============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 11 0.840 9.991 -3.298 -4.321 -99.200 -91.000 PHE 20 1.000 2.656 -4.641 1.026 -99.200 -91.000 TYR 25 0.840 5.467 -11.201 -0.820 -99.200 -91.000 HIS 29 0.900 -1.958 -3.397 0.518 -99.200 -91.000 HIS 33 0.900 -5.592 0.247 -0.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emwA5 GLY 1 HA2 0.01 0.03 0.15 -0.51 4.01 3.69 2emwA5 GLY 1 HA3 0.01 -0.06 0.22 -0.51 4.01 3.67 2emwA5 SER 2 H 0.01 0.14 0.03 -0.55 8.46 8.09 2emwA5 SER 2 HA 0.01 0.21 0.69 -0.75 4.49 4.64 2emwA5 SER 2 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2emwA5 SER 2 HB3 0.02 0.02 0.23 -0.04 3.93 4.16 2emwA5 SER 3 H 0.01 0.22 -0.66 -0.55 8.46 7.49 2emwA5 SER 3 HA 0.03 0.20 0.88 -0.75 4.49 4.84 2emwA5 SER 3 HB2 0.02 0.01 -0.00 -0.04 3.95 3.94 2emwA5 SER 3 HB3 0.03 0.01 -0.12 -0.04 3.93 3.81 2emwA5 GLY 4 H 0.01 0.11 0.05 -0.55 8.43 8.06 2emwA5 GLY 4 HA2 0.00 0.08 0.33 -0.51 4.01 3.92 2emwA5 GLY 4 HA3 -0.00 0.10 0.62 -0.51 4.01 4.22 2emwA5 SER 5 H -0.01 0.22 0.10 -0.55 8.46 8.22 2emwA5 SER 5 HA 0.00 0.21 0.93 -0.75 4.49 4.88 2emwA5 SER 5 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.89 2emwA5 SER 5 HB3 -0.01 0.00 0.23 -0.04 3.93 4.12 2emwA5 SER 6 H 0.01 0.23 -0.13 -0.55 8.46 8.03 2emwA5 SER 6 HA -0.03 0.19 0.92 -0.75 4.49 4.82 2emwA5 SER 6 HB2 0.01 0.00 -0.07 -0.04 3.95 3.86 2emwA5 SER 6 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 2emwA5 GLY 7 H 0.00 0.16 0.07 -0.55 8.43 8.12 2emwA5 GLY 7 HA2 0.07 0.04 0.39 -0.51 4.01 4.00 2emwA5 GLY 7 HA3 0.04 0.21 0.69 -0.51 4.01 4.44 2emwA5 GLU 8 H 0.00 0.17 -0.05 -0.55 8.60 8.18 2emwA5 GLU 8 HA 0.01 0.13 0.56 -0.75 4.29 4.24 2emwA5 GLU 8 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 2emwA5 GLU 8 HB3 0.00 0.00 0.05 -0.04 1.99 2.00 2emwA5 GLU 8 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 2emwA5 GLU 8 HG3 -0.02 0.07 0.06 -0.04 2.34 2.41 2emwA5 LYS 9 H 0.05 0.48 -0.16 -0.55 8.42 8.23 2emwA5 LYS 9 HA 0.09 0.08 0.24 -0.75 4.32 3.97 2emwA5 LYS 9 HB2 -0.00 0.17 -0.15 -0.04 1.87 1.85 2emwA5 LYS 9 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2emwA5 LYS 9 HG2 0.01 -0.06 -0.17 -0.04 1.46 1.20 2emwA5 LYS 9 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.23 2emwA5 LYS 9 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2emwA5 LYS 9 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.49 2emwA5 LYS 9 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2emwA5 LYS 9 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2emwA5 PRO 10 HA -0.12 0.15 0.35 -0.51 4.44 4.31 2emwA5 PRO 10 HB2 -0.56 0.06 -0.02 -0.04 2.28 1.71 2emwA5 PRO 10 HB3 -0.17 -0.00 0.09 -0.04 2.02 1.90 2emwA5 PRO 10 HG2 -0.28 0.13 0.01 -0.04 2.03 1.85 2emwA5 PRO 10 HG3 -0.05 -0.18 0.08 -0.04 2.03 1.84 2emwA5 PRO 10 HD2 0.14 0.24 0.19 -0.04 3.68 4.21 2emwA5 PRO 10 HD3 0.02 -0.22 -0.38 -0.04 3.65 3.03 2emwA5 TYR 11 H 0.14 0.21 -0.27 -0.55 8.29 7.82 2emwA5 TYR 11 HA 0.07 0.16 0.86 -0.75 4.56 4.89 2emwA5 TYR 11 HB2 0.16 0.06 -0.21 -0.04 3.06 3.03 2emwA5 TYR 11 HB3 0.11 -0.04 -0.09 -0.04 2.98 2.91 2emwA5 TYR 11 HD2 0.06 0.13 -0.20 -0.04 7.15 7.10 2emwA5 TYR 11 HE2 0.03 0.06 -0.01 -0.04 6.85 6.89 2emwA5 GLY 12 H 0.17 0.23 0.15 -0.55 8.43 8.44 2emwA5 GLY 12 HA2 0.16 0.05 0.80 -0.51 4.01 4.52 2emwA5 GLY 12 HA3 0.07 0.14 0.23 -0.51 4.01 3.94 2emwA5 CYS 13 H 0.12 0.73 0.08 -0.55 8.50 8.89 2emwA5 CYS 13 HA 0.16 0.11 0.75 -0.75 4.58 4.85 2emwA5 CYS 13 HB2 0.40 0.06 0.02 -0.04 2.97 3.41 2emwA5 CYS 13 HB3 0.17 -0.24 0.24 -0.04 2.97 3.10 2emwA5 ASN 14 H 0.06 0.22 0.18 -0.55 8.53 8.45 2emwA5 ASN 14 HA 0.02 0.18 0.38 -0.75 4.76 4.58 2emwA5 ASN 14 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 2emwA5 ASN 14 HB3 0.01 0.06 0.02 -0.04 2.79 2.84 2emwA5 ASN 14 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 2emwA5 ASN 14 HD22 0.04 0.04 0.04 -0.04 7.74 7.82 2emwA5 GLU 15 H -0.01 -0.02 -0.11 -0.55 8.60 7.91 2emwA5 GLU 15 HA -0.09 0.10 0.32 -0.75 4.29 3.87 2emwA5 GLU 15 HB2 -0.45 -0.14 0.04 -0.04 2.09 1.50 2emwA5 GLU 15 HB3 -0.49 0.11 -0.00 -0.04 1.99 1.57 2emwA5 GLU 15 HG2 -0.07 0.05 0.04 -0.04 2.34 2.31 2emwA5 GLU 15 HG3 -0.04 -0.12 0.08 -0.04 2.34 2.22 2emwA5 CYS 16 H -0.04 -0.15 -0.25 -0.55 8.50 7.51 2emwA5 CYS 16 HA 0.00 0.27 0.89 -0.75 4.58 4.99 2emwA5 CYS 16 HB2 0.12 0.06 -0.01 -0.04 2.97 3.10 2emwA5 CYS 16 HB3 0.15 0.02 -0.06 -0.04 2.97 3.04 2emwA5 GLY 17 H 0.05 -0.21 0.11 -0.55 8.43 7.84 2emwA5 GLY 17 HA2 0.01 0.13 0.32 -0.51 4.01 3.96 2emwA5 GLY 17 HA3 0.00 0.18 0.91 -0.51 4.01 4.59 2emwA5 LYS 18 H 0.03 -0.20 0.20 -0.55 8.42 7.89 2emwA5 LYS 18 HA -0.19 0.15 0.45 -0.75 4.32 3.97 2emwA5 LYS 18 HB2 -0.11 -0.02 0.12 -0.04 1.87 1.82 2emwA5 LYS 18 HB3 -0.27 -0.08 -0.02 -0.04 1.79 1.38 2emwA5 LYS 18 HG2 -0.54 0.01 -0.01 -0.04 1.46 0.88 2emwA5 LYS 18 HG3 -0.84 -0.03 0.10 -0.04 1.46 0.65 2emwA5 LYS 18 HD2 -0.13 0.03 0.00 -0.04 1.69 1.55 2emwA5 LYS 18 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.60 2emwA5 LYS 18 HE2 -0.15 -0.00 0.02 -0.04 2.99 2.82 2emwA5 LYS 18 HE3 -0.26 0.01 0.07 -0.04 2.99 2.77 2emwA5 ASP 19 H -0.55 0.19 0.19 -0.55 8.40 7.68 2emwA5 ASP 19 HA -0.15 0.19 1.04 -0.75 4.63 4.96 2emwA5 ASP 19 HB2 -0.18 -0.06 0.06 -0.04 2.71 2.49 2emwA5 ASP 19 HB3 -0.08 0.13 0.07 -0.04 2.70 2.77 2emwA5 PHE 20 H 0.12 0.78 0.25 -0.55 8.34 8.94 2emwA5 PHE 20 HA 0.01 0.15 0.91 -0.75 4.62 4.94 2emwA5 PHE 20 HB2 0.11 0.05 -0.14 -0.04 3.15 3.12 2emwA5 PHE 20 HB3 0.12 -0.13 0.00 -0.04 3.06 3.02 2emwA5 PHE 20 HD2 -0.01 -0.00 -0.21 -0.04 7.28 7.02 2emwA5 PHE 20 HE2 -0.15 -0.01 -0.12 -0.04 7.38 7.05 2emwA5 PHE 20 HZ -1.12 0.01 -0.06 -0.04 7.32 6.11 2emwA5 SER 21 H 0.22 0.11 0.18 -0.55 8.46 8.43 2emwA5 SER 21 HA 0.20 0.10 0.70 -0.75 4.49 4.73 2emwA5 SER 21 HB2 0.16 -0.06 0.19 -0.04 3.95 4.20 2emwA5 SER 21 HB3 0.15 0.05 0.08 -0.04 3.93 4.17 2emwA5 SER 22 H 0.41 0.01 0.09 -0.55 8.46 8.42 2emwA5 SER 22 HA 0.00 0.26 0.81 -0.75 4.49 4.81 2emwA5 SER 22 HB2 0.17 0.09 0.09 -0.04 3.95 4.26 2emwA5 SER 22 HB3 -0.31 -0.21 0.03 -0.04 3.93 3.40 2emwA5 LYS 23 H -0.52 0.23 0.14 -0.55 8.42 7.71 2emwA5 LYS 23 HA -0.98 0.14 0.39 -0.75 4.32 3.11 2emwA5 LYS 23 HB2 -1.05 0.10 0.09 -0.04 1.87 0.96 2emwA5 LYS 23 HB3 -0.37 -0.02 0.11 -0.04 1.79 1.48 2emwA5 LYS 23 HG2 -0.19 -0.02 -0.21 -0.04 1.46 1.00 2emwA5 LYS 23 HG3 -0.20 0.00 0.04 -0.04 1.46 1.26 2emwA5 LYS 23 HD2 0.10 0.06 0.00 -0.04 1.69 1.81 2emwA5 LYS 23 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.59 2emwA5 LYS 23 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2emwA5 LYS 23 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02 2emwA5 SER 24 H -0.32 0.08 -0.09 -0.55 8.46 7.58 2emwA5 SER 24 HA -0.19 0.13 0.37 -0.75 4.49 4.04 2emwA5 SER 24 HB2 -0.27 0.02 0.10 -0.04 3.95 3.76 2emwA5 SER 24 HB3 -0.46 -0.01 0.02 -0.04 3.93 3.44 2emwA5 TYR 25 H -0.43 0.05 -0.24 -0.55 8.29 7.12 2emwA5 TYR 25 HA -0.15 0.08 0.28 -0.75 4.56 4.03 2emwA5 TYR 25 HB2 -0.06 0.07 0.03 -0.04 3.06 3.06 2emwA5 TYR 25 HB3 -0.05 0.07 0.00 -0.04 2.98 2.96 2emwA5 TYR 25 HD2 0.01 -0.11 0.08 -0.04 7.15 7.08 2emwA5 TYR 25 HE2 0.01 0.04 0.02 -0.04 6.85 6.89 2emwA5 LEU 26 H -0.24 0.22 -0.70 -0.55 8.37 7.10 2emwA5 LEU 26 HA -1.02 0.02 0.38 -0.75 4.35 2.98 2emwA5 LEU 26 HB2 -0.03 -0.01 -0.09 -0.04 1.64 1.47 2emwA5 LEU 26 HB3 -0.14 0.23 0.13 -0.04 1.64 1.82 2emwA5 LEU 26 HG -0.00 0.03 -0.33 -0.04 1.64 1.29 2emwA5 LEU 26 HD13 0.17 -0.02 -0.22 -0.04 0.93 0.83 2emwA5 LEU 26 HD23 0.15 0.04 -0.09 -0.04 0.89 0.95 2emwA5 ILE 27 H -0.15 0.52 0.09 -0.55 8.25 8.16 2emwA5 ILE 27 HA -0.04 -0.00 0.33 -0.75 4.18 3.72 2emwA5 ILE 27 HB -0.10 0.05 0.12 -0.04 1.89 1.92 2emwA5 ILE 27 HG12 -0.04 -0.01 0.04 -0.04 1.49 1.44 2emwA5 ILE 27 HG13 -0.10 0.16 0.11 -0.04 1.21 1.35 2emwA5 ILE 27 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 2emwA5 ILE 27 HD13 -0.07 -0.02 -0.05 -0.04 0.88 0.70 2emwA5 VAL 28 H -0.11 0.52 -0.47 -0.55 8.24 7.62 2emwA5 VAL 28 HA -0.04 0.06 0.43 -0.75 4.13 3.82 2emwA5 VAL 28 HB -0.03 0.09 0.03 -0.04 2.12 2.17 2emwA5 VAL 28 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2emwA5 VAL 28 HG23 -0.06 0.04 -0.09 -0.04 0.95 0.79 2emwA5 HIS 29 H -0.10 0.40 -0.10 -0.55 8.41 8.07 2emwA5 HIS 29 HA -0.04 0.04 0.50 -0.75 4.63 4.38 2emwA5 HIS 29 HB2 -0.19 0.02 0.14 -0.04 3.26 3.19 2emwA5 HIS 29 HB3 -0.40 0.05 0.26 -0.04 3.20 3.08 2emwA5 HIS 29 HD2 0.20 0.03 0.01 -0.04 6.97 7.16 2emwA5 HIS 29 HE1 0.53 -0.07 -0.07 -0.04 7.75 8.09 2emwA5 GLN 30 H 0.08 0.72 0.02 -0.55 8.47 8.74 2emwA5 GLN 30 HA 0.23 -0.05 0.28 -0.75 4.36 4.07 2emwA5 GLN 30 HB2 0.03 0.17 0.02 -0.04 2.15 2.34 2emwA5 GLN 30 HB3 0.06 -0.01 -0.01 -0.04 2.02 2.03 2emwA5 GLN 30 HG2 0.17 -0.10 0.04 -0.04 2.40 2.47 2emwA5 GLN 30 HG3 0.12 0.03 -0.07 -0.04 2.39 2.42 2emwA5 GLN 30 HE21 0.09 -0.14 0.04 -0.04 6.97 6.93 2emwA5 GLN 30 HE22 0.05 0.05 0.02 -0.04 7.69 7.77 2emwA5 ARG 31 H -0.05 0.21 -1.26 -0.55 8.46 6.81 2emwA5 ARG 31 HA -0.02 -0.02 0.42 -0.75 4.34 3.96 2emwA5 ARG 31 HB2 -0.06 0.25 0.17 -0.04 1.90 2.21 2emwA5 ARG 31 HB3 -0.04 -0.07 0.03 -0.04 1.80 1.68 2emwA5 ARG 31 HG2 -0.02 -0.09 0.03 -0.04 1.67 1.55 2emwA5 ARG 31 HG3 -0.04 0.17 0.16 -0.04 1.67 1.93 2emwA5 ARG 31 HD2 -0.03 0.01 0.06 -0.04 3.22 3.21 2emwA5 ARG 31 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 2emwA5 ILE 32 H -0.22 0.65 0.08 -0.55 8.25 8.21 2emwA5 ILE 32 HA -0.15 0.03 0.36 -0.75 4.18 3.67 2emwA5 ILE 32 HB -0.27 -0.04 0.14 -0.04 1.89 1.68 2emwA5 ILE 32 HG12 -0.97 0.14 0.02 -0.04 1.49 0.64 2emwA5 ILE 32 HG13 -1.10 0.04 -0.41 -0.04 1.21 -0.30 2emwA5 ILE 32 HG23 -0.18 -0.04 0.12 -0.04 0.93 0.79 2emwA5 ILE 32 HD13 -0.47 -0.04 -0.07 -0.04 0.88 0.27 2emwA5 HIS 33 H -0.10 0.16 -1.02 -0.55 8.41 6.91 2emwA5 HIS 33 HA -0.03 0.14 0.85 -0.75 4.63 4.83 2emwA5 HIS 33 HB2 -0.03 0.16 0.09 -0.04 3.26 3.45 2emwA5 HIS 33 HB3 -0.00 -0.06 0.03 -0.04 3.20 3.12 2emwA5 HIS 33 HD2 -0.05 -0.06 -0.13 -0.04 6.97 6.69 2emwA5 HIS 33 HE1 0.06 0.02 -0.10 -0.04 7.75 7.69 2emwA5 THR 34 H 0.02 0.19 0.10 -0.55 8.28 8.04 2emwA5 THR 34 HA 0.03 -0.03 0.42 -0.75 4.39 4.05 2emwA5 THR 34 HB 0.00 -0.11 0.09 -0.04 4.32 4.26 2emwA5 THR 34 HG23 0.02 -0.02 0.01 -0.04 1.22 1.18 2emwA5 GLY 35 H 0.01 0.07 0.07 -0.55 8.43 8.03 2emwA5 GLY 35 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 2emwA5 GLY 35 HA3 0.00 0.12 0.36 -0.51 4.01 3.97 2emwA5 GLU 36 H 0.01 0.13 0.11 -0.55 8.60 8.30 2emwA5 GLU 36 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 2emwA5 GLU 36 HB2 0.01 -0.00 0.17 -0.04 2.09 2.22 2emwA5 GLU 36 HB3 0.00 0.01 -0.00 -0.04 1.99 1.96 2emwA5 GLU 36 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 2emwA5 GLU 36 HG3 0.01 0.02 0.07 -0.04 2.34 2.39 2emwA5 LYS 37 H 0.00 0.13 0.30 -0.55 8.42 8.29 2emwA5 LYS 37 HA -0.00 0.13 0.41 -0.75 4.32 4.10 2emwA5 LYS 37 HB2 -0.00 0.10 0.19 -0.04 1.87 2.12 2emwA5 LYS 37 HB3 -0.00 -0.09 0.13 -0.04 1.79 1.80 2emwA5 LYS 37 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 2emwA5 LYS 37 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2emwA5 LYS 37 HD2 -0.00 0.05 0.04 -0.04 1.69 1.74 2emwA5 LYS 37 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 2emwA5 LYS 37 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2emwA5 LYS 37 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2emwA5 LEU 38 H 0.00 0.02 -0.11 -0.55 8.37 7.73 2emwA5 LEU 38 HA 0.00 0.03 0.19 -0.75 4.35 3.81 2emwA5 LEU 38 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 2emwA5 LEU 38 HB3 0.00 -0.06 -0.07 -0.04 1.64 1.48 2emwA5 LEU 38 HG 0.00 0.15 -1.05 -0.04 1.64 0.70 2emwA5 LEU 38 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 2emwA5 LEU 38 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 2emwA5 SER 39 H -0.00 -0.11 -0.65 -0.55 8.46 7.16 2emwA5 SER 39 HA -0.00 0.04 0.36 -0.75 4.49 4.14 2emwA5 SER 39 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.94 2emwA5 SER 39 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2emwA5 GLY 40 H -0.00 0.13 0.28 -0.55 8.43 8.28 2emwA5 GLY 40 HA2 -0.00 -0.08 0.39 -0.51 4.01 3.81 2emwA5 GLY 40 HA3 -0.00 0.17 0.90 -0.51 4.01 4.58 2emwA5 PRO 41 HA 0.00 0.12 0.44 -0.51 4.44 4.49 2emwA5 PRO 41 HB2 0.00 0.01 -0.01 -0.04 2.28 2.23 2emwA5 PRO 41 HB3 0.00 0.05 0.12 -0.04 2.02 2.14 2emwA5 PRO 41 HG2 -0.00 -0.04 0.13 -0.04 2.03 2.08 2emwA5 PRO 41 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 2emwA5 PRO 41 HD2 -0.00 0.08 0.25 -0.04 3.68 3.98 2emwA5 PRO 41 HD3 -0.00 0.10 0.25 -0.04 3.65 3.96 2emwA5 SER 42 H -0.00 0.05 -0.06 -0.55 8.46 7.90 2emwA5 SER 42 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 2emwA5 SER 42 HB2 -0.00 0.07 -0.01 -0.04 3.95 3.96 2emwA5 SER 42 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.93 2emwA5 SER 43 H 0.00 0.04 0.16 -0.55 8.46 8.11 2emwA5 SER 43 HA 0.00 0.02 0.35 -0.75 4.49 4.10 2emwA5 SER 43 HB2 0.00 0.02 0.01 -0.04 3.95 3.93 2emwA5 SER 43 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2emwA5 GLY 44 H 0.00 0.08 0.09 -0.55 8.43 8.05 2emwA5 GLY 44 HA2 -0.00 0.12 0.43 -0.51 4.01 4.05 2emwA5 GLY 44 HA3 -0.00 0.12 0.15 -0.51 4.01 3.77