============================================================================= 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 5 1.000 0.401 -8.967 1.079 -99.200 -91.000 HIS 28 0.900 11.537 -5.544 -3.017 -99.200 -91.000 TRP 30 1.040 5.665 -4.325 -0.772 -99.200 -91.000 TRP6 30 1.020 4.522 -6.308 -0.064 -99.200 -91.000 TYR 33 0.840 -2.910 -6.787 7.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA4 GLU 1 HA 0.01 -0.08 0.19 -0.75 4.29 3.65 1ryvA4 GLU 1 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1ryvA4 GLU 1 HB3 0.00 0.04 -0.01 -0.04 1.99 1.99 1ryvA4 GLU 1 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1ryvA4 GLU 1 HG3 0.00 -0.02 0.03 -0.04 2.34 2.32 1ryvA4 CYS 2 H 0.01 0.16 0.05 -0.55 8.50 8.16 1ryvA4 CYS 2 HA 0.01 0.17 0.61 -0.75 4.58 4.61 1ryvA4 CYS 2 HB2 0.01 0.03 -0.17 -0.04 2.97 2.80 1ryvA4 CYS 2 HB3 0.01 -0.06 -0.04 -0.04 2.97 2.84 1ryvA4 LEU 3 H 0.01 0.13 0.13 -0.55 8.37 8.09 1ryvA4 LEU 3 HA 0.02 0.17 0.86 -0.75 4.35 4.65 1ryvA4 LEU 3 HB2 -0.00 -0.12 0.09 -0.04 1.64 1.57 1ryvA4 LEU 3 HB3 0.01 0.05 -0.01 -0.04 1.64 1.64 1ryvA4 LEU 3 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 1ryvA4 LEU 3 HD13 0.00 -0.01 -0.22 -0.04 0.93 0.66 1ryvA4 LEU 3 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1ryvA4 GLY 4 H 0.03 0.16 0.04 -0.55 8.43 8.12 1ryvA4 GLY 4 HA2 0.05 0.12 0.66 -0.51 4.01 4.33 1ryvA4 GLY 4 HA3 0.06 0.03 0.32 -0.51 4.01 3.92 1ryvA4 PHE 5 H 0.20 0.10 0.09 -0.55 8.34 8.18 1ryvA4 PHE 5 HA -0.00 0.13 0.48 -0.75 4.62 4.47 1ryvA4 PHE 5 HB2 -0.01 0.01 0.08 -0.04 3.15 3.19 1ryvA4 PHE 5 HB3 0.04 0.00 0.10 -0.04 3.06 3.16 1ryvA4 PHE 5 HD2 0.06 0.00 -0.09 -0.04 7.28 7.20 1ryvA4 PHE 5 HE2 0.13 -0.13 0.06 -0.04 7.38 7.41 1ryvA4 PHE 5 HZ 0.46 0.01 0.03 -0.04 7.32 7.78 1ryvA4 GLY 6 H -0.52 0.36 0.24 -0.55 8.43 7.96 1ryvA4 GLY 6 HA2 0.22 -0.01 0.31 -0.51 4.01 4.02 1ryvA4 GLY 6 HA3 0.05 0.12 0.57 -0.51 4.01 4.24 1ryvA4 LYS 7 H 0.05 0.04 0.07 -0.55 8.42 8.02 1ryvA4 LYS 7 HA 0.06 0.20 0.87 -0.75 4.32 4.69 1ryvA4 LYS 7 HB2 0.00 0.12 -0.01 -0.04 1.87 1.94 1ryvA4 LYS 7 HB3 0.02 0.05 -0.08 -0.04 1.79 1.74 1ryvA4 LYS 7 HG2 0.04 0.18 -0.52 -0.04 1.46 1.13 1ryvA4 LYS 7 HG3 0.03 -0.27 -0.15 -0.04 1.46 1.03 1ryvA4 LYS 7 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 1ryvA4 LYS 7 HD3 0.03 0.06 0.00 -0.04 1.68 1.73 1ryvA4 LYS 7 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1ryvA4 LYS 7 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1ryvA4 GLY 8 H 0.07 0.16 0.10 -0.55 8.43 8.21 1ryvA4 GLY 8 HA2 0.17 0.18 0.74 -0.51 4.01 4.59 1ryvA4 GLY 8 HA3 0.08 0.03 0.41 -0.51 4.01 4.02 1ryvA4 CYS 9 H 0.10 0.36 -0.08 -0.55 8.50 8.32 1ryvA4 CYS 9 HA 0.03 0.16 0.65 -0.75 4.58 4.67 1ryvA4 CYS 9 HB2 -0.00 -0.07 0.03 -0.04 2.97 2.88 1ryvA4 CYS 9 HB3 0.00 0.08 -0.30 -0.04 2.97 2.72 1ryvA4 ASN 10 H 0.01 0.22 0.03 -0.55 8.53 8.24 1ryvA4 ASN 10 HA 0.02 0.22 0.74 -0.75 4.76 4.99 1ryvA4 ASN 10 HB2 0.01 0.19 0.03 -0.04 2.88 3.07 1ryvA4 ASN 10 HB3 0.01 -0.31 -0.07 -0.04 2.79 2.38 1ryvA4 ASN 10 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 1ryvA4 ASN 10 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 1ryvA4 PRO 11 HA -0.00 0.11 0.27 -0.51 4.44 4.30 1ryvA4 PRO 11 HB2 0.00 0.05 -0.07 -0.04 2.28 2.22 1ryvA4 PRO 11 HB3 0.01 0.04 -0.09 -0.04 2.02 1.93 1ryvA4 PRO 11 HG2 0.01 -0.02 0.09 -0.04 2.03 2.06 1ryvA4 PRO 11 HG3 0.02 0.09 0.07 -0.04 2.03 2.16 1ryvA4 PRO 11 HD2 0.02 0.07 0.21 -0.04 3.68 3.93 1ryvA4 PRO 11 HD3 0.03 0.26 0.20 -0.04 3.65 4.09 1ryvA4 SER 12 H 0.00 0.08 -0.09 -0.55 8.46 7.91 1ryvA4 SER 12 HA -0.00 0.14 0.53 -0.75 4.49 4.40 1ryvA4 SER 12 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1ryvA4 SER 12 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1ryvA4 ASN 13 H 0.00 -0.04 -0.28 -0.55 8.53 7.67 1ryvA4 ASN 13 HA -0.00 0.24 0.76 -0.75 4.76 5.01 1ryvA4 ASN 13 HB2 0.00 -0.05 -0.02 -0.04 2.88 2.77 1ryvA4 ASN 13 HB3 0.00 -0.05 0.16 -0.04 2.79 2.87 1ryvA4 ASN 13 HD21 0.00 -0.05 0.04 -0.04 7.03 6.98 1ryvA4 ASN 13 HD22 0.00 0.02 -0.02 -0.04 7.74 7.69 1ryvA4 ASP 14 H -0.01 0.25 -0.38 -0.55 8.40 7.72 1ryvA4 ASP 14 HA -0.01 -0.02 0.61 -0.75 4.63 4.45 1ryvA4 ASP 14 HB2 -0.03 -0.18 0.06 -0.04 2.71 2.52 1ryvA4 ASP 14 HB3 -0.02 0.24 0.08 -0.04 2.70 2.97 1ryvA4 GLN 15 H -0.01 0.08 0.01 -0.55 8.47 8.01 1ryvA4 GLN 15 HA -0.01 0.18 0.63 -0.75 4.36 4.41 1ryvA4 GLN 15 HB2 -0.00 -0.02 -0.21 -0.04 2.15 1.87 1ryvA4 GLN 15 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 1ryvA4 GLN 15 HG2 -0.00 0.03 0.10 -0.04 2.40 2.50 1ryvA4 GLN 15 HG3 -0.00 0.03 -0.15 -0.04 2.39 2.22 1ryvA4 GLN 15 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1ryvA4 GLN 15 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1ryvA4 CYS 16 H -0.02 0.09 -0.02 -0.55 8.50 8.01 1ryvA4 CYS 16 HA -0.01 0.01 0.56 -0.75 4.58 4.39 1ryvA4 CYS 16 HB2 -0.04 -0.12 -0.04 -0.04 2.97 2.74 1ryvA4 CYS 16 HB3 -0.01 0.20 -0.06 -0.04 2.97 3.05 1ryvA4 CYS 17 H 0.01 0.62 0.32 -0.55 8.50 8.90 1ryvA4 CYS 17 HA 0.01 0.18 0.65 -0.75 4.58 4.66 1ryvA4 CYS 17 HB2 0.01 0.06 -0.02 -0.04 2.97 2.98 1ryvA4 CYS 17 HB3 0.02 -0.11 0.03 -0.04 2.97 2.87 1ryvA4 LYS 18 H 0.01 0.24 0.21 -0.55 8.42 8.32 1ryvA4 LYS 18 HA 0.02 0.10 0.53 -0.75 4.32 4.21 1ryvA4 LYS 18 HB2 0.01 0.01 0.15 -0.04 1.87 1.99 1ryvA4 LYS 18 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1ryvA4 LYS 18 HG2 0.00 0.01 0.01 -0.04 1.46 1.45 1ryvA4 LYS 18 HG3 0.00 0.08 0.04 -0.04 1.46 1.54 1ryvA4 LYS 18 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1ryvA4 LYS 18 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1ryvA4 LYS 18 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1ryvA4 LYS 18 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 1ryvA4 SER 19 H 0.01 0.05 -0.17 -0.55 8.46 7.81 1ryvA4 SER 19 HA 0.01 0.10 0.37 -0.75 4.49 4.21 1ryvA4 SER 19 HB2 0.01 -0.00 0.09 -0.04 3.95 4.00 1ryvA4 SER 19 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1ryvA4 SER 20 H 0.02 0.07 -0.34 -0.55 8.46 7.67 1ryvA4 SER 20 HA -0.01 0.18 0.61 -0.75 4.49 4.52 1ryvA4 SER 20 HB2 0.01 -0.08 -0.02 -0.04 3.95 3.81 1ryvA4 SER 20 HB3 0.02 0.03 -0.13 -0.04 3.93 3.81 1ryvA4 ASN 21 H 0.05 0.12 -0.64 -0.55 8.53 7.52 1ryvA4 ASN 21 HA 0.05 -0.00 0.31 -0.75 4.76 4.37 1ryvA4 ASN 21 HB2 0.17 0.00 -0.56 -0.04 2.88 2.45 1ryvA4 ASN 21 HB3 0.16 -0.04 0.21 -0.04 2.79 3.08 1ryvA4 ASN 21 HD21 0.05 0.10 -0.05 -0.04 7.03 7.09 1ryvA4 ASN 21 HD22 0.02 -0.06 0.00 -0.04 7.74 7.67 1ryvA4 LEU 22 H 0.04 0.25 -0.01 -0.55 8.37 8.11 1ryvA4 LEU 22 HA 0.08 0.25 0.86 -0.75 4.35 4.79 1ryvA4 LEU 22 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.59 1ryvA4 LEU 22 HB3 -0.02 -0.05 -0.21 -0.04 1.64 1.32 1ryvA4 LEU 22 HG 0.17 0.17 -0.70 -0.04 1.64 1.24 1ryvA4 LEU 22 HD13 0.08 -0.00 -0.29 -0.04 0.93 0.68 1ryvA4 LEU 22 HD23 0.24 0.01 -0.44 -0.04 0.89 0.66 1ryvA4 VAL 23 H -0.10 0.61 0.32 -0.55 8.24 8.52 1ryvA4 VAL 23 HA -0.07 0.14 0.89 -0.75 4.13 4.34 1ryvA4 VAL 23 HB -0.07 0.06 0.05 -0.04 2.12 2.11 1ryvA4 VAL 23 HG13 -0.05 0.04 -0.20 -0.04 0.97 0.71 1ryvA4 VAL 23 HG23 -0.11 -0.03 0.05 -0.04 0.95 0.81 1ryvA4 CYS 24 H -0.07 0.13 0.12 -0.55 8.50 8.13 1ryvA4 CYS 24 HA -0.18 0.22 0.45 -0.75 4.58 4.32 1ryvA4 CYS 24 HB2 -0.05 -0.10 0.02 -0.04 2.97 2.80 1ryvA4 CYS 24 HB3 -0.04 0.03 -0.09 -0.04 2.97 2.83 1ryvA4 SER 25 H -0.15 0.48 0.35 -0.55 8.46 8.59 1ryvA4 SER 25 HA -0.02 0.22 0.83 -0.75 4.49 4.77 1ryvA4 SER 25 HB2 -0.23 0.14 0.01 -0.04 3.95 3.83 1ryvA4 SER 25 HB3 0.25 -0.17 0.03 -0.04 3.93 4.01 1ryvA4 ARG 26 H 0.06 0.16 0.18 -0.55 8.46 8.31 1ryvA4 ARG 26 HA 0.05 0.20 0.74 -0.75 4.34 4.58 1ryvA4 ARG 26 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 1ryvA4 ARG 26 HB3 0.01 0.06 -0.03 -0.04 1.80 1.81 1ryvA4 ARG 26 HG2 0.01 0.03 0.07 -0.04 1.67 1.74 1ryvA4 ARG 26 HG3 0.02 -0.00 -0.03 -0.04 1.67 1.61 1ryvA4 ARG 26 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1ryvA4 ARG 26 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1ryvA4 ALA 27 H 0.11 -0.01 0.05 -0.55 8.40 8.00 1ryvA4 ALA 27 HA -0.09 0.11 0.39 -0.75 4.34 4.00 1ryvA4 ALA 27 HB3 0.06 0.00 0.07 -0.04 1.41 1.51 1ryvA4 HIS 28 H 0.28 -0.05 -0.24 -0.55 8.41 7.85 1ryvA4 HIS 28 HA -0.01 0.27 0.73 -0.75 4.63 4.87 1ryvA4 HIS 28 HB2 -0.40 -0.09 -0.11 -0.04 3.26 2.63 1ryvA4 HIS 28 HB3 -0.26 0.04 0.02 -0.04 3.20 2.95 1ryvA4 HIS 28 HD2 -0.21 -0.05 -0.14 -0.04 6.97 6.52 1ryvA4 HIS 28 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.61 1ryvA4 ARG 29 H 0.20 -0.01 -0.43 -0.55 8.46 7.67 1ryvA4 ARG 29 HA 0.14 0.26 0.44 -0.75 4.34 4.41 1ryvA4 ARG 29 HB2 0.11 0.13 -0.08 -0.04 1.90 2.01 1ryvA4 ARG 29 HB3 0.08 0.16 0.23 -0.04 1.80 2.23 1ryvA4 ARG 29 HG2 0.06 -0.02 -0.27 -0.04 1.67 1.41 1ryvA4 ARG 29 HG3 0.05 -0.03 -0.04 -0.04 1.67 1.61 1ryvA4 ARG 29 HD2 0.05 0.05 0.16 -0.04 3.22 3.44 1ryvA4 ARG 29 HD3 0.06 -0.01 0.18 -0.04 3.22 3.40 1ryvA4 TRP 30 H 0.38 0.03 0.05 -0.55 7.97 7.89 1ryvA4 TRP 30 HA -0.03 0.16 0.75 -0.75 4.62 4.75 1ryvA4 TRP 30 HB2 -0.10 -0.08 -0.19 -0.04 3.23 2.82 1ryvA4 TRP 30 HB3 -0.02 0.22 -0.51 -0.04 3.23 2.88 1ryvA4 TRP 30 HD1 0.04 -0.21 -0.26 -0.04 7.22 6.74 1ryvA4 TRP 30 HE1 0.04 -0.06 -0.11 -0.04 10.20 10.03 1ryvA4 TRP 30 HE3 -0.35 -0.14 -0.02 -0.04 7.59 7.04 1ryvA4 TRP 30 HZ2 0.05 0.02 -0.06 -0.04 7.44 7.40 1ryvA4 TRP 30 HZ3 -1.30 -0.03 0.04 -0.04 7.13 5.79 1ryvA4 TRP 30 HH2 0.08 0.02 0.00 -0.04 7.19 7.26 1ryvA4 CYS 31 H -0.05 0.22 0.14 -0.55 8.50 8.26 1ryvA4 CYS 31 HA -0.38 0.19 0.51 -0.75 4.58 4.15 1ryvA4 CYS 31 HB2 -0.13 -0.07 0.22 -0.04 2.97 2.95 1ryvA4 CYS 31 HB3 -0.18 0.04 -0.07 -0.04 2.97 2.73 1ryvA4 LYS 32 H -0.59 0.78 0.37 -0.55 8.42 8.43 1ryvA4 LYS 32 HA -0.92 0.12 0.88 -0.75 4.32 3.65 1ryvA4 LYS 32 HB2 -0.21 0.11 0.02 -0.04 1.87 1.74 1ryvA4 LYS 32 HB3 -1.33 -0.08 -0.11 -0.04 1.79 0.24 1ryvA4 LYS 32 HG2 -0.42 0.04 -0.02 -0.04 1.46 1.01 1ryvA4 LYS 32 HG3 -0.24 -0.07 -0.02 -0.04 1.46 1.08 1ryvA4 LYS 32 HD2 0.00 0.10 -0.10 -0.04 1.69 1.65 1ryvA4 LYS 32 HD3 -0.04 -0.13 -0.08 -0.04 1.68 1.38 1ryvA4 LYS 32 HE2 -0.07 -0.02 -0.14 -0.04 2.99 2.72 1ryvA4 LYS 32 HE3 -0.09 -0.06 -0.22 -0.04 2.99 2.58 1ryvA4 TYR 33 H 0.36 0.16 0.11 -0.55 8.29 8.37 1ryvA4 TYR 33 HA -0.01 0.23 0.90 -0.75 4.56 4.92 1ryvA4 TYR 33 HB2 0.07 -0.04 0.05 -0.04 3.06 3.10 1ryvA4 TYR 33 HB3 0.01 -0.03 0.24 -0.04 2.98 3.16 1ryvA4 TYR 33 HD2 -0.02 0.09 0.07 -0.04 7.15 7.25 1ryvA4 TYR 33 HE2 -0.02 0.03 0.03 -0.04 6.85 6.84 1ryvA4 GLU 34 H -0.17 0.18 0.04 -0.55 8.60 8.10 1ryvA4 GLU 34 HA -0.15 0.01 0.28 -0.75 4.29 3.68 1ryvA4 GLU 34 HB2 -0.67 0.03 -0.49 -0.04 2.09 0.92 1ryvA4 GLU 34 HB3 -0.23 -0.00 0.10 -0.04 1.99 1.82 1ryvA4 GLU 34 HG2 -0.14 -0.10 0.09 -0.04 2.34 2.15 1ryvA4 GLU 34 HG3 -0.19 0.02 0.07 -0.04 2.34 2.20 1ryvA4 ILE 35 H -0.07 0.10 0.06 -0.55 8.25 7.79 1ryvA4 ILE 35 HA 0.03 0.10 0.30 -0.75 4.18 3.86 1ryvA4 ILE 35 HB -0.01 0.02 0.11 -0.04 1.89 1.96 1ryvA4 ILE 35 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 1ryvA4 ILE 35 HG13 -0.02 -0.07 -0.06 -0.04 1.21 1.03 1ryvA4 ILE 35 HG23 0.02 0.01 0.04 -0.04 0.93 0.96 1ryvA4 ILE 35 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85