============================================================================= 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 1.615 -5.258 7.131 -99.200 -91.000 HIS 28 0.900 -9.673 -0.386 7.822 -99.200 -91.000 TRP 30 1.040 -4.198 -1.670 5.558 -99.200 -91.000 TRP6 30 1.020 -2.676 -2.955 6.888 -99.200 -91.000 TYR 33 0.840 3.859 -9.255 1.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA19 GLU 1 HA -0.00 -0.09 0.18 -0.75 4.29 3.63 1ryvA19 GLU 1 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1ryvA19 GLU 1 HB3 0.00 0.04 -0.09 -0.04 1.99 1.91 1ryvA19 GLU 1 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 1ryvA19 GLU 1 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1ryvA19 CYS 2 H -0.00 0.08 0.11 -0.55 8.50 8.13 1ryvA19 CYS 2 HA -0.01 0.31 0.86 -0.75 4.58 4.98 1ryvA19 CYS 2 HB2 -0.02 0.02 -0.14 -0.04 2.97 2.78 1ryvA19 CYS 2 HB3 -0.01 0.05 -0.16 -0.04 2.97 2.81 1ryvA19 LEU 3 H -0.02 0.38 0.16 -0.55 8.37 8.35 1ryvA19 LEU 3 HA -0.01 0.11 0.69 -0.75 4.35 4.38 1ryvA19 LEU 3 HB2 -0.04 -0.07 0.00 -0.04 1.64 1.49 1ryvA19 LEU 3 HB3 -0.03 0.03 -0.15 -0.04 1.64 1.44 1ryvA19 LEU 3 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 1ryvA19 LEU 3 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 1ryvA19 LEU 3 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1ryvA19 GLY 4 H -0.00 0.18 0.10 -0.55 8.43 8.16 1ryvA19 GLY 4 HA2 -0.04 0.12 0.74 -0.51 4.01 4.32 1ryvA19 GLY 4 HA3 0.02 0.02 0.33 -0.51 4.01 3.87 1ryvA19 PHE 5 H 0.15 0.08 0.09 -0.55 8.34 8.11 1ryvA19 PHE 5 HA -0.20 0.18 0.33 -0.75 4.62 4.17 1ryvA19 PHE 5 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 1ryvA19 PHE 5 HB3 0.03 -0.00 0.08 -0.04 3.06 3.13 1ryvA19 PHE 5 HD2 0.03 -0.01 -0.12 -0.04 7.28 7.13 1ryvA19 PHE 5 HE2 0.15 -0.10 0.06 -0.04 7.38 7.45 1ryvA19 PHE 5 HZ 0.41 -0.00 0.04 -0.04 7.32 7.72 1ryvA19 GLY 6 H -0.54 0.31 0.17 -0.55 8.43 7.83 1ryvA19 GLY 6 HA2 0.19 -0.02 0.40 -0.51 4.01 4.07 1ryvA19 GLY 6 HA3 0.14 0.14 0.78 -0.51 4.01 4.55 1ryvA19 LYS 7 H 0.02 0.24 -0.51 -0.55 8.42 7.61 1ryvA19 LYS 7 HA 0.05 0.08 0.48 -0.75 4.32 4.18 1ryvA19 LYS 7 HB2 -0.01 0.03 0.00 -0.04 1.87 1.86 1ryvA19 LYS 7 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1ryvA19 LYS 7 HG2 0.04 0.02 -0.04 -0.04 1.46 1.43 1ryvA19 LYS 7 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1ryvA19 LYS 7 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1ryvA19 LYS 7 HD3 0.02 0.04 0.03 -0.04 1.68 1.72 1ryvA19 LYS 7 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1ryvA19 LYS 7 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ryvA19 GLY 8 H 0.04 0.19 0.22 -0.55 8.43 8.33 1ryvA19 GLY 8 HA2 0.04 -0.11 0.98 -0.51 4.01 4.41 1ryvA19 GLY 8 HA3 0.10 0.17 0.40 -0.51 4.01 4.17 1ryvA19 CYS 9 H 0.02 0.40 0.14 -0.55 8.50 8.52 1ryvA19 CYS 9 HA 0.01 0.14 0.66 -0.75 4.58 4.63 1ryvA19 CYS 9 HB2 -0.01 -0.01 0.14 -0.04 2.97 3.04 1ryvA19 CYS 9 HB3 -0.02 -0.01 -0.40 -0.04 2.97 2.49 1ryvA19 ASN 10 H 0.00 0.13 0.10 -0.55 8.53 8.21 1ryvA19 ASN 10 HA 0.01 0.13 0.44 -0.75 4.76 4.59 1ryvA19 ASN 10 HB2 -0.00 0.25 0.04 -0.04 2.88 3.13 1ryvA19 ASN 10 HB3 0.00 -0.27 -0.09 -0.04 2.79 2.39 1ryvA19 ASN 10 HD21 0.00 -0.08 0.04 -0.04 7.03 6.95 1ryvA19 ASN 10 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1ryvA19 PRO 11 HA 0.00 0.17 0.33 -0.51 4.44 4.44 1ryvA19 PRO 11 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 1ryvA19 PRO 11 HB3 0.02 0.23 0.16 -0.04 2.02 2.39 1ryvA19 PRO 11 HG2 0.01 -0.08 0.14 -0.04 2.03 2.06 1ryvA19 PRO 11 HG3 0.01 0.12 0.13 -0.04 2.03 2.25 1ryvA19 PRO 11 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 1ryvA19 PRO 11 HD3 0.02 0.26 0.23 -0.04 3.65 4.11 1ryvA19 SER 12 H 0.00 0.09 -0.03 -0.55 8.46 7.97 1ryvA19 SER 12 HA -0.00 0.12 0.49 -0.75 4.49 4.35 1ryvA19 SER 12 HB2 -0.00 0.04 0.02 -0.04 3.95 3.96 1ryvA19 SER 12 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1ryvA19 ASN 13 H -0.00 -0.01 -0.23 -0.55 8.53 7.74 1ryvA19 ASN 13 HA -0.01 0.23 0.73 -0.75 4.76 4.95 1ryvA19 ASN 13 HB2 -0.00 -0.07 0.13 -0.04 2.88 2.89 1ryvA19 ASN 13 HB3 -0.01 0.04 0.11 -0.04 2.79 2.90 1ryvA19 ASN 13 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.02 1ryvA19 ASN 13 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.62 1ryvA19 ASP 14 H -0.01 0.29 -0.39 -0.55 8.40 7.73 1ryvA19 ASP 14 HA -0.02 0.00 0.53 -0.75 4.63 4.39 1ryvA19 ASP 14 HB2 -0.04 -0.21 0.04 -0.04 2.71 2.46 1ryvA19 ASP 14 HB3 -0.02 0.27 0.06 -0.04 2.70 2.96 1ryvA19 GLN 15 H -0.03 0.09 0.08 -0.55 8.47 8.07 1ryvA19 GLN 15 HA -0.02 0.23 0.81 -0.75 4.36 4.63 1ryvA19 GLN 15 HB2 -0.01 0.05 -0.11 -0.04 2.15 2.03 1ryvA19 GLN 15 HB3 -0.02 -0.04 0.16 -0.04 2.02 2.09 1ryvA19 GLN 15 HG2 -0.02 -0.01 0.15 -0.04 2.40 2.48 1ryvA19 GLN 15 HG3 -0.02 0.04 0.09 -0.04 2.39 2.46 1ryvA19 GLN 15 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1ryvA19 GLN 15 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1ryvA19 CYS 16 H -0.05 0.08 -0.16 -0.55 8.50 7.83 1ryvA19 CYS 16 HA -0.05 0.03 0.57 -0.75 4.58 4.38 1ryvA19 CYS 16 HB2 -0.08 -0.07 0.00 -0.04 2.97 2.78 1ryvA19 CYS 16 HB3 -0.10 0.15 -0.10 -0.04 2.97 2.88 1ryvA19 CYS 17 H -0.06 0.53 0.11 -0.55 8.50 8.53 1ryvA19 CYS 17 HA -0.04 0.10 0.51 -0.75 4.58 4.40 1ryvA19 CYS 17 HB2 -0.03 0.09 -0.12 -0.04 2.97 2.86 1ryvA19 CYS 17 HB3 -0.04 -0.15 -0.01 -0.04 2.97 2.72 1ryvA19 LYS 18 H -0.04 0.23 0.18 -0.55 8.42 8.23 1ryvA19 LYS 18 HA -0.07 0.13 0.50 -0.75 4.32 4.12 1ryvA19 LYS 18 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 1ryvA19 LYS 18 HB3 -0.04 0.10 0.09 -0.04 1.79 1.90 1ryvA19 LYS 18 HG2 -0.03 -0.14 0.04 -0.04 1.46 1.29 1ryvA19 LYS 18 HG3 -0.02 0.02 -0.18 -0.04 1.46 1.24 1ryvA19 LYS 18 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1ryvA19 LYS 18 HD3 -0.02 0.04 0.02 -0.04 1.68 1.67 1ryvA19 LYS 18 HE2 -0.02 -0.09 0.08 -0.04 2.99 2.91 1ryvA19 LYS 18 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1ryvA19 SER 19 H -0.04 0.03 -0.26 -0.55 8.46 7.64 1ryvA19 SER 19 HA -0.02 0.11 0.39 -0.75 4.49 4.22 1ryvA19 SER 19 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 1ryvA19 SER 19 HB3 -0.02 0.01 -0.04 -0.04 3.93 3.85 1ryvA19 SER 20 H -0.07 0.09 -0.32 -0.55 8.46 7.61 1ryvA19 SER 20 HA -0.01 0.20 0.64 -0.75 4.49 4.56 1ryvA19 SER 20 HB2 -0.07 -0.06 0.00 -0.04 3.95 3.78 1ryvA19 SER 20 HB3 -0.15 0.02 0.04 -0.04 3.93 3.80 1ryvA19 ASN 21 H -0.13 0.26 -0.69 -0.55 8.53 7.43 1ryvA19 ASN 21 HA -0.14 0.03 0.28 -0.75 4.76 4.16 1ryvA19 ASN 21 HB2 -0.25 0.09 -0.40 -0.04 2.88 2.27 1ryvA19 ASN 21 HB3 -0.14 0.04 0.20 -0.04 2.79 2.86 1ryvA19 ASN 21 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 1ryvA19 ASN 21 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.67 1ryvA19 LEU 22 H -0.20 0.22 -0.10 -0.55 8.37 7.74 1ryvA19 LEU 22 HA -0.29 0.33 0.89 -0.75 4.35 4.52 1ryvA19 LEU 22 HB2 -0.16 0.02 -0.01 -0.04 1.64 1.44 1ryvA19 LEU 22 HB3 -0.21 -0.06 -0.24 -0.04 1.64 1.09 1ryvA19 LEU 22 HG -0.39 0.09 -0.65 -0.04 1.64 0.65 1ryvA19 LEU 22 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.74 1ryvA19 LEU 22 HD23 -0.17 0.01 -0.35 -0.04 0.89 0.34 1ryvA19 VAL 23 H -0.21 0.54 0.33 -0.55 8.24 8.35 1ryvA19 VAL 23 HA -0.11 0.12 0.82 -0.75 4.13 4.21 1ryvA19 VAL 23 HB -0.07 0.07 0.01 -0.04 2.12 2.09 1ryvA19 VAL 23 HG13 -0.08 0.03 -0.30 -0.04 0.97 0.58 1ryvA19 VAL 23 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.81 1ryvA19 CYS 24 H -0.09 0.12 0.05 -0.55 8.50 8.04 1ryvA19 CYS 24 HA -0.17 0.20 0.05 -0.75 4.58 3.91 1ryvA19 CYS 24 HB2 -0.04 0.03 -0.01 -0.04 2.97 2.91 1ryvA19 CYS 24 HB3 -0.01 0.15 -0.34 -0.04 2.97 2.73 1ryvA19 SER 25 H 0.05 0.21 0.13 -0.55 8.46 8.30 1ryvA19 SER 25 HA 0.06 0.20 0.55 -0.75 4.49 4.55 1ryvA19 SER 25 HB2 0.23 -0.08 0.20 -0.04 3.95 4.27 1ryvA19 SER 25 HB3 0.31 0.21 0.12 -0.04 3.93 4.54 1ryvA19 ARG 26 H 0.09 0.05 0.19 -0.55 8.46 8.23 1ryvA19 ARG 26 HA 0.03 0.25 0.82 -0.75 4.34 4.69 1ryvA19 ARG 26 HB2 0.03 -0.02 0.11 -0.04 1.90 1.98 1ryvA19 ARG 26 HB3 0.01 0.03 -0.00 -0.04 1.80 1.80 1ryvA19 ARG 26 HG2 0.01 0.03 0.07 -0.04 1.67 1.74 1ryvA19 ARG 26 HG3 0.01 0.04 -0.04 -0.04 1.67 1.65 1ryvA19 ARG 26 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1ryvA19 ARG 26 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1ryvA19 ALA 27 H 0.03 -0.04 0.16 -0.55 8.40 8.01 1ryvA19 ALA 27 HA -0.10 0.18 0.52 -0.75 4.34 4.19 1ryvA19 ALA 27 HB3 -0.19 0.00 0.12 -0.04 1.41 1.31 1ryvA19 HIS 28 H 0.05 -0.03 0.03 -0.55 8.41 7.91 1ryvA19 HIS 28 HA -0.01 0.22 0.56 -0.75 4.63 4.65 1ryvA19 HIS 28 HB2 -0.01 -0.10 0.05 -0.04 3.26 3.16 1ryvA19 HIS 28 HB3 -0.15 0.08 0.01 -0.04 3.20 3.10 1ryvA19 HIS 28 HD2 -0.11 0.06 -0.03 -0.04 6.97 6.85 1ryvA19 HIS 28 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.61 1ryvA19 ARG 29 H 0.16 -0.16 -0.62 -0.55 8.46 7.30 1ryvA19 ARG 29 HA 0.10 0.31 0.10 -0.75 4.34 4.10 1ryvA19 ARG 29 HB2 0.08 0.17 -0.38 -0.04 1.90 1.73 1ryvA19 ARG 29 HB3 0.06 0.20 0.17 -0.04 1.80 2.18 1ryvA19 ARG 29 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.57 1ryvA19 ARG 29 HG3 0.05 -0.00 -0.23 -0.04 1.67 1.44 1ryvA19 ARG 29 HD2 0.01 0.10 -0.10 -0.04 3.22 3.18 1ryvA19 ARG 29 HD3 0.03 0.01 -0.55 -0.04 3.22 2.66 1ryvA19 TRP 30 H 0.54 -0.11 -0.23 -0.55 7.97 7.63 1ryvA19 TRP 30 HA -0.04 0.14 0.97 -0.75 4.62 4.93 1ryvA19 TRP 30 HB2 -0.10 0.17 -0.07 -0.04 3.23 3.19 1ryvA19 TRP 30 HB3 -0.01 0.03 -0.21 -0.04 3.23 2.99 1ryvA19 TRP 30 HD1 0.02 -0.26 0.01 -0.04 7.22 6.95 1ryvA19 TRP 30 HE1 -0.02 -0.05 -0.07 -0.04 10.20 10.03 1ryvA19 TRP 30 HE3 -0.29 0.10 -0.03 -0.04 7.59 7.33 1ryvA19 TRP 30 HZ2 -0.04 -0.04 -0.02 -0.04 7.44 7.29 1ryvA19 TRP 30 HZ3 -0.76 -0.06 0.06 -0.04 7.13 6.33 1ryvA19 TRP 30 HH2 -0.19 -0.03 0.03 -0.04 7.19 6.96 1ryvA19 CYS 31 H -0.20 0.80 0.26 -0.55 8.50 8.82 1ryvA19 CYS 31 HA -0.43 0.08 0.08 -0.75 4.58 3.56 1ryvA19 CYS 31 HB2 -0.20 0.04 -0.15 -0.04 2.97 2.61 1ryvA19 CYS 31 HB3 -0.36 0.01 -0.22 -0.04 2.97 2.36 1ryvA19 LYS 32 H -0.54 0.55 0.28 -0.55 8.42 8.15 1ryvA19 LYS 32 HA -0.97 0.11 0.80 -0.75 4.32 3.51 1ryvA19 LYS 32 HB2 -0.09 -0.01 -0.00 -0.04 1.87 1.73 1ryvA19 LYS 32 HB3 -1.25 0.01 -0.22 -0.04 1.79 0.29 1ryvA19 LYS 32 HG2 -0.29 0.09 -0.00 -0.04 1.46 1.21 1ryvA19 LYS 32 HG3 -0.21 -0.07 0.03 -0.04 1.46 1.17 1ryvA19 LYS 32 HD2 0.02 -0.02 -0.16 -0.04 1.69 1.50 1ryvA19 LYS 32 HD3 0.10 0.03 -0.19 -0.04 1.68 1.59 1ryvA19 LYS 32 HE2 0.22 -0.00 -0.04 -0.04 2.99 3.13 1ryvA19 LYS 32 HE3 0.34 -0.03 -0.04 -0.04 2.99 3.22 1ryvA19 TYR 33 H 0.36 0.11 0.11 -0.55 8.29 8.32 1ryvA19 TYR 33 HA 0.01 0.31 0.68 -0.75 4.56 4.80 1ryvA19 TYR 33 HB2 0.10 -0.10 0.18 -0.04 3.06 3.20 1ryvA19 TYR 33 HB3 0.04 -0.03 0.21 -0.04 2.98 3.16 1ryvA19 TYR 33 HD2 -0.04 -0.06 -0.08 -0.04 7.15 6.94 1ryvA19 TYR 33 HE2 -0.03 -0.09 -0.01 -0.04 6.85 6.67 1ryvA19 GLU 34 H -0.05 0.34 0.33 -0.55 8.60 8.67 1ryvA19 GLU 34 HA 0.08 0.06 0.68 -0.75 4.29 4.36 1ryvA19 GLU 34 HB2 -0.02 -0.02 -0.00 -0.04 2.09 2.01 1ryvA19 GLU 34 HB3 -0.02 0.04 0.00 -0.04 1.99 1.98 1ryvA19 GLU 34 HG2 0.02 0.14 -0.06 -0.04 2.34 2.40 1ryvA19 GLU 34 HG3 0.04 -0.08 0.08 -0.04 2.34 2.34 1ryvA19 ILE 35 H 0.06 0.08 0.06 -0.55 8.25 7.89 1ryvA19 ILE 35 HA 0.08 0.17 0.32 -0.75 4.18 3.99 1ryvA19 ILE 35 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 1ryvA19 ILE 35 HG12 0.05 0.03 -0.01 -0.04 1.49 1.51 1ryvA19 ILE 35 HG13 0.07 0.00 -0.05 -0.04 1.21 1.20 1ryvA19 ILE 35 HG23 0.03 0.01 0.04 -0.04 0.93 0.96 1ryvA19 ILE 35 HD13 0.04 -0.00 0.03 -0.04 0.88 0.90