============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 22 0.840 -9.680 5.455 -1.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sutA1 PRO 1 HA -0.00 -0.06 0.10 -0.51 4.44 3.96 1sutA1 PRO 1 HB2 -0.00 0.25 0.22 -0.04 2.28 2.71 1sutA1 PRO 1 HB3 -0.00 -0.08 0.10 -0.04 2.02 2.00 1sutA1 PRO 1 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 1sutA1 PRO 1 HG3 -0.00 -0.07 0.05 -0.04 2.03 1.97 1sutA1 PRO 1 HD2 -0.00 -0.02 0.08 -0.04 3.68 3.69 1sutA1 PRO 1 HD3 -0.00 -0.06 0.06 -0.04 3.65 3.60 1sutA1 GLN 2 H -0.00 0.56 0.08 -0.55 8.47 8.56 1sutA1 GLN 2 HA -0.00 0.10 0.75 -0.75 4.36 4.45 1sutA1 GLN 2 HB2 -0.00 -0.00 0.08 -0.04 2.15 2.18 1sutA1 GLN 2 HB3 -0.01 -0.01 0.26 -0.04 2.02 2.23 1sutA1 GLN 2 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1sutA1 GLN 2 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 1sutA1 GLN 2 HE21 -0.00 0.01 0.00 -0.04 6.97 6.93 1sutA1 GLN 2 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1sutA1 ASN 3 H -0.00 0.35 -0.24 -0.55 8.53 8.10 1sutA1 ASN 3 HA -0.00 -0.01 0.31 -0.75 4.76 4.30 1sutA1 ASN 3 HB2 -0.00 0.01 -0.16 -0.04 2.88 2.69 1sutA1 ASN 3 HB3 -0.00 0.04 0.13 -0.04 2.79 2.92 1sutA1 ASN 3 HD21 -0.00 -0.07 -0.10 -0.04 7.03 6.82 1sutA1 ASN 3 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 1sutA1 ALA 4 H -0.00 0.13 0.02 -0.55 8.40 8.00 1sutA1 ALA 4 HA -0.00 0.04 0.36 -0.75 4.34 3.98 1sutA1 ALA 4 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1sutA1 LYS 5 H -0.00 0.11 -0.01 -0.55 8.42 7.97 1sutA1 LYS 5 HA -0.00 0.02 0.35 -0.75 4.32 3.94 1sutA1 LYS 5 HB2 0.00 -0.01 -0.10 -0.04 1.87 1.72 1sutA1 LYS 5 HB3 0.00 0.09 0.14 -0.04 1.79 1.98 1sutA1 LYS 5 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 1sutA1 LYS 5 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.39 1sutA1 LYS 5 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1sutA1 LYS 5 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1sutA1 LYS 5 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 1sutA1 LYS 5 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1sutA1 LEU 6 H -0.00 0.43 0.04 -0.55 8.37 8.29 1sutA1 LEU 6 HA -0.00 0.09 0.61 -0.75 4.35 4.30 1sutA1 LEU 6 HB2 -0.00 0.10 0.17 -0.04 1.64 1.87 1sutA1 LEU 6 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.55 1sutA1 LEU 6 HG -0.00 -0.07 -0.22 -0.04 1.64 1.30 1sutA1 LEU 6 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.76 1sutA1 LEU 6 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 1sutA1 LYS 7 H -0.01 0.29 -0.16 -0.55 8.42 7.99 1sutA1 LYS 7 HA -0.01 0.14 0.79 -0.75 4.32 4.49 1sutA1 LYS 7 HB2 -0.01 -0.04 -0.13 -0.04 1.87 1.65 1sutA1 LYS 7 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1sutA1 LYS 7 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.38 1sutA1 LYS 7 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1sutA1 LYS 7 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 1sutA1 LYS 7 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1sutA1 LYS 7 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1sutA1 LYS 7 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1sutA1 ILE 8 H -0.01 0.63 0.05 -0.55 8.25 8.38 1sutA1 ILE 8 HA -0.01 0.06 0.47 -0.75 4.18 3.95 1sutA1 ILE 8 HB -0.01 0.01 0.28 -0.04 1.89 2.13 1sutA1 ILE 8 HG12 -0.01 -0.01 -0.00 -0.04 1.49 1.43 1sutA1 ILE 8 HG13 -0.01 -0.03 -0.20 -0.04 1.21 0.93 1sutA1 ILE 8 HG23 -0.01 -0.03 0.03 -0.04 0.93 0.89 1sutA1 ILE 8 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 1sutA1 LYS 9 H -0.00 0.45 0.17 -0.55 8.42 8.49 1sutA1 LYS 9 HA -0.00 -0.03 0.49 -0.75 4.32 4.03 1sutA1 LYS 9 HB2 -0.00 -0.01 -0.03 -0.04 1.87 1.78 1sutA1 LYS 9 HB3 -0.00 -0.12 0.40 -0.04 1.79 2.03 1sutA1 LYS 9 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 1sutA1 LYS 9 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1sutA1 LYS 9 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 1sutA1 LYS 9 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1sutA1 LYS 9 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1sutA1 LYS 9 HE3 0.00 -0.00 0.02 -0.04 2.99 2.96 1sutA1 ARG 10 H -0.00 0.39 0.25 -0.55 8.46 8.55 1sutA1 ARG 10 HA 0.00 -0.12 0.36 -0.75 4.34 3.82 1sutA1 ARG 10 HB2 0.00 0.05 -0.37 -0.04 1.90 1.54 1sutA1 ARG 10 HB3 0.01 0.00 -0.12 -0.04 1.80 1.65 1sutA1 ARG 10 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.53 1sutA1 ARG 10 HG3 0.00 -0.01 -0.05 -0.04 1.67 1.57 1sutA1 ARG 10 HD2 0.00 0.02 -0.03 -0.04 3.22 3.18 1sutA1 ARG 10 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1sutA1 PRO 11 HA -0.00 0.01 0.70 -0.51 4.44 4.63 1sutA1 PRO 11 HB2 0.01 -0.04 0.19 -0.04 2.28 2.39 1sutA1 PRO 11 HB3 0.00 -0.00 0.17 -0.04 2.02 2.15 1sutA1 PRO 11 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1sutA1 PRO 11 HG3 0.01 0.02 -0.01 -0.04 2.03 2.00 1sutA1 PRO 11 HD2 0.01 0.12 -0.04 -0.04 3.68 3.73 1sutA1 PRO 11 HD3 0.01 0.01 -0.04 -0.04 3.65 3.58 1sutA1 VAL 12 H -0.02 -0.03 0.04 -0.55 8.24 7.68 1sutA1 VAL 12 HA -0.02 0.24 0.15 -0.75 4.13 3.74 1sutA1 VAL 12 HB -0.06 -0.07 0.18 -0.04 2.12 2.12 1sutA1 VAL 12 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.84 1sutA1 VAL 12 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.91 1sutA1 LYS 13 H -0.02 0.59 0.40 -0.55 8.42 8.84 1sutA1 LYS 13 HA -0.01 0.03 0.54 -0.75 4.32 4.12 1sutA1 LYS 13 HB2 -0.03 -0.07 -0.17 -0.04 1.87 1.56 1sutA1 LYS 13 HB3 -0.04 0.01 0.26 -0.04 1.79 1.98 1sutA1 LYS 13 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1sutA1 LYS 13 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1sutA1 LYS 13 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1sutA1 LYS 13 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1sutA1 LYS 13 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1sutA1 LYS 13 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1sutA1 VAL 14 H -0.01 0.49 0.29 -0.55 8.24 8.46 1sutA1 VAL 14 HA 0.00 -0.08 0.42 -0.75 4.13 3.72 1sutA1 VAL 14 HB 0.00 0.03 0.17 -0.04 2.12 2.29 1sutA1 VAL 14 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.90 1sutA1 VAL 14 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.74 1sutA1 GLN 15 H 0.00 0.18 0.14 -0.55 8.47 8.25 1sutA1 GLN 15 HA 0.01 -0.09 0.27 -0.75 4.36 3.79 1sutA1 GLN 15 HB2 0.02 -0.07 0.36 -0.04 2.15 2.41 1sutA1 GLN 15 HB3 0.01 -0.12 0.18 -0.04 2.02 2.05 1sutA1 GLN 15 HG2 0.02 0.29 0.43 -0.04 2.40 3.11 1sutA1 GLN 15 HG3 0.02 -0.08 -0.18 -0.04 2.39 2.11 1sutA1 GLN 15 HE21 0.04 -2.50 0.38 -0.04 6.97 4.86 1sutA1 PRO 16 HA 0.02 0.02 0.59 -0.51 4.44 4.56 1sutA1 PRO 16 HB2 0.05 0.03 0.18 -0.04 2.28 2.50 1sutA1 PRO 16 HB3 0.03 -0.06 0.17 -0.04 2.02 2.11 1sutA1 PRO 16 HG2 0.03 0.07 -0.06 -0.04 2.03 2.02 1sutA1 PRO 16 HG3 0.02 -0.02 0.02 -0.04 2.03 2.01 1sutA1 PRO 16 HD2 0.02 0.01 0.13 -0.04 3.68 3.80 1sutA1 PRO 16 HD3 0.01 0.07 -0.16 -0.04 3.65 3.53 1sutA1 ILE 17 H 0.06 -0.03 0.05 -0.55 8.25 7.78 1sutA1 ILE 17 HA -0.05 0.27 -0.06 -0.75 4.18 3.58 1sutA1 ILE 17 HB -0.03 -0.09 0.19 -0.04 1.89 1.92 1sutA1 ILE 17 HG12 -0.05 -0.04 0.10 -0.04 1.49 1.47 1sutA1 ILE 17 HG13 0.01 -0.10 0.13 -0.04 1.21 1.21 1sutA1 ILE 17 HG23 -0.39 0.01 -0.02 -0.04 0.93 0.49 1sutA1 ILE 17 HD13 0.03 -0.00 0.07 -0.04 0.88 0.93 1sutA1 ALA 18 H -0.04 0.58 0.22 -0.55 8.40 8.61 1sutA1 ALA 18 HA -0.02 0.17 0.52 -0.75 4.34 4.26 1sutA1 ALA 18 HB3 -0.04 -0.04 0.08 -0.04 1.41 1.36 1sutA1 ARG 19 H 0.02 0.60 0.23 -0.55 8.46 8.75 1sutA1 ARG 19 HA 0.02 -0.13 0.29 -0.75 4.34 3.77 1sutA1 ARG 19 HB2 0.03 -0.10 0.11 -0.04 1.90 1.89 1sutA1 ARG 19 HB3 0.05 0.31 0.50 -0.04 1.80 2.62 1sutA1 ARG 19 HG2 0.02 -0.08 -0.01 -0.04 1.67 1.56 1sutA1 ARG 19 HG3 0.02 -0.04 0.08 -0.04 1.67 1.69 1sutA1 ARG 19 HD2 0.03 0.00 0.17 -0.04 3.22 3.38 1sutA1 ARG 19 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.10 1sutA1 ARG 20 H 0.02 0.72 0.21 -0.55 8.46 8.86 1sutA1 ARG 20 HA 0.02 -0.06 0.42 -0.75 4.34 3.97 1sutA1 ARG 20 HB2 0.02 -0.02 -0.08 -0.04 1.90 1.77 1sutA1 ARG 20 HB3 0.02 0.09 -0.03 -0.04 1.80 1.84 1sutA1 ARG 20 HG2 0.02 0.01 -0.01 -0.04 1.67 1.64 1sutA1 ARG 20 HG3 0.01 -0.05 0.03 -0.04 1.67 1.63 1sutA1 ARG 20 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1sutA1 ARG 20 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1sutA1 VAL 21 H 0.03 0.19 0.13 -0.55 8.24 8.04 1sutA1 VAL 21 HA 0.03 -0.00 0.32 -0.75 4.13 3.73 1sutA1 VAL 21 HB 0.01 0.03 0.18 -0.04 2.12 2.30 1sutA1 VAL 21 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1sutA1 VAL 21 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1sutA1 TYR 22 H 0.12 0.23 -0.08 -0.55 8.29 8.01 1sutA1 TYR 22 HA 0.00 0.09 0.28 -0.75 4.56 4.18 1sutA1 TYR 22 HB2 0.00 0.73 0.19 -0.04 3.06 3.94 1sutA1 TYR 22 HB3 0.00 -0.27 0.15 -0.04 2.98 2.82 1sutA1 TYR 22 HD2 0.00 -0.00 0.06 -0.04 7.15 7.16 1sutA1 TYR 22 HE2 0.00 -0.05 0.02 -0.04 6.85 6.78