============================================================================= 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 -4.816 -5.811 4.998 -99.200 -91.000 PHE 22 1.000 0.879 -2.014 -0.537 -99.200 -91.000 HIS 31 0.900 3.566 1.317 -0.251 -99.200 -91.000 HIS 35 0.900 4.374 6.024 -0.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eofA10 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 2eofA10 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.62 2eofA10 SER 2 H 0.00 0.19 0.11 -0.55 8.46 8.21 2eofA10 SER 2 HA -0.00 0.12 0.92 -0.75 4.49 4.78 2eofA10 SER 2 HB2 0.00 0.06 -0.11 -0.04 3.95 3.86 2eofA10 SER 2 HB3 0.00 0.01 0.03 -0.04 3.93 3.94 2eofA10 SER 3 H -0.00 0.04 0.11 -0.55 8.46 8.06 2eofA10 SER 3 HA -0.00 0.23 0.98 -0.75 4.49 4.94 2eofA10 SER 3 HB2 -0.00 0.00 -0.06 -0.04 3.95 3.85 2eofA10 SER 3 HB3 -0.00 -0.09 0.13 -0.04 3.93 3.93 2eofA10 GLY 4 H -0.00 -0.01 0.09 -0.55 8.43 7.96 2eofA10 GLY 4 HA2 -0.01 -0.06 0.39 -0.51 4.01 3.83 2eofA10 GLY 4 HA3 -0.00 0.29 0.91 -0.51 4.01 4.70 2eofA10 SER 5 H -0.01 0.11 0.17 -0.55 8.46 8.18 2eofA10 SER 5 HA -0.01 0.25 0.92 -0.75 4.49 4.90 2eofA10 SER 5 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2eofA10 SER 5 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.86 2eofA10 SER 6 H -0.01 0.21 0.11 -0.55 8.46 8.22 2eofA10 SER 6 HA -0.02 0.04 0.51 -0.75 4.49 4.27 2eofA10 SER 6 HB2 -0.01 0.18 -0.06 -0.04 3.95 4.01 2eofA10 SER 6 HB3 -0.01 -0.03 -0.11 -0.04 3.93 3.74 2eofA10 GLY 7 H -0.02 0.16 0.08 -0.55 8.43 8.11 2eofA10 GLY 7 HA2 -0.01 0.09 0.71 -0.51 4.01 4.28 2eofA10 GLY 7 HA3 -0.01 0.04 0.26 -0.51 4.01 3.78 2eofA10 THR 8 H -0.01 0.14 0.16 -0.55 8.28 8.02 2eofA10 THR 8 HA -0.00 0.05 0.42 -0.75 4.39 4.10 2eofA10 THR 8 HB -0.00 -0.02 0.21 -0.04 4.32 4.46 2eofA10 THR 8 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.14 2eofA10 GLY 9 H -0.00 0.27 0.31 -0.55 8.43 8.47 2eofA10 GLY 9 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 2eofA10 GLY 9 HA3 -0.00 0.10 0.68 -0.51 4.01 4.28 2eofA10 GLU 10 H -0.00 0.27 0.20 -0.55 8.60 8.52 2eofA10 GLU 10 HA 0.00 0.09 0.47 -0.75 4.29 4.10 2eofA10 GLU 10 HB2 -0.00 0.09 -0.32 -0.04 2.09 1.82 2eofA10 GLU 10 HB3 -0.01 -0.01 -0.12 -0.04 1.99 1.81 2eofA10 GLU 10 HG2 0.00 0.10 0.09 -0.04 2.34 2.49 2eofA10 GLU 10 HG3 0.01 0.01 0.19 -0.04 2.34 2.51 2eofA10 LYS 11 H 0.01 0.21 0.18 -0.55 8.42 8.27 2eofA10 LYS 11 HA -0.00 0.22 0.97 -0.75 4.32 4.76 2eofA10 LYS 11 HB2 0.08 -0.04 0.16 -0.04 1.87 2.03 2eofA10 LYS 11 HB3 0.10 0.21 0.26 -0.04 1.79 2.32 2eofA10 LYS 11 HG2 0.01 -0.14 -0.42 -0.04 1.46 0.87 2eofA10 LYS 11 HG3 0.03 -0.03 -0.21 -0.04 1.46 1.22 2eofA10 LYS 11 HD2 0.02 0.13 0.11 -0.04 1.69 1.91 2eofA10 LYS 11 HD3 0.01 -0.05 -0.13 -0.04 1.68 1.47 2eofA10 LYS 11 HE2 0.11 0.22 0.19 -0.04 2.99 3.47 2eofA10 LYS 11 HE3 0.05 -0.05 0.04 -0.04 2.99 2.99 2eofA10 PRO 12 HA -0.17 0.09 0.41 -0.51 4.44 4.26 2eofA10 PRO 12 HB2 -0.71 -0.01 0.04 -0.04 2.28 1.56 2eofA10 PRO 12 HB3 -0.24 0.02 0.12 -0.04 2.02 1.88 2eofA10 PRO 12 HG2 -0.61 0.06 0.04 -0.04 2.03 1.48 2eofA10 PRO 12 HG3 -0.17 0.03 0.11 -0.04 2.03 1.95 2eofA10 PRO 12 HD2 0.01 0.20 0.32 -0.04 3.68 4.16 2eofA10 PRO 12 HD3 -0.06 0.15 0.22 -0.04 3.65 3.92 2eofA10 TYR 13 H 0.01 0.14 -0.46 -0.55 8.29 7.43 2eofA10 TYR 13 HA 0.04 0.19 0.91 -0.75 4.56 4.94 2eofA10 TYR 13 HB2 0.11 -0.04 -0.19 -0.04 3.06 2.90 2eofA10 TYR 13 HB3 0.02 -0.02 -0.13 -0.04 2.98 2.81 2eofA10 TYR 13 HD2 0.03 0.10 -0.27 -0.04 7.15 6.97 2eofA10 TYR 13 HE2 0.01 0.12 0.04 -0.04 6.85 6.98 2eofA10 GLU 14 H 0.14 0.25 0.12 -0.55 8.60 8.58 2eofA10 GLU 14 HA 0.23 0.28 0.79 -0.75 4.29 4.84 2eofA10 GLU 14 HB2 0.08 -0.02 -0.09 -0.04 2.09 2.01 2eofA10 GLU 14 HB3 0.10 0.10 -0.15 -0.04 1.99 2.00 2eofA10 GLU 14 HG2 0.11 -0.05 -0.21 -0.04 2.34 2.15 2eofA10 GLU 14 HG3 0.07 0.06 -0.32 -0.04 2.34 2.11 2eofA10 CYS 15 H 0.23 0.51 0.15 -0.55 8.50 8.84 2eofA10 CYS 15 HA 0.11 0.13 0.47 -0.75 4.58 4.54 2eofA10 CYS 15 HB2 0.39 0.22 0.18 -0.04 2.97 3.72 2eofA10 CYS 15 HB3 0.24 -0.32 0.12 -0.04 2.97 2.97 2eofA10 ASN 16 H 0.10 -0.02 0.23 -0.55 8.53 8.29 2eofA10 ASN 16 HA 0.04 0.31 0.91 -0.75 4.76 5.27 2eofA10 ASN 16 HB2 0.03 0.08 0.00 -0.04 2.88 2.95 2eofA10 ASN 16 HB3 0.03 -0.06 0.10 -0.04 2.79 2.82 2eofA10 ASN 16 HD21 0.02 0.03 0.08 -0.04 7.03 7.11 2eofA10 ASN 16 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2eofA10 GLU 17 H 0.03 -0.10 0.21 -0.55 8.60 8.20 2eofA10 GLU 17 HA -0.05 0.22 0.61 -0.75 4.29 4.31 2eofA10 GLU 17 HB2 -0.36 -0.09 0.21 -0.04 2.09 1.81 2eofA10 GLU 17 HB3 -0.28 0.10 0.03 -0.04 1.99 1.80 2eofA10 GLU 17 HG2 -0.05 -0.11 0.05 -0.04 2.34 2.19 2eofA10 GLU 17 HG3 -0.14 0.10 0.06 -0.04 2.34 2.33 2eofA10 CYS 18 H 0.04 -0.08 0.08 -0.55 8.50 8.00 2eofA10 CYS 18 HA 0.02 0.28 0.70 -0.75 4.58 4.82 2eofA10 CYS 18 HB2 0.15 0.08 0.03 -0.04 2.97 3.19 2eofA10 CYS 18 HB3 0.10 0.05 0.03 -0.04 2.97 3.11 2eofA10 GLN 19 H 0.12 -0.21 -0.40 -0.55 8.47 7.43 2eofA10 GLN 19 HA 0.10 0.18 -0.02 -0.75 4.36 3.87 2eofA10 GLN 19 HB2 0.05 0.27 -0.07 -0.04 2.15 2.36 2eofA10 GLN 19 HB3 0.05 -0.02 0.10 -0.04 2.02 2.11 2eofA10 GLN 19 HG2 0.03 -0.02 -0.12 -0.04 2.40 2.25 2eofA10 GLN 19 HG3 0.04 0.04 -0.24 -0.04 2.39 2.19 2eofA10 GLN 19 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.88 2eofA10 GLN 19 HE22 0.00 0.05 -0.06 -0.04 7.69 7.65 2eofA10 LYS 20 H 0.25 -0.11 -0.04 -0.55 8.42 7.97 2eofA10 LYS 20 HA 0.07 0.26 0.87 -0.75 4.32 4.77 2eofA10 LYS 20 HB2 0.37 -0.13 0.02 -0.04 1.87 2.09 2eofA10 LYS 20 HB3 -0.08 0.12 -0.06 -0.04 1.79 1.73 2eofA10 LYS 20 HG2 0.04 0.09 -0.05 -0.04 1.46 1.50 2eofA10 LYS 20 HG3 0.16 -0.01 -0.24 -0.04 1.46 1.32 2eofA10 LYS 20 HD2 0.17 -0.03 -0.04 -0.04 1.69 1.75 2eofA10 LYS 20 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.52 2eofA10 LYS 20 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 2eofA10 LYS 20 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2eofA10 ALA 21 H -0.00 0.17 0.18 -0.55 8.40 8.20 2eofA10 ALA 21 HA 0.21 0.30 0.91 -0.75 4.34 5.01 2eofA10 ALA 21 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 2eofA10 PHE 22 H 0.34 0.65 0.26 -0.55 8.34 9.03 2eofA10 PHE 22 HA -0.01 0.20 0.81 -0.75 4.62 4.86 2eofA10 PHE 22 HB2 0.03 0.01 -0.11 -0.04 3.15 3.04 2eofA10 PHE 22 HB3 -0.05 -0.20 0.10 -0.04 3.06 2.88 2eofA10 PHE 22 HD2 -0.07 -0.02 -0.35 -0.04 7.28 6.80 2eofA10 PHE 22 HE2 -0.26 -0.03 -0.13 -0.04 7.38 6.91 2eofA10 PHE 22 HZ -2.11 0.02 -0.07 -0.04 7.32 5.11 2eofA10 ASN 23 H 0.18 0.07 0.15 -0.55 8.53 8.38 2eofA10 ASN 23 HA 0.17 0.22 0.81 -0.75 4.76 5.21 2eofA10 ASN 23 HB2 0.06 0.02 -0.00 -0.04 2.88 2.92 2eofA10 ASN 23 HB3 0.05 0.07 0.06 -0.04 2.79 2.93 2eofA10 ASN 23 HD21 0.03 0.03 0.00 -0.04 7.03 7.05 2eofA10 ASN 23 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 2eofA10 THR 24 H 0.02 0.03 0.15 -0.55 8.28 7.93 2eofA10 THR 24 HA -0.29 0.31 0.91 -0.75 4.39 4.56 2eofA10 THR 24 HB -0.15 -0.09 0.11 -0.04 4.32 4.14 2eofA10 THR 24 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.15 2eofA10 LYS 25 H -0.60 0.22 0.15 -0.55 8.42 7.64 2eofA10 LYS 25 HA -0.59 0.16 0.57 -0.75 4.32 3.71 2eofA10 LYS 25 HB2 -0.40 0.12 0.10 -0.04 1.87 1.65 2eofA10 LYS 25 HB3 -0.21 -0.04 0.19 -0.04 1.79 1.69 2eofA10 LYS 25 HG2 -0.03 0.08 -0.01 -0.04 1.46 1.46 2eofA10 LYS 25 HG3 -0.11 -0.09 -0.22 -0.04 1.46 1.00 2eofA10 LYS 25 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2eofA10 LYS 25 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 2eofA10 LYS 25 HE2 0.23 0.07 0.01 -0.04 2.99 3.27 2eofA10 LYS 25 HE3 0.31 0.00 0.01 -0.04 2.99 3.27 2eofA10 SER 26 H -0.17 0.16 0.09 -0.55 8.46 7.99 2eofA10 SER 26 HA -0.09 0.10 0.32 -0.75 4.49 4.06 2eofA10 SER 26 HB2 -0.05 0.10 0.02 -0.04 3.95 3.97 2eofA10 SER 26 HB3 -0.06 0.05 0.12 -0.04 3.93 4.00 2eofA10 ASN 27 H -0.15 -0.06 -0.90 -0.55 8.53 6.88 2eofA10 ASN 27 HA -0.06 0.15 0.47 -0.75 4.76 4.57 2eofA10 ASN 27 HB2 -0.05 -0.03 -0.01 -0.04 2.88 2.75 2eofA10 ASN 27 HB3 0.06 0.06 -0.05 -0.04 2.79 2.81 2eofA10 ASN 27 HD21 0.07 0.00 0.00 -0.04 7.03 7.07 2eofA10 ASN 27 HD22 0.02 0.05 -0.01 -0.04 7.74 7.75 2eofA10 LEU 28 H -0.27 0.26 -0.04 -0.55 8.37 7.77 2eofA10 LEU 28 HA -0.84 0.08 0.46 -0.75 4.35 3.30 2eofA10 LEU 28 HB2 -0.50 0.02 0.01 -0.04 1.64 1.13 2eofA10 LEU 28 HB3 -0.25 0.01 0.22 -0.04 1.64 1.57 2eofA10 LEU 28 HG -0.15 -0.03 -0.39 -0.04 1.64 1.03 2eofA10 LEU 28 HD13 -0.33 0.00 -0.31 -0.04 0.93 0.26 2eofA10 LEU 28 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 2eofA10 MET 29 H -0.16 0.62 0.03 -0.55 8.47 8.42 2eofA10 MET 29 HA -0.07 0.04 0.32 -0.75 4.52 4.06 2eofA10 MET 29 HB2 -0.05 0.03 0.01 -0.04 2.15 2.10 2eofA10 MET 29 HB3 -0.07 -0.03 -0.00 -0.04 2.03 1.88 2eofA10 MET 29 HG2 -0.09 0.03 -0.01 -0.04 2.63 2.52 2eofA10 MET 29 HG3 -0.06 0.08 -0.16 -0.04 2.56 2.38 2eofA10 MET 29 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 2eofA10 VAL 30 H -0.09 0.28 -0.58 -0.55 8.24 7.30 2eofA10 VAL 30 HA -0.05 0.06 0.57 -0.75 4.13 3.95 2eofA10 VAL 30 HB -0.05 0.13 0.08 -0.04 2.12 2.24 2eofA10 VAL 30 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 2eofA10 VAL 30 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 2eofA10 HIS 31 H -0.09 0.29 -0.22 -0.55 8.41 7.85 2eofA10 HIS 31 HA -0.17 0.06 0.49 -0.75 4.63 4.25 2eofA10 HIS 31 HB2 -0.15 0.02 0.13 -0.04 3.26 3.22 2eofA10 HIS 31 HB3 -0.54 0.01 0.26 -0.04 3.20 2.88 2eofA10 HIS 31 HD2 -0.18 -0.06 -0.15 -0.04 6.97 6.54 2eofA10 HIS 31 HE1 0.13 0.03 -0.00 -0.04 7.75 7.87 2eofA10 GLN 32 H -0.11 0.37 -0.45 -0.55 8.47 7.73 2eofA10 GLN 32 HA 0.02 0.01 0.64 -0.75 4.36 4.27 2eofA10 GLN 32 HB2 -0.03 0.17 0.14 -0.04 2.15 2.39 2eofA10 GLN 32 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 2eofA10 GLN 32 HG2 0.05 -0.16 -0.02 -0.04 2.40 2.23 2eofA10 GLN 32 HG3 -0.06 0.22 -0.19 -0.04 2.39 2.33 2eofA10 GLN 32 HE21 0.01 -0.03 -0.12 -0.04 6.97 6.78 2eofA10 GLN 32 HE22 0.03 0.09 -0.03 -0.04 7.69 7.74 2eofA10 ARG 33 H -0.06 0.31 0.02 -0.55 8.46 8.17 2eofA10 ARG 33 HA -0.01 0.07 0.51 -0.75 4.34 4.16 2eofA10 ARG 33 HB2 -0.02 0.02 0.05 -0.04 1.90 1.90 2eofA10 ARG 33 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.85 2eofA10 ARG 33 HG2 -0.05 -0.00 0.29 -0.04 1.67 1.86 2eofA10 ARG 33 HG3 -0.04 0.05 0.02 -0.04 1.67 1.66 2eofA10 ARG 33 HD2 -0.03 0.01 0.05 -0.04 3.22 3.21 2eofA10 ARG 33 HD3 -0.04 -0.07 0.02 -0.04 3.22 3.09 2eofA10 THR 34 H -0.10 0.43 -0.07 -0.55 8.28 8.00 2eofA10 THR 34 HA -0.05 0.06 0.35 -0.75 4.39 4.00 2eofA10 THR 34 HB -0.08 0.15 0.16 -0.04 4.32 4.52 2eofA10 THR 34 HG23 -0.25 -0.04 -0.12 -0.04 1.22 0.76 2eofA10 HIS 35 H -0.20 0.11 -0.73 -0.55 8.41 7.05 2eofA10 HIS 35 HA -0.09 -0.05 0.27 -0.75 4.63 4.00 2eofA10 HIS 35 HB2 -0.10 0.30 0.08 -0.04 3.26 3.50 2eofA10 HIS 35 HB3 -0.06 -0.06 -0.04 -0.04 3.20 2.99 2eofA10 HIS 35 HD2 -0.17 -0.04 0.27 -0.04 6.97 6.99 2eofA10 HIS 35 HE1 -0.00 -0.03 0.03 -0.04 7.75 7.70 2eofA10 THR 36 H 0.04 0.35 -0.45 -0.55 8.28 7.67 2eofA10 THR 36 HA 0.02 -0.01 0.55 -0.75 4.39 4.20 2eofA10 THR 36 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 2eofA10 THR 36 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 2eofA10 GLY 37 H 0.01 0.13 -0.00 -0.55 8.43 8.03 2eofA10 GLY 37 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 2eofA10 GLY 37 HA3 0.00 0.14 0.51 -0.51 4.01 4.15 2eofA10 GLU 38 H 0.01 0.25 0.05 -0.55 8.60 8.36 2eofA10 GLU 38 HA 0.01 0.03 0.45 -0.75 4.29 4.02 2eofA10 GLU 38 HB2 0.01 0.02 0.15 -0.04 2.09 2.24 2eofA10 GLU 38 HB3 0.01 0.03 0.22 -0.04 1.99 2.21 2eofA10 GLU 38 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2eofA10 GLU 38 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2eofA10 SER 39 H 0.00 0.26 0.26 -0.55 8.46 8.44 2eofA10 SER 39 HA 0.00 0.20 0.91 -0.75 4.49 4.85 2eofA10 SER 39 HB2 0.00 -0.03 0.24 -0.04 3.95 4.12 2eofA10 SER 39 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 2eofA10 GLY 40 H 0.00 0.18 -0.08 -0.55 8.43 7.99 2eofA10 GLY 40 HA2 0.00 0.18 0.96 -0.51 4.01 4.64 2eofA10 GLY 40 HA3 0.00 -0.04 0.31 -0.51 4.01 3.78 2eofA10 PRO 41 HA 0.00 0.06 0.40 -0.51 4.44 4.39 2eofA10 PRO 41 HB2 0.00 0.06 0.07 -0.04 2.28 2.37 2eofA10 PRO 41 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 2eofA10 PRO 41 HG2 0.00 0.12 -0.04 -0.04 2.03 2.07 2eofA10 PRO 41 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2eofA10 PRO 41 HD2 0.00 -0.03 0.16 -0.04 3.68 3.77 2eofA10 PRO 41 HD3 0.00 0.11 0.14 -0.04 3.65 3.87 2eofA10 SER 42 H 0.00 0.05 0.12 -0.55 8.46 8.09 2eofA10 SER 42 HA 0.00 0.00 0.34 -0.75 4.49 4.08 2eofA10 SER 42 HB2 0.00 0.00 0.14 -0.04 3.95 4.05 2eofA10 SER 42 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 2eofA10 SER 43 H -0.00 0.11 0.05 -0.55 8.46 8.07 2eofA10 SER 43 HA -0.00 -0.06 0.44 -0.75 4.49 4.11 2eofA10 SER 43 HB2 0.00 0.16 -0.07 -0.04 3.95 4.00 2eofA10 SER 43 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2eofA10 GLY 44 H -0.00 0.08 0.02 -0.55 8.43 7.98 2eofA10 GLY 44 HA2 -0.00 0.26 0.68 -0.51 4.01 4.44 2eofA10 GLY 44 HA3 -0.00 0.03 0.18 -0.51 4.01 3.71