============================================================================= 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 25 0.840 21.657 0.439 -6.867 -99.200 -91.000 TYR 28 0.840 25.832 5.458 -12.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpwA9 MET 1 HA 0.00 -0.02 0.16 -0.75 4.52 3.91 2jpwA9 MET 1 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 2jpwA9 MET 1 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 2jpwA9 MET 1 HG2 0.00 -0.01 -0.03 -0.04 2.63 2.55 2jpwA9 MET 1 HG3 0.00 -0.08 -0.25 -0.04 2.56 2.18 2jpwA9 MET 1 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.03 2jpwA9 ALA 2 H 0.00 0.12 0.01 -0.55 8.40 7.98 2jpwA9 ALA 2 HA 0.00 0.16 0.69 -0.75 4.34 4.44 2jpwA9 ALA 2 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2jpwA9 ASP 3 H 0.00 0.33 -0.22 -0.55 8.40 7.97 2jpwA9 ASP 3 HA 0.00 0.23 0.70 -0.75 4.63 4.82 2jpwA9 ASP 3 HB2 0.00 -0.06 0.17 -0.04 2.71 2.78 2jpwA9 ASP 3 HB3 0.00 0.07 -0.05 -0.04 2.70 2.68 2jpwA9 GLU 4 H 0.00 0.19 0.14 -0.55 8.60 8.38 2jpwA9 GLU 4 HA 0.00 0.14 0.43 -0.75 4.29 4.10 2jpwA9 GLU 4 HB2 0.00 -0.01 0.11 -0.04 2.09 2.16 2jpwA9 GLU 4 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 2jpwA9 GLU 4 HG2 0.00 0.05 0.06 -0.04 2.34 2.40 2jpwA9 GLU 4 HG3 0.00 0.02 0.04 -0.04 2.34 2.35 2jpwA9 SER 5 H 0.00 0.05 -0.42 -0.55 8.46 7.54 2jpwA9 SER 5 HA 0.00 0.11 0.44 -0.75 4.49 4.29 2jpwA9 SER 5 HB2 0.00 0.05 0.00 -0.04 3.95 3.96 2jpwA9 SER 5 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 2jpwA9 SER 6 H 0.00 0.38 -0.61 -0.55 8.46 7.68 2jpwA9 SER 6 HA 0.00 0.05 0.34 -0.75 4.49 4.12 2jpwA9 SER 6 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 2jpwA9 SER 6 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2jpwA9 ASP 7 H 0.00 0.24 -0.51 -0.55 8.40 7.59 2jpwA9 ASP 7 HA 0.00 0.07 0.31 -0.75 4.63 4.25 2jpwA9 ASP 7 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 2jpwA9 ASP 7 HB3 0.00 0.04 0.11 -0.04 2.70 2.81 2jpwA9 ALA 8 H 0.00 0.30 -0.32 -0.55 8.40 7.83 2jpwA9 ALA 8 HA 0.00 0.11 0.53 -0.75 4.34 4.22 2jpwA9 ALA 8 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 2jpwA9 ALA 9 H 0.00 0.17 -0.08 -0.55 8.40 7.95 2jpwA9 ALA 9 HA 0.00 0.04 0.44 -0.75 4.34 4.07 2jpwA9 ALA 9 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 2jpwA9 GLY 10 H 0.00 0.51 -0.29 -0.55 8.43 8.10 2jpwA9 GLY 10 HA2 0.00 0.07 0.61 -0.51 4.01 4.18 2jpwA9 GLY 10 HA3 0.00 -0.10 0.32 -0.51 4.01 3.73 2jpwA9 GLU 11 H 0.00 0.04 0.05 -0.55 8.60 8.14 2jpwA9 GLU 11 HA 0.00 0.18 0.73 -0.75 4.29 4.44 2jpwA9 GLU 11 HB2 0.00 0.05 0.01 -0.04 2.09 2.10 2jpwA9 GLU 11 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 2jpwA9 GLU 11 HG2 0.00 0.02 0.23 -0.04 2.34 2.55 2jpwA9 GLU 11 HG3 0.00 -0.01 0.03 -0.04 2.34 2.31 2jpwA9 PRO 12 HA 0.00 0.14 0.50 -0.51 4.44 4.57 2jpwA9 PRO 12 HB2 0.00 0.04 -0.01 -0.04 2.28 2.26 2jpwA9 PRO 12 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2jpwA9 PRO 12 HG2 0.00 -0.05 0.08 -0.04 2.03 2.02 2jpwA9 PRO 12 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 2jpwA9 PRO 12 HD2 0.00 -0.03 0.25 -0.04 3.68 3.86 2jpwA9 PRO 12 HD3 0.00 0.45 0.21 -0.04 3.65 4.27 2jpwA9 GLN 13 H 0.00 0.05 0.15 -0.55 8.47 8.12 2jpwA9 GLN 13 HA 0.00 0.09 0.47 -0.75 4.36 4.16 2jpwA9 GLN 13 HB2 0.00 0.05 0.06 -0.04 2.15 2.21 2jpwA9 GLN 13 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 2jpwA9 GLN 13 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 2jpwA9 GLN 13 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.27 2jpwA9 GLN 13 HE21 0.00 0.13 -0.61 -0.04 6.97 6.45 2jpwA9 GLN 13 HE22 0.00 -0.07 -0.07 -0.04 7.69 7.51 2jpwA9 PRO 14 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2jpwA9 PRO 14 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 2jpwA9 PRO 14 HB3 0.00 0.02 0.09 -0.04 2.02 2.08 2jpwA9 PRO 14 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 2jpwA9 PRO 14 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2jpwA9 PRO 14 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2jpwA9 PRO 14 HD3 0.00 0.18 0.20 -0.04 3.65 3.98 2jpwA9 ALA 15 H 0.00 0.08 0.15 -0.55 8.40 8.08 2jpwA9 ALA 15 HA 0.00 0.09 0.46 -0.75 4.34 4.14 2jpwA9 ALA 15 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2jpwA9 PRO 16 HA -0.00 0.04 0.42 -0.51 4.44 4.39 2jpwA9 PRO 16 HB2 -0.00 0.07 -0.06 -0.04 2.28 2.25 2jpwA9 PRO 16 HB3 -0.00 0.01 0.08 -0.04 2.02 2.08 2jpwA9 PRO 16 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 2jpwA9 PRO 16 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2jpwA9 PRO 16 HD2 0.00 0.04 0.20 -0.04 3.68 3.89 2jpwA9 PRO 16 HD3 0.00 0.22 0.22 -0.04 3.65 4.04 2jpwA9 ALA 17 H -0.00 0.06 0.14 -0.55 8.40 8.05 2jpwA9 ALA 17 HA 0.00 0.09 0.44 -0.75 4.34 4.12 2jpwA9 ALA 17 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2jpwA9 PRO 18 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2jpwA9 PRO 18 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 2jpwA9 PRO 18 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2jpwA9 PRO 18 HG2 0.00 -0.02 0.04 -0.04 2.03 2.01 2jpwA9 PRO 18 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2jpwA9 PRO 18 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 2jpwA9 PRO 18 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 2jpwA9 VAL 19 H 0.00 0.08 0.15 -0.55 8.24 7.91 2jpwA9 VAL 19 HA -0.00 0.08 0.53 -0.75 4.13 3.99 2jpwA9 VAL 19 HB -0.00 -0.00 0.10 -0.04 2.12 2.17 2jpwA9 VAL 19 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 2jpwA9 VAL 19 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2jpwA9 ARG 20 H -0.00 0.09 0.16 -0.55 8.46 8.16 2jpwA9 ARG 20 HA 0.00 0.08 0.44 -0.75 4.34 4.11 2jpwA9 ARG 20 HB2 0.00 -0.11 0.10 -0.04 1.90 1.86 2jpwA9 ARG 20 HB3 0.00 0.09 0.15 -0.04 1.80 1.99 2jpwA9 ARG 20 HG2 -0.00 0.03 0.14 -0.04 1.67 1.80 2jpwA9 ARG 20 HG3 -0.00 -0.02 -0.00 -0.04 1.67 1.61 2jpwA9 ARG 20 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 2jpwA9 ARG 20 HD3 -0.00 0.06 0.03 -0.04 3.22 3.26 2jpwA9 ARG 21 H 0.01 0.15 0.18 -0.55 8.46 8.25 2jpwA9 ARG 21 HA 0.01 0.23 0.81 -0.75 4.34 4.64 2jpwA9 ARG 21 HB2 0.02 -0.01 0.17 -0.04 1.90 2.03 2jpwA9 ARG 21 HB3 0.01 0.12 0.04 -0.04 1.80 1.92 2jpwA9 ARG 21 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.52 2jpwA9 ARG 21 HG3 0.02 -0.02 -0.12 -0.04 1.67 1.50 2jpwA9 ARG 21 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2jpwA9 ARG 21 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 2jpwA9 ARG 22 H 0.01 0.08 -0.10 -0.55 8.46 7.90 2jpwA9 ARG 22 HA 0.02 0.09 0.23 -0.75 4.34 3.93 2jpwA9 ARG 22 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 2jpwA9 ARG 22 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 2jpwA9 ARG 22 HG2 0.01 -0.00 0.04 -0.04 1.67 1.67 2jpwA9 ARG 22 HG3 0.01 0.00 -0.02 -0.04 1.67 1.61 2jpwA9 ARG 22 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2jpwA9 ARG 22 HD3 0.00 0.03 0.01 -0.04 3.22 3.23 2jpwA9 ALA 25 H 0.04 0.75 0.31 -0.55 8.40 8.96 2jpwA9 ALA 25 HA 0.05 -0.05 0.30 -0.75 4.34 3.88 2jpwA9 ALA 25 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2jpwA9 ASN 26 H 0.06 0.27 0.64 -0.55 8.53 8.96 2jpwA9 ASN 26 HA 0.05 0.12 0.56 -0.75 4.76 4.73 2jpwA9 ASN 26 HB2 0.06 0.28 0.38 -0.04 2.88 3.56 2jpwA9 ASN 26 HB3 0.05 0.00 0.09 -0.04 2.79 2.89 2jpwA9 ASN 26 HD21 0.03 0.32 0.13 -0.04 7.03 7.47 2jpwA9 ASN 26 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.66 2jpwA9 TYR 27 H 0.18 0.11 0.02 -0.55 8.29 8.06 2jpwA9 TYR 27 HA 0.01 0.16 0.52 -0.75 4.56 4.50 2jpwA9 TYR 27 HB2 0.00 0.03 0.05 -0.04 3.06 3.10 2jpwA9 TYR 27 HB3 0.01 -0.02 0.02 -0.04 2.98 2.96 2jpwA9 TYR 27 HD2 0.00 -0.00 -0.10 -0.04 7.15 7.00 2jpwA9 TYR 27 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2jpwA9 ARG 28 H 0.14 0.08 -0.20 -0.55 8.46 7.93 2jpwA9 ARG 28 HA 0.03 0.13 0.55 -0.75 4.34 4.29 2jpwA9 ARG 28 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 2jpwA9 ARG 28 HB3 0.12 0.00 0.06 -0.04 1.80 1.94 2jpwA9 ARG 28 HG2 0.07 -0.06 0.06 -0.04 1.67 1.70 2jpwA9 ARG 28 HG3 0.04 0.06 -0.27 -0.04 1.67 1.45 2jpwA9 ARG 28 HD2 0.05 0.00 0.01 -0.04 3.22 3.24 2jpwA9 ARG 28 HD3 0.05 0.01 0.06 -0.04 3.22 3.30 2jpwA9 ALA 29 H 0.05 0.25 -0.33 -0.55 8.40 7.82 2jpwA9 ALA 29 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 2jpwA9 ALA 29 HB3 0.04 0.07 0.11 -0.04 1.41 1.59 2jpwA9 TYR 30 H 0.08 0.15 -0.59 -0.55 8.29 7.38 2jpwA9 TYR 30 HA -0.05 0.06 0.39 -0.75 4.56 4.20 2jpwA9 TYR 30 HB2 -0.10 0.02 0.08 -0.04 3.06 3.01 2jpwA9 TYR 30 HB3 -0.19 0.07 0.05 -0.04 2.98 2.86 2jpwA9 TYR 30 HD2 -0.10 -0.00 -0.06 -0.04 7.15 6.95 2jpwA9 TYR 30 HE2 -0.05 -0.02 -0.01 -0.04 6.85 6.73 2jpwA9 ALA 31 H -0.00 0.10 -0.27 -0.55 8.40 7.68 2jpwA9 ALA 31 HA -0.13 0.10 0.63 -0.75 4.34 4.19 2jpwA9 ALA 31 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.42 2jpwA9 THR 32 H -0.02 0.59 0.07 -0.55 8.28 8.38 2jpwA9 THR 32 HA -0.03 0.18 0.62 -0.75 4.39 4.41 2jpwA9 THR 32 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 2jpwA9 THR 32 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08