============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 -1.933 11.482 7.036 -99.200 -91.000 TYR 8 0.840 3.316 5.810 2.780 -99.200 -91.000 TYR 9 0.840 5.522 1.250 5.578 -99.200 -91.000 TYR 14 0.840 1.026 1.724 -3.041 -99.200 -91.000 TYR 16 0.840 5.258 -5.167 0.711 -99.200 -91.000 TYR 21 0.840 -4.456 -2.778 -5.254 -99.200 -91.000 TYR 22 0.840 -2.148 -5.993 -11.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m25A20 GLY 1 HA2 -0.06 0.01 0.15 -0.51 4.01 3.59 1m25A20 GLY 1 HA3 -0.08 -0.10 0.21 -0.51 4.01 3.53 1m25A20 ASN 2 H -0.19 0.16 0.11 -0.55 8.53 8.06 1m25A20 ASN 2 HA -0.18 0.20 0.66 -0.75 4.76 4.69 1m25A20 ASN 2 HB2 -1.67 -0.17 0.12 -0.04 2.88 1.12 1m25A20 ASN 2 HB3 -0.62 0.03 0.13 -0.04 2.79 2.29 1m25A20 ASN 2 HD21 0.03 0.01 -0.01 -0.04 7.03 7.01 1m25A20 ASN 2 HD22 -0.01 -0.06 0.16 -0.04 7.74 7.79 1m25A20 ASP 3 H -0.09 0.34 0.16 -0.55 8.40 8.26 1m25A20 ASP 3 HA -0.04 0.08 0.41 -0.75 4.63 4.33 1m25A20 ASP 3 HB2 -0.00 0.05 0.17 -0.04 2.71 2.88 1m25A20 ASP 3 HB3 0.02 0.07 0.05 -0.04 2.70 2.80 1m25A20 TYR 4 H -0.28 0.01 -0.84 -0.55 8.29 6.63 1m25A20 TYR 4 HA 0.03 0.22 0.64 -0.75 4.56 4.71 1m25A20 TYR 4 HB2 0.02 0.10 0.03 -0.04 3.06 3.17 1m25A20 TYR 4 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 1m25A20 TYR 4 HD2 0.01 0.03 -0.23 -0.04 7.15 6.92 1m25A20 TYR 4 HE2 -0.01 0.06 -0.01 -0.04 6.85 6.84 1m25A20 GLU 5 H -0.60 0.19 0.04 -0.55 8.60 7.68 1m25A20 GLU 5 HA 0.29 0.20 0.60 -0.75 4.29 4.63 1m25A20 GLU 5 HB2 -0.49 -0.04 0.16 -0.04 2.09 1.69 1m25A20 GLU 5 HB3 -0.08 0.04 0.06 -0.04 1.99 1.97 1m25A20 GLU 5 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1m25A20 GLU 5 HG3 0.10 0.03 0.04 -0.04 2.34 2.47 1m25A20 ASP 6 H -0.11 0.79 0.20 -0.55 8.40 8.74 1m25A20 ASP 6 HA 0.06 0.12 0.38 -0.75 4.63 4.44 1m25A20 ASP 6 HB2 -0.07 0.12 -0.10 -0.04 2.71 2.62 1m25A20 ASP 6 HB3 -0.01 0.08 0.09 -0.04 2.70 2.83 1m25A20 ARG 7 H 0.04 0.40 -0.44 -0.55 8.46 7.91 1m25A20 ARG 7 HA -0.01 0.01 0.46 -0.75 4.34 4.05 1m25A20 ARG 7 HB2 0.06 0.13 0.28 -0.04 1.90 2.33 1m25A20 ARG 7 HB3 0.02 -0.03 0.08 -0.04 1.80 1.82 1m25A20 ARG 7 HG2 0.00 -0.11 0.05 -0.04 1.67 1.58 1m25A20 ARG 7 HG3 0.02 0.07 0.16 -0.04 1.67 1.88 1m25A20 ARG 7 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 1m25A20 ARG 7 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1m25A20 TYR 8 H 0.18 -0.13 -1.18 -0.55 8.29 6.61 1m25A20 TYR 8 HA -0.03 0.02 0.39 -0.75 4.56 4.18 1m25A20 TYR 8 HB2 0.09 -0.03 0.16 -0.04 3.06 3.23 1m25A20 TYR 8 HB3 0.08 -0.19 0.42 -0.04 2.98 3.26 1m25A20 TYR 8 HD2 0.03 0.05 0.01 -0.04 7.15 7.19 1m25A20 TYR 8 HE2 0.10 -0.01 -0.05 -0.04 6.85 6.86 1m25A20 TYR 9 H 0.09 0.68 -0.29 -0.55 8.29 8.22 1m25A20 TYR 9 HA -1.24 0.14 0.58 -0.75 4.56 3.28 1m25A20 TYR 9 HB2 -0.18 -0.01 0.11 -0.04 3.06 2.94 1m25A20 TYR 9 HB3 -0.12 0.08 0.17 -0.04 2.98 3.08 1m25A20 TYR 9 HD2 -0.24 0.02 -0.09 -0.04 7.15 6.80 1m25A20 TYR 9 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.79 1m25A20 ARG 10 H -0.06 0.73 0.05 -0.55 8.46 8.62 1m25A20 ARG 10 HA -0.24 0.04 0.42 -0.75 4.34 3.81 1m25A20 ARG 10 HB2 -0.02 0.02 0.10 -0.04 1.90 1.96 1m25A20 ARG 10 HB3 -0.06 -0.01 0.15 -0.04 1.80 1.84 1m25A20 ARG 10 HG2 -0.07 0.00 -0.01 -0.04 1.67 1.55 1m25A20 ARG 10 HG3 -0.12 -0.03 0.14 -0.04 1.67 1.63 1m25A20 ARG 10 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1m25A20 ARG 10 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1m25A20 GLU 11 H -0.25 0.29 -1.08 -0.55 8.60 7.01 1m25A20 GLU 11 HA -0.12 -0.04 0.39 -0.75 4.29 3.77 1m25A20 GLU 11 HB2 -0.14 0.17 0.17 -0.04 2.09 2.25 1m25A20 GLU 11 HB3 -0.34 0.50 0.16 -0.04 1.99 2.27 1m25A20 GLU 11 HG2 -0.43 -0.06 0.18 -0.04 2.34 1.98 1m25A20 GLU 11 HG3 -0.02 -0.09 0.12 -0.04 2.34 2.31 1m25A20 ASN 12 H -0.55 0.61 -0.97 -0.55 8.53 7.07 1m25A20 ASN 12 HA -0.08 0.04 0.46 -0.75 4.76 4.43 1m25A20 ASN 12 HB2 -0.16 -0.09 0.13 -0.04 2.88 2.72 1m25A20 ASN 12 HB3 -1.63 0.21 0.21 -0.04 2.79 1.54 1m25A20 ASN 12 HD21 -0.59 0.17 0.14 -0.04 7.03 6.71 1m25A20 ASN 12 HD22 -0.39 -0.10 0.04 -0.04 7.74 7.25 1m25A20 MET 13 H -0.27 0.33 -0.50 -0.55 8.47 7.48 1m25A20 MET 13 HA -0.89 0.10 0.47 -0.75 4.52 3.44 1m25A20 MET 13 HB2 -0.23 0.13 0.09 -0.04 2.15 2.10 1m25A20 MET 13 HB3 -0.17 -0.04 -0.02 -0.04 2.03 1.76 1m25A20 MET 13 HG2 -0.51 -0.02 0.02 -0.04 2.63 2.08 1m25A20 MET 13 HG3 -0.68 0.01 -0.00 -0.04 2.56 1.84 1m25A20 MET 13 HE3 -0.18 0.04 0.05 -0.04 2.10 1.97 1m25A20 TYR 14 H 0.23 0.78 -0.49 -0.55 8.29 8.26 1m25A20 TYR 14 HA 0.15 -0.02 0.54 -0.75 4.56 4.48 1m25A20 TYR 14 HB2 0.23 -0.08 0.14 -0.04 3.06 3.30 1m25A20 TYR 14 HB3 0.07 0.00 0.20 -0.04 2.98 3.21 1m25A20 TYR 14 HD2 0.02 -0.00 0.03 -0.04 7.15 7.16 1m25A20 TYR 14 HE2 0.06 -0.05 -0.05 -0.04 6.85 6.77 1m25A20 ARG 15 H 0.38 0.20 -0.65 -0.55 8.46 7.84 1m25A20 ARG 15 HA -0.22 0.09 0.58 -0.75 4.34 4.03 1m25A20 ARG 15 HB2 0.32 0.30 0.23 -0.04 1.90 2.71 1m25A20 ARG 15 HB3 0.02 -0.07 0.01 -0.04 1.80 1.71 1m25A20 ARG 15 HG2 0.07 -0.03 0.05 -0.04 1.67 1.72 1m25A20 ARG 15 HG3 0.30 0.01 -0.02 -0.04 1.67 1.91 1m25A20 ARG 15 HD2 0.18 0.01 0.06 -0.04 3.22 3.43 1m25A20 ARG 15 HD3 0.19 -0.05 0.02 -0.04 3.22 3.33 1m25A20 TYR 16 H 0.50 -0.03 -0.51 -0.55 8.29 7.70 1m25A20 TYR 16 HA -0.02 0.07 0.45 -0.75 4.56 4.30 1m25A20 TYR 16 HB2 -0.03 0.21 0.10 -0.04 3.06 3.29 1m25A20 TYR 16 HB3 -0.03 -0.03 0.13 -0.04 2.98 3.01 1m25A20 TYR 16 HD2 -0.02 0.04 0.22 -0.04 7.15 7.35 1m25A20 TYR 16 HE2 -0.04 -0.05 -0.03 -0.04 6.85 6.69 1m25A20 PRO 17 HA 0.03 0.07 0.40 -0.51 4.44 4.43 1m25A20 PRO 17 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.31 1m25A20 PRO 17 HB3 0.03 0.06 0.03 -0.04 2.02 2.09 1m25A20 PRO 17 HG2 0.03 0.00 0.10 -0.04 2.03 2.12 1m25A20 PRO 17 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1m25A20 PRO 17 HD2 0.15 0.08 0.08 -0.04 3.68 3.95 1m25A20 PRO 17 HD3 0.12 0.11 0.17 -0.04 3.65 4.00 1m25A20 ASN 18 H -0.04 0.36 0.06 -0.55 8.53 8.38 1m25A20 ASN 18 HA -0.23 0.18 0.60 -0.75 4.76 4.55 1m25A20 ASN 18 HB2 -0.21 -0.24 0.21 -0.04 2.88 2.60 1m25A20 ASN 18 HB3 -1.13 0.02 0.09 -0.04 2.79 1.73 1m25A20 ASN 18 HD21 0.12 -0.13 -1.51 -0.04 7.03 5.46 1m25A20 ASN 18 HD22 -0.10 -0.10 -0.16 -0.04 7.74 7.34 1m25A20 GLN 19 H -0.27 0.26 0.22 -0.55 8.47 8.13 1m25A20 GLN 19 HA -0.15 0.11 0.31 -0.75 4.36 3.88 1m25A20 GLN 19 HB2 -0.13 0.04 0.11 -0.04 2.15 2.13 1m25A20 GLN 19 HB3 -0.18 0.03 0.16 -0.04 2.02 1.99 1m25A20 GLN 19 HG2 -0.29 0.06 -0.41 -0.04 2.40 1.72 1m25A20 GLN 19 HG3 -0.17 0.05 -0.08 -0.04 2.39 2.15 1m25A20 GLN 19 HE21 -0.35 0.04 0.00 -0.04 6.97 6.62 1m25A20 GLN 19 HE22 -0.20 0.05 0.02 -0.04 7.69 7.51 1m25A20 VAL 20 H -0.52 -0.29 -1.14 -0.55 8.24 5.74 1m25A20 VAL 20 HA -0.64 0.13 0.52 -0.75 4.13 3.38 1m25A20 VAL 20 HB -0.13 0.15 -0.08 -0.04 2.12 2.02 1m25A20 VAL 20 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 1m25A20 VAL 20 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 1m25A20 TYR 21 H -0.50 -0.04 0.10 -0.55 8.29 7.29 1m25A20 TYR 21 HA -0.22 0.10 0.76 -0.75 4.56 4.44 1m25A20 TYR 21 HB2 -0.10 -0.09 0.08 -0.04 3.06 2.90 1m25A20 TYR 21 HB3 -0.05 0.27 -0.18 -0.04 2.98 2.99 1m25A20 TYR 21 HD2 -0.06 0.07 -0.15 -0.04 7.15 6.96 1m25A20 TYR 21 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 1m25A20 TYR 22 H -0.44 0.56 0.04 -0.55 8.29 7.90 1m25A20 TYR 22 HA 0.01 -0.01 0.27 -0.75 4.56 4.08 1m25A20 TYR 22 HB2 0.01 0.07 0.07 -0.04 3.06 3.16 1m25A20 TYR 22 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 1m25A20 TYR 22 HD2 0.03 0.18 -0.36 -0.04 7.15 6.96 1m25A20 TYR 22 HE2 0.04 -0.14 0.01 -0.04 6.85 6.73 1m25A20 ARG 23 H 0.09 -0.43 -1.28 -0.55 8.46 6.28 1m25A20 ARG 23 HA 0.00 0.25 0.33 -0.75 4.34 4.16 1m25A20 ARG 23 HB2 -0.01 0.10 -0.16 -0.04 1.90 1.79 1m25A20 ARG 23 HB3 0.00 0.05 0.55 -0.04 1.80 2.36 1m25A20 ARG 23 HG2 -0.29 -0.09 -0.15 -0.04 1.67 1.09 1m25A20 ARG 23 HG3 -0.19 -0.17 0.36 -0.04 1.67 1.63 1m25A20 ARG 23 HD2 -0.08 0.06 0.15 -0.04 3.22 3.31 1m25A20 ARG 23 HD3 -0.05 -0.03 0.10 -0.04 3.22 3.19 1m25A20 PRO 24 HA -0.03 0.02 0.39 -0.51 4.44 4.31 1m25A20 PRO 24 HB2 0.09 -0.19 -0.01 -0.04 2.28 2.14 1m25A20 PRO 24 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 1m25A20 PRO 24 HG2 0.41 0.04 0.09 -0.04 2.03 2.53 1m25A20 PRO 24 HG3 0.09 -0.04 0.05 -0.04 2.03 2.10 1m25A20 PRO 24 HD2 0.17 0.33 -0.76 -0.04 3.68 3.38 1m25A20 PRO 24 HD3 0.04 0.01 0.15 -0.04 3.65 3.81 1m25A20 VAL 25 H 0.19 0.29 -0.07 -0.55 8.24 8.10 1m25A20 VAL 25 HA -0.23 -0.12 0.27 -0.75 4.13 3.29 1m25A20 VAL 25 HB -0.21 0.14 0.35 -0.04 2.12 2.37 1m25A20 VAL 25 HG13 -1.26 -0.04 0.10 -0.04 0.97 -0.26 1m25A20 VAL 25 HG23 -0.15 0.02 -0.19 -0.04 0.95 0.58 1m25A20 CYS 26 H 0.18 0.04 -0.23 -0.55 8.50 7.94 1m25A20 CYS 26 HA 0.11 0.03 0.12 -0.75 4.58 4.08 1m25A20 CYS 26 HB2 0.21 0.02 -0.17 -0.04 2.97 2.99 1m25A20 CYS 26 HB3 0.07 0.16 -0.02 -0.04 2.97 3.14