============================================================================= 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 23.283 60.375 48.824 -99.200 -91.000 PHE 39 1.000 27.406 64.694 38.643 -99.200 -91.000 PHE 84 1.000 31.282 73.551 40.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l0sA1 SER 3 HA 0.02 0.00 0.15 -0.75 4.49 3.91 1l0sA1 SER 3 HB2 0.03 -0.02 0.22 -0.04 3.95 4.14 1l0sA1 SER 3 HB3 0.03 0.06 0.13 -0.04 3.93 4.10 1l0sA1 CYS 4 H 0.01 0.29 0.11 -0.55 8.50 8.36 1l0sA1 CYS 4 HA 0.01 0.11 0.92 -0.75 4.58 4.87 1l0sA1 CYS 4 HB2 -0.01 0.17 -0.05 -0.04 2.97 3.04 1l0sA1 CYS 4 HB3 -0.00 -0.01 0.13 -0.04 2.97 3.04 1l0sA1 THR 5 H 0.01 0.79 0.32 -0.55 8.28 8.85 1l0sA1 THR 5 HA 0.00 0.10 0.72 -0.75 4.39 4.46 1l0sA1 THR 5 HB 0.01 -0.09 0.27 -0.04 4.32 4.46 1l0sA1 THR 5 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1l0sA1 ASN 6 H -0.00 0.25 0.19 -0.55 8.53 8.43 1l0sA1 ASN 6 HA -0.01 0.24 1.18 -0.75 4.76 5.42 1l0sA1 ASN 6 HB2 -0.01 0.01 -0.14 -0.04 2.88 2.71 1l0sA1 ASN 6 HB3 -0.01 0.04 0.12 -0.04 2.79 2.90 1l0sA1 ASN 6 HD21 -0.01 0.06 0.01 -0.04 7.03 7.04 1l0sA1 ASN 6 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1l0sA1 THR 7 H -0.01 0.91 0.34 -0.55 8.28 8.96 1l0sA1 THR 7 HA -0.01 0.14 0.96 -0.75 4.39 4.73 1l0sA1 THR 7 HB -0.01 0.00 0.25 -0.04 4.32 4.52 1l0sA1 THR 7 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 1l0sA1 ASN 8 H -0.01 0.21 0.13 -0.55 8.53 8.31 1l0sA1 ASN 8 HA -0.01 0.07 0.35 -0.75 4.76 4.42 1l0sA1 ASN 8 HB2 -0.02 0.04 0.01 -0.04 2.88 2.88 1l0sA1 ASN 8 HB3 -0.02 0.03 0.24 -0.04 2.79 3.01 1l0sA1 ASN 8 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1l0sA1 ASN 8 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.69 1l0sA1 SER 9 H -0.02 0.13 -0.21 -0.55 8.46 7.81 1l0sA1 SER 9 HA -0.04 0.29 0.95 -0.75 4.49 4.94 1l0sA1 SER 9 HB2 -0.03 -0.06 -0.14 -0.04 3.95 3.69 1l0sA1 SER 9 HB3 -0.04 0.18 -0.09 -0.04 3.93 3.94 1l0sA1 GLN 10 H -0.04 0.66 0.27 -0.55 8.47 8.81 1l0sA1 GLN 10 HA -0.02 0.09 0.88 -0.75 4.36 4.57 1l0sA1 GLN 10 HB2 -0.02 0.01 0.01 -0.04 2.15 2.11 1l0sA1 GLN 10 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 1l0sA1 GLN 10 HG2 -0.01 0.05 -0.07 -0.04 2.40 2.32 1l0sA1 GLN 10 HG3 -0.02 -0.07 -0.51 -0.04 2.39 1.75 1l0sA1 GLN 10 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1l0sA1 GLN 10 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.62 1l0sA1 LEU 11 H -0.01 0.15 0.15 -0.55 8.37 8.11 1l0sA1 LEU 11 HA -0.00 0.52 1.16 -0.75 4.35 5.27 1l0sA1 LEU 11 HB2 -0.01 -0.00 -0.07 -0.04 1.64 1.52 1l0sA1 LEU 11 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.61 1l0sA1 LEU 11 HG -0.01 0.08 -0.36 -0.04 1.64 1.31 1l0sA1 LEU 11 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.67 1l0sA1 LEU 11 HD23 -0.00 -0.01 -0.22 -0.04 0.89 0.62 1l0sA1 SER 12 H 0.00 0.59 0.43 -0.55 8.46 8.94 1l0sA1 SER 12 HA -0.00 0.09 0.58 -0.75 4.49 4.40 1l0sA1 SER 12 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 1l0sA1 SER 12 HB3 0.00 0.13 0.28 -0.04 3.93 4.30 1l0sA1 ALA 13 H -0.00 0.15 0.24 -0.55 8.40 8.24 1l0sA1 ALA 13 HA -0.00 0.13 0.37 -0.75 4.34 4.08 1l0sA1 ALA 13 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1l0sA1 ASN 14 H -0.00 -0.12 -0.53 -0.55 8.53 7.34 1l0sA1 ASN 14 HA -0.00 0.21 0.70 -0.75 4.76 4.92 1l0sA1 ASN 14 HB2 -0.00 0.03 0.08 -0.04 2.88 2.95 1l0sA1 ASN 14 HB3 -0.00 0.02 0.04 -0.04 2.79 2.81 1l0sA1 ASN 14 HD21 0.00 -0.04 0.07 -0.04 7.03 7.01 1l0sA1 ASN 14 HD22 -0.00 0.06 -0.04 -0.04 7.74 7.72 1l0sA1 SER 15 H -0.01 0.67 -0.07 -0.55 8.46 8.51 1l0sA1 SER 15 HA -0.02 0.06 0.64 -0.75 4.49 4.41 1l0sA1 SER 15 HB2 -0.00 0.15 0.09 -0.04 3.95 4.15 1l0sA1 SER 15 HB3 -0.01 0.13 -0.01 -0.04 3.93 3.99 1l0sA1 LYS 16 H -0.07 0.80 0.43 -0.55 8.42 9.03 1l0sA1 LYS 16 HA -0.06 0.19 0.94 -0.75 4.32 4.63 1l0sA1 LYS 16 HB2 -0.18 -0.09 0.17 -0.04 1.87 1.73 1l0sA1 LYS 16 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 1l0sA1 LYS 16 HG2 -0.02 0.04 -0.16 -0.04 1.46 1.27 1l0sA1 LYS 16 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 1l0sA1 LYS 16 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.57 1l0sA1 LYS 16 HD3 -0.01 0.21 -0.19 -0.04 1.68 1.64 1l0sA1 LYS 16 HE2 0.01 0.10 -0.10 -0.04 2.99 2.96 1l0sA1 LYS 16 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.85 1l0sA1 CYS 17 H -0.08 0.26 0.10 -0.55 8.50 8.23 1l0sA1 CYS 17 HA -0.18 0.24 0.99 -0.75 4.58 4.87 1l0sA1 CYS 17 HB2 -0.04 0.01 -0.18 -0.04 2.97 2.72 1l0sA1 CYS 17 HB3 -0.03 0.01 0.04 -0.04 2.97 2.94 1l0sA1 GLU 18 H -0.20 0.80 0.28 -0.55 8.60 8.93 1l0sA1 GLU 18 HA 0.03 0.17 0.89 -0.75 4.29 4.62 1l0sA1 GLU 18 HB2 0.07 -0.02 -0.17 -0.04 2.09 1.93 1l0sA1 GLU 18 HB3 0.40 -0.05 0.08 -0.04 1.99 2.38 1l0sA1 GLU 18 HG2 0.26 -0.01 -0.03 -0.04 2.34 2.51 1l0sA1 GLU 18 HG3 0.14 -0.01 -0.03 -0.04 2.34 2.41 1l0sA1 LYS 19 H 0.05 0.23 0.13 -0.55 8.42 8.28 1l0sA1 LYS 19 HA 0.04 0.18 0.46 -0.75 4.32 4.25 1l0sA1 LYS 19 HB2 0.10 -0.06 -0.01 -0.04 1.87 1.87 1l0sA1 LYS 19 HB3 0.06 0.01 0.30 -0.04 1.79 2.11 1l0sA1 LYS 19 HG2 0.07 -0.02 0.05 -0.04 1.46 1.52 1l0sA1 LYS 19 HG3 0.06 -0.00 0.03 -0.04 1.46 1.50 1l0sA1 LYS 19 HD2 0.03 -0.01 0.07 -0.04 1.69 1.75 1l0sA1 LYS 19 HD3 0.03 0.07 0.12 -0.04 1.68 1.86 1l0sA1 LYS 19 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 1l0sA1 LYS 19 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 1l0sA1 SER 20 H 0.02 0.32 0.05 -0.55 8.46 8.30 1l0sA1 SER 20 HA 0.04 0.24 0.93 -0.75 4.49 4.94 1l0sA1 SER 20 HB2 0.01 -0.07 -0.22 -0.04 3.95 3.63 1l0sA1 SER 20 HB3 0.04 0.13 0.00 -0.04 3.93 4.07 1l0sA1 THR 21 H 0.04 0.63 0.41 -0.55 8.28 8.81 1l0sA1 THR 21 HA 0.01 0.24 1.12 -0.75 4.39 5.01 1l0sA1 THR 21 HB 0.02 -0.06 0.19 -0.04 4.32 4.44 1l0sA1 THR 21 HG23 0.01 0.01 -0.17 -0.04 1.22 1.02 1l0sA1 LEU 22 H -0.00 1.00 0.39 -0.55 8.37 9.21 1l0sA1 LEU 22 HA -0.02 0.15 1.00 -0.75 4.35 4.72 1l0sA1 LEU 22 HB2 -0.02 -0.04 0.10 -0.04 1.64 1.65 1l0sA1 LEU 22 HB3 -0.04 -0.04 -0.10 -0.04 1.64 1.42 1l0sA1 LEU 22 HG -0.01 0.03 -0.24 -0.04 1.64 1.39 1l0sA1 LEU 22 HD13 0.01 0.02 -0.22 -0.04 0.93 0.71 1l0sA1 LEU 22 HD23 0.01 -0.06 -0.48 -0.04 0.89 0.32 1l0sA1 THR 23 H -0.04 0.59 0.16 -0.55 8.28 8.45 1l0sA1 THR 23 HA -0.02 0.28 1.07 -0.75 4.39 4.97 1l0sA1 THR 23 HB -0.02 0.01 0.28 -0.04 4.32 4.55 1l0sA1 THR 23 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1l0sA1 ASN 24 H -0.03 0.71 0.14 -0.55 8.53 8.81 1l0sA1 ASN 24 HA -0.03 0.40 0.49 -0.75 4.76 4.87 1l0sA1 ASN 24 HB2 -0.02 -0.03 0.01 -0.04 2.88 2.80 1l0sA1 ASN 24 HB3 -0.03 0.02 0.13 -0.04 2.79 2.87 1l0sA1 ASN 24 HD21 -0.02 0.02 0.11 -0.04 7.03 7.09 1l0sA1 ASN 24 HD22 -0.03 -0.06 0.19 -0.04 7.74 7.80 1l0sA1 CYS 25 H -0.06 0.09 -0.29 -0.55 8.50 7.69 1l0sA1 CYS 25 HA -0.14 0.36 0.82 -0.75 4.58 4.86 1l0sA1 CYS 25 HB2 -0.11 -0.11 -0.16 -0.04 2.97 2.55 1l0sA1 CYS 25 HB3 -0.24 0.10 -0.05 -0.04 2.97 2.74 1l0sA1 VAL 27 HA 0.09 -0.12 0.40 -0.75 4.13 3.74 1l0sA1 VAL 27 HB 0.03 -0.06 0.05 -0.04 2.12 2.10 1l0sA1 VAL 27 HG13 0.16 -0.02 -0.22 -0.04 0.97 0.85 1l0sA1 VAL 27 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.68 1l0sA1 ASP 28 H 0.08 1.16 0.37 -0.55 8.40 9.46 1l0sA1 ASP 28 HA 0.02 -0.01 1.16 -0.75 4.63 5.05 1l0sA1 ASP 28 HB2 0.01 0.05 -0.01 -0.04 2.71 2.72 1l0sA1 ASP 28 HB3 0.02 0.04 0.25 -0.04 2.70 2.97 1l0sA1 LYS 29 H 0.01 0.08 0.15 -0.55 8.42 8.10 1l0sA1 LYS 29 HA -0.00 0.07 0.26 -0.75 4.32 3.89 1l0sA1 LYS 29 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 1l0sA1 LYS 29 HB3 0.00 0.04 -0.08 -0.04 1.79 1.72 1l0sA1 LYS 29 HG2 -0.00 0.01 0.10 -0.04 1.46 1.52 1l0sA1 LYS 29 HG3 -0.01 0.04 0.14 -0.04 1.46 1.58 1l0sA1 LYS 29 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1l0sA1 LYS 29 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1l0sA1 LYS 29 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1l0sA1 LYS 29 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1l0sA1 SER 30 H -0.00 0.10 -0.03 -0.55 8.46 7.98 1l0sA1 SER 30 HA -0.03 0.29 0.83 -0.75 4.49 4.83 1l0sA1 SER 30 HB2 0.06 -0.10 -0.26 -0.04 3.95 3.61 1l0sA1 SER 30 HB3 -0.05 0.06 -0.11 -0.04 3.93 3.79 1l0sA1 GLU 31 H -0.08 0.70 0.39 -0.55 8.60 9.06 1l0sA1 GLU 31 HA -0.23 0.19 0.99 -0.75 4.29 4.50 1l0sA1 GLU 31 HB2 0.00 0.02 0.15 -0.04 2.09 2.23 1l0sA1 GLU 31 HB3 0.04 -0.03 0.09 -0.04 1.99 2.05 1l0sA1 GLU 31 HG2 0.23 -0.01 -0.04 -0.04 2.34 2.49 1l0sA1 GLU 31 HG3 -0.14 0.01 0.00 -0.04 2.34 2.18 1l0sA1 VAL 32 H -0.33 0.76 0.25 -0.55 8.24 8.38 1l0sA1 VAL 32 HA -0.16 0.27 1.03 -0.75 4.13 4.52 1l0sA1 VAL 32 HB -0.00 -0.04 -0.11 -0.04 2.12 1.93 1l0sA1 VAL 32 HG13 -0.06 0.02 0.11 -0.04 0.97 1.00 1l0sA1 VAL 32 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 1l0sA1 PHE 33 H 0.05 0.73 0.33 -0.55 8.34 8.90 1l0sA1 PHE 33 HA 0.01 0.32 1.07 -0.75 4.62 5.27 1l0sA1 PHE 33 HB2 -0.01 -0.02 0.12 -0.04 3.15 3.20 1l0sA1 PHE 33 HB3 0.00 0.01 -0.00 -0.04 3.06 3.02 1l0sA1 PHE 33 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 1l0sA1 PHE 33 HE2 -0.00 0.00 -0.11 -0.04 7.38 7.22 1l0sA1 PHE 33 HZ -0.00 0.01 -0.10 -0.04 7.32 7.18 1l0sA1 GLY 34 H 0.14 0.56 0.25 -0.55 8.43 8.83 1l0sA1 GLY 34 HA2 0.07 0.58 0.61 -0.51 4.01 4.76 1l0sA1 GLY 34 HA3 0.08 -0.10 0.50 -0.51 4.01 3.98 1l0sA1 THR 35 H 0.06 0.14 -0.12 -0.55 8.28 7.82 1l0sA1 THR 35 HA 0.06 0.32 1.02 -0.75 4.39 5.03 1l0sA1 THR 35 HB 0.07 -0.08 -0.21 -0.04 4.32 4.05 1l0sA1 THR 35 HG23 0.12 0.02 -0.39 -0.04 1.22 0.93 1l0sA1 THR 36 H 0.07 0.64 0.38 -0.55 8.28 8.82 1l0sA1 THR 36 HA 0.05 0.09 1.08 -0.75 4.39 4.86 1l0sA1 THR 36 HB 0.04 -0.03 0.22 -0.04 4.32 4.51 1l0sA1 THR 36 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.06 1l0sA1 CYS 37 H 0.04 1.07 0.40 -0.55 8.50 9.46 1l0sA1 CYS 37 HA 0.05 0.14 1.07 -0.75 4.58 5.08 1l0sA1 CYS 37 HB2 0.11 -0.02 -0.11 -0.04 2.97 2.91 1l0sA1 CYS 37 HB3 -0.04 -0.04 0.21 -0.04 2.97 3.07 1l0sA1 THR 38 H -0.02 0.72 0.30 -0.55 8.28 8.73 1l0sA1 THR 38 HA -0.04 0.22 1.03 -0.75 4.39 4.85 1l0sA1 THR 38 HB -0.00 -0.03 0.21 -0.04 4.32 4.46 1l0sA1 THR 38 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1l0sA1 GLY 39 H -0.05 0.91 0.22 -0.55 8.43 8.96 1l0sA1 GLY 39 HA2 -0.06 0.56 0.55 -0.51 4.01 4.55 1l0sA1 GLY 39 HA3 -0.04 -0.08 0.47 -0.51 4.01 3.86 1l0sA1 SER 40 H -0.16 0.05 -0.19 -0.55 8.46 7.60 1l0sA1 SER 40 HA -0.08 0.23 0.97 -0.75 4.49 4.85 1l0sA1 SER 40 HB2 -0.34 -0.10 -0.14 -0.04 3.95 3.34 1l0sA1 SER 40 HB3 -0.17 0.11 -0.01 -0.04 3.93 3.82 1l0sA1 ARG 41 H -0.07 0.72 0.38 -0.55 8.46 8.94 1l0sA1 ARG 41 HA -0.16 0.17 1.01 -0.75 4.34 4.61 1l0sA1 ARG 41 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 1l0sA1 ARG 41 HB3 -0.01 0.01 -0.08 -0.04 1.80 1.68 1l0sA1 ARG 41 HG2 -0.05 0.05 -0.08 -0.04 1.67 1.55 1l0sA1 ARG 41 HG3 -0.05 0.02 -0.35 -0.04 1.67 1.25 1l0sA1 ARG 41 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.07 1l0sA1 ARG 41 HD3 -0.01 0.00 -0.11 -0.04 3.22 3.06 1l0sA1 PHE 42 H -0.06 0.26 0.15 -0.55 8.34 8.14 1l0sA1 PHE 42 HA -0.02 0.27 0.97 -0.75 4.62 5.09 1l0sA1 PHE 42 HB2 -0.02 -0.06 0.13 -0.04 3.15 3.16 1l0sA1 PHE 42 HB3 -0.02 0.02 -0.10 -0.04 3.06 2.91 1l0sA1 PHE 42 HD2 -0.01 0.09 -0.21 -0.04 7.28 7.11 1l0sA1 PHE 42 HE2 0.02 -0.00 -0.23 -0.04 7.38 7.13 1l0sA1 PHE 42 HZ 0.02 -0.01 -0.20 -0.04 7.32 7.09 1l0sA1 ASP 43 H 0.09 0.72 0.19 -0.55 8.40 8.86 1l0sA1 ASP 43 HA 0.04 0.20 1.04 -0.75 4.63 5.16 1l0sA1 ASP 43 HB2 0.02 -0.02 -0.13 -0.04 2.71 2.54 1l0sA1 ASP 43 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1l0sA1 GLY 44 H 0.01 0.82 0.25 -0.55 8.43 8.97 1l0sA1 GLY 44 HA2 -0.01 0.37 0.61 -0.51 4.01 4.47 1l0sA1 GLY 44 HA3 -0.02 -0.13 0.60 -0.51 4.01 3.95 1l0sA1 VAL 45 H -0.04 0.20 0.16 -0.55 8.24 8.01 1l0sA1 VAL 45 HA -0.07 0.39 0.84 -0.75 4.13 4.53 1l0sA1 VAL 45 HB -0.17 -0.00 -0.22 -0.04 2.12 1.69 1l0sA1 VAL 45 HG13 -0.09 -0.00 -0.62 -0.04 0.97 0.22 1l0sA1 VAL 45 HG23 -0.31 -0.04 -0.28 -0.04 0.95 0.28 1l0sA1 THR 46 H -0.07 0.62 0.18 -0.55 8.28 8.46 1l0sA1 THR 46 HA -0.05 0.13 0.96 -0.75 4.39 4.68 1l0sA1 THR 46 HB 0.00 0.01 0.26 -0.04 4.32 4.56 1l0sA1 THR 46 HG23 0.09 -0.01 -0.05 -0.04 1.22 1.22 1l0sA1 ILE 47 H -0.13 0.56 0.21 -0.55 8.25 8.34 1l0sA1 ILE 47 HA -0.05 0.28 1.10 -0.75 4.18 4.76 1l0sA1 ILE 47 HB -0.36 -0.04 -0.20 -0.04 1.89 1.25 1l0sA1 ILE 47 HG12 -0.05 -0.03 -0.36 -0.04 1.49 1.01 1l0sA1 ILE 47 HG13 -0.05 0.03 -0.13 -0.04 1.21 1.02 1l0sA1 ILE 47 HG23 -0.36 -0.01 -0.08 -0.04 0.93 0.45 1l0sA1 ILE 47 HD13 -0.10 -0.01 -0.27 -0.04 0.88 0.46 1l0sA1 THR 48 H 0.02 0.71 0.30 -0.55 8.28 8.76 1l0sA1 THR 48 HA 0.12 0.28 1.19 -0.75 4.39 5.23 1l0sA1 THR 48 HB 0.04 -0.02 0.16 -0.04 4.32 4.46 1l0sA1 THR 48 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.17 1l0sA1 THR 49 H 0.08 0.62 0.22 -0.55 8.28 8.65 1l0sA1 THR 49 HA 0.05 0.51 0.55 -0.75 4.39 4.75 1l0sA1 THR 49 HB 0.02 -0.04 0.16 -0.04 4.32 4.42 1l0sA1 THR 49 HG23 0.02 -0.00 0.14 -0.04 1.22 1.34 1l0sA1 SER 50 H 0.05 0.13 -0.05 -0.55 8.46 8.03 1l0sA1 SER 50 HA 0.03 0.29 1.04 -0.75 4.49 5.09 1l0sA1 SER 50 HB2 0.03 -0.09 -0.26 -0.04 3.95 3.59 1l0sA1 SER 50 HB3 0.04 0.05 0.01 -0.04 3.93 3.99 1l0sA1 THR 51 H 0.05 0.57 0.36 -0.55 8.28 8.70 1l0sA1 THR 51 HA 0.07 0.24 1.01 -0.75 4.39 4.96 1l0sA1 THR 51 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 1l0sA1 THR 51 HG23 0.03 0.00 -0.15 -0.04 1.22 1.07 1l0sA1 SER 52 H 0.11 0.70 0.36 -0.55 8.46 9.09 1l0sA1 SER 52 HA 0.11 0.23 1.06 -0.75 4.49 5.13 1l0sA1 SER 52 HB2 0.37 -0.00 -0.15 -0.04 3.95 4.13 1l0sA1 SER 52 HB3 0.27 -0.05 0.10 -0.04 3.93 4.20 1l0sA1 THR 53 H 0.05 0.88 0.34 -0.55 8.28 9.00 1l0sA1 THR 53 HA 0.01 0.32 1.14 -0.75 4.39 5.10 1l0sA1 THR 53 HB 0.02 -0.03 0.18 -0.04 4.32 4.44 1l0sA1 THR 53 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.09 1l0sA1 GLY 54 H -0.01 0.75 0.19 -0.55 8.43 8.82 1l0sA1 GLY 54 HA2 -0.01 0.64 0.54 -0.51 4.01 4.67 1l0sA1 GLY 54 HA3 0.00 -0.08 0.49 -0.51 4.01 3.91 1l0sA1 SER 55 H 0.01 0.14 -0.19 -0.55 8.46 7.88 1l0sA1 SER 55 HA 0.06 0.20 1.07 -0.75 4.49 5.07 1l0sA1 SER 55 HB2 0.13 -0.04 -0.20 -0.04 3.95 3.80 1l0sA1 SER 55 HB3 0.17 0.11 -0.11 -0.04 3.93 4.07 1l0sA1 ARG 56 H 0.10 0.84 0.22 -0.55 8.46 9.07 1l0sA1 ARG 56 HA 0.06 0.11 0.93 -0.75 4.34 4.69 1l0sA1 ARG 56 HB2 0.05 -0.01 -0.05 -0.04 1.90 1.85 1l0sA1 ARG 56 HB3 0.03 0.02 -0.09 -0.04 1.80 1.72 1l0sA1 ARG 56 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 1l0sA1 ARG 56 HG3 0.02 -0.06 -0.41 -0.04 1.67 1.18 1l0sA1 ARG 56 HD2 0.02 0.05 -0.11 -0.04 3.22 3.14 1l0sA1 ARG 56 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.07 1l0sA1 ILE 57 H 0.14 0.71 0.26 -0.55 8.25 8.82 1l0sA1 ILE 57 HA -0.17 0.32 1.07 -0.75 4.18 4.64 1l0sA1 ILE 57 HB 0.23 -0.05 -0.19 -0.04 1.89 1.83 1l0sA1 ILE 57 HG12 -0.33 0.11 -0.34 -0.04 1.49 0.89 1l0sA1 ILE 57 HG13 -1.02 -0.00 -0.15 -0.04 1.21 -0.00 1l0sA1 ILE 57 HG23 0.25 -0.01 -0.04 -0.04 0.93 1.09 1l0sA1 ILE 57 HD13 -0.05 -0.03 -0.26 -0.04 0.88 0.50 1l0sA1 SER 58 H -0.25 0.70 0.36 -0.55 8.46 8.72 1l0sA1 SER 58 HA -0.06 0.31 1.11 -0.75 4.49 5.10 1l0sA1 SER 58 HB2 -0.07 0.01 0.03 -0.04 3.95 3.88 1l0sA1 SER 58 HB3 -0.04 0.01 0.02 -0.04 3.93 3.88 1l0sA1 GLY 59 H -0.05 0.48 0.30 -0.55 8.43 8.61 1l0sA1 GLY 59 HA2 -0.08 0.29 0.99 -0.51 4.01 4.70 1l0sA1 GLY 59 HA3 -0.06 0.06 0.54 -0.51 4.01 4.05 1l0sA1 PRO 60 HA -0.03 0.18 0.58 -0.51 4.44 4.67 1l0sA1 PRO 60 HB2 -0.01 0.03 0.11 -0.04 2.28 2.36 1l0sA1 PRO 60 HB3 -0.02 0.00 0.16 -0.04 2.02 2.12 1l0sA1 PRO 60 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 1l0sA1 PRO 60 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1l0sA1 PRO 60 HD2 -0.02 0.13 0.37 -0.04 3.68 4.12 1l0sA1 PRO 60 HD3 -0.02 0.07 0.24 -0.04 3.65 3.89 1l0sA1 GLY 61 H -0.03 0.20 -0.05 -0.55 8.43 8.00 1l0sA1 GLY 61 HA2 -0.02 0.18 0.81 -0.51 4.01 4.48 1l0sA1 GLY 61 HA3 -0.02 -0.04 0.38 -0.51 4.01 3.82 1l0sA1 CYS 62 H -0.05 0.12 -0.25 -0.55 8.50 7.77 1l0sA1 CYS 62 HA -0.05 0.28 0.48 -0.75 4.58 4.54 1l0sA1 CYS 62 HB2 -0.13 0.22 0.05 -0.04 2.97 3.07 1l0sA1 CYS 62 HB3 -0.10 0.11 0.03 -0.04 2.97 2.97 1l0sA1 LYS 63 H -0.01 0.57 0.29 -0.55 8.42 8.71 1l0sA1 LYS 63 HA -0.02 0.19 1.01 -0.75 4.32 4.75 1l0sA1 LYS 63 HB2 0.01 -0.06 0.15 -0.04 1.87 1.92 1l0sA1 LYS 63 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 1l0sA1 LYS 63 HG2 -0.00 -0.01 -0.15 -0.04 1.46 1.26 1l0sA1 LYS 63 HG3 -0.01 0.17 -0.39 -0.04 1.46 1.19 1l0sA1 LYS 63 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1l0sA1 LYS 63 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1l0sA1 LYS 63 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1l0sA1 LYS 63 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.86 1l0sA1 ILE 64 H -0.01 0.82 0.39 -0.55 8.25 8.90 1l0sA1 ILE 64 HA 0.05 0.34 1.15 -0.75 4.18 4.95 1l0sA1 ILE 64 HB -0.02 -0.08 0.01 -0.04 1.89 1.76 1l0sA1 ILE 64 HG12 0.18 0.08 -0.12 -0.04 1.49 1.59 1l0sA1 ILE 64 HG13 0.06 -0.06 -0.44 -0.04 1.21 0.73 1l0sA1 ILE 64 HG23 0.04 -0.01 -0.30 -0.04 0.93 0.62 1l0sA1 ILE 64 HD13 0.32 -0.01 -0.22 -0.04 0.88 0.93 1l0sA1 SER 65 H 0.02 0.59 0.26 -0.55 8.46 8.78 1l0sA1 SER 65 HA 0.02 0.15 1.05 -0.75 4.49 4.96 1l0sA1 SER 65 HB2 0.01 -0.02 -0.10 -0.04 3.95 3.80 1l0sA1 SER 65 HB3 0.01 -0.00 0.17 -0.04 3.93 4.06 1l0sA1 THR 66 H 0.02 0.66 0.23 -0.55 8.28 8.64 1l0sA1 THR 66 HA 0.02 0.59 0.56 -0.75 4.39 4.80 1l0sA1 THR 66 HB 0.01 -0.02 0.17 -0.04 4.32 4.43 1l0sA1 THR 66 HG23 0.01 0.08 -0.16 -0.04 1.22 1.11 1l0sA1 CYS 67 H 0.02 0.15 0.04 -0.55 8.50 8.16 1l0sA1 CYS 67 HA -0.00 0.20 0.82 -0.75 4.58 4.84 1l0sA1 CYS 67 HB2 0.01 -0.09 -0.21 -0.04 2.97 2.64 1l0sA1 CYS 67 HB3 -0.03 0.01 -0.07 -0.04 2.97 2.84 1l0sA1 ILE 68 H -0.02 0.29 0.16 -0.55 8.25 8.13 1l0sA1 ILE 68 HA 0.02 0.17 1.03 -0.75 4.18 4.65 1l0sA1 ILE 68 HB -0.01 -0.03 0.15 -0.04 1.89 1.96 1l0sA1 ILE 68 HG12 0.01 0.05 -0.07 -0.04 1.49 1.44 1l0sA1 ILE 68 HG13 0.00 -0.02 -0.24 -0.04 1.21 0.91 1l0sA1 ILE 68 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 1l0sA1 ILE 68 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 1l0sA1 ILE 69 H 0.03 0.93 0.34 -0.55 8.25 9.01 1l0sA1 ILE 69 HA -0.06 0.24 0.93 -0.75 4.18 4.53 1l0sA1 ILE 69 HB 0.11 -0.09 0.08 -0.04 1.89 1.94 1l0sA1 ILE 69 HG12 0.03 -0.02 -0.36 -0.04 1.49 1.11 1l0sA1 ILE 69 HG13 0.13 -0.01 -0.23 -0.04 1.21 1.07 1l0sA1 ILE 69 HG23 0.02 -0.01 -0.39 -0.04 0.93 0.51 1l0sA1 ILE 69 HD13 -0.24 0.06 -0.26 -0.04 0.88 0.40 1l0sA1 THR 70 H -0.03 0.69 0.13 -0.55 8.28 8.52 1l0sA1 THR 70 HA 0.02 0.25 1.07 -0.75 4.39 4.98 1l0sA1 THR 70 HB -0.01 0.04 0.06 -0.04 4.32 4.38 1l0sA1 THR 70 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 1l0sA1 GLY 71 H 0.02 0.68 0.19 -0.55 8.43 8.77 1l0sA1 GLY 71 HA2 0.02 0.22 0.51 -0.51 4.01 4.25 1l0sA1 GLY 71 HA3 0.01 0.01 0.45 -0.51 4.01 3.97 1l0sA1 GLY 72 H 0.05 0.05 -0.46 -0.55 8.43 7.52 1l0sA1 GLY 72 HA2 0.14 -0.03 0.17 -0.51 4.01 3.78 1l0sA1 GLY 72 HA3 0.07 0.04 0.16 -0.51 4.01 3.77 1l0sA1 VAL 73 H -0.02 0.62 -0.45 -0.55 8.24 7.84 1l0sA1 VAL 73 HA -0.11 0.25 0.98 -0.75 4.13 4.49 1l0sA1 VAL 73 HB -0.02 -0.02 -0.03 -0.04 2.12 2.00 1l0sA1 VAL 73 HG13 -0.02 0.04 0.07 -0.04 0.97 1.01 1l0sA1 VAL 73 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 1l0sA1 PRO 74 HA -0.16 0.13 0.69 -0.51 4.44 4.58 1l0sA1 PRO 74 HB2 -0.20 0.08 -0.05 -0.04 2.28 2.07 1l0sA1 PRO 74 HB3 -0.50 -0.04 -0.01 -0.04 2.02 1.43 1l0sA1 PRO 74 HG2 -0.17 0.02 0.12 -0.04 2.03 1.97 1l0sA1 PRO 74 HG3 -0.35 0.02 0.04 -0.04 2.03 1.70 1l0sA1 PRO 74 HD2 -0.18 0.09 0.26 -0.04 3.68 3.80 1l0sA1 PRO 74 HD3 -0.53 0.20 0.12 -0.04 3.65 3.40 1l0sA1 ALA 75 H -0.06 0.51 0.35 -0.55 8.40 8.65 1l0sA1 ALA 75 HA -0.04 0.09 0.46 -0.75 4.34 4.10 1l0sA1 ALA 75 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.43 1l0sA1 PRO 76 HA -0.03 0.05 0.48 -0.51 4.44 4.43 1l0sA1 PRO 76 HB2 -0.01 -0.03 0.14 -0.04 2.28 2.34 1l0sA1 PRO 76 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1l0sA1 PRO 76 HG2 -0.02 -0.00 0.11 -0.04 2.03 2.08 1l0sA1 PRO 76 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 1l0sA1 PRO 76 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 1l0sA1 PRO 76 HD3 -0.03 0.18 0.25 -0.04 3.65 4.01 1l0sA1 SER 77 H -0.02 0.28 0.24 -0.55 8.46 8.41 1l0sA1 SER 77 HA -0.01 0.06 0.70 -0.75 4.49 4.48 1l0sA1 SER 77 HB2 -0.01 0.12 -0.10 -0.04 3.95 3.91 1l0sA1 SER 77 HB3 -0.01 0.10 0.11 -0.04 3.93 4.09 1l0sA1 ALA 78 H -0.01 0.17 0.16 -0.55 8.40 8.18 1l0sA1 ALA 78 HA -0.00 0.12 0.45 -0.75 4.34 4.15 1l0sA1 ALA 78 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1l0sA1 ALA 79 H -0.00 -0.03 -0.30 -0.55 8.40 7.52 1l0sA1 ALA 79 HA -0.00 0.15 0.72 -0.75 4.34 4.46 1l0sA1 ALA 79 HB3 0.00 -0.01 0.07 -0.04 1.41 1.42 1l0sA1 CYS 80 H -0.00 0.14 -0.27 -0.55 8.50 7.81 1l0sA1 CYS 80 HA 0.00 0.49 0.75 -0.75 4.58 5.06 1l0sA1 CYS 80 HB2 -0.01 -0.05 0.24 -0.04 2.97 3.10 1l0sA1 CYS 80 HB3 -0.01 0.04 0.29 -0.04 2.97 3.25 1l0sA1 LYS 81 H 0.01 0.66 0.30 -0.55 8.42 8.84 1l0sA1 LYS 81 HA 0.01 0.15 0.96 -0.75 4.32 4.69 1l0sA1 LYS 81 HB2 0.01 -0.02 0.16 -0.04 1.87 1.99 1l0sA1 LYS 81 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 1l0sA1 LYS 81 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.31 1l0sA1 LYS 81 HG3 0.01 0.02 -0.08 -0.04 1.46 1.36 1l0sA1 LYS 81 HD2 0.00 -0.13 -0.96 -0.04 1.69 0.56 1l0sA1 LYS 81 HD3 0.00 0.05 -0.07 -0.04 1.68 1.63 1l0sA1 LYS 81 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1l0sA1 LYS 81 HE3 0.00 -0.11 -0.04 -0.04 2.99 2.81 1l0sA1 ILE 82 H 0.03 0.24 0.18 -0.55 8.25 8.15 1l0sA1 ILE 82 HA 0.07 0.34 1.13 -0.75 4.18 4.97 1l0sA1 ILE 82 HB 0.07 -0.00 0.04 -0.04 1.89 1.97 1l0sA1 ILE 82 HG12 0.10 0.01 -0.19 -0.04 1.49 1.37 1l0sA1 ILE 82 HG13 0.02 -0.02 -0.47 -0.04 1.21 0.70 1l0sA1 ILE 82 HG23 0.29 -0.02 -0.13 -0.04 0.93 1.03 1l0sA1 ILE 82 HD13 -0.09 -0.00 -0.12 -0.04 0.88 0.63 1l0sA1 SER 83 H 0.05 0.49 0.26 -0.55 8.46 8.72 1l0sA1 SER 83 HA 0.03 0.06 0.81 -0.75 4.49 4.64 1l0sA1 SER 83 HB2 0.02 0.05 -0.19 -0.04 3.95 3.79 1l0sA1 SER 83 HB3 0.01 0.02 0.08 -0.04 3.93 4.01 1l0sA1 GLY 84 H 0.02 0.14 0.15 -0.55 8.43 8.20 1l0sA1 GLY 84 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 1l0sA1 GLY 84 HA3 -0.01 0.12 0.34 -0.51 4.01 3.96 1l0sA1 CYS 85 H 0.01 0.06 -0.09 -0.55 8.50 7.93 1l0sA1 CYS 85 HA -0.19 0.42 1.10 -0.75 4.58 5.15 1l0sA1 CYS 85 HB2 -0.00 -0.06 -0.11 -0.04 2.97 2.76 1l0sA1 CYS 85 HB3 -0.89 -0.00 -0.10 -0.04 2.97 1.94 1l0sA1 THR 86 H -0.38 0.55 0.33 -0.55 8.28 8.23 1l0sA1 THR 86 HA -0.05 0.12 0.90 -0.75 4.39 4.60 1l0sA1 THR 86 HB -0.04 0.02 0.03 -0.04 4.32 4.29 1l0sA1 THR 86 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.01 1l0sA1 PHE 87 H 0.22 0.17 0.18 -0.55 8.34 8.36 1l0sA1 PHE 87 HA 0.03 0.35 1.23 -0.75 4.62 5.48 1l0sA1 PHE 87 HB2 0.02 0.09 0.11 -0.04 3.15 3.33 1l0sA1 PHE 87 HB3 0.03 -0.06 0.15 -0.04 3.06 3.14 1l0sA1 PHE 87 HD2 0.03 0.00 -0.11 -0.04 7.28 7.16 1l0sA1 PHE 87 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.15 1l0sA1 PHE 87 HZ -0.00 -0.01 -0.17 -0.04 7.32 7.10 1l0sA1 SER 88 H 0.18 0.44 0.42 -0.55 8.46 8.96 1l0sA1 SER 88 HA 0.08 0.09 0.61 -0.75 4.49 4.52 1l0sA1 SER 88 HB2 0.05 0.10 -0.15 -0.04 3.95 3.91 1l0sA1 SER 88 HB3 0.05 -0.03 -0.09 -0.04 3.93 3.81 1l0sA1 ALA 89 H 0.04 0.13 0.14 -0.55 8.40 8.17 1l0sA1 ALA 89 HA 0.04 0.04 0.37 -0.75 4.34 4.04 1l0sA1 ALA 89 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1l0sA1 ASN 90 H 0.02 0.58 0.11 -0.55 8.53 8.69 1l0sA1 ASN 90 HA 0.01 0.24 0.64 -0.75 4.76 4.89 1l0sA1 ASN 90 HB2 0.01 -0.09 -0.68 -0.04 2.88 2.08 1l0sA1 ASN 90 HB3 -0.00 0.01 -0.36 -0.04 2.79 2.40 1l0sA1 ASN 90 HD21 -0.04 -0.04 -0.21 -0.04 7.03 6.70 1l0sA1 ASN 90 HD22 -0.03 0.54 -0.03 -0.04 7.74 8.18