============================================================================= 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 13 0.840 3.474 -8.243 -2.691 -99.200 -91.000 PHE 22 1.000 4.825 -1.481 1.954 -99.200 -91.000 HIS 31 0.900 3.315 3.526 2.168 -99.200 -91.000 HIS 35 0.900 0.950 7.423 -1.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emvA2 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 2emvA2 GLY 1 HA3 0.00 -0.06 0.20 -0.51 4.01 3.64 2emvA2 SER 2 H -0.00 0.05 0.08 -0.55 8.46 8.05 2emvA2 SER 2 HA -0.00 0.15 0.73 -0.75 4.49 4.62 2emvA2 SER 2 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 2emvA2 SER 2 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 2emvA2 SER 3 H 0.00 0.10 0.14 -0.55 8.46 8.15 2emvA2 SER 3 HA 0.00 0.11 0.55 -0.75 4.49 4.39 2emvA2 SER 3 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 2emvA2 SER 3 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 2emvA2 GLY 4 H 0.00 0.13 0.12 -0.55 8.43 8.14 2emvA2 GLY 4 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 2emvA2 GLY 4 HA3 0.01 0.01 0.37 -0.51 4.01 3.88 2emvA2 SER 5 H 0.00 0.29 0.37 -0.55 8.46 8.58 2emvA2 SER 5 HA 0.01 0.19 0.92 -0.75 4.49 4.86 2emvA2 SER 5 HB2 0.00 0.01 -0.16 -0.04 3.95 3.76 2emvA2 SER 5 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 2emvA2 SER 6 H 0.01 0.29 0.13 -0.55 8.46 8.34 2emvA2 SER 6 HA -0.00 0.08 0.88 -0.75 4.49 4.70 2emvA2 SER 6 HB2 0.02 0.10 0.04 -0.04 3.95 4.06 2emvA2 SER 6 HB3 0.01 -0.05 -0.11 -0.04 3.93 3.74 2emvA2 GLY 7 H -0.02 0.03 0.06 -0.55 8.43 7.96 2emvA2 GLY 7 HA2 -0.03 0.05 0.23 -0.51 4.01 3.75 2emvA2 GLY 7 HA3 -0.01 0.28 0.94 -0.51 4.01 4.71 2emvA2 THR 8 H -0.03 0.06 0.06 -0.55 8.28 7.82 2emvA2 THR 8 HA -0.02 0.26 0.94 -0.75 4.39 4.82 2emvA2 THR 8 HB -0.02 -0.04 0.18 -0.04 4.32 4.41 2emvA2 THR 8 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 2emvA2 ARG 9 H -0.03 0.40 0.07 -0.55 8.46 8.34 2emvA2 ARG 9 HA -0.03 0.15 0.65 -0.75 4.34 4.35 2emvA2 ARG 9 HB2 -0.06 0.02 -0.13 -0.04 1.90 1.69 2emvA2 ARG 9 HB3 -0.05 -0.06 -0.03 -0.04 1.80 1.61 2emvA2 ARG 9 HG2 -0.06 0.21 -0.25 -0.04 1.67 1.53 2emvA2 ARG 9 HG3 -0.10 -0.03 -0.07 -0.04 1.67 1.43 2emvA2 ARG 9 HD2 -0.05 -0.05 0.02 -0.04 3.22 3.10 2emvA2 ARG 9 HD3 -0.04 0.03 0.17 -0.04 3.22 3.35 2emvA2 GLU 10 H -0.02 0.16 0.06 -0.55 8.60 8.25 2emvA2 GLU 10 HA -0.01 0.20 0.54 -0.75 4.29 4.26 2emvA2 GLU 10 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 2emvA2 GLU 10 HB3 -0.01 0.02 0.21 -0.04 1.99 2.17 2emvA2 GLU 10 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 2emvA2 GLU 10 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.25 2emvA2 LYS 11 H -0.02 0.15 -0.98 -0.55 8.42 7.01 2emvA2 LYS 11 HA 0.03 0.17 0.77 -0.75 4.32 4.53 2emvA2 LYS 11 HB2 -0.03 -0.07 -0.13 -0.04 1.87 1.59 2emvA2 LYS 11 HB3 0.07 0.14 -0.08 -0.04 1.79 1.88 2emvA2 LYS 11 HG2 -0.02 -0.11 -0.54 -0.04 1.46 0.75 2emvA2 LYS 11 HG3 0.05 0.05 -0.52 -0.04 1.46 1.00 2emvA2 LYS 11 HD2 -0.01 0.08 -0.40 -0.04 1.69 1.33 2emvA2 LYS 11 HD3 -0.04 -0.09 -0.26 -0.04 1.68 1.25 2emvA2 LYS 11 HE2 -0.05 0.01 -0.10 -0.04 2.99 2.81 2emvA2 LYS 11 HE3 -0.08 0.03 -0.16 -0.04 2.99 2.74 2emvA2 PRO 12 HA -0.08 0.10 0.42 -0.51 4.44 4.37 2emvA2 PRO 12 HB2 -0.43 -0.03 0.01 -0.04 2.28 1.79 2emvA2 PRO 12 HB3 -0.13 0.03 0.12 -0.04 2.02 1.99 2emvA2 PRO 12 HG2 -0.02 -0.09 0.19 -0.04 2.03 2.07 2emvA2 PRO 12 HG3 -0.03 0.05 0.19 -0.04 2.03 2.20 2emvA2 PRO 12 HD2 0.11 0.20 0.40 -0.04 3.68 4.35 2emvA2 PRO 12 HD3 0.02 0.18 0.27 -0.04 3.65 4.07 2emvA2 TYR 13 H 0.12 0.27 0.03 -0.55 8.29 8.15 2emvA2 TYR 13 HA 0.06 0.09 0.49 -0.75 4.56 4.44 2emvA2 TYR 13 HB2 0.17 -0.07 -0.16 -0.04 3.06 2.96 2emvA2 TYR 13 HB3 0.09 -0.01 -0.13 -0.04 2.98 2.89 2emvA2 TYR 13 HD2 0.05 0.11 -0.32 -0.04 7.15 6.95 2emvA2 TYR 13 HE2 0.02 0.18 0.08 -0.04 6.85 7.09 2emvA2 GLU 14 H 0.16 0.18 0.15 -0.55 8.60 8.55 2emvA2 GLU 14 HA 0.16 0.27 0.77 -0.75 4.29 4.74 2emvA2 GLU 14 HB2 0.05 -0.04 -0.00 -0.04 2.09 2.06 2emvA2 GLU 14 HB3 0.05 0.01 -0.11 -0.04 1.99 1.91 2emvA2 GLU 14 HG2 0.02 0.27 0.07 -0.04 2.34 2.66 2emvA2 GLU 14 HG3 0.04 -0.00 -0.14 -0.04 2.34 2.19 2emvA2 CYS 15 H 0.15 0.39 -0.16 -0.55 8.50 8.34 2emvA2 CYS 15 HA 0.12 0.11 0.51 -0.75 4.58 4.57 2emvA2 CYS 15 HB2 0.35 0.12 0.02 -0.04 2.97 3.42 2emvA2 CYS 15 HB3 0.16 -0.45 0.25 -0.04 2.97 2.89 2emvA2 SER 16 H 0.02 0.19 0.17 -0.55 8.46 8.29 2emvA2 SER 16 HA 0.00 0.20 0.48 -0.75 4.49 4.42 2emvA2 SER 16 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 2emvA2 SER 16 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 2emvA2 GLU 17 H -0.10 -0.20 -0.48 -0.55 8.60 7.28 2emvA2 GLU 17 HA -0.14 0.26 0.79 -0.75 4.29 4.45 2emvA2 GLU 17 HB2 -1.18 -0.13 0.05 -0.04 2.09 0.79 2emvA2 GLU 17 HB3 -0.79 0.12 -0.00 -0.04 1.99 1.28 2emvA2 GLU 17 HG2 -0.21 -0.18 -0.14 -0.04 2.34 1.77 2emvA2 GLU 17 HG3 -0.46 0.01 -0.01 -0.04 2.34 1.83 2emvA2 CYS 18 H -0.05 -0.24 0.01 -0.55 8.50 7.67 2emvA2 CYS 18 HA 0.05 0.36 0.92 -0.75 4.58 5.16 2emvA2 CYS 18 HB2 0.13 0.07 0.00 -0.04 2.97 3.14 2emvA2 CYS 18 HB3 0.26 0.06 -0.05 -0.04 2.97 3.19 2emvA2 GLY 19 H 0.06 -0.29 0.17 -0.55 8.43 7.83 2emvA2 GLY 19 HA2 0.03 0.22 0.40 -0.51 4.01 4.15 2emvA2 GLY 19 HA3 0.02 0.36 0.98 -0.51 4.01 4.85 2emvA2 LYS 20 H 0.08 -0.17 0.11 -0.55 8.42 7.88 2emvA2 LYS 20 HA -0.11 0.10 0.27 -0.75 4.32 3.84 2emvA2 LYS 20 HB2 -0.09 -0.02 0.12 -0.04 1.87 1.85 2emvA2 LYS 20 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 2emvA2 LYS 20 HG2 -0.86 0.08 0.10 -0.04 1.46 0.73 2emvA2 LYS 20 HG3 -0.30 0.05 0.10 -0.04 1.46 1.27 2emvA2 LYS 20 HD2 -0.26 0.03 0.02 -0.04 1.69 1.44 2emvA2 LYS 20 HD3 -1.50 -0.02 0.01 -0.04 1.68 0.13 2emvA2 LYS 20 HE2 -0.13 0.01 0.02 -0.04 2.99 2.85 2emvA2 LYS 20 HE3 -0.51 0.03 0.03 -0.04 2.99 2.49 2emvA2 ALA 21 H -0.49 0.18 0.17 -0.55 8.40 7.70 2emvA2 ALA 21 HA 0.01 0.46 0.90 -0.75 4.34 4.95 2emvA2 ALA 21 HB3 -0.10 0.02 -0.10 -0.04 1.41 1.19 2emvA2 PHE 22 H 0.20 0.79 0.16 -0.55 8.34 8.94 2emvA2 PHE 22 HA 0.02 0.16 0.70 -0.75 4.62 4.75 2emvA2 PHE 22 HB2 0.05 -0.03 -0.19 -0.04 3.15 2.94 2emvA2 PHE 22 HB3 -0.01 -0.11 0.03 -0.04 3.06 2.93 2emvA2 PHE 22 HD2 0.00 -0.01 -0.33 -0.04 7.28 6.90 2emvA2 PHE 22 HE2 -0.07 -0.03 -0.15 -0.04 7.38 7.10 2emvA2 PHE 22 HZ -0.49 0.01 -0.03 -0.04 7.32 6.77 2emvA2 ILE 23 H 0.20 0.13 0.15 -0.55 8.25 8.18 2emvA2 ILE 23 HA 0.17 0.20 0.72 -0.75 4.18 4.52 2emvA2 ILE 23 HB 0.09 -0.05 0.13 -0.04 1.89 2.02 2emvA2 ILE 23 HG12 0.05 0.09 0.00 -0.04 1.49 1.59 2emvA2 ILE 23 HG13 0.06 -0.08 -0.01 -0.04 1.21 1.14 2emvA2 ILE 23 HG23 0.08 0.02 -0.00 -0.04 0.93 0.98 2emvA2 ILE 23 HD13 0.04 0.01 0.01 -0.04 0.88 0.90 2emvA2 ARG 24 H 0.09 0.06 0.09 -0.55 8.46 8.15 2emvA2 ARG 24 HA 0.04 0.29 0.96 -0.75 4.34 4.88 2emvA2 ARG 24 HB2 -0.05 -0.06 0.07 -0.04 1.90 1.81 2emvA2 ARG 24 HB3 -0.08 0.00 0.06 -0.04 1.80 1.74 2emvA2 ARG 24 HG2 0.08 0.18 -0.19 -0.04 1.67 1.69 2emvA2 ARG 24 HG3 0.04 -0.03 -0.12 -0.04 1.67 1.52 2emvA2 ARG 24 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2emvA2 ARG 24 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 2emvA2 ASN 25 H -1.06 0.29 0.12 -0.55 8.53 7.34 2emvA2 ASN 25 HA -1.10 0.07 0.33 -0.75 4.76 3.30 2emvA2 ASN 25 HB2 -0.49 0.08 0.16 -0.04 2.88 2.59 2emvA2 ASN 25 HB3 -0.26 0.01 0.08 -0.04 2.79 2.58 2emvA2 ASN 25 HD21 0.09 0.06 -0.00 -0.04 7.03 7.13 2emvA2 ASN 25 HD22 0.21 0.04 0.02 -0.04 7.74 7.97 2emvA2 SER 26 H -0.24 0.14 -0.14 -0.55 8.46 7.67 2emvA2 SER 26 HA -0.14 0.07 0.30 -0.75 4.49 3.97 2emvA2 SER 26 HB2 -0.08 0.08 -0.00 -0.04 3.95 3.91 2emvA2 SER 26 HB3 -0.09 0.04 0.08 -0.04 3.93 3.92 2emvA2 GLN 27 H -0.21 0.20 -0.66 -0.55 8.47 7.25 2emvA2 GLN 27 HA -0.11 0.09 0.44 -0.75 4.36 4.02 2emvA2 GLN 27 HB2 -0.01 0.06 0.16 -0.04 2.15 2.32 2emvA2 GLN 27 HB3 0.15 0.03 0.06 -0.04 2.02 2.21 2emvA2 GLN 27 HG2 -0.05 -0.08 0.01 -0.04 2.40 2.24 2emvA2 GLN 27 HG3 0.05 -0.23 0.13 -0.04 2.39 2.30 2emvA2 GLN 27 HE21 0.05 -0.06 0.04 -0.04 6.97 6.95 2emvA2 GLN 27 HE22 0.04 0.07 0.01 -0.04 7.69 7.77 2emvA2 LEU 28 H -0.49 0.33 -0.01 -0.55 8.37 7.65 2emvA2 LEU 28 HA -2.28 0.04 0.30 -0.75 4.35 1.65 2emvA2 LEU 28 HB2 -0.25 -0.02 -0.16 -0.04 1.64 1.17 2emvA2 LEU 28 HB3 -0.30 0.08 0.11 -0.04 1.64 1.49 2emvA2 LEU 28 HG -0.11 0.03 -0.40 -0.04 1.64 1.11 2emvA2 LEU 28 HD13 0.14 -0.04 -0.27 -0.04 0.93 0.72 2emvA2 LEU 28 HD23 0.11 -0.00 -0.25 -0.04 0.89 0.71 2emvA2 ILE 29 H -0.26 0.52 -0.06 -0.55 8.25 7.90 2emvA2 ILE 29 HA -0.09 0.01 0.29 -0.75 4.18 3.64 2emvA2 ILE 29 HB -0.12 0.10 0.03 -0.04 1.89 1.86 2emvA2 ILE 29 HG12 -0.07 0.02 -0.01 -0.04 1.49 1.38 2emvA2 ILE 29 HG13 -0.14 0.04 -0.06 -0.04 1.21 1.01 2emvA2 ILE 29 HG23 -0.06 -0.00 -0.10 -0.04 0.93 0.73 2emvA2 ILE 29 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 2emvA2 VAL 30 H -0.16 0.37 -0.45 -0.55 8.24 7.45 2emvA2 VAL 30 HA -0.05 0.01 0.40 -0.75 4.13 3.73 2emvA2 VAL 30 HB -0.08 0.23 0.15 -0.04 2.12 2.38 2emvA2 VAL 30 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 2emvA2 VAL 30 HG23 -0.06 0.05 0.09 -0.04 0.95 0.99 2emvA2 HIS 31 H -0.14 0.51 -0.15 -0.55 8.41 8.09 2emvA2 HIS 31 HA 0.04 0.05 0.51 -0.75 4.63 4.48 2emvA2 HIS 31 HB2 0.21 -0.00 0.11 -0.04 3.26 3.54 2emvA2 HIS 31 HB3 -0.20 0.10 0.14 -0.04 3.20 3.21 2emvA2 HIS 31 HD2 0.27 -0.08 -0.15 -0.04 6.97 6.97 2emvA2 HIS 31 HE1 0.13 0.04 0.02 -0.04 7.75 7.89 2emvA2 GLN 32 H -0.03 0.48 -0.35 -0.55 8.47 8.02 2emvA2 GLN 32 HA 0.07 0.02 0.60 -0.75 4.36 4.30 2emvA2 GLN 32 HB2 -0.02 0.20 0.12 -0.04 2.15 2.41 2emvA2 GLN 32 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 2emvA2 GLN 32 HG2 0.06 -0.10 -0.06 -0.04 2.40 2.25 2emvA2 GLN 32 HG3 0.01 0.08 -0.25 -0.04 2.39 2.18 2emvA2 GLN 32 HE21 0.00 -0.15 0.00 -0.04 6.97 6.78 2emvA2 GLN 32 HE22 0.01 0.07 -0.01 -0.04 7.69 7.71 2emvA2 ARG 33 H -0.04 0.41 -0.15 -0.55 8.46 8.13 2emvA2 ARG 33 HA -0.02 0.02 0.35 -0.75 4.34 3.94 2emvA2 ARG 33 HB2 -0.03 0.13 0.15 -0.04 1.90 2.10 2emvA2 ARG 33 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 2emvA2 ARG 33 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 2emvA2 ARG 33 HG3 -0.04 0.12 0.17 -0.04 1.67 1.89 2emvA2 ARG 33 HD2 -0.03 0.04 0.11 -0.04 3.22 3.31 2emvA2 ARG 33 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.17 2emvA2 THR 34 H -0.09 0.20 -0.38 -0.55 8.28 7.46 2emvA2 THR 34 HA -0.07 0.06 0.44 -0.75 4.39 4.07 2emvA2 THR 34 HB -0.10 -0.01 0.07 -0.04 4.32 4.24 2emvA2 THR 34 HG23 -0.33 0.01 -0.00 -0.04 1.22 0.85 2emvA2 HIS 35 H -0.06 0.11 -0.26 -0.55 8.41 7.66 2emvA2 HIS 35 HA -0.05 0.02 0.38 -0.75 4.63 4.23 2emvA2 HIS 35 HB2 -0.07 0.02 0.21 -0.04 3.26 3.38 2emvA2 HIS 35 HB3 -0.03 0.04 -0.04 -0.04 3.20 3.12 2emvA2 HIS 35 HD2 -0.28 0.13 0.04 -0.04 6.97 6.81 2emvA2 HIS 35 HE1 0.03 0.07 -0.14 -0.04 7.75 7.66 2emvA2 SER 36 H 0.04 0.51 -0.21 -0.55 8.46 8.25 2emvA2 SER 36 HA 0.02 -0.06 0.27 -0.75 4.49 3.97 2emvA2 SER 36 HB2 -0.00 0.19 0.10 -0.04 3.95 4.20 2emvA2 SER 36 HB3 0.00 -0.06 -0.01 -0.04 3.93 3.82 2emvA2 GLY 37 H -0.01 0.15 -0.49 -0.55 8.43 7.54 2emvA2 GLY 37 HA2 -0.00 -0.07 0.33 -0.51 4.01 3.76 2emvA2 GLY 37 HA3 -0.01 -0.09 0.37 -0.51 4.01 3.77 2emvA2 GLU 38 H -0.01 0.01 0.10 -0.55 8.60 8.16 2emvA2 GLU 38 HA 0.01 0.01 0.49 -0.75 4.29 4.05 2emvA2 GLU 38 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2emvA2 GLU 38 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 2emvA2 GLU 38 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 2emvA2 GLU 38 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2emvA2 SER 39 H 0.02 0.18 0.25 -0.55 8.46 8.36 2emvA2 SER 39 HA 0.04 0.05 0.46 -0.75 4.49 4.28 2emvA2 SER 39 HB2 0.03 0.32 -0.10 -0.04 3.95 4.15 2emvA2 SER 39 HB3 0.02 -0.05 -0.08 -0.04 3.93 3.78 2emvA2 GLY 40 H 0.02 0.24 0.17 -0.55 8.43 8.31 2emvA2 GLY 40 HA2 0.01 0.07 0.48 -0.51 4.01 4.06 2emvA2 GLY 40 HA3 0.02 0.06 0.38 -0.51 4.01 3.95 2emvA2 PRO 41 HA 0.01 0.04 0.46 -0.51 4.44 4.44 2emvA2 PRO 41 HB2 0.01 0.10 -0.06 -0.04 2.28 2.29 2emvA2 PRO 41 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2emvA2 PRO 41 HG2 0.01 0.04 -0.00 -0.04 2.03 2.04 2emvA2 PRO 41 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 2emvA2 PRO 41 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 2emvA2 PRO 41 HD3 0.01 0.13 0.19 -0.04 3.65 3.93 2emvA2 SER 42 H 0.00 0.09 0.15 -0.55 8.46 8.16 2emvA2 SER 42 HA 0.00 0.06 0.50 -0.75 4.49 4.30 2emvA2 SER 42 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 2emvA2 SER 42 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 2emvA2 SER 43 H 0.01 0.14 0.26 -0.55 8.46 8.32 2emvA2 SER 43 HA 0.01 0.16 0.83 -0.75 4.49 4.73 2emvA2 SER 43 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 2emvA2 SER 43 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 2emvA2 GLY 44 H 0.01 0.05 0.06 -0.55 8.43 8.00 2emvA2 GLY 44 HA2 0.01 0.04 0.08 -0.51 4.01 3.63 2emvA2 GLY 44 HA3 0.01 0.21 0.52 -0.51 4.01 4.24