============================================================================= 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 22.290 -3.372 3.187 -99.200 -91.000 TYR 28 0.840 28.528 -2.376 -1.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpwA1 MET 1 HA 0.00 -0.07 0.18 -0.75 4.52 3.87 2jpwA1 MET 1 HB2 0.00 -0.13 0.06 -0.04 2.15 2.04 2jpwA1 MET 1 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 2jpwA1 MET 1 HG2 0.00 0.01 -0.08 -0.04 2.63 2.52 2jpwA1 MET 1 HG3 0.00 0.27 -0.21 -0.04 2.56 2.58 2jpwA1 MET 1 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 2jpwA1 ALA 2 H 0.00 0.00 0.12 -0.55 8.40 7.98 2jpwA1 ALA 2 HA 0.00 0.20 0.70 -0.75 4.34 4.48 2jpwA1 ALA 2 HB3 0.00 -0.02 0.08 -0.04 1.41 1.44 2jpwA1 ASP 3 H 0.00 -0.02 0.12 -0.55 8.40 7.95 2jpwA1 ASP 3 HA 0.00 0.20 0.71 -0.75 4.63 4.79 2jpwA1 ASP 3 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 2jpwA1 ASP 3 HB3 0.00 0.08 0.07 -0.04 2.70 2.81 2jpwA1 GLU 4 H 0.00 0.20 0.15 -0.55 8.60 8.40 2jpwA1 GLU 4 HA 0.00 0.22 0.55 -0.75 4.29 4.31 2jpwA1 GLU 4 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 2jpwA1 GLU 4 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 2jpwA1 GLU 4 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2jpwA1 GLU 4 HG3 0.00 0.08 -0.14 -0.04 2.34 2.25 2jpwA1 SER 5 H 0.00 0.05 -0.34 -0.55 8.46 7.62 2jpwA1 SER 5 HA 0.00 0.21 0.65 -0.75 4.49 4.60 2jpwA1 SER 5 HB2 0.00 0.00 0.01 -0.04 3.95 3.93 2jpwA1 SER 5 HB3 0.00 0.05 0.11 -0.04 3.93 4.04 2jpwA1 SER 6 H 0.00 0.24 -0.39 -0.55 8.46 7.77 2jpwA1 SER 6 HA 0.00 0.04 0.34 -0.75 4.49 4.12 2jpwA1 SER 6 HB2 0.00 0.11 0.02 -0.04 3.95 4.04 2jpwA1 SER 6 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 2jpwA1 ASP 7 H 0.00 0.13 -0.61 -0.55 8.40 7.37 2jpwA1 ASP 7 HA 0.00 0.09 0.24 -0.75 4.63 4.21 2jpwA1 ASP 7 HB2 0.00 0.03 0.01 -0.04 2.71 2.71 2jpwA1 ASP 7 HB3 0.00 0.03 0.04 -0.04 2.70 2.72 2jpwA1 ALA 8 H 0.00 0.22 -0.33 -0.55 8.40 7.74 2jpwA1 ALA 8 HA 0.00 0.15 0.56 -0.75 4.34 4.30 2jpwA1 ALA 8 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 2jpwA1 ALA 9 H 0.00 0.17 -0.06 -0.55 8.40 7.96 2jpwA1 ALA 9 HA 0.00 0.04 0.43 -0.75 4.34 4.06 2jpwA1 ALA 9 HB3 0.00 -0.04 0.06 -0.04 1.41 1.39 2jpwA1 GLY 10 H 0.00 0.46 -0.34 -0.55 8.43 8.00 2jpwA1 GLY 10 HA2 0.00 0.07 0.60 -0.51 4.01 4.17 2jpwA1 GLY 10 HA3 0.00 -0.08 0.31 -0.51 4.01 3.73 2jpwA1 GLU 11 H 0.00 0.04 0.05 -0.55 8.60 8.15 2jpwA1 GLU 11 HA -0.00 0.21 0.75 -0.75 4.29 4.49 2jpwA1 GLU 11 HB2 -0.00 0.04 0.00 -0.04 2.09 2.10 2jpwA1 GLU 11 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 2jpwA1 GLU 11 HG2 0.00 -0.02 0.22 -0.04 2.34 2.50 2jpwA1 GLU 11 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 2jpwA1 PRO 12 HA 0.00 0.10 0.50 -0.51 4.44 4.53 2jpwA1 PRO 12 HB2 0.00 0.01 -0.03 -0.04 2.28 2.21 2jpwA1 PRO 12 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2jpwA1 PRO 12 HG2 -0.00 -0.05 0.10 -0.04 2.03 2.04 2jpwA1 PRO 12 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2jpwA1 PRO 12 HD2 -0.00 -0.02 0.25 -0.04 3.68 3.87 2jpwA1 PRO 12 HD3 0.00 0.49 0.20 -0.04 3.65 4.30 2jpwA1 GLN 13 H 0.00 0.06 0.17 -0.55 8.47 8.16 2jpwA1 GLN 13 HA -0.00 0.11 0.56 -0.75 4.36 4.28 2jpwA1 GLN 13 HB2 0.00 0.05 0.05 -0.04 2.15 2.21 2jpwA1 GLN 13 HB3 0.00 -0.00 0.09 -0.04 2.02 2.06 2jpwA1 GLN 13 HG2 0.00 -0.03 0.06 -0.04 2.40 2.39 2jpwA1 GLN 13 HG3 0.00 -0.05 0.00 -0.04 2.39 2.30 2jpwA1 GLN 13 HE21 0.00 0.13 -0.60 -0.04 6.97 6.45 2jpwA1 GLN 13 HE22 0.00 -0.06 -0.07 -0.04 7.69 7.52 2jpwA1 PRO 14 HA -0.00 0.04 0.45 -0.51 4.44 4.42 2jpwA1 PRO 14 HB2 -0.00 0.06 -0.06 -0.04 2.28 2.24 2jpwA1 PRO 14 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2jpwA1 PRO 14 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 2jpwA1 PRO 14 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2jpwA1 PRO 14 HD2 -0.00 0.05 0.20 -0.04 3.68 3.90 2jpwA1 PRO 14 HD3 -0.00 0.19 0.21 -0.04 3.65 4.00 2jpwA1 ALA 15 H -0.00 0.07 0.15 -0.55 8.40 8.07 2jpwA1 ALA 15 HA 0.00 0.10 0.47 -0.75 4.34 4.16 2jpwA1 ALA 15 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 2jpwA1 PRO 16 HA -0.00 0.04 0.44 -0.51 4.44 4.40 2jpwA1 PRO 16 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 2jpwA1 PRO 16 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2jpwA1 PRO 16 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 2jpwA1 PRO 16 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 2jpwA1 PRO 16 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2jpwA1 PRO 16 HD3 0.00 0.23 0.23 -0.04 3.65 4.07 2jpwA1 ALA 17 H -0.00 0.07 0.15 -0.55 8.40 8.07 2jpwA1 ALA 17 HA -0.00 0.12 0.51 -0.75 4.34 4.21 2jpwA1 ALA 17 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 2jpwA1 PRO 18 HA 0.00 0.05 0.45 -0.51 4.44 4.43 2jpwA1 PRO 18 HB2 0.00 0.05 -0.04 -0.04 2.28 2.26 2jpwA1 PRO 18 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2jpwA1 PRO 18 HG2 0.00 -0.02 0.07 -0.04 2.03 2.05 2jpwA1 PRO 18 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2jpwA1 PRO 18 HD2 0.00 0.04 0.22 -0.04 3.68 3.89 2jpwA1 PRO 18 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 2jpwA1 VAL 19 H 0.00 0.09 0.17 -0.55 8.24 7.95 2jpwA1 VAL 19 HA -0.00 0.08 0.57 -0.75 4.13 4.03 2jpwA1 VAL 19 HB 0.00 0.04 0.11 -0.04 2.12 2.22 2jpwA1 VAL 19 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.89 2jpwA1 VAL 19 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 2jpwA1 ARG 20 H -0.00 0.11 0.17 -0.55 8.46 8.19 2jpwA1 ARG 20 HA 0.00 0.13 0.58 -0.75 4.34 4.30 2jpwA1 ARG 20 HB2 0.00 -0.07 0.12 -0.04 1.90 1.91 2jpwA1 ARG 20 HB3 -0.00 0.10 0.12 -0.04 1.80 1.98 2jpwA1 ARG 20 HG2 -0.00 0.00 0.15 -0.04 1.67 1.78 2jpwA1 ARG 20 HG3 -0.00 -0.13 -0.15 -0.04 1.67 1.35 2jpwA1 ARG 20 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2jpwA1 ARG 20 HD3 -0.00 0.06 0.05 -0.04 3.22 3.28 2jpwA1 ARG 21 H 0.01 0.17 0.17 -0.55 8.46 8.25 2jpwA1 ARG 21 HA 0.02 0.23 0.86 -0.75 4.34 4.69 2jpwA1 ARG 21 HB2 0.02 -0.01 0.15 -0.04 1.90 2.02 2jpwA1 ARG 21 HB3 0.01 0.10 0.00 -0.04 1.80 1.88 2jpwA1 ARG 21 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.56 2jpwA1 ARG 21 HG3 0.01 -0.00 -0.15 -0.04 1.67 1.49 2jpwA1 ARG 21 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 2jpwA1 ARG 21 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 2jpwA1 ARG 22 H 0.01 0.08 -0.10 -0.55 8.46 7.89 2jpwA1 ARG 22 HA 0.02 0.12 0.22 -0.75 4.34 3.95 2jpwA1 ARG 22 HB2 0.01 0.07 0.09 -0.04 1.90 2.02 2jpwA1 ARG 22 HB3 0.01 0.02 0.09 -0.04 1.80 1.87 2jpwA1 ARG 22 HG2 0.00 0.03 0.03 -0.04 1.67 1.70 2jpwA1 ARG 22 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 2jpwA1 ARG 22 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 2jpwA1 ARG 22 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 2jpwA1 ALA 25 H 0.04 0.52 0.23 -0.55 8.40 8.65 2jpwA1 ALA 25 HA 0.05 -0.04 0.29 -0.75 4.34 3.89 2jpwA1 ALA 25 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 2jpwA1 ASN 26 H 0.06 0.24 1.73 -0.55 8.53 10.02 2jpwA1 ASN 26 HA 0.05 0.13 0.58 -0.75 4.76 4.76 2jpwA1 ASN 26 HB2 0.06 0.11 0.41 -0.04 2.88 3.42 2jpwA1 ASN 26 HB3 0.05 0.01 0.10 -0.04 2.79 2.90 2jpwA1 ASN 26 HD21 0.03 0.07 0.06 -0.04 7.03 7.14 2jpwA1 ASN 26 HD22 0.02 -0.06 -0.03 -0.04 7.74 7.64 2jpwA1 TYR 27 H 0.18 0.10 -0.03 -0.55 8.29 7.98 2jpwA1 TYR 27 HA 0.02 0.14 0.48 -0.75 4.56 4.45 2jpwA1 TYR 27 HB2 0.00 0.01 0.04 -0.04 3.06 3.07 2jpwA1 TYR 27 HB3 0.02 -0.01 0.01 -0.04 2.98 2.96 2jpwA1 TYR 27 HD2 -0.00 -0.00 -0.10 -0.04 7.15 7.01 2jpwA1 TYR 27 HE2 0.00 0.01 -0.03 -0.04 6.85 6.80 2jpwA1 ARG 28 H 0.14 0.06 -0.26 -0.55 8.46 7.84 2jpwA1 ARG 28 HA 0.02 0.08 0.51 -0.75 4.34 4.20 2jpwA1 ARG 28 HB2 0.05 0.03 0.06 -0.04 1.90 2.00 2jpwA1 ARG 28 HB3 0.10 -0.04 0.07 -0.04 1.80 1.90 2jpwA1 ARG 28 HG2 0.06 -0.12 0.09 -0.04 1.67 1.67 2jpwA1 ARG 28 HG3 0.04 0.20 -0.18 -0.04 1.67 1.69 2jpwA1 ARG 28 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 2jpwA1 ARG 28 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 2jpwA1 ALA 29 H 0.05 0.24 -0.29 -0.55 8.40 7.85 2jpwA1 ALA 29 HA 0.01 0.22 0.36 -0.75 4.34 4.18 2jpwA1 ALA 29 HB3 0.04 0.08 0.12 -0.04 1.41 1.61 2jpwA1 TYR 30 H 0.08 0.15 -0.50 -0.55 8.29 7.47 2jpwA1 TYR 30 HA -0.06 0.04 0.42 -0.75 4.56 4.21 2jpwA1 TYR 30 HB2 -0.08 0.04 0.11 -0.04 3.06 3.09 2jpwA1 TYR 30 HB3 -0.22 0.09 0.08 -0.04 2.98 2.89 2jpwA1 TYR 30 HD2 -0.12 0.00 -0.06 -0.04 7.15 6.93 2jpwA1 TYR 30 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.73 2jpwA1 ALA 31 H -0.04 0.14 -0.29 -0.55 8.40 7.66 2jpwA1 ALA 31 HA -0.14 0.07 0.60 -0.75 4.34 4.11 2jpwA1 ALA 31 HB3 -0.08 -0.02 0.09 -0.04 1.41 1.36 2jpwA1 THR 32 H -0.04 0.66 0.06 -0.55 8.28 8.42 2jpwA1 THR 32 HA -0.04 0.18 0.63 -0.75 4.39 4.40 2jpwA1 THR 32 HB -0.01 -0.03 0.05 -0.04 4.32 4.28 2jpwA1 THR 32 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05