============================================================================= 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. PHE 11 1.000 -5.956 -8.878 -1.062 -99.200 -91.000 PHE 12 1.000 2.784 -9.057 -0.967 -99.200 -91.000 PHE 20 1.000 -2.982 -7.589 6.513 -99.200 -91.000 HIS 29 0.900 -0.897 -4.568 9.054 -99.200 -91.000 HIS 34 0.900 3.478 -1.388 9.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrmA14 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2yrmA14 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.58 2yrmA14 SER 2 H -0.00 0.13 0.04 -0.55 8.46 8.08 2yrmA14 SER 2 HA -0.00 0.21 0.98 -0.75 4.49 4.93 2yrmA14 SER 2 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.02 2yrmA14 SER 2 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2yrmA14 SER 3 H -0.00 0.30 0.11 -0.55 8.46 8.32 2yrmA14 SER 3 HA 0.00 0.19 0.91 -0.75 4.49 4.84 2yrmA14 SER 3 HB2 0.00 -0.09 0.05 -0.04 3.95 3.88 2yrmA14 SER 3 HB3 -0.00 0.04 -0.14 -0.04 3.93 3.78 2yrmA14 GLY 4 H 0.00 0.15 0.02 -0.55 8.43 8.05 2yrmA14 GLY 4 HA2 0.00 0.18 0.63 -0.51 4.01 4.31 2yrmA14 GLY 4 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2yrmA14 SER 5 H 0.00 0.05 0.01 -0.55 8.46 7.98 2yrmA14 SER 5 HA 0.00 0.26 0.94 -0.75 4.49 4.93 2yrmA14 SER 5 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 2yrmA14 SER 5 HB3 0.00 -0.09 0.15 -0.04 3.93 3.95 2yrmA14 SER 6 H 0.00 -0.00 0.11 -0.55 8.46 8.03 2yrmA14 SER 6 HA 0.01 0.01 0.41 -0.75 4.49 4.16 2yrmA14 SER 6 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 2yrmA14 SER 6 HB3 0.00 -0.00 0.13 -0.04 3.93 4.02 2yrmA14 GLY 7 H 0.02 0.07 0.17 -0.55 8.43 8.14 2yrmA14 GLY 7 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 2yrmA14 GLY 7 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 2yrmA14 ASN 8 H 0.03 0.19 0.12 -0.55 8.53 8.33 2yrmA14 ASN 8 HA 0.06 0.05 0.56 -0.75 4.76 4.68 2yrmA14 ASN 8 HB2 0.03 0.17 -0.18 -0.04 2.88 2.87 2yrmA14 ASN 8 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 2yrmA14 ASN 8 HD21 0.05 -0.03 0.06 -0.04 7.03 7.07 2yrmA14 ASN 8 HD22 0.04 0.09 0.08 -0.04 7.74 7.91 2yrmA14 GLY 9 H 0.13 0.09 0.14 -0.55 8.43 8.24 2yrmA14 GLY 9 HA2 0.24 0.13 0.57 -0.51 4.01 4.44 2yrmA14 GLY 9 HA3 0.12 0.21 1.03 -0.51 4.01 4.86 2yrmA14 ALA 10 H 0.25 0.11 0.10 -0.55 8.40 8.32 2yrmA14 ALA 10 HA 0.06 0.26 0.81 -0.75 4.34 4.72 2yrmA14 ALA 10 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 2yrmA14 PHE 11 H 0.35 0.21 -0.37 -0.55 8.34 7.98 2yrmA14 PHE 11 HA 0.02 0.21 0.92 -0.75 4.62 5.01 2yrmA14 PHE 11 HB2 0.15 -0.08 -0.13 -0.04 3.15 3.05 2yrmA14 PHE 11 HB3 -0.03 0.03 -0.15 -0.04 3.06 2.87 2yrmA14 PHE 11 HD2 -0.01 -0.00 -0.17 -0.04 7.28 7.06 2yrmA14 PHE 11 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.34 2yrmA14 PHE 11 HZ -0.00 0.03 -0.01 -0.04 7.32 7.30 2yrmA14 PHE 12 H -0.26 0.22 0.11 -0.55 8.34 7.87 2yrmA14 PHE 12 HA 0.25 0.40 0.99 -0.75 4.62 5.51 2yrmA14 PHE 12 HB2 0.08 0.04 0.05 -0.04 3.15 3.28 2yrmA14 PHE 12 HB3 0.07 -0.01 -0.16 -0.04 3.06 2.92 2yrmA14 PHE 12 HD2 0.03 0.18 -0.14 -0.04 7.28 7.30 2yrmA14 PHE 12 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.33 2yrmA14 PHE 12 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2yrmA14 CYS 13 H 0.36 -0.04 0.13 -0.55 8.50 8.40 2yrmA14 CYS 13 HA 0.06 0.01 0.35 -0.75 4.58 4.24 2yrmA14 CYS 13 HB2 0.32 -0.05 -0.00 -0.04 2.97 3.20 2yrmA14 CYS 13 HB3 0.26 0.16 -0.24 -0.04 2.97 3.11 2yrmA14 ASN 14 H 0.07 0.00 0.15 -0.55 8.53 8.21 2yrmA14 ASN 14 HA 0.09 0.19 0.58 -0.75 4.76 4.86 2yrmA14 ASN 14 HB2 0.02 -0.12 0.19 -0.04 2.88 2.93 2yrmA14 ASN 14 HB3 0.02 0.06 0.02 -0.04 2.79 2.85 2yrmA14 ASN 14 HD21 -0.01 -0.11 0.10 -0.04 7.03 6.98 2yrmA14 ASN 14 HD22 -0.06 0.02 0.01 -0.04 7.74 7.67 2yrmA14 GLU 15 H 0.00 -0.05 0.09 -0.55 8.60 8.10 2yrmA14 GLU 15 HA -0.00 0.15 0.54 -0.75 4.29 4.23 2yrmA14 GLU 15 HB2 -0.13 0.05 0.02 -0.04 2.09 1.99 2yrmA14 GLU 15 HB3 -0.11 0.01 0.09 -0.04 1.99 1.94 2yrmA14 GLU 15 HG2 -0.27 -0.11 0.13 -0.04 2.34 2.05 2yrmA14 GLU 15 HG3 -0.42 0.00 -0.01 -0.04 2.34 1.88 2yrmA14 CYS 16 H 0.06 -0.12 -0.10 -0.55 8.50 7.79 2yrmA14 CYS 16 HA 0.08 0.27 0.71 -0.75 4.58 4.88 2yrmA14 CYS 16 HB2 0.18 0.03 0.06 -0.04 2.97 3.19 2yrmA14 CYS 16 HB3 0.18 0.01 -0.02 -0.04 2.97 3.09 2yrmA14 ASP 17 H 0.12 0.17 -0.01 -0.55 8.40 8.13 2yrmA14 ASP 17 HA 0.19 0.20 0.87 -0.75 4.63 5.14 2yrmA14 ASP 17 HB2 0.06 0.10 -0.13 -0.04 2.71 2.70 2yrmA14 ASP 17 HB3 0.05 -0.02 0.15 -0.04 2.70 2.83 2yrmA14 CYS 18 H 0.21 0.00 0.06 -0.55 8.50 8.22 2yrmA14 CYS 18 HA -0.09 0.22 0.97 -0.75 4.58 4.93 2yrmA14 CYS 18 HB2 0.01 -0.02 -0.08 -0.04 2.97 2.83 2yrmA14 CYS 18 HB3 -0.27 -0.05 -0.04 -0.04 2.97 2.57 2yrmA14 ARG 19 H -0.29 0.13 0.17 -0.55 8.46 7.91 2yrmA14 ARG 19 HA -0.03 0.27 0.77 -0.75 4.34 4.60 2yrmA14 ARG 19 HB2 -0.05 0.03 0.08 -0.04 1.90 1.92 2yrmA14 ARG 19 HB3 -0.15 -0.05 0.15 -0.04 1.80 1.72 2yrmA14 ARG 19 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.55 2yrmA14 ARG 19 HG3 -0.03 0.01 -0.20 -0.04 1.67 1.41 2yrmA14 ARG 19 HD2 0.05 0.08 0.21 -0.04 3.22 3.52 2yrmA14 ARG 19 HD3 0.07 0.01 0.14 -0.04 3.22 3.41 2yrmA14 PHE 20 H 0.18 0.32 0.25 -0.55 8.34 8.53 2yrmA14 PHE 20 HA -0.02 0.18 0.78 -0.75 4.62 4.81 2yrmA14 PHE 20 HB2 0.01 0.01 -0.13 -0.04 3.15 2.99 2yrmA14 PHE 20 HB3 -0.09 -0.16 0.05 -0.04 3.06 2.82 2yrmA14 PHE 20 HD2 -0.03 0.11 -0.23 -0.04 7.28 7.09 2yrmA14 PHE 20 HE2 -0.18 -0.05 -0.12 -0.04 7.38 6.99 2yrmA14 PHE 20 HZ -1.92 -0.01 -0.11 -0.04 7.32 5.24 2yrmA14 SER 21 H 0.11 0.08 0.17 -0.55 8.46 8.27 2yrmA14 SER 21 HA 0.09 0.18 0.84 -0.75 4.49 4.84 2yrmA14 SER 21 HB2 0.02 0.04 0.03 -0.04 3.95 3.99 2yrmA14 SER 21 HB3 0.03 0.08 0.02 -0.04 3.93 4.02 2yrmA14 GLU 22 H -0.09 0.03 0.18 -0.55 8.60 8.17 2yrmA14 GLU 22 HA -0.48 0.31 0.92 -0.75 4.29 4.28 2yrmA14 GLU 22 HB2 -0.13 -0.09 0.08 -0.04 2.09 1.91 2yrmA14 GLU 22 HB3 -0.18 -0.03 0.13 -0.04 1.99 1.88 2yrmA14 GLU 22 HG2 -0.07 -0.08 -0.37 -0.04 2.34 1.79 2yrmA14 GLU 22 HG3 -0.06 0.06 -0.02 -0.04 2.34 2.27 2yrmA14 GLU 23 H -0.55 0.27 0.14 -0.55 8.60 7.92 2yrmA14 GLU 23 HA -0.47 0.11 0.36 -0.75 4.29 3.54 2yrmA14 GLU 23 HB2 -0.09 0.07 0.04 -0.04 2.09 2.07 2yrmA14 GLU 23 HB3 -0.13 0.09 0.11 -0.04 1.99 2.02 2yrmA14 GLU 23 HG2 -0.16 -0.16 0.14 -0.04 2.34 2.13 2yrmA14 GLU 23 HG3 -0.09 0.05 -0.10 -0.04 2.34 2.16 2yrmA14 ALA 24 H -0.18 0.09 -0.19 -0.55 8.40 7.57 2yrmA14 ALA 24 HA -0.10 0.12 0.36 -0.75 4.34 3.97 2yrmA14 ALA 24 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 2yrmA14 SER 25 H -0.13 0.07 -0.24 -0.55 8.46 7.61 2yrmA14 SER 25 HA -0.03 0.10 0.36 -0.75 4.49 4.17 2yrmA14 SER 25 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.97 2yrmA14 SER 25 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 2yrmA14 LEU 26 H -0.37 0.29 -0.24 -0.55 8.37 7.50 2yrmA14 LEU 26 HA -1.48 0.06 0.32 -0.75 4.35 2.49 2yrmA14 LEU 26 HB2 -0.91 -0.00 -0.09 -0.04 1.64 0.60 2yrmA14 LEU 26 HB3 -0.38 0.07 0.10 -0.04 1.64 1.38 2yrmA14 LEU 26 HG -0.25 -0.00 -0.43 -0.04 1.64 0.91 2yrmA14 LEU 26 HD13 -0.39 0.04 -0.35 -0.04 0.93 0.19 2yrmA14 LEU 26 HD23 -0.08 -0.00 -0.12 -0.04 0.89 0.65 2yrmA14 LYS 27 H -0.20 0.70 -0.09 -0.55 8.42 8.27 2yrmA14 LYS 27 HA -0.08 0.02 0.41 -0.75 4.32 3.92 2yrmA14 LYS 27 HB2 -0.08 0.09 0.21 -0.04 1.87 2.05 2yrmA14 LYS 27 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 2yrmA14 LYS 27 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.38 2yrmA14 LYS 27 HG3 -0.10 0.04 0.05 -0.04 1.46 1.41 2yrmA14 LYS 27 HD2 -0.06 -0.07 -0.13 -0.04 1.69 1.39 2yrmA14 LYS 27 HD3 -0.07 -0.06 -0.14 -0.04 1.68 1.36 2yrmA14 LYS 27 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 2yrmA14 LYS 27 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 2yrmA14 ARG 28 H -0.07 0.63 -0.03 -0.55 8.46 8.44 2yrmA14 ARG 28 HA -0.03 0.04 0.45 -0.75 4.34 4.05 2yrmA14 ARG 28 HB2 -0.03 0.03 0.12 -0.04 1.90 1.98 2yrmA14 ARG 28 HB3 -0.01 0.06 0.03 -0.04 1.80 1.84 2yrmA14 ARG 28 HG2 -0.02 -0.03 0.08 -0.04 1.67 1.66 2yrmA14 ARG 28 HG3 -0.02 0.00 0.05 -0.04 1.67 1.66 2yrmA14 ARG 28 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2yrmA14 ARG 28 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 2yrmA14 HIS 29 H -0.01 0.34 -0.52 -0.55 8.41 7.67 2yrmA14 HIS 29 HA -0.02 0.02 0.48 -0.75 4.63 4.36 2yrmA14 HIS 29 HB2 0.14 -0.01 0.08 -0.04 3.26 3.43 2yrmA14 HIS 29 HB3 -0.32 0.12 0.24 -0.04 3.20 3.20 2yrmA14 HIS 29 HD2 0.09 0.01 -0.22 -0.04 6.97 6.81 2yrmA14 HIS 29 HE1 0.14 0.02 -0.04 -0.04 7.75 7.82 2yrmA14 THR 30 H 0.02 0.46 -0.20 -0.55 8.28 8.02 2yrmA14 THR 30 HA 0.07 0.00 0.57 -0.75 4.39 4.28 2yrmA14 THR 30 HB 0.04 0.14 0.12 -0.04 4.32 4.58 2yrmA14 THR 30 HG23 0.12 -0.02 -0.08 -0.04 1.22 1.19 2yrmA14 LEU 31 H -0.02 0.32 -0.08 -0.55 8.37 8.04 2yrmA14 LEU 31 HA -0.01 0.02 0.47 -0.75 4.35 4.09 2yrmA14 LEU 31 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 2yrmA14 LEU 31 HB3 -0.02 0.01 0.12 -0.04 1.64 1.71 2yrmA14 LEU 31 HG -0.03 0.11 0.19 -0.04 1.64 1.86 2yrmA14 LEU 31 HD13 -0.02 0.00 -0.30 -0.04 0.93 0.57 2yrmA14 LEU 31 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2yrmA14 GLN 32 H -0.07 0.33 -0.21 -0.55 8.47 7.98 2yrmA14 GLN 32 HA -0.05 0.09 0.62 -0.75 4.36 4.27 2yrmA14 GLN 32 HB2 -0.04 -0.00 0.14 -0.04 2.15 2.20 2yrmA14 GLN 32 HB3 -0.08 -0.10 0.18 -0.04 2.02 1.98 2yrmA14 GLN 32 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.24 2yrmA14 GLN 32 HG3 -0.05 0.02 -0.14 -0.04 2.39 2.17 2yrmA14 GLN 32 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.87 2yrmA14 GLN 32 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 2yrmA14 THR 33 H -0.26 0.22 0.04 -0.55 8.28 7.73 2yrmA14 THR 33 HA -0.20 -0.00 0.44 -0.75 4.39 3.87 2yrmA14 THR 33 HB -1.12 0.03 0.20 -0.04 4.32 3.40 2yrmA14 THR 33 HG23 -0.34 -0.04 -0.00 -0.04 1.22 0.80 2yrmA14 HIS 34 H -0.36 0.11 -0.08 -0.55 8.41 7.53 2yrmA14 HIS 34 HA -0.04 0.11 0.76 -0.75 4.63 4.71 2yrmA14 HIS 34 HB2 -0.03 0.14 0.06 -0.04 3.26 3.39 2yrmA14 HIS 34 HB3 -0.01 -0.08 0.11 -0.04 3.20 3.17 2yrmA14 HIS 34 HD2 0.03 -0.09 0.03 -0.04 6.97 6.90 2yrmA14 HIS 34 HE1 0.05 0.01 -0.07 -0.04 7.75 7.70 2yrmA14 SER 35 H 0.09 0.04 0.09 -0.55 8.46 8.14 2yrmA14 SER 35 HA 0.02 0.18 0.69 -0.75 4.49 4.63 2yrmA14 SER 35 HB2 0.03 -0.03 0.09 -0.04 3.95 3.99 2yrmA14 SER 35 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 2yrmA14 ASP 36 H 0.01 0.24 0.17 -0.55 8.40 8.27 2yrmA14 ASP 36 HA 0.02 -0.09 0.25 -0.75 4.63 4.05 2yrmA14 ASP 36 HB2 0.00 -0.00 -0.03 -0.04 2.71 2.63 2yrmA14 ASP 36 HB3 0.00 0.05 0.14 -0.04 2.70 2.85 2yrmA14 LYS 37 H 0.01 -0.01 0.15 -0.55 8.42 8.02 2yrmA14 LYS 37 HA 0.00 0.21 0.69 -0.75 4.32 4.47 2yrmA14 LYS 37 HB2 0.00 -0.11 0.20 -0.04 1.87 1.92 2yrmA14 LYS 37 HB3 0.00 0.00 0.01 -0.04 1.79 1.77 2yrmA14 LYS 37 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 2yrmA14 LYS 37 HG3 0.00 0.07 0.04 -0.04 1.46 1.53 2yrmA14 LYS 37 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2yrmA14 LYS 37 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 2yrmA14 LYS 37 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2yrmA14 LYS 37 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 2yrmA14 SER 38 H 0.00 0.03 0.12 -0.55 8.46 8.06 2yrmA14 SER 38 HA -0.00 0.20 0.86 -0.75 4.49 4.79 2yrmA14 SER 38 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 2yrmA14 SER 38 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.94 2yrmA14 GLY 39 H -0.00 0.28 0.16 -0.55 8.43 8.32 2yrmA14 GLY 39 HA2 -0.00 0.13 0.52 -0.51 4.01 4.15 2yrmA14 GLY 39 HA3 -0.00 0.06 0.19 -0.51 4.01 3.75 2yrmA14 PRO 40 HA -0.00 0.11 0.46 -0.51 4.44 4.50 2yrmA14 PRO 40 HB2 -0.00 0.06 -0.00 -0.04 2.28 2.29 2yrmA14 PRO 40 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2yrmA14 PRO 40 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 2yrmA14 PRO 40 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2yrmA14 PRO 40 HD2 -0.00 0.14 0.19 -0.04 3.68 3.97 2yrmA14 PRO 40 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 2yrmA14 SER 41 H -0.00 0.12 -0.32 -0.55 8.46 7.72 2yrmA14 SER 41 HA -0.00 0.20 0.78 -0.75 4.49 4.72 2yrmA14 SER 41 HB2 -0.00 0.04 0.11 -0.04 3.95 4.05 2yrmA14 SER 41 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 2yrmA14 SER 42 H -0.00 0.23 -0.52 -0.55 8.46 7.63 2yrmA14 SER 42 HA -0.00 0.10 0.35 -0.75 4.49 4.18 2yrmA14 SER 42 HB2 -0.00 0.09 0.01 -0.04 3.95 4.01 2yrmA14 SER 42 HB3 -0.00 -0.04 0.14 -0.04 3.93 3.99 2yrmA14 GLY 43 H -0.00 0.02 -0.13 -0.55 8.43 7.77 2yrmA14 GLY 43 HA2 -0.00 0.01 0.14 -0.51 4.01 3.65 2yrmA14 GLY 43 HA3 -0.00 0.08 0.04 -0.51 4.01 3.62