============================================================================= 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 -8.386 7.715 -5.146 -99.200 -91.000 PHE 20 1.000 -3.274 3.047 -0.039 -99.200 -91.000 PHE 22 1.000 -12.621 8.871 0.703 -99.200 -91.000 HIS 29 0.900 1.520 2.271 -0.037 -99.200 -91.000 HIS 33 0.900 6.153 3.415 -2.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em1A11 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2em1A11 GLY 1 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.68 2em1A11 SER 2 H -0.00 0.26 0.11 -0.55 8.46 8.28 2em1A11 SER 2 HA -0.01 0.10 0.69 -0.75 4.49 4.52 2em1A11 SER 2 HB2 -0.00 0.08 -0.26 -0.04 3.95 3.72 2em1A11 SER 2 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.82 2em1A11 SER 3 H -0.01 0.25 0.11 -0.55 8.46 8.27 2em1A11 SER 3 HA -0.00 0.05 0.56 -0.75 4.49 4.34 2em1A11 SER 3 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2em1A11 SER 3 HB3 -0.00 0.12 -0.24 -0.04 3.93 3.76 2em1A11 GLY 4 H -0.00 0.18 -0.01 -0.55 8.43 8.04 2em1A11 GLY 4 HA2 0.00 0.11 0.40 -0.51 4.01 4.01 2em1A11 GLY 4 HA3 -0.00 0.05 0.44 -0.51 4.01 3.99 2em1A11 SER 5 H -0.00 0.15 0.08 -0.55 8.46 8.14 2em1A11 SER 5 HA -0.00 0.04 0.30 -0.75 4.49 4.07 2em1A11 SER 5 HB2 0.00 0.09 -0.14 -0.04 3.95 3.86 2em1A11 SER 5 HB3 0.00 0.05 0.20 -0.04 3.93 4.14 2em1A11 SER 6 H -0.00 -0.09 -0.38 -0.55 8.46 7.44 2em1A11 SER 6 HA 0.00 0.24 0.96 -0.75 4.49 4.93 2em1A11 SER 6 HB2 0.01 0.13 -0.06 -0.04 3.95 3.99 2em1A11 SER 6 HB3 0.00 -0.11 0.03 -0.04 3.93 3.81 2em1A11 GLY 7 H -0.01 0.10 0.09 -0.55 8.43 8.07 2em1A11 GLY 7 HA2 -0.01 0.04 0.25 -0.51 4.01 3.77 2em1A11 GLY 7 HA3 -0.01 0.14 0.62 -0.51 4.01 4.25 2em1A11 GLU 8 H -0.02 0.17 0.13 -0.55 8.60 8.34 2em1A11 GLU 8 HA -0.01 0.20 0.89 -0.75 4.29 4.61 2em1A11 GLU 8 HB2 -0.02 0.01 0.02 -0.04 2.09 2.05 2em1A11 GLU 8 HB3 -0.02 0.03 0.01 -0.04 1.99 1.97 2em1A11 GLU 8 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 2em1A11 GLU 8 HG3 -0.02 -0.04 -0.14 -0.04 2.34 2.11 2em1A11 LYS 9 H -0.01 0.16 0.09 -0.55 8.42 8.11 2em1A11 LYS 9 HA 0.03 0.26 0.90 -0.75 4.32 4.75 2em1A11 LYS 9 HB2 0.00 -0.03 0.12 -0.04 1.87 1.93 2em1A11 LYS 9 HB3 0.09 0.14 0.02 -0.04 1.79 2.01 2em1A11 LYS 9 HG2 0.05 -0.08 -0.79 -0.04 1.46 0.60 2em1A11 LYS 9 HG3 0.01 0.04 -0.32 -0.04 1.46 1.14 2em1A11 LYS 9 HD2 -0.05 0.03 -0.09 -0.04 1.69 1.53 2em1A11 LYS 9 HD3 -0.09 -0.06 -0.41 -0.04 1.68 1.08 2em1A11 LYS 9 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.76 2em1A11 LYS 9 HE3 -0.03 0.05 -0.10 -0.04 2.99 2.87 2em1A11 PRO 10 HA -0.13 0.07 0.36 -0.51 4.44 4.22 2em1A11 PRO 10 HB2 -0.52 -0.00 0.10 -0.04 2.28 1.81 2em1A11 PRO 10 HB3 -0.16 0.01 0.10 -0.04 2.02 1.93 2em1A11 PRO 10 HG2 0.10 0.06 0.02 -0.04 2.03 2.17 2em1A11 PRO 10 HG3 -0.03 0.02 0.10 -0.04 2.03 2.07 2em1A11 PRO 10 HD2 0.10 0.14 0.36 -0.04 3.68 4.23 2em1A11 PRO 10 HD3 -0.02 0.23 0.18 -0.04 3.65 4.00 2em1A11 TYR 11 H 0.15 0.13 -0.88 -0.55 8.29 7.14 2em1A11 TYR 11 HA 0.05 0.16 0.87 -0.75 4.56 4.89 2em1A11 TYR 11 HB2 0.14 0.12 -0.12 -0.04 3.06 3.16 2em1A11 TYR 11 HB3 0.09 -0.04 -0.15 -0.04 2.98 2.84 2em1A11 TYR 11 HD2 0.00 0.11 -0.21 -0.04 7.15 7.01 2em1A11 TYR 11 HE2 -0.05 0.06 -0.01 -0.04 6.85 6.81 2em1A11 SER 12 H 0.11 0.25 0.10 -0.55 8.46 8.37 2em1A11 SER 12 HA 0.19 0.13 1.04 -0.75 4.49 5.09 2em1A11 SER 12 HB2 0.05 0.01 0.03 -0.04 3.95 4.00 2em1A11 SER 12 HB3 0.04 0.16 0.26 -0.04 3.93 4.35 2em1A11 CYS 13 H 0.15 0.46 0.20 -0.55 8.50 8.76 2em1A11 CYS 13 HA 0.18 0.13 0.53 -0.75 4.58 4.66 2em1A11 CYS 13 HB2 0.40 0.11 -0.05 -0.04 2.97 3.38 2em1A11 CYS 13 HB3 0.21 -0.07 -0.06 -0.04 2.97 3.02 2em1A11 ASN 14 H 0.07 -0.01 0.21 -0.55 8.53 8.25 2em1A11 ASN 14 HA 0.02 0.26 0.88 -0.75 4.76 5.17 2em1A11 ASN 14 HB2 0.00 0.00 0.02 -0.04 2.88 2.86 2em1A11 ASN 14 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 2em1A11 ASN 14 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 2em1A11 ASN 14 HD22 0.02 0.01 -0.04 -0.04 7.74 7.68 2em1A11 GLU 15 H -0.07 -0.16 0.16 -0.55 8.60 7.98 2em1A11 GLU 15 HA -0.14 0.19 0.50 -0.75 4.29 4.09 2em1A11 GLU 15 HB2 -1.32 -0.16 0.19 -0.04 2.09 0.76 2em1A11 GLU 15 HB3 -0.52 0.14 0.06 -0.04 1.99 1.64 2em1A11 GLU 15 HG2 -0.13 -0.19 0.14 -0.04 2.34 2.11 2em1A11 GLU 15 HG3 -0.31 0.04 0.10 -0.04 2.34 2.12 2em1A11 CYS 16 H -0.21 -0.02 0.04 -0.55 8.50 7.76 2em1A11 CYS 16 HA 0.01 0.24 0.75 -0.75 4.58 4.82 2em1A11 CYS 16 HB2 0.13 0.05 0.09 -0.04 2.97 3.19 2em1A11 CYS 16 HB3 0.17 0.00 0.01 -0.04 2.97 3.11 2em1A11 GLY 17 H 0.09 -0.24 -0.37 -0.55 8.43 7.36 2em1A11 GLY 17 HA2 0.06 0.11 0.13 -0.51 4.01 3.80 2em1A11 GLY 17 HA3 0.04 0.22 0.50 -0.51 4.01 4.26 2em1A11 LYS 18 H 0.05 0.30 0.23 -0.55 8.42 8.45 2em1A11 LYS 18 HA -0.09 0.14 0.42 -0.75 4.32 4.03 2em1A11 LYS 18 HB2 -0.09 0.26 -0.20 -0.04 1.87 1.80 2em1A11 LYS 18 HB3 -0.16 -0.12 -0.13 -0.04 1.79 1.35 2em1A11 LYS 18 HG2 -1.07 0.16 0.09 -0.04 1.46 0.60 2em1A11 LYS 18 HG3 -0.36 -0.04 0.23 -0.04 1.46 1.24 2em1A11 LYS 18 HD2 -0.09 0.07 0.02 -0.04 1.69 1.65 2em1A11 LYS 18 HD3 -0.44 -0.04 0.00 -0.04 1.68 1.17 2em1A11 LYS 18 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 2em1A11 LYS 18 HE3 -0.36 0.01 0.07 -0.04 2.99 2.68 2em1A11 ALA 19 H -0.42 0.23 0.23 -0.55 8.40 7.89 2em1A11 ALA 19 HA -0.01 0.28 1.15 -0.75 4.34 5.00 2em1A11 ALA 19 HB3 -0.11 0.00 0.05 -0.04 1.41 1.31 2em1A11 PHE 20 H 0.13 0.55 0.31 -0.55 8.34 8.79 2em1A11 PHE 20 HA 0.02 0.04 0.63 -0.75 4.62 4.55 2em1A11 PHE 20 HB2 0.08 0.03 -0.14 -0.04 3.15 3.09 2em1A11 PHE 20 HB3 0.01 -0.07 -0.03 -0.04 3.06 2.93 2em1A11 PHE 20 HD2 -0.00 -0.07 -0.32 -0.04 7.28 6.84 2em1A11 PHE 20 HE2 -0.25 -0.06 -0.10 -0.04 7.38 6.92 2em1A11 PHE 20 HZ -0.46 -0.02 -0.01 -0.04 7.32 6.79 2em1A11 THR 21 H 0.16 0.14 0.15 -0.55 8.28 8.18 2em1A11 THR 21 HA 0.06 0.13 0.58 -0.75 4.39 4.41 2em1A11 THR 21 HB 0.16 -0.05 0.10 -0.04 4.32 4.49 2em1A11 THR 21 HG23 -0.08 0.02 0.01 -0.04 1.22 1.12 2em1A11 PHE 22 H 0.17 0.04 0.01 -0.55 8.34 8.00 2em1A11 PHE 22 HA -0.32 0.29 0.91 -0.75 4.62 4.75 2em1A11 PHE 22 HB2 -0.07 -0.02 0.06 -0.04 3.15 3.08 2em1A11 PHE 22 HB3 -0.16 -0.11 -0.01 -0.04 3.06 2.73 2em1A11 PHE 22 HD2 -0.04 -0.07 -0.01 -0.04 7.28 7.11 2em1A11 PHE 22 HE2 0.01 0.03 -0.01 -0.04 7.38 7.36 2em1A11 PHE 22 HZ 0.01 0.04 -0.00 -0.04 7.32 7.32 2em1A11 LYS 23 H -0.60 0.23 0.10 -0.55 8.42 7.59 2em1A11 LYS 23 HA -0.68 0.15 0.31 -0.75 4.32 3.34 2em1A11 LYS 23 HB2 -0.17 0.11 0.10 -0.04 1.87 1.87 2em1A11 LYS 23 HB3 -0.12 -0.07 0.17 -0.04 1.79 1.72 2em1A11 LYS 23 HG2 -0.03 -0.01 -0.16 -0.04 1.46 1.22 2em1A11 LYS 23 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.32 2em1A11 LYS 23 HD2 0.12 0.01 0.01 -0.04 1.69 1.78 2em1A11 LYS 23 HD3 0.06 0.03 -0.03 -0.04 1.68 1.70 2em1A11 LYS 23 HE2 0.38 -0.01 -0.02 -0.04 2.99 3.30 2em1A11 LYS 23 HE3 0.20 0.04 -0.01 -0.04 2.99 3.18 2em1A11 SER 24 H -0.09 0.15 -0.03 -0.55 8.46 7.94 2em1A11 SER 24 HA -0.08 0.10 0.33 -0.75 4.49 4.08 2em1A11 SER 24 HB2 -0.07 0.02 0.11 -0.04 3.95 3.97 2em1A11 SER 24 HB3 -0.07 -0.00 0.00 -0.04 3.93 3.82 2em1A11 GLN 25 H -0.05 0.05 -0.41 -0.55 8.47 7.52 2em1A11 GLN 25 HA -0.05 0.05 0.35 -0.75 4.36 3.95 2em1A11 GLN 25 HB2 0.14 0.15 0.08 -0.04 2.15 2.47 2em1A11 GLN 25 HB3 0.30 0.05 0.07 -0.04 2.02 2.40 2em1A11 GLN 25 HG2 0.06 0.06 0.04 -0.04 2.40 2.52 2em1A11 GLN 25 HG3 0.08 -0.10 0.02 -0.04 2.39 2.36 2em1A11 GLN 25 HE21 0.17 0.06 0.05 -0.04 6.97 7.21 2em1A11 GLN 25 HE22 0.14 0.03 0.05 -0.04 7.69 7.87 2em1A11 LEU 26 H -0.31 0.49 -0.29 -0.55 8.37 7.71 2em1A11 LEU 26 HA -1.77 0.04 0.44 -0.75 4.35 2.30 2em1A11 LEU 26 HB2 -0.19 -0.01 -0.11 -0.04 1.64 1.29 2em1A11 LEU 26 HB3 -0.15 0.14 0.08 -0.04 1.64 1.67 2em1A11 LEU 26 HG -0.03 -0.01 -0.30 -0.04 1.64 1.26 2em1A11 LEU 26 HD13 0.04 -0.03 -0.24 -0.04 0.93 0.66 2em1A11 LEU 26 HD23 0.21 -0.00 -0.25 -0.04 0.89 0.81 2em1A11 ILE 27 H -0.19 0.50 -0.09 -0.55 8.25 7.92 2em1A11 ILE 27 HA -0.06 0.04 0.38 -0.75 4.18 3.79 2em1A11 ILE 27 HB -0.07 0.09 0.12 -0.04 1.89 1.98 2em1A11 ILE 27 HG12 -0.09 0.07 -0.42 -0.04 1.49 1.01 2em1A11 ILE 27 HG13 -0.04 -0.03 -0.10 -0.04 1.21 1.01 2em1A11 ILE 27 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.80 2em1A11 ILE 27 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2em1A11 VAL 28 H -0.13 0.52 -0.16 -0.55 8.24 7.92 2em1A11 VAL 28 HA -0.06 0.07 0.45 -0.75 4.13 3.84 2em1A11 VAL 28 HB -0.04 0.10 0.10 -0.04 2.12 2.23 2em1A11 VAL 28 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.85 2em1A11 VAL 28 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.84 2em1A11 HIS 29 H -0.12 0.36 -0.16 -0.55 8.41 7.94 2em1A11 HIS 29 HA -0.03 0.07 0.45 -0.75 4.63 4.36 2em1A11 HIS 29 HB2 0.23 0.01 0.10 -0.04 3.26 3.56 2em1A11 HIS 29 HB3 -0.43 0.08 0.14 -0.04 3.20 2.96 2em1A11 HIS 29 HD2 0.18 0.03 -0.28 -0.04 6.97 6.85 2em1A11 HIS 29 HE1 0.20 0.08 -0.08 -0.04 7.75 7.91 2em1A11 LYS 30 H -0.05 0.43 -0.40 -0.55 8.42 7.84 2em1A11 LYS 30 HA 0.10 -0.02 0.48 -0.75 4.32 4.13 2em1A11 LYS 30 HB2 -0.00 0.14 0.16 -0.04 1.87 2.13 2em1A11 LYS 30 HB3 0.06 -0.05 0.03 -0.04 1.79 1.79 2em1A11 LYS 30 HG2 0.22 -0.16 0.04 -0.04 1.46 1.51 2em1A11 LYS 30 HG3 0.09 0.22 -0.02 -0.04 1.46 1.71 2em1A11 LYS 30 HD2 0.04 0.01 -0.08 -0.04 1.69 1.62 2em1A11 LYS 30 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.70 2em1A11 LYS 30 HE2 0.10 0.00 -0.13 -0.04 2.99 2.93 2em1A11 LYS 30 HE3 0.08 0.02 -0.05 -0.04 2.99 3.00 2em1A11 GLY 31 H -0.10 0.34 -0.45 -0.55 8.43 7.67 2em1A11 GLY 31 HA2 -0.05 0.01 0.41 -0.51 4.01 3.86 2em1A11 GLY 31 HA3 -0.08 0.11 0.31 -0.51 4.01 3.85 2em1A11 VAL 32 H -0.29 0.29 -0.37 -0.55 8.24 7.31 2em1A11 VAL 32 HA -0.16 0.02 0.33 -0.75 4.13 3.56 2em1A11 VAL 32 HB -0.23 -0.02 0.09 -0.04 2.12 1.91 2em1A11 VAL 32 HG13 -0.23 0.04 0.09 -0.04 0.97 0.82 2em1A11 VAL 32 HG23 -1.00 0.03 -0.11 -0.04 0.95 -0.17 2em1A11 HIS 33 H -0.35 0.25 -0.62 -0.55 8.41 7.14 2em1A11 HIS 33 HA -0.03 0.18 0.74 -0.75 4.63 4.77 2em1A11 HIS 33 HB2 -0.03 0.05 0.12 -0.04 3.26 3.36 2em1A11 HIS 33 HB3 -0.02 -0.01 0.05 -0.04 3.20 3.19 2em1A11 HIS 33 HD2 -0.04 0.13 -0.12 -0.04 6.97 6.90 2em1A11 HIS 33 HE1 -0.14 -0.06 -0.03 -0.04 7.75 7.47 2em1A11 THR 34 H 0.02 0.32 0.14 -0.55 8.28 8.20 2em1A11 THR 34 HA 0.03 0.00 0.40 -0.75 4.39 4.07 2em1A11 THR 34 HB 0.01 -0.05 0.06 -0.04 4.32 4.29 2em1A11 THR 34 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 2em1A11 GLY 35 H -0.03 0.45 -0.28 -0.55 8.43 8.03 2em1A11 GLY 35 HA2 -0.01 -0.08 0.28 -0.51 4.01 3.69 2em1A11 GLY 35 HA3 -0.02 -0.05 0.28 -0.51 4.01 3.71 2em1A11 VAL 36 H -0.01 -0.04 0.09 -0.55 8.24 7.73 2em1A11 VAL 36 HA -0.00 -0.03 0.35 -0.75 4.13 3.69 2em1A11 VAL 36 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 2em1A11 VAL 36 HG13 -0.00 -0.01 0.07 -0.04 0.97 0.99 2em1A11 VAL 36 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 2em1A11 LYS 37 H 0.00 0.08 0.17 -0.55 8.42 8.12 2em1A11 LYS 37 HA 0.01 0.14 0.71 -0.75 4.32 4.43 2em1A11 LYS 37 HB2 0.02 0.24 0.01 -0.04 1.87 2.10 2em1A11 LYS 37 HB3 0.01 -0.10 0.00 -0.04 1.79 1.66 2em1A11 LYS 37 HG2 0.01 0.05 -0.41 -0.04 1.46 1.07 2em1A11 LYS 37 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 2em1A11 LYS 37 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 2em1A11 LYS 37 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.49 2em1A11 LYS 37 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 2em1A11 LYS 37 HE3 0.01 0.07 -0.06 -0.04 2.99 2.97 2em1A11 PRO 38 HA 0.01 -0.03 0.47 -0.51 4.44 4.37 2em1A11 PRO 38 HB2 0.01 0.10 0.02 -0.04 2.28 2.37 2em1A11 PRO 38 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 2em1A11 PRO 38 HG2 0.01 0.09 0.07 -0.04 2.03 2.15 2em1A11 PRO 38 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 2em1A11 PRO 38 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 2em1A11 PRO 38 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 2em1A11 SER 39 H 0.00 0.01 0.17 -0.55 8.46 8.10 2em1A11 SER 39 HA 0.00 0.01 0.37 -0.75 4.49 4.12 2em1A11 SER 39 HB2 0.00 -0.05 0.17 -0.04 3.95 4.04 2em1A11 SER 39 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2em1A11 GLY 40 H 0.00 0.09 0.17 -0.55 8.43 8.15 2em1A11 GLY 40 HA2 0.00 0.16 0.88 -0.51 4.01 4.54 2em1A11 GLY 40 HA3 0.00 0.07 0.35 -0.51 4.01 3.92 2em1A11 PRO 41 HA 0.00 0.04 0.45 -0.51 4.44 4.42 2em1A11 PRO 41 HB2 0.00 -0.12 0.05 -0.04 2.28 2.17 2em1A11 PRO 41 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2em1A11 PRO 41 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 2em1A11 PRO 41 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2em1A11 PRO 41 HD2 0.00 0.16 0.20 -0.04 3.68 4.00 2em1A11 PRO 41 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 2em1A11 SER 42 H 0.00 0.08 0.16 -0.55 8.46 8.15 2em1A11 SER 42 HA 0.00 0.08 0.34 -0.75 4.49 4.16 2em1A11 SER 42 HB2 0.00 0.01 0.14 -0.04 3.95 4.05 2em1A11 SER 42 HB3 0.00 -0.07 0.12 -0.04 3.93 3.93 2em1A11 SER 43 H 0.00 -0.08 -0.31 -0.55 8.46 7.52 2em1A11 SER 43 HA 0.00 -0.07 0.28 -0.75 4.49 3.95 2em1A11 SER 43 HB2 0.00 0.02 -0.04 -0.04 3.95 3.89 2em1A11 SER 43 HB3 0.00 0.07 -0.04 -0.04 3.93 3.91 2em1A11 GLY 44 H 0.00 0.01 0.08 -0.55 8.43 7.98 2em1A11 GLY 44 HA2 0.00 0.20 0.30 -0.51 4.01 4.00 2em1A11 GLY 44 HA3 0.00 -0.03 0.22 -0.51 4.01 3.70