============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 21 0.840 -5.897 -2.668 -5.323 -99.200 -91.000 TYR 36 0.840 0.716 -5.804 5.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2axkA4 ILE 2 H -0.20 0.52 0.20 -0.55 8.25 8.22 2axkA4 ILE 2 HA -0.23 -0.03 0.20 -0.75 4.18 3.37 2axkA4 ILE 2 HB -0.28 -0.08 0.15 -0.04 1.89 1.64 2axkA4 ILE 2 HG12 -0.40 0.03 0.02 -0.04 1.49 1.11 2axkA4 ILE 2 HG13 -0.21 0.06 0.03 -0.04 1.21 1.05 2axkA4 ILE 2 HG23 -0.66 -0.02 -0.09 -0.04 0.93 0.12 2axkA4 ILE 2 HD13 -0.46 -0.01 -0.02 -0.04 0.88 0.35 2axkA4 ASP 3 H -0.14 0.22 0.09 -0.55 8.40 8.03 2axkA4 ASP 3 HA -0.15 0.01 1.07 -0.75 4.63 4.81 2axkA4 ASP 3 HB2 -0.11 0.03 0.11 -0.04 2.71 2.69 2axkA4 ASP 3 HB3 -0.08 0.06 0.20 -0.04 2.70 2.85 2axkA4 THR 4 H -0.08 0.30 0.26 -0.55 8.28 8.22 2axkA4 THR 4 HA -0.01 0.14 0.34 -0.75 4.39 4.11 2axkA4 THR 4 HB 0.03 0.04 -0.00 -0.04 4.32 4.34 2axkA4 THR 4 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 2axkA4 ASN 5 H -0.03 0.03 -0.13 -0.55 8.53 7.86 2axkA4 ASN 5 HA -0.01 -0.03 0.20 -0.75 4.76 4.17 2axkA4 ASN 5 HB2 -0.01 0.01 -0.18 -0.04 2.88 2.66 2axkA4 ASN 5 HB3 -0.00 0.23 0.29 -0.04 2.79 3.27 2axkA4 ASN 5 HD21 -0.00 0.05 0.06 -0.04 7.03 7.09 2axkA4 ASN 5 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 2axkA4 VAL 6 H -0.01 0.05 -0.02 -0.55 8.24 7.71 2axkA4 VAL 6 HA 0.00 0.23 0.79 -0.75 4.13 4.39 2axkA4 VAL 6 HB 0.01 -0.11 -0.00 -0.04 2.12 1.97 2axkA4 VAL 6 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 2axkA4 VAL 6 HG23 0.02 0.09 -0.24 -0.04 0.95 0.77 2axkA4 LYS 7 H 0.00 0.21 0.14 -0.55 8.42 8.22 2axkA4 LYS 7 HA 0.00 0.10 0.45 -0.75 4.32 4.12 2axkA4 LYS 7 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2axkA4 LYS 7 HB3 0.00 0.08 0.06 -0.04 1.79 1.89 2axkA4 LYS 7 HG2 0.00 -0.01 0.10 -0.04 1.46 1.51 2axkA4 LYS 7 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2axkA4 LYS 7 HD2 0.00 0.09 0.05 -0.04 1.69 1.80 2axkA4 LYS 7 HD3 0.00 -0.09 -0.08 -0.04 1.68 1.47 2axkA4 LYS 7 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2axkA4 LYS 7 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2axkA4 CYS 8 H 0.01 0.39 0.19 -0.55 8.50 8.54 2axkA4 CYS 8 HA 0.01 0.14 0.82 -0.75 4.58 4.80 2axkA4 CYS 8 HB2 0.01 -0.36 0.01 -0.04 2.97 2.60 2axkA4 CYS 8 HB3 0.01 0.05 -0.19 -0.04 2.97 2.81 2axkA4 SER 9 H 0.01 0.14 0.09 -0.55 8.46 8.16 2axkA4 SER 9 HA 0.01 0.28 0.74 -0.75 4.49 4.76 2axkA4 SER 9 HB2 0.01 -0.06 0.04 -0.04 3.95 3.89 2axkA4 SER 9 HB3 0.01 0.09 0.15 -0.04 3.93 4.14 2axkA4 GLY 10 H 0.01 -0.10 -0.45 -0.55 8.43 7.34 2axkA4 GLY 10 HA2 0.01 0.14 0.26 -0.51 4.01 3.91 2axkA4 GLY 10 HA3 0.01 0.35 0.98 -0.51 4.01 4.84 2axkA4 SER 11 H 0.02 -0.05 0.06 -0.55 8.46 7.93 2axkA4 SER 11 HA 0.02 -0.04 0.33 -0.75 4.49 4.05 2axkA4 SER 11 HB2 0.02 0.37 0.04 -0.04 3.95 4.33 2axkA4 SER 11 HB3 0.03 0.16 0.14 -0.04 3.93 4.22 2axkA4 SER 12 H 0.01 0.76 -0.52 -0.55 8.46 8.17 2axkA4 SER 12 HA 0.02 0.10 0.35 -0.75 4.49 4.20 2axkA4 SER 12 HB2 0.01 0.11 0.07 -0.04 3.95 4.11 2axkA4 SER 12 HB3 0.01 0.01 -0.10 -0.04 3.93 3.82 2axkA4 LYS 13 H 0.01 -0.07 -0.67 -0.55 8.42 7.14 2axkA4 LYS 13 HA 0.01 0.19 0.37 -0.75 4.32 4.13 2axkA4 LYS 13 HB2 0.01 -0.09 0.05 -0.04 1.87 1.80 2axkA4 LYS 13 HB3 0.01 -0.15 0.01 -0.04 1.79 1.63 2axkA4 LYS 13 HG2 0.01 0.26 0.11 -0.04 1.46 1.80 2axkA4 LYS 13 HG3 0.01 0.04 -0.20 -0.04 1.46 1.27 2axkA4 LYS 13 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 2axkA4 LYS 13 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 2axkA4 LYS 13 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2axkA4 LYS 13 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 2axkA4 CYS 14 H 0.02 0.23 -0.35 -0.55 8.50 7.85 2axkA4 CYS 14 HA 0.03 0.18 0.60 -0.75 4.58 4.63 2axkA4 CYS 14 HB2 0.02 0.01 -0.22 -0.04 2.97 2.74 2axkA4 CYS 14 HB3 0.01 0.04 -0.11 -0.04 2.97 2.88 2axkA4 VAL 15 H 0.03 0.62 0.08 -0.55 8.24 8.43 2axkA4 VAL 15 HA 0.03 -0.05 0.15 -0.75 4.13 3.51 2axkA4 VAL 15 HB 0.03 0.23 0.15 -0.04 2.12 2.48 2axkA4 VAL 15 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 2axkA4 VAL 15 HG23 0.03 -0.00 0.07 -0.04 0.95 1.00 2axkA4 LYS 16 H 0.02 0.03 -0.95 -0.55 8.42 6.96 2axkA4 LYS 16 HA 0.02 0.23 0.89 -0.75 4.32 4.70 2axkA4 LYS 16 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 2axkA4 LYS 16 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 2axkA4 LYS 16 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.21 2axkA4 LYS 16 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 2axkA4 LYS 16 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 2axkA4 LYS 16 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2axkA4 LYS 16 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 2axkA4 LYS 16 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2axkA4 ILE 17 H 0.02 0.18 -0.05 -0.55 8.25 7.85 2axkA4 ILE 17 HA 0.01 0.15 0.41 -0.75 4.18 3.99 2axkA4 ILE 17 HB 0.01 0.05 0.11 -0.04 1.89 2.01 2axkA4 ILE 17 HG12 -0.00 0.03 0.01 -0.04 1.49 1.48 2axkA4 ILE 17 HG13 -0.01 -0.03 -0.06 -0.04 1.21 1.07 2axkA4 ILE 17 HG23 0.03 0.03 0.07 -0.04 0.93 1.02 2axkA4 ILE 17 HD13 -0.01 -0.01 0.06 -0.04 0.88 0.88 2axkA4 CYS 18 H 0.05 0.72 0.11 -0.55 8.50 8.83 2axkA4 CYS 18 HA 0.18 0.06 0.35 -0.75 4.58 4.42 2axkA4 CYS 18 HB2 0.07 -0.02 0.04 -0.04 2.97 3.01 2axkA4 CYS 18 HB3 0.07 0.01 -0.20 -0.04 2.97 2.81 2axkA4 ILE 19 H 0.05 0.17 -0.75 -0.55 8.25 7.17 2axkA4 ILE 19 HA 0.06 0.06 0.36 -0.75 4.18 3.90 2axkA4 ILE 19 HB 0.03 0.16 -0.06 -0.04 1.89 1.98 2axkA4 ILE 19 HG12 0.03 0.03 0.04 -0.04 1.49 1.55 2axkA4 ILE 19 HG13 0.04 0.49 0.08 -0.04 1.21 1.77 2axkA4 ILE 19 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 2axkA4 ILE 19 HD13 0.04 -0.08 -0.34 -0.04 0.88 0.47 2axkA4 ASP 20 H 0.01 0.12 -0.30 -0.55 8.40 7.68 2axkA4 ASP 20 HA -0.01 0.10 0.44 -0.75 4.63 4.40 2axkA4 ASP 20 HB2 -0.01 0.00 0.09 -0.04 2.71 2.76 2axkA4 ASP 20 HB3 -0.02 0.03 0.17 -0.04 2.70 2.84 2axkA4 ARG 21 H -0.04 0.39 -0.18 -0.55 8.46 8.08 2axkA4 ARG 21 HA -0.20 0.06 0.41 -0.75 4.34 3.85 2axkA4 ARG 21 HB2 -0.23 -0.07 0.11 -0.04 1.90 1.68 2axkA4 ARG 21 HB3 -0.83 -0.04 -0.03 -0.04 1.80 0.86 2axkA4 ARG 21 HG2 -0.17 -0.01 -0.01 -0.04 1.67 1.44 2axkA4 ARG 21 HG3 -0.08 0.13 0.01 -0.04 1.67 1.68 2axkA4 ARG 21 HD2 0.02 -0.09 -0.16 -0.04 3.22 2.95 2axkA4 ARG 21 HD3 -0.12 -0.01 -0.05 -0.04 3.22 3.00 2axkA4 TYR 22 H 0.06 0.37 -0.20 -0.55 8.29 7.97 2axkA4 TYR 22 HA -0.00 0.21 0.73 -0.75 4.56 4.74 2axkA4 TYR 22 HB2 -0.01 -0.08 0.23 -0.04 3.06 3.17 2axkA4 TYR 22 HB3 -0.01 0.01 0.12 -0.04 2.98 3.07 2axkA4 TYR 22 HD2 -0.01 0.07 0.03 -0.04 7.15 7.19 2axkA4 TYR 22 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 2axkA4 ASN 23 H 0.20 -0.04 0.17 -0.55 8.53 8.31 2axkA4 ASN 23 HA 0.06 0.25 0.69 -0.75 4.76 5.00 2axkA4 ASN 23 HB2 0.04 -0.00 0.14 -0.04 2.88 3.01 2axkA4 ASN 23 HB3 0.06 0.12 -0.28 -0.04 2.79 2.65 2axkA4 ASN 23 HD21 0.03 0.03 -0.01 -0.04 7.03 7.03 2axkA4 ASN 23 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 2axkA4 THR 24 H 0.09 0.11 0.09 -0.55 8.28 8.02 2axkA4 THR 24 HA 0.03 0.19 0.60 -0.75 4.39 4.46 2axkA4 THR 24 HB -0.01 0.05 -0.10 -0.04 4.32 4.23 2axkA4 THR 24 HG23 0.05 0.03 -0.29 -0.04 1.22 0.97 2axkA4 ARG 25 H 0.04 0.02 0.13 -0.55 8.46 8.09 2axkA4 ARG 25 HA 0.03 0.20 0.49 -0.75 4.34 4.31 2axkA4 ARG 25 HB2 0.02 0.02 0.16 -0.04 1.90 2.06 2axkA4 ARG 25 HB3 0.03 0.12 -0.07 -0.04 1.80 1.83 2axkA4 ARG 25 HG2 0.03 0.01 -0.19 -0.04 1.67 1.47 2axkA4 ARG 25 HG3 0.02 0.02 -0.03 -0.04 1.67 1.64 2axkA4 ARG 25 HD2 0.03 -0.19 -0.00 -0.04 3.22 3.02 2axkA4 ARG 25 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2axkA4 GLY 26 H 0.05 -0.09 0.00 -0.55 8.43 7.85 2axkA4 GLY 26 HA2 0.06 0.29 0.94 -0.51 4.01 4.79 2axkA4 GLY 26 HA3 0.09 0.14 0.41 -0.51 4.01 4.14 2axkA4 ALA 27 H 0.06 0.30 -0.17 -0.55 8.40 8.04 2axkA4 ALA 27 HA 0.07 0.29 1.06 -0.75 4.34 5.01 2axkA4 ALA 27 HB3 0.02 -0.03 -0.25 -0.04 1.41 1.12 2axkA4 LYS 28 H 0.11 0.64 0.32 -0.55 8.42 8.94 2axkA4 LYS 28 HA 0.06 0.12 0.94 -0.75 4.32 4.69 2axkA4 LYS 28 HB2 0.10 0.07 -0.25 -0.04 1.87 1.75 2axkA4 LYS 28 HB3 0.22 0.03 -0.02 -0.04 1.79 1.98 2axkA4 LYS 28 HG2 0.06 0.08 -0.27 -0.04 1.46 1.30 2axkA4 LYS 28 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 2axkA4 LYS 28 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2axkA4 LYS 28 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.55 2axkA4 LYS 28 HE2 0.02 0.09 -0.01 -0.04 2.99 3.04 2axkA4 LYS 28 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2axkA4 CYS 29 H 0.04 0.18 0.15 -0.55 8.50 8.32 2axkA4 CYS 29 HA 0.03 0.15 0.72 -0.75 4.58 4.72 2axkA4 CYS 29 HB2 0.02 -0.33 0.11 -0.04 2.97 2.73 2axkA4 CYS 29 HB3 0.02 0.11 0.16 -0.04 2.97 3.22 2axkA4 ILE 30 H 0.04 0.43 0.33 -0.55 8.25 8.50 2axkA4 ILE 30 HA 0.04 0.26 0.92 -0.75 4.18 4.65 2axkA4 ILE 30 HB 0.12 0.02 -0.20 -0.04 1.89 1.79 2axkA4 ILE 30 HG12 0.14 0.02 -0.06 -0.04 1.49 1.55 2axkA4 ILE 30 HG13 0.06 0.01 -0.30 -0.04 1.21 0.94 2axkA4 ILE 30 HG23 0.13 0.03 0.12 -0.04 0.93 1.17 2axkA4 ILE 30 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 2axkA4 ASN 31 H 0.03 0.20 0.23 -0.55 8.53 8.44 2axkA4 ASN 31 HA 0.02 0.30 0.79 -0.75 4.76 5.13 2axkA4 ASN 31 HB2 0.01 -0.06 0.10 -0.04 2.88 2.88 2axkA4 ASN 31 HB3 0.01 0.08 0.19 -0.04 2.79 3.02 2axkA4 ASN 31 HD21 0.04 0.03 -0.05 -0.04 7.03 7.00 2axkA4 ASN 31 HD22 0.02 0.05 -0.00 -0.04 7.74 7.76 2axkA4 GLY 32 H 0.02 0.22 -0.44 -0.55 8.43 7.67 2axkA4 GLY 32 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 2axkA4 GLY 32 HA3 0.01 0.21 0.67 -0.51 4.01 4.39 2axkA4 ARG 33 H 0.01 -0.06 -0.55 -0.55 8.46 7.31 2axkA4 ARG 33 HA 0.01 -0.01 0.71 -0.75 4.34 4.29 2axkA4 ARG 33 HB2 -0.00 0.12 -0.28 -0.04 1.90 1.69 2axkA4 ARG 33 HB3 0.00 0.12 -0.40 -0.04 1.80 1.48 2axkA4 ARG 33 HG2 -0.00 0.06 -0.22 -0.04 1.67 1.47 2axkA4 ARG 33 HG3 -0.01 -0.02 -0.42 -0.04 1.67 1.17 2axkA4 ARG 33 HD2 -0.01 -0.25 -0.13 -0.04 3.22 2.78 2axkA4 ARG 33 HD3 -0.01 0.13 -0.18 -0.04 3.22 3.12 2axkA4 CYS 34 H -0.00 0.92 0.23 -0.55 8.50 9.10 2axkA4 CYS 34 HA 0.01 0.25 0.85 -0.75 4.58 4.93 2axkA4 CYS 34 HB2 0.00 0.17 0.05 -0.04 2.97 3.16 2axkA4 CYS 34 HB3 -0.00 0.01 -0.13 -0.04 2.97 2.80 2axkA4 THR 35 H -0.03 0.61 0.43 -0.55 8.28 8.75 2axkA4 THR 35 HA -0.18 0.11 1.10 -0.75 4.39 4.67 2axkA4 THR 35 HB -0.24 0.01 0.13 -0.04 4.32 4.18 2axkA4 THR 35 HG23 -0.51 0.02 -0.16 -0.04 1.22 0.53 2axkA4 CYS 36 H -0.27 0.87 0.29 -0.55 8.50 8.84 2axkA4 CYS 36 HA -0.11 0.08 0.86 -0.75 4.58 4.66 2axkA4 CYS 36 HB2 -0.19 0.06 0.17 -0.04 2.97 2.96 2axkA4 CYS 36 HB3 -0.07 -0.07 -0.13 -0.04 2.97 2.66 2axkA4 TYR 37 H 0.11 0.76 0.17 -0.55 8.29 8.78 2axkA4 TYR 37 HA -0.03 0.20 0.87 -0.75 4.56 4.84 2axkA4 TYR 37 HB2 -0.01 0.02 0.29 -0.04 3.06 3.32 2axkA4 TYR 37 HB3 -0.01 0.01 0.08 -0.04 2.98 3.02 2axkA4 TYR 37 HD2 -0.01 0.17 0.06 -0.04 7.15 7.33 2axkA4 TYR 37 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 2axkA4 PRO 38 HA 0.03 0.04 0.45 -0.51 4.44 4.45 2axkA4 PRO 38 HB2 -0.00 0.09 0.03 -0.04 2.28 2.35 2axkA4 PRO 38 HB3 0.00 0.06 -0.05 -0.04 2.02 1.99 2axkA4 PRO 38 HG2 -0.07 0.09 -0.00 -0.04 2.03 2.00 2axkA4 PRO 38 HG3 -0.06 -0.07 -0.15 -0.04 2.03 1.71 2axkA4 PRO 38 HD2 -0.02 0.14 0.13 -0.04 3.68 3.89 2axkA4 PRO 38 HD3 -0.09 0.43 -0.08 -0.04 3.65 3.87