============================================================================= 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 -4.997 -5.869 4.460 -99.200 -91.000 PHE 22 1.000 1.202 -2.020 -0.243 -99.200 -91.000 HIS 31 0.900 3.959 1.843 0.531 -99.200 -91.000 HIS 35 0.900 3.800 6.854 0.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eofA19 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 2eofA19 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 2eofA19 SER 2 H 0.00 0.21 0.09 -0.55 8.46 8.22 2eofA19 SER 2 HA 0.00 0.11 0.80 -0.75 4.49 4.64 2eofA19 SER 2 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2eofA19 SER 2 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.86 2eofA19 SER 3 H 0.00 0.26 0.19 -0.55 8.46 8.37 2eofA19 SER 3 HA 0.00 0.13 0.53 -0.75 4.49 4.40 2eofA19 SER 3 HB2 0.00 0.12 -0.24 -0.04 3.95 3.79 2eofA19 SER 3 HB3 0.00 -0.02 -0.17 -0.04 3.93 3.70 2eofA19 GLY 4 H 0.01 0.20 0.07 -0.55 8.43 8.15 2eofA19 GLY 4 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 2eofA19 GLY 4 HA3 0.01 0.10 0.33 -0.51 4.01 3.95 2eofA19 SER 5 H 0.01 0.37 0.29 -0.55 8.46 8.58 2eofA19 SER 5 HA 0.00 0.21 0.79 -0.75 4.49 4.74 2eofA19 SER 5 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 2eofA19 SER 5 HB3 0.00 0.00 -0.02 -0.04 3.93 3.88 2eofA19 SER 6 H 0.01 0.06 0.12 -0.55 8.46 8.10 2eofA19 SER 6 HA 0.00 0.15 0.62 -0.75 4.49 4.51 2eofA19 SER 6 HB2 0.00 0.01 0.12 -0.04 3.95 4.03 2eofA19 SER 6 HB3 0.00 -0.01 0.23 -0.04 3.93 4.12 2eofA19 GLY 7 H 0.01 0.38 0.07 -0.55 8.43 8.35 2eofA19 GLY 7 HA2 0.01 0.09 0.85 -0.51 4.01 4.46 2eofA19 GLY 7 HA3 0.02 0.10 0.22 -0.51 4.01 3.84 2eofA19 THR 8 H 0.01 0.08 0.05 -0.55 8.28 7.86 2eofA19 THR 8 HA 0.00 0.24 0.96 -0.75 4.39 4.84 2eofA19 THR 8 HB 0.00 -0.13 0.09 -0.04 4.32 4.24 2eofA19 THR 8 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.16 2eofA19 GLY 9 H 0.01 -0.01 0.12 -0.55 8.43 8.00 2eofA19 GLY 9 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 2eofA19 GLY 9 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 2eofA19 GLU 10 H 0.00 0.10 0.08 -0.55 8.60 8.24 2eofA19 GLU 10 HA -0.01 0.24 0.72 -0.75 4.29 4.49 2eofA19 GLU 10 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.14 2eofA19 GLU 10 HB3 -0.01 0.02 0.23 -0.04 1.99 2.19 2eofA19 GLU 10 HG2 -0.00 -0.05 -0.08 -0.04 2.34 2.16 2eofA19 GLU 10 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 2eofA19 LYS 11 H -0.00 0.34 -0.52 -0.55 8.42 7.69 2eofA19 LYS 11 HA -0.02 0.21 0.86 -0.75 4.32 4.62 2eofA19 LYS 11 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 2eofA19 LYS 11 HB3 0.08 -0.04 0.07 -0.04 1.79 1.86 2eofA19 LYS 11 HG2 0.02 0.01 -0.44 -0.04 1.46 1.01 2eofA19 LYS 11 HG3 0.03 -0.08 -0.11 -0.04 1.46 1.25 2eofA19 LYS 11 HD2 0.05 0.07 0.13 -0.04 1.69 1.89 2eofA19 LYS 11 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2eofA19 LYS 11 HE2 0.17 0.06 -0.13 -0.04 2.99 3.05 2eofA19 LYS 11 HE3 0.14 0.04 -0.09 -0.04 2.99 3.05 2eofA19 PRO 12 HA -0.20 0.13 0.39 -0.51 4.44 4.25 2eofA19 PRO 12 HB2 -0.83 -0.02 0.03 -0.04 2.28 1.43 2eofA19 PRO 12 HB3 -0.28 0.03 0.10 -0.04 2.02 1.83 2eofA19 PRO 12 HG2 -0.95 0.04 0.03 -0.04 2.03 1.10 2eofA19 PRO 12 HG3 -0.23 0.03 0.08 -0.04 2.03 1.87 2eofA19 PRO 12 HD2 -0.03 0.12 0.25 -0.04 3.68 3.97 2eofA19 PRO 12 HD3 -0.09 0.16 0.16 -0.04 3.65 3.84 2eofA19 TYR 13 H -0.06 0.08 -0.48 -0.55 8.29 7.28 2eofA19 TYR 13 HA 0.04 0.19 0.89 -0.75 4.56 4.92 2eofA19 TYR 13 HB2 0.12 -0.05 0.02 -0.04 3.06 3.11 2eofA19 TYR 13 HB3 0.05 -0.05 -0.05 -0.04 2.98 2.89 2eofA19 TYR 13 HD2 0.04 0.20 -0.09 -0.04 7.15 7.26 2eofA19 TYR 13 HE2 0.02 0.11 -0.01 -0.04 6.85 6.93 2eofA19 GLU 14 H 0.15 0.21 0.01 -0.55 8.60 8.42 2eofA19 GLU 14 HA 0.18 0.24 0.58 -0.75 4.29 4.54 2eofA19 GLU 14 HB2 0.06 0.01 -0.13 -0.04 2.09 1.99 2eofA19 GLU 14 HB3 0.08 0.09 -0.18 -0.04 1.99 1.93 2eofA19 GLU 14 HG2 0.08 -0.07 -0.25 -0.04 2.34 2.07 2eofA19 GLU 14 HG3 0.06 0.08 -0.44 -0.04 2.34 1.99 2eofA19 CYS 15 H 0.23 0.71 0.12 -0.55 8.50 9.01 2eofA19 CYS 15 HA 0.11 0.07 0.33 -0.75 4.58 4.34 2eofA19 CYS 15 HB2 0.32 0.18 0.14 -0.04 2.97 3.57 2eofA19 CYS 15 HB3 0.25 -0.33 0.05 -0.04 2.97 2.89 2eofA19 ASN 16 H 0.10 -0.02 0.21 -0.55 8.53 8.27 2eofA19 ASN 16 HA 0.04 0.35 0.92 -0.75 4.76 5.31 2eofA19 ASN 16 HB2 -0.00 0.07 -0.00 -0.04 2.88 2.90 2eofA19 ASN 16 HB3 0.02 0.10 0.04 -0.04 2.79 2.91 2eofA19 ASN 16 HD21 0.04 0.07 0.00 -0.04 7.03 7.11 2eofA19 ASN 16 HD22 0.04 0.04 0.07 -0.04 7.74 7.84 2eofA19 GLU 17 H -0.03 -0.04 0.19 -0.55 8.60 8.18 2eofA19 GLU 17 HA -0.12 0.20 0.51 -0.75 4.29 4.11 2eofA19 GLU 17 HB2 -0.41 0.04 0.16 -0.04 2.09 1.84 2eofA19 GLU 17 HB3 -1.21 -0.12 0.17 -0.04 1.99 0.80 2eofA19 GLU 17 HG2 -0.76 0.02 0.01 -0.04 2.34 1.57 2eofA19 GLU 17 HG3 -0.32 0.04 -0.12 -0.04 2.34 1.90 2eofA19 CYS 18 H 0.13 -0.06 0.02 -0.55 8.50 8.04 2eofA19 CYS 18 HA 0.09 0.26 0.63 -0.75 4.58 4.80 2eofA19 CYS 18 HB2 0.20 0.07 0.02 -0.04 2.97 3.22 2eofA19 CYS 18 HB3 0.45 0.04 0.02 -0.04 2.97 3.44 2eofA19 GLN 19 H 0.13 -0.19 -0.58 -0.55 8.47 7.27 2eofA19 GLN 19 HA 0.09 0.36 -0.13 -0.75 4.36 3.93 2eofA19 GLN 19 HB2 0.05 0.18 -0.26 -0.04 2.15 2.08 2eofA19 GLN 19 HB3 0.05 -0.05 0.05 -0.04 2.02 2.02 2eofA19 GLN 19 HG2 0.03 0.09 -0.49 -0.04 2.40 1.99 2eofA19 GLN 19 HG3 0.03 -0.02 -0.17 -0.04 2.39 2.19 2eofA19 GLN 19 HE21 0.02 0.36 0.14 -0.04 6.97 7.44 2eofA19 GLN 19 HE22 0.02 -0.07 0.11 -0.04 7.69 7.71 2eofA19 LYS 20 H 0.21 -0.14 -0.27 -0.55 8.42 7.66 2eofA19 LYS 20 HA 0.04 0.23 0.71 -0.75 4.32 4.54 2eofA19 LYS 20 HB2 0.17 -0.12 -0.04 -0.04 1.87 1.84 2eofA19 LYS 20 HB3 -0.18 0.09 0.02 -0.04 1.79 1.68 2eofA19 LYS 20 HG2 -0.01 0.06 -0.06 -0.04 1.46 1.41 2eofA19 LYS 20 HG3 0.09 0.06 -0.31 -0.04 1.46 1.26 2eofA19 LYS 20 HD2 0.08 -0.08 -0.06 -0.04 1.69 1.59 2eofA19 LYS 20 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 2eofA19 LYS 20 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 2eofA19 LYS 20 HE3 0.08 0.06 -0.03 -0.04 2.99 3.06 2eofA19 ALA 21 H -0.06 0.13 0.15 -0.55 8.40 8.07 2eofA19 ALA 21 HA 0.22 0.40 0.83 -0.75 4.34 5.03 2eofA19 ALA 21 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 2eofA19 PHE 22 H 0.34 0.36 0.13 -0.55 8.34 8.62 2eofA19 PHE 22 HA -0.01 0.15 0.79 -0.75 4.62 4.79 2eofA19 PHE 22 HB2 -0.04 0.03 -0.04 -0.04 3.15 3.06 2eofA19 PHE 22 HB3 -0.08 -0.10 0.03 -0.04 3.06 2.86 2eofA19 PHE 22 HD2 -0.05 -0.04 -0.37 -0.04 7.28 6.78 2eofA19 PHE 22 HE2 -0.20 -0.03 -0.16 -0.04 7.38 6.94 2eofA19 PHE 22 HZ -1.10 -0.01 -0.09 -0.04 7.32 6.08 2eofA19 ASN 23 H 0.08 0.14 0.13 -0.55 8.53 8.33 2eofA19 ASN 23 HA 0.11 0.12 0.43 -0.75 4.76 4.66 2eofA19 ASN 23 HB2 0.04 0.04 0.02 -0.04 2.88 2.94 2eofA19 ASN 23 HB3 0.03 0.05 0.12 -0.04 2.79 2.95 2eofA19 ASN 23 HD21 0.02 0.05 -0.03 -0.04 7.03 7.02 2eofA19 ASN 23 HD22 0.02 0.00 0.01 -0.04 7.74 7.74 2eofA19 THR 24 H 0.01 0.02 -0.05 -0.55 8.28 7.71 2eofA19 THR 24 HA -0.23 0.31 0.90 -0.75 4.39 4.62 2eofA19 THR 24 HB -0.13 -0.09 0.11 -0.04 4.32 4.17 2eofA19 THR 24 HG23 -0.01 0.06 -0.16 -0.04 1.22 1.06 2eofA19 LYS 25 H -0.49 0.21 0.13 -0.55 8.42 7.72 2eofA19 LYS 25 HA -0.65 0.17 0.51 -0.75 4.32 3.59 2eofA19 LYS 25 HB2 -0.29 0.13 0.08 -0.04 1.87 1.75 2eofA19 LYS 25 HB3 -0.17 -0.04 0.17 -0.04 1.79 1.71 2eofA19 LYS 25 HG2 -0.09 -0.05 -0.30 -0.04 1.46 0.98 2eofA19 LYS 25 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.43 2eofA19 LYS 25 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2eofA19 LYS 25 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2eofA19 LYS 25 HE2 0.11 0.03 -0.01 -0.04 2.99 3.08 2eofA19 LYS 25 HE3 0.27 0.01 0.00 -0.04 2.99 3.24 2eofA19 SER 26 H -0.15 0.15 0.05 -0.55 8.46 7.96 2eofA19 SER 26 HA -0.08 0.10 0.32 -0.75 4.49 4.07 2eofA19 SER 26 HB2 -0.07 -0.06 0.07 -0.04 3.95 3.85 2eofA19 SER 26 HB3 -0.05 0.09 -0.07 -0.04 3.93 3.86 2eofA19 ASN 27 H -0.12 0.01 -0.62 -0.55 8.53 7.24 2eofA19 ASN 27 HA -0.06 0.09 0.34 -0.75 4.76 4.37 2eofA19 ASN 27 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 2eofA19 ASN 27 HB3 -0.00 0.10 -0.01 -0.04 2.79 2.83 2eofA19 ASN 27 HD21 0.09 -0.03 0.01 -0.04 7.03 7.05 2eofA19 ASN 27 HD22 0.16 0.05 -0.01 -0.04 7.74 7.90 2eofA19 LEU 28 H -0.31 0.30 -0.17 -0.55 8.37 7.64 2eofA19 LEU 28 HA -0.98 0.01 0.40 -0.75 4.35 3.03 2eofA19 LEU 28 HB2 -0.48 -0.00 0.02 -0.04 1.64 1.14 2eofA19 LEU 28 HB3 -0.24 0.11 0.20 -0.04 1.64 1.67 2eofA19 LEU 28 HG -0.10 0.04 -0.37 -0.04 1.64 1.17 2eofA19 LEU 28 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.64 2eofA19 LEU 28 HD23 0.07 0.02 -0.16 -0.04 0.89 0.77 2eofA19 MET 29 H -0.15 0.54 -0.06 -0.55 8.47 8.25 2eofA19 MET 29 HA -0.06 0.02 0.31 -0.75 4.52 4.04 2eofA19 MET 29 HB2 -0.07 0.04 0.07 -0.04 2.15 2.15 2eofA19 MET 29 HB3 -0.04 0.03 -0.02 -0.04 2.03 1.95 2eofA19 MET 29 HG2 -0.08 0.02 -0.08 -0.04 2.63 2.45 2eofA19 MET 29 HG3 -0.04 -0.03 -0.09 -0.04 2.56 2.36 2eofA19 MET 29 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2eofA19 VAL 30 H -0.08 0.53 -0.23 -0.55 8.24 7.91 2eofA19 VAL 30 HA -0.05 0.05 0.42 -0.75 4.13 3.80 2eofA19 VAL 30 HB -0.04 0.06 0.11 -0.04 2.12 2.21 2eofA19 VAL 30 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 2eofA19 VAL 30 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 2eofA19 HIS 31 H -0.06 0.56 -0.12 -0.55 8.41 8.25 2eofA19 HIS 31 HA -0.09 -0.02 0.41 -0.75 4.63 4.17 2eofA19 HIS 31 HB2 -0.12 -0.03 0.11 -0.04 3.26 3.18 2eofA19 HIS 31 HB3 -0.45 0.09 0.31 -0.04 3.20 3.11 2eofA19 HIS 31 HD2 -0.15 -0.03 -0.01 -0.04 6.97 6.74 2eofA19 HIS 31 HE1 -0.09 0.03 -0.05 -0.04 7.75 7.59 2eofA19 GLN 32 H -0.08 0.74 -0.03 -0.55 8.47 8.57 2eofA19 GLN 32 HA -0.11 -0.15 0.36 -0.75 4.36 3.71 2eofA19 GLN 32 HB2 -0.04 0.26 0.08 -0.04 2.15 2.42 2eofA19 GLN 32 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 2eofA19 GLN 32 HG2 0.09 -0.23 0.09 -0.04 2.40 2.31 2eofA19 GLN 32 HG3 0.02 0.22 0.06 -0.04 2.39 2.64 2eofA19 GLN 32 HE21 0.04 -0.14 -0.03 -0.04 6.97 6.80 2eofA19 GLN 32 HE22 0.02 0.04 -0.06 -0.04 7.69 7.65 2eofA19 ARG 33 H -0.10 0.31 -0.65 -0.55 8.46 7.46 2eofA19 ARG 33 HA -0.04 -0.01 0.35 -0.75 4.34 3.88 2eofA19 ARG 33 HB2 -0.07 0.17 0.17 -0.04 1.90 2.13 2eofA19 ARG 33 HB3 -0.04 0.02 0.00 -0.04 1.80 1.74 2eofA19 ARG 33 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 2eofA19 ARG 33 HG3 -0.05 0.14 0.16 -0.04 1.67 1.87 2eofA19 ARG 33 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 2eofA19 ARG 33 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 2eofA19 THR 34 H -0.18 0.45 0.02 -0.55 8.28 8.02 2eofA19 THR 34 HA -0.08 -0.05 0.33 -0.75 4.39 3.83 2eofA19 THR 34 HB -0.13 -0.06 0.03 -0.04 4.32 4.12 2eofA19 THR 34 HG23 -0.07 -0.00 0.11 -0.04 1.22 1.22 2eofA19 HIS 35 H -0.38 0.22 -0.28 -0.55 8.41 7.43 2eofA19 HIS 35 HA -0.05 -0.05 0.37 -0.75 4.63 4.14 2eofA19 HIS 35 HB2 -0.10 0.34 0.22 -0.04 3.26 3.69 2eofA19 HIS 35 HB3 -0.04 -0.03 0.04 -0.04 3.20 3.12 2eofA19 HIS 35 HD2 -0.14 -0.00 0.13 -0.04 6.97 6.92 2eofA19 HIS 35 HE1 0.11 0.03 -0.03 -0.04 7.75 7.82 2eofA19 THR 36 H 0.04 0.30 -0.10 -0.55 8.28 7.98 2eofA19 THR 36 HA 0.02 0.07 0.79 -0.75 4.39 4.51 2eofA19 THR 36 HB 0.01 -0.11 0.09 -0.04 4.32 4.28 2eofA19 THR 36 HG23 -0.00 0.04 0.06 -0.04 1.22 1.28 2eofA19 GLY 37 H -0.01 0.58 -0.49 -0.55 8.43 7.97 2eofA19 GLY 37 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 2eofA19 GLY 37 HA3 -0.01 -0.13 0.37 -0.51 4.01 3.73 2eofA19 GLU 38 H -0.01 0.05 0.12 -0.55 8.60 8.21 2eofA19 GLU 38 HA -0.01 0.26 0.89 -0.75 4.29 4.67 2eofA19 GLU 38 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.07 2eofA19 GLU 38 HB3 -0.01 -0.03 0.24 -0.04 1.99 2.15 2eofA19 GLU 38 HG2 -0.02 -0.01 -0.24 -0.04 2.34 2.03 2eofA19 GLU 38 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 2eofA19 SER 39 H -0.01 0.50 0.02 -0.55 8.46 8.44 2eofA19 SER 39 HA -0.00 0.07 0.46 -0.75 4.49 4.26 2eofA19 SER 39 HB2 -0.00 0.14 -0.19 -0.04 3.95 3.85 2eofA19 SER 39 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.77 2eofA19 GLY 40 H -0.00 0.13 0.01 -0.55 8.43 8.02 2eofA19 GLY 40 HA2 -0.00 0.21 0.81 -0.51 4.01 4.52 2eofA19 GLY 40 HA3 -0.00 0.06 0.35 -0.51 4.01 3.91 2eofA19 PRO 41 HA -0.00 0.08 0.39 -0.51 4.44 4.40 2eofA19 PRO 41 HB2 -0.00 0.03 0.06 -0.04 2.28 2.33 2eofA19 PRO 41 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 2eofA19 PRO 41 HG2 0.00 0.06 -0.05 -0.04 2.03 1.99 2eofA19 PRO 41 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.02 2eofA19 PRO 41 HD2 -0.00 0.21 0.02 -0.04 3.68 3.87 2eofA19 PRO 41 HD3 -0.00 0.05 -0.13 -0.04 3.65 3.53 2eofA19 SER 42 H -0.00 0.06 -0.81 -0.55 8.46 7.16 2eofA19 SER 42 HA -0.00 0.15 0.92 -0.75 4.49 4.80 2eofA19 SER 42 HB2 -0.00 -0.03 -0.13 -0.04 3.95 3.75 2eofA19 SER 42 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88 2eofA19 SER 43 H -0.00 0.14 0.07 -0.55 8.46 8.12 2eofA19 SER 43 HA -0.00 0.08 0.49 -0.75 4.49 4.31 2eofA19 SER 43 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 2eofA19 SER 43 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2eofA19 GLY 44 H -0.00 0.24 0.13 -0.55 8.43 8.26 2eofA19 GLY 44 HA2 -0.00 0.14 0.39 -0.51 4.01 4.03 2eofA19 GLY 44 HA3 -0.00 0.09 0.12 -0.51 4.01 3.71