============================================================================= 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 -8.547 7.566 -5.283 -99.200 -91.000 PHE 20 1.000 -3.356 2.935 0.044 -99.200 -91.000 PHE 22 1.000 -12.519 8.591 1.005 -99.200 -91.000 HIS 29 0.900 1.468 2.293 0.147 -99.200 -91.000 HIS 33 0.900 6.150 3.426 -2.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em1A5 GLY 1 HA2 -0.00 -0.11 0.22 -0.51 4.01 3.61 2em1A5 GLY 1 HA3 -0.00 0.02 0.21 -0.51 4.01 3.72 2em1A5 SER 2 H -0.00 0.04 0.14 -0.55 8.46 8.08 2em1A5 SER 2 HA -0.00 0.23 0.84 -0.75 4.49 4.81 2em1A5 SER 2 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 2em1A5 SER 2 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 2em1A5 SER 3 H -0.01 -0.05 0.07 -0.55 8.46 7.92 2em1A5 SER 3 HA -0.02 0.03 0.48 -0.75 4.49 4.24 2em1A5 SER 3 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.98 2em1A5 SER 3 HB3 -0.01 0.04 0.04 -0.04 3.93 3.95 2em1A5 GLY 4 H -0.02 0.05 0.03 -0.55 8.43 7.95 2em1A5 GLY 4 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.81 2em1A5 GLY 4 HA3 -0.01 0.18 0.51 -0.51 4.01 4.19 2em1A5 SER 5 H -0.02 0.13 0.13 -0.55 8.46 8.16 2em1A5 SER 5 HA -0.01 0.17 0.86 -0.75 4.49 4.76 2em1A5 SER 5 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.86 2em1A5 SER 5 HB3 -0.02 0.09 -0.03 -0.04 3.93 3.93 2em1A5 SER 6 H -0.00 0.01 0.15 -0.55 8.46 8.07 2em1A5 SER 6 HA -0.00 0.22 0.84 -0.75 4.49 4.80 2em1A5 SER 6 HB2 -0.00 0.05 0.04 -0.04 3.95 4.00 2em1A5 SER 6 HB3 0.00 -0.12 0.18 -0.04 3.93 3.96 2em1A5 GLY 7 H 0.00 -0.05 0.12 -0.55 8.43 7.95 2em1A5 GLY 7 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 2em1A5 GLY 7 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2em1A5 GLU 8 H 0.01 0.16 0.13 -0.55 8.60 8.35 2em1A5 GLU 8 HA -0.00 0.19 0.86 -0.75 4.29 4.58 2em1A5 GLU 8 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.07 2em1A5 GLU 8 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.91 2em1A5 GLU 8 HG2 -0.00 0.23 -0.25 -0.04 2.34 2.27 2em1A5 GLU 8 HG3 -0.00 -0.05 -0.15 -0.04 2.34 2.09 2em1A5 LYS 9 H 0.01 0.19 0.03 -0.55 8.42 8.10 2em1A5 LYS 9 HA 0.07 0.20 0.77 -0.75 4.32 4.61 2em1A5 LYS 9 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 2em1A5 LYS 9 HB3 0.12 0.16 0.01 -0.04 1.79 2.04 2em1A5 LYS 9 HG2 0.10 -0.08 -0.78 -0.04 1.46 0.66 2em1A5 LYS 9 HG3 0.04 -0.00 -0.29 -0.04 1.46 1.16 2em1A5 LYS 9 HD2 -0.04 0.05 -0.13 -0.04 1.69 1.53 2em1A5 LYS 9 HD3 -0.07 -0.04 -0.40 -0.04 1.68 1.12 2em1A5 LYS 9 HE2 0.02 -0.07 -0.12 -0.04 2.99 2.78 2em1A5 LYS 9 HE3 -0.01 0.02 -0.14 -0.04 2.99 2.81 2em1A5 PRO 10 HA -0.12 0.08 0.35 -0.51 4.44 4.24 2em1A5 PRO 10 HB2 -0.49 -0.01 0.10 -0.04 2.28 1.84 2em1A5 PRO 10 HB3 -0.14 0.02 0.11 -0.04 2.02 1.97 2em1A5 PRO 10 HG2 0.14 0.04 0.02 -0.04 2.03 2.18 2em1A5 PRO 10 HG3 -0.00 0.02 0.12 -0.04 2.03 2.12 2em1A5 PRO 10 HD2 0.15 0.09 0.36 -0.04 3.68 4.25 2em1A5 PRO 10 HD3 0.02 0.32 0.30 -0.04 3.65 4.24 2em1A5 TYR 11 H 0.18 0.12 -0.88 -0.55 8.29 7.16 2em1A5 TYR 11 HA 0.06 0.16 0.88 -0.75 4.56 4.90 2em1A5 TYR 11 HB2 0.15 0.15 -0.11 -0.04 3.06 3.21 2em1A5 TYR 11 HB3 0.10 -0.04 -0.15 -0.04 2.98 2.84 2em1A5 TYR 11 HD2 0.01 0.08 -0.19 -0.04 7.15 7.01 2em1A5 TYR 11 HE2 -0.07 0.05 -0.02 -0.04 6.85 6.77 2em1A5 SER 12 H 0.11 0.25 0.10 -0.55 8.46 8.37 2em1A5 SER 12 HA 0.20 0.12 1.01 -0.75 4.49 5.06 2em1A5 SER 12 HB2 0.05 0.12 0.18 -0.04 3.95 4.26 2em1A5 SER 12 HB3 0.05 -0.04 0.02 -0.04 3.93 3.91 2em1A5 CYS 13 H 0.17 0.45 0.20 -0.55 8.50 8.77 2em1A5 CYS 13 HA 0.17 0.12 0.56 -0.75 4.58 4.68 2em1A5 CYS 13 HB2 0.42 0.10 -0.05 -0.04 2.97 3.41 2em1A5 CYS 13 HB3 0.24 -0.08 -0.05 -0.04 2.97 3.04 2em1A5 ASN 14 H 0.07 0.00 0.19 -0.55 8.53 8.25 2em1A5 ASN 14 HA 0.03 0.28 0.87 -0.75 4.76 5.18 2em1A5 ASN 14 HB2 0.03 0.02 -0.02 -0.04 2.88 2.88 2em1A5 ASN 14 HB3 0.01 0.00 0.01 -0.04 2.79 2.76 2em1A5 ASN 14 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2em1A5 ASN 14 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2em1A5 GLU 15 H -0.04 -0.09 0.14 -0.55 8.60 8.07 2em1A5 GLU 15 HA -0.10 0.13 0.39 -0.75 4.29 3.96 2em1A5 GLU 15 HB2 -0.83 -0.12 0.15 -0.04 2.09 1.25 2em1A5 GLU 15 HB3 -0.32 0.13 0.07 -0.04 1.99 1.82 2em1A5 GLU 15 HG2 -0.06 -0.00 0.11 -0.04 2.34 2.34 2em1A5 GLU 15 HG3 -0.08 -0.10 0.15 -0.04 2.34 2.27 2em1A5 CYS 16 H -0.23 -0.09 -0.05 -0.55 8.50 7.58 2em1A5 CYS 16 HA -0.03 0.25 0.79 -0.75 4.58 4.83 2em1A5 CYS 16 HB2 0.09 0.05 0.04 -0.04 2.97 3.10 2em1A5 CYS 16 HB3 -0.04 -0.02 -0.01 -0.04 2.97 2.86 2em1A5 GLY 17 H 0.10 -0.24 -0.28 -0.55 8.43 7.46 2em1A5 GLY 17 HA2 0.06 0.17 0.16 -0.51 4.01 3.90 2em1A5 GLY 17 HA3 0.04 0.27 0.76 -0.51 4.01 4.57 2em1A5 LYS 18 H 0.07 0.34 0.26 -0.55 8.42 8.53 2em1A5 LYS 18 HA -0.09 0.13 0.42 -0.75 4.32 4.03 2em1A5 LYS 18 HB2 -0.06 0.25 -0.17 -0.04 1.87 1.85 2em1A5 LYS 18 HB3 -0.05 -0.11 -0.11 -0.04 1.79 1.47 2em1A5 LYS 18 HG2 -1.12 0.17 0.10 -0.04 1.46 0.57 2em1A5 LYS 18 HG3 -0.37 -0.04 0.23 -0.04 1.46 1.23 2em1A5 LYS 18 HD2 -0.11 0.07 0.05 -0.04 1.69 1.66 2em1A5 LYS 18 HD3 -0.87 -0.03 -0.00 -0.04 1.68 0.73 2em1A5 LYS 18 HE2 -0.58 0.05 0.07 -0.04 2.99 2.49 2em1A5 LYS 18 HE3 -0.16 -0.00 0.05 -0.04 2.99 2.84 2em1A5 ALA 19 H -0.45 0.22 0.22 -0.55 8.40 7.84 2em1A5 ALA 19 HA 0.00 0.29 1.13 -0.75 4.34 5.01 2em1A5 ALA 19 HB3 -0.11 0.00 0.03 -0.04 1.41 1.30 2em1A5 PHE 20 H 0.14 0.54 0.30 -0.55 8.34 8.77 2em1A5 PHE 20 HA 0.04 0.02 0.58 -0.75 4.62 4.51 2em1A5 PHE 20 HB2 0.08 0.04 -0.14 -0.04 3.15 3.09 2em1A5 PHE 20 HB3 0.03 -0.11 -0.00 -0.04 3.06 2.94 2em1A5 PHE 20 HD2 0.01 -0.08 -0.31 -0.04 7.28 6.85 2em1A5 PHE 20 HE2 -0.22 -0.07 -0.10 -0.04 7.38 6.95 2em1A5 PHE 20 HZ -0.61 -0.01 -0.01 -0.04 7.32 6.64 2em1A5 THR 21 H 0.22 0.14 0.15 -0.55 8.28 8.24 2em1A5 THR 21 HA 0.17 0.13 0.60 -0.75 4.39 4.53 2em1A5 THR 21 HB 0.38 -0.02 0.07 -0.04 4.32 4.70 2em1A5 THR 21 HG23 0.14 0.02 0.05 -0.04 1.22 1.39 2em1A5 PHE 22 H 0.26 0.03 -0.01 -0.55 8.34 8.07 2em1A5 PHE 22 HA -0.35 0.30 0.92 -0.75 4.62 4.73 2em1A5 PHE 22 HB2 -0.07 -0.03 0.05 -0.04 3.15 3.06 2em1A5 PHE 22 HB3 -0.16 -0.11 0.02 -0.04 3.06 2.77 2em1A5 PHE 22 HD2 -0.04 -0.12 -0.13 -0.04 7.28 6.96 2em1A5 PHE 22 HE2 0.00 0.03 -0.02 -0.04 7.38 7.35 2em1A5 PHE 22 HZ 0.01 0.04 -0.00 -0.04 7.32 7.32 2em1A5 LYS 23 H -0.62 0.23 0.11 -0.55 8.42 7.59 2em1A5 LYS 23 HA -0.55 0.16 0.34 -0.75 4.32 3.52 2em1A5 LYS 23 HB2 -0.24 0.11 0.10 -0.04 1.87 1.80 2em1A5 LYS 23 HB3 -0.15 -0.06 0.16 -0.04 1.79 1.70 2em1A5 LYS 23 HG2 -0.03 -0.01 -0.18 -0.04 1.46 1.20 2em1A5 LYS 23 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.36 2em1A5 LYS 23 HD2 0.09 0.01 0.01 -0.04 1.69 1.75 2em1A5 LYS 23 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 2em1A5 LYS 23 HE2 0.12 0.02 -0.02 -0.04 2.99 3.06 2em1A5 LYS 23 HE3 0.37 -0.01 -0.01 -0.04 2.99 3.30 2em1A5 SER 24 H -0.07 0.14 -0.02 -0.55 8.46 7.97 2em1A5 SER 24 HA -0.06 0.10 0.34 -0.75 4.49 4.12 2em1A5 SER 24 HB2 -0.04 0.09 -0.02 -0.04 3.95 3.94 2em1A5 SER 24 HB3 -0.02 0.07 0.10 -0.04 3.93 4.04 2em1A5 GLN 25 H -0.04 0.05 -0.38 -0.55 8.47 7.56 2em1A5 GLN 25 HA -0.08 0.06 0.33 -0.75 4.36 3.92 2em1A5 GLN 25 HB2 0.10 0.12 0.05 -0.04 2.15 2.38 2em1A5 GLN 25 HB3 0.24 0.06 0.05 -0.04 2.02 2.34 2em1A5 GLN 25 HG2 -0.00 0.04 0.03 -0.04 2.40 2.43 2em1A5 GLN 25 HG3 0.04 -0.09 0.03 -0.04 2.39 2.34 2em1A5 GLN 25 HE21 0.24 -0.24 0.12 -0.04 6.97 7.05 2em1A5 GLN 25 HE22 0.14 0.07 0.07 -0.04 7.69 7.92 2em1A5 LEU 26 H -0.29 0.40 -0.45 -0.55 8.37 7.49 2em1A5 LEU 26 HA -1.45 0.05 0.43 -0.75 4.35 2.63 2em1A5 LEU 26 HB2 -0.13 -0.00 -0.10 -0.04 1.64 1.36 2em1A5 LEU 26 HB3 -0.12 0.17 0.12 -0.04 1.64 1.76 2em1A5 LEU 26 HG -0.01 -0.01 -0.32 -0.04 1.64 1.26 2em1A5 LEU 26 HD13 0.11 -0.01 -0.30 -0.04 0.93 0.68 2em1A5 LEU 26 HD23 0.20 0.01 -0.19 -0.04 0.89 0.86 2em1A5 ILE 27 H -0.16 0.51 -0.02 -0.55 8.25 8.03 2em1A5 ILE 27 HA -0.05 0.04 0.40 -0.75 4.18 3.81 2em1A5 ILE 27 HB -0.06 0.06 0.10 -0.04 1.89 1.95 2em1A5 ILE 27 HG12 -0.07 0.06 -0.28 -0.04 1.49 1.15 2em1A5 ILE 27 HG13 -0.03 -0.03 -0.08 -0.04 1.21 1.04 2em1A5 ILE 27 HG23 -0.03 -0.00 -0.04 -0.04 0.93 0.83 2em1A5 ILE 27 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2em1A5 VAL 28 H -0.12 0.56 -0.13 -0.55 8.24 7.99 2em1A5 VAL 28 HA -0.06 0.07 0.43 -0.75 4.13 3.82 2em1A5 VAL 28 HB -0.06 0.09 0.07 -0.04 2.12 2.17 2em1A5 VAL 28 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.85 2em1A5 VAL 28 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 2em1A5 HIS 29 H -0.13 0.33 -0.26 -0.55 8.41 7.81 2em1A5 HIS 29 HA -0.05 0.09 0.49 -0.75 4.63 4.40 2em1A5 HIS 29 HB2 0.13 -0.00 0.10 -0.04 3.26 3.46 2em1A5 HIS 29 HB3 -0.46 0.10 0.15 -0.04 3.20 2.95 2em1A5 HIS 29 HD2 0.18 0.02 -0.25 -0.04 6.97 6.88 2em1A5 HIS 29 HE1 0.20 0.07 -0.05 -0.04 7.75 7.93 2em1A5 LYS 30 H -0.06 0.37 -0.40 -0.55 8.42 7.77 2em1A5 LYS 30 HA 0.04 -0.00 0.54 -0.75 4.32 4.15 2em1A5 LYS 30 HB2 -0.00 0.13 0.19 -0.04 1.87 2.15 2em1A5 LYS 30 HB3 0.06 -0.06 0.05 -0.04 1.79 1.79 2em1A5 LYS 30 HG2 0.22 -0.15 0.04 -0.04 1.46 1.52 2em1A5 LYS 30 HG3 0.09 0.23 -0.02 -0.04 1.46 1.72 2em1A5 LYS 30 HD2 0.05 0.01 -0.07 -0.04 1.69 1.64 2em1A5 LYS 30 HD3 0.08 -0.02 0.01 -0.04 1.68 1.72 2em1A5 LYS 30 HE2 0.14 -0.19 0.03 -0.04 2.99 2.93 2em1A5 LYS 30 HE3 0.10 0.05 -0.08 -0.04 2.99 3.01 2em1A5 GLY 31 H -0.11 0.32 -0.38 -0.55 8.43 7.71 2em1A5 GLY 31 HA2 -0.06 0.01 0.44 -0.51 4.01 3.89 2em1A5 GLY 31 HA3 -0.08 0.09 0.32 -0.51 4.01 3.82 2em1A5 VAL 32 H -0.33 0.21 -0.54 -0.55 8.24 7.03 2em1A5 VAL 32 HA -0.16 0.06 0.36 -0.75 4.13 3.62 2em1A5 VAL 32 HB -0.22 -0.03 0.08 -0.04 2.12 1.90 2em1A5 VAL 32 HG13 -0.24 0.04 0.07 -0.04 0.97 0.81 2em1A5 VAL 32 HG23 -0.99 0.01 -0.11 -0.04 0.95 -0.18 2em1A5 HIS 33 H -0.42 0.23 -0.45 -0.55 8.41 7.21 2em1A5 HIS 33 HA -0.03 0.15 0.70 -0.75 4.63 4.69 2em1A5 HIS 33 HB2 -0.03 0.02 0.09 -0.04 3.26 3.30 2em1A5 HIS 33 HB3 -0.02 -0.00 0.06 -0.04 3.20 3.19 2em1A5 HIS 33 HD2 -0.04 0.09 -0.12 -0.04 6.97 6.85 2em1A5 HIS 33 HE1 -0.24 -0.06 -0.03 -0.04 7.75 7.37 2em1A5 THR 34 H 0.01 0.25 0.04 -0.55 8.28 8.04 2em1A5 THR 34 HA 0.03 -0.06 0.38 -0.75 4.39 3.99 2em1A5 THR 34 HB 0.00 -0.04 0.04 -0.04 4.32 4.28 2em1A5 THR 34 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2em1A5 GLY 35 H 0.01 0.12 0.11 -0.55 8.43 8.13 2em1A5 GLY 35 HA2 0.00 -0.07 0.35 -0.51 4.01 3.78 2em1A5 GLY 35 HA3 -0.00 0.19 0.90 -0.51 4.01 4.59 2em1A5 VAL 36 H 0.01 0.26 -0.08 -0.55 8.24 7.87 2em1A5 VAL 36 HA 0.01 0.01 0.56 -0.75 4.13 3.96 2em1A5 VAL 36 HB 0.01 0.10 0.08 -0.04 2.12 2.27 2em1A5 VAL 36 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2em1A5 VAL 36 HG23 0.00 0.01 0.01 -0.04 0.95 0.92 2em1A5 LYS 37 H 0.01 0.10 0.09 -0.55 8.42 8.07 2em1A5 LYS 37 HA 0.01 0.25 0.92 -0.75 4.32 4.75 2em1A5 LYS 37 HB2 0.01 -0.05 0.18 -0.04 1.87 1.96 2em1A5 LYS 37 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2em1A5 LYS 37 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.34 2em1A5 LYS 37 HG3 0.01 0.12 -0.23 -0.04 1.46 1.32 2em1A5 LYS 37 HD2 0.01 0.07 -0.13 -0.04 1.69 1.59 2em1A5 LYS 37 HD3 0.01 -0.15 -0.02 -0.04 1.68 1.48 2em1A5 LYS 37 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 2em1A5 LYS 37 HE3 0.00 -0.05 0.03 -0.04 2.99 2.94 2em1A5 PRO 38 HA 0.01 -0.00 0.45 -0.51 4.44 4.39 2em1A5 PRO 38 HB2 0.01 0.07 -0.11 -0.04 2.28 2.21 2em1A5 PRO 38 HB3 0.01 0.00 0.04 -0.04 2.02 2.04 2em1A5 PRO 38 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2em1A5 PRO 38 HG3 0.02 0.04 0.01 -0.04 2.03 2.07 2em1A5 PRO 38 HD2 0.02 0.14 0.16 -0.04 3.68 3.96 2em1A5 PRO 38 HD3 0.02 0.13 -0.20 -0.04 3.65 3.56 2em1A5 SER 39 H 0.01 0.08 0.18 -0.55 8.46 8.18 2em1A5 SER 39 HA 0.00 0.06 0.53 -0.75 4.49 4.33 2em1A5 SER 39 HB2 0.00 -0.06 0.20 -0.04 3.95 4.06 2em1A5 SER 39 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2em1A5 GLY 40 H 0.00 0.15 0.16 -0.55 8.43 8.20 2em1A5 GLY 40 HA2 0.00 0.18 0.82 -0.51 4.01 4.50 2em1A5 GLY 40 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 2em1A5 PRO 41 HA 0.00 0.09 0.44 -0.51 4.44 4.46 2em1A5 PRO 41 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2em1A5 PRO 41 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 2em1A5 PRO 41 HG2 -0.00 -0.04 0.15 -0.04 2.03 2.10 2em1A5 PRO 41 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2em1A5 PRO 41 HD2 -0.00 0.13 0.23 -0.04 3.68 4.00 2em1A5 PRO 41 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 2em1A5 SER 42 H -0.00 0.11 0.00 -0.55 8.46 8.03 2em1A5 SER 42 HA -0.00 0.13 0.76 -0.75 4.49 4.62 2em1A5 SER 42 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.94 2em1A5 SER 42 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2em1A5 SER 43 H -0.00 0.15 0.13 -0.55 8.46 8.19 2em1A5 SER 43 HA 0.00 0.14 0.75 -0.75 4.49 4.62 2em1A5 SER 43 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 2em1A5 SER 43 HB3 0.00 0.04 0.00 -0.04 3.93 3.93 2em1A5 GLY 44 H -0.00 0.22 0.05 -0.55 8.43 8.15 2em1A5 GLY 44 HA2 -0.00 0.22 0.64 -0.51 4.01 4.35 2em1A5 GLY 44 HA3 -0.00 0.07 0.10 -0.51 4.01 3.66