============================================================================= 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 -5.122 -5.379 4.963 -99.200 -91.000 PHE 22 1.000 1.178 -1.813 -0.010 -99.200 -91.000 HIS 31 0.900 3.642 1.829 0.522 -99.200 -91.000 HIS 35 0.900 3.642 6.962 0.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eofA12 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.60 2eofA12 GLY 1 HA3 0.00 -0.07 0.18 -0.51 4.01 3.61 2eofA12 SER 2 H 0.00 0.18 0.04 -0.55 8.46 8.14 2eofA12 SER 2 HA -0.00 0.08 0.56 -0.75 4.49 4.37 2eofA12 SER 2 HB2 -0.01 0.02 -0.06 -0.04 3.95 3.85 2eofA12 SER 2 HB3 -0.00 0.15 -0.14 -0.04 3.93 3.89 2eofA12 SER 3 H -0.00 0.16 0.07 -0.55 8.46 8.14 2eofA12 SER 3 HA -0.00 0.05 0.49 -0.75 4.49 4.27 2eofA12 SER 3 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 2eofA12 SER 3 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.85 2eofA12 GLY 4 H -0.01 0.16 0.22 -0.55 8.43 8.26 2eofA12 GLY 4 HA2 -0.02 0.06 0.54 -0.51 4.01 4.08 2eofA12 GLY 4 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 2eofA12 SER 5 H -0.02 0.20 0.19 -0.55 8.46 8.29 2eofA12 SER 5 HA -0.01 0.16 0.78 -0.75 4.49 4.66 2eofA12 SER 5 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 2eofA12 SER 5 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 2eofA12 SER 6 H -0.01 0.11 0.12 -0.55 8.46 8.14 2eofA12 SER 6 HA -0.01 -0.01 0.38 -0.75 4.49 4.10 2eofA12 SER 6 HB2 -0.01 0.02 0.16 -0.04 3.95 4.09 2eofA12 SER 6 HB3 -0.01 0.01 0.18 -0.04 3.93 4.08 2eofA12 GLY 7 H -0.02 0.10 0.16 -0.55 8.43 8.12 2eofA12 GLY 7 HA2 -0.02 0.12 0.56 -0.51 4.01 4.17 2eofA12 GLY 7 HA3 -0.02 0.06 0.36 -0.51 4.01 3.90 2eofA12 THR 8 H -0.02 0.13 0.11 -0.55 8.28 7.96 2eofA12 THR 8 HA -0.03 0.20 0.90 -0.75 4.39 4.70 2eofA12 THR 8 HB -0.01 -0.07 0.09 -0.04 4.32 4.28 2eofA12 THR 8 HG23 -0.02 0.04 0.01 -0.04 1.22 1.20 2eofA12 GLY 9 H -0.01 0.14 0.09 -0.55 8.43 8.10 2eofA12 GLY 9 HA2 -0.01 0.25 0.87 -0.51 4.01 4.61 2eofA12 GLY 9 HA3 -0.00 0.07 0.32 -0.51 4.01 3.89 2eofA12 GLU 10 H -0.00 0.13 -0.16 -0.55 8.60 8.02 2eofA12 GLU 10 HA -0.01 0.04 0.27 -0.75 4.29 3.84 2eofA12 GLU 10 HB2 -0.01 -0.04 -0.10 -0.04 2.09 1.90 2eofA12 GLU 10 HB3 -0.01 0.09 0.04 -0.04 1.99 2.08 2eofA12 GLU 10 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 2eofA12 GLU 10 HG3 -0.02 0.05 0.05 -0.04 2.34 2.39 2eofA12 LYS 11 H 0.01 -0.18 -0.42 -0.55 8.42 7.28 2eofA12 LYS 11 HA 0.01 0.16 0.42 -0.75 4.32 4.15 2eofA12 LYS 11 HB2 0.04 -0.13 0.12 -0.04 1.87 1.86 2eofA12 LYS 11 HB3 0.11 -0.02 0.11 -0.04 1.79 1.95 2eofA12 LYS 11 HG2 0.08 0.23 -0.04 -0.04 1.46 1.70 2eofA12 LYS 11 HG3 0.05 0.06 0.07 -0.04 1.46 1.61 2eofA12 LYS 11 HD2 0.01 -0.18 -0.08 -0.04 1.69 1.39 2eofA12 LYS 11 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2eofA12 LYS 11 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 2eofA12 LYS 11 HE3 0.01 0.08 -0.00 -0.04 2.99 3.04 2eofA12 PRO 12 HA -0.18 0.12 0.41 -0.51 4.44 4.28 2eofA12 PRO 12 HB2 -0.76 -0.04 0.04 -0.04 2.28 1.49 2eofA12 PRO 12 HB3 -0.24 0.04 0.15 -0.04 2.02 1.93 2eofA12 PRO 12 HG2 -0.57 -0.01 0.03 -0.04 2.03 1.44 2eofA12 PRO 12 HG3 -0.14 0.03 0.11 -0.04 2.03 1.99 2eofA12 PRO 12 HD2 0.05 0.14 0.28 -0.04 3.68 4.10 2eofA12 PRO 12 HD3 -0.04 0.19 0.25 -0.04 3.65 4.01 2eofA12 TYR 13 H 0.02 0.12 -0.47 -0.55 8.29 7.41 2eofA12 TYR 13 HA 0.05 0.21 0.87 -0.75 4.56 4.94 2eofA12 TYR 13 HB2 0.12 -0.05 -0.11 -0.04 3.06 2.99 2eofA12 TYR 13 HB3 0.07 -0.03 -0.09 -0.04 2.98 2.90 2eofA12 TYR 13 HD2 0.04 0.13 -0.20 -0.04 7.15 7.08 2eofA12 TYR 13 HE2 0.02 0.10 0.00 -0.04 6.85 6.93 2eofA12 GLU 14 H 0.18 0.23 0.01 -0.55 8.60 8.48 2eofA12 GLU 14 HA 0.20 0.08 0.40 -0.75 4.29 4.22 2eofA12 GLU 14 HB2 0.07 0.00 -0.15 -0.04 2.09 1.97 2eofA12 GLU 14 HB3 0.08 0.10 -0.17 -0.04 1.99 1.96 2eofA12 GLU 14 HG2 0.06 -0.10 -0.13 -0.04 2.34 2.13 2eofA12 GLU 14 HG3 0.07 0.16 -0.39 -0.04 2.34 2.13 2eofA12 CYS 15 H 0.27 0.40 0.00 -0.55 8.50 8.62 2eofA12 CYS 15 HA 0.19 0.09 0.34 -0.75 4.58 4.45 2eofA12 CYS 15 HB2 0.45 0.22 0.18 -0.04 2.97 3.79 2eofA12 CYS 15 HB3 0.28 -0.30 0.06 -0.04 2.97 2.97 2eofA12 ASN 16 H 0.13 -0.02 0.21 -0.55 8.53 8.30 2eofA12 ASN 16 HA 0.05 0.33 0.92 -0.75 4.76 5.31 2eofA12 ASN 16 HB2 0.03 -0.06 0.12 -0.04 2.88 2.93 2eofA12 ASN 16 HB3 0.02 0.08 0.03 -0.04 2.79 2.88 2eofA12 ASN 16 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 2eofA12 ASN 16 HD22 0.04 0.02 -0.02 -0.04 7.74 7.74 2eofA12 GLU 17 H 0.00 -0.03 0.19 -0.55 8.60 8.21 2eofA12 GLU 17 HA -0.09 0.18 0.48 -0.75 4.29 4.11 2eofA12 GLU 17 HB2 -0.30 -0.01 0.17 -0.04 2.09 1.91 2eofA12 GLU 17 HB3 -0.87 -0.05 0.12 -0.04 1.99 1.15 2eofA12 GLU 17 HG2 -0.40 0.05 0.01 -0.04 2.34 1.96 2eofA12 GLU 17 HG3 -0.22 0.05 -0.04 -0.04 2.34 2.08 2eofA12 CYS 18 H 0.07 -0.08 0.01 -0.55 8.50 7.96 2eofA12 CYS 18 HA 0.05 0.26 0.63 -0.75 4.58 4.76 2eofA12 CYS 18 HB2 0.17 0.08 -0.01 -0.04 2.97 3.18 2eofA12 CYS 18 HB3 0.33 0.04 0.01 -0.04 2.97 3.30 2eofA12 GLN 19 H 0.13 -0.22 -0.50 -0.55 8.47 7.33 2eofA12 GLN 19 HA 0.10 0.20 -0.15 -0.75 4.36 3.76 2eofA12 GLN 19 HB2 0.04 0.16 0.07 -0.04 2.15 2.38 2eofA12 GLN 19 HB3 0.04 -0.02 0.00 -0.04 2.02 2.00 2eofA12 GLN 19 HG2 0.04 0.07 -0.43 -0.04 2.40 2.04 2eofA12 GLN 19 HG3 0.03 0.08 -0.65 -0.04 2.39 1.81 2eofA12 GLN 19 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 2eofA12 GLN 19 HE22 0.02 -0.07 -0.02 -0.04 7.69 7.58 2eofA12 LYS 20 H 0.18 -0.09 -0.12 -0.55 8.42 7.83 2eofA12 LYS 20 HA -0.05 0.24 0.87 -0.75 4.32 4.63 2eofA12 LYS 20 HB2 -0.01 -0.13 -0.00 -0.04 1.87 1.68 2eofA12 LYS 20 HB3 -0.41 0.11 -0.10 -0.04 1.79 1.34 2eofA12 LYS 20 HG2 -0.07 0.08 -0.09 -0.04 1.46 1.35 2eofA12 LYS 20 HG3 0.04 0.02 -0.31 -0.04 1.46 1.16 2eofA12 LYS 20 HD2 -0.07 -0.06 -0.07 -0.04 1.69 1.45 2eofA12 LYS 20 HD3 -0.16 0.03 -0.05 -0.04 1.68 1.45 2eofA12 LYS 20 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 2eofA12 LYS 20 HE3 0.05 0.00 -0.06 -0.04 2.99 2.94 2eofA12 ALA 21 H -0.09 0.17 0.14 -0.55 8.40 8.07 2eofA12 ALA 21 HA 0.11 0.25 0.64 -0.75 4.34 4.58 2eofA12 ALA 21 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2eofA12 PHE 22 H 0.29 0.30 0.13 -0.55 8.34 8.51 2eofA12 PHE 22 HA -0.02 0.23 0.87 -0.75 4.62 4.96 2eofA12 PHE 22 HB2 -0.00 0.00 -0.03 -0.04 3.15 3.08 2eofA12 PHE 22 HB3 -0.05 -0.16 0.10 -0.04 3.06 2.90 2eofA12 PHE 22 HD2 -0.05 -0.03 -0.09 -0.04 7.28 7.07 2eofA12 PHE 22 HE2 -0.22 -0.04 -0.04 -0.04 7.38 7.04 2eofA12 PHE 22 HZ -1.79 0.00 -0.06 -0.04 7.32 5.43 2eofA12 ASN 23 H 0.18 0.10 0.14 -0.55 8.53 8.40 2eofA12 ASN 23 HA 0.11 0.17 0.58 -0.75 4.76 4.87 2eofA12 ASN 23 HB2 0.05 0.04 0.03 -0.04 2.88 2.96 2eofA12 ASN 23 HB3 0.05 0.07 0.10 -0.04 2.79 2.97 2eofA12 ASN 23 HD21 0.02 0.06 -0.04 -0.04 7.03 7.04 2eofA12 ASN 23 HD22 0.02 -0.01 0.03 -0.04 7.74 7.73 2eofA12 THR 24 H 0.01 0.03 0.10 -0.55 8.28 7.87 2eofA12 THR 24 HA -0.15 0.33 0.85 -0.75 4.39 4.67 2eofA12 THR 24 HB -0.13 -0.09 0.15 -0.04 4.32 4.21 2eofA12 THR 24 HG23 0.02 0.08 -0.21 -0.04 1.22 1.07 2eofA12 LYS 25 H -0.57 0.23 0.13 -0.55 8.42 7.66 2eofA12 LYS 25 HA -0.70 0.14 0.47 -0.75 4.32 3.47 2eofA12 LYS 25 HB2 -0.36 0.10 0.11 -0.04 1.87 1.68 2eofA12 LYS 25 HB3 -0.18 -0.04 0.15 -0.04 1.79 1.68 2eofA12 LYS 25 HG2 -0.03 0.07 -0.02 -0.04 1.46 1.44 2eofA12 LYS 25 HG3 -0.13 -0.08 -0.13 -0.04 1.46 1.09 2eofA12 LYS 25 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2eofA12 LYS 25 HD3 0.28 0.06 -0.00 -0.04 1.68 1.97 2eofA12 LYS 25 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2eofA12 LYS 25 HE3 0.11 0.05 -0.01 -0.04 2.99 3.09 2eofA12 SER 26 H -0.17 0.14 0.04 -0.55 8.46 7.92 2eofA12 SER 26 HA -0.10 0.10 0.33 -0.75 4.49 4.07 2eofA12 SER 26 HB2 -0.06 0.07 0.11 -0.04 3.95 4.02 2eofA12 SER 26 HB3 -0.08 -0.07 0.07 -0.04 3.93 3.80 2eofA12 ASN 27 H -0.14 -0.00 -0.49 -0.55 8.53 7.35 2eofA12 ASN 27 HA -0.09 0.10 0.37 -0.75 4.76 4.38 2eofA12 ASN 27 HB2 -0.06 -0.04 0.06 -0.04 2.88 2.80 2eofA12 ASN 27 HB3 0.01 0.06 -0.03 -0.04 2.79 2.80 2eofA12 ASN 27 HD21 -0.06 -0.16 -0.03 -0.04 7.03 6.74 2eofA12 ASN 27 HD22 -0.02 0.09 -0.02 -0.04 7.74 7.75 2eofA12 LEU 28 H -0.33 0.28 -0.13 -0.55 8.37 7.64 2eofA12 LEU 28 HA -1.22 0.02 0.39 -0.75 4.35 2.79 2eofA12 LEU 28 HB2 -0.40 -0.01 0.07 -0.04 1.64 1.26 2eofA12 LEU 28 HB3 -0.29 0.09 0.24 -0.04 1.64 1.64 2eofA12 LEU 28 HG -0.12 0.03 -0.33 -0.04 1.64 1.17 2eofA12 LEU 28 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 2eofA12 LEU 28 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.80 2eofA12 MET 29 H -0.20 0.68 -0.07 -0.55 8.47 8.34 2eofA12 MET 29 HA -0.09 -0.01 0.34 -0.75 4.52 4.01 2eofA12 MET 29 HB2 -0.09 0.12 0.12 -0.04 2.15 2.25 2eofA12 MET 29 HB3 -0.07 0.01 -0.01 -0.04 2.03 1.93 2eofA12 MET 29 HG2 -0.06 -0.00 -0.00 -0.04 2.63 2.53 2eofA12 MET 29 HG3 -0.11 0.05 -0.12 -0.04 2.56 2.34 2eofA12 MET 29 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 2eofA12 VAL 30 H -0.11 0.46 -0.16 -0.55 8.24 7.87 2eofA12 VAL 30 HA -0.07 0.02 0.40 -0.75 4.13 3.72 2eofA12 VAL 30 HB -0.06 0.11 0.12 -0.04 2.12 2.24 2eofA12 VAL 30 HG13 -0.03 -0.02 0.01 -0.04 0.97 0.88 2eofA12 VAL 30 HG23 -0.05 0.03 0.05 -0.04 0.95 0.94 2eofA12 HIS 31 H -0.13 0.39 -0.31 -0.55 8.41 7.82 2eofA12 HIS 31 HA -0.11 0.01 0.46 -0.75 4.63 4.23 2eofA12 HIS 31 HB2 -0.19 -0.03 0.09 -0.04 3.26 3.09 2eofA12 HIS 31 HB3 -0.61 0.13 0.30 -0.04 3.20 2.98 2eofA12 HIS 31 HD2 -0.09 -0.05 0.00 -0.04 6.97 6.79 2eofA12 HIS 31 HE1 0.02 0.03 -0.06 -0.04 7.75 7.69 2eofA12 GLN 32 H -0.17 0.69 0.08 -0.55 8.47 8.53 2eofA12 GLN 32 HA -0.31 -0.12 0.37 -0.75 4.36 3.54 2eofA12 GLN 32 HB2 -0.08 0.21 0.15 -0.04 2.15 2.39 2eofA12 GLN 32 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.96 2eofA12 GLN 32 HG2 0.04 -0.17 0.08 -0.04 2.40 2.31 2eofA12 GLN 32 HG3 -0.07 0.23 -0.02 -0.04 2.39 2.50 2eofA12 GLN 32 HE21 0.02 -0.05 -0.10 -0.04 6.97 6.80 2eofA12 GLN 32 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 2eofA12 ARG 33 H -0.14 0.29 -0.49 -0.55 8.46 7.56 2eofA12 ARG 33 HA -0.07 0.05 0.43 -0.75 4.34 4.00 2eofA12 ARG 33 HB2 -0.09 0.34 0.19 -0.04 1.90 2.30 2eofA12 ARG 33 HB3 -0.06 -0.05 0.02 -0.04 1.80 1.67 2eofA12 ARG 33 HG2 -0.04 -0.00 0.10 -0.04 1.67 1.69 2eofA12 ARG 33 HG3 -0.06 0.01 0.09 -0.04 1.67 1.67 2eofA12 ARG 33 HD2 -0.05 0.04 0.09 -0.04 3.22 3.26 2eofA12 ARG 33 HD3 -0.04 -0.03 0.04 -0.04 3.22 3.16 2eofA12 THR 34 H -0.21 0.41 -0.03 -0.55 8.28 7.90 2eofA12 THR 34 HA -0.09 0.06 0.37 -0.75 4.39 3.98 2eofA12 THR 34 HB -0.12 -0.08 0.06 -0.04 4.32 4.14 2eofA12 THR 34 HG23 -0.06 -0.00 0.14 -0.04 1.22 1.25 2eofA12 HIS 35 H -0.36 0.39 -0.46 -0.55 8.41 7.44 2eofA12 HIS 35 HA -0.04 -0.02 0.47 -0.75 4.63 4.28 2eofA12 HIS 35 HB2 -0.09 0.18 0.22 -0.04 3.26 3.54 2eofA12 HIS 35 HB3 -0.04 -0.08 0.04 -0.04 3.20 3.08 2eofA12 HIS 35 HD2 -0.09 -0.07 0.12 -0.04 6.97 6.89 2eofA12 HIS 35 HE1 0.10 0.03 -0.05 -0.04 7.75 7.79 2eofA12 THR 36 H 0.02 0.29 0.11 -0.55 8.28 8.16 2eofA12 THR 36 HA 0.02 0.11 0.96 -0.75 4.39 4.72 2eofA12 THR 36 HB 0.02 -0.03 0.01 -0.04 4.32 4.27 2eofA12 THR 36 HG23 0.01 -0.01 0.10 -0.04 1.22 1.28 2eofA12 GLY 37 H 0.00 0.18 -0.00 -0.55 8.43 8.06 2eofA12 GLY 37 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 2eofA12 GLY 37 HA3 -0.02 0.16 0.90 -0.51 4.01 4.54 2eofA12 GLU 38 H -0.02 0.28 -0.09 -0.55 8.60 8.22 2eofA12 GLU 38 HA -0.00 0.19 0.92 -0.75 4.29 4.64 2eofA12 GLU 38 HB2 -0.01 -0.04 -0.10 -0.04 2.09 1.89 2eofA12 GLU 38 HB3 -0.01 -0.01 -0.08 -0.04 1.99 1.84 2eofA12 GLU 38 HG2 -0.00 -0.08 0.07 -0.04 2.34 2.29 2eofA12 GLU 38 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2eofA12 SER 39 H -0.00 0.20 0.12 -0.55 8.46 8.23 2eofA12 SER 39 HA -0.00 -0.00 0.60 -0.75 4.49 4.34 2eofA12 SER 39 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 2eofA12 SER 39 HB3 0.01 0.32 -0.11 -0.04 3.93 4.10 2eofA12 GLY 40 H 0.01 0.09 0.11 -0.55 8.43 8.09 2eofA12 GLY 40 HA2 0.00 0.11 0.44 -0.51 4.01 4.06 2eofA12 GLY 40 HA3 0.01 0.01 0.41 -0.51 4.01 3.92 2eofA12 PRO 41 HA 0.01 0.14 0.35 -0.51 4.44 4.43 2eofA12 PRO 41 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 2eofA12 PRO 41 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2eofA12 PRO 41 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 2eofA12 PRO 41 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 2eofA12 PRO 41 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2eofA12 PRO 41 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 2eofA12 SER 42 H 0.01 -0.07 -0.93 -0.55 8.46 6.93 2eofA12 SER 42 HA 0.02 -0.02 0.27 -0.75 4.49 4.00 2eofA12 SER 42 HB2 0.02 -0.07 0.02 -0.04 3.95 3.88 2eofA12 SER 42 HB3 0.03 0.05 0.01 -0.04 3.93 3.98 2eofA12 SER 43 H 0.01 0.05 0.29 -0.55 8.46 8.27 2eofA12 SER 43 HA 0.01 0.03 0.42 -0.75 4.49 4.20 2eofA12 SER 43 HB2 0.01 0.05 0.18 -0.04 3.95 4.15 2eofA12 SER 43 HB3 0.01 -0.05 0.16 -0.04 3.93 4.01 2eofA12 GLY 44 H 0.01 0.21 0.12 -0.55 8.43 8.23 2eofA12 GLY 44 HA2 0.01 0.01 0.14 -0.51 4.01 3.67 2eofA12 GLY 44 HA3 0.02 0.18 0.44 -0.51 4.01 4.14