============================================================================= 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 -5.065 -8.703 -0.902 -99.200 -91.000 PHE 12 1.000 5.267 -9.398 1.367 -99.200 -91.000 PHE 20 1.000 -2.740 -7.218 6.060 -99.200 -91.000 HIS 29 0.900 -0.750 -4.270 9.456 -99.200 -91.000 HIS 34 0.900 3.756 -1.458 8.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrmA20 GLY 1 HA2 -0.00 -0.05 0.11 -0.51 4.01 3.56 2yrmA20 GLY 1 HA3 -0.00 -0.11 0.20 -0.51 4.01 3.59 2yrmA20 SER 2 H -0.00 0.04 0.06 -0.55 8.46 8.01 2yrmA20 SER 2 HA -0.00 -0.07 0.44 -0.75 4.49 4.10 2yrmA20 SER 2 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 2yrmA20 SER 2 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 2yrmA20 SER 3 H -0.00 -0.01 0.20 -0.55 8.46 8.11 2yrmA20 SER 3 HA -0.00 0.07 0.30 -0.75 4.49 4.11 2yrmA20 SER 3 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 2yrmA20 SER 3 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.87 2yrmA20 GLY 4 H 0.00 0.01 0.08 -0.55 8.43 7.97 2yrmA20 GLY 4 HA2 0.00 -0.10 0.35 -0.51 4.01 3.76 2yrmA20 GLY 4 HA3 -0.00 0.26 0.80 -0.51 4.01 4.55 2yrmA20 SER 5 H 0.00 0.05 0.10 -0.55 8.46 8.06 2yrmA20 SER 5 HA 0.00 -0.06 0.36 -0.75 4.49 4.04 2yrmA20 SER 5 HB2 0.00 0.12 0.01 -0.04 3.95 4.05 2yrmA20 SER 5 HB3 0.00 -0.06 0.12 -0.04 3.93 3.95 2yrmA20 SER 6 H 0.00 -0.01 0.13 -0.55 8.46 8.04 2yrmA20 SER 6 HA 0.01 0.16 0.42 -0.75 4.49 4.33 2yrmA20 SER 6 HB2 0.01 -0.03 -0.00 -0.04 3.95 3.89 2yrmA20 SER 6 HB3 0.01 -0.14 0.06 -0.04 3.93 3.82 2yrmA20 GLY 7 H 0.01 0.09 0.07 -0.55 8.43 8.06 2yrmA20 GLY 7 HA2 0.03 0.09 0.26 -0.51 4.01 3.88 2yrmA20 GLY 7 HA3 0.03 -0.08 0.38 -0.51 4.01 3.83 2yrmA20 ASN 8 H 0.03 0.06 0.03 -0.55 8.53 8.11 2yrmA20 ASN 8 HA 0.03 -0.03 0.29 -0.75 4.76 4.30 2yrmA20 ASN 8 HB2 0.01 -0.00 0.15 -0.04 2.88 2.99 2yrmA20 ASN 8 HB3 0.01 -0.07 -0.04 -0.04 2.79 2.66 2yrmA20 ASN 8 HD21 0.01 -0.07 0.00 -0.04 7.03 6.93 2yrmA20 ASN 8 HD22 0.00 -0.03 -0.14 -0.04 7.74 7.53 2yrmA20 GLY 9 H 0.08 -0.12 -0.41 -0.55 8.43 7.43 2yrmA20 GLY 9 HA2 0.19 -0.15 0.32 -0.51 4.01 3.86 2yrmA20 GLY 9 HA3 0.10 0.15 0.56 -0.51 4.01 4.31 2yrmA20 ALA 10 H 0.26 0.04 -0.02 -0.55 8.40 8.13 2yrmA20 ALA 10 HA 0.15 0.15 0.94 -0.75 4.34 4.82 2yrmA20 ALA 10 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 2yrmA20 PHE 11 H 0.44 0.14 0.08 -0.55 8.34 8.45 2yrmA20 PHE 11 HA 0.16 0.17 0.94 -0.75 4.62 5.14 2yrmA20 PHE 11 HB2 0.34 -0.07 -0.04 -0.04 3.15 3.34 2yrmA20 PHE 11 HB3 0.12 0.07 -0.15 -0.04 3.06 3.06 2yrmA20 PHE 11 HD2 0.06 -0.02 -0.33 -0.04 7.28 6.94 2yrmA20 PHE 11 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 2yrmA20 PHE 11 HZ 0.02 0.00 -0.01 -0.04 7.32 7.30 2yrmA20 PHE 12 H 0.23 0.13 0.09 -0.55 8.34 8.24 2yrmA20 PHE 12 HA 0.13 0.02 0.55 -0.75 4.62 4.57 2yrmA20 PHE 12 HB2 0.01 -0.05 0.10 -0.04 3.15 3.17 2yrmA20 PHE 12 HB3 0.03 0.03 0.06 -0.04 3.06 3.15 2yrmA20 PHE 12 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.18 2yrmA20 PHE 12 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.29 2yrmA20 PHE 12 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.19 2yrmA20 CYS 13 H -0.15 0.02 0.21 -0.55 8.50 8.03 2yrmA20 CYS 13 HA 0.04 0.00 0.31 -0.75 4.58 4.18 2yrmA20 CYS 13 HB2 0.23 -0.06 -0.01 -0.04 2.97 3.10 2yrmA20 CYS 13 HB3 -0.10 0.17 -0.24 -0.04 2.97 2.75 2yrmA20 ASN 14 H -0.09 0.05 0.08 -0.55 8.53 8.03 2yrmA20 ASN 14 HA -0.03 0.09 0.33 -0.75 4.76 4.40 2yrmA20 ASN 14 HB2 -0.10 -0.00 0.12 -0.04 2.88 2.87 2yrmA20 ASN 14 HB3 -0.21 -0.11 0.10 -0.04 2.79 2.53 2yrmA20 ASN 14 HD21 -0.05 -0.01 0.00 -0.04 7.03 6.94 2yrmA20 ASN 14 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2yrmA20 GLU 15 H -0.24 -0.14 -0.21 -0.55 8.60 7.47 2yrmA20 GLU 15 HA -0.04 0.26 0.94 -0.75 4.29 4.69 2yrmA20 GLU 15 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.04 2yrmA20 GLU 15 HB3 -0.05 0.03 -0.05 -0.04 1.99 1.88 2yrmA20 GLU 15 HG2 -0.35 -0.11 0.10 -0.04 2.34 1.94 2yrmA20 GLU 15 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 2yrmA20 CYS 16 H -0.13 -0.08 0.03 -0.55 8.50 7.77 2yrmA20 CYS 16 HA -0.06 0.14 0.38 -0.75 4.58 4.29 2yrmA20 CYS 16 HB2 0.07 0.03 0.09 -0.04 2.97 3.12 2yrmA20 CYS 16 HB3 0.21 0.01 0.08 -0.04 2.97 3.24 2yrmA20 ASP 17 H -0.09 0.16 0.04 -0.55 8.40 7.96 2yrmA20 ASP 17 HA -0.50 0.10 0.94 -0.75 4.63 4.41 2yrmA20 ASP 17 HB2 -0.08 0.11 -0.06 -0.04 2.71 2.64 2yrmA20 ASP 17 HB3 0.01 -0.03 0.16 -0.04 2.70 2.80 2yrmA20 CYS 18 H -0.10 0.11 0.07 -0.55 8.50 8.03 2yrmA20 CYS 18 HA -0.24 0.21 0.96 -0.75 4.58 4.76 2yrmA20 CYS 18 HB2 -0.23 -0.05 -0.08 -0.04 2.97 2.56 2yrmA20 CYS 18 HB3 -0.77 -0.02 -0.05 -0.04 2.97 2.08 2yrmA20 ARG 19 H -0.40 0.13 0.16 -0.55 8.46 7.80 2yrmA20 ARG 19 HA -0.19 0.08 0.82 -0.75 4.34 4.29 2yrmA20 ARG 19 HB2 -0.17 -0.09 0.17 -0.04 1.90 1.77 2yrmA20 ARG 19 HB3 -0.09 0.26 0.06 -0.04 1.80 1.98 2yrmA20 ARG 19 HG2 -0.02 0.03 0.00 -0.04 1.67 1.64 2yrmA20 ARG 19 HG3 -0.08 -0.09 -0.04 -0.04 1.67 1.42 2yrmA20 ARG 19 HD2 -0.03 0.15 -0.01 -0.04 3.22 3.29 2yrmA20 ARG 19 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2yrmA20 PHE 20 H 0.07 0.14 0.15 -0.55 8.34 8.15 2yrmA20 PHE 20 HA -0.04 0.16 0.92 -0.75 4.62 4.91 2yrmA20 PHE 20 HB2 -0.09 -0.01 -0.09 -0.04 3.15 2.92 2yrmA20 PHE 20 HB3 -0.09 -0.15 0.05 -0.04 3.06 2.83 2yrmA20 PHE 20 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 2yrmA20 PHE 20 HE2 -0.28 0.06 -0.08 -0.04 7.38 7.03 2yrmA20 PHE 20 HZ -0.45 -0.07 -0.10 -0.04 7.32 6.65 2yrmA20 SER 21 H 0.08 0.11 0.15 -0.55 8.46 8.26 2yrmA20 SER 21 HA 0.03 0.24 0.40 -0.75 4.49 4.40 2yrmA20 SER 21 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 2yrmA20 SER 21 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 2yrmA20 GLU 22 H -0.05 0.07 -0.06 -0.55 8.60 8.01 2yrmA20 GLU 22 HA -0.28 0.24 0.56 -0.75 4.29 4.06 2yrmA20 GLU 22 HB2 -0.07 0.17 -0.22 -0.04 2.09 1.93 2yrmA20 GLU 22 HB3 -0.10 -0.12 -0.05 -0.04 1.99 1.68 2yrmA20 GLU 22 HG2 -0.13 -0.17 0.06 -0.04 2.34 2.05 2yrmA20 GLU 22 HG3 -0.14 0.03 0.17 -0.04 2.34 2.36 2yrmA20 GLU 23 H -0.48 0.24 0.09 -0.55 8.60 7.90 2yrmA20 GLU 23 HA -0.74 0.10 0.31 -0.75 4.29 3.20 2yrmA20 GLU 23 HB2 -0.16 0.07 0.12 -0.04 2.09 2.07 2yrmA20 GLU 23 HB3 -0.13 -0.03 0.09 -0.04 1.99 1.88 2yrmA20 GLU 23 HG2 0.04 0.06 -0.02 -0.04 2.34 2.38 2yrmA20 GLU 23 HG3 -0.07 -0.00 -0.19 -0.04 2.34 2.04 2yrmA20 ALA 24 H -0.16 0.07 -0.25 -0.55 8.40 7.52 2yrmA20 ALA 24 HA -0.09 0.09 0.30 -0.75 4.34 3.89 2yrmA20 ALA 24 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 2yrmA20 SER 25 H -0.11 0.05 -0.26 -0.55 8.46 7.60 2yrmA20 SER 25 HA -0.01 0.06 0.33 -0.75 4.49 4.11 2yrmA20 SER 25 HB2 -0.00 0.10 0.19 -0.04 3.95 4.19 2yrmA20 SER 25 HB3 0.20 0.07 0.04 -0.04 3.93 4.20 2yrmA20 LEU 26 H -0.40 0.28 -0.15 -0.55 8.37 7.55 2yrmA20 LEU 26 HA -1.49 -0.01 0.30 -0.75 4.35 2.40 2yrmA20 LEU 26 HB2 -1.39 0.02 -0.02 -0.04 1.64 0.21 2yrmA20 LEU 26 HB3 -0.46 0.15 0.12 -0.04 1.64 1.41 2yrmA20 LEU 26 HG -0.26 0.02 -0.31 -0.04 1.64 1.06 2yrmA20 LEU 26 HD13 -0.40 -0.04 -0.10 -0.04 0.93 0.35 2yrmA20 LEU 26 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 2yrmA20 LYS 27 H -0.22 0.46 -0.07 -0.55 8.42 8.04 2yrmA20 LYS 27 HA -0.09 -0.02 0.33 -0.75 4.32 3.78 2yrmA20 LYS 27 HB2 -0.08 0.20 0.16 -0.04 1.87 2.10 2yrmA20 LYS 27 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.67 2yrmA20 LYS 27 HG2 -0.04 -0.00 0.03 -0.04 1.46 1.40 2yrmA20 LYS 27 HG3 -0.08 0.01 0.03 -0.04 1.46 1.38 2yrmA20 LYS 27 HD2 -0.06 -0.08 -0.15 -0.04 1.69 1.36 2yrmA20 LYS 27 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 2yrmA20 LYS 27 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2yrmA20 LYS 27 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2yrmA20 ARG 28 H -0.07 0.50 -0.34 -0.55 8.46 8.01 2yrmA20 ARG 28 HA -0.01 0.03 0.50 -0.75 4.34 4.11 2yrmA20 ARG 28 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.89 2yrmA20 ARG 28 HB3 0.01 0.17 0.22 -0.04 1.80 2.16 2yrmA20 ARG 28 HG2 0.03 -0.03 -0.23 -0.04 1.67 1.40 2yrmA20 ARG 28 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 2yrmA20 ARG 28 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 2yrmA20 ARG 28 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 2yrmA20 HIS 29 H 0.07 0.64 0.18 -0.55 8.41 8.75 2yrmA20 HIS 29 HA 0.07 -0.04 0.44 -0.75 4.63 4.35 2yrmA20 HIS 29 HB2 0.28 -0.02 0.08 -0.04 3.26 3.55 2yrmA20 HIS 29 HB3 -0.01 0.07 0.18 -0.04 3.20 3.40 2yrmA20 HIS 29 HD2 0.19 -0.03 -0.17 -0.04 6.97 6.91 2yrmA20 HIS 29 HE1 0.12 0.03 -0.04 -0.04 7.75 7.81 2yrmA20 THR 30 H 0.03 0.76 -0.20 -0.55 8.28 8.32 2yrmA20 THR 30 HA 0.04 -0.11 0.35 -0.75 4.39 3.92 2yrmA20 THR 30 HB -0.03 0.21 0.02 -0.04 4.32 4.47 2yrmA20 THR 30 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.02 2yrmA20 LEU 31 H -0.02 0.30 -0.29 -0.55 8.37 7.82 2yrmA20 LEU 31 HA -0.01 0.09 0.46 -0.75 4.35 4.14 2yrmA20 LEU 31 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.62 2yrmA20 LEU 31 HB3 -0.02 0.06 0.23 -0.04 1.64 1.87 2yrmA20 LEU 31 HG -0.01 0.03 -0.29 -0.04 1.64 1.33 2yrmA20 LEU 31 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.94 2yrmA20 LEU 31 HD23 -0.01 -0.04 -0.01 -0.04 0.89 0.79 2yrmA20 GLN 32 H -0.03 0.55 0.01 -0.55 8.47 8.44 2yrmA20 GLN 32 HA -0.03 0.04 0.50 -0.75 4.36 4.11 2yrmA20 GLN 32 HB2 -0.02 -0.10 0.19 -0.04 2.15 2.17 2yrmA20 GLN 32 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 2yrmA20 GLN 32 HG2 -0.01 0.06 0.03 -0.04 2.40 2.45 2yrmA20 GLN 32 HG3 0.01 -0.10 -0.04 -0.04 2.39 2.22 2yrmA20 GLN 32 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2yrmA20 GLN 32 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 2yrmA20 THR 33 H -0.19 0.35 0.19 -0.55 8.28 8.07 2yrmA20 THR 33 HA -0.19 -0.03 0.41 -0.75 4.39 3.82 2yrmA20 THR 33 HB -0.82 0.04 0.10 -0.04 4.32 3.60 2yrmA20 THR 33 HG23 -0.47 -0.03 -0.10 -0.04 1.22 0.58 2yrmA20 HIS 34 H -0.09 0.20 -0.14 -0.55 8.41 7.84 2yrmA20 HIS 34 HA -0.06 0.09 0.81 -0.75 4.63 4.72 2yrmA20 HIS 34 HB2 -0.07 0.19 0.11 -0.04 3.26 3.45 2yrmA20 HIS 34 HB3 -0.04 -0.15 0.16 -0.04 3.20 3.13 2yrmA20 HIS 34 HD2 -0.39 0.08 -0.07 -0.04 6.97 6.54 2yrmA20 HIS 34 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.70 2yrmA20 SER 35 H 0.08 -0.00 0.13 -0.55 8.46 8.12 2yrmA20 SER 35 HA 0.02 -0.05 0.33 -0.75 4.49 4.04 2yrmA20 SER 35 HB2 0.01 0.30 -0.02 -0.04 3.95 4.19 2yrmA20 SER 35 HB3 0.00 -0.06 0.19 -0.04 3.93 4.03 2yrmA20 ASP 36 H -0.00 -0.07 -0.24 -0.55 8.40 7.54 2yrmA20 ASP 36 HA -0.02 0.26 0.53 -0.75 4.63 4.65 2yrmA20 ASP 36 HB2 -0.02 -0.23 0.09 -0.04 2.71 2.51 2yrmA20 ASP 36 HB3 -0.04 0.25 -0.03 -0.04 2.70 2.85 2yrmA20 LYS 37 H -0.01 0.14 0.12 -0.55 8.42 8.11 2yrmA20 LYS 37 HA -0.01 0.11 0.40 -0.75 4.32 4.07 2yrmA20 LYS 37 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 2yrmA20 LYS 37 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 2yrmA20 LYS 37 HG2 -0.01 -0.09 0.16 -0.04 1.46 1.47 2yrmA20 LYS 37 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 2yrmA20 LYS 37 HD2 -0.01 0.02 0.05 -0.04 1.69 1.72 2yrmA20 LYS 37 HD3 -0.01 0.01 0.04 -0.04 1.68 1.67 2yrmA20 LYS 37 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2yrmA20 LYS 37 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2yrmA20 SER 38 H -0.01 0.04 -0.15 -0.55 8.46 7.79 2yrmA20 SER 38 HA -0.00 0.12 0.52 -0.75 4.49 4.36 2yrmA20 SER 38 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 2yrmA20 SER 38 HB3 -0.01 -0.00 0.18 -0.04 3.93 4.05 2yrmA20 GLY 39 H -0.00 0.41 0.07 -0.55 8.43 8.36 2yrmA20 GLY 39 HA2 0.00 0.12 0.90 -0.51 4.01 4.52 2yrmA20 GLY 39 HA3 0.00 0.03 0.25 -0.51 4.01 3.78 2yrmA20 PRO 40 HA 0.00 0.05 0.42 -0.51 4.44 4.40 2yrmA20 PRO 40 HB2 0.00 0.07 0.06 -0.04 2.28 2.37 2yrmA20 PRO 40 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 2yrmA20 PRO 40 HG2 -0.00 0.08 -0.02 -0.04 2.03 2.06 2yrmA20 PRO 40 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2yrmA20 PRO 40 HD2 -0.00 0.12 0.24 -0.04 3.68 4.00 2yrmA20 PRO 40 HD3 0.00 0.12 0.15 -0.04 3.65 3.89 2yrmA20 SER 41 H 0.00 0.07 0.13 -0.55 8.46 8.11 2yrmA20 SER 41 HA 0.00 0.01 0.40 -0.75 4.49 4.15 2yrmA20 SER 41 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 2yrmA20 SER 41 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 2yrmA20 SER 42 H -0.00 0.08 0.20 -0.55 8.46 8.20 2yrmA20 SER 42 HA -0.00 0.18 0.69 -0.75 4.49 4.60 2yrmA20 SER 42 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 2yrmA20 SER 42 HB3 -0.00 -0.03 -0.04 -0.04 3.93 3.82 2yrmA20 GLY 43 H -0.00 0.09 0.02 -0.55 8.43 7.99 2yrmA20 GLY 43 HA2 -0.00 0.04 0.10 -0.51 4.01 3.64 2yrmA20 GLY 43 HA3 -0.00 0.29 0.71 -0.51 4.01 4.50