============================================================================= 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 0.078 -3.557 7.327 -99.200 -91.000 HIS 28 0.900 -10.394 1.468 6.564 -99.200 -91.000 TRP 30 1.040 -5.221 0.327 4.681 -99.200 -91.000 TRP6 30 1.020 -4.155 -0.956 6.398 -99.200 -91.000 TYR 33 0.840 1.589 -9.602 2.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryvA2 GLU 1 HA 0.00 -0.10 0.20 -0.75 4.29 3.64 1ryvA2 GLU 1 HB2 0.00 -0.00 0.01 -0.04 2.09 2.06 1ryvA2 GLU 1 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1ryvA2 GLU 1 HG2 0.00 -0.02 0.00 -0.04 2.34 2.29 1ryvA2 GLU 1 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 1ryvA2 CYS 2 H 0.00 0.15 0.12 -0.55 8.50 8.23 1ryvA2 CYS 2 HA -0.00 0.21 0.48 -0.75 4.58 4.51 1ryvA2 CYS 2 HB2 -0.01 0.00 -0.37 -0.04 2.97 2.55 1ryvA2 CYS 2 HB3 -0.01 0.22 -0.21 -0.04 2.97 2.94 1ryvA2 LEU 3 H -0.01 0.37 0.10 -0.55 8.37 8.29 1ryvA2 LEU 3 HA 0.01 0.11 0.72 -0.75 4.35 4.43 1ryvA2 LEU 3 HB2 -0.02 -0.13 0.15 -0.04 1.64 1.60 1ryvA2 LEU 3 HB3 0.00 0.06 -0.02 -0.04 1.64 1.64 1ryvA2 LEU 3 HG -0.00 0.00 -0.09 -0.04 1.64 1.51 1ryvA2 LEU 3 HD13 -0.00 0.03 -0.10 -0.04 0.93 0.82 1ryvA2 LEU 3 HD23 0.01 0.01 -0.07 -0.04 0.89 0.81 1ryvA2 GLY 4 H 0.03 0.18 0.12 -0.55 8.43 8.21 1ryvA2 GLY 4 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 1ryvA2 GLY 4 HA3 0.06 0.07 0.33 -0.51 4.01 3.96 1ryvA2 PHE 5 H 0.21 0.07 0.11 -0.55 8.34 8.17 1ryvA2 PHE 5 HA -0.04 0.09 0.44 -0.75 4.62 4.35 1ryvA2 PHE 5 HB2 -0.00 -0.04 0.12 -0.04 3.15 3.19 1ryvA2 PHE 5 HB3 0.07 0.03 0.04 -0.04 3.06 3.16 1ryvA2 PHE 5 HD2 0.08 -0.01 -0.11 -0.04 7.28 7.20 1ryvA2 PHE 5 HE2 0.20 -0.04 0.02 -0.04 7.38 7.51 1ryvA2 PHE 5 HZ 0.10 -0.02 0.10 -0.04 7.32 7.46 1ryvA2 GLY 6 H -0.30 0.33 0.26 -0.55 8.43 8.17 1ryvA2 GLY 6 HA2 0.55 -0.01 0.31 -0.51 4.01 4.36 1ryvA2 GLY 6 HA3 0.29 0.10 0.55 -0.51 4.01 4.44 1ryvA2 LYS 7 H 0.12 0.05 0.05 -0.55 8.42 8.09 1ryvA2 LYS 7 HA 0.09 0.17 0.87 -0.75 4.32 4.70 1ryvA2 LYS 7 HB2 0.03 0.20 -0.05 -0.04 1.87 2.01 1ryvA2 LYS 7 HB3 0.04 0.04 -0.07 -0.04 1.79 1.76 1ryvA2 LYS 7 HG2 0.08 0.16 -0.60 -0.04 1.46 1.06 1ryvA2 LYS 7 HG3 0.05 -0.14 -0.23 -0.04 1.46 1.10 1ryvA2 LYS 7 HD2 0.03 -0.05 0.01 -0.04 1.69 1.65 1ryvA2 LYS 7 HD3 0.04 0.03 0.04 -0.04 1.68 1.75 1ryvA2 LYS 7 HE2 0.05 0.07 -0.01 -0.04 2.99 3.06 1ryvA2 LYS 7 HE3 0.05 -0.06 -0.02 -0.04 2.99 2.91 1ryvA2 GLY 8 H 0.08 0.14 0.12 -0.55 8.43 8.22 1ryvA2 GLY 8 HA2 0.17 0.23 0.71 -0.51 4.01 4.61 1ryvA2 GLY 8 HA3 0.07 0.01 0.40 -0.51 4.01 3.98 1ryvA2 CYS 9 H 0.10 0.40 -0.11 -0.55 8.50 8.33 1ryvA2 CYS 9 HA 0.02 0.16 0.79 -0.75 4.58 4.80 1ryvA2 CYS 9 HB2 -0.02 0.05 -0.25 -0.04 2.97 2.72 1ryvA2 CYS 9 HB3 -0.02 -0.09 -0.24 -0.04 2.97 2.58 1ryvA2 ASN 10 H 0.01 0.17 0.07 -0.55 8.53 8.23 1ryvA2 ASN 10 HA 0.02 0.17 0.54 -0.75 4.76 4.73 1ryvA2 ASN 10 HB2 0.01 0.06 0.09 -0.04 2.88 2.99 1ryvA2 ASN 10 HB3 0.01 0.05 0.05 -0.04 2.79 2.86 1ryvA2 ASN 10 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 1ryvA2 ASN 10 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1ryvA2 PRO 11 HA 0.01 0.16 0.36 -0.51 4.44 4.45 1ryvA2 PRO 11 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1ryvA2 PRO 11 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 1ryvA2 PRO 11 HG2 0.02 -0.04 0.11 -0.04 2.03 2.08 1ryvA2 PRO 11 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 1ryvA2 PRO 11 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 1ryvA2 PRO 11 HD3 0.03 0.30 0.25 -0.04 3.65 4.19 1ryvA2 SER 12 H 0.01 0.11 -0.09 -0.55 8.46 7.94 1ryvA2 SER 12 HA 0.00 0.11 0.48 -0.75 4.49 4.34 1ryvA2 SER 12 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 1ryvA2 SER 12 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 1ryvA2 ASN 13 H 0.00 -0.04 -0.51 -0.55 8.53 7.45 1ryvA2 ASN 13 HA -0.00 0.22 0.78 -0.75 4.76 5.00 1ryvA2 ASN 13 HB2 0.00 -0.10 0.07 -0.04 2.88 2.81 1ryvA2 ASN 13 HB3 0.00 0.04 0.09 -0.04 2.79 2.88 1ryvA2 ASN 13 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1ryvA2 ASN 13 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.64 1ryvA2 ASP 14 H -0.00 0.21 -0.24 -0.55 8.40 7.81 1ryvA2 ASP 14 HA -0.01 0.04 0.43 -0.75 4.63 4.33 1ryvA2 ASP 14 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 1ryvA2 ASP 14 HB3 -0.02 -0.10 0.08 -0.04 2.70 2.62 1ryvA2 GLN 15 H -0.02 0.06 0.15 -0.55 8.47 8.12 1ryvA2 GLN 15 HA -0.01 0.18 0.65 -0.75 4.36 4.43 1ryvA2 GLN 15 HB2 -0.01 0.00 0.18 -0.04 2.15 2.28 1ryvA2 GLN 15 HB3 -0.01 0.09 -0.24 -0.04 2.02 1.83 1ryvA2 GLN 15 HG2 -0.01 0.21 0.04 -0.04 2.40 2.60 1ryvA2 GLN 15 HG3 -0.01 -0.07 -0.05 -0.04 2.39 2.22 1ryvA2 GLN 15 HE21 -0.00 -0.09 0.02 -0.04 6.97 6.86 1ryvA2 GLN 15 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1ryvA2 CYS 16 H -0.03 0.06 -0.00 -0.55 8.50 7.98 1ryvA2 CYS 16 HA -0.04 0.06 0.49 -0.75 4.58 4.34 1ryvA2 CYS 16 HB2 -0.06 0.19 -0.11 -0.04 2.97 2.95 1ryvA2 CYS 16 HB3 -0.08 -0.01 -0.01 -0.04 2.97 2.82 1ryvA2 CYS 17 H -0.03 0.52 0.19 -0.55 8.50 8.63 1ryvA2 CYS 17 HA -0.02 0.13 0.41 -0.75 4.58 4.35 1ryvA2 CYS 17 HB2 -0.00 0.07 0.04 -0.04 2.97 3.03 1ryvA2 CYS 17 HB3 -0.01 -0.16 -0.06 -0.04 2.97 2.70 1ryvA2 LYS 18 H -0.02 0.25 0.10 -0.55 8.42 8.19 1ryvA2 LYS 18 HA -0.04 0.08 0.56 -0.75 4.32 4.17 1ryvA2 LYS 18 HB2 -0.02 0.10 0.08 -0.04 1.87 1.99 1ryvA2 LYS 18 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1ryvA2 LYS 18 HG2 -0.02 -0.01 0.12 -0.04 1.46 1.50 1ryvA2 LYS 18 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.47 1ryvA2 LYS 18 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 1ryvA2 LYS 18 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1ryvA2 LYS 18 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1ryvA2 LYS 18 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1ryvA2 SER 19 H -0.04 0.04 -0.53 -0.55 8.46 7.39 1ryvA2 SER 19 HA -0.04 0.11 0.36 -0.75 4.49 4.17 1ryvA2 SER 19 HB2 -0.04 0.06 -0.02 -0.04 3.95 3.91 1ryvA2 SER 19 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 1ryvA2 SER 20 H -0.11 0.07 -0.32 -0.55 8.46 7.56 1ryvA2 SER 20 HA -0.24 0.24 0.70 -0.75 4.49 4.44 1ryvA2 SER 20 HB2 -0.20 -0.03 -0.22 -0.04 3.95 3.47 1ryvA2 SER 20 HB3 -0.29 -0.03 -0.09 -0.04 3.93 3.48 1ryvA2 ASN 21 H -0.10 0.17 -0.40 -0.55 8.53 7.65 1ryvA2 ASN 21 HA -0.03 0.03 0.29 -0.75 4.76 4.30 1ryvA2 ASN 21 HB2 -0.03 -0.04 -0.36 -0.04 2.88 2.41 1ryvA2 ASN 21 HB3 0.14 0.07 0.19 -0.04 2.79 3.15 1ryvA2 ASN 21 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1ryvA2 ASN 21 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1ryvA2 LEU 22 H -0.05 0.23 -0.03 -0.55 8.37 7.98 1ryvA2 LEU 22 HA 0.04 0.25 0.61 -0.75 4.35 4.50 1ryvA2 LEU 22 HB2 -0.06 0.06 0.03 -0.04 1.64 1.63 1ryvA2 LEU 22 HB3 -0.14 -0.08 -0.06 -0.04 1.64 1.31 1ryvA2 LEU 22 HG -0.05 -0.13 -0.33 -0.04 1.64 1.09 1ryvA2 LEU 22 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.80 1ryvA2 LEU 22 HD23 0.16 0.03 -0.36 -0.04 0.89 0.68 1ryvA2 VAL 23 H -0.11 0.62 0.42 -0.55 8.24 8.62 1ryvA2 VAL 23 HA -0.06 0.16 0.87 -0.75 4.13 4.34 1ryvA2 VAL 23 HB -0.05 0.01 0.00 -0.04 2.12 2.05 1ryvA2 VAL 23 HG13 0.00 0.06 -0.19 -0.04 0.97 0.80 1ryvA2 VAL 23 HG23 -0.08 -0.02 0.03 -0.04 0.95 0.84 1ryvA2 CYS 24 H -0.07 0.17 0.10 -0.55 8.50 8.15 1ryvA2 CYS 24 HA -0.16 0.31 0.59 -0.75 4.58 4.56 1ryvA2 CYS 24 HB2 -0.02 0.05 -0.01 -0.04 2.97 2.95 1ryvA2 CYS 24 HB3 -0.01 0.07 -0.36 -0.04 2.97 2.62 1ryvA2 SER 25 H -0.16 0.50 0.31 -0.55 8.46 8.57 1ryvA2 SER 25 HA 0.02 0.10 0.38 -0.75 4.49 4.24 1ryvA2 SER 25 HB2 0.04 0.17 0.13 -0.04 3.95 4.24 1ryvA2 SER 25 HB3 0.41 -0.20 0.06 -0.04 3.93 4.17 1ryvA2 ARG 26 H 0.08 0.07 0.21 -0.55 8.46 8.27 1ryvA2 ARG 26 HA 0.06 0.27 0.81 -0.75 4.34 4.73 1ryvA2 ARG 26 HB2 0.04 0.06 0.08 -0.04 1.90 2.03 1ryvA2 ARG 26 HB3 0.03 0.06 0.05 -0.04 1.80 1.90 1ryvA2 ARG 26 HG2 0.05 -0.25 0.18 -0.04 1.67 1.62 1ryvA2 ARG 26 HG3 0.04 0.06 -0.12 -0.04 1.67 1.61 1ryvA2 ARG 26 HD2 0.02 0.04 0.03 -0.04 3.22 3.27 1ryvA2 ARG 26 HD3 0.02 -0.00 0.03 -0.04 3.22 3.23 1ryvA2 ALA 27 H 0.11 -0.06 0.13 -0.55 8.40 8.03 1ryvA2 ALA 27 HA 0.09 0.18 0.52 -0.75 4.34 4.38 1ryvA2 ALA 27 HB3 0.09 -0.00 0.10 -0.04 1.41 1.55 1ryvA2 HIS 28 H 0.29 -0.08 -0.07 -0.55 8.41 8.00 1ryvA2 HIS 28 HA -0.03 0.25 0.65 -0.75 4.63 4.75 1ryvA2 HIS 28 HB2 0.03 -0.11 -0.00 -0.04 3.26 3.14 1ryvA2 HIS 28 HB3 -0.44 0.04 -0.10 -0.04 3.20 2.66 1ryvA2 HIS 28 HD2 -0.04 -0.00 -0.47 -0.04 6.97 6.41 1ryvA2 HIS 28 HE1 -0.20 0.01 -0.03 -0.04 7.75 7.48 1ryvA2 ARG 29 H 0.25 -0.17 -0.60 -0.55 8.46 7.39 1ryvA2 ARG 29 HA 0.14 0.40 0.25 -0.75 4.34 4.37 1ryvA2 ARG 29 HB2 0.08 0.11 -0.49 -0.04 1.90 1.56 1ryvA2 ARG 29 HB3 0.08 0.04 0.18 -0.04 1.80 2.06 1ryvA2 ARG 29 HG2 0.05 -0.04 0.05 -0.04 1.67 1.69 1ryvA2 ARG 29 HG3 0.08 0.01 -0.08 -0.04 1.67 1.64 1ryvA2 ARG 29 HD2 0.05 0.17 -0.12 -0.04 3.22 3.28 1ryvA2 ARG 29 HD3 0.04 -0.01 -0.21 -0.04 3.22 2.99 1ryvA2 TRP 30 H 0.37 -0.01 0.04 -0.55 7.97 7.83 1ryvA2 TRP 30 HA -0.04 0.15 0.81 -0.75 4.62 4.78 1ryvA2 TRP 30 HB2 -0.07 -0.05 -0.22 -0.04 3.23 2.85 1ryvA2 TRP 30 HB3 -0.01 0.20 -0.53 -0.04 3.23 2.85 1ryvA2 TRP 30 HD1 0.04 -0.22 -0.23 -0.04 7.22 6.77 1ryvA2 TRP 30 HE1 -0.06 -0.06 -0.08 -0.04 10.20 9.96 1ryvA2 TRP 30 HE3 -0.21 -0.15 0.02 -0.04 7.59 7.22 1ryvA2 TRP 30 HZ2 -0.04 -0.02 -0.04 -0.04 7.44 7.31 1ryvA2 TRP 30 HZ3 -0.32 -0.03 0.07 -0.04 7.13 6.80 1ryvA2 TRP 30 HH2 0.11 0.00 0.03 -0.04 7.19 7.29 1ryvA2 CYS 31 H -0.09 0.43 0.22 -0.55 8.50 8.51 1ryvA2 CYS 31 HA -0.42 0.19 0.50 -0.75 4.58 4.09 1ryvA2 CYS 31 HB2 -0.25 -0.06 0.25 -0.04 2.97 2.86 1ryvA2 CYS 31 HB3 -0.28 -0.05 -0.05 -0.04 2.97 2.55 1ryvA2 LYS 32 H -0.61 0.60 0.45 -0.55 8.42 8.30 1ryvA2 LYS 32 HA -1.35 0.11 0.80 -0.75 4.32 3.13 1ryvA2 LYS 32 HB2 -0.42 0.01 0.05 -0.04 1.87 1.47 1ryvA2 LYS 32 HB3 -2.24 -0.01 -0.26 -0.04 1.79 -0.75 1ryvA2 LYS 32 HG2 -0.41 -0.11 -0.03 -0.04 1.46 0.87 1ryvA2 LYS 32 HG3 -0.43 0.14 0.15 -0.04 1.46 1.28 1ryvA2 LYS 32 HD2 -0.11 -0.03 -0.42 -0.04 1.69 1.09 1ryvA2 LYS 32 HD3 -0.06 0.04 -0.23 -0.04 1.68 1.40 1ryvA2 LYS 32 HE2 -0.06 -0.04 -0.09 -0.04 2.99 2.75 1ryvA2 LYS 32 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.84 1ryvA2 TYR 33 H 0.28 0.18 0.15 -0.55 8.29 8.35 1ryvA2 TYR 33 HA -0.02 0.25 1.01 -0.75 4.56 5.05 1ryvA2 TYR 33 HB2 0.15 -0.04 -0.13 -0.04 3.06 3.01 1ryvA2 TYR 33 HB3 0.12 -0.05 0.13 -0.04 2.98 3.13 1ryvA2 TYR 33 HD2 -0.01 0.03 0.08 -0.04 7.15 7.22 1ryvA2 TYR 33 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75 1ryvA2 GLU 34 H -0.20 0.29 0.16 -0.55 8.60 8.31 1ryvA2 GLU 34 HA -0.20 0.15 0.87 -0.75 4.29 4.36 1ryvA2 GLU 34 HB2 -0.08 -0.02 0.02 -0.04 2.09 1.97 1ryvA2 GLU 34 HB3 -0.08 0.02 -0.04 -0.04 1.99 1.85 1ryvA2 GLU 34 HG2 -0.01 -0.02 -0.51 -0.04 2.34 1.76 1ryvA2 GLU 34 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.15 1ryvA2 ILE 35 H -0.20 0.25 0.05 -0.55 8.25 7.80 1ryvA2 ILE 35 HA -0.14 0.22 0.57 -0.75 4.18 4.07 1ryvA2 ILE 35 HB -0.41 0.08 -0.31 -0.04 1.89 1.20 1ryvA2 ILE 35 HG12 -0.06 -0.02 0.03 -0.04 1.49 1.40 1ryvA2 ILE 35 HG13 -0.07 0.02 0.07 -0.04 1.21 1.19 1ryvA2 ILE 35 HG23 -0.15 -0.00 -0.01 -0.04 0.93 0.73 1ryvA2 ILE 35 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82