============================================================================= 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 -5.151 -5.610 4.863 -99.200 -91.000 PHE 22 1.000 0.826 -1.794 -0.292 -99.200 -91.000 HIS 31 0.900 3.453 1.533 -0.010 -99.200 -91.000 HIS 35 0.900 4.347 5.827 0.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eofA1 GLY 1 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 2eofA1 GLY 1 HA3 -0.00 -0.04 0.21 -0.51 4.01 3.67 2eofA1 SER 2 H -0.00 0.08 0.13 -0.55 8.46 8.12 2eofA1 SER 2 HA -0.00 0.23 0.93 -0.75 4.49 4.89 2eofA1 SER 2 HB2 -0.00 0.00 0.16 -0.04 3.95 4.07 2eofA1 SER 2 HB3 -0.00 0.00 -0.04 -0.04 3.93 3.85 2eofA1 SER 3 H -0.00 0.25 0.22 -0.55 8.46 8.38 2eofA1 SER 3 HA -0.00 0.11 0.70 -0.75 4.49 4.54 2eofA1 SER 3 HB2 -0.00 0.11 -0.10 -0.04 3.95 3.92 2eofA1 SER 3 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 2eofA1 GLY 4 H -0.00 0.09 0.11 -0.55 8.43 8.08 2eofA1 GLY 4 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.88 2eofA1 GLY 4 HA3 -0.00 0.14 0.50 -0.51 4.01 4.14 2eofA1 SER 5 H -0.00 0.13 0.09 -0.55 8.46 8.14 2eofA1 SER 5 HA -0.00 0.17 0.75 -0.75 4.49 4.65 2eofA1 SER 5 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 2eofA1 SER 5 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95 2eofA1 SER 6 H -0.00 0.40 0.07 -0.55 8.46 8.37 2eofA1 SER 6 HA -0.00 0.11 0.81 -0.75 4.49 4.66 2eofA1 SER 6 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 2eofA1 SER 6 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 2eofA1 GLY 7 H -0.01 0.20 0.11 -0.55 8.43 8.18 2eofA1 GLY 7 HA2 -0.01 0.16 0.52 -0.51 4.01 4.18 2eofA1 GLY 7 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 2eofA1 THR 8 H -0.01 0.22 0.04 -0.55 8.28 7.99 2eofA1 THR 8 HA -0.01 0.14 0.91 -0.75 4.39 4.67 2eofA1 THR 8 HB -0.00 0.01 0.05 -0.04 4.32 4.33 2eofA1 THR 8 HG23 -0.00 0.05 -0.20 -0.04 1.22 1.02 2eofA1 GLY 9 H -0.01 0.14 -0.08 -0.55 8.43 7.94 2eofA1 GLY 9 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 2eofA1 GLY 9 HA3 -0.01 0.13 0.57 -0.51 4.01 4.19 2eofA1 GLU 10 H -0.00 0.13 0.13 -0.55 8.60 8.31 2eofA1 GLU 10 HA -0.00 0.15 0.80 -0.75 4.29 4.49 2eofA1 GLU 10 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 2eofA1 GLU 10 HB3 -0.00 0.09 -0.06 -0.04 1.99 1.97 2eofA1 GLU 10 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 2eofA1 GLU 10 HG3 -0.00 -0.09 -0.06 -0.04 2.34 2.15 2eofA1 LYS 11 H 0.02 0.16 0.18 -0.55 8.42 8.22 2eofA1 LYS 11 HA 0.02 0.24 0.94 -0.75 4.32 4.77 2eofA1 LYS 11 HB2 0.10 -0.07 0.15 -0.04 1.87 2.02 2eofA1 LYS 11 HB3 0.18 0.14 0.20 -0.04 1.79 2.27 2eofA1 LYS 11 HG2 0.02 -0.04 -0.39 -0.04 1.46 1.01 2eofA1 LYS 11 HG3 0.05 -0.07 -0.35 -0.04 1.46 1.06 2eofA1 LYS 11 HD2 0.05 -0.08 -0.16 -0.04 1.69 1.45 2eofA1 LYS 11 HD3 0.11 0.06 0.05 -0.04 1.68 1.86 2eofA1 LYS 11 HE2 0.03 0.09 0.04 -0.04 2.99 3.11 2eofA1 LYS 11 HE3 0.02 -0.08 -0.58 -0.04 2.99 2.31 2eofA1 PRO 12 HA -0.14 0.09 0.37 -0.51 4.44 4.26 2eofA1 PRO 12 HB2 -0.58 -0.00 0.05 -0.04 2.28 1.71 2eofA1 PRO 12 HB3 -0.21 0.03 0.11 -0.04 2.02 1.91 2eofA1 PRO 12 HG2 -0.82 0.02 0.01 -0.04 2.03 1.20 2eofA1 PRO 12 HG3 -0.17 0.04 0.09 -0.04 2.03 1.94 2eofA1 PRO 12 HD2 0.07 0.18 0.27 -0.04 3.68 4.16 2eofA1 PRO 12 HD3 -0.04 0.17 0.21 -0.04 3.65 3.95 2eofA1 TYR 13 H 0.05 0.11 -0.56 -0.55 8.29 7.34 2eofA1 TYR 13 HA 0.05 0.18 0.90 -0.75 4.56 4.94 2eofA1 TYR 13 HB2 0.12 -0.00 -0.05 -0.04 3.06 3.08 2eofA1 TYR 13 HB3 0.05 -0.02 -0.10 -0.04 2.98 2.88 2eofA1 TYR 13 HD2 0.04 0.14 -0.14 -0.04 7.15 7.15 2eofA1 TYR 13 HE2 0.02 0.10 0.00 -0.04 6.85 6.93 2eofA1 GLU 14 H 0.14 0.25 0.09 -0.55 8.60 8.53 2eofA1 GLU 14 HA 0.20 0.19 0.70 -0.75 4.29 4.62 2eofA1 GLU 14 HB2 0.07 0.01 -0.08 -0.04 2.09 2.05 2eofA1 GLU 14 HB3 0.09 0.04 -0.19 -0.04 1.99 1.89 2eofA1 GLU 14 HG2 0.08 -0.01 -0.13 -0.04 2.34 2.24 2eofA1 GLU 14 HG3 0.05 0.08 -0.29 -0.04 2.34 2.14 2eofA1 CYS 15 H 0.24 0.26 0.03 -0.55 8.50 8.48 2eofA1 CYS 15 HA 0.16 0.14 0.59 -0.75 4.58 4.72 2eofA1 CYS 15 HB2 0.49 0.30 0.18 -0.04 2.97 3.90 2eofA1 CYS 15 HB3 0.31 -0.38 0.23 -0.04 2.97 3.08 2eofA1 ASN 16 H 0.09 0.23 0.16 -0.55 8.53 8.47 2eofA1 ASN 16 HA 0.05 0.18 0.58 -0.75 4.76 4.82 2eofA1 ASN 16 HB2 0.05 0.03 0.10 -0.04 2.88 3.02 2eofA1 ASN 16 HB3 0.04 0.01 0.13 -0.04 2.79 2.92 2eofA1 ASN 16 HD21 0.02 -0.01 0.09 -0.04 7.03 7.09 2eofA1 ASN 16 HD22 0.01 0.01 0.07 -0.04 7.74 7.79 2eofA1 GLU 17 H 0.10 -0.21 -0.74 -0.55 8.60 7.20 2eofA1 GLU 17 HA -0.02 0.28 0.89 -0.75 4.29 4.68 2eofA1 GLU 17 HB2 -0.02 -0.12 0.05 -0.04 2.09 1.97 2eofA1 GLU 17 HB3 -0.24 0.10 -0.02 -0.04 1.99 1.79 2eofA1 GLU 17 HG2 -0.05 0.07 -0.01 -0.04 2.34 2.32 2eofA1 GLU 17 HG3 0.01 -0.06 -0.47 -0.04 2.34 1.78 2eofA1 CYS 18 H 0.13 -0.12 0.08 -0.55 8.50 8.05 2eofA1 CYS 18 HA 0.02 0.31 0.88 -0.75 4.58 5.03 2eofA1 CYS 18 HB2 0.12 0.06 0.07 -0.04 2.97 3.18 2eofA1 CYS 18 HB3 0.02 0.06 -0.04 -0.04 2.97 2.97 2eofA1 GLN 19 H 0.12 -0.11 0.01 -0.55 8.47 7.94 2eofA1 GLN 19 HA 0.10 0.21 0.38 -0.75 4.36 4.29 2eofA1 GLN 19 HB2 0.04 0.27 0.08 -0.04 2.15 2.50 2eofA1 GLN 19 HB3 0.04 -0.04 0.18 -0.04 2.02 2.16 2eofA1 GLN 19 HG2 0.04 -0.05 -0.41 -0.04 2.40 1.94 2eofA1 GLN 19 HG3 0.03 0.01 -0.12 -0.04 2.39 2.27 2eofA1 GLN 19 HE21 0.04 -0.01 -0.17 -0.04 6.97 6.78 2eofA1 GLN 19 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 2eofA1 LYS 20 H 0.23 -0.06 0.06 -0.55 8.42 8.09 2eofA1 LYS 20 HA -0.02 0.24 0.95 -0.75 4.32 4.74 2eofA1 LYS 20 HB2 0.11 0.04 -0.12 -0.04 1.87 1.86 2eofA1 LYS 20 HB3 0.16 -0.08 0.05 -0.04 1.79 1.88 2eofA1 LYS 20 HG2 -0.77 0.10 -0.14 -0.04 1.46 0.61 2eofA1 LYS 20 HG3 -0.20 0.02 0.05 -0.04 1.46 1.29 2eofA1 LYS 20 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.62 2eofA1 LYS 20 HD3 -0.11 -0.04 -0.05 -0.04 1.68 1.45 2eofA1 LYS 20 HE2 -0.19 0.02 -0.01 -0.04 2.99 2.77 2eofA1 LYS 20 HE3 -0.08 -0.00 -0.02 -0.04 2.99 2.85 2eofA1 ALA 21 H -0.08 0.18 0.16 -0.55 8.40 8.11 2eofA1 ALA 21 HA 0.14 0.30 0.69 -0.75 4.34 4.72 2eofA1 ALA 21 HB3 -0.01 0.00 0.14 -0.04 1.41 1.51 2eofA1 PHE 22 H 0.29 0.44 0.24 -0.55 8.34 8.75 2eofA1 PHE 22 HA -0.03 0.20 0.83 -0.75 4.62 4.86 2eofA1 PHE 22 HB2 -0.02 -0.00 -0.06 -0.04 3.15 3.02 2eofA1 PHE 22 HB3 -0.08 -0.14 0.07 -0.04 3.06 2.87 2eofA1 PHE 22 HD2 -0.07 -0.03 -0.14 -0.04 7.28 6.99 2eofA1 PHE 22 HE2 -0.27 -0.03 -0.06 -0.04 7.38 6.99 2eofA1 PHE 22 HZ -2.28 0.02 -0.08 -0.04 7.32 4.95 2eofA1 ASN 23 H 0.12 0.12 0.14 -0.55 8.53 8.36 2eofA1 ASN 23 HA 0.12 0.17 0.59 -0.75 4.76 4.88 2eofA1 ASN 23 HB2 0.04 0.03 0.03 -0.04 2.88 2.94 2eofA1 ASN 23 HB3 0.03 0.06 0.08 -0.04 2.79 2.93 2eofA1 ASN 23 HD21 0.03 0.06 0.10 -0.04 7.03 7.17 2eofA1 ASN 23 HD22 0.05 0.03 0.06 -0.04 7.74 7.84 2eofA1 THR 24 H -0.02 0.04 0.08 -0.55 8.28 7.84 2eofA1 THR 24 HA -0.34 0.31 0.92 -0.75 4.39 4.52 2eofA1 THR 24 HB -0.16 -0.10 0.10 -0.04 4.32 4.12 2eofA1 THR 24 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 2eofA1 LYS 25 H -0.57 0.22 0.14 -0.55 8.42 7.66 2eofA1 LYS 25 HA -0.52 0.14 0.48 -0.75 4.32 3.66 2eofA1 LYS 25 HB2 -0.27 0.10 0.08 -0.04 1.87 1.75 2eofA1 LYS 25 HB3 -0.17 -0.02 0.15 -0.04 1.79 1.71 2eofA1 LYS 25 HG2 -0.09 -0.08 -0.24 -0.04 1.46 1.01 2eofA1 LYS 25 HG3 0.03 0.06 0.00 -0.04 1.46 1.51 2eofA1 LYS 25 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2eofA1 LYS 25 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 2eofA1 LYS 25 HE2 0.05 0.04 -0.00 -0.04 2.99 3.04 2eofA1 LYS 25 HE3 0.12 0.02 -0.00 -0.04 2.99 3.09 2eofA1 SER 26 H -0.17 0.12 0.02 -0.55 8.46 7.89 2eofA1 SER 26 HA -0.09 0.10 0.32 -0.75 4.49 4.07 2eofA1 SER 26 HB2 -0.08 -0.05 0.03 -0.04 3.95 3.81 2eofA1 SER 26 HB3 -0.06 0.09 0.01 -0.04 3.93 3.93 2eofA1 ASN 27 H -0.14 0.01 -0.49 -0.55 8.53 7.37 2eofA1 ASN 27 HA -0.09 0.10 0.36 -0.75 4.76 4.37 2eofA1 ASN 27 HB2 -0.07 0.02 0.04 -0.04 2.88 2.83 2eofA1 ASN 27 HB3 -0.00 0.08 -0.03 -0.04 2.79 2.79 2eofA1 ASN 27 HD21 0.06 -0.00 0.02 -0.04 7.03 7.07 2eofA1 ASN 27 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 2eofA1 LEU 28 H -0.33 0.23 -0.18 -0.55 8.37 7.55 2eofA1 LEU 28 HA -1.08 0.05 0.33 -0.75 4.35 2.90 2eofA1 LEU 28 HB2 -0.46 0.01 0.01 -0.04 1.64 1.16 2eofA1 LEU 28 HB3 -0.25 0.06 0.21 -0.04 1.64 1.61 2eofA1 LEU 28 HG -0.10 0.02 -0.37 -0.04 1.64 1.15 2eofA1 LEU 28 HD13 -0.09 -0.00 -0.16 -0.04 0.93 0.63 2eofA1 LEU 28 HD23 0.09 -0.00 -0.14 -0.04 0.89 0.80 2eofA1 MET 29 H -0.17 0.69 -0.05 -0.55 8.47 8.39 2eofA1 MET 29 HA -0.07 0.01 0.34 -0.75 4.52 4.06 2eofA1 MET 29 HB2 -0.08 0.10 0.11 -0.04 2.15 2.25 2eofA1 MET 29 HB3 -0.05 0.00 0.00 -0.04 2.03 1.94 2eofA1 MET 29 HG2 -0.07 0.00 -0.01 -0.04 2.63 2.52 2eofA1 MET 29 HG3 -0.06 -0.06 -0.11 -0.04 2.56 2.29 2eofA1 MET 29 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 2eofA1 VAL 30 H -0.10 0.48 -0.18 -0.55 8.24 7.89 2eofA1 VAL 30 HA -0.06 0.01 0.48 -0.75 4.13 3.80 2eofA1 VAL 30 HB -0.06 0.11 0.11 -0.04 2.12 2.24 2eofA1 VAL 30 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.85 2eofA1 VAL 30 HG23 -0.05 0.04 0.06 -0.04 0.95 0.96 2eofA1 HIS 31 H -0.12 0.50 -0.26 -0.55 8.41 7.99 2eofA1 HIS 31 HA -0.20 0.00 0.41 -0.75 4.63 4.09 2eofA1 HIS 31 HB2 -0.24 -0.05 0.05 -0.04 3.26 2.98 2eofA1 HIS 31 HB3 -0.60 0.06 0.20 -0.04 3.20 2.82 2eofA1 HIS 31 HD2 -0.12 -0.05 -0.14 -0.04 6.97 6.61 2eofA1 HIS 31 HE1 0.16 0.03 -0.02 -0.04 7.75 7.87 2eofA1 GLN 32 H -0.13 0.42 -0.48 -0.55 8.47 7.73 2eofA1 GLN 32 HA -0.02 0.01 0.54 -0.75 4.36 4.14 2eofA1 GLN 32 HB2 -0.04 0.23 0.22 -0.04 2.15 2.53 2eofA1 GLN 32 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 2eofA1 GLN 32 HG2 0.07 -0.15 -0.01 -0.04 2.40 2.26 2eofA1 GLN 32 HG3 -0.04 0.26 -0.08 -0.04 2.39 2.50 2eofA1 GLN 32 HE21 0.02 0.01 0.00 -0.04 6.97 6.97 2eofA1 GLN 32 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 2eofA1 ARG 33 H -0.07 0.30 0.04 -0.55 8.46 8.18 2eofA1 ARG 33 HA -0.01 0.08 0.51 -0.75 4.34 4.17 2eofA1 ARG 33 HB2 -0.02 0.02 0.05 -0.04 1.90 1.90 2eofA1 ARG 33 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.83 2eofA1 ARG 33 HG2 -0.06 0.08 0.28 -0.04 1.67 1.93 2eofA1 ARG 33 HG3 -0.04 0.03 -0.01 -0.04 1.67 1.61 2eofA1 ARG 33 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 2eofA1 ARG 33 HD3 -0.04 -0.07 0.03 -0.04 3.22 3.11 2eofA1 THR 34 H -0.11 0.55 -0.05 -0.55 8.28 8.12 2eofA1 THR 34 HA -0.04 0.02 0.27 -0.75 4.39 3.89 2eofA1 THR 34 HB -0.08 0.12 0.09 -0.04 4.32 4.42 2eofA1 THR 34 HG23 -0.22 -0.02 -0.14 -0.04 1.22 0.80 2eofA1 HIS 35 H -0.21 0.17 -0.79 -0.55 8.41 7.03 2eofA1 HIS 35 HA -0.09 -0.04 0.26 -0.75 4.63 4.01 2eofA1 HIS 35 HB2 -0.10 0.30 0.07 -0.04 3.26 3.49 2eofA1 HIS 35 HB3 -0.07 -0.06 -0.07 -0.04 3.20 2.97 2eofA1 HIS 35 HD2 -0.18 -0.02 0.19 -0.04 6.97 6.92 2eofA1 HIS 35 HE1 0.06 -0.06 -0.01 -0.04 7.75 7.70 2eofA1 THR 36 H 0.04 0.35 -0.41 -0.55 8.28 7.71 2eofA1 THR 36 HA 0.02 0.04 0.70 -0.75 4.39 4.40 2eofA1 THR 36 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 2eofA1 THR 36 HG23 0.01 0.05 0.16 -0.04 1.22 1.39 2eofA1 GLY 37 H 0.02 0.24 0.00 -0.55 8.43 8.15 2eofA1 GLY 37 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 2eofA1 GLY 37 HA3 0.00 0.10 0.59 -0.51 4.01 4.20 2eofA1 GLU 38 H 0.00 0.24 -0.01 -0.55 8.60 8.29 2eofA1 GLU 38 HA 0.01 -0.06 0.35 -0.75 4.29 3.83 2eofA1 GLU 38 HB2 0.01 -0.01 0.10 -0.04 2.09 2.14 2eofA1 GLU 38 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 2eofA1 GLU 38 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.25 2eofA1 GLU 38 HG3 0.02 0.09 -0.18 -0.04 2.34 2.22 2eofA1 SER 39 H 0.01 0.03 0.25 -0.55 8.46 8.20 2eofA1 SER 39 HA 0.01 0.01 0.40 -0.75 4.49 4.16 2eofA1 SER 39 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2eofA1 SER 39 HB3 0.01 0.00 0.19 -0.04 3.93 4.09 2eofA1 GLY 40 H 0.02 0.13 0.12 -0.55 8.43 8.16 2eofA1 GLY 40 HA2 0.02 0.05 0.65 -0.51 4.01 4.21 2eofA1 GLY 40 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 2eofA1 PRO 41 HA 0.02 0.01 0.47 -0.51 4.44 4.43 2eofA1 PRO 41 HB2 0.01 0.08 -0.11 -0.04 2.28 2.23 2eofA1 PRO 41 HB3 0.03 0.00 0.08 -0.04 2.02 2.09 2eofA1 PRO 41 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 2eofA1 PRO 41 HG3 0.08 0.03 0.07 -0.04 2.03 2.16 2eofA1 PRO 41 HD2 0.04 0.24 0.24 -0.04 3.68 4.16 2eofA1 PRO 41 HD3 0.05 0.09 0.16 -0.04 3.65 3.91 2eofA1 SER 42 H 0.01 0.11 0.15 -0.55 8.46 8.19 2eofA1 SER 42 HA 0.00 0.04 0.51 -0.75 4.49 4.30 2eofA1 SER 42 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 2eofA1 SER 42 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 2eofA1 SER 43 H 0.00 0.17 0.20 -0.55 8.46 8.28 2eofA1 SER 43 HA -0.01 0.07 0.29 -0.75 4.49 4.08 2eofA1 SER 43 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2eofA1 SER 43 HB3 -0.00 -0.10 0.10 -0.04 3.93 3.88 2eofA1 GLY 44 H -0.00 -0.05 -0.29 -0.55 8.43 7.53 2eofA1 GLY 44 HA2 -0.00 0.01 0.09 -0.51 4.01 3.60 2eofA1 GLY 44 HA3 -0.01 0.28 0.65 -0.51 4.01 4.42