============================================================================= 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 -8.448 7.613 -5.370 -99.200 -91.000 PHE 20 1.000 -3.348 3.055 -0.035 -99.200 -91.000 PHE 22 1.000 -12.638 8.634 0.566 -99.200 -91.000 HIS 29 0.900 1.530 2.260 -0.141 -99.200 -91.000 HIS 33 0.900 6.490 3.380 -2.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em1A4 GLY 1 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.67 2em1A4 GLY 1 HA3 -0.00 -0.07 0.16 -0.51 4.01 3.59 2em1A4 SER 2 H -0.00 0.13 0.10 -0.55 8.46 8.13 2em1A4 SER 2 HA -0.01 0.01 0.33 -0.75 4.49 4.07 2em1A4 SER 2 HB2 -0.00 0.25 -0.11 -0.04 3.95 4.05 2em1A4 SER 2 HB3 -0.00 -0.05 0.22 -0.04 3.93 4.05 2em1A4 SER 3 H -0.01 -0.00 -0.11 -0.55 8.46 7.80 2em1A4 SER 3 HA -0.01 0.14 0.62 -0.75 4.49 4.49 2em1A4 SER 3 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.85 2em1A4 SER 3 HB3 -0.01 0.00 -0.08 -0.04 3.93 3.81 2em1A4 GLY 4 H -0.01 0.09 0.04 -0.55 8.43 8.00 2em1A4 GLY 4 HA2 -0.02 0.21 0.76 -0.51 4.01 4.46 2em1A4 GLY 4 HA3 -0.02 -0.04 0.39 -0.51 4.01 3.84 2em1A4 SER 5 H -0.02 0.13 0.15 -0.55 8.46 8.17 2em1A4 SER 5 HA -0.03 0.17 0.79 -0.75 4.49 4.67 2em1A4 SER 5 HB2 -0.04 -0.01 -0.05 -0.04 3.95 3.81 2em1A4 SER 5 HB3 -0.03 -0.00 0.00 -0.04 3.93 3.86 2em1A4 SER 6 H -0.02 0.16 0.05 -0.55 8.46 8.10 2em1A4 SER 6 HA -0.01 0.14 0.76 -0.75 4.49 4.62 2em1A4 SER 6 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2em1A4 SER 6 HB3 -0.01 -0.02 0.19 -0.04 3.93 4.05 2em1A4 GLY 7 H -0.02 0.28 0.10 -0.55 8.43 8.25 2em1A4 GLY 7 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 2em1A4 GLY 7 HA3 -0.02 0.18 0.86 -0.51 4.01 4.51 2em1A4 GLU 8 H -0.02 0.22 0.13 -0.55 8.60 8.38 2em1A4 GLU 8 HA -0.02 0.15 0.79 -0.75 4.29 4.45 2em1A4 GLU 8 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.05 2em1A4 GLU 8 HB3 -0.03 0.04 -0.06 -0.04 1.99 1.90 2em1A4 GLU 8 HG2 -0.02 0.09 -0.09 -0.04 2.34 2.27 2em1A4 GLU 8 HG3 -0.02 -0.13 -0.52 -0.04 2.34 1.64 2em1A4 LYS 9 H -0.02 0.19 0.04 -0.55 8.42 8.07 2em1A4 LYS 9 HA 0.00 0.25 0.94 -0.75 4.32 4.76 2em1A4 LYS 9 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 2em1A4 LYS 9 HB3 0.07 0.15 0.04 -0.04 1.79 2.00 2em1A4 LYS 9 HG2 0.03 -0.06 -0.80 -0.04 1.46 0.60 2em1A4 LYS 9 HG3 -0.02 0.04 -0.35 -0.04 1.46 1.09 2em1A4 LYS 9 HD2 -0.06 0.03 -0.19 -0.04 1.69 1.43 2em1A4 LYS 9 HD3 -0.09 -0.09 -0.40 -0.04 1.68 1.05 2em1A4 LYS 9 HE2 -0.03 -0.11 -0.14 -0.04 2.99 2.68 2em1A4 LYS 9 HE3 -0.05 0.07 -0.15 -0.04 2.99 2.82 2em1A4 PRO 10 HA -0.16 0.08 0.37 -0.51 4.44 4.22 2em1A4 PRO 10 HB2 -0.57 -0.01 0.09 -0.04 2.28 1.75 2em1A4 PRO 10 HB3 -0.17 0.01 0.11 -0.04 2.02 1.92 2em1A4 PRO 10 HG2 0.07 0.06 0.02 -0.04 2.03 2.14 2em1A4 PRO 10 HG3 -0.05 0.02 0.11 -0.04 2.03 2.07 2em1A4 PRO 10 HD2 0.06 0.12 0.37 -0.04 3.68 4.18 2em1A4 PRO 10 HD3 -0.04 0.22 0.19 -0.04 3.65 3.98 2em1A4 TYR 11 H 0.12 0.14 -0.86 -0.55 8.29 7.14 2em1A4 TYR 11 HA 0.05 0.15 0.83 -0.75 4.56 4.84 2em1A4 TYR 11 HB2 0.13 0.09 -0.14 -0.04 3.06 3.10 2em1A4 TYR 11 HB3 0.09 -0.05 -0.16 -0.04 2.98 2.82 2em1A4 TYR 11 HD2 0.01 0.09 -0.25 -0.04 7.15 6.95 2em1A4 TYR 11 HE2 -0.03 0.06 -0.02 -0.04 6.85 6.82 2em1A4 SER 12 H 0.11 0.25 0.08 -0.55 8.46 8.36 2em1A4 SER 12 HA 0.18 0.10 1.06 -0.75 4.49 5.08 2em1A4 SER 12 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 2em1A4 SER 12 HB3 0.04 0.14 0.19 -0.04 3.93 4.26 2em1A4 CYS 13 H 0.18 0.39 0.13 -0.55 8.50 8.65 2em1A4 CYS 13 HA 0.17 0.08 0.42 -0.75 4.58 4.50 2em1A4 CYS 13 HB2 0.40 0.10 -0.01 -0.04 2.97 3.41 2em1A4 CYS 13 HB3 0.23 -0.08 -0.02 -0.04 2.97 3.05 2em1A4 ASN 14 H 0.07 -0.05 0.19 -0.55 8.53 8.21 2em1A4 ASN 14 HA 0.03 0.27 0.86 -0.75 4.76 5.17 2em1A4 ASN 14 HB2 0.03 0.02 -0.03 -0.04 2.88 2.86 2em1A4 ASN 14 HB3 0.01 -0.00 0.00 -0.04 2.79 2.76 2em1A4 ASN 14 HD21 -0.01 0.03 -0.16 -0.04 7.03 6.85 2em1A4 ASN 14 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 2em1A4 GLU 15 H -0.05 -0.11 0.15 -0.55 8.60 8.05 2em1A4 GLU 15 HA -0.11 0.14 0.39 -0.75 4.29 3.95 2em1A4 GLU 15 HB2 -0.94 -0.14 0.17 -0.04 2.09 1.14 2em1A4 GLU 15 HB3 -0.39 0.13 0.07 -0.04 1.99 1.75 2em1A4 GLU 15 HG2 -0.10 0.01 0.10 -0.04 2.34 2.32 2em1A4 GLU 15 HG3 -0.13 -0.11 0.15 -0.04 2.34 2.20 2em1A4 CYS 16 H -0.19 -0.07 -0.03 -0.55 8.50 7.66 2em1A4 CYS 16 HA -0.01 0.23 0.74 -0.75 4.58 4.80 2em1A4 CYS 16 HB2 0.12 0.05 0.03 -0.04 2.97 3.13 2em1A4 CYS 16 HB3 0.11 -0.02 0.01 -0.04 2.97 3.04 2em1A4 GLY 17 H 0.15 -0.21 -0.26 -0.55 8.43 7.57 2em1A4 GLY 17 HA2 0.06 0.11 0.11 -0.51 4.01 3.78 2em1A4 GLY 17 HA3 0.05 0.28 0.77 -0.51 4.01 4.61 2em1A4 LYS 18 H 0.05 0.35 0.19 -0.55 8.42 8.46 2em1A4 LYS 18 HA -0.10 0.13 0.42 -0.75 4.32 4.02 2em1A4 LYS 18 HB2 -0.14 0.25 -0.16 -0.04 1.87 1.78 2em1A4 LYS 18 HB3 -0.22 -0.13 -0.11 -0.04 1.79 1.29 2em1A4 LYS 18 HG2 -1.09 0.17 0.07 -0.04 1.46 0.57 2em1A4 LYS 18 HG3 -0.38 -0.06 0.22 -0.04 1.46 1.20 2em1A4 LYS 18 HD2 -0.11 0.07 0.04 -0.04 1.69 1.65 2em1A4 LYS 18 HD3 -0.48 -0.04 -0.00 -0.04 1.68 1.12 2em1A4 LYS 18 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2em1A4 LYS 18 HE3 -0.47 0.03 0.06 -0.04 2.99 2.57 2em1A4 ALA 19 H -0.41 0.21 0.21 -0.55 8.40 7.87 2em1A4 ALA 19 HA -0.01 0.26 1.16 -0.75 4.34 5.00 2em1A4 ALA 19 HB3 -0.11 0.00 0.02 -0.04 1.41 1.27 2em1A4 PHE 20 H 0.12 0.55 0.32 -0.55 8.34 8.78 2em1A4 PHE 20 HA 0.01 0.04 0.60 -0.75 4.62 4.51 2em1A4 PHE 20 HB2 0.08 0.03 -0.14 -0.04 3.15 3.08 2em1A4 PHE 20 HB3 0.01 -0.08 0.01 -0.04 3.06 2.95 2em1A4 PHE 20 HD2 -0.00 -0.09 -0.31 -0.04 7.28 6.83 2em1A4 PHE 20 HE2 -0.25 -0.06 -0.10 -0.04 7.38 6.92 2em1A4 PHE 20 HZ -0.33 -0.01 -0.01 -0.04 7.32 6.92 2em1A4 THR 21 H 0.14 0.14 0.16 -0.55 8.28 8.17 2em1A4 THR 21 HA 0.02 0.15 0.67 -0.75 4.39 4.47 2em1A4 THR 21 HB 0.03 -0.04 0.11 -0.04 4.32 4.37 2em1A4 THR 21 HG23 -0.34 0.02 0.04 -0.04 1.22 0.89 2em1A4 PHE 22 H 0.14 0.04 0.03 -0.55 8.34 7.99 2em1A4 PHE 22 HA -0.31 0.30 0.90 -0.75 4.62 4.75 2em1A4 PHE 22 HB2 -0.06 -0.03 0.04 -0.04 3.15 3.06 2em1A4 PHE 22 HB3 -0.15 -0.10 0.02 -0.04 3.06 2.80 2em1A4 PHE 22 HD2 -0.03 -0.06 0.01 -0.04 7.28 7.16 2em1A4 PHE 22 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 2em1A4 PHE 22 HZ 0.02 0.03 0.00 -0.04 7.32 7.33 2em1A4 LYS 23 H -0.44 0.23 0.10 -0.55 8.42 7.76 2em1A4 LYS 23 HA -0.54 0.15 0.33 -0.75 4.32 3.51 2em1A4 LYS 23 HB2 -0.27 0.10 0.11 -0.04 1.87 1.78 2em1A4 LYS 23 HB3 -0.12 -0.08 0.16 -0.04 1.79 1.70 2em1A4 LYS 23 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.41 2em1A4 LYS 23 HG3 -0.07 -0.06 -0.19 -0.04 1.46 1.11 2em1A4 LYS 23 HD2 0.26 0.04 -0.01 -0.04 1.69 1.94 2em1A4 LYS 23 HD3 0.10 0.05 -0.03 -0.04 1.68 1.75 2em1A4 LYS 23 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.88 2em1A4 LYS 23 HE3 0.14 -0.05 -0.04 -0.04 2.99 3.00 2em1A4 SER 24 H -0.10 0.15 -0.01 -0.55 8.46 7.96 2em1A4 SER 24 HA -0.08 0.10 0.33 -0.75 4.49 4.08 2em1A4 SER 24 HB2 -0.07 -0.05 0.04 -0.04 3.95 3.82 2em1A4 SER 24 HB3 -0.07 0.09 0.01 -0.04 3.93 3.92 2em1A4 GLN 25 H -0.04 0.04 -0.44 -0.55 8.47 7.49 2em1A4 GLN 25 HA -0.04 0.06 0.36 -0.75 4.36 3.99 2em1A4 GLN 25 HB2 0.17 0.12 0.08 -0.04 2.15 2.47 2em1A4 GLN 25 HB3 0.33 0.06 0.08 -0.04 2.02 2.44 2em1A4 GLN 25 HG2 0.09 0.05 0.03 -0.04 2.40 2.53 2em1A4 GLN 25 HG3 0.13 -0.10 0.01 -0.04 2.39 2.39 2em1A4 GLN 25 HE21 0.11 0.03 0.02 -0.04 6.97 7.09 2em1A4 GLN 25 HE22 0.16 0.04 0.03 -0.04 7.69 7.88 2em1A4 LEU 26 H -0.32 0.46 -0.21 -0.55 8.37 7.75 2em1A4 LEU 26 HA -1.72 0.04 0.41 -0.75 4.35 2.33 2em1A4 LEU 26 HB2 -0.21 -0.00 -0.08 -0.04 1.64 1.30 2em1A4 LEU 26 HB3 -0.18 0.12 0.10 -0.04 1.64 1.64 2em1A4 LEU 26 HG -0.04 -0.01 -0.29 -0.04 1.64 1.26 2em1A4 LEU 26 HD13 0.06 -0.01 -0.20 -0.04 0.93 0.74 2em1A4 LEU 26 HD23 0.18 0.00 -0.21 -0.04 0.89 0.82 2em1A4 ILE 27 H -0.20 0.51 -0.17 -0.55 8.25 7.85 2em1A4 ILE 27 HA -0.07 0.03 0.41 -0.75 4.18 3.80 2em1A4 ILE 27 HB -0.08 0.11 0.12 -0.04 1.89 2.00 2em1A4 ILE 27 HG12 -0.10 0.07 -0.41 -0.04 1.49 1.01 2em1A4 ILE 27 HG13 -0.05 -0.03 -0.10 -0.04 1.21 1.00 2em1A4 ILE 27 HG23 -0.04 -0.00 -0.04 -0.04 0.93 0.81 2em1A4 ILE 27 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.67 2em1A4 VAL 28 H -0.13 0.53 -0.08 -0.55 8.24 8.01 2em1A4 VAL 28 HA -0.05 0.06 0.42 -0.75 4.13 3.80 2em1A4 VAL 28 HB -0.03 0.10 0.10 -0.04 2.12 2.25 2em1A4 VAL 28 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 2em1A4 VAL 28 HG23 -0.04 0.00 0.00 -0.04 0.95 0.87 2em1A4 HIS 29 H -0.12 0.32 -0.28 -0.55 8.41 7.78 2em1A4 HIS 29 HA -0.03 0.10 0.51 -0.75 4.63 4.45 2em1A4 HIS 29 HB2 0.26 0.01 0.09 -0.04 3.26 3.57 2em1A4 HIS 29 HB3 -0.39 0.08 0.13 -0.04 3.20 2.97 2em1A4 HIS 29 HD2 0.17 0.03 -0.23 -0.04 6.97 6.89 2em1A4 HIS 29 HE1 0.20 0.08 -0.07 -0.04 7.75 7.91 2em1A4 LYS 30 H -0.06 0.37 -0.33 -0.55 8.42 7.84 2em1A4 LYS 30 HA 0.04 -0.01 0.54 -0.75 4.32 4.13 2em1A4 LYS 30 HB2 -0.01 0.12 0.21 -0.04 1.87 2.14 2em1A4 LYS 30 HB3 0.04 -0.06 0.02 -0.04 1.79 1.76 2em1A4 LYS 30 HG2 0.20 -0.14 0.04 -0.04 1.46 1.52 2em1A4 LYS 30 HG3 0.08 0.22 0.00 -0.04 1.46 1.73 2em1A4 LYS 30 HD2 0.04 0.00 -0.08 -0.04 1.69 1.61 2em1A4 LYS 30 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.70 2em1A4 LYS 30 HE2 0.10 -0.13 0.01 -0.04 2.99 2.93 2em1A4 LYS 30 HE3 0.11 0.00 -0.10 -0.04 2.99 2.96 2em1A4 GLY 31 H -0.10 0.40 -0.26 -0.55 8.43 7.93 2em1A4 GLY 31 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.80 2em1A4 GLY 31 HA3 -0.08 0.08 0.29 -0.51 4.01 3.79 2em1A4 VAL 32 H -0.28 0.19 -0.55 -0.55 8.24 7.04 2em1A4 VAL 32 HA -0.16 0.03 0.33 -0.75 4.13 3.57 2em1A4 VAL 32 HB -0.24 -0.04 0.05 -0.04 2.12 1.85 2em1A4 VAL 32 HG13 -0.22 0.03 0.07 -0.04 0.97 0.81 2em1A4 VAL 32 HG23 -1.07 -0.05 -0.04 -0.04 0.95 -0.25 2em1A4 HIS 33 H -0.51 0.24 -0.31 -0.55 8.41 7.29 2em1A4 HIS 33 HA -0.03 0.10 0.59 -0.75 4.63 4.53 2em1A4 HIS 33 HB2 -0.03 -0.00 0.09 -0.04 3.26 3.27 2em1A4 HIS 33 HB3 -0.02 -0.01 0.05 -0.04 3.20 3.18 2em1A4 HIS 33 HD2 -0.07 -0.04 0.16 -0.04 6.97 6.98 2em1A4 HIS 33 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.65 2em1A4 THR 34 H 0.02 0.34 0.03 -0.55 8.28 8.12 2em1A4 THR 34 HA 0.03 -0.09 0.33 -0.75 4.39 3.90 2em1A4 THR 34 HB -0.00 -0.06 0.01 -0.04 4.32 4.23 2em1A4 THR 34 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 2em1A4 GLY 35 H 0.01 0.06 0.10 -0.55 8.43 8.06 2em1A4 GLY 35 HA2 0.00 -0.08 0.37 -0.51 4.01 3.79 2em1A4 GLY 35 HA3 -0.00 0.16 0.89 -0.51 4.01 4.55 2em1A4 VAL 36 H 0.01 0.30 -0.06 -0.55 8.24 7.94 2em1A4 VAL 36 HA 0.01 -0.08 0.43 -0.75 4.13 3.73 2em1A4 VAL 36 HB 0.02 0.13 0.11 -0.04 2.12 2.34 2em1A4 VAL 36 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2em1A4 VAL 36 HG23 0.00 -0.01 0.07 -0.04 0.95 0.98 2em1A4 LYS 37 H 0.01 0.13 0.25 -0.55 8.42 8.26 2em1A4 LYS 37 HA 0.01 0.20 0.76 -0.75 4.32 4.54 2em1A4 LYS 37 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 2em1A4 LYS 37 HB3 0.01 0.00 -0.08 -0.04 1.79 1.68 2em1A4 LYS 37 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 2em1A4 LYS 37 HG3 0.01 0.21 -0.43 -0.04 1.46 1.20 2em1A4 LYS 37 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2em1A4 LYS 37 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 2em1A4 LYS 37 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 2em1A4 LYS 37 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2em1A4 PRO 38 HA 0.01 0.04 0.45 -0.51 4.44 4.43 2em1A4 PRO 38 HB2 0.00 0.05 0.12 -0.04 2.28 2.42 2em1A4 PRO 38 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2em1A4 PRO 38 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 2em1A4 PRO 38 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 2em1A4 PRO 38 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 2em1A4 PRO 38 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 2em1A4 SER 39 H 0.00 0.25 0.34 -0.55 8.46 8.51 2em1A4 SER 39 HA 0.00 0.00 0.35 -0.75 4.49 4.09 2em1A4 SER 39 HB2 0.00 0.05 0.18 -0.04 3.95 4.15 2em1A4 SER 39 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2em1A4 GLY 40 H 0.00 0.17 0.23 -0.55 8.43 8.28 2em1A4 GLY 40 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 2em1A4 GLY 40 HA3 0.00 0.15 0.39 -0.51 4.01 4.05 2em1A4 PRO 41 HA 0.00 0.02 0.49 -0.51 4.44 4.44 2em1A4 PRO 41 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 2em1A4 PRO 41 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2em1A4 PRO 41 HG2 0.00 0.07 0.05 -0.04 2.03 2.11 2em1A4 PRO 41 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2em1A4 PRO 41 HD2 0.00 0.16 0.22 -0.04 3.68 4.02 2em1A4 PRO 41 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2em1A4 SER 42 H 0.00 0.10 0.17 -0.55 8.46 8.19 2em1A4 SER 42 HA 0.00 0.02 0.33 -0.75 4.49 4.08 2em1A4 SER 42 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2em1A4 SER 42 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 2em1A4 SER 43 H 0.00 0.03 -0.44 -0.55 8.46 7.51 2em1A4 SER 43 HA 0.00 0.07 0.30 -0.75 4.49 4.11 2em1A4 SER 43 HB2 0.00 -0.08 0.06 -0.04 3.95 3.89 2em1A4 SER 43 HB3 0.00 -0.00 -0.09 -0.04 3.93 3.80 2em1A4 GLY 44 H 0.00 0.18 0.09 -0.55 8.43 8.16 2em1A4 GLY 44 HA2 0.00 0.23 0.71 -0.51 4.01 4.44 2em1A4 GLY 44 HA3 0.00 0.04 0.18 -0.51 4.01 3.73