0sC1 SER 50 HA -0.01 0.24 0.96 -0.75 4.49 4.93 1l0sC1 SER 50 HB2 -0.00 -0.07 -0.25 -0.04 3.95 3.58 1l0sC1 SER 50 HB3 0.01 0.15 0.06 -0.04 3.93 4.11 1l0sC1 THR 51 H 0.03 0.71 0.45 -0.55 8.28 8.92 1l0sC1 THR 51 HA 0.06 0.26 1.05 -0.75 4.39 5.00 1l0sC1 THR 51 HB 0.02 -0.04 0.14 -0.04 4.32 4.39 1l0sC1 THR 51 HG23 0.03 -0.00 -0.12 -0.04 1.22 1.09 1l0sC1 SER 52 H 0.10 0.62 0.31 -0.55 8.46 8.95 1l0sC1 SER 52 HA 0.11 0.23 0.96 -0.75 4.49 5.04 1l0sC1 SER 52 HB2 0.32 0.02 -0.20 -0.04 3.95 4.05 1l0sC1 SER 52 HB3 0.36 -0.04 0.06 -0.04 3.93 4.27 1l0sC1 THR 53 H 0.06 0.84 0.32 -0.55 8.28 8.96 1l0sC1 THR 53 HA 0.01 0.36 1.19 -0.75 4.39 5.19 1l0sC1 THR 53 HB 0.02 -0.05 0.15 -0.04 4.32 4.39 1l0sC1 THR 53 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1l0sC1 GLY 54 H -0.00 0.66 0.23 -0.55 8.43 8.77 1l0sC1 GLY 54 HA2 -0.00 0.46 0.51 -0.51 4.01 4.46 1l0sC1 GLY 54 HA3 0.01 -0.07 0.50 -0.51 4.01 3.93 1l0sC1 SER 55 H 0.03 0.16 -0.31 -0.55 8.46 7.79 1l0sC1 SER 55 HA 0.07 0.16 1.07 -0.75 4.49 5.04 1l0sC1 SER 55 HB2 0.15 -0.03 -0.25 -0.04 3.95 3.78 1l0sC1 SER 55 HB3 0.20 0.13 -0.15 -0.04 3.93 4.08 1l0sC1 ARG 56 H 0.11 0.84 0.30 -0.55 8.46 9.15 1l0sC1 ARG 56 HA 0.06 0.13 0.97 -0.75 4.34 4.75 1l0sC1 ARG 56 HB2 0.05 -0.02 -0.02 -0.04 1.90 1.87 1l0sC1 ARG 56 HB3 0.02 0.03 -0.09 -0.04 1.80 1.72 1l0sC1 ARG 56 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.54 1l0sC1 ARG 56 HG3 0.02 -0.07 -0.47 -0.04 1.67 1.11 1l0sC1 ARG 56 HD2 0.02 0.05 -0.17 -0.04 3.22 3.08 1l0sC1 ARG 56 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.05 1l0sC1 ILE 57 H 0.14 0.73 0.30 -0.55 8.25 8.87 1l0sC1 ILE 57 HA -0.29 0.33 1.02 -0.75 4.18 4.48 1l0sC1 ILE 57 HB 0.05 -0.08 -0.01 -0.04 1.89 1.81 1l0sC1 ILE 57 HG12 0.24 0.11 -0.40 -0.04 1.49 1.39 1l0sC1 ILE 57 HG13 0.30 -0.06 -0.51 -0.04 1.21 0.90 1l0sC1 ILE 57 HG23 -0.51 0.01 -0.17 -0.04 0.93 0.22 1l0sC1 ILE 57 HD13 0.28 -0.02 -0.24 -0.04 0.88 0.87 1l0sC1 SER 58 H -0.28 0.44 0.31 -0.55 8.46 8.38 1l0sC1 SER 58 HA -0.06 0.29 0.88 -0.75 4.49 4.84 1l0sC1 SER 58 HB2 -0.04 0.01 0.04 -0.04 3.95 3.92 1l0sC1 SER 58 HB3 -0.04 -0.05 -0.20 -0.04 3.93 3.60 1l0sC1 GLY 59 H -0.05 0.35 0.25 -0.55 8.43 8.43 1l0sC1 GLY 59 HA2 -0.07 0.33 0.96 -0.51 4.01 4.72 1l0sC1 GLY 59 HA3 -0.05 -0.18 0.40 -0.51 4.01 3.67 1l0sC1 PRO 60 HA -0.03 0.14 0.59 -0.51 4.44 4.63 1l0sC1 PRO 60 HB2 -0.01 0.04 0.05 -0.04 2.28 2.31 1l0sC1 PRO 60 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.12 1l0sC1 PRO 60 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1l0sC1 PRO 60 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 1l0sC1 PRO 60 HD2 -0.01 0.06 0.29 -0.04 3.68 3.97 1l0sC1 PRO 60 HD3 -0.02 0.15 0.28 -0.04 3.65 4.03 1l0sC1 GLY 61 H -0.02 0.10 0.20 -0.55 8.43 8.16 1l0sC1 GLY 61 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.76 1l0sC1 GLY 61 HA3 -0.02 0.06 0.48 -0.51 4.01 4.02 1l0sC1 CYS 62 H -0.05 0.23 0.02 -0.55 8.50 8.16 1l0sC1 CYS 62 HA -0.04 0.47 0.61 -0.75 4.58 4.87 1l0sC1 CYS 62 HB2 -0.11 0.23 -0.02 -0.04 2.97 3.04 1l0sC1 CYS 62 HB3 -0.09 0.00 0.09 -0.04 2.97 2.93 1l0sC1 LYS 63 H -0.01 0.63 0.30 -0.55 8.42 8.79 1l0sC1 LYS 63 HA -0.03 0.23 1.05 -0.75 4.32 4.81 1l0sC1 LYS 63 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 1l0sC1 LYS 63 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 1l0sC1 LYS 63 HG2 -0.02 0.01 -0.52 -0.04 1.46 0.90 1l0sC1 LYS 63 HG3 -0.01 0.24 -0.13 -0.04 1.46 1.53 1l0sC1 LYS 63 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 1l0sC1 LYS 63 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.55 1l0sC1 LYS 63 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1l0sC1 LYS 63 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1l0sC1 ILE 64 H -0.03 0.84 0.38 -0.55 8.25 8.89 1l0sC1 ILE 64 HA 0.03 0.32 1.12 -0.75 4.18 4.90 1l0sC1 ILE 64 HB -0.03 -0.07 0.04 -0.04 1.89 1.78 1l0sC1 ILE 64 HG12 0.19 0.04 -0.15 -0.04 1.49 1.53 1l0sC1 ILE 64 HG13 0.02 -0.08 -0.53 -0.04 1.21 0.58 1l0sC1 ILE 64 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 1l0sC1 ILE 64 HD13 0.09 -0.01 -0.23 -0.04 0.88 0.69 1l0sC1 SER 65 H 0.01 0.70 0.29 -0.55 8.46 8.90 1l0sC1 SER 65 HA -0.01 0.13 1.03 -0.75 4.49 4.89 1l0sC1 SER 65 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.78 1l0sC1 SER 65 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 1l0sC1 THR 66 H -0.03 0.58 0.18 -0.55 8.28 8.47 1l0sC1 THR 66 HA -0.03 0.71 0.58 -0.75 4.39 4.90 1l0sC1 THR 66 HB -0.02 -0.07 0.15 -0.04 4.32 4.33 1l0sC1 THR 66 HG23 -0.03 -0.04 -0.04 -0.04 1.22 1.06 1l0sC1 CYS 67 H -0.01 0.11 0.04 -0.55 8.50 8.09 1l0sC1 CYS 67 HA -0.02 0.24 0.94 -0.75 4.58 4.99 1l0sC1 CYS 67 HB2 0.01 -0.07 -0.18 -0.04 2.97 2.69 1l0sC1 CYS 67 HB3 -0.03 -0.02 -0.02 -0.04 2.97 2.86 1l0sC1 ILE 68 H -0.03 0.27 0.16 -0.55 8.25 8.10 1l0sC1 ILE 68 HA 0.01 0.22 1.00 -0.75 4.18 4.66 1l0sC1 ILE 68 HB -0.02 -0.03 0.16 -0.04 1.89 1.97 1l0sC1 ILE 68 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.43 1l0sC1 ILE 68 HG13 -0.01 -0.01 -0.29 -0.04 1.21 0.86 1l0sC1 ILE 68 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 1l0sC1 ILE 68 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 1l0sC1 ILE 69 H 0.04 0.75 0.29 -0.55 8.25 8.78 1l0sC1 ILE 69 HA -0.04 0.25 0.87 -0.75 4.18 4.51 1l0sC1 ILE 69 HB 0.14 -0.12 -0.01 -0.04 1.89 1.86 1l0sC1 ILE 69 HG12 0.08 0.10 -0.14 -0.04 1.49 1.49 1l0sC1 ILE 69 HG13 0.24 0.00 -0.20 -0.04 1.21 1.21 1l0sC1 ILE 69 HG23 0.08 -0.01 -0.43 -0.04 0.93 0.53 1l0sC1 ILE 69 HD13 -0.12 0.02 -0.36 -0.04 0.88 0.38 1l0sC1 THR 70 H -0.01 0.77 0.16 -0.55 8.28 8.65 1l0sC1 THR 70 HA 0.03 0.28 0.95 -0.75 4.39 4.89 1l0sC1 THR 70 HB -0.00 0.06 0.01 -0.04 4.32 4.34 1l0sC1 THR 70 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 1l0sC1 GLY 71 H 0.03 0.43 0.16 -0.55 8.43 8.50 1l0sC1 GLY 71 HA2 0.03 0.13 0.48 -0.51 4.01 4.13 1l0sC1 GLY 71 HA3 0.02 0.02 0.41 -0.51 4.01 3.95 1l0sC1 GLY 72 H 0.07 0.05 -0.52 -0.55 8.43 7.49 1l0sC1 GLY 72 HA2 0.16 -0.01 0.14 -0.51 4.01 3.78 1l0sC1 GLY 72 HA3 0.09 -0.01 -0.00 -0.51 4.01 3.57 1l0sC1 VAL 73 H 0.00 0.75 -0.36 -0.55 8.24 8.08 1l0sC1 VAL 73 HA -0.12 0.25 1.06 -0.75 4.13 4.56 1l0sC1 VAL 73 HB -0.03 -0.01 -0.06 -0.04 2.12 1.98 1l0sC1 VAL 73 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 1l0sC1 VAL 73 HG23 -0.06 -0.00 -0.15 -0.04 0.95 0.70 1l0sC1 PRO 74 HA -0.14 0.13 0.65 -0.51 4.44 4.57 1l0sC1 PRO 74 HB2 -0.20 0.09 -0.07 -0.04 2.28 2.06 1l0sC1 PRO 74 HB3 -0.47 -0.04 -0.03 -0.04 2.02 1.43 1l0sC1 PRO 74 HG2 -0.21 0.03 0.05 -0.04 2.03 1.86 1l0sC1 PRO 74 HG3 -0.46 0.03 0.01 -0.04 2.03 1.56 1l0sC1 PRO 74 HD2 -0.25 0.10 0.24 -0.04 3.68 3.73 1l0sC1 PRO 74 HD3 -0.74 0.15 0.08 -0.04 3.65 3.10 1l0sC1 ALA 75 H -0.06 0.61 0.39 -0.55 8.40 8.80 1l0sC1 ALA 75 HA -0.05 0.12 0.58 -0.75 4.34 4.24 1l0sC1 ALA 75 HB3 -0.03 -0.03 0.11 -0.04 1.41 1.42 1l0sC1 PRO 76 HA -0.04 0.04 0.47 -0.51 4.44 4.40 1l0sC1 PRO 76 HB2 -0.02 -0.03 0.16 -0.04 2.28 2.35 1l0sC1 PRO 76 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1l0sC1 PRO 76 HG2 -0.02 0.00 0.11 -0.04 2.03 2.07 1l0sC1 PRO 76 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 1l0sC1 PRO 76 HD2 -0.03 0.04 0.23 -0.04 3.68 3.89 1l0sC1 PRO 76 HD3 -0.04 0.24 0.28 -0.04 3.65 4.09 1l0sC1 SER 77 H -0.03 0.27 0.24 -0.55 8.46 8.40 1l0sC1 SER 77 HA -0.02 0.06 0.74 -0.75 4.49 4.52 1l0sC1 SER 77 HB2 -0.02 0.12 -0.14 -0.04 3.95 3.87 1l0sC1 SER 77 HB3 -0.02 0.11 0.11 -0.04 3.93 4.09 1l0sC1 ALA 78 H -0.01 0.17 0.16 -0.55 8.40 8.18 1l0sC1 ALA 78 HA -0.01 0.11 0.43 -0.75 4.34 4.12 1l0sC1 ALA 78 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1l0sC1 ALA 79 H -0.01 -0.05 -0.36 -0.55 8.40 7.43 1l0sC1 ALA 79 HA -0.01 0.17 0.78 -0.75 4.34 4.52 1l0sC1 ALA 79 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 1l0sC1 CYS 80 H -0.02 0.14 -0.15 -0.55 8.50 7.92 1l0sC1 CYS 80 HA -0.01 0.44 0.73 -0.75 4.58 4.98 1l0sC1 CYS 80 HB2 -0.02 0.00 0.23 -0.04 2.97 3.14 1l0sC1 CYS 80 HB3 -0.03 0.01 0.27 -0.04 2.97 3.19 1l0sC1 LYS 81 H -0.00 0.57 0.33 -0.55 8.42 8.76 1l0sC1 LYS 81 HA 0.00 0.15 0.95 -0.75 4.32 4.67 1l0sC1 LYS 81 HB2 0.00 -0.01 0.15 -0.04 1.87 1.98 1l0sC1 LYS 81 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 1l0sC1 LYS 81 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.32 1l0sC1 LYS 81 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 1l0sC1 LYS 81 HD2 -0.00 -0.14 -1.01 -0.04 1.69 0.50 1l0sC1 LYS 81 HD3 -0.00 0.03 -0.10 -0.04 1.68 1.57 1l0sC1 LYS 81 HE2 -0.00 0.06 -0.05 -0.04 2.99 2.96 1l0sC1 LYS 81 HE3 -0.00 -0.10 -0.05 -0.04 2.99 2.79 1l0sC1 ILE 82 H 0.02 0.24 0.20 -0.55 8.25 8.15 1l0sC1 ILE 82 HA 0.05 0.37 1.12 -0.75 4.18 4.97 1l0sC1 ILE 82 HB 0.06 -0.01 0.02 -0.04 1.89 1.91 1l0sC1 ILE 82 HG12 0.07 0.01 -0.21 -0.04 1.49 1.31 1l0sC1 ILE 82 HG13 0.01 -0.04 -0.51 -0.04 1.21 0.62 1l0sC1 ILE 82 HG23 0.25 -0.01 -0.11 -0.04 0.93 1.01 1l0sC1 ILE 82 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 1l0sC1 SER 83 H 0.05 0.47 0.26 -0.55 8.46 8.68 1l0sC1 SER 83 HA 0.03 0.07 0.85 -0.75 4.49 4.68 1l0sC1 SER 83 HB2 0.01 0.04 -0.03 -0.04 3.95 3.93 1l0sC1 SER 83 HB3 0.01 0.01 0.07 -0.04 3.93 3.99 1l0sC1 GLY 84 H 0.02 0.12 0.15 -0.55 8.43 8.18 1l0sC1 GLY 84 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 1l0sC1 GLY 84 HA3 -0.01 0.13 0.38 -0.51 4.01 4.00 1l0sC1 CYS 85 H 0.03 0.11 -0.00 -0.55 8.50 8.09 1l0sC1 CYS 85 HA -0.14 0.44 1.03 -0.75 4.58 5.16 1l0sC1 CYS 85 HB2 0.06 -0.07 -0.13 -0.04 2.97 2.79 1l0sC1 CYS 85 HB3 -0.65 -0.00 -0.06 -0.04 2.97 2.21 1l0sC1 THR 86 H -0.29 0.56 0.34 -0.55 8.28 8.34 1l0sC1 THR 86 HA 0.01 0.11 0.91 -0.75 4.39 4.68 1l0sC1 THR 86 HB -0.02 0.01 0.02 -0.04 4.32 4.28 1l0sC1 THR 86 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.05 1l0sC1 PHE 87 H 0.25 0.18 0.19 -0.55 8.34 8.41 1l0sC1 PHE 87 HA 0.03 0.41 1.22 -0.75 4.62 5.52 1l0sC1 PHE 87 HB2 0.01 0.02 0.14 -0.04 3.15 3.28 1l0sC1 PHE 87 HB3 0.02 0.06 0.11 -0.04 3.06 3.21 1l0sC1 PHE 87 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.12 1l0sC1 PHE 87 HE2 0.00 -0.02 -0.19 -0.04 7.38 7.13 1l0sC1 PHE 87 HZ -0.01 -0.02 -0.18 -0.04 7.32 7.07 1l0sC1 SER 88 H 0.15 0.46 0.42 -0.55 8.46 8.95 1l0sC1 SER 88 HA 0.08 0.12 0.68 -0.75 4.49 4.61 1l0sC1 SER 88 HB2 0.04 0.07 -0.18 -0.04 3.95 3.84 1l0sC1 SER 88 HB3 0.04 -0.03 -0.07 -0.04 3.93 3.82 1l0sC1 ALA 89 H 0.04 0.14 0.13 -0.55 8.40 8.17 1l0sC1 ALA 89 HA 0.05 0.05 0.41 -0.75 4.34 4.10 1l0sC1 ALA 89 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 1l0sC1 ASN 90 H 0.03 0.66 0.03 -0.55 8.53 8.69 1l0sC1 ASN 90 HA 0.01 0.23 0.65 -0.75 4.76 4.90 1l0sC1 ASN 90 HB2 0.01 -0.06 -0.58 -0.04 2.88 2.21 1l0sC1 ASN 90 HB3 0.00 0.05 -0.21 -0.04 2.79 2.59 1l0sC1 ASN 90 HD21 -0.03 -0.05 -0.18 -0.04 7.03 6.74 1l0sC1 ASN 90 HD22 -0.03 0.51 -0.07 -0.04 7.74 8.11