============================================================================= 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 -8.643 7.502 -5.312 -99.200 -91.000 PHE 20 1.000 -3.276 3.027 -0.192 -99.200 -91.000 PHE 22 1.000 -12.653 8.881 0.503 -99.200 -91.000 HIS 29 0.900 1.591 2.324 -0.057 -99.200 -91.000 HIS 33 0.900 6.273 3.380 -2.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em1A17 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.63 2em1A17 GLY 1 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.63 2em1A17 SER 2 H -0.00 0.21 0.13 -0.55 8.46 8.24 2em1A17 SER 2 HA -0.00 0.10 0.58 -0.75 4.49 4.41 2em1A17 SER 2 HB2 -0.00 -0.05 -0.06 -0.04 3.95 3.80 2em1A17 SER 2 HB3 -0.01 0.00 -0.00 -0.04 3.93 3.88 2em1A17 SER 3 H -0.00 0.27 0.03 -0.55 8.46 8.21 2em1A17 SER 3 HA -0.00 0.05 0.64 -0.75 4.49 4.42 2em1A17 SER 3 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.89 2em1A17 SER 3 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 2em1A17 GLY 4 H -0.01 0.12 0.08 -0.55 8.43 8.08 2em1A17 GLY 4 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 2em1A17 GLY 4 HA3 -0.01 0.04 0.42 -0.51 4.01 3.96 2em1A17 SER 5 H -0.01 0.08 0.18 -0.55 8.46 8.17 2em1A17 SER 5 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 2em1A17 SER 5 HB2 -0.00 0.03 -0.15 -0.04 3.95 3.78 2em1A17 SER 5 HB3 -0.00 0.16 0.19 -0.04 3.93 4.23 2em1A17 SER 6 H -0.01 -0.13 -0.13 -0.55 8.46 7.64 2em1A17 SER 6 HA -0.01 0.26 0.90 -0.75 4.49 4.88 2em1A17 SER 6 HB2 -0.01 0.05 -0.16 -0.04 3.95 3.78 2em1A17 SER 6 HB3 -0.01 -0.14 0.07 -0.04 3.93 3.80 2em1A17 GLY 7 H -0.01 -0.08 0.09 -0.55 8.43 7.88 2em1A17 GLY 7 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 2em1A17 GLY 7 HA3 -0.02 0.10 0.33 -0.51 4.01 3.91 2em1A17 GLU 8 H -0.02 0.14 0.16 -0.55 8.60 8.33 2em1A17 GLU 8 HA -0.02 0.21 0.91 -0.75 4.29 4.63 2em1A17 GLU 8 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 2em1A17 GLU 8 HB3 -0.03 0.06 -0.08 -0.04 1.99 1.91 2em1A17 GLU 8 HG2 -0.02 -0.11 -0.36 -0.04 2.34 1.81 2em1A17 GLU 8 HG3 -0.02 0.01 -0.08 -0.04 2.34 2.21 2em1A17 LYS 9 H -0.02 0.17 0.08 -0.55 8.42 8.09 2em1A17 LYS 9 HA 0.01 0.21 0.79 -0.75 4.32 4.58 2em1A17 LYS 9 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.92 2em1A17 LYS 9 HB3 0.07 0.12 0.05 -0.04 1.79 1.99 2em1A17 LYS 9 HG2 0.03 -0.07 -0.80 -0.04 1.46 0.58 2em1A17 LYS 9 HG3 -0.01 0.06 -0.25 -0.04 1.46 1.21 2em1A17 LYS 9 HD2 -0.07 0.05 -0.11 -0.04 1.69 1.51 2em1A17 LYS 9 HD3 -0.10 -0.09 -0.46 -0.04 1.68 0.98 2em1A17 LYS 9 HE2 -0.03 -0.12 -0.12 -0.04 2.99 2.68 2em1A17 LYS 9 HE3 -0.04 0.12 -0.11 -0.04 2.99 2.91 2em1A17 PRO 10 HA -0.16 0.07 0.36 -0.51 4.44 4.20 2em1A17 PRO 10 HB2 -0.58 -0.01 0.11 -0.04 2.28 1.76 2em1A17 PRO 10 HB3 -0.18 0.01 0.12 -0.04 2.02 1.93 2em1A17 PRO 10 HG2 0.03 0.07 0.03 -0.04 2.03 2.12 2em1A17 PRO 10 HG3 -0.05 0.01 0.13 -0.04 2.03 2.08 2em1A17 PRO 10 HD2 0.07 0.11 0.37 -0.04 3.68 4.19 2em1A17 PRO 10 HD3 -0.03 0.28 0.30 -0.04 3.65 4.16 2em1A17 TYR 11 H 0.12 0.14 -0.87 -0.55 8.29 7.12 2em1A17 TYR 11 HA 0.06 0.15 0.85 -0.75 4.56 4.86 2em1A17 TYR 11 HB2 0.14 0.10 -0.14 -0.04 3.06 3.11 2em1A17 TYR 11 HB3 0.10 -0.04 -0.16 -0.04 2.98 2.84 2em1A17 TYR 11 HD2 0.01 0.10 -0.22 -0.04 7.15 7.00 2em1A17 TYR 11 HE2 -0.02 0.06 -0.01 -0.04 6.85 6.84 2em1A17 SER 12 H 0.11 0.24 0.10 -0.55 8.46 8.36 2em1A17 SER 12 HA 0.17 0.13 1.06 -0.75 4.49 5.10 2em1A17 SER 12 HB2 0.04 -0.00 0.04 -0.04 3.95 3.99 2em1A17 SER 12 HB3 0.03 0.17 0.25 -0.04 3.93 4.34 2em1A17 CYS 13 H 0.15 0.46 0.18 -0.55 8.50 8.73 2em1A17 CYS 13 HA 0.18 0.13 0.52 -0.75 4.58 4.65 2em1A17 CYS 13 HB2 0.37 0.11 -0.05 -0.04 2.97 3.35 2em1A17 CYS 13 HB3 0.19 -0.05 -0.08 -0.04 2.97 2.99 2em1A17 ASN 14 H 0.07 -0.01 0.20 -0.55 8.53 8.24 2em1A17 ASN 14 HA 0.02 0.27 0.89 -0.75 4.76 5.19 2em1A17 ASN 14 HB2 0.00 -0.02 0.04 -0.04 2.88 2.86 2em1A17 ASN 14 HB3 0.01 0.05 0.05 -0.04 2.79 2.86 2em1A17 ASN 14 HD21 0.05 -0.12 0.08 -0.04 7.03 7.01 2em1A17 ASN 14 HD22 0.06 0.11 -0.01 -0.04 7.74 7.86 2em1A17 GLU 15 H -0.07 -0.10 0.15 -0.55 8.60 8.04 2em1A17 GLU 15 HA -0.15 0.14 0.41 -0.75 4.29 3.94 2em1A17 GLU 15 HB2 -1.32 -0.17 0.18 -0.04 2.09 0.74 2em1A17 GLU 15 HB3 -0.65 0.12 0.05 -0.04 1.99 1.46 2em1A17 GLU 15 HG2 -0.13 -0.14 0.15 -0.04 2.34 2.19 2em1A17 GLU 15 HG3 -0.26 0.05 0.11 -0.04 2.34 2.20 2em1A17 CYS 16 H -0.20 -0.02 -0.01 -0.55 8.50 7.73 2em1A17 CYS 16 HA 0.01 0.24 0.75 -0.75 4.58 4.82 2em1A17 CYS 16 HB2 0.14 0.05 0.07 -0.04 2.97 3.18 2em1A17 CYS 16 HB3 0.19 -0.01 -0.01 -0.04 2.97 3.10 2em1A17 GLY 17 H 0.10 -0.25 -0.41 -0.55 8.43 7.33 2em1A17 GLY 17 HA2 0.06 0.13 0.10 -0.51 4.01 3.79 2em1A17 GLY 17 HA3 0.04 0.23 0.54 -0.51 4.01 4.31 2em1A17 LYS 18 H 0.04 0.32 0.23 -0.55 8.42 8.45 2em1A17 LYS 18 HA -0.11 0.15 0.41 -0.75 4.32 4.01 2em1A17 LYS 18 HB2 -0.12 0.25 -0.20 -0.04 1.87 1.75 2em1A17 LYS 18 HB3 -0.17 -0.12 -0.13 -0.04 1.79 1.33 2em1A17 LYS 18 HG2 -1.18 0.18 0.09 -0.04 1.46 0.50 2em1A17 LYS 18 HG3 -0.38 -0.03 0.22 -0.04 1.46 1.23 2em1A17 LYS 18 HD2 -0.09 0.07 0.03 -0.04 1.69 1.66 2em1A17 LYS 18 HD3 -0.48 -0.05 -0.02 -0.04 1.68 1.10 2em1A17 LYS 18 HE2 -0.24 -0.00 0.07 -0.04 2.99 2.77 2em1A17 LYS 18 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 2em1A17 ALA 19 H -0.47 0.23 0.22 -0.55 8.40 7.83 2em1A17 ALA 19 HA -0.05 0.26 1.14 -0.75 4.34 4.94 2em1A17 ALA 19 HB3 -0.13 0.00 0.04 -0.04 1.41 1.28 2em1A17 PHE 20 H 0.11 0.53 0.32 -0.55 8.34 8.74 2em1A17 PHE 20 HA 0.01 0.05 0.62 -0.75 4.62 4.54 2em1A17 PHE 20 HB2 0.07 0.03 -0.15 -0.04 3.15 3.07 2em1A17 PHE 20 HB3 0.01 -0.09 -0.01 -0.04 3.06 2.93 2em1A17 PHE 20 HD2 -0.00 -0.06 -0.30 -0.04 7.28 6.88 2em1A17 PHE 20 HE2 -0.21 -0.06 -0.12 -0.04 7.38 6.94 2em1A17 PHE 20 HZ -0.56 -0.02 -0.04 -0.04 7.32 6.66 2em1A17 THR 21 H 0.14 0.14 0.15 -0.55 8.28 8.17 2em1A17 THR 21 HA 0.04 0.14 0.63 -0.75 4.39 4.45 2em1A17 THR 21 HB 0.01 -0.05 0.09 -0.04 4.32 4.34 2em1A17 THR 21 HG23 -0.28 0.01 -0.00 -0.04 1.22 0.92 2em1A17 PHE 22 H 0.12 0.04 0.03 -0.55 8.34 7.98 2em1A17 PHE 22 HA -0.36 0.29 0.91 -0.75 4.62 4.70 2em1A17 PHE 22 HB2 -0.06 -0.02 0.05 -0.04 3.15 3.08 2em1A17 PHE 22 HB3 -0.15 -0.10 -0.01 -0.04 3.06 2.75 2em1A17 PHE 22 HD2 -0.05 -0.06 0.02 -0.04 7.28 7.15 2em1A17 PHE 22 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 2em1A17 PHE 22 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 2em1A17 LYS 23 H -0.50 0.23 0.09 -0.55 8.42 7.69 2em1A17 LYS 23 HA -0.48 0.14 0.30 -0.75 4.32 3.52 2em1A17 LYS 23 HB2 -0.23 0.09 0.12 -0.04 1.87 1.81 2em1A17 LYS 23 HB3 -0.11 -0.08 0.14 -0.04 1.79 1.69 2em1A17 LYS 23 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.41 2em1A17 LYS 23 HG3 -0.05 -0.04 -0.16 -0.04 1.46 1.16 2em1A17 LYS 23 HD2 0.17 0.00 -0.03 -0.04 1.69 1.79 2em1A17 LYS 23 HD3 0.29 0.03 0.00 -0.04 1.68 1.96 2em1A17 LYS 23 HE2 0.13 0.04 -0.01 -0.04 2.99 3.11 2em1A17 LYS 23 HE3 0.07 -0.00 -0.02 -0.04 2.99 2.99 2em1A17 SER 24 H -0.10 0.14 -0.05 -0.55 8.46 7.90 2em1A17 SER 24 HA -0.08 0.10 0.33 -0.75 4.49 4.08 2em1A17 SER 24 HB2 -0.07 0.09 -0.01 -0.04 3.95 3.91 2em1A17 SER 24 HB3 -0.09 0.06 0.10 -0.04 3.93 3.96 2em1A17 GLN 25 H -0.04 0.06 -0.34 -0.55 8.47 7.61 2em1A17 GLN 25 HA -0.05 0.04 0.36 -0.75 4.36 3.96 2em1A17 GLN 25 HB2 0.12 0.13 0.09 -0.04 2.15 2.45 2em1A17 GLN 25 HB3 0.30 0.05 0.07 -0.04 2.02 2.40 2em1A17 GLN 25 HG2 0.07 0.04 0.05 -0.04 2.40 2.52 2em1A17 GLN 25 HG3 0.13 -0.09 0.05 -0.04 2.39 2.44 2em1A17 GLN 25 HE21 0.25 -0.17 0.16 -0.04 6.97 7.16 2em1A17 GLN 25 HE22 0.16 0.08 0.10 -0.04 7.69 8.00 2em1A17 LEU 26 H -0.32 0.47 -0.28 -0.55 8.37 7.70 2em1A17 LEU 26 HA -1.71 0.02 0.39 -0.75 4.35 2.30 2em1A17 LEU 26 HB2 -0.20 -0.02 -0.11 -0.04 1.64 1.27 2em1A17 LEU 26 HB3 -0.17 0.15 0.09 -0.04 1.64 1.67 2em1A17 LEU 26 HG -0.04 -0.00 -0.27 -0.04 1.64 1.29 2em1A17 LEU 26 HD13 0.08 -0.02 -0.21 -0.04 0.93 0.74 2em1A17 LEU 26 HD23 0.18 0.01 -0.19 -0.04 0.89 0.85 2em1A17 ILE 27 H -0.19 0.52 -0.15 -0.55 8.25 7.87 2em1A17 ILE 27 HA -0.06 0.04 0.45 -0.75 4.18 3.85 2em1A17 ILE 27 HB -0.07 0.06 0.13 -0.04 1.89 1.97 2em1A17 ILE 27 HG12 -0.10 0.10 -0.36 -0.04 1.49 1.09 2em1A17 ILE 27 HG13 -0.05 -0.05 -0.09 -0.04 1.21 0.98 2em1A17 ILE 27 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.79 2em1A17 ILE 27 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 2em1A17 VAL 28 H -0.12 0.53 -0.02 -0.55 8.24 8.08 2em1A17 VAL 28 HA -0.05 0.07 0.40 -0.75 4.13 3.80 2em1A17 VAL 28 HB -0.03 0.09 0.08 -0.04 2.12 2.22 2em1A17 VAL 28 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 2em1A17 VAL 28 HG23 -0.04 -0.01 -0.02 -0.04 0.95 0.84 2em1A17 HIS 29 H -0.10 0.33 -0.31 -0.55 8.41 7.78 2em1A17 HIS 29 HA -0.02 0.10 0.52 -0.75 4.63 4.46 2em1A17 HIS 29 HB2 0.21 0.01 0.07 -0.04 3.26 3.51 2em1A17 HIS 29 HB3 -0.37 0.09 0.11 -0.04 3.20 2.99 2em1A17 HIS 29 HD2 0.18 0.03 -0.26 -0.04 6.97 6.88 2em1A17 HIS 29 HE1 0.20 0.08 -0.09 -0.04 7.75 7.89 2em1A17 LYS 30 H -0.02 0.44 -0.25 -0.55 8.42 8.03 2em1A17 LYS 30 HA 0.14 -0.07 0.45 -0.75 4.32 4.09 2em1A17 LYS 30 HB2 0.00 0.15 0.24 -0.04 1.87 2.22 2em1A17 LYS 30 HB3 0.06 -0.05 0.06 -0.04 1.79 1.82 2em1A17 LYS 30 HG2 0.22 -0.19 0.08 -0.04 1.46 1.53 2em1A17 LYS 30 HG3 0.10 0.21 0.05 -0.04 1.46 1.78 2em1A17 LYS 30 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 2em1A17 LYS 30 HD3 0.07 -0.02 0.03 -0.04 1.68 1.72 2em1A17 LYS 30 HE2 0.12 -0.18 0.03 -0.04 2.99 2.92 2em1A17 LYS 30 HE3 0.09 0.04 -0.07 -0.04 2.99 3.00 2em1A17 GLY 31 H -0.09 0.28 -0.60 -0.55 8.43 7.47 2em1A17 GLY 31 HA2 -0.05 0.14 0.36 -0.51 4.01 3.94 2em1A17 GLY 31 HA3 -0.07 0.07 0.23 -0.51 4.01 3.73 2em1A17 VAL 32 H -0.27 0.28 -0.36 -0.55 8.24 7.33 2em1A17 VAL 32 HA -0.17 0.02 0.26 -0.75 4.13 3.49 2em1A17 VAL 32 HB -0.26 -0.04 0.05 -0.04 2.12 1.83 2em1A17 VAL 32 HG13 -0.24 0.04 0.09 -0.04 0.97 0.82 2em1A17 VAL 32 HG23 -1.08 -0.02 -0.11 -0.04 0.95 -0.30 2em1A17 HIS 33 H -0.37 0.20 -0.67 -0.55 8.41 7.03 2em1A17 HIS 33 HA -0.03 0.12 0.69 -0.75 4.63 4.65 2em1A17 HIS 33 HB2 -0.03 0.03 0.15 -0.04 3.26 3.38 2em1A17 HIS 33 HB3 -0.02 -0.03 0.03 -0.04 3.20 3.13 2em1A17 HIS 33 HD2 -0.03 0.09 -0.12 -0.04 6.97 6.86 2em1A17 HIS 33 HE1 -0.13 -0.05 -0.05 -0.04 7.75 7.48 2em1A17 THR 34 H 0.07 0.41 0.11 -0.55 8.28 8.32 2em1A17 THR 34 HA 0.03 0.07 0.50 -0.75 4.39 4.24 2em1A17 THR 34 HB 0.04 -0.10 0.12 -0.04 4.32 4.33 2em1A17 THR 34 HG23 0.01 0.00 0.08 -0.04 1.22 1.26 2em1A17 GLY 35 H 0.01 0.34 0.09 -0.55 8.43 8.32 2em1A17 GLY 35 HA2 -0.01 0.14 0.70 -0.51 4.01 4.32 2em1A17 GLY 35 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.73 2em1A17 VAL 36 H -0.01 0.16 0.05 -0.55 8.24 7.89 2em1A17 VAL 36 HA -0.00 0.12 0.52 -0.75 4.13 4.02 2em1A17 VAL 36 HB -0.00 0.00 0.22 -0.04 2.12 2.29 2em1A17 VAL 36 HG13 -0.00 -0.00 0.03 -0.04 0.97 0.96 2em1A17 VAL 36 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 2em1A17 LYS 37 H 0.00 0.70 -0.06 -0.55 8.42 8.51 2em1A17 LYS 37 HA 0.01 0.15 0.94 -0.75 4.32 4.66 2em1A17 LYS 37 HB2 0.01 -0.01 -0.14 -0.04 1.87 1.69 2em1A17 LYS 37 HB3 0.01 0.19 -0.01 -0.04 1.79 1.94 2em1A17 LYS 37 HG2 0.01 -0.21 0.01 -0.04 1.46 1.22 2em1A17 LYS 37 HG3 0.01 0.00 0.10 -0.04 1.46 1.53 2em1A17 LYS 37 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 2em1A17 LYS 37 HD3 0.03 0.10 -0.01 -0.04 1.68 1.75 2em1A17 LYS 37 HE2 0.01 -0.08 -0.19 -0.04 2.99 2.69 2em1A17 LYS 37 HE3 0.02 -0.08 -0.09 -0.04 2.99 2.80 2em1A17 PRO 38 HA 0.00 0.07 0.44 -0.51 4.44 4.44 2em1A17 PRO 38 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 2em1A17 PRO 38 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 2em1A17 PRO 38 HG2 0.00 -0.03 0.11 -0.04 2.03 2.08 2em1A17 PRO 38 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2em1A17 PRO 38 HD2 0.01 0.09 0.26 -0.04 3.68 3.99 2em1A17 PRO 38 HD3 0.00 0.17 0.18 -0.04 3.65 3.97 2em1A17 SER 39 H 0.01 0.01 -0.09 -0.55 8.46 7.85 2em1A17 SER 39 HA 0.00 0.15 0.66 -0.75 4.49 4.56 2em1A17 SER 39 HB2 0.01 0.01 0.00 -0.04 3.95 3.93 2em1A17 SER 39 HB3 0.00 -0.08 0.13 -0.04 3.93 3.94 2em1A17 GLY 40 H 0.00 -0.00 0.13 -0.55 8.43 8.01 2em1A17 GLY 40 HA2 0.01 -0.08 0.32 -0.51 4.01 3.75 2em1A17 GLY 40 HA3 0.01 0.12 0.50 -0.51 4.01 4.14 2em1A17 PRO 41 HA 0.01 -0.00 0.41 -0.51 4.44 4.35 2em1A17 PRO 41 HB2 0.01 0.12 0.11 -0.04 2.28 2.47 2em1A17 PRO 41 HB3 0.01 -0.05 0.13 -0.04 2.02 2.06 2em1A17 PRO 41 HG2 0.01 0.14 0.00 -0.04 2.03 2.14 2em1A17 PRO 41 HG3 0.01 -0.03 0.07 -0.04 2.03 2.05 2em1A17 PRO 41 HD2 0.01 0.15 0.21 -0.04 3.68 4.01 2em1A17 PRO 41 HD3 0.01 0.03 0.17 -0.04 3.65 3.82 2em1A17 SER 42 H 0.00 -0.01 0.15 -0.55 8.46 8.05 2em1A17 SER 42 HA 0.00 0.29 0.62 -0.75 4.49 4.65 2em1A17 SER 42 HB2 0.00 0.02 0.11 -0.04 3.95 4.05 2em1A17 SER 42 HB3 0.00 -0.08 0.03 -0.04 3.93 3.85 2em1A17 SER 43 H 0.00 0.15 0.12 -0.55 8.46 8.18 2em1A17 SER 43 HA -0.00 0.23 0.81 -0.75 4.49 4.78 2em1A17 SER 43 HB2 -0.00 -0.05 0.11 -0.04 3.95 3.97 2em1A17 SER 43 HB3 -0.00 0.20 -0.03 -0.04 3.93 4.06 2em1A17 GLY 44 H -0.00 -0.05 -0.19 -0.55 8.43 7.65 2em1A17 GLY 44 HA2 -0.00 0.02 0.15 -0.51 4.01 3.67 2em1A17 GLY 44 HA3 -0.00 0.09 0.11 -0.51 4.01 3.70