============================================================================= 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 -5.025 -5.818 4.748 -99.200 -91.000 PHE 22 1.000 0.979 -1.915 -0.272 -99.200 -91.000 HIS 31 0.900 3.701 1.398 -0.109 -99.200 -91.000 HIS 35 0.900 4.093 6.281 0.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eofA4 GLY 1 HA2 0.00 -0.06 0.22 -0.51 4.01 3.67 2eofA4 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 2eofA4 SER 2 H 0.00 0.09 0.10 -0.55 8.46 8.11 2eofA4 SER 2 HA -0.00 0.21 0.91 -0.75 4.49 4.85 2eofA4 SER 2 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.03 2eofA4 SER 2 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2eofA4 SER 3 H -0.00 0.23 0.21 -0.55 8.46 8.35 2eofA4 SER 3 HA -0.00 0.19 0.81 -0.75 4.49 4.73 2eofA4 SER 3 HB2 -0.00 0.12 -0.12 -0.04 3.95 3.90 2eofA4 SER 3 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2eofA4 GLY 4 H -0.00 0.19 0.06 -0.55 8.43 8.14 2eofA4 GLY 4 HA2 -0.00 0.20 0.92 -0.51 4.01 4.62 2eofA4 GLY 4 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2eofA4 SER 5 H -0.00 0.08 -0.16 -0.55 8.46 7.83 2eofA4 SER 5 HA -0.00 0.05 0.35 -0.75 4.49 4.14 2eofA4 SER 5 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 2eofA4 SER 5 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 2eofA4 SER 6 H -0.00 -0.03 -0.16 -0.55 8.46 7.73 2eofA4 SER 6 HA -0.00 0.07 0.46 -0.75 4.49 4.26 2eofA4 SER 6 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 2eofA4 SER 6 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2eofA4 GLY 7 H -0.00 0.16 0.14 -0.55 8.43 8.18 2eofA4 GLY 7 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2eofA4 GLY 7 HA3 -0.00 0.13 0.44 -0.51 4.01 4.07 2eofA4 THR 8 H -0.01 0.24 0.15 -0.55 8.28 8.12 2eofA4 THR 8 HA -0.01 0.15 0.91 -0.75 4.39 4.69 2eofA4 THR 8 HB -0.01 -0.04 0.12 -0.04 4.32 4.34 2eofA4 THR 8 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.97 2eofA4 GLY 9 H -0.01 0.07 0.13 -0.55 8.43 8.08 2eofA4 GLY 9 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2eofA4 GLY 9 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 2eofA4 GLU 10 H -0.00 0.05 0.19 -0.55 8.60 8.29 2eofA4 GLU 10 HA -0.00 0.17 0.78 -0.75 4.29 4.49 2eofA4 GLU 10 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 2eofA4 GLU 10 HB3 -0.01 0.06 0.07 -0.04 1.99 2.07 2eofA4 GLU 10 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.34 2eofA4 GLU 10 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2eofA4 LYS 11 H 0.01 0.19 0.16 -0.55 8.42 8.21 2eofA4 LYS 11 HA 0.01 0.22 0.95 -0.75 4.32 4.75 2eofA4 LYS 11 HB2 0.06 0.01 0.14 -0.04 1.87 2.04 2eofA4 LYS 11 HB3 0.13 0.11 0.17 -0.04 1.79 2.16 2eofA4 LYS 11 HG2 0.01 0.00 -0.29 -0.04 1.46 1.15 2eofA4 LYS 11 HG3 0.03 -0.05 -0.16 -0.04 1.46 1.24 2eofA4 LYS 11 HD2 0.05 0.07 0.00 -0.04 1.69 1.77 2eofA4 LYS 11 HD3 0.02 -0.02 -0.19 -0.04 1.68 1.45 2eofA4 LYS 11 HE2 0.05 -0.09 -0.25 -0.04 2.99 2.65 2eofA4 LYS 11 HE3 0.14 0.27 0.01 -0.04 2.99 3.37 2eofA4 PRO 12 HA -0.16 0.10 0.39 -0.51 4.44 4.25 2eofA4 PRO 12 HB2 -0.67 -0.01 0.04 -0.04 2.28 1.60 2eofA4 PRO 12 HB3 -0.23 0.02 0.11 -0.04 2.02 1.88 2eofA4 PRO 12 HG2 -0.72 0.05 0.04 -0.04 2.03 1.36 2eofA4 PRO 12 HG3 -0.16 0.03 0.09 -0.04 2.03 1.95 2eofA4 PRO 12 HD2 0.05 0.16 0.28 -0.04 3.68 4.12 2eofA4 PRO 12 HD3 -0.05 0.17 0.21 -0.04 3.65 3.95 2eofA4 TYR 13 H 0.03 0.12 -0.47 -0.55 8.29 7.42 2eofA4 TYR 13 HA 0.05 0.17 0.91 -0.75 4.56 4.94 2eofA4 TYR 13 HB2 0.12 0.02 -0.05 -0.04 3.06 3.11 2eofA4 TYR 13 HB3 0.06 -0.04 -0.12 -0.04 2.98 2.83 2eofA4 TYR 13 HD2 0.03 0.12 -0.12 -0.04 7.15 7.14 2eofA4 TYR 13 HE2 0.01 0.07 0.02 -0.04 6.85 6.91 2eofA4 GLU 14 H 0.13 0.24 0.09 -0.55 8.60 8.52 2eofA4 GLU 14 HA 0.19 0.35 1.03 -0.75 4.29 5.10 2eofA4 GLU 14 HB2 0.06 -0.04 -0.02 -0.04 2.09 2.05 2eofA4 GLU 14 HB3 0.08 0.06 -0.07 -0.04 1.99 2.02 2eofA4 GLU 14 HG2 0.06 0.13 -0.03 -0.04 2.34 2.46 2eofA4 GLU 14 HG3 0.06 0.02 -0.29 -0.04 2.34 2.09 2eofA4 CYS 15 H 0.23 0.48 0.16 -0.55 8.50 8.82 2eofA4 CYS 15 HA 0.17 0.12 0.50 -0.75 4.58 4.62 2eofA4 CYS 15 HB2 0.44 0.12 0.08 -0.04 2.97 3.56 2eofA4 CYS 15 HB3 0.28 -0.34 0.16 -0.04 2.97 3.03 2eofA4 ASN 16 H 0.12 0.18 0.17 -0.55 8.53 8.45 2eofA4 ASN 16 HA 0.06 0.25 0.74 -0.75 4.76 5.05 2eofA4 ASN 16 HB2 0.03 0.05 0.18 -0.04 2.88 3.10 2eofA4 ASN 16 HB3 0.05 0.04 0.08 -0.04 2.79 2.92 2eofA4 ASN 16 HD21 0.02 0.02 0.06 -0.04 7.03 7.10 2eofA4 ASN 16 HD22 0.02 0.00 -0.00 -0.04 7.74 7.72 2eofA4 GLU 17 H 0.11 -0.21 -0.35 -0.55 8.60 7.60 2eofA4 GLU 17 HA -0.04 0.30 0.92 -0.75 4.29 4.72 2eofA4 GLU 17 HB2 -0.06 -0.12 0.11 -0.04 2.09 1.98 2eofA4 GLU 17 HB3 -0.40 0.09 -0.00 -0.04 1.99 1.63 2eofA4 GLU 17 HG2 -0.07 0.08 0.00 -0.04 2.34 2.31 2eofA4 GLU 17 HG3 0.02 -0.10 -0.35 -0.04 2.34 1.87 2eofA4 CYS 18 H 0.17 -0.07 0.10 -0.55 8.50 8.15 2eofA4 CYS 18 HA 0.02 0.29 0.78 -0.75 4.58 4.92 2eofA4 CYS 18 HB2 0.16 0.07 0.08 -0.04 2.97 3.24 2eofA4 CYS 18 HB3 0.19 0.06 0.02 -0.04 2.97 3.19 2eofA4 GLN 19 H 0.12 -0.18 -0.18 -0.55 8.47 7.68 2eofA4 GLN 19 HA 0.08 0.29 0.35 -0.75 4.36 4.33 2eofA4 GLN 19 HB2 0.04 0.25 0.05 -0.04 2.15 2.45 2eofA4 GLN 19 HB3 0.04 -0.01 0.18 -0.04 2.02 2.18 2eofA4 GLN 19 HG2 0.03 -0.02 -0.48 -0.04 2.40 1.90 2eofA4 GLN 19 HG3 0.02 0.00 -0.11 -0.04 2.39 2.26 2eofA4 GLN 19 HE21 0.02 0.04 -0.27 -0.04 6.97 6.72 2eofA4 GLN 19 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 2eofA4 LYS 20 H 0.18 -0.17 0.01 -0.55 8.42 7.89 2eofA4 LYS 20 HA -0.02 0.30 0.78 -0.75 4.32 4.62 2eofA4 LYS 20 HB2 0.18 -0.13 0.01 -0.04 1.87 1.89 2eofA4 LYS 20 HB3 -0.37 0.04 0.07 -0.04 1.79 1.48 2eofA4 LYS 20 HG2 -0.07 0.05 0.02 -0.04 1.46 1.42 2eofA4 LYS 20 HG3 0.08 0.08 -0.21 -0.04 1.46 1.37 2eofA4 LYS 20 HD2 0.14 0.05 -0.03 -0.04 1.69 1.80 2eofA4 LYS 20 HD3 0.20 -0.06 -0.03 -0.04 1.68 1.75 2eofA4 LYS 20 HE2 -0.42 -0.02 -0.01 -0.04 2.99 2.50 2eofA4 LYS 20 HE3 -0.15 0.03 0.02 -0.04 2.99 2.85 2eofA4 ALA 21 H -0.29 0.21 0.19 -0.55 8.40 7.96 2eofA4 ALA 21 HA 0.08 0.36 1.09 -0.75 4.34 5.11 2eofA4 ALA 21 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 2eofA4 PHE 22 H 0.27 0.54 0.22 -0.55 8.34 8.82 2eofA4 PHE 22 HA -0.03 0.19 0.87 -0.75 4.62 4.88 2eofA4 PHE 22 HB2 -0.04 0.05 -0.09 -0.04 3.15 3.03 2eofA4 PHE 22 HB3 -0.09 -0.15 0.07 -0.04 3.06 2.85 2eofA4 PHE 22 HD2 -0.08 -0.01 -0.25 -0.04 7.28 6.91 2eofA4 PHE 22 HE2 -0.28 -0.04 -0.16 -0.04 7.38 6.86 2eofA4 PHE 22 HZ -2.33 0.04 -0.09 -0.04 7.32 4.90 2eofA4 ASN 23 H 0.12 0.07 0.15 -0.55 8.53 8.33 2eofA4 ASN 23 HA 0.14 0.20 0.69 -0.75 4.76 5.03 2eofA4 ASN 23 HB2 0.02 -0.07 0.10 -0.04 2.88 2.89 2eofA4 ASN 23 HB3 0.05 0.06 0.07 -0.04 2.79 2.93 2eofA4 ASN 23 HD21 0.03 -0.06 0.09 -0.04 7.03 7.04 2eofA4 ASN 23 HD22 0.01 0.07 0.05 -0.04 7.74 7.82 2eofA4 THR 24 H -0.05 0.00 0.12 -0.55 8.28 7.80 2eofA4 THR 24 HA -0.35 0.29 0.83 -0.75 4.39 4.41 2eofA4 THR 24 HB -0.16 -0.07 0.13 -0.04 4.32 4.18 2eofA4 THR 24 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.16 2eofA4 LYS 25 H -0.48 0.20 0.15 -0.55 8.42 7.73 2eofA4 LYS 25 HA -0.53 0.17 0.48 -0.75 4.32 3.69 2eofA4 LYS 25 HB2 -0.14 0.10 0.08 -0.04 1.87 1.87 2eofA4 LYS 25 HB3 -0.12 -0.02 0.11 -0.04 1.79 1.72 2eofA4 LYS 25 HG2 -0.04 -0.08 -0.07 -0.04 1.46 1.24 2eofA4 LYS 25 HG3 0.15 0.08 0.01 -0.04 1.46 1.66 2eofA4 LYS 25 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2eofA4 LYS 25 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 2eofA4 LYS 25 HE2 0.12 0.04 -0.00 -0.04 2.99 3.11 2eofA4 LYS 25 HE3 0.14 -0.01 0.01 -0.04 2.99 3.09 2eofA4 SER 26 H -0.16 0.10 0.02 -0.55 8.46 7.87 2eofA4 SER 26 HA -0.09 0.12 0.34 -0.75 4.49 4.11 2eofA4 SER 26 HB2 -0.06 0.08 0.11 -0.04 3.95 4.03 2eofA4 SER 26 HB3 -0.08 -0.08 0.10 -0.04 3.93 3.83 2eofA4 ASN 27 H -0.13 0.04 -0.27 -0.55 8.53 7.62 2eofA4 ASN 27 HA -0.09 0.09 0.30 -0.75 4.76 4.30 2eofA4 ASN 27 HB2 -0.09 -0.03 0.02 -0.04 2.88 2.74 2eofA4 ASN 27 HB3 -0.03 0.08 -0.06 -0.04 2.79 2.74 2eofA4 ASN 27 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.03 2eofA4 ASN 27 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 2eofA4 LEU 28 H -0.33 0.21 -0.41 -0.55 8.37 7.29 2eofA4 LEU 28 HA -1.14 0.02 0.29 -0.75 4.35 2.77 2eofA4 LEU 28 HB2 -0.49 -0.01 -0.05 -0.04 1.64 1.05 2eofA4 LEU 28 HB3 -0.25 0.14 0.13 -0.04 1.64 1.62 2eofA4 LEU 28 HG -0.11 0.03 -0.41 -0.04 1.64 1.10 2eofA4 LEU 28 HD13 -0.19 -0.03 -0.24 -0.04 0.93 0.42 2eofA4 LEU 28 HD23 0.10 -0.00 -0.19 -0.04 0.89 0.77 2eofA4 MET 29 H -0.17 0.72 -0.05 -0.55 8.47 8.43 2eofA4 MET 29 HA -0.06 0.00 0.35 -0.75 4.52 4.06 2eofA4 MET 29 HB2 -0.08 0.15 0.21 -0.04 2.15 2.39 2eofA4 MET 29 HB3 -0.05 -0.02 -0.00 -0.04 2.03 1.92 2eofA4 MET 29 HG2 -0.03 -0.01 0.03 -0.04 2.63 2.58 2eofA4 MET 29 HG3 -0.06 0.07 -0.04 -0.04 2.56 2.49 2eofA4 MET 29 HE3 -0.04 -0.02 -0.05 -0.04 2.10 1.95 2eofA4 VAL 30 H -0.10 0.54 -0.14 -0.55 8.24 7.99 2eofA4 VAL 30 HA -0.06 0.01 0.47 -0.75 4.13 3.81 2eofA4 VAL 30 HB -0.06 0.11 0.09 -0.04 2.12 2.21 2eofA4 VAL 30 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 2eofA4 VAL 30 HG23 -0.05 0.01 0.00 -0.04 0.95 0.88 2eofA4 HIS 31 H -0.11 0.52 -0.19 -0.55 8.41 8.09 2eofA4 HIS 31 HA -0.17 0.00 0.40 -0.75 4.63 4.11 2eofA4 HIS 31 HB2 -0.23 -0.03 0.05 -0.04 3.26 3.02 2eofA4 HIS 31 HB3 -0.59 0.06 0.16 -0.04 3.20 2.78 2eofA4 HIS 31 HD2 -0.05 -0.04 -0.22 -0.04 6.97 6.62 2eofA4 HIS 31 HE1 0.12 0.04 -0.01 -0.04 7.75 7.85 2eofA4 GLN 32 H -0.09 0.40 -0.60 -0.55 8.47 7.63 2eofA4 GLN 32 HA 0.02 -0.01 0.55 -0.75 4.36 4.18 2eofA4 GLN 32 HB2 -0.02 0.28 0.24 -0.04 2.15 2.61 2eofA4 GLN 32 HB3 0.04 -0.04 0.02 -0.04 2.02 1.99 2eofA4 GLN 32 HG2 0.09 -0.17 -0.02 -0.04 2.40 2.26 2eofA4 GLN 32 HG3 -0.03 0.24 -0.12 -0.04 2.39 2.44 2eofA4 GLN 32 HE21 0.05 -0.05 -0.07 -0.04 6.97 6.85 2eofA4 GLN 32 HE22 0.04 0.05 -0.01 -0.04 7.69 7.73 2eofA4 ARG 33 H -0.05 0.33 0.08 -0.55 8.46 8.26 2eofA4 ARG 33 HA -0.00 0.08 0.48 -0.75 4.34 4.14 2eofA4 ARG 33 HB2 -0.02 0.01 0.06 -0.04 1.90 1.91 2eofA4 ARG 33 HB3 -0.02 -0.00 0.13 -0.04 1.80 1.87 2eofA4 ARG 33 HG2 -0.06 0.16 0.28 -0.04 1.67 2.01 2eofA4 ARG 33 HG3 -0.04 -0.00 -0.06 -0.04 1.67 1.53 2eofA4 ARG 33 HD2 -0.03 0.00 0.04 -0.04 3.22 3.19 2eofA4 ARG 33 HD3 -0.04 -0.06 0.06 -0.04 3.22 3.14 2eofA4 THR 34 H -0.11 0.53 -0.10 -0.55 8.28 8.06 2eofA4 THR 34 HA -0.06 -0.04 0.31 -0.75 4.39 3.85 2eofA4 THR 34 HB -0.11 -0.02 -0.05 -0.04 4.32 4.11 2eofA4 THR 34 HG23 -0.06 -0.04 -0.04 -0.04 1.22 1.04 2eofA4 HIS 35 H -0.23 0.23 -0.66 -0.55 8.41 7.20 2eofA4 HIS 35 HA -0.10 -0.03 0.28 -0.75 4.63 4.02 2eofA4 HIS 35 HB2 -0.08 0.29 0.11 -0.04 3.26 3.54 2eofA4 HIS 35 HB3 -0.05 -0.04 -0.04 -0.04 3.20 3.03 2eofA4 HIS 35 HD2 -0.07 0.01 0.17 -0.04 6.97 7.03 2eofA4 HIS 35 HE1 0.05 -0.03 0.01 -0.04 7.75 7.73 2eofA4 THR 36 H 0.04 0.36 -0.36 -0.55 8.28 7.77 2eofA4 THR 36 HA 0.02 0.05 0.68 -0.75 4.39 4.39 2eofA4 THR 36 HB 0.01 -0.06 0.05 -0.04 4.32 4.27 2eofA4 THR 36 HG23 0.02 -0.02 0.02 -0.04 1.22 1.19 2eofA4 GLY 37 H -0.01 0.15 0.06 -0.55 8.43 8.09 2eofA4 GLY 37 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2eofA4 GLY 37 HA3 -0.00 0.20 0.82 -0.51 4.01 4.52 2eofA4 GLU 38 H -0.01 0.13 0.13 -0.55 8.60 8.31 2eofA4 GLU 38 HA -0.01 0.13 0.75 -0.75 4.29 4.41 2eofA4 GLU 38 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2eofA4 GLU 38 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.98 2eofA4 GLU 38 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 2eofA4 GLU 38 HG3 -0.01 -0.13 0.11 -0.04 2.34 2.27 2eofA4 SER 39 H -0.00 0.10 0.11 -0.55 8.46 8.13 2eofA4 SER 39 HA -0.00 0.02 0.25 -0.75 4.49 4.00 2eofA4 SER 39 HB2 -0.00 -0.07 0.01 -0.04 3.95 3.85 2eofA4 SER 39 HB3 -0.00 0.09 -0.10 -0.04 3.93 3.88 2eofA4 GLY 40 H -0.00 -0.02 -0.69 -0.55 8.43 7.17 2eofA4 GLY 40 HA2 -0.00 0.12 0.50 -0.51 4.01 4.12 2eofA4 GLY 40 HA3 0.00 0.07 0.17 -0.51 4.01 3.74 2eofA4 PRO 41 HA -0.00 0.05 0.42 -0.51 4.44 4.40 2eofA4 PRO 41 HB2 -0.00 -0.05 -0.04 -0.04 2.28 2.15 2eofA4 PRO 41 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 2eofA4 PRO 41 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 2eofA4 PRO 41 HG3 0.00 0.06 0.06 -0.04 2.03 2.10 2eofA4 PRO 41 HD2 -0.00 0.03 0.08 -0.04 3.68 3.74 2eofA4 PRO 41 HD3 0.00 0.20 0.09 -0.04 3.65 3.90 2eofA4 SER 42 H -0.00 0.20 0.07 -0.55 8.46 8.18 2eofA4 SER 42 HA -0.00 0.11 0.82 -0.75 4.49 4.67 2eofA4 SER 42 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 2eofA4 SER 42 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.88 2eofA4 SER 43 H -0.00 0.08 -0.01 -0.55 8.46 7.98 2eofA4 SER 43 HA -0.00 0.25 0.93 -0.75 4.49 4.91 2eofA4 SER 43 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.90 2eofA4 SER 43 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.89 2eofA4 GLY 44 H -0.00 -0.00 0.04 -0.55 8.43 7.92 2eofA4 GLY 44 HA2 -0.00 0.19 0.31 -0.51 4.01 3.99 2eofA4 GLY 44 HA3 -0.00 0.09 0.15 -0.51 4.01 3.74