============================================================================= 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 -7.362 0.341 -5.845 -99.200 -91.000 PHE 20 1.000 -2.012 -0.630 0.156 -99.200 -91.000 HIS 29 0.900 2.381 1.309 0.522 -99.200 -91.000 HIS 33 0.900 7.325 1.491 -0.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yteA10 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.62 2yteA10 GLY 1 HA3 0.00 -0.07 0.18 -0.51 4.01 3.61 2yteA10 SER 2 H 0.00 0.15 0.01 -0.55 8.46 8.07 2yteA10 SER 2 HA 0.00 0.13 0.91 -0.75 4.49 4.78 2yteA10 SER 2 HB2 -0.00 0.10 -0.00 -0.04 3.95 4.00 2yteA10 SER 2 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 2yteA10 SER 3 H 0.00 0.12 0.01 -0.55 8.46 8.05 2yteA10 SER 3 HA 0.00 0.19 0.83 -0.75 4.49 4.76 2yteA10 SER 3 HB2 0.01 -0.10 0.09 -0.04 3.95 3.91 2yteA10 SER 3 HB3 0.01 0.00 -0.04 -0.04 3.93 3.86 2yteA10 GLY 4 H 0.01 -0.01 0.08 -0.55 8.43 7.96 2yteA10 GLY 4 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 2yteA10 GLY 4 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 2yteA10 SER 5 H -0.01 0.06 0.18 -0.55 8.46 8.15 2yteA10 SER 5 HA -0.00 0.20 0.63 -0.75 4.49 4.56 2yteA10 SER 5 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2yteA10 SER 5 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 2yteA10 SER 6 H -0.01 0.08 0.16 -0.55 8.46 8.14 2yteA10 SER 6 HA -0.01 0.26 0.83 -0.75 4.49 4.81 2yteA10 SER 6 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 2yteA10 SER 6 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 2yteA10 GLY 7 H -0.01 0.13 0.01 -0.55 8.43 8.01 2yteA10 GLY 7 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.75 2yteA10 GLY 7 HA3 -0.02 0.22 0.80 -0.51 4.01 4.51 2yteA10 GLU 8 H -0.01 0.13 0.01 -0.55 8.60 8.18 2yteA10 GLU 8 HA -0.01 0.28 0.85 -0.75 4.29 4.66 2yteA10 GLU 8 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 2yteA10 GLU 8 HB3 -0.01 0.03 0.18 -0.04 1.99 2.15 2yteA10 GLU 8 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 2yteA10 GLU 8 HG3 -0.01 0.09 -0.02 -0.04 2.34 2.36 2yteA10 LYS 9 H -0.00 0.22 -0.17 -0.55 8.42 7.91 2yteA10 LYS 9 HA 0.01 0.26 0.96 -0.75 4.32 4.80 2yteA10 LYS 9 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 2yteA10 LYS 9 HB3 0.10 0.10 0.05 -0.04 1.79 2.01 2yteA10 LYS 9 HG2 0.06 -0.09 -0.42 -0.04 1.46 0.97 2yteA10 LYS 9 HG3 0.04 0.11 -0.04 -0.04 1.46 1.53 2yteA10 LYS 9 HD2 -0.00 -0.24 -0.38 -0.04 1.69 1.02 2yteA10 LYS 9 HD3 -0.02 -0.01 -0.16 -0.04 1.68 1.45 2yteA10 LYS 9 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 2yteA10 LYS 9 HE3 0.01 0.10 -0.09 -0.04 2.99 2.97 2yteA10 PRO 10 HA -0.16 0.10 0.37 -0.51 4.44 4.24 2yteA10 PRO 10 HB2 -0.64 -0.00 0.06 -0.04 2.28 1.66 2yteA10 PRO 10 HB3 -0.21 0.02 0.11 -0.04 2.02 1.90 2yteA10 PRO 10 HG2 -0.38 0.06 0.00 -0.04 2.03 1.67 2yteA10 PRO 10 HG3 -0.11 0.03 0.10 -0.04 2.03 2.00 2yteA10 PRO 10 HD2 0.05 0.14 0.28 -0.04 3.68 4.11 2yteA10 PRO 10 HD3 -0.04 0.17 0.20 -0.04 3.65 3.94 2yteA10 TYR 11 H 0.05 0.07 -0.66 -0.55 8.29 7.20 2yteA10 TYR 11 HA 0.07 0.17 0.93 -0.75 4.56 4.97 2yteA10 TYR 11 HB2 0.17 0.11 0.09 -0.04 3.06 3.39 2yteA10 TYR 11 HB3 0.12 -0.04 -0.04 -0.04 2.98 2.99 2yteA10 TYR 11 HD2 0.05 0.16 -0.21 -0.04 7.15 7.12 2yteA10 TYR 11 HE2 0.02 0.08 -0.06 -0.04 6.85 6.84 2yteA10 SER 12 H 0.16 0.25 0.14 -0.55 8.46 8.46 2yteA10 SER 12 HA 0.16 0.37 0.96 -0.75 4.49 5.22 2yteA10 SER 12 HB2 0.06 -0.01 -0.05 -0.04 3.95 3.91 2yteA10 SER 12 HB3 0.05 0.06 -0.17 -0.04 3.93 3.84 2yteA10 CYS 13 H 0.13 0.35 0.23 -0.55 8.50 8.67 2yteA10 CYS 13 HA 0.16 0.25 1.01 -0.75 4.58 5.25 2yteA10 CYS 13 HB2 0.37 0.16 0.02 -0.04 2.97 3.47 2yteA10 CYS 13 HB3 0.24 -0.28 0.25 -0.04 2.97 3.14 2yteA10 ALA 14 H 0.08 0.27 0.14 -0.55 8.40 8.34 2yteA10 ALA 14 HA 0.04 0.17 0.59 -0.75 4.34 4.39 2yteA10 ALA 14 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2yteA10 GLU 15 H 0.08 -0.18 -0.70 -0.55 8.60 7.25 2yteA10 GLU 15 HA -0.05 0.30 0.94 -0.75 4.29 4.72 2yteA10 GLU 15 HB2 -0.18 -0.04 -0.05 -0.04 2.09 1.78 2yteA10 GLU 15 HB3 -0.33 -0.04 0.02 -0.04 1.99 1.61 2yteA10 GLU 15 HG2 -0.27 0.03 -0.02 -0.04 2.34 2.04 2yteA10 GLU 15 HG3 -0.21 0.04 0.03 -0.04 2.34 2.16 2yteA10 CYS 16 H 0.18 -0.10 0.08 -0.55 8.50 8.11 2yteA10 CYS 16 HA 0.10 0.30 0.87 -0.75 4.58 5.10 2yteA10 CYS 16 HB2 0.16 0.05 0.07 -0.04 2.97 3.22 2yteA10 CYS 16 HB3 0.35 0.06 -0.05 -0.04 2.97 3.29 2yteA10 LYS 17 H 0.10 -0.04 0.03 -0.55 8.42 7.95 2yteA10 LYS 17 HA 0.04 0.21 0.44 -0.75 4.32 4.27 2yteA10 LYS 17 HB2 0.02 0.26 -0.01 -0.04 1.87 2.10 2yteA10 LYS 17 HB3 0.01 -0.07 0.23 -0.04 1.79 1.91 2yteA10 LYS 17 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.31 2yteA10 LYS 17 HG3 0.03 0.02 -0.02 -0.04 1.46 1.44 2yteA10 LYS 17 HD2 0.04 -0.18 -0.61 -0.04 1.69 0.90 2yteA10 LYS 17 HD3 0.03 0.09 -0.46 -0.04 1.68 1.30 2yteA10 LYS 17 HE2 0.01 -0.02 -0.15 -0.04 2.99 2.80 2yteA10 LYS 17 HE3 0.02 0.01 -0.20 -0.04 2.99 2.77 2yteA10 GLU 18 H 0.07 -0.07 0.07 -0.55 8.60 8.12 2yteA10 GLU 18 HA -0.15 0.24 0.87 -0.75 4.29 4.49 2yteA10 GLU 18 HB2 -0.06 0.02 -0.09 -0.04 2.09 1.92 2yteA10 GLU 18 HB3 -0.21 -0.07 -0.04 -0.04 1.99 1.63 2yteA10 GLU 18 HG2 -0.40 -0.02 -0.05 -0.04 2.34 1.83 2yteA10 GLU 18 HG3 -0.91 0.14 -0.01 -0.04 2.34 1.52 2yteA10 THR 19 H -0.37 0.17 0.20 -0.55 8.28 7.73 2yteA10 THR 19 HA -0.10 0.38 1.03 -0.75 4.39 4.94 2yteA10 THR 19 HB -0.07 -0.02 0.02 -0.04 4.32 4.21 2yteA10 THR 19 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 2yteA10 PHE 20 H 0.15 0.56 0.23 -0.55 8.34 8.72 2yteA10 PHE 20 HA -0.00 0.10 0.83 -0.75 4.62 4.79 2yteA10 PHE 20 HB2 0.01 0.05 -0.01 -0.04 3.15 3.17 2yteA10 PHE 20 HB3 -0.06 -0.10 0.04 -0.04 3.06 2.90 2yteA10 PHE 20 HD2 -0.04 0.00 -0.22 -0.04 7.28 6.98 2yteA10 PHE 20 HE2 -0.21 -0.01 -0.18 -0.04 7.38 6.93 2yteA10 PHE 20 HZ -1.12 0.00 -0.14 -0.04 7.32 6.02 2yteA10 SER 21 H 0.13 0.14 0.15 -0.55 8.46 8.33 2yteA10 SER 21 HA 0.15 0.12 0.52 -0.75 4.49 4.53 2yteA10 SER 21 HB2 0.07 0.05 0.07 -0.04 3.95 4.09 2yteA10 SER 21 HB3 0.06 0.03 0.11 -0.04 3.93 4.09 2yteA10 ASP 22 H 0.07 0.00 -0.04 -0.55 8.40 7.89 2yteA10 ASP 22 HA 0.03 0.31 0.90 -0.75 4.63 5.11 2yteA10 ASP 22 HB2 0.00 0.06 -0.02 -0.04 2.71 2.71 2yteA10 ASP 22 HB3 -0.08 -0.15 -0.04 -0.04 2.70 2.39 2yteA10 ASN 23 H -0.37 0.19 0.13 -0.55 8.53 7.94 2yteA10 ASN 23 HA -1.17 0.19 0.51 -0.75 4.76 3.53 2yteA10 ASN 23 HB2 -0.35 0.12 0.06 -0.04 2.88 2.68 2yteA10 ASN 23 HB3 -0.20 -0.03 0.17 -0.04 2.79 2.69 2yteA10 ASN 23 HD21 -0.00 0.05 -0.00 -0.04 7.03 7.03 2yteA10 ASN 23 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.66 2yteA10 ASN 24 H -0.18 0.12 0.04 -0.55 8.53 7.96 2yteA10 ASN 24 HA -0.11 0.10 0.33 -0.75 4.76 4.32 2yteA10 ASN 24 HB2 -0.09 -0.08 0.08 -0.04 2.88 2.75 2yteA10 ASN 24 HB3 -0.07 0.09 -0.04 -0.04 2.79 2.73 2yteA10 ASN 24 HD21 -0.05 -0.05 0.06 -0.04 7.03 6.94 2yteA10 ASN 24 HD22 -0.03 0.08 0.04 -0.04 7.74 7.78 2yteA10 ARG 25 H -0.15 0.04 -0.41 -0.55 8.46 7.38 2yteA10 ARG 25 HA -0.13 0.07 0.32 -0.75 4.34 3.84 2yteA10 ARG 25 HB2 -0.07 -0.02 -0.00 -0.04 1.90 1.77 2yteA10 ARG 25 HB3 -0.09 0.08 -0.09 -0.04 1.80 1.67 2yteA10 ARG 25 HG2 0.12 0.05 0.02 -0.04 1.67 1.82 2yteA10 ARG 25 HG3 0.00 0.04 0.02 -0.04 1.67 1.70 2yteA10 ARG 25 HD2 -0.01 -0.10 -0.01 -0.04 3.22 3.06 2yteA10 ARG 25 HD3 0.03 0.06 0.00 -0.04 3.22 3.27 2yteA10 LEU 26 H -0.47 0.22 -0.24 -0.55 8.37 7.33 2yteA10 LEU 26 HA -1.04 -0.00 0.33 -0.75 4.35 2.89 2yteA10 LEU 26 HB2 -0.35 -0.00 0.04 -0.04 1.64 1.29 2yteA10 LEU 26 HB3 -0.29 0.08 0.15 -0.04 1.64 1.54 2yteA10 LEU 26 HG -0.05 -0.01 -0.21 -0.04 1.64 1.33 2yteA10 LEU 26 HD13 0.10 0.02 -0.20 -0.04 0.93 0.80 2yteA10 LEU 26 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.98 2yteA10 VAL 27 H -0.22 0.63 -0.14 -0.55 8.24 7.96 2yteA10 VAL 27 HA -0.07 0.02 0.35 -0.75 4.13 3.69 2yteA10 VAL 27 HB -0.10 0.07 0.14 -0.04 2.12 2.20 2yteA10 VAL 27 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.75 2yteA10 VAL 27 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.67 2yteA10 GLN 28 H -0.11 0.62 -0.00 -0.55 8.47 8.43 2yteA10 GLN 28 HA -0.05 0.04 0.40 -0.75 4.36 3.99 2yteA10 GLN 28 HB2 -0.07 0.05 0.10 -0.04 2.15 2.19 2yteA10 GLN 28 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.91 2yteA10 GLN 28 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.30 2yteA10 GLN 28 HG3 -0.04 -0.00 0.01 -0.04 2.39 2.32 2yteA10 GLN 28 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.81 2yteA10 GLN 28 HE22 -0.07 -0.13 0.06 -0.04 7.69 7.51 2yteA10 HIS 29 H -0.10 0.64 -0.17 -0.55 8.41 8.23 2yteA10 HIS 29 HA -0.10 -0.01 0.37 -0.75 4.63 4.14 2yteA10 HIS 29 HB2 -0.19 -0.05 0.05 -0.04 3.26 3.04 2yteA10 HIS 29 HB3 -0.47 0.09 0.20 -0.04 3.20 2.97 2yteA10 HIS 29 HD2 0.03 0.03 -0.09 -0.04 6.97 6.90 2yteA10 HIS 29 HE1 0.02 0.02 -0.09 -0.04 7.75 7.65 2yteA10 GLN 30 H -0.03 0.74 -0.07 -0.55 8.47 8.57 2yteA10 GLN 30 HA -0.01 -0.08 0.33 -0.75 4.36 3.84 2yteA10 GLN 30 HB2 -0.02 0.24 0.16 -0.04 2.15 2.49 2yteA10 GLN 30 HB3 0.01 -0.05 0.00 -0.04 2.02 1.95 2yteA10 GLN 30 HG2 0.10 -0.12 0.06 -0.04 2.40 2.40 2yteA10 GLN 30 HG3 0.08 0.18 0.10 -0.04 2.39 2.70 2yteA10 GLN 30 HE21 0.07 -0.05 0.01 -0.04 6.97 6.96 2yteA10 GLN 30 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.66 2yteA10 LYS 31 H -0.07 0.33 -0.45 -0.55 8.42 7.67 2yteA10 LYS 31 HA -0.03 -0.00 0.44 -0.75 4.32 3.97 2yteA10 LYS 31 HB2 -0.05 0.23 0.16 -0.04 1.87 2.16 2yteA10 LYS 31 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.72 2yteA10 LYS 31 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2yteA10 LYS 31 HG3 -0.04 0.10 0.06 -0.04 1.46 1.55 2yteA10 LYS 31 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 2yteA10 LYS 31 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.55 2yteA10 LYS 31 HE2 -0.04 0.04 -0.12 -0.04 2.99 2.83 2yteA10 LYS 31 HE3 -0.04 0.06 0.07 -0.04 2.99 3.04 2yteA10 MET 32 H -0.15 0.42 -0.07 -0.55 8.47 8.12 2yteA10 MET 32 HA -0.09 -0.02 0.27 -0.75 4.52 3.93 2yteA10 MET 32 HB2 -0.15 -0.01 0.20 -0.04 2.15 2.15 2yteA10 MET 32 HB3 -0.36 -0.01 -0.01 -0.04 2.03 1.60 2yteA10 MET 32 HG2 -0.09 -0.00 0.03 -0.04 2.63 2.53 2yteA10 MET 32 HG3 -0.06 -0.04 0.03 -0.04 2.56 2.45 2yteA10 MET 32 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.03 2yteA10 HIS 33 H -0.19 0.34 -0.64 -0.55 8.41 7.39 2yteA10 HIS 33 HA -0.06 -0.02 0.39 -0.75 4.63 4.18 2yteA10 HIS 33 HB2 -0.11 0.35 0.15 -0.04 3.26 3.62 2yteA10 HIS 33 HB3 -0.05 -0.07 -0.01 -0.04 3.20 3.03 2yteA10 HIS 33 HD2 -0.22 0.01 -0.02 -0.04 6.97 6.70 2yteA10 HIS 33 HE1 0.07 0.00 -0.11 -0.04 7.75 7.67 2yteA10 THR 34 H 0.01 0.46 -0.15 -0.55 8.28 8.05 2yteA10 THR 34 HA 0.02 0.01 0.68 -0.75 4.39 4.35 2yteA10 THR 34 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 2yteA10 THR 34 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 2yteA10 VAL 35 H 0.01 0.21 0.14 -0.55 8.24 8.05 2yteA10 VAL 35 HA -0.01 0.04 0.33 -0.75 4.13 3.74 2yteA10 VAL 35 HB 0.00 -0.05 0.09 -0.04 2.12 2.13 2yteA10 VAL 35 HG13 -0.00 -0.04 -0.07 -0.04 0.97 0.82 2yteA10 VAL 35 HG23 0.01 0.03 0.07 -0.04 0.95 1.01 2yteA10 LYS 36 H -0.01 0.19 0.18 -0.55 8.42 8.23 2yteA10 LYS 36 HA -0.00 0.04 0.59 -0.75 4.32 4.20 2yteA10 LYS 36 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.82 2yteA10 LYS 36 HB3 -0.01 0.19 -0.23 -0.04 1.79 1.70 2yteA10 LYS 36 HG2 -0.01 0.11 -0.05 -0.04 1.46 1.46 2yteA10 LYS 36 HG3 -0.01 -0.08 -0.21 -0.04 1.46 1.12 2yteA10 LYS 36 HD2 -0.01 -0.08 -0.11 -0.04 1.69 1.45 2yteA10 LYS 36 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.54 2yteA10 LYS 36 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 2yteA10 LYS 36 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.82 2yteA10 SER 37 H -0.00 0.14 0.10 -0.55 8.46 8.15 2yteA10 SER 37 HA -0.00 0.01 0.58 -0.75 4.49 4.32 2yteA10 SER 37 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2yteA10 SER 37 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 2yteA10 GLY 38 H -0.00 0.06 0.21 -0.55 8.43 8.15 2yteA10 GLY 38 HA2 -0.01 0.10 0.35 -0.51 4.01 3.94 2yteA10 GLY 38 HA3 -0.00 -0.05 0.37 -0.51 4.01 3.81 2yteA10 PRO 39 HA -0.00 0.15 0.41 -0.51 4.44 4.48 2yteA10 PRO 39 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.26 2yteA10 PRO 39 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 2yteA10 PRO 39 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.97 2yteA10 PRO 39 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2yteA10 PRO 39 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 2yteA10 PRO 39 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 2yteA10 SER 40 H -0.00 -0.07 -0.67 -0.55 8.46 7.17 2yteA10 SER 40 HA -0.00 -0.05 0.29 -0.75 4.49 3.98 2yteA10 SER 40 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.89 2yteA10 SER 40 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.90 2yteA10 SER 41 H -0.00 0.14 0.17 -0.55 8.46 8.22 2yteA10 SER 41 HA -0.00 0.06 0.60 -0.75 4.49 4.39 2yteA10 SER 41 HB2 -0.00 0.28 -0.12 -0.04 3.95 4.07 2yteA10 SER 41 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.87 2yteA10 GLY 42 H -0.00 0.18 0.04 -0.55 8.43 8.10 2yteA10 GLY 42 HA2 -0.00 0.06 0.15 -0.51 4.01 3.70 2yteA10 GLY 42 HA3 -0.00 0.05 0.20 -0.51 4.01 3.75