============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 11 0.840 -7.329 0.226 -5.672 -99.200 -91.000 PHE 20 1.000 -2.126 -0.410 0.298 -99.200 -91.000 HIS 29 0.900 2.434 1.305 0.607 -99.200 -91.000 HIS 33 0.900 7.154 1.380 -0.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yteA8 GLY 1 HA2 -0.00 -0.08 0.18 -0.51 4.01 3.60 2yteA8 GLY 1 HA3 -0.00 0.00 0.09 -0.51 4.01 3.59 2yteA8 SER 2 H -0.00 0.10 0.06 -0.55 8.46 8.07 2yteA8 SER 2 HA -0.00 0.08 0.69 -0.75 4.49 4.50 2yteA8 SER 2 HB2 -0.00 0.01 0.13 -0.04 3.95 4.04 2yteA8 SER 2 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.82 2yteA8 SER 3 H -0.00 0.13 0.18 -0.55 8.46 8.22 2yteA8 SER 3 HA -0.00 0.15 0.66 -0.75 4.49 4.54 2yteA8 SER 3 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 2yteA8 SER 3 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.00 2yteA8 GLY 4 H -0.00 0.02 0.06 -0.55 8.43 7.96 2yteA8 GLY 4 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.76 2yteA8 GLY 4 HA3 -0.01 0.24 0.82 -0.51 4.01 4.56 2yteA8 SER 5 H -0.01 0.09 0.12 -0.55 8.46 8.11 2yteA8 SER 5 HA -0.01 0.17 0.46 -0.75 4.49 4.36 2yteA8 SER 5 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2yteA8 SER 5 HB3 -0.01 -0.10 0.13 -0.04 3.93 3.91 2yteA8 SER 6 H -0.01 0.01 -0.02 -0.55 8.46 7.90 2yteA8 SER 6 HA -0.01 -0.03 0.26 -0.75 4.49 3.95 2yteA8 SER 6 HB2 -0.02 0.25 -0.19 -0.04 3.95 3.95 2yteA8 SER 6 HB3 -0.02 -0.03 0.15 -0.04 3.93 3.98 2yteA8 GLY 7 H -0.01 0.00 -0.40 -0.55 8.43 7.47 2yteA8 GLY 7 HA2 -0.03 0.11 0.63 -0.51 4.01 4.22 2yteA8 GLY 7 HA3 -0.02 0.14 0.23 -0.51 4.01 3.84 2yteA8 GLU 8 H -0.01 0.19 -0.09 -0.55 8.60 8.14 2yteA8 GLU 8 HA 0.00 0.22 0.72 -0.75 4.29 4.47 2yteA8 GLU 8 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 2yteA8 GLU 8 HB3 0.00 0.03 0.17 -0.04 1.99 2.16 2yteA8 GLU 8 HG2 -0.00 -0.13 -0.13 -0.04 2.34 2.04 2yteA8 GLU 8 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 2yteA8 LYS 9 H 0.01 0.26 -0.61 -0.55 8.42 7.53 2yteA8 LYS 9 HA 0.06 0.23 0.91 -0.75 4.32 4.76 2yteA8 LYS 9 HB2 0.05 -0.02 -0.10 -0.04 1.87 1.76 2yteA8 LYS 9 HB3 0.18 0.14 -0.01 -0.04 1.79 2.06 2yteA8 LYS 9 HG2 0.08 -0.11 -0.53 -0.04 1.46 0.85 2yteA8 LYS 9 HG3 0.07 0.12 -0.16 -0.04 1.46 1.45 2yteA8 LYS 9 HD2 0.01 0.05 -0.24 -0.04 1.69 1.47 2yteA8 LYS 9 HD3 0.01 -0.21 -0.36 -0.04 1.68 1.08 2yteA8 LYS 9 HE2 -0.04 -0.03 -0.38 -0.04 2.99 2.49 2yteA8 LYS 9 HE3 -0.02 -0.05 -0.21 -0.04 2.99 2.66 2yteA8 PRO 10 HA -0.06 0.11 0.38 -0.51 4.44 4.36 2yteA8 PRO 10 HB2 -0.35 0.01 -0.02 -0.04 2.28 1.88 2yteA8 PRO 10 HB3 -0.12 0.04 0.08 -0.04 2.02 1.98 2yteA8 PRO 10 HG2 -0.35 -0.00 0.03 -0.04 2.03 1.67 2yteA8 PRO 10 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 2yteA8 PRO 10 HD2 0.17 0.11 0.24 -0.04 3.68 4.16 2yteA8 PRO 10 HD3 0.03 0.19 0.17 -0.04 3.65 4.00 2yteA8 TYR 11 H 0.19 0.13 -0.21 -0.55 8.29 7.86 2yteA8 TYR 11 HA 0.06 0.10 0.69 -0.75 4.56 4.66 2yteA8 TYR 11 HB2 0.16 0.11 0.29 -0.04 3.06 3.57 2yteA8 TYR 11 HB3 0.13 -0.04 0.04 -0.04 2.98 3.07 2yteA8 TYR 11 HD2 0.04 0.09 0.03 -0.04 7.15 7.27 2yteA8 TYR 11 HE2 0.02 0.03 -0.11 -0.04 6.85 6.74 2yteA8 SER 12 H 0.12 0.23 0.23 -0.55 8.46 8.50 2yteA8 SER 12 HA 0.10 0.38 1.01 -0.75 4.49 5.24 2yteA8 SER 12 HB2 0.04 0.02 -0.01 -0.04 3.95 3.96 2yteA8 SER 12 HB3 0.04 0.10 -0.18 -0.04 3.93 3.84 2yteA8 CYS 13 H 0.09 0.53 0.24 -0.55 8.50 8.81 2yteA8 CYS 13 HA 0.14 0.20 0.92 -0.75 4.58 5.08 2yteA8 CYS 13 HB2 0.19 0.10 0.00 -0.04 2.97 3.23 2yteA8 CYS 13 HB3 0.16 -0.27 0.24 -0.04 2.97 3.05 2yteA8 ALA 14 H 0.08 0.25 0.13 -0.55 8.40 8.32 2yteA8 ALA 14 HA 0.04 0.18 0.55 -0.75 4.34 4.35 2yteA8 ALA 14 HB3 0.03 0.03 0.15 -0.04 1.41 1.57 2yteA8 GLU 15 H 0.08 -0.11 -0.86 -0.55 8.60 7.17 2yteA8 GLU 15 HA -0.05 0.28 0.90 -0.75 4.29 4.67 2yteA8 GLU 15 HB2 -0.03 -0.14 0.02 -0.04 2.09 1.89 2yteA8 GLU 15 HB3 -0.50 0.09 -0.06 -0.04 1.99 1.48 2yteA8 GLU 15 HG2 -0.04 0.02 -0.34 -0.04 2.34 1.93 2yteA8 GLU 15 HG3 -0.14 0.01 -0.07 -0.04 2.34 2.11 2yteA8 CYS 16 H 0.19 -0.06 0.09 -0.55 8.50 8.17 2yteA8 CYS 16 HA 0.08 0.28 0.83 -0.75 4.58 5.02 2yteA8 CYS 16 HB2 0.18 0.08 0.07 -0.04 2.97 3.26 2yteA8 CYS 16 HB3 0.39 0.03 -0.02 -0.04 2.97 3.34 2yteA8 LYS 17 H 0.08 -0.05 0.03 -0.55 8.42 7.92 2yteA8 LYS 17 HA 0.03 0.16 0.42 -0.75 4.32 4.18 2yteA8 LYS 17 HB2 0.02 0.23 0.22 -0.04 1.87 2.30 2yteA8 LYS 17 HB3 0.01 -0.02 0.17 -0.04 1.79 1.91 2yteA8 LYS 17 HG2 0.03 -0.08 -0.58 -0.04 1.46 0.79 2yteA8 LYS 17 HG3 0.01 0.02 -0.14 -0.04 1.46 1.31 2yteA8 LYS 17 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 2yteA8 LYS 17 HD3 0.01 0.01 -0.13 -0.04 1.68 1.53 2yteA8 LYS 17 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2yteA8 LYS 17 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2yteA8 GLU 18 H 0.04 -0.11 0.12 -0.55 8.60 8.10 2yteA8 GLU 18 HA -0.12 0.33 0.89 -0.75 4.29 4.64 2yteA8 GLU 18 HB2 -0.10 -0.14 -0.01 -0.04 2.09 1.80 2yteA8 GLU 18 HB3 -0.55 0.02 0.02 -0.04 1.99 1.44 2yteA8 GLU 18 HG2 -0.03 -0.03 -0.06 -0.04 2.34 2.18 2yteA8 GLU 18 HG3 -0.16 0.04 0.03 -0.04 2.34 2.21 2yteA8 THR 19 H -0.42 0.24 0.19 -0.55 8.28 7.75 2yteA8 THR 19 HA -0.06 0.38 0.99 -0.75 4.39 4.95 2yteA8 THR 19 HB -0.04 -0.05 -0.01 -0.04 4.32 4.18 2yteA8 THR 19 HG23 -0.03 0.08 -0.21 -0.04 1.22 1.01 2yteA8 PHE 20 H 0.20 0.54 0.21 -0.55 8.34 8.73 2yteA8 PHE 20 HA -0.04 0.20 0.93 -0.75 4.62 4.96 2yteA8 PHE 20 HB2 -0.11 0.08 0.09 -0.04 3.15 3.17 2yteA8 PHE 20 HB3 -0.14 -0.11 0.02 -0.04 3.06 2.79 2yteA8 PHE 20 HD2 -0.06 -0.01 -0.21 -0.04 7.28 6.96 2yteA8 PHE 20 HE2 -0.24 -0.00 -0.16 -0.04 7.38 6.93 2yteA8 PHE 20 HZ -0.80 0.02 -0.10 -0.04 7.32 6.40 2yteA8 SER 21 H 0.07 0.21 0.12 -0.55 8.46 8.31 2yteA8 SER 21 HA 0.12 0.15 0.58 -0.75 4.49 4.59 2yteA8 SER 21 HB2 0.03 0.03 0.10 -0.04 3.95 4.06 2yteA8 SER 21 HB3 0.02 -0.01 0.09 -0.04 3.93 4.00 2yteA8 ASP 22 H -0.16 0.13 -0.76 -0.55 8.40 7.07 2yteA8 ASP 22 HA -0.32 0.19 0.45 -0.75 4.63 4.19 2yteA8 ASP 22 HB2 -0.08 0.17 -0.37 -0.04 2.71 2.39 2yteA8 ASP 22 HB3 -0.17 -0.19 -0.10 -0.04 2.70 2.21 2yteA8 ASN 23 H -0.33 0.19 0.17 -0.55 8.53 8.02 2yteA8 ASN 23 HA -0.53 0.21 0.80 -0.75 4.76 4.49 2yteA8 ASN 23 HB2 0.07 0.08 0.08 -0.04 2.88 3.06 2yteA8 ASN 23 HB3 0.05 0.07 0.10 -0.04 2.79 2.97 2yteA8 ASN 23 HD21 0.01 0.02 -0.08 -0.04 7.03 6.93 2yteA8 ASN 23 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.68 2yteA8 ASN 24 H -0.15 0.12 0.12 -0.55 8.53 8.08 2yteA8 ASN 24 HA -0.09 0.11 0.35 -0.75 4.76 4.38 2yteA8 ASN 24 HB2 -0.08 -0.04 0.08 -0.04 2.88 2.79 2yteA8 ASN 24 HB3 -0.06 0.10 -0.02 -0.04 2.79 2.77 2yteA8 ASN 24 HD21 -0.04 0.00 0.04 -0.04 7.03 6.99 2yteA8 ASN 24 HD22 -0.03 0.06 0.04 -0.04 7.74 7.77 2yteA8 ARG 25 H -0.19 -0.02 -0.60 -0.55 8.46 7.09 2yteA8 ARG 25 HA -0.13 0.16 0.40 -0.75 4.34 4.02 2yteA8 ARG 25 HB2 -0.10 -0.07 -0.10 -0.04 1.90 1.60 2yteA8 ARG 25 HB3 0.05 0.08 -0.08 -0.04 1.80 1.81 2yteA8 ARG 25 HG2 0.08 0.06 -0.03 -0.04 1.67 1.73 2yteA8 ARG 25 HG3 -0.01 0.07 -0.06 -0.04 1.67 1.62 2yteA8 ARG 25 HD2 -0.09 -0.20 -0.12 -0.04 3.22 2.77 2yteA8 ARG 25 HD3 -0.02 0.01 -0.11 -0.04 3.22 3.07 2yteA8 LEU 26 H -0.44 0.12 -0.31 -0.55 8.37 7.19 2yteA8 LEU 26 HA -1.17 0.07 0.45 -0.75 4.35 2.95 2yteA8 LEU 26 HB2 -0.35 0.03 0.09 -0.04 1.64 1.38 2yteA8 LEU 26 HB3 -0.20 0.03 0.24 -0.04 1.64 1.68 2yteA8 LEU 26 HG -0.06 -0.02 -0.24 -0.04 1.64 1.27 2yteA8 LEU 26 HD13 0.06 0.01 -0.18 -0.04 0.93 0.78 2yteA8 LEU 26 HD23 0.16 0.01 -0.01 -0.04 0.89 1.00 2yteA8 VAL 27 H -0.16 0.66 0.08 -0.55 8.24 8.26 2yteA8 VAL 27 HA -0.04 0.03 0.31 -0.75 4.13 3.68 2yteA8 VAL 27 HB -0.04 -0.03 0.04 -0.04 2.12 2.05 2yteA8 VAL 27 HG13 -0.08 0.03 -0.01 -0.04 0.97 0.87 2yteA8 VAL 27 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 2yteA8 GLN 28 H -0.12 0.30 -0.43 -0.55 8.47 7.68 2yteA8 GLN 28 HA -0.06 0.06 0.40 -0.75 4.36 4.01 2yteA8 GLN 28 HB2 -0.09 0.12 0.12 -0.04 2.15 2.26 2yteA8 GLN 28 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.89 2yteA8 GLN 28 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.28 2yteA8 GLN 28 HG3 -0.05 -0.03 0.02 -0.04 2.39 2.30 2yteA8 GLN 28 HE21 -0.03 0.01 0.00 -0.04 6.97 6.92 2yteA8 GLN 28 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 2yteA8 HIS 29 H -0.12 0.26 -0.37 -0.55 8.41 7.63 2yteA8 HIS 29 HA -0.12 0.04 0.48 -0.75 4.63 4.28 2yteA8 HIS 29 HB2 -0.17 0.01 0.12 -0.04 3.26 3.18 2yteA8 HIS 29 HB3 -0.49 0.06 0.32 -0.04 3.20 3.04 2yteA8 HIS 29 HD2 0.02 -0.02 -0.13 -0.04 6.97 6.80 2yteA8 HIS 29 HE1 0.03 0.03 -0.08 -0.04 7.75 7.69 2yteA8 GLN 30 H 0.08 0.70 0.07 -0.55 8.47 8.77 2yteA8 GLN 30 HA 0.14 -0.07 0.29 -0.75 4.36 3.97 2yteA8 GLN 30 HB2 0.02 0.15 0.03 -0.04 2.15 2.31 2yteA8 GLN 30 HB3 0.08 -0.02 0.00 -0.04 2.02 2.04 2yteA8 GLN 30 HG2 0.21 -0.10 0.02 -0.04 2.40 2.49 2yteA8 GLN 30 HG3 0.07 0.14 -0.09 -0.04 2.39 2.46 2yteA8 GLN 30 HE21 0.09 -0.04 -0.05 -0.04 6.97 6.94 2yteA8 GLN 30 HE22 0.07 0.02 -0.02 -0.04 7.69 7.71 2yteA8 LYS 31 H -0.07 0.23 -0.86 -0.55 8.42 7.18 2yteA8 LYS 31 HA -0.02 -0.02 0.42 -0.75 4.32 3.95 2yteA8 LYS 31 HB2 -0.06 0.26 0.14 -0.04 1.87 2.17 2yteA8 LYS 31 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 2yteA8 LYS 31 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 2yteA8 LYS 31 HG3 -0.03 0.20 0.07 -0.04 1.46 1.66 2yteA8 LYS 31 HD2 -0.03 -0.07 -0.08 -0.04 1.69 1.47 2yteA8 LYS 31 HD3 -0.04 0.04 0.07 -0.04 1.68 1.71 2yteA8 LYS 31 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 2yteA8 LYS 31 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 2yteA8 MET 32 H -0.17 0.41 0.07 -0.55 8.47 8.23 2yteA8 MET 32 HA -0.10 0.02 0.34 -0.75 4.52 4.03 2yteA8 MET 32 HB2 -0.40 0.14 0.19 -0.04 2.15 2.03 2yteA8 MET 32 HB3 -0.23 -0.07 -0.03 -0.04 2.03 1.67 2yteA8 MET 32 HG2 -0.11 0.09 0.13 -0.04 2.63 2.70 2yteA8 MET 32 HG3 -0.10 -0.08 0.04 -0.04 2.56 2.38 2yteA8 MET 32 HE3 -0.03 -0.02 0.00 -0.04 2.10 2.01 2yteA8 HIS 33 H -0.24 0.25 -0.62 -0.55 8.41 7.26 2yteA8 HIS 33 HA -0.07 -0.02 0.35 -0.75 4.63 4.14 2yteA8 HIS 33 HB2 -0.07 0.33 0.11 -0.04 3.26 3.59 2yteA8 HIS 33 HB3 -0.03 -0.07 -0.03 -0.04 3.20 3.03 2yteA8 HIS 33 HD2 0.08 -0.05 -0.04 -0.04 6.97 6.92 2yteA8 HIS 33 HE1 0.07 0.02 -0.09 -0.04 7.75 7.71 2yteA8 THR 34 H 0.02 0.45 -0.16 -0.55 8.28 8.04 2yteA8 THR 34 HA 0.02 -0.06 0.67 -0.75 4.39 4.27 2yteA8 THR 34 HB 0.01 -0.10 -0.04 -0.04 4.32 4.15 2yteA8 THR 34 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.18 2yteA8 VAL 35 H 0.01 0.06 0.19 -0.55 8.24 7.95 2yteA8 VAL 35 HA -0.00 0.25 0.63 -0.75 4.13 4.25 2yteA8 VAL 35 HB 0.00 -0.12 0.20 -0.04 2.12 2.17 2yteA8 VAL 35 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2yteA8 VAL 35 HG23 0.01 0.06 0.02 -0.04 0.95 0.99 2yteA8 LYS 36 H 0.00 0.07 0.11 -0.55 8.42 8.04 2yteA8 LYS 36 HA 0.00 0.00 0.30 -0.75 4.32 3.86 2yteA8 LYS 36 HB2 -0.00 0.00 0.12 -0.04 1.87 1.95 2yteA8 LYS 36 HB3 0.00 -0.05 -0.06 -0.04 1.79 1.64 2yteA8 LYS 36 HG2 -0.00 0.03 -0.85 -0.04 1.46 0.60 2yteA8 LYS 36 HG3 -0.00 0.13 -0.03 -0.04 1.46 1.52 2yteA8 LYS 36 HD2 -0.00 -0.06 -0.08 -0.04 1.69 1.50 2yteA8 LYS 36 HD3 -0.00 0.03 -0.11 -0.04 1.68 1.56 2yteA8 LYS 36 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 2yteA8 LYS 36 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2yteA8 SER 37 H 0.00 -0.05 -0.37 -0.55 8.46 7.49 2yteA8 SER 37 HA -0.00 0.19 0.44 -0.75 4.49 4.37 2yteA8 SER 37 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 2yteA8 SER 37 HB3 -0.00 0.03 0.02 -0.04 3.93 3.93 2yteA8 GLY 38 H -0.00 -0.04 -0.16 -0.55 8.43 7.68 2yteA8 GLY 38 HA2 -0.00 0.08 0.24 -0.51 4.01 3.82 2yteA8 GLY 38 HA3 -0.00 0.20 0.65 -0.51 4.01 4.34 2yteA8 PRO 39 HA 0.00 0.14 0.37 -0.51 4.44 4.44 2yteA8 PRO 39 HB2 0.00 0.02 0.03 -0.04 2.28 2.28 2yteA8 PRO 39 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 2yteA8 PRO 39 HG2 0.00 -0.00 -0.08 -0.04 2.03 1.91 2yteA8 PRO 39 HG3 -0.00 0.05 0.01 -0.04 2.03 2.06 2yteA8 PRO 39 HD2 -0.00 0.09 -0.07 -0.04 3.68 3.66 2yteA8 PRO 39 HD3 -0.00 0.17 0.10 -0.04 3.65 3.87 2yteA8 SER 40 H 0.00 -0.16 -0.89 -0.55 8.46 6.86 2yteA8 SER 40 HA 0.00 -0.04 0.28 -0.75 4.49 3.97 2yteA8 SER 40 HB2 0.00 -0.20 0.03 -0.04 3.95 3.74 2yteA8 SER 40 HB3 0.00 0.10 -0.07 -0.04 3.93 3.93 2yteA8 SER 41 H 0.00 0.03 0.16 -0.55 8.46 8.11 2yteA8 SER 41 HA 0.00 0.17 0.51 -0.75 4.49 4.41 2yteA8 SER 41 HB2 0.00 0.01 0.04 -0.04 3.95 3.97 2yteA8 SER 41 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 2yteA8 GLY 42 H 0.00 0.06 -0.10 -0.55 8.43 7.84 2yteA8 GLY 42 HA2 0.00 0.16 0.15 -0.51 4.01 3.81 2yteA8 GLY 42 HA3 0.00 0.12 0.20 -0.51 4.01 3.81