============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 6 0.900 6.984 -0.227 -0.058 -99.200 -91.000 TYR 13 0.840 -6.727 4.005 0.323 -99.200 -91.000 HIS 31 0.900 4.894 -3.623 1.432 -99.200 -91.000 HIS 34 0.900 5.504 1.825 5.170 -99.200 -91.000 PHE 36 1.000 -1.896 0.105 1.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1freA1 GLU 4 HA 0.04 -0.30 0.33 -0.75 4.29 3.61 1freA1 GLU 4 HB2 0.15 -0.21 -0.06 -0.04 2.09 1.93 1freA1 GLU 4 HB3 0.06 0.17 -0.02 -0.04 1.99 2.15 1freA1 GLU 4 HG2 0.05 -0.01 -0.00 -0.04 2.34 2.34 1freA1 GLU 4 HG3 0.10 0.04 -0.04 -0.04 2.34 2.39 1freA1 LYS 5 H 0.08 -0.04 0.10 -0.55 8.42 8.00 1freA1 LYS 5 HA 0.04 0.12 0.39 -0.75 4.32 4.12 1freA1 LYS 5 HB2 0.05 -0.05 0.05 -0.04 1.87 1.88 1freA1 LYS 5 HB3 0.03 -0.06 -0.00 -0.04 1.79 1.71 1freA1 LYS 5 HG2 0.03 0.05 0.00 -0.04 1.46 1.50 1freA1 LYS 5 HG3 0.02 0.01 -0.02 -0.04 1.46 1.44 1freA1 LYS 5 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1freA1 LYS 5 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1freA1 LYS 5 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1freA1 LYS 5 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1freA1 CYS 6 H 0.11 -0.01 -0.14 -0.55 8.50 7.91 1freA1 CYS 6 HA 0.25 0.05 0.47 -0.75 4.58 4.60 1freA1 CYS 6 HB2 0.35 -0.27 0.23 -0.04 2.97 3.24 1freA1 CYS 6 HB3 0.29 0.03 0.26 -0.04 2.97 3.51 1freA1 SER 7 H 0.07 -0.06 -0.15 -0.55 8.46 7.78 1freA1 SER 7 HA -0.14 0.17 0.84 -0.75 4.49 4.61 1freA1 SER 7 HB2 -0.02 -0.08 0.04 -0.04 3.95 3.84 1freA1 SER 7 HB3 -0.04 -0.07 0.04 -0.04 3.93 3.82 1freA1 GLU 8 H 0.00 0.10 0.13 -0.55 8.60 8.30 1freA1 GLU 8 HA 0.06 -0.06 0.39 -0.75 4.29 3.93 1freA1 GLU 8 HB2 -0.04 0.00 0.06 -0.04 2.09 2.08 1freA1 GLU 8 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1freA1 GLU 8 HG2 -0.11 -0.20 -0.79 -0.04 2.34 1.20 1freA1 GLU 8 HG3 -0.21 0.25 0.14 -0.04 2.34 2.48 1freA1 HIS 9 H 0.25 0.06 -0.08 -0.55 8.41 8.09 1freA1 HIS 9 HA -0.13 0.04 0.43 -0.75 4.63 4.22 1freA1 HIS 9 HB2 -0.54 -0.06 0.01 -0.04 3.26 2.64 1freA1 HIS 9 HB3 -0.43 0.38 0.07 -0.04 3.20 3.18 1freA1 HIS 9 HD2 -0.04 -0.24 -0.27 -0.04 6.97 6.37 1freA1 HIS 9 HE1 0.27 -0.08 0.22 -0.04 7.75 8.12 1freA1 ASP 10 H -1.36 0.32 0.15 -0.55 8.40 6.96 1freA1 ASP 10 HA -0.09 0.23 1.00 -0.75 4.63 5.03 1freA1 ASP 10 HB2 -0.35 0.16 0.16 -0.04 2.71 2.64 1freA1 ASP 10 HB3 -0.14 -0.28 0.08 -0.04 2.70 2.33 1freA1 GLU 11 H -0.04 0.20 0.09 -0.55 8.60 8.30 1freA1 GLU 11 HA 0.00 0.15 0.59 -0.75 4.29 4.28 1freA1 GLU 11 HB2 -0.01 0.01 0.11 -0.04 2.09 2.15 1freA1 GLU 11 HB3 -0.01 -0.00 0.18 -0.04 1.99 2.11 1freA1 GLU 11 HG2 0.00 0.00 0.15 -0.04 2.34 2.45 1freA1 GLU 11 HG3 0.01 0.04 0.11 -0.04 2.34 2.46 1freA1 ARG 12 H -0.03 0.20 -0.56 -0.55 8.46 7.51 1freA1 ARG 12 HA 0.02 0.05 0.27 -0.75 4.34 3.93 1freA1 ARG 12 HB2 0.00 0.23 0.41 -0.04 1.90 2.51 1freA1 ARG 12 HB3 -0.01 -0.14 -0.39 -0.04 1.80 1.21 1freA1 ARG 12 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 1freA1 ARG 12 HG3 0.00 -0.03 -0.21 -0.04 1.67 1.40 1freA1 ARG 12 HD2 0.02 -0.01 0.15 -0.04 3.22 3.34 1freA1 ARG 12 HD3 0.01 0.04 0.14 -0.04 3.22 3.36 1freA1 LEU 13 H -0.07 -0.09 -0.04 -0.55 8.37 7.62 1freA1 LEU 13 HA 0.03 0.22 0.85 -0.75 4.35 4.70 1freA1 LEU 13 HB2 -0.15 -0.06 0.13 -0.04 1.64 1.52 1freA1 LEU 13 HB3 -0.10 -0.03 -0.01 -0.04 1.64 1.46 1freA1 LEU 13 HG -0.15 -0.10 -0.05 -0.04 1.64 1.30 1freA1 LEU 13 HD13 -0.02 0.09 -0.15 -0.04 0.93 0.80 1freA1 LEU 13 HD23 -0.07 -0.04 -0.13 -0.04 0.89 0.61 1freA1 LYS 14 H 0.14 0.32 0.17 -0.55 8.42 8.49 1freA1 LYS 14 HA 0.43 0.13 0.64 -0.75 4.32 4.76 1freA1 LYS 14 HB2 0.14 -0.05 -0.01 -0.04 1.87 1.90 1freA1 LYS 14 HB3 0.18 0.11 -0.02 -0.04 1.79 2.02 1freA1 LYS 14 HG2 0.21 -0.13 -1.05 -0.04 1.46 0.44 1freA1 LYS 14 HG3 0.15 -0.05 -0.17 -0.04 1.46 1.35 1freA1 LYS 14 HD2 0.54 0.10 0.29 -0.04 1.69 2.58 1freA1 LYS 14 HD3 0.37 -0.19 0.09 -0.04 1.68 1.91 1freA1 LYS 14 HE2 0.08 0.05 -0.03 -0.04 2.99 3.06 1freA1 LYS 14 HE3 0.12 -0.12 -0.03 -0.04 2.99 2.92 1freA1 LEU 15 H 0.46 0.16 0.05 -0.55 8.37 8.49 1freA1 LEU 15 HA 0.09 0.15 0.39 -0.75 4.35 4.23 1freA1 LEU 15 HB2 0.31 -0.03 -0.73 -0.04 1.64 1.14 1freA1 LEU 15 HB3 0.67 -0.07 -0.24 -0.04 1.64 1.97 1freA1 LEU 15 HG 0.11 0.08 -0.05 -0.04 1.64 1.74 1freA1 LEU 15 HD13 0.12 -0.07 0.04 -0.04 0.93 0.97 1freA1 LEU 15 HD23 0.01 0.05 0.01 -0.04 0.89 0.92 1freA1 TYR 16 H -0.71 0.22 -0.05 -0.55 8.29 7.20 1freA1 TYR 16 HA -2.29 0.14 0.06 -0.75 4.56 1.72 1freA1 TYR 16 HB2 -0.37 -0.05 -0.06 -0.04 3.06 2.53 1freA1 TYR 16 HB3 -0.37 -0.08 -1.06 -0.04 2.98 1.43 1freA1 TYR 16 HD2 -0.19 -0.06 -0.07 -0.04 7.15 6.79 1freA1 TYR 16 HE2 -0.07 -0.07 -0.09 -0.04 6.85 6.58 1freA1 CYS 17 H -0.73 0.14 0.03 -0.55 8.50 7.39 1freA1 CYS 17 HA -0.51 0.21 0.83 -0.75 4.58 4.35 1freA1 CYS 17 HB2 0.44 0.06 -0.13 -0.04 2.97 3.30 1freA1 CYS 17 HB3 0.26 -0.11 0.17 -0.04 2.97 3.25 1freA1 LYS 18 H -0.09 0.01 0.14 -0.55 8.42 7.92 1freA1 LYS 18 HA -0.03 -0.04 0.41 -0.75 4.32 3.90 1freA1 LYS 18 HB2 0.01 0.31 -0.05 -0.04 1.87 2.10 1freA1 LYS 18 HB3 0.09 -0.02 0.13 -0.04 1.79 1.95 1freA1 LYS 18 HG2 0.00 -0.14 0.02 -0.04 1.46 1.30 1freA1 LYS 18 HG3 0.40 0.05 -0.11 -0.04 1.46 1.76 1freA1 LYS 18 HD2 0.06 -0.03 0.09 -0.04 1.69 1.77 1freA1 LYS 18 HD3 0.11 0.01 0.05 -0.04 1.68 1.81 1freA1 LYS 18 HE2 0.21 0.05 0.01 -0.04 2.99 3.23 1freA1 LYS 18 HE3 0.09 -0.01 0.06 -0.04 2.99 3.09 1freA1 ASP 19 H 0.00 0.07 0.13 -0.55 8.40 8.05 1freA1 ASP 19 HA -0.01 -0.05 0.29 -0.75 4.63 4.11 1freA1 ASP 19 HB2 0.01 0.00 -0.02 -0.04 2.71 2.65 1freA1 ASP 19 HB3 0.00 -0.00 0.10 -0.04 2.70 2.76 1freA1 ASP 20 H -0.01 -0.03 -0.06 -0.55 8.40 7.76 1freA1 ASP 20 HA 0.02 0.04 0.32 -0.75 4.63 4.26 1freA1 ASP 20 HB2 0.03 -0.08 0.22 -0.04 2.71 2.83 1freA1 ASP 20 HB3 0.06 0.05 0.18 -0.04 2.70 2.95 1freA1 GLY 21 H 0.00 0.10 0.02 -0.55 8.43 8.00 1freA1 GLY 21 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 1freA1 GLY 21 HA3 0.01 0.18 0.59 -0.51 4.01 4.28 1freA1 THR 22 H -0.00 0.45 -0.63 -0.55 8.28 7.54 1freA1 THR 22 HA -0.00 0.15 0.74 -0.75 4.39 4.52 1freA1 THR 22 HB -0.01 -0.01 0.04 -0.04 4.32 4.30 1freA1 THR 22 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 1freA1 LEU 23 H -0.00 0.21 -0.01 -0.55 8.37 8.02 1freA1 LEU 23 HA -0.01 -0.08 0.28 -0.75 4.35 3.78 1freA1 LEU 23 HB2 -0.00 -0.00 -0.02 -0.04 1.64 1.57 1freA1 LEU 23 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.61 1freA1 LEU 23 HG -0.00 0.02 0.19 -0.04 1.64 1.81 1freA1 LEU 23 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.85 1freA1 LEU 23 HD23 -0.00 0.01 0.06 -0.04 0.89 0.92 1freA1 SER 24 H -0.01 0.01 0.02 -0.55 8.46 7.93 1freA1 SER 24 HA 0.01 -0.12 0.36 -0.75 4.49 3.99 1freA1 SER 24 HB2 -0.00 0.23 -0.08 -0.04 3.95 4.05 1freA1 SER 24 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.90 1freA1 CYS 25 H 0.07 0.05 -0.04 -0.55 8.50 8.03 1freA1 CYS 25 HA 0.02 0.23 0.68 -0.75 4.58 4.75 1freA1 CYS 25 HB2 0.07 0.05 -0.01 -0.04 2.97 3.04 1freA1 CYS 25 HB3 0.03 -0.06 0.08 -0.04 2.97 2.98 1freA1 VAL 26 H 0.06 0.17 0.01 -0.55 8.24 7.93 1freA1 VAL 26 HA -0.00 0.14 0.08 -0.75 4.13 3.59 1freA1 VAL 26 HB 0.08 -0.44 -0.23 -0.04 2.12 1.49 1freA1 VAL 26 HG13 0.03 0.12 -0.18 -0.04 0.97 0.90 1freA1 VAL 26 HG23 0.17 0.05 0.05 -0.04 0.95 1.18 1freA1 ILE 27 H -0.15 0.14 0.03 -0.55 8.25 7.72 1freA1 ILE 27 HA -1.59 0.19 0.35 -0.75 4.18 2.38 1freA1 ILE 27 HB -0.17 -0.17 -0.06 -0.04 1.89 1.46 1freA1 ILE 27 HG12 -0.15 0.11 -0.08 -0.04 1.49 1.32 1freA1 ILE 27 HG13 -0.15 -0.01 -0.42 -0.04 1.21 0.59 1freA1 ILE 27 HG23 -0.36 -0.01 -0.14 -0.04 0.93 0.38 1freA1 ILE 27 HD13 -0.34 0.03 -0.19 -0.04 0.88 0.34 1freA1 CYS 28 H 0.04 -0.21 -0.70 -0.55 8.50 7.08 1freA1 CYS 28 HA 0.50 0.15 0.06 -0.75 4.58 4.54 1freA1 CYS 28 HB2 -0.33 -0.10 -0.56 -0.04 2.97 1.93 1freA1 CYS 28 HB3 -0.13 -0.04 -0.01 -0.04 2.97 2.75 1freA1 ARG 29 H 0.31 0.27 -0.17 -0.55 8.46 8.31 1freA1 ARG 29 HA 0.11 0.09 0.31 -0.75 4.34 4.09 1freA1 ARG 29 HB2 0.10 0.02 -0.42 -0.04 1.90 1.56 1freA1 ARG 29 HB3 0.05 0.11 0.25 -0.04 1.80 2.17 1freA1 ARG 29 HG2 0.05 -0.02 0.17 -0.04 1.67 1.82 1freA1 ARG 29 HG3 0.06 0.00 0.06 -0.04 1.67 1.75 1freA1 ARG 29 HD2 0.03 0.00 0.05 -0.04 3.22 3.25 1freA1 ARG 29 HD3 0.03 -0.01 0.05 -0.04 3.22 3.25 1freA1 ASP 30 H -0.01 -0.42 -0.61 -0.55 8.40 6.81 1freA1 ASP 30 HA -0.02 0.20 0.53 -0.75 4.63 4.59 1freA1 ASP 30 HB2 -0.04 0.09 -0.41 -0.04 2.71 2.31 1freA1 ASP 30 HB3 -0.09 -0.08 -0.21 -0.04 2.70 2.29 1freA1 SER 31 H -0.18 0.03 -0.10 -0.55 8.46 7.67 1freA1 SER 31 HA -0.21 -0.01 0.22 -0.75 4.49 3.74 1freA1 SER 31 HB2 -0.08 0.07 0.14 -0.04 3.95 4.04 1freA1 SER 31 HB3 -0.07 -0.16 -0.32 -0.04 3.93 3.34 1freA1 LEU 32 H -0.40 0.15 -0.04 -0.55 8.37 7.53 1freA1 LEU 32 HA -0.06 0.24 0.92 -0.75 4.35 4.70 1freA1 LEU 32 HB2 -0.15 -0.05 0.00 -0.04 1.64 1.41 1freA1 LEU 32 HB3 -0.06 0.07 -0.08 -0.04 1.64 1.52 1freA1 LEU 32 HG -0.04 0.04 -0.03 -0.04 1.64 1.56 1freA1 LEU 32 HD13 -0.06 0.06 -0.56 -0.04 0.93 0.33 1freA1 LEU 32 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1freA1 LYS 33 H 0.02 0.22 0.08 -0.55 8.42 8.18 1freA1 LYS 33 HA 0.05 0.04 0.27 -0.75 4.32 3.94 1freA1 LYS 33 HB2 0.04 -0.09 -0.39 -0.04 1.87 1.39 1freA1 LYS 33 HB3 0.15 0.14 0.12 -0.04 1.79 2.17 1freA1 LYS 33 HG2 0.03 0.06 0.11 -0.04 1.46 1.62 1freA1 LYS 33 HG3 0.03 -0.03 0.10 -0.04 1.46 1.52 1freA1 LYS 33 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1freA1 LYS 33 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1freA1 LYS 33 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1freA1 LYS 33 HE3 0.00 0.02 0.04 -0.04 2.99 3.02 1freA1 HIS 34 H 0.15 -0.11 -0.85 -0.55 8.41 7.05 1freA1 HIS 34 HA 0.03 0.29 0.78 -0.75 4.63 4.97 1freA1 HIS 34 HB2 -0.06 -0.21 -0.16 -0.04 3.26 2.80 1freA1 HIS 34 HB3 -0.04 -0.02 -0.18 -0.04 3.20 2.91 1freA1 HIS 34 HD2 0.07 0.22 -0.17 -0.04 6.97 7.04 1freA1 HIS 34 HE1 -0.29 -0.04 -0.20 -0.04 7.75 7.18 1freA1 ALA 35 H 0.06 0.07 -0.11 -0.55 8.40 7.87 1freA1 ALA 35 HA 0.01 0.06 0.34 -0.75 4.34 3.98 1freA1 ALA 35 HB3 0.02 0.08 0.07 -0.04 1.41 1.55 1freA1 SER 36 H 0.03 0.40 0.12 -0.55 8.46 8.46 1freA1 SER 36 HA -0.05 0.08 0.46 -0.75 4.49 4.23 1freA1 SER 36 HB2 -0.00 -0.00 -0.04 -0.04 3.95 3.86 1freA1 SER 36 HB3 -0.02 0.01 0.15 -0.04 3.93 4.03 1freA1 HIS 37 H 0.07 0.15 -0.05 -0.55 8.41 8.03 1freA1 HIS 37 HA -0.05 0.06 0.41 -0.75 4.63 4.29 1freA1 HIS 37 HB2 -0.10 0.09 0.21 -0.04 3.26 3.42 1freA1 HIS 37 HB3 -0.14 -0.10 0.21 -0.04 3.20 3.12 1freA1 HIS 37 HD2 -0.06 -0.02 0.03 -0.04 6.97 6.87 1freA1 HIS 37 HE1 -0.18 -0.37 0.08 -0.04 7.75 7.23 1freA1 ASN 38 H -0.21 0.21 0.11 -0.55 8.53 8.09 1freA1 ASN 38 HA -0.09 0.03 0.34 -0.75 4.76 4.29 1freA1 ASN 38 HB2 -0.60 0.18 -0.44 -0.04 2.88 1.97 1freA1 ASN 38 HB3 -0.41 -0.12 -0.08 -0.04 2.79 2.13 1freA1 ASN 38 HD21 -0.03 -0.04 0.08 -0.04 7.03 6.99 1freA1 ASN 38 HD22 -0.12 0.01 0.05 -0.04 7.74 7.65 1freA1 PHE 39 H 0.45 0.27 0.21 -0.55 8.34 8.72 1freA1 PHE 39 HA 0.04 -0.22 0.62 -0.75 4.62 4.30 1freA1 PHE 39 HB2 0.14 -0.01 -0.06 -0.04 3.15 3.18 1freA1 PHE 39 HB3 0.17 0.20 -0.12 -0.04 3.06 3.26 1freA1 PHE 39 HD2 0.07 -0.09 -0.27 -0.04 7.28 6.95 1freA1 PHE 39 HE2 -0.03 -0.14 -0.22 -0.04 7.38 6.94 1freA1 PHE 39 HZ -0.07 0.15 -0.48 -0.04 7.32 6.88 1freA1 LEU 40 H 0.12 0.01 0.35 -0.55 8.37 8.30 1freA1 LEU 40 HA 0.08 0.09 0.94 -0.75 4.35 4.71 1freA1 LEU 40 HB2 0.03 -0.28 0.13 -0.04 1.64 1.47 1freA1 LEU 40 HB3 -0.05 0.25 0.01 -0.04 1.64 1.81 1freA1 LEU 40 HG 0.01 -0.01 -0.01 -0.04 1.64 1.60 1freA1 LEU 40 HD13 -0.07 0.02 0.07 -0.04 0.93 0.91 1freA1 LEU 40 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.89 1freA1 PRO 41 HA -0.09 0.02 0.45 -0.51 4.44 4.31 1freA1 PRO 41 HB2 -0.36 0.01 -0.09 -0.04 2.28 1.80 1freA1 PRO 41 HB3 -0.42 0.03 -0.03 -0.04 2.02 1.56 1freA1 PRO 41 HG2 -0.71 0.05 0.05 -0.04 2.03 1.39 1freA1 PRO 41 HG3 -2.88 0.07 -0.00 -0.04 2.03 -0.82 1freA1 PRO 41 HD2 -0.30 0.14 0.19 -0.04 3.68 3.66 1freA1 PRO 41 HD3 -0.36 0.08 0.22 -0.04 3.65 3.55 1freA1 ILE 42 H -0.04 0.11 0.02 -0.55 8.25 7.79 1freA1 ILE 42 HA -0.04 0.17 0.14 -0.75 4.18 3.70 1freA1 ILE 42 HB -0.01 0.01 0.05 -0.04 1.89 1.90 1freA1 ILE 42 HG12 -0.02 -0.04 0.06 -0.04 1.49 1.46 1freA1 ILE 42 HG13 -0.03 0.00 -0.00 -0.04 1.21 1.13 1freA1 ILE 42 HG23 0.01 0.02 0.01 -0.04 0.93 0.93 1freA1 ILE 42 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86