============================================================================= 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 -5.125 -5.687 4.935 -99.200 -91.000 PHE 22 1.000 0.871 -1.671 0.204 -99.200 -91.000 HIS 31 0.900 3.862 2.242 0.200 -99.200 -91.000 HIS 35 0.900 3.801 6.696 0.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eofA6 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 2eofA6 GLY 1 HA3 -0.00 -0.07 0.18 -0.51 4.01 3.61 2eofA6 SER 2 H -0.00 0.09 0.04 -0.55 8.46 8.05 2eofA6 SER 2 HA -0.00 0.11 0.61 -0.75 4.49 4.46 2eofA6 SER 2 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.07 2eofA6 SER 2 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 2eofA6 SER 3 H -0.00 0.31 0.21 -0.55 8.46 8.43 2eofA6 SER 3 HA -0.00 0.12 0.88 -0.75 4.49 4.73 2eofA6 SER 3 HB2 0.00 0.06 -0.07 -0.04 3.95 3.90 2eofA6 SER 3 HB3 0.00 0.00 0.10 -0.04 3.93 4.00 2eofA6 GLY 4 H -0.00 0.17 0.07 -0.55 8.43 8.12 2eofA6 GLY 4 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 2eofA6 GLY 4 HA3 -0.00 0.15 0.51 -0.51 4.01 4.16 2eofA6 SER 5 H -0.00 0.14 0.13 -0.55 8.46 8.18 2eofA6 SER 5 HA -0.01 0.06 0.74 -0.75 4.49 4.52 2eofA6 SER 5 HB2 -0.01 -0.00 0.20 -0.04 3.95 4.10 2eofA6 SER 5 HB3 -0.01 0.09 0.10 -0.04 3.93 4.06 2eofA6 SER 6 H -0.01 0.10 0.20 -0.55 8.46 8.20 2eofA6 SER 6 HA -0.01 0.08 0.42 -0.75 4.49 4.23 2eofA6 SER 6 HB2 -0.01 0.01 0.13 -0.04 3.95 4.03 2eofA6 SER 6 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 2eofA6 GLY 7 H -0.01 0.05 0.09 -0.55 8.43 8.01 2eofA6 GLY 7 HA2 -0.01 -0.06 0.40 -0.51 4.01 3.84 2eofA6 GLY 7 HA3 -0.01 0.10 0.35 -0.51 4.01 3.94 2eofA6 THR 8 H -0.00 0.10 0.10 -0.55 8.28 7.93 2eofA6 THR 8 HA -0.00 0.16 0.67 -0.75 4.39 4.47 2eofA6 THR 8 HB -0.00 0.00 0.21 -0.04 4.32 4.49 2eofA6 THR 8 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 2eofA6 GLY 9 H -0.01 0.29 0.09 -0.55 8.43 8.25 2eofA6 GLY 9 HA2 -0.00 0.19 0.69 -0.51 4.01 4.38 2eofA6 GLY 9 HA3 -0.01 0.05 0.32 -0.51 4.01 3.86 2eofA6 GLU 10 H -0.00 0.20 -0.51 -0.55 8.60 7.74 2eofA6 GLU 10 HA 0.00 0.03 0.38 -0.75 4.29 3.95 2eofA6 GLU 10 HB2 -0.00 0.01 0.11 -0.04 2.09 2.16 2eofA6 GLU 10 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 2eofA6 GLU 10 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 2eofA6 GLU 10 HG3 -0.00 -0.05 -0.03 -0.04 2.34 2.22 2eofA6 LYS 11 H 0.02 0.21 0.35 -0.55 8.42 8.45 2eofA6 LYS 11 HA 0.01 0.20 0.86 -0.75 4.32 4.64 2eofA6 LYS 11 HB2 0.08 -0.09 0.19 -0.04 1.87 2.01 2eofA6 LYS 11 HB3 0.14 0.11 0.21 -0.04 1.79 2.21 2eofA6 LYS 11 HG2 0.03 0.04 -0.29 -0.04 1.46 1.19 2eofA6 LYS 11 HG3 0.05 -0.08 -0.13 -0.04 1.46 1.26 2eofA6 LYS 11 HD2 0.11 0.17 0.10 -0.04 1.69 2.04 2eofA6 LYS 11 HD3 0.05 0.01 -0.01 -0.04 1.68 1.68 2eofA6 LYS 11 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.88 2eofA6 LYS 11 HE3 0.02 -0.02 -0.13 -0.04 2.99 2.82 2eofA6 PRO 12 HA -0.17 0.09 0.38 -0.51 4.44 4.22 2eofA6 PRO 12 HB2 -0.73 -0.02 0.04 -0.04 2.28 1.52 2eofA6 PRO 12 HB3 -0.24 0.03 0.11 -0.04 2.02 1.88 2eofA6 PRO 12 HG2 -0.69 0.03 0.03 -0.04 2.03 1.36 2eofA6 PRO 12 HG3 -0.16 0.03 0.10 -0.04 2.03 1.96 2eofA6 PRO 12 HD2 0.04 0.19 0.28 -0.04 3.68 4.16 2eofA6 PRO 12 HD3 -0.05 0.18 0.23 -0.04 3.65 3.97 2eofA6 TYR 13 H 0.03 0.15 -0.52 -0.55 8.29 7.40 2eofA6 TYR 13 HA 0.04 0.19 0.91 -0.75 4.56 4.94 2eofA6 TYR 13 HB2 0.12 -0.07 -0.14 -0.04 3.06 2.94 2eofA6 TYR 13 HB3 0.02 0.00 -0.14 -0.04 2.98 2.83 2eofA6 TYR 13 HD2 0.03 0.13 -0.25 -0.04 7.15 7.02 2eofA6 TYR 13 HE2 0.02 0.14 0.06 -0.04 6.85 7.03 2eofA6 GLU 14 H 0.12 0.23 0.08 -0.55 8.60 8.49 2eofA6 GLU 14 HA 0.22 0.26 0.78 -0.75 4.29 4.80 2eofA6 GLU 14 HB2 0.07 0.02 -0.09 -0.04 2.09 2.05 2eofA6 GLU 14 HB3 0.09 0.00 -0.18 -0.04 1.99 1.86 2eofA6 GLU 14 HG2 0.09 0.06 -0.31 -0.04 2.34 2.14 2eofA6 GLU 14 HG3 0.05 0.04 -0.13 -0.04 2.34 2.25 2eofA6 CYS 15 H 0.21 0.19 0.03 -0.55 8.50 8.39 2eofA6 CYS 15 HA 0.13 0.20 0.82 -0.75 4.58 4.98 2eofA6 CYS 15 HB2 0.42 0.33 0.19 -0.04 2.97 3.86 2eofA6 CYS 15 HB3 0.28 -0.39 0.25 -0.04 2.97 3.07 2eofA6 ASN 16 H 0.07 0.27 0.16 -0.55 8.53 8.48 2eofA6 ASN 16 HA 0.04 0.17 0.53 -0.75 4.76 4.75 2eofA6 ASN 16 HB2 0.02 0.06 0.20 -0.04 2.88 3.12 2eofA6 ASN 16 HB3 0.03 0.03 0.07 -0.04 2.79 2.89 2eofA6 ASN 16 HD21 0.02 0.02 0.04 -0.04 7.03 7.06 2eofA6 ASN 16 HD22 0.03 0.03 0.06 -0.04 7.74 7.82 2eofA6 GLU 17 H 0.09 -0.24 -0.81 -0.55 8.60 7.10 2eofA6 GLU 17 HA -0.05 0.29 0.89 -0.75 4.29 4.67 2eofA6 GLU 17 HB2 -0.12 -0.11 0.01 -0.04 2.09 1.83 2eofA6 GLU 17 HB3 -0.39 0.09 -0.02 -0.04 1.99 1.62 2eofA6 GLU 17 HG2 -0.03 -0.13 -0.41 -0.04 2.34 1.73 2eofA6 GLU 17 HG3 -0.14 0.04 -0.06 -0.04 2.34 2.15 2eofA6 CYS 18 H 0.16 -0.19 0.07 -0.55 8.50 8.00 2eofA6 CYS 18 HA 0.07 0.31 0.87 -0.75 4.58 5.07 2eofA6 CYS 18 HB2 0.17 0.07 0.08 -0.04 2.97 3.25 2eofA6 CYS 18 HB3 0.26 0.06 -0.08 -0.04 2.97 3.17 2eofA6 GLN 19 H 0.12 -0.02 0.11 -0.55 8.47 8.13 2eofA6 GLN 19 HA 0.09 0.16 0.41 -0.75 4.36 4.27 2eofA6 GLN 19 HB2 0.05 0.25 -0.11 -0.04 2.15 2.30 2eofA6 GLN 19 HB3 0.04 -0.03 0.23 -0.04 2.02 2.22 2eofA6 GLN 19 HG2 0.04 -0.04 -0.21 -0.04 2.40 2.16 2eofA6 GLN 19 HG3 0.03 0.02 -0.10 -0.04 2.39 2.30 2eofA6 GLN 19 HE21 0.03 0.01 -0.07 -0.04 6.97 6.90 2eofA6 GLN 19 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.59 2eofA6 LYS 20 H 0.21 -0.08 0.06 -0.55 8.42 8.05 2eofA6 LYS 20 HA 0.01 0.25 0.95 -0.75 4.32 4.77 2eofA6 LYS 20 HB2 0.05 0.07 -0.09 -0.04 1.87 1.86 2eofA6 LYS 20 HB3 0.22 -0.12 0.07 -0.04 1.79 1.93 2eofA6 LYS 20 HG2 -0.67 0.15 -0.24 -0.04 1.46 0.66 2eofA6 LYS 20 HG3 -0.22 0.04 0.03 -0.04 1.46 1.27 2eofA6 LYS 20 HD2 -0.21 -0.01 -0.04 -0.04 1.69 1.38 2eofA6 LYS 20 HD3 -0.69 -0.05 -0.07 -0.04 1.68 0.83 2eofA6 LYS 20 HE2 -0.24 0.03 -0.00 -0.04 2.99 2.74 2eofA6 LYS 20 HE3 -0.21 -0.01 -0.02 -0.04 2.99 2.71 2eofA6 ALA 21 H -0.02 0.19 0.19 -0.55 8.40 8.21 2eofA6 ALA 21 HA 0.21 0.24 0.78 -0.75 4.34 4.82 2eofA6 ALA 21 HB3 0.03 0.00 0.15 -0.04 1.41 1.56 2eofA6 PHE 22 H 0.36 0.64 0.32 -0.55 8.34 9.11 2eofA6 PHE 22 HA 0.00 0.21 0.84 -0.75 4.62 4.92 2eofA6 PHE 22 HB2 0.05 0.01 -0.09 -0.04 3.15 3.08 2eofA6 PHE 22 HB3 -0.03 -0.23 0.08 -0.04 3.06 2.85 2eofA6 PHE 22 HD2 -0.01 -0.01 -0.26 -0.04 7.28 6.95 2eofA6 PHE 22 HE2 -0.10 0.01 -0.08 -0.04 7.38 7.17 2eofA6 PHE 22 HZ -1.14 -0.02 -0.06 -0.04 7.32 6.05 2eofA6 ASN 23 H 0.17 0.07 0.14 -0.55 8.53 8.37 2eofA6 ASN 23 HA 0.15 0.22 0.74 -0.75 4.76 5.11 2eofA6 ASN 23 HB2 0.05 0.08 0.07 -0.04 2.88 3.03 2eofA6 ASN 23 HB3 0.05 -0.09 0.19 -0.04 2.79 2.90 2eofA6 ASN 23 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 2eofA6 ASN 23 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 2eofA6 THR 24 H -0.03 0.03 0.16 -0.55 8.28 7.90 2eofA6 THR 24 HA -0.52 0.33 0.92 -0.75 4.39 4.36 2eofA6 THR 24 HB -0.18 -0.07 0.12 -0.04 4.32 4.15 2eofA6 THR 24 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.11 2eofA6 LYS 25 H -0.77 0.26 0.13 -0.55 8.42 7.49 2eofA6 LYS 25 HA -0.49 0.12 0.36 -0.75 4.32 3.55 2eofA6 LYS 25 HB2 -0.17 0.08 0.14 -0.04 1.87 1.88 2eofA6 LYS 25 HB3 -0.14 -0.01 0.08 -0.04 1.79 1.69 2eofA6 LYS 25 HG2 -0.07 -0.01 -0.08 -0.04 1.46 1.26 2eofA6 LYS 25 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 2eofA6 LYS 25 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 2eofA6 LYS 25 HD3 0.02 0.04 -0.00 -0.04 1.68 1.70 2eofA6 LYS 25 HE2 0.16 0.03 0.02 -0.04 2.99 3.15 2eofA6 LYS 25 HE3 0.28 -0.03 0.03 -0.04 2.99 3.22 2eofA6 SER 26 H -0.18 0.11 -0.13 -0.55 8.46 7.70 2eofA6 SER 26 HA -0.09 0.11 0.35 -0.75 4.49 4.11 2eofA6 SER 26 HB2 -0.06 0.07 0.08 -0.04 3.95 4.00 2eofA6 SER 26 HB3 -0.08 -0.07 0.06 -0.04 3.93 3.80 2eofA6 ASN 27 H -0.11 0.05 -0.28 -0.55 8.53 7.64 2eofA6 ASN 27 HA 0.01 0.08 0.35 -0.75 4.76 4.45 2eofA6 ASN 27 HB2 0.03 -0.10 0.16 -0.04 2.88 2.92 2eofA6 ASN 27 HB3 0.18 0.04 0.07 -0.04 2.79 3.04 2eofA6 ASN 27 HD21 0.15 -0.22 0.10 -0.04 7.03 7.02 2eofA6 ASN 27 HD22 0.08 0.10 0.03 -0.04 7.74 7.91 2eofA6 LEU 28 H -0.28 0.34 -0.25 -0.55 8.37 7.63 2eofA6 LEU 28 HA -1.37 0.04 0.40 -0.75 4.35 2.67 2eofA6 LEU 28 HB2 -0.59 -0.01 -0.04 -0.04 1.64 0.96 2eofA6 LEU 28 HB3 -0.28 0.12 0.14 -0.04 1.64 1.57 2eofA6 LEU 28 HG -0.19 0.01 -0.33 -0.04 1.64 1.09 2eofA6 LEU 28 HD13 -0.34 -0.02 -0.12 -0.04 0.93 0.40 2eofA6 LEU 28 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.77 2eofA6 MET 29 H -0.18 0.70 -0.01 -0.55 8.47 8.43 2eofA6 MET 29 HA -0.09 0.01 0.36 -0.75 4.52 4.04 2eofA6 MET 29 HB2 -0.08 0.07 0.19 -0.04 2.15 2.29 2eofA6 MET 29 HB3 -0.06 0.00 -0.04 -0.04 2.03 1.90 2eofA6 MET 29 HG2 -0.05 -0.01 0.02 -0.04 2.63 2.55 2eofA6 MET 29 HG3 -0.08 0.02 -0.05 -0.04 2.56 2.42 2eofA6 MET 29 HE3 -0.04 -0.03 -0.09 -0.04 2.10 1.89 2eofA6 VAL 30 H -0.08 0.57 -0.19 -0.55 8.24 7.99 2eofA6 VAL 30 HA -0.03 0.04 0.40 -0.75 4.13 3.78 2eofA6 VAL 30 HB 0.00 0.11 0.10 -0.04 2.12 2.29 2eofA6 VAL 30 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.87 2eofA6 VAL 30 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 2eofA6 HIS 31 H -0.04 0.36 -0.32 -0.55 8.41 7.87 2eofA6 HIS 31 HA -0.06 0.03 0.48 -0.75 4.63 4.34 2eofA6 HIS 31 HB2 0.13 0.03 0.11 -0.04 3.26 3.49 2eofA6 HIS 31 HB3 -0.38 0.12 0.26 -0.04 3.20 3.16 2eofA6 HIS 31 HD2 0.04 -0.05 -0.04 -0.04 6.97 6.87 2eofA6 HIS 31 HE1 -0.14 0.04 -0.07 -0.04 7.75 7.54 2eofA6 GLN 32 H -0.13 0.68 0.07 -0.55 8.47 8.54 2eofA6 GLN 32 HA -0.10 -0.05 0.31 -0.75 4.36 3.75 2eofA6 GLN 32 HB2 -0.06 0.17 0.06 -0.04 2.15 2.28 2eofA6 GLN 32 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.01 2eofA6 GLN 32 HG2 0.04 -0.11 0.05 -0.04 2.40 2.34 2eofA6 GLN 32 HG3 -0.07 0.12 0.08 -0.04 2.39 2.49 2eofA6 GLN 32 HE21 0.01 -0.08 0.02 -0.04 6.97 6.88 2eofA6 GLN 32 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2eofA6 ARG 33 H -0.11 0.17 -1.19 -0.55 8.46 6.79 2eofA6 ARG 33 HA -0.04 0.06 0.46 -0.75 4.34 4.07 2eofA6 ARG 33 HB2 -0.04 0.27 0.16 -0.04 1.90 2.24 2eofA6 ARG 33 HB3 -0.03 -0.05 -0.00 -0.04 1.80 1.68 2eofA6 ARG 33 HG2 -0.03 -0.06 -0.04 -0.04 1.67 1.49 2eofA6 ARG 33 HG3 -0.04 0.25 0.10 -0.04 1.67 1.94 2eofA6 ARG 33 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.14 2eofA6 ARG 33 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2eofA6 THR 34 H -0.12 0.43 0.15 -0.55 8.28 8.19 2eofA6 THR 34 HA -0.04 -0.05 0.39 -0.75 4.39 3.94 2eofA6 THR 34 HB -0.03 0.01 0.18 -0.04 4.32 4.44 2eofA6 THR 34 HG23 -0.21 -0.03 0.02 -0.04 1.22 0.96 2eofA6 HIS 35 H -0.21 0.27 -0.72 -0.55 8.41 7.21 2eofA6 HIS 35 HA -0.07 0.01 0.34 -0.75 4.63 4.15 2eofA6 HIS 35 HB2 -0.14 0.34 0.08 -0.04 3.26 3.50 2eofA6 HIS 35 HB3 -0.07 -0.00 -0.06 -0.04 3.20 3.03 2eofA6 HIS 35 HD2 -0.18 -0.03 -0.01 -0.04 6.97 6.70 2eofA6 HIS 35 HE1 0.13 0.01 -0.09 -0.04 7.75 7.76 2eofA6 THR 36 H 0.04 0.32 -0.15 -0.55 8.28 7.94 2eofA6 THR 36 HA 0.02 0.21 0.86 -0.75 4.39 4.72 2eofA6 THR 36 HB 0.01 -0.04 -0.02 -0.04 4.32 4.22 2eofA6 THR 36 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 2eofA6 GLY 37 H 0.01 0.13 -0.32 -0.55 8.43 7.70 2eofA6 GLY 37 HA2 -0.00 0.15 0.96 -0.51 4.01 4.61 2eofA6 GLY 37 HA3 -0.01 -0.02 0.23 -0.51 4.01 3.70 2eofA6 GLU 38 H 0.00 0.13 0.10 -0.55 8.60 8.28 2eofA6 GLU 38 HA 0.00 0.02 0.45 -0.75 4.29 4.01 2eofA6 GLU 38 HB2 0.01 0.13 0.13 -0.04 2.09 2.32 2eofA6 GLU 38 HB3 0.01 0.07 0.07 -0.04 1.99 2.11 2eofA6 GLU 38 HG2 0.00 -0.04 0.09 -0.04 2.34 2.35 2eofA6 GLU 38 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 2eofA6 SER 39 H 0.01 0.04 0.16 -0.55 8.46 8.11 2eofA6 SER 39 HA 0.01 0.11 0.56 -0.75 4.49 4.41 2eofA6 SER 39 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 2eofA6 SER 39 HB3 0.00 0.11 0.03 -0.04 3.93 4.03 2eofA6 GLY 40 H 0.01 0.13 0.17 -0.55 8.43 8.19 2eofA6 GLY 40 HA2 0.01 0.22 0.80 -0.51 4.01 4.53 2eofA6 GLY 40 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2eofA6 PRO 41 HA 0.01 0.10 0.34 -0.51 4.44 4.38 2eofA6 PRO 41 HB2 0.01 0.00 0.07 -0.04 2.28 2.32 2eofA6 PRO 41 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2eofA6 PRO 41 HG2 0.01 0.02 -0.01 -0.04 2.03 2.00 2eofA6 PRO 41 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2eofA6 PRO 41 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 2eofA6 PRO 41 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 2eofA6 SER 42 H 0.00 -0.04 -0.86 -0.55 8.46 7.02 2eofA6 SER 42 HA 0.00 -0.01 0.47 -0.75 4.49 4.20 2eofA6 SER 42 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 2eofA6 SER 42 HB3 0.00 -0.05 0.03 -0.04 3.93 3.88 2eofA6 SER 43 H 0.00 0.06 0.19 -0.55 8.46 8.16 2eofA6 SER 43 HA 0.00 0.03 0.36 -0.75 4.49 4.13 2eofA6 SER 43 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 2eofA6 SER 43 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 2eofA6 GLY 44 H 0.00 0.06 0.08 -0.55 8.43 8.03 2eofA6 GLY 44 HA2 0.00 0.01 0.15 -0.51 4.01 3.66 2eofA6 GLY 44 HA3 0.00 0.25 0.60 -0.51 4.01 4.35