============================================================================= 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 -0.392 -3.415 7.998 -99.200 -91.000 HIS 28 0.900 -8.667 5.200 6.216 -99.200 -91.000 TRP 30 1.040 -5.518 1.011 4.247 -99.200 -91.000 TRP6 30 1.020 -4.981 -0.530 6.000 -99.200 -91.000 TYR 33 0.840 0.194 -10.164 3.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA7 GLU 1 HA 0.00 -0.09 0.17 -0.75 4.29 3.62 1ryvA7 GLU 1 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1ryvA7 GLU 1 HB3 0.00 0.11 -0.05 -0.04 1.99 2.01 1ryvA7 GLU 1 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1ryvA7 GLU 1 HG3 -0.00 -0.14 0.10 -0.04 2.34 2.26 1ryvA7 CYS 2 H -0.00 -0.03 0.06 -0.55 8.50 7.98 1ryvA7 CYS 2 HA 0.00 0.17 0.40 -0.75 4.58 4.40 1ryvA7 CYS 2 HB2 -0.00 0.11 -0.31 -0.04 2.97 2.72 1ryvA7 CYS 2 HB3 -0.00 0.00 0.03 -0.04 2.97 2.97 1ryvA7 LEU 3 H 0.00 0.42 0.15 -0.55 8.37 8.40 1ryvA7 LEU 3 HA 0.01 0.14 0.69 -0.75 4.35 4.43 1ryvA7 LEU 3 HB2 0.00 -0.10 0.01 -0.04 1.64 1.51 1ryvA7 LEU 3 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.52 1ryvA7 LEU 3 HG 0.01 0.05 -0.10 -0.04 1.64 1.56 1ryvA7 LEU 3 HD13 0.01 0.03 -0.10 -0.04 0.93 0.82 1ryvA7 LEU 3 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1ryvA7 GLY 4 H 0.01 0.20 0.09 -0.55 8.43 8.19 1ryvA7 GLY 4 HA2 0.03 -0.00 0.49 -0.51 4.01 4.02 1ryvA7 GLY 4 HA3 0.04 0.06 0.34 -0.51 4.01 3.93 1ryvA7 PHE 5 H 0.16 0.08 0.11 -0.55 8.34 8.14 1ryvA7 PHE 5 HA -0.07 0.08 0.37 -0.75 4.62 4.25 1ryvA7 PHE 5 HB2 -0.05 -0.02 0.07 -0.04 3.15 3.11 1ryvA7 PHE 5 HB3 -0.01 -0.00 0.12 -0.04 3.06 3.13 1ryvA7 PHE 5 HD2 -0.07 -0.02 -0.10 -0.04 7.28 7.06 1ryvA7 PHE 5 HE2 -0.09 -0.02 0.08 -0.04 7.38 7.31 1ryvA7 PHE 5 HZ 0.27 0.00 0.03 -0.04 7.32 7.58 1ryvA7 GLY 6 H -0.47 0.29 0.16 -0.55 8.43 7.87 1ryvA7 GLY 6 HA2 -0.26 -0.00 0.40 -0.51 4.01 3.63 1ryvA7 GLY 6 HA3 -0.17 0.16 0.82 -0.51 4.01 4.32 1ryvA7 LYS 7 H -0.03 0.21 -0.44 -0.55 8.42 7.60 1ryvA7 LYS 7 HA 0.03 0.09 0.45 -0.75 4.32 4.13 1ryvA7 LYS 7 HB2 0.01 0.11 -0.05 -0.04 1.87 1.90 1ryvA7 LYS 7 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1ryvA7 LYS 7 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.33 1ryvA7 LYS 7 HG3 0.01 -0.08 0.00 -0.04 1.46 1.35 1ryvA7 LYS 7 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1ryvA7 LYS 7 HD3 0.02 0.01 0.08 -0.04 1.68 1.75 1ryvA7 LYS 7 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1ryvA7 LYS 7 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1ryvA7 GLY 8 H 0.04 0.18 0.22 -0.55 8.43 8.33 1ryvA7 GLY 8 HA2 0.11 -0.11 1.03 -0.51 4.01 4.53 1ryvA7 GLY 8 HA3 0.11 0.20 0.48 -0.51 4.01 4.29 1ryvA7 CYS 9 H 0.06 0.24 -0.08 -0.55 8.50 8.17 1ryvA7 CYS 9 HA 0.02 0.15 0.64 -0.75 4.58 4.64 1ryvA7 CYS 9 HB2 0.01 0.04 0.09 -0.04 2.97 3.07 1ryvA7 CYS 9 HB3 0.01 -0.03 -0.45 -0.04 2.97 2.46 1ryvA7 ASN 10 H 0.02 0.18 0.07 -0.55 8.53 8.25 1ryvA7 ASN 10 HA 0.03 0.17 0.53 -0.75 4.76 4.73 1ryvA7 ASN 10 HB2 0.01 0.14 -0.02 -0.04 2.88 2.97 1ryvA7 ASN 10 HB3 0.01 -0.11 0.01 -0.04 2.79 2.66 1ryvA7 ASN 10 HD21 0.01 0.07 0.05 -0.04 7.03 7.12 1ryvA7 ASN 10 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 1ryvA7 PRO 11 HA 0.02 0.14 0.24 -0.51 4.44 4.33 1ryvA7 PRO 11 HB2 0.02 0.06 -0.05 -0.04 2.28 2.27 1ryvA7 PRO 11 HB3 0.04 -0.02 -0.13 -0.04 2.02 1.87 1ryvA7 PRO 11 HG2 0.02 -0.03 0.12 -0.04 2.03 2.10 1ryvA7 PRO 11 HG3 0.03 0.09 0.11 -0.04 2.03 2.22 1ryvA7 PRO 11 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 1ryvA7 PRO 11 HD3 0.04 0.26 0.20 -0.04 3.65 4.11 1ryvA7 SER 12 H 0.02 0.10 -0.05 -0.55 8.46 7.98 1ryvA7 SER 12 HA 0.01 0.10 0.43 -0.75 4.49 4.28 1ryvA7 SER 12 HB2 0.01 0.05 0.03 -0.04 3.95 3.99 1ryvA7 SER 12 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 1ryvA7 ASN 13 H 0.01 -0.02 -0.35 -0.55 8.53 7.62 1ryvA7 ASN 13 HA 0.00 0.23 0.78 -0.75 4.76 5.02 1ryvA7 ASN 13 HB2 0.01 -0.07 -0.03 -0.04 2.88 2.75 1ryvA7 ASN 13 HB3 0.01 -0.03 0.17 -0.04 2.79 2.89 1ryvA7 ASN 13 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 1ryvA7 ASN 13 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 1ryvA7 ASP 14 H 0.00 0.25 -0.32 -0.55 8.40 7.78 1ryvA7 ASP 14 HA 0.00 0.04 0.53 -0.75 4.63 4.44 1ryvA7 ASP 14 HB2 -0.01 -0.19 0.04 -0.04 2.71 2.52 1ryvA7 ASP 14 HB3 0.00 0.19 0.08 -0.04 2.70 2.94 1ryvA7 GLN 15 H -0.00 0.09 0.05 -0.55 8.47 8.06 1ryvA7 GLN 15 HA -0.00 0.20 0.69 -0.75 4.36 4.49 1ryvA7 GLN 15 HB2 0.00 -0.01 0.16 -0.04 2.15 2.25 1ryvA7 GLN 15 HB3 0.00 0.10 -0.18 -0.04 2.02 1.89 1ryvA7 GLN 15 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 1ryvA7 GLN 15 HG3 0.00 -0.05 -0.05 -0.04 2.39 2.25 1ryvA7 GLN 15 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1ryvA7 GLN 15 HE22 0.00 0.04 -0.01 -0.04 7.69 7.69 1ryvA7 CYS 16 H -0.01 0.06 -0.06 -0.55 8.50 7.95 1ryvA7 CYS 16 HA -0.01 0.12 0.47 -0.75 4.58 4.41 1ryvA7 CYS 16 HB2 -0.02 -0.14 -0.05 -0.04 2.97 2.71 1ryvA7 CYS 16 HB3 -0.01 0.25 -0.12 -0.04 2.97 3.04 1ryvA7 CYS 17 H -0.00 0.54 0.11 -0.55 8.50 8.59 1ryvA7 CYS 17 HA -0.01 0.09 0.45 -0.75 4.58 4.36 1ryvA7 CYS 17 HB2 -0.01 -0.03 0.03 -0.04 2.97 2.93 1ryvA7 CYS 17 HB3 -0.01 -0.12 -0.01 -0.04 2.97 2.80 1ryvA7 LYS 18 H -0.01 0.20 0.15 -0.55 8.42 8.20 1ryvA7 LYS 18 HA -0.01 0.14 0.56 -0.75 4.32 4.25 1ryvA7 LYS 18 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 1ryvA7 LYS 18 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 1ryvA7 LYS 18 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1ryvA7 LYS 18 HG3 -0.01 -0.03 0.15 -0.04 1.46 1.53 1ryvA7 LYS 18 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1ryvA7 LYS 18 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.63 1ryvA7 LYS 18 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1ryvA7 LYS 18 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1ryvA7 SER 19 H -0.03 0.02 -0.32 -0.55 8.46 7.59 1ryvA7 SER 19 HA -0.04 0.12 0.40 -0.75 4.49 4.23 1ryvA7 SER 19 HB2 -0.04 -0.09 0.05 -0.04 3.95 3.84 1ryvA7 SER 19 HB3 -0.04 0.07 -0.02 -0.04 3.93 3.90 1ryvA7 SER 20 H -0.08 0.05 -0.24 -0.55 8.46 7.64 1ryvA7 SER 20 HA -0.23 0.24 0.71 -0.75 4.49 4.45 1ryvA7 SER 20 HB2 -0.15 -0.10 -0.02 -0.04 3.95 3.64 1ryvA7 SER 20 HB3 -0.28 0.01 -0.05 -0.04 3.93 3.57 1ryvA7 ASN 21 H -0.06 0.14 -0.61 -0.55 8.53 7.45 1ryvA7 ASN 21 HA 0.01 0.03 0.25 -0.75 4.76 4.30 1ryvA7 ASN 21 HB2 0.03 -0.02 -0.34 -0.04 2.88 2.50 1ryvA7 ASN 21 HB3 0.26 0.10 0.15 -0.04 2.79 3.25 1ryvA7 ASN 21 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1ryvA7 ASN 21 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 1ryvA7 LEU 22 H -0.01 0.18 -0.13 -0.55 8.37 7.86 1ryvA7 LEU 22 HA 0.07 0.19 0.54 -0.75 4.35 4.39 1ryvA7 LEU 22 HB2 -0.01 0.04 0.01 -0.04 1.64 1.63 1ryvA7 LEU 22 HB3 -0.01 -0.03 -0.19 -0.04 1.64 1.38 1ryvA7 LEU 22 HG -0.08 0.13 -0.39 -0.04 1.64 1.26 1ryvA7 LEU 22 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.75 1ryvA7 LEU 22 HD23 0.05 0.00 -0.34 -0.04 0.89 0.56 1ryvA7 VAL 23 H -0.05 0.67 0.37 -0.55 8.24 8.68 1ryvA7 VAL 23 HA -0.03 0.15 0.87 -0.75 4.13 4.36 1ryvA7 VAL 23 HB -0.03 0.03 0.03 -0.04 2.12 2.11 1ryvA7 VAL 23 HG13 -0.01 0.05 -0.16 -0.04 0.97 0.81 1ryvA7 VAL 23 HG23 -0.06 -0.01 0.08 -0.04 0.95 0.91 1ryvA7 CYS 24 H -0.04 0.15 0.11 -0.55 8.50 8.18 1ryvA7 CYS 24 HA -0.13 0.24 0.58 -0.75 4.58 4.52 1ryvA7 CYS 24 HB2 -0.02 -0.06 0.03 -0.04 2.97 2.88 1ryvA7 CYS 24 HB3 0.01 0.05 -0.35 -0.04 2.97 2.64 1ryvA7 SER 25 H -0.03 0.66 0.28 -0.55 8.46 8.82 1ryvA7 SER 25 HA 0.07 0.16 0.76 -0.75 4.49 4.73 1ryvA7 SER 25 HB2 0.14 0.15 0.04 -0.04 3.95 4.24 1ryvA7 SER 25 HB3 0.53 -0.14 0.13 -0.04 3.93 4.41 1ryvA7 ARG 26 H 0.09 0.21 0.19 -0.55 8.46 8.39 1ryvA7 ARG 26 HA 0.07 0.16 0.58 -0.75 4.34 4.40 1ryvA7 ARG 26 HB2 0.04 0.04 0.11 -0.04 1.90 2.06 1ryvA7 ARG 26 HB3 0.05 0.03 0.11 -0.04 1.80 1.94 1ryvA7 ARG 26 HG2 0.07 -0.18 0.10 -0.04 1.67 1.62 1ryvA7 ARG 26 HG3 0.05 0.05 -0.13 -0.04 1.67 1.60 1ryvA7 ARG 26 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 1ryvA7 ARG 26 HD3 0.04 0.01 0.07 -0.04 3.22 3.30 1ryvA7 ALA 27 H 0.14 -0.00 -0.09 -0.55 8.40 7.91 1ryvA7 ALA 27 HA 0.08 0.14 0.46 -0.75 4.34 4.26 1ryvA7 ALA 27 HB3 0.12 -0.00 0.07 -0.04 1.41 1.56 1ryvA7 HIS 28 H 0.31 -0.03 -0.14 -0.55 8.41 8.01 1ryvA7 HIS 28 HA 0.00 0.26 0.76 -0.75 4.63 4.90 1ryvA7 HIS 28 HB2 -0.15 -0.08 -0.04 -0.04 3.26 2.95 1ryvA7 HIS 28 HB3 -0.20 -0.01 -0.04 -0.04 3.20 2.91 1ryvA7 HIS 28 HD2 -0.11 0.01 -0.07 -0.04 6.97 6.76 1ryvA7 HIS 28 HE1 -0.16 0.00 -0.00 -0.04 7.75 7.55 1ryvA7 ARG 29 H 0.20 0.01 -0.36 -0.55 8.46 7.76 1ryvA7 ARG 29 HA 0.13 0.20 0.41 -0.75 4.34 4.32 1ryvA7 ARG 29 HB2 0.02 0.08 -0.50 -0.04 1.90 1.46 1ryvA7 ARG 29 HB3 0.06 -0.03 0.17 -0.04 1.80 1.95 1ryvA7 ARG 29 HG2 0.06 0.00 0.10 -0.04 1.67 1.78 1ryvA7 ARG 29 HG3 0.02 0.03 -0.14 -0.04 1.67 1.55 1ryvA7 ARG 29 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1ryvA7 ARG 29 HD3 0.03 0.01 -0.10 -0.04 3.22 3.11 1ryvA7 TRP 30 H 0.59 -0.04 -0.16 -0.55 7.97 7.81 1ryvA7 TRP 30 HA 0.03 0.15 1.06 -0.75 4.62 5.10 1ryvA7 TRP 30 HB2 0.03 0.13 0.03 -0.04 3.23 3.38 1ryvA7 TRP 30 HB3 0.14 0.14 -0.21 -0.04 3.23 3.25 1ryvA7 TRP 30 HD1 0.11 -0.22 -0.03 -0.04 7.22 7.04 1ryvA7 TRP 30 HE1 0.05 -0.07 -0.07 -0.04 10.20 10.06 1ryvA7 TRP 30 HE3 -0.12 0.06 0.01 -0.04 7.59 7.49 1ryvA7 TRP 30 HZ2 0.07 -0.04 -0.07 -0.04 7.44 7.36 1ryvA7 TRP 30 HZ3 -0.20 -0.04 0.04 -0.04 7.13 6.89 1ryvA7 TRP 30 HH2 0.21 -0.03 0.01 -0.04 7.19 7.33 1ryvA7 CYS 31 H -0.04 0.69 0.26 -0.55 8.50 8.86 1ryvA7 CYS 31 HA -0.30 0.19 0.57 -0.75 4.58 4.28 1ryvA7 CYS 31 HB2 -0.08 0.20 0.05 -0.04 2.97 3.10 1ryvA7 CYS 31 HB3 -0.06 -0.08 -0.18 -0.04 2.97 2.60 1ryvA7 LYS 32 H -0.36 0.70 0.36 -0.55 8.42 8.57 1ryvA7 LYS 32 HA -0.16 0.10 0.73 -0.75 4.32 4.23 1ryvA7 LYS 32 HB2 -0.23 -0.00 -0.02 -0.04 1.87 1.58 1ryvA7 LYS 32 HB3 -1.93 0.05 -0.31 -0.04 1.79 -0.44 1ryvA7 LYS 32 HG2 -0.41 0.18 0.03 -0.04 1.46 1.22 1ryvA7 LYS 32 HG3 -0.16 -0.05 -0.20 -0.04 1.46 1.01 1ryvA7 LYS 32 HD2 0.13 0.01 -0.11 -0.04 1.69 1.68 1ryvA7 LYS 32 HD3 0.23 -0.03 -0.10 -0.04 1.68 1.74 1ryvA7 LYS 32 HE2 -0.00 0.01 -0.17 -0.04 2.99 2.79 1ryvA7 LYS 32 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 1ryvA7 TYR 33 H -0.08 0.17 0.11 -0.55 8.29 7.93 1ryvA7 TYR 33 HA -0.13 0.22 0.98 -0.75 4.56 4.88 1ryvA7 TYR 33 HB2 -0.26 -0.06 -0.02 -0.04 3.06 2.68 1ryvA7 TYR 33 HB3 -0.31 -0.07 0.19 -0.04 2.98 2.75 1ryvA7 TYR 33 HD2 -0.13 0.05 0.05 -0.04 7.15 7.08 1ryvA7 TYR 33 HE2 -0.07 -0.07 0.00 -0.04 6.85 6.68 1ryvA7 GLU 34 H -0.21 0.18 0.13 -0.55 8.60 8.15 1ryvA7 GLU 34 HA -0.18 0.05 0.51 -0.75 4.29 3.92 1ryvA7 GLU 34 HB2 -0.11 -0.02 0.08 -0.04 2.09 2.01 1ryvA7 GLU 34 HB3 -0.10 -0.04 0.05 -0.04 1.99 1.86 1ryvA7 GLU 34 HG2 -0.20 -0.02 0.08 -0.04 2.34 2.16 1ryvA7 GLU 34 HG3 -0.15 0.20 -0.23 -0.04 2.34 2.11 1ryvA7 ILE 35 H -0.16 0.05 0.07 -0.55 8.25 7.66 1ryvA7 ILE 35 HA -0.28 0.17 0.31 -0.75 4.18 3.63 1ryvA7 ILE 35 HB -0.08 0.03 0.07 -0.04 1.89 1.87 1ryvA7 ILE 35 HG12 -0.06 0.01 0.06 -0.04 1.49 1.46 1ryvA7 ILE 35 HG13 -0.09 -0.06 0.09 -0.04 1.21 1.11 1ryvA7 ILE 35 HG23 -0.09 0.01 0.02 -0.04 0.93 0.83 1ryvA7 ILE 35 HD13 -0.05 0.01 0.02 -0.04 0.88 0.83