============================================================================= 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 -2.387 -3.774 7.880 -99.200 -91.000 HIS 28 0.900 -11.440 2.486 2.851 -99.200 -91.000 TRP 30 1.040 -5.999 1.193 4.051 -99.200 -91.000 TRP6 30 1.020 -5.573 -0.265 5.905 -99.200 -91.000 TYR 33 0.840 -0.309 -9.196 3.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA20 GLU 1 HA -0.00 -0.11 0.22 -0.75 4.29 3.65 1ryvA20 GLU 1 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.09 1ryvA20 GLU 1 HB3 -0.00 0.01 -0.07 -0.04 1.99 1.89 1ryvA20 GLU 1 HG2 0.00 -0.00 0.02 -0.04 2.34 2.31 1ryvA20 GLU 1 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1ryvA20 CYS 2 H -0.00 0.09 0.13 -0.55 8.50 8.17 1ryvA20 CYS 2 HA -0.01 0.40 0.91 -0.75 4.58 5.12 1ryvA20 CYS 2 HB2 -0.01 0.01 -0.18 -0.04 2.97 2.75 1ryvA20 CYS 2 HB3 -0.01 0.02 -0.23 -0.04 2.97 2.70 1ryvA20 LEU 3 H -0.02 0.60 0.27 -0.55 8.37 8.67 1ryvA20 LEU 3 HA -0.00 0.13 0.73 -0.75 4.35 4.46 1ryvA20 LEU 3 HB2 -0.03 -0.09 -0.17 -0.04 1.64 1.31 1ryvA20 LEU 3 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.58 1ryvA20 LEU 3 HG -0.01 0.03 -0.27 -0.04 1.64 1.36 1ryvA20 LEU 3 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1ryvA20 LEU 3 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1ryvA20 GLY 4 H 0.01 0.11 0.08 -0.55 8.43 8.08 1ryvA20 GLY 4 HA2 0.03 0.16 0.83 -0.51 4.01 4.51 1ryvA20 GLY 4 HA3 0.05 0.03 0.35 -0.51 4.01 3.94 1ryvA20 PHE 5 H 0.19 0.13 0.13 -0.55 8.34 8.23 1ryvA20 PHE 5 HA -0.13 0.14 0.51 -0.75 4.62 4.38 1ryvA20 PHE 5 HB2 0.03 0.03 0.02 -0.04 3.15 3.19 1ryvA20 PHE 5 HB3 0.04 -0.01 0.14 -0.04 3.06 3.18 1ryvA20 PHE 5 HD2 -0.06 -0.02 -0.11 -0.04 7.28 7.05 1ryvA20 PHE 5 HE2 0.01 -0.06 0.07 -0.04 7.38 7.35 1ryvA20 PHE 5 HZ 0.39 -0.00 0.03 -0.04 7.32 7.70 1ryvA20 GLY 6 H -0.80 0.37 0.14 -0.55 8.43 7.59 1ryvA20 GLY 6 HA2 -0.13 0.01 0.38 -0.51 4.01 3.76 1ryvA20 GLY 6 HA3 -0.12 0.17 0.81 -0.51 4.01 4.35 1ryvA20 LYS 7 H -0.06 0.13 -0.55 -0.55 8.42 7.39 1ryvA20 LYS 7 HA 0.03 0.04 0.43 -0.75 4.32 4.06 1ryvA20 LYS 7 HB2 -0.01 -0.06 -0.00 -0.04 1.87 1.75 1ryvA20 LYS 7 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.68 1ryvA20 LYS 7 HG2 0.01 0.00 0.02 -0.04 1.46 1.46 1ryvA20 LYS 7 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 1ryvA20 LYS 7 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1ryvA20 LYS 7 HD3 0.01 0.17 -0.01 -0.04 1.68 1.81 1ryvA20 LYS 7 HE2 0.02 0.05 0.11 -0.04 2.99 3.13 1ryvA20 LYS 7 HE3 0.02 -0.01 0.11 -0.04 2.99 3.08 1ryvA20 GLY 8 H 0.05 0.09 0.22 -0.55 8.43 8.25 1ryvA20 GLY 8 HA2 0.18 -0.07 0.82 -0.51 4.01 4.43 1ryvA20 GLY 8 HA3 0.11 0.09 0.42 -0.51 4.01 4.12 1ryvA20 CYS 9 H 0.08 0.27 0.06 -0.55 8.50 8.36 1ryvA20 CYS 9 HA 0.02 0.11 0.63 -0.75 4.58 4.59 1ryvA20 CYS 9 HB2 -0.01 -0.03 -0.03 -0.04 2.97 2.86 1ryvA20 CYS 9 HB3 -0.01 0.07 -0.37 -0.04 2.97 2.62 1ryvA20 ASN 10 H 0.01 0.14 0.04 -0.55 8.53 8.18 1ryvA20 ASN 10 HA 0.03 0.20 0.55 -0.75 4.76 4.78 1ryvA20 ASN 10 HB2 0.01 -0.02 0.06 -0.04 2.88 2.90 1ryvA20 ASN 10 HB3 0.02 0.06 0.05 -0.04 2.79 2.87 1ryvA20 ASN 10 HD21 0.01 0.05 -0.04 -0.04 7.03 7.00 1ryvA20 ASN 10 HD22 0.00 0.10 -0.07 -0.04 7.74 7.73 1ryvA20 PRO 11 HA -0.00 0.13 0.37 -0.51 4.44 4.42 1ryvA20 PRO 11 HB2 0.00 0.03 -0.04 -0.04 2.28 2.24 1ryvA20 PRO 11 HB3 0.01 0.15 0.01 -0.04 2.02 2.15 1ryvA20 PRO 11 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 1ryvA20 PRO 11 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 1ryvA20 PRO 11 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 1ryvA20 PRO 11 HD3 0.03 0.27 0.12 -0.04 3.65 4.02 1ryvA20 SER 12 H 0.00 0.10 -0.13 -0.55 8.46 7.89 1ryvA20 SER 12 HA -0.00 0.06 0.36 -0.75 4.49 4.16 1ryvA20 SER 12 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 1ryvA20 SER 12 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 1ryvA20 ASN 13 H -0.00 0.03 -0.57 -0.55 8.53 7.44 1ryvA20 ASN 13 HA -0.01 0.22 0.75 -0.75 4.76 4.97 1ryvA20 ASN 13 HB2 -0.00 -0.04 -0.20 -0.04 2.88 2.60 1ryvA20 ASN 13 HB3 -0.00 -0.06 0.09 -0.04 2.79 2.78 1ryvA20 ASN 13 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.97 1ryvA20 ASN 13 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 1ryvA20 ASP 14 H -0.01 0.23 -0.16 -0.55 8.40 7.91 1ryvA20 ASP 14 HA -0.02 0.03 0.39 -0.75 4.63 4.28 1ryvA20 ASP 14 HB2 -0.04 -0.11 0.04 -0.04 2.71 2.56 1ryvA20 ASP 14 HB3 -0.02 0.07 0.14 -0.04 2.70 2.84 1ryvA20 GLN 15 H -0.02 0.07 0.15 -0.55 8.47 8.12 1ryvA20 GLN 15 HA -0.02 0.26 0.82 -0.75 4.36 4.68 1ryvA20 GLN 15 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 1ryvA20 GLN 15 HB3 -0.01 0.00 0.16 -0.04 2.02 2.13 1ryvA20 GLN 15 HG2 -0.01 0.04 -0.00 -0.04 2.40 2.39 1ryvA20 GLN 15 HG3 -0.01 0.14 -0.40 -0.04 2.39 2.08 1ryvA20 GLN 15 HE21 -0.00 0.07 -0.01 -0.04 6.97 6.98 1ryvA20 GLN 15 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.58 1ryvA20 CYS 16 H -0.04 0.02 -0.15 -0.55 8.50 7.79 1ryvA20 CYS 16 HA -0.03 0.04 0.55 -0.75 4.58 4.38 1ryvA20 CYS 16 HB2 -0.07 -0.06 -0.09 -0.04 2.97 2.70 1ryvA20 CYS 16 HB3 -0.07 0.10 -0.19 -0.04 2.97 2.77 1ryvA20 CYS 17 H -0.03 0.55 0.24 -0.55 8.50 8.72 1ryvA20 CYS 17 HA -0.02 0.11 0.47 -0.75 4.58 4.38 1ryvA20 CYS 17 HB2 -0.01 0.16 0.14 -0.04 2.97 3.22 1ryvA20 CYS 17 HB3 -0.02 -0.20 0.01 -0.04 2.97 2.72 1ryvA20 LYS 18 H -0.03 0.21 0.18 -0.55 8.42 8.23 1ryvA20 LYS 18 HA -0.06 0.13 0.45 -0.75 4.32 4.09 1ryvA20 LYS 18 HB2 -0.03 0.03 0.16 -0.04 1.87 1.99 1ryvA20 LYS 18 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 1ryvA20 LYS 18 HG2 -0.04 0.06 0.03 -0.04 1.46 1.46 1ryvA20 LYS 18 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1ryvA20 LYS 18 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.62 1ryvA20 LYS 18 HD3 -0.05 -0.01 0.07 -0.04 1.68 1.66 1ryvA20 LYS 18 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1ryvA20 LYS 18 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1ryvA20 SER 19 H -0.02 0.04 -0.23 -0.55 8.46 7.70 1ryvA20 SER 19 HA -0.01 0.11 0.39 -0.75 4.49 4.21 1ryvA20 SER 19 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.98 1ryvA20 SER 19 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 1ryvA20 SER 20 H -0.04 0.13 -0.38 -0.55 8.46 7.63 1ryvA20 SER 20 HA 0.04 0.16 0.57 -0.75 4.49 4.51 1ryvA20 SER 20 HB2 -0.03 0.04 0.01 -0.04 3.95 3.93 1ryvA20 SER 20 HB3 0.03 -0.01 0.05 -0.04 3.93 3.97 1ryvA20 ASN 21 H -0.10 0.32 -0.65 -0.55 8.53 7.54 1ryvA20 ASN 21 HA -0.15 0.04 0.28 -0.75 4.76 4.17 1ryvA20 ASN 21 HB2 -0.14 -0.01 -0.30 -0.04 2.88 2.39 1ryvA20 ASN 21 HB3 -0.51 0.03 0.17 -0.04 2.79 2.44 1ryvA20 ASN 21 HD21 -0.05 0.03 0.02 -0.04 7.03 6.99 1ryvA20 ASN 21 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.65 1ryvA20 LEU 22 H -0.18 0.16 -0.25 -0.55 8.37 7.55 1ryvA20 LEU 22 HA -0.29 0.25 0.67 -0.75 4.35 4.22 1ryvA20 LEU 22 HB2 -0.11 0.05 -0.06 -0.04 1.64 1.48 1ryvA20 LEU 22 HB3 -0.12 -0.05 -0.21 -0.04 1.64 1.21 1ryvA20 LEU 22 HG -0.21 0.18 -0.32 -0.04 1.64 1.25 1ryvA20 LEU 22 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.70 1ryvA20 LEU 22 HD23 0.05 0.04 -0.32 -0.04 0.89 0.62 1ryvA20 VAL 23 H -0.18 0.53 0.29 -0.55 8.24 8.33 1ryvA20 VAL 23 HA -0.09 0.17 0.84 -0.75 4.13 4.29 1ryvA20 VAL 23 HB -0.06 -0.00 -0.10 -0.04 2.12 1.92 1ryvA20 VAL 23 HG13 -0.09 0.03 -0.27 -0.04 0.97 0.61 1ryvA20 VAL 23 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.78 1ryvA20 CYS 24 H -0.07 0.17 0.03 -0.55 8.50 8.09 1ryvA20 CYS 24 HA -0.12 0.16 0.41 -0.75 4.58 4.28 1ryvA20 CYS 24 HB2 -0.03 -0.03 0.01 -0.04 2.97 2.88 1ryvA20 CYS 24 HB3 -0.01 0.12 -0.60 -0.04 2.97 2.43 1ryvA20 SER 25 H -0.08 0.75 0.36 -0.55 8.46 8.95 1ryvA20 SER 25 HA 0.05 0.04 0.48 -0.75 4.49 4.32 1ryvA20 SER 25 HB2 0.15 0.12 0.10 -0.04 3.95 4.28 1ryvA20 SER 25 HB3 0.43 -0.08 0.14 -0.04 3.93 4.38 1ryvA20 ARG 26 H 0.04 0.16 0.22 -0.55 8.46 8.33 1ryvA20 ARG 26 HA 0.04 0.17 0.63 -0.75 4.34 4.43 1ryvA20 ARG 26 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 1ryvA20 ARG 26 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 1ryvA20 ARG 26 HG2 0.01 0.05 0.07 -0.04 1.67 1.75 1ryvA20 ARG 26 HG3 0.01 -0.24 0.16 -0.04 1.67 1.56 1ryvA20 ARG 26 HD2 -0.02 0.04 -0.38 -0.04 3.22 2.82 1ryvA20 ARG 26 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 1ryvA20 ALA 27 H 0.01 0.01 0.01 -0.55 8.40 7.88 1ryvA20 ALA 27 HA -0.12 0.14 0.46 -0.75 4.34 4.06 1ryvA20 ALA 27 HB3 -0.25 0.00 0.08 -0.04 1.41 1.20 1ryvA20 HIS 28 H 0.08 -0.04 -0.20 -0.55 8.41 7.71 1ryvA20 HIS 28 HA -0.01 0.23 0.70 -0.75 4.63 4.81 1ryvA20 HIS 28 HB2 0.28 -0.06 -0.02 -0.04 3.26 3.42 1ryvA20 HIS 28 HB3 -0.33 0.06 0.05 -0.04 3.20 2.93 1ryvA20 HIS 28 HD2 0.17 -0.02 -0.04 -0.04 6.97 7.03 1ryvA20 HIS 28 HE1 -0.05 0.02 -0.06 -0.04 7.75 7.62 1ryvA20 ARG 29 H 0.15 -0.03 -0.52 -0.55 8.46 7.50 1ryvA20 ARG 29 HA 0.11 0.15 0.36 -0.75 4.34 4.21 1ryvA20 ARG 29 HB2 0.08 0.03 -0.66 -0.04 1.90 1.31 1ryvA20 ARG 29 HB3 0.09 -0.06 0.14 -0.04 1.80 1.92 1ryvA20 ARG 29 HG2 0.04 -0.07 -0.02 -0.04 1.67 1.57 1ryvA20 ARG 29 HG3 0.05 0.01 0.07 -0.04 1.67 1.76 1ryvA20 ARG 29 HD2 0.02 0.22 -0.03 -0.04 3.22 3.39 1ryvA20 ARG 29 HD3 0.03 0.01 -0.19 -0.04 3.22 3.03 1ryvA20 TRP 30 H 0.51 0.02 -0.18 -0.55 7.97 7.77 1ryvA20 TRP 30 HA -0.02 -0.13 0.99 -0.75 4.62 4.72 1ryvA20 TRP 30 HB2 -0.06 0.07 -0.02 -0.04 3.23 3.18 1ryvA20 TRP 30 HB3 0.01 0.19 -0.30 -0.04 3.23 3.08 1ryvA20 TRP 30 HD1 0.12 -0.19 -0.12 -0.04 7.22 6.99 1ryvA20 TRP 30 HE1 0.10 -0.07 -0.11 -0.04 10.20 10.08 1ryvA20 TRP 30 HE3 -0.23 0.09 -0.03 -0.04 7.59 7.37 1ryvA20 TRP 30 HZ2 0.09 -0.05 -0.02 -0.04 7.44 7.41 1ryvA20 TRP 30 HZ3 -0.68 -0.06 0.06 -0.04 7.13 6.41 1ryvA20 TRP 30 HH2 0.16 -0.04 0.04 -0.04 7.19 7.30 1ryvA20 CYS 31 H -0.22 0.50 0.18 -0.55 8.50 8.42 1ryvA20 CYS 31 HA -0.41 0.27 0.75 -0.75 4.58 4.43 1ryvA20 CYS 31 HB2 -0.19 0.12 0.03 -0.04 2.97 2.90 1ryvA20 CYS 31 HB3 -0.28 -0.03 0.00 -0.04 2.97 2.62 1ryvA20 LYS 32 H -0.43 0.51 0.34 -0.55 8.42 8.29 1ryvA20 LYS 32 HA -0.23 0.11 0.77 -0.75 4.32 4.22 1ryvA20 LYS 32 HB2 0.11 -0.00 0.11 -0.04 1.87 2.05 1ryvA20 LYS 32 HB3 -0.93 0.02 -0.22 -0.04 1.79 0.62 1ryvA20 LYS 32 HG2 -0.19 -0.02 -0.03 -0.04 1.46 1.18 1ryvA20 LYS 32 HG3 -0.13 -0.01 -0.14 -0.04 1.46 1.14 1ryvA20 LYS 32 HD2 0.09 -0.04 -0.12 -0.04 1.69 1.57 1ryvA20 LYS 32 HD3 0.16 0.13 -0.08 -0.04 1.68 1.85 1ryvA20 LYS 32 HE2 0.65 0.01 -0.06 -0.04 2.99 3.55 1ryvA20 LYS 32 HE3 0.32 -0.09 -0.03 -0.04 2.99 3.15 1ryvA20 TYR 33 H 0.20 0.11 0.17 -0.55 8.29 8.22 1ryvA20 TYR 33 HA -0.06 0.29 0.79 -0.75 4.56 4.82 1ryvA20 TYR 33 HB2 -0.22 -0.08 0.15 -0.04 3.06 2.87 1ryvA20 TYR 33 HB3 -0.08 -0.02 0.04 -0.04 2.98 2.88 1ryvA20 TYR 33 HD2 -0.16 -0.09 -0.07 -0.04 7.15 6.80 1ryvA20 TYR 33 HE2 -0.07 -0.08 -0.01 -0.04 6.85 6.65 1ryvA20 GLU 34 H -0.16 0.47 0.29 -0.55 8.60 8.66 1ryvA20 GLU 34 HA 0.07 0.09 0.73 -0.75 4.29 4.42 1ryvA20 GLU 34 HB2 -0.02 -0.01 -0.34 -0.04 2.09 1.68 1ryvA20 GLU 34 HB3 -0.03 0.04 -0.10 -0.04 1.99 1.87 1ryvA20 GLU 34 HG2 0.04 -0.08 0.14 -0.04 2.34 2.40 1ryvA20 GLU 34 HG3 0.04 0.00 -0.04 -0.04 2.34 2.30 1ryvA20 ILE 35 H 0.04 0.10 0.05 -0.55 8.25 7.88 1ryvA20 ILE 35 HA 0.01 0.27 0.71 -0.75 4.18 4.42 1ryvA20 ILE 35 HB 0.06 0.04 -0.19 -0.04 1.89 1.76 1ryvA20 ILE 35 HG12 0.02 -0.02 0.03 -0.04 1.49 1.49 1ryvA20 ILE 35 HG13 0.02 0.05 0.06 -0.04 1.21 1.30 1ryvA20 ILE 35 HG23 0.03 -0.00 0.04 -0.04 0.93 0.95 1ryvA20 ILE 35 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86