============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 8 1.040 -1.948 -6.510 -4.738 -99.200 -91.000 TRP6 8 1.020 -3.549 -6.315 -3.050 -99.200 -91.000 TYR 11 0.840 -0.269 6.654 -2.447 -99.200 -91.000 TYR 19 0.840 0.320 2.491 2.861 -99.200 -91.000 TYR 20 0.840 3.180 -3.607 -1.721 -99.200 -91.000 TYR 21 0.840 -5.606 3.188 -0.398 -99.200 -91.000 TRP 30 1.040 2.226 -0.710 7.745 -99.200 -91.000 TRP6 30 1.020 3.891 0.940 7.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jupW5 GLY 1 HA2 0.01 -0.05 0.14 -0.51 4.01 3.59 2jupW5 GLY 1 HA3 0.01 -0.03 0.16 -0.51 4.01 3.64 2jupW5 ALA 2 H 0.01 0.10 0.09 -0.55 8.40 8.05 2jupW5 ALA 2 HA 0.01 0.22 0.90 -0.75 4.34 4.72 2jupW5 ALA 2 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2jupW5 THR 3 H 0.03 0.16 0.10 -0.55 8.28 8.02 2jupW5 THR 3 HA 0.04 0.02 0.44 -0.75 4.39 4.14 2jupW5 THR 3 HB 0.08 -0.03 -0.14 -0.04 4.32 4.19 2jupW5 THR 3 HG23 0.03 -0.04 -0.01 -0.04 1.22 1.16 2jupW5 ALA 4 H 0.06 0.11 0.11 -0.55 8.40 8.13 2jupW5 ALA 4 HA 0.02 0.15 0.74 -0.75 4.34 4.50 2jupW5 ALA 4 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2jupW5 VAL 5 H 0.02 0.24 0.08 -0.55 8.24 8.03 2jupW5 VAL 5 HA 0.25 0.12 0.38 -0.75 4.13 4.13 2jupW5 VAL 5 HB 0.15 0.09 0.01 -0.04 2.12 2.33 2jupW5 VAL 5 HG13 0.00 -0.01 0.11 -0.04 0.97 1.03 2jupW5 VAL 5 HG23 0.14 0.02 -0.06 -0.04 0.95 1.02 2jupW5 SER 6 H -0.35 0.10 0.17 -0.55 8.46 7.83 2jupW5 SER 6 HA -0.52 0.16 0.56 -0.75 4.49 3.93 2jupW5 SER 6 HB2 -2.98 -0.02 -0.04 -0.04 3.95 0.86 2jupW5 SER 6 HB3 -0.76 -0.15 0.12 -0.04 3.93 3.10 2jupW5 GLU 7 H -0.57 0.10 0.05 -0.55 8.60 7.64 2jupW5 GLU 7 HA -0.34 0.18 0.67 -0.75 4.29 4.04 2jupW5 GLU 7 HB2 -0.17 -0.18 0.19 -0.04 2.09 1.90 2jupW5 GLU 7 HB3 -0.10 0.07 0.04 -0.04 1.99 1.96 2jupW5 GLU 7 HG2 -0.13 0.07 0.00 -0.04 2.34 2.24 2jupW5 GLU 7 HG3 -0.22 -0.02 0.00 -0.04 2.34 2.05 2jupW5 TRP 8 H -0.11 0.32 0.16 -0.55 7.97 7.79 2jupW5 TRP 8 HA 0.09 0.11 0.80 -0.75 4.62 4.87 2jupW5 TRP 8 HB2 0.07 0.03 0.15 -0.04 3.23 3.44 2jupW5 TRP 8 HB3 0.11 0.02 -0.04 -0.04 3.23 3.28 2jupW5 TRP 8 HD1 -0.03 0.04 0.01 -0.04 7.22 7.20 2jupW5 TRP 8 HE1 -0.04 0.44 -0.14 -0.04 10.20 10.42 2jupW5 TRP 8 HE3 0.01 0.10 -0.24 -0.04 7.59 7.42 2jupW5 TRP 8 HZ2 -0.04 0.05 -0.05 -0.04 7.44 7.36 2jupW5 TRP 8 HZ3 -0.04 -0.07 -0.12 -0.04 7.13 6.87 2jupW5 TRP 8 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.08 2jupW5 THR 9 H 0.30 0.35 0.16 -0.55 8.28 8.55 2jupW5 THR 9 HA 0.10 0.23 0.91 -0.75 4.39 4.88 2jupW5 THR 9 HB 0.03 0.04 0.04 -0.04 4.32 4.39 2jupW5 THR 9 HG23 0.19 -0.00 0.04 -0.04 1.22 1.40 2jupW5 GLU 10 H -0.09 0.17 0.11 -0.55 8.60 8.25 2jupW5 GLU 10 HA -0.23 0.24 0.81 -0.75 4.29 4.36 2jupW5 GLU 10 HB2 -0.13 -0.01 0.22 -0.04 2.09 2.13 2jupW5 GLU 10 HB3 -0.14 0.01 0.02 -0.04 1.99 1.83 2jupW5 GLU 10 HG2 -0.08 0.06 -0.13 -0.04 2.34 2.14 2jupW5 GLU 10 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.20 2jupW5 TYR 11 H -0.19 0.86 0.25 -0.55 8.29 8.65 2jupW5 TYR 11 HA -0.17 0.16 1.01 -0.75 4.56 4.81 2jupW5 TYR 11 HB2 -0.41 -0.08 -0.06 -0.04 3.06 2.46 2jupW5 TYR 11 HB3 -0.63 -0.03 0.05 -0.04 2.98 2.33 2jupW5 TYR 11 HD2 -0.17 -0.01 -0.06 -0.04 7.15 6.87 2jupW5 TYR 11 HE2 -0.16 0.00 -0.03 -0.04 6.85 6.62 2jupW5 LYS 12 H 0.01 0.21 0.07 -0.55 8.42 8.15 2jupW5 LYS 12 HA 0.05 0.05 0.89 -0.75 4.32 4.55 2jupW5 LYS 12 HB2 0.01 -0.01 0.13 -0.04 1.87 1.97 2jupW5 LYS 12 HB3 0.04 0.07 -0.01 -0.04 1.79 1.85 2jupW5 LYS 12 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2jupW5 LYS 12 HG3 -0.07 -0.09 -0.14 -0.04 1.46 1.12 2jupW5 LYS 12 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.60 2jupW5 LYS 12 HD3 -0.05 -0.00 -0.06 -0.04 1.68 1.52 2jupW5 LYS 12 HE2 -0.09 0.02 -0.11 -0.04 2.99 2.78 2jupW5 LYS 12 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.93 2jupW5 THR 13 H 0.11 0.20 0.33 -0.55 8.28 8.38 2jupW5 THR 13 HA 0.08 0.21 0.54 -0.75 4.39 4.46 2jupW5 THR 13 HB 0.08 -0.07 0.20 -0.04 4.32 4.49 2jupW5 THR 13 HG23 0.08 0.06 0.03 -0.04 1.22 1.35 2jupW5 ALA 14 H 0.07 0.20 0.17 -0.55 8.40 8.29 2jupW5 ALA 14 HA 0.05 0.18 0.47 -0.75 4.34 4.29 2jupW5 ALA 14 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2jupW5 ASP 15 H 0.13 -0.04 -0.59 -0.55 8.40 7.35 2jupW5 ASP 15 HA 0.09 0.17 0.54 -0.75 4.63 4.67 2jupW5 ASP 15 HB2 0.32 -0.07 -0.02 -0.04 2.71 2.90 2jupW5 ASP 15 HB3 0.15 0.06 0.03 -0.04 2.70 2.91 2jupW5 GLY 16 H 0.10 0.27 -0.33 -0.55 8.43 7.93 2jupW5 GLY 16 HA2 0.06 0.06 0.22 -0.51 4.01 3.84 2jupW5 GLY 16 HA3 0.06 0.14 0.54 -0.51 4.01 4.25 2jupW5 LYS 17 H 0.17 0.01 -0.05 -0.55 8.42 7.99 2jupW5 LYS 17 HA 0.13 0.23 0.87 -0.75 4.32 4.80 2jupW5 LYS 17 HB2 0.62 -0.10 -0.06 -0.04 1.87 2.29 2jupW5 LYS 17 HB3 0.39 0.06 -0.10 -0.04 1.79 2.10 2jupW5 LYS 17 HG2 0.16 0.04 -0.50 -0.04 1.46 1.12 2jupW5 LYS 17 HG3 0.13 -0.02 -0.13 -0.04 1.46 1.39 2jupW5 LYS 17 HD2 0.09 0.17 -0.01 -0.04 1.69 1.90 2jupW5 LYS 17 HD3 0.04 0.02 -0.10 -0.04 1.68 1.60 2jupW5 LYS 17 HE2 0.17 -0.02 -0.03 -0.04 2.99 3.07 2jupW5 LYS 17 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 2jupW5 THR 18 H 0.10 0.18 0.06 -0.55 8.28 8.07 2jupW5 THR 18 HA -0.03 0.05 0.63 -0.75 4.39 4.28 2jupW5 THR 18 HB -0.04 -0.01 0.20 -0.04 4.32 4.43 2jupW5 THR 18 HG23 -0.29 0.01 -0.12 -0.04 1.22 0.78 2jupW5 TYR 19 H 0.03 0.17 0.13 -0.55 8.29 8.07 2jupW5 TYR 19 HA -0.07 0.60 0.91 -0.75 4.56 5.24 2jupW5 TYR 19 HB2 -0.66 -0.11 0.10 -0.04 3.06 2.35 2jupW5 TYR 19 HB3 -0.24 -0.01 0.32 -0.04 2.98 3.01 2jupW5 TYR 19 HD2 -0.23 0.21 0.11 -0.04 7.15 7.19 2jupW5 TYR 19 HE2 -0.15 -0.10 0.01 -0.04 6.85 6.57 2jupW5 TYR 20 H 0.42 0.73 0.35 -0.55 8.29 9.23 2jupW5 TYR 20 HA -0.02 0.28 1.02 -0.75 4.56 5.08 2jupW5 TYR 20 HB2 -0.01 -0.10 -0.01 -0.04 3.06 2.91 2jupW5 TYR 20 HB3 0.11 -0.05 -0.03 -0.04 2.98 2.97 2jupW5 TYR 20 HD2 0.06 0.10 -0.29 -0.04 7.15 6.98 2jupW5 TYR 20 HE2 0.02 -0.09 -0.14 -0.04 6.85 6.60 2jupW5 TYR 21 H 0.19 0.22 0.12 -0.55 8.29 8.27 2jupW5 TYR 21 HA 0.12 0.15 1.18 -0.75 4.56 5.26 2jupW5 TYR 21 HB2 -0.26 0.02 -0.05 -0.04 3.06 2.74 2jupW5 TYR 21 HB3 0.11 -0.05 0.07 -0.04 2.98 3.06 2jupW5 TYR 21 HD2 0.06 -0.06 -0.22 -0.04 7.15 6.89 2jupW5 TYR 21 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.70 2jupW5 ASN 22 H -0.31 0.86 0.34 -0.55 8.53 8.87 2jupW5 ASN 22 HA 0.28 0.32 0.57 -0.75 4.76 5.18 2jupW5 ASN 22 HB2 -0.01 -0.18 0.24 -0.04 2.88 2.90 2jupW5 ASN 22 HB3 0.23 -0.13 0.05 -0.04 2.79 2.90 2jupW5 ASN 22 HD21 0.26 -0.22 -0.45 -0.04 7.03 6.58 2jupW5 ASN 22 HD22 0.13 0.05 -0.34 -0.04 7.74 7.55 2jupW5 ASN 23 H -0.02 0.65 0.36 -0.55 8.53 8.97 2jupW5 ASN 23 HA 0.05 0.18 0.82 -0.75 4.76 5.05 2jupW5 ASN 23 HB2 0.08 0.04 0.09 -0.04 2.88 3.05 2jupW5 ASN 23 HB3 -0.05 -0.04 0.15 -0.04 2.79 2.81 2jupW5 ASN 23 HD21 -0.04 -0.03 0.09 -0.04 7.03 7.01 2jupW5 ASN 23 HD22 -0.01 0.02 0.08 -0.04 7.74 7.79 2jupW5 ARG 24 H -0.11 -0.02 -0.42 -0.55 8.46 7.36 2jupW5 ARG 24 HA -0.14 0.12 0.44 -0.75 4.34 4.01 2jupW5 ARG 24 HB2 -0.22 -0.02 0.11 -0.04 1.90 1.73 2jupW5 ARG 24 HB3 -0.00 -0.16 0.14 -0.04 1.80 1.73 2jupW5 ARG 24 HG2 -0.02 0.07 -0.13 -0.04 1.67 1.55 2jupW5 ARG 24 HG3 -0.09 0.06 -0.00 -0.04 1.67 1.59 2jupW5 ARG 24 HD2 0.08 -0.01 0.01 -0.04 3.22 3.26 2jupW5 ARG 24 HD3 0.10 -0.03 -0.00 -0.04 3.22 3.25 2jupW5 THR 25 H -0.01 0.07 -0.03 -0.55 8.28 7.76 2jupW5 THR 25 HA -0.01 0.27 0.80 -0.75 4.39 4.70 2jupW5 THR 25 HB -0.00 -0.01 0.02 -0.04 4.32 4.29 2jupW5 THR 25 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 2jupW5 LEU 26 H -0.03 0.00 -0.75 -0.55 8.37 7.05 2jupW5 LEU 26 HA -0.10 0.25 0.42 -0.75 4.35 4.17 2jupW5 LEU 26 HB2 0.02 0.27 0.46 -0.04 1.64 2.34 2jupW5 LEU 26 HB3 0.05 -0.04 0.14 -0.04 1.64 1.75 2jupW5 LEU 26 HG 0.04 0.00 -0.23 -0.04 1.64 1.41 2jupW5 LEU 26 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.93 2jupW5 LEU 26 HD23 0.17 0.00 0.02 -0.04 0.89 1.05 2jupW5 GLU 27 H -0.22 0.46 0.26 -0.55 8.60 8.56 2jupW5 GLU 27 HA -0.08 0.25 0.87 -0.75 4.29 4.58 2jupW5 GLU 27 HB2 0.01 -0.00 -0.14 -0.04 2.09 1.92 2jupW5 GLU 27 HB3 0.06 -0.13 0.02 -0.04 1.99 1.90 2jupW5 GLU 27 HG2 0.06 -0.05 0.01 -0.04 2.34 2.31 2jupW5 GLU 27 HG3 0.03 0.19 0.01 -0.04 2.34 2.52 2jupW5 SER 28 H -0.03 0.21 0.21 -0.55 8.46 8.31 2jupW5 SER 28 HA 0.05 0.17 1.03 -0.75 4.49 4.98 2jupW5 SER 28 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.97 2jupW5 SER 28 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 2jupW5 THR 29 H 0.28 0.81 0.33 -0.55 8.28 9.15 2jupW5 THR 29 HA 0.06 0.07 0.83 -0.75 4.39 4.59 2jupW5 THR 29 HB -0.06 0.21 -0.08 -0.04 4.32 4.35 2jupW5 THR 29 HG23 -0.14 -0.03 -0.14 -0.04 1.22 0.87 2jupW5 TRP 30 H 0.24 0.11 0.12 -0.55 7.97 7.90 2jupW5 TRP 30 HA 0.08 0.07 0.52 -0.75 4.62 4.54 2jupW5 TRP 30 HB2 -0.00 -0.01 0.18 -0.04 3.23 3.35 2jupW5 TRP 30 HB3 0.02 0.04 0.01 -0.04 3.23 3.26 2jupW5 TRP 30 HD1 -0.07 0.01 -0.01 -0.04 7.22 7.11 2jupW5 TRP 30 HE1 -0.12 0.02 -0.03 -0.04 10.20 10.03 2jupW5 TRP 30 HE3 0.03 0.03 -0.14 -0.04 7.59 7.46 2jupW5 TRP 30 HZ2 -0.11 0.01 -0.02 -0.04 7.44 7.28 2jupW5 TRP 30 HZ3 0.01 -0.07 -0.08 -0.04 7.13 6.96 2jupW5 TRP 30 HH2 -0.04 -0.05 -0.02 -0.04 7.19 7.04 2jupW5 GLU 31 H 0.30 0.02 0.05 -0.55 8.60 8.43 2jupW5 GLU 31 HA 0.41 0.42 0.95 -0.75 4.29 5.31 2jupW5 GLU 31 HB2 0.13 0.00 0.04 -0.04 2.09 2.22 2jupW5 GLU 31 HB3 0.15 -0.10 0.17 -0.04 1.99 2.17 2jupW5 GLU 31 HG2 0.21 0.08 -0.01 -0.04 2.34 2.58 2jupW5 GLU 31 HG3 0.28 -0.11 -0.26 -0.04 2.34 2.21 2jupW5 LYS 32 H 0.14 0.10 0.08 -0.55 8.42 8.18 2jupW5 LYS 32 HA -0.73 0.07 0.25 -0.75 4.32 3.15 2jupW5 LYS 32 HB2 -0.07 -0.04 0.12 -0.04 1.87 1.84 2jupW5 LYS 32 HB3 -0.19 0.06 0.00 -0.04 1.79 1.62 2jupW5 LYS 32 HG2 0.05 0.05 0.04 -0.04 1.46 1.56 2jupW5 LYS 32 HG3 0.10 -0.05 0.11 -0.04 1.46 1.57 2jupW5 LYS 32 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2jupW5 LYS 32 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 2jupW5 LYS 32 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2jupW5 LYS 32 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 2jupW5 PRO 33 HA -0.42 0.05 0.40 -0.51 4.44 3.96 2jupW5 PRO 33 HB2 -1.38 -0.05 -0.20 -0.04 2.28 0.61 2jupW5 PRO 33 HB3 -1.29 -0.02 0.01 -0.04 2.02 0.67 2jupW5 PRO 33 HG2 -2.04 0.05 -0.08 -0.04 2.03 -0.08 2jupW5 PRO 33 HG3 -0.93 0.06 -0.04 -0.04 2.03 1.08 2jupW5 PRO 33 HD2 -1.33 0.09 0.08 -0.04 3.68 2.47 2jupW5 PRO 33 HD3 -1.36 0.24 -0.15 -0.04 3.65 2.35 2jupW5 GLN 34 H -0.21 0.15 0.15 -0.55 8.47 8.02 2jupW5 GLN 34 HA -0.09 0.16 0.50 -0.75 4.36 4.17 2jupW5 GLN 34 HB2 -0.03 -0.06 0.15 -0.04 2.15 2.17 2jupW5 GLN 34 HB3 -0.02 0.06 0.04 -0.04 2.02 2.05 2jupW5 GLN 34 HG2 -0.06 -0.03 0.12 -0.04 2.40 2.39 2jupW5 GLN 34 HG3 -0.02 0.03 0.06 -0.04 2.39 2.42 2jupW5 GLN 34 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2jupW5 GLN 34 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2jupW5 GLU 35 H -0.08 0.08 -0.20 -0.55 8.60 7.86 2jupW5 GLU 35 HA 0.09 0.16 0.40 -0.75 4.29 4.18 2jupW5 GLU 35 HB2 0.73 -0.08 0.02 -0.04 2.09 2.72 2jupW5 GLU 35 HB3 0.29 0.10 -0.20 -0.04 1.99 2.13 2jupW5 GLU 35 HG2 0.15 -0.12 -0.01 -0.04 2.34 2.32 2jupW5 GLU 35 HG3 0.20 0.13 0.04 -0.04 2.34 2.68 2jupW5 LEU 36 H -0.22 0.38 -1.08 -0.55 8.37 6.91 2jupW5 LEU 36 HA -0.05 0.12 0.63 -0.75 4.35 4.29 2jupW5 LEU 36 HB2 -0.64 -0.07 -0.06 -0.04 1.64 0.84 2jupW5 LEU 36 HB3 -0.25 0.06 -0.13 -0.04 1.64 1.29 2jupW5 LEU 36 HG -0.51 -0.08 -0.01 -0.04 1.64 1.00 2jupW5 LEU 36 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.86 2jupW5 LEU 36 HD23 -0.63 0.00 -0.02 -0.04 0.89 0.20 2jupW5 LYS 37 H -0.05 0.17 -0.24 -0.55 8.42 7.74 2jupW5 LYS 37 HA 0.01 0.23 0.60 -0.75 4.32 4.41 2jupW5 LYS 37 HB2 -0.02 0.05 0.06 -0.04 1.87 1.91 2jupW5 LYS 37 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2jupW5 LYS 37 HG2 -0.03 0.01 -0.16 -0.04 1.46 1.23 2jupW5 LYS 37 HG3 -0.08 -0.12 -0.26 -0.04 1.46 0.96 2jupW5 LYS 37 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 2jupW5 LYS 37 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 2jupW5 LYS 37 HE2 -0.05 -0.05 0.00 -0.04 2.99 2.85 2jupW5 LYS 37 HE3 -0.09 0.17 0.04 -0.04 2.99 3.07