============================================================================= 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 -2.832 11.345 8.501 -99.200 -91.000 TYR 8 0.840 1.479 6.552 2.870 -99.200 -91.000 TYR 9 0.840 5.166 2.425 4.551 -99.200 -91.000 TYR 14 0.840 -0.846 1.692 -2.159 -99.200 -91.000 TYR 16 0.840 4.242 -4.694 1.151 -99.200 -91.000 TYR 21 0.840 -4.250 -2.534 -6.984 -99.200 -91.000 TYR 22 0.840 -1.596 -6.328 -12.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m25A2 GLY 1 HA2 -0.06 -0.10 0.22 -0.51 4.01 3.56 1m25A2 GLY 1 HA3 -0.03 0.00 0.15 -0.51 4.01 3.62 1m25A2 ASN 2 H -0.13 0.16 0.08 -0.55 8.53 8.10 1m25A2 ASN 2 HA -0.05 0.16 0.63 -0.75 4.76 4.75 1m25A2 ASN 2 HB2 -0.80 -0.28 0.08 -0.04 2.88 1.84 1m25A2 ASN 2 HB3 -0.02 0.22 0.14 -0.04 2.79 3.09 1m25A2 ASN 2 HD21 0.13 0.05 -0.06 -0.04 7.03 7.10 1m25A2 ASN 2 HD22 -0.05 0.06 -0.08 -0.04 7.74 7.63 1m25A2 ASP 3 H -0.01 0.33 0.15 -0.55 8.40 8.33 1m25A2 ASP 3 HA -0.01 0.08 0.43 -0.75 4.63 4.37 1m25A2 ASP 3 HB2 0.03 0.05 0.16 -0.04 2.71 2.91 1m25A2 ASP 3 HB3 0.04 0.07 0.06 -0.04 2.70 2.83 1m25A2 TYR 4 H -0.09 0.03 -0.81 -0.55 8.29 6.87 1m25A2 TYR 4 HA 0.04 0.22 0.66 -0.75 4.56 4.72 1m25A2 TYR 4 HB2 0.02 0.10 0.04 -0.04 3.06 3.18 1m25A2 TYR 4 HB3 0.02 0.01 0.02 -0.04 2.98 2.99 1m25A2 TYR 4 HD2 0.01 -0.00 -0.20 -0.04 7.15 6.92 1m25A2 TYR 4 HE2 -0.02 0.06 -0.03 -0.04 6.85 6.82 1m25A2 GLU 5 H -0.63 0.19 0.03 -0.55 8.60 7.64 1m25A2 GLU 5 HA 0.15 0.20 0.62 -0.75 4.29 4.50 1m25A2 GLU 5 HB2 -0.61 -0.02 0.20 -0.04 2.09 1.62 1m25A2 GLU 5 HB3 -0.09 0.06 0.01 -0.04 1.99 1.93 1m25A2 GLU 5 HG2 -0.10 0.04 0.05 -0.04 2.34 2.29 1m25A2 GLU 5 HG3 -0.15 -0.01 -0.00 -0.04 2.34 2.13 1m25A2 ASP 6 H -0.11 0.65 0.18 -0.55 8.40 8.57 1m25A2 ASP 6 HA 0.05 0.12 0.38 -0.75 4.63 4.43 1m25A2 ASP 6 HB2 -0.04 0.15 0.02 -0.04 2.71 2.79 1m25A2 ASP 6 HB3 0.00 0.08 0.09 -0.04 2.70 2.84 1m25A2 ARG 7 H 0.04 0.39 -0.46 -0.55 8.46 7.87 1m25A2 ARG 7 HA -0.01 0.02 0.47 -0.75 4.34 4.07 1m25A2 ARG 7 HB2 0.06 0.20 0.29 -0.04 1.90 2.41 1m25A2 ARG 7 HB3 0.01 -0.03 0.06 -0.04 1.80 1.81 1m25A2 ARG 7 HG2 0.01 -0.09 0.11 -0.04 1.67 1.67 1m25A2 ARG 7 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 1m25A2 ARG 7 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.19 1m25A2 ARG 7 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1m25A2 TYR 8 H 0.16 -0.12 -1.17 -0.55 8.29 6.61 1m25A2 TYR 8 HA -0.02 0.01 0.39 -0.75 4.56 4.18 1m25A2 TYR 8 HB2 0.09 -0.03 0.17 -0.04 3.06 3.24 1m25A2 TYR 8 HB3 0.04 -0.19 0.43 -0.04 2.98 3.23 1m25A2 TYR 8 HD2 0.02 0.04 0.01 -0.04 7.15 7.18 1m25A2 TYR 8 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 1m25A2 TYR 9 H 0.07 0.72 -0.26 -0.55 8.29 8.26 1m25A2 TYR 9 HA -1.26 0.14 0.59 -0.75 4.56 3.28 1m25A2 TYR 9 HB2 -0.20 -0.01 0.10 -0.04 3.06 2.90 1m25A2 TYR 9 HB3 -0.12 0.08 0.16 -0.04 2.98 3.07 1m25A2 TYR 9 HD2 -0.21 0.02 -0.10 -0.04 7.15 6.82 1m25A2 TYR 9 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 1m25A2 ARG 10 H -0.06 0.69 0.03 -0.55 8.46 8.56 1m25A2 ARG 10 HA -0.22 0.05 0.42 -0.75 4.34 3.83 1m25A2 ARG 10 HB2 -0.01 0.07 0.10 -0.04 1.90 2.02 1m25A2 ARG 10 HB3 -0.07 -0.00 0.13 -0.04 1.80 1.81 1m25A2 ARG 10 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1m25A2 ARG 10 HG3 -0.11 -0.01 0.06 -0.04 1.67 1.57 1m25A2 ARG 10 HD2 -0.03 0.02 0.07 -0.04 3.22 3.24 1m25A2 ARG 10 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.17 1m25A2 GLU 11 H -0.28 0.30 -1.11 -0.55 8.60 6.96 1m25A2 GLU 11 HA -0.16 -0.04 0.38 -0.75 4.29 3.72 1m25A2 GLU 11 HB2 -0.16 0.17 0.17 -0.04 2.09 2.23 1m25A2 GLU 11 HB3 -0.39 0.39 0.13 -0.04 1.99 2.09 1m25A2 GLU 11 HG2 -0.36 -0.08 0.16 -0.04 2.34 2.02 1m25A2 GLU 11 HG3 -0.10 -0.08 0.11 -0.04 2.34 2.23 1m25A2 ASN 12 H -0.52 0.52 -1.08 -0.55 8.53 6.91 1m25A2 ASN 12 HA 0.01 0.04 0.39 -0.75 4.76 4.45 1m25A2 ASN 12 HB2 -1.33 0.43 0.19 -0.04 2.88 2.13 1m25A2 ASN 12 HB3 -0.19 -0.06 -0.03 -0.04 2.79 2.47 1m25A2 ASN 12 HD21 -0.06 0.03 0.09 -0.04 7.03 7.04 1m25A2 ASN 12 HD22 0.17 -0.01 0.04 -0.04 7.74 7.90 1m25A2 MET 13 H -0.27 0.31 -0.65 -0.55 8.47 7.31 1m25A2 MET 13 HA -1.00 0.09 0.44 -0.75 4.52 3.28 1m25A2 MET 13 HB2 -0.18 0.02 0.00 -0.04 2.15 1.96 1m25A2 MET 13 HB3 -0.29 -0.02 0.08 -0.04 2.03 1.76 1m25A2 MET 13 HG2 -0.62 -0.04 0.03 -0.04 2.63 1.96 1m25A2 MET 13 HG3 -0.40 0.33 0.16 -0.04 2.56 2.61 1m25A2 MET 13 HE3 -0.15 0.05 0.04 -0.04 2.10 2.00 1m25A2 TYR 14 H 0.21 0.85 -0.34 -0.55 8.29 8.45 1m25A2 TYR 14 HA -0.00 0.03 0.53 -0.75 4.56 4.36 1m25A2 TYR 14 HB2 0.09 -0.10 0.12 -0.04 3.06 3.14 1m25A2 TYR 14 HB3 -0.01 0.05 0.18 -0.04 2.98 3.17 1m25A2 TYR 14 HD2 0.06 -0.04 0.02 -0.04 7.15 7.15 1m25A2 TYR 14 HE2 0.06 -0.05 -0.06 -0.04 6.85 6.76 1m25A2 ARG 15 H 0.32 0.15 -0.83 -0.55 8.46 7.54 1m25A2 ARG 15 HA -0.28 0.13 0.66 -0.75 4.34 4.09 1m25A2 ARG 15 HB2 0.28 -0.13 0.25 -0.04 1.90 2.26 1m25A2 ARG 15 HB3 0.12 -0.04 0.05 -0.04 1.80 1.88 1m25A2 ARG 15 HG2 -0.04 0.05 0.09 -0.04 1.67 1.73 1m25A2 ARG 15 HG3 0.33 -0.04 0.02 -0.04 1.67 1.93 1m25A2 ARG 15 HD2 0.18 -0.05 0.02 -0.04 3.22 3.33 1m25A2 ARG 15 HD3 0.09 0.00 0.03 -0.04 3.22 3.30 1m25A2 TYR 16 H 0.41 0.02 -0.51 -0.55 8.29 7.66 1m25A2 TYR 16 HA -0.03 0.07 0.48 -0.75 4.56 4.33 1m25A2 TYR 16 HB2 -0.04 0.24 0.18 -0.04 3.06 3.40 1m25A2 TYR 16 HB3 -0.03 -0.04 0.18 -0.04 2.98 3.05 1m25A2 TYR 16 HD2 -0.03 0.21 0.18 -0.04 7.15 7.48 1m25A2 TYR 16 HE2 -0.06 -0.06 -0.10 -0.04 6.85 6.60 1m25A2 PRO 17 HA 0.00 0.09 0.35 -0.51 4.44 4.38 1m25A2 PRO 17 HB2 -0.01 -0.03 0.17 -0.04 2.28 2.37 1m25A2 PRO 17 HB3 0.01 0.04 0.03 -0.04 2.02 2.05 1m25A2 PRO 17 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 1m25A2 PRO 17 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 1m25A2 PRO 17 HD2 0.15 0.10 0.10 -0.04 3.68 3.99 1m25A2 PRO 17 HD3 0.17 0.09 0.16 -0.04 3.65 4.03 1m25A2 ASN 18 H -0.04 0.60 0.13 -0.55 8.53 8.67 1m25A2 ASN 18 HA -0.25 0.10 0.47 -0.75 4.76 4.34 1m25A2 ASN 18 HB2 -0.45 -0.32 0.18 -0.04 2.88 2.25 1m25A2 ASN 18 HB3 -0.91 0.03 0.12 -0.04 2.79 1.98 1m25A2 ASN 18 HD21 0.31 -0.34 0.10 -0.04 7.03 7.06 1m25A2 ASN 18 HD22 -0.02 0.18 0.09 -0.04 7.74 7.95 1m25A2 GLN 19 H -0.26 0.24 0.23 -0.55 8.47 8.14 1m25A2 GLN 19 HA -0.14 0.11 0.30 -0.75 4.36 3.87 1m25A2 GLN 19 HB2 -0.12 0.03 0.17 -0.04 2.15 2.18 1m25A2 GLN 19 HB3 -0.16 0.04 0.17 -0.04 2.02 2.03 1m25A2 GLN 19 HG2 -0.25 0.03 -0.46 -0.04 2.40 1.68 1m25A2 GLN 19 HG3 -0.15 0.03 -0.06 -0.04 2.39 2.17 1m25A2 GLN 19 HE21 -0.34 0.05 0.02 -0.04 6.97 6.65 1m25A2 GLN 19 HE22 -0.18 0.03 0.02 -0.04 7.69 7.51 1m25A2 VAL 20 H -0.36 0.59 -0.27 -0.55 8.24 7.65 1m25A2 VAL 20 HA -0.37 0.10 0.49 -0.75 4.13 3.60 1m25A2 VAL 20 HB -0.14 0.18 0.10 -0.04 2.12 2.23 1m25A2 VAL 20 HG13 -0.05 -0.05 -0.24 -0.04 0.97 0.59 1m25A2 VAL 20 HG23 -0.20 -0.01 -0.08 -0.04 0.95 0.62 1m25A2 TYR 21 H -0.31 0.02 0.02 -0.55 8.29 7.47 1m25A2 TYR 21 HA -0.29 0.05 0.40 -0.75 4.56 3.97 1m25A2 TYR 21 HB2 -0.12 -0.03 0.09 -0.04 3.06 2.96 1m25A2 TYR 21 HB3 -0.06 0.10 -0.12 -0.04 2.98 2.86 1m25A2 TYR 21 HD2 -0.16 0.11 0.01 -0.04 7.15 7.06 1m25A2 TYR 21 HE2 -0.01 0.03 0.00 -0.04 6.85 6.84 1m25A2 TYR 22 H -0.35 0.15 -0.78 -0.55 8.29 6.76 1m25A2 TYR 22 HA 0.02 0.00 0.22 -0.75 4.56 4.05 1m25A2 TYR 22 HB2 0.02 0.04 0.12 -0.04 3.06 3.19 1m25A2 TYR 22 HB3 0.02 -0.04 0.07 -0.04 2.98 2.98 1m25A2 TYR 22 HD2 0.04 0.17 -0.21 -0.04 7.15 7.10 1m25A2 TYR 22 HE2 0.03 -0.17 -0.03 -0.04 6.85 6.64 1m25A2 ARG 23 H 0.10 -0.31 -1.39 -0.55 8.46 6.31 1m25A2 ARG 23 HA 0.06 0.12 0.29 -0.75 4.34 4.05 1m25A2 ARG 23 HB2 0.03 -0.12 -0.14 -0.04 1.90 1.63 1m25A2 ARG 23 HB3 0.05 0.15 0.54 -0.04 1.80 2.50 1m25A2 ARG 23 HG2 -0.02 -0.09 -0.12 -0.04 1.67 1.40 1m25A2 ARG 23 HG3 -0.03 0.47 0.11 -0.04 1.67 2.17 1m25A2 ARG 23 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.18 1m25A2 ARG 23 HD3 -0.02 -0.09 0.01 -0.04 3.22 3.09 1m25A2 PRO 24 HA 0.01 0.03 0.41 -0.51 4.44 4.38 1m25A2 PRO 24 HB2 0.06 0.03 -0.02 -0.04 2.28 2.30 1m25A2 PRO 24 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 1m25A2 PRO 24 HG2 0.43 -0.09 0.10 -0.04 2.03 2.42 1m25A2 PRO 24 HG3 0.07 -0.03 0.04 -0.04 2.03 2.08 1m25A2 PRO 24 HD2 0.26 0.03 -1.07 -0.04 3.68 2.86 1m25A2 PRO 24 HD3 0.09 0.02 0.10 -0.04 3.65 3.82 1m25A2 VAL 25 H 0.19 0.41 -0.08 -0.55 8.24 8.21 1m25A2 VAL 25 HA -0.33 -0.14 0.30 -0.75 4.13 3.21 1m25A2 VAL 25 HB -0.87 0.06 -0.09 -0.04 2.12 1.19 1m25A2 VAL 25 HG13 -0.20 0.01 0.00 -0.04 0.97 0.73 1m25A2 VAL 25 HG23 -1.35 -0.04 0.12 -0.04 0.95 -0.36 1m25A2 CYS 26 H 0.14 0.14 -0.53 -0.55 8.50 7.70 1m25A2 CYS 26 HA 0.04 0.12 0.33 -0.75 4.58 4.32 1m25A2 CYS 26 HB2 -0.03 0.16 -0.33 -0.04 2.97 2.74 1m25A2 CYS 26 HB3 -0.00 0.00 -0.09 -0.04 2.97 2.84