============================================================================= 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 9 1.040 -3.099 -9.756 -3.014 -99.200 -91.000 TRP6 9 1.020 -1.539 -8.069 -2.507 -99.200 -91.000 TYR 20 0.840 -3.041 0.640 0.594 -99.200 -91.000 TYR 21 0.840 -4.217 -2.559 -6.425 -99.200 -91.000 HIS 24 0.900 -8.471 -7.722 4.035 -99.200 -91.000 TRP 31 1.040 2.692 2.159 -2.541 -99.200 -91.000 TRP6 31 1.020 1.833 2.994 -0.510 -99.200 -91.000 HIS 32 0.900 4.781 -3.644 -6.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr3A12 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.61 1wr3A12 GLY 1 HA3 0.00 -0.00 0.17 -0.51 4.01 3.67 1wr3A12 SER 2 H -0.00 0.08 0.11 -0.55 8.46 8.10 1wr3A12 SER 2 HA -0.00 0.14 0.52 -0.75 4.49 4.40 1wr3A12 SER 2 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.98 1wr3A12 SER 2 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1wr3A12 PRO 3 HA -0.02 0.03 0.37 -0.51 4.44 4.31 1wr3A12 PRO 3 HB2 -0.02 0.06 0.02 -0.04 2.28 2.29 1wr3A12 PRO 3 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.01 1wr3A12 PRO 3 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1wr3A12 PRO 3 HG3 -0.01 0.01 0.07 -0.04 2.03 2.07 1wr3A12 PRO 3 HD2 -0.01 0.05 0.06 -0.04 3.68 3.74 1wr3A12 PRO 3 HD3 -0.01 0.04 0.18 -0.04 3.65 3.82 1wr3A12 PRO 4 HA -0.07 0.03 0.38 -0.51 4.44 4.27 1wr3A12 PRO 4 HB2 -0.12 0.03 0.01 -0.04 2.28 2.16 1wr3A12 PRO 4 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.90 1wr3A12 PRO 4 HG2 -0.10 0.23 -0.14 -0.04 2.03 1.97 1wr3A12 PRO 4 HG3 -0.05 -0.04 -0.04 -0.04 2.03 1.85 1wr3A12 PRO 4 HD2 -0.04 0.03 -0.72 -0.04 3.68 2.92 1wr3A12 PRO 4 HD3 -0.03 0.02 -0.03 -0.04 3.65 3.56 1wr3A12 LEU 5 H -0.07 0.31 -0.77 -0.55 8.37 7.30 1wr3A12 LEU 5 HA -0.24 0.12 0.83 -0.75 4.35 4.30 1wr3A12 LEU 5 HB2 -0.07 0.24 0.13 -0.04 1.64 1.90 1wr3A12 LEU 5 HB3 0.03 0.05 -0.01 -0.04 1.64 1.68 1wr3A12 LEU 5 HG -0.18 -0.09 -0.04 -0.04 1.64 1.29 1wr3A12 LEU 5 HD13 -0.62 -0.01 -0.11 -0.04 0.93 0.16 1wr3A12 LEU 5 HD23 0.06 0.02 -0.30 -0.04 0.89 0.63 1wr3A12 PRO 6 HA 0.04 0.10 0.46 -0.51 4.44 4.54 1wr3A12 PRO 6 HB2 0.45 -0.03 -0.04 -0.04 2.28 2.63 1wr3A12 PRO 6 HB3 0.09 0.00 0.10 -0.04 2.02 2.18 1wr3A12 PRO 6 HG2 -0.34 -0.02 0.03 -0.04 2.03 1.65 1wr3A12 PRO 6 HG3 -0.14 0.07 0.02 -0.04 2.03 1.93 1wr3A12 PRO 6 HD2 -0.63 -0.01 0.17 -0.04 3.68 3.16 1wr3A12 PRO 6 HD3 -0.37 0.27 0.25 -0.04 3.65 3.76 1wr3A12 PRO 7 HA 0.05 0.06 0.39 -0.51 4.44 4.43 1wr3A12 PRO 7 HB2 0.04 -0.02 0.11 -0.04 2.28 2.37 1wr3A12 PRO 7 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1wr3A12 PRO 7 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 1wr3A12 PRO 7 HG3 0.03 0.08 0.12 -0.04 2.03 2.22 1wr3A12 PRO 7 HD2 0.09 0.06 0.20 -0.04 3.68 4.00 1wr3A12 PRO 7 HD3 0.05 0.20 0.24 -0.04 3.65 4.10 1wr3A12 GLY 8 H -0.00 0.23 0.17 -0.55 8.43 8.27 1wr3A12 GLY 8 HA2 -0.08 0.03 0.41 -0.51 4.01 3.86 1wr3A12 GLY 8 HA3 -0.12 0.05 0.84 -0.51 4.01 4.27 1wr3A12 TRP 9 H 0.19 0.54 -0.33 -0.55 7.97 7.82 1wr3A12 TRP 9 HA -0.03 -0.01 0.35 -0.75 4.62 4.18 1wr3A12 TRP 9 HB2 -0.07 0.31 0.05 -0.04 3.23 3.49 1wr3A12 TRP 9 HB3 -0.05 -0.02 -0.15 -0.04 3.23 2.98 1wr3A12 TRP 9 HD1 -0.04 0.08 -0.22 -0.04 7.22 6.99 1wr3A12 TRP 9 HE1 -0.03 -0.00 -0.03 -0.04 10.20 10.10 1wr3A12 TRP 9 HE3 0.06 -0.04 -0.51 -0.04 7.59 7.06 1wr3A12 TRP 9 HZ2 -0.03 -0.01 0.01 -0.04 7.44 7.37 1wr3A12 TRP 9 HZ3 0.04 0.44 0.08 -0.04 7.13 7.65 1wr3A12 TRP 9 HH2 -0.05 -0.07 0.02 -0.04 7.19 7.05 1wr3A12 GLU 10 H 0.12 0.67 0.26 -0.55 8.60 9.11 1wr3A12 GLU 10 HA 0.01 0.18 0.90 -0.75 4.29 4.63 1wr3A12 GLU 10 HB2 -0.35 0.00 -0.04 -0.04 2.09 1.66 1wr3A12 GLU 10 HB3 -0.04 0.03 0.13 -0.04 1.99 2.06 1wr3A12 GLU 10 HG2 -0.00 0.05 -0.47 -0.04 2.34 1.88 1wr3A12 GLU 10 HG3 -0.03 0.00 -0.00 -0.04 2.34 2.27 1wr3A12 GLU 11 H 0.08 0.19 0.07 -0.55 8.60 8.39 1wr3A12 GLU 11 HA 0.15 0.13 0.85 -0.75 4.29 4.67 1wr3A12 GLU 11 HB2 0.51 0.02 0.02 -0.04 2.09 2.60 1wr3A12 GLU 11 HB3 0.15 0.04 0.08 -0.04 1.99 2.22 1wr3A12 GLU 11 HG2 0.02 -0.02 -0.42 -0.04 2.34 1.88 1wr3A12 GLU 11 HG3 0.12 -0.01 -0.08 -0.04 2.34 2.33 1wr3A12 LYS 12 H -0.36 0.82 0.40 -0.55 8.42 8.72 1wr3A12 LYS 12 HA -0.10 0.17 0.78 -0.75 4.32 4.41 1wr3A12 LYS 12 HB2 -0.66 0.01 -0.10 -0.04 1.87 1.08 1wr3A12 LYS 12 HB3 -0.25 -0.06 0.04 -0.04 1.79 1.47 1wr3A12 LYS 12 HG2 -0.04 0.04 0.03 -0.04 1.46 1.44 1wr3A12 LYS 12 HG3 -0.07 0.02 -0.30 -0.04 1.46 1.07 1wr3A12 LYS 12 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1wr3A12 LYS 12 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1wr3A12 LYS 12 HE2 0.08 0.03 -0.09 -0.04 2.99 2.97 1wr3A12 LYS 12 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 1wr3A12 VAL 13 H 0.00 0.22 0.13 -0.55 8.24 8.04 1wr3A12 VAL 13 HA 0.19 0.18 0.76 -0.75 4.13 4.51 1wr3A12 VAL 13 HB 0.03 0.07 -0.23 -0.04 2.12 1.95 1wr3A12 VAL 13 HG13 0.07 -0.04 -0.16 -0.04 0.97 0.79 1wr3A12 VAL 13 HG23 0.07 -0.00 -0.56 -0.04 0.95 0.41 1wr3A12 ASP 14 H 0.38 0.79 0.08 -0.55 8.40 9.11 1wr3A12 ASP 14 HA 0.25 0.17 0.96 -0.75 4.63 5.25 1wr3A12 ASP 14 HB2 0.19 0.06 0.04 -0.04 2.71 2.96 1wr3A12 ASP 14 HB3 0.21 -0.01 0.14 -0.04 2.70 3.00 1wr3A12 ASN 15 H 0.09 0.24 0.15 -0.55 8.53 8.47 1wr3A12 ASN 15 HA 0.03 0.08 0.31 -0.75 4.76 4.43 1wr3A12 ASN 15 HB2 0.01 -0.02 -0.14 -0.04 2.88 2.69 1wr3A12 ASN 15 HB3 -0.02 0.07 0.10 -0.04 2.79 2.90 1wr3A12 ASN 15 HD21 -0.02 0.01 0.03 -0.04 7.03 7.02 1wr3A12 ASN 15 HD22 -0.04 0.00 0.03 -0.04 7.74 7.70 1wr3A12 LEU 16 H 0.07 0.08 -0.62 -0.55 8.37 7.34 1wr3A12 LEU 16 HA 0.04 0.02 0.08 -0.75 4.35 3.73 1wr3A12 LEU 16 HB2 0.02 0.17 -0.26 -0.04 1.64 1.52 1wr3A12 LEU 16 HB3 0.02 0.02 0.17 -0.04 1.64 1.81 1wr3A12 LEU 16 HG 0.03 -0.05 -0.07 -0.04 1.64 1.51 1wr3A12 LEU 16 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.80 1wr3A12 LEU 16 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1wr3A12 GLY 17 H 0.03 0.26 -0.57 -0.55 8.43 7.60 1wr3A12 GLY 17 HA2 -0.01 0.20 0.89 -0.51 4.01 4.58 1wr3A12 GLY 17 HA3 -0.03 0.05 0.19 -0.51 4.01 3.71 1wr3A12 ARG 18 H -0.01 0.54 0.17 -0.55 8.46 8.60 1wr3A12 ARG 18 HA -0.06 0.19 0.62 -0.75 4.34 4.33 1wr3A12 ARG 18 HB2 -0.19 -0.06 0.14 -0.04 1.90 1.75 1wr3A12 ARG 18 HB3 -0.50 0.06 0.05 -0.04 1.80 1.37 1wr3A12 ARG 18 HG2 -0.28 0.01 0.03 -0.04 1.67 1.39 1wr3A12 ARG 18 HG3 -0.12 0.24 0.17 -0.04 1.67 1.93 1wr3A12 ARG 18 HD2 -0.38 -0.07 -0.02 -0.04 3.22 2.71 1wr3A12 ARG 18 HD3 -1.70 0.01 0.01 -0.04 3.22 1.50 1wr3A12 THR 19 H 0.04 0.37 0.20 -0.55 8.28 8.35 1wr3A12 THR 19 HA 0.08 0.05 0.79 -0.75 4.39 4.55 1wr3A12 THR 19 HB -0.04 0.01 0.16 -0.04 4.32 4.40 1wr3A12 THR 19 HG23 -0.03 0.05 -0.04 -0.04 1.22 1.17 1wr3A12 TYR 20 H 0.13 0.22 0.23 -0.55 8.29 8.31 1wr3A12 TYR 20 HA -0.26 0.20 0.96 -0.75 4.56 4.71 1wr3A12 TYR 20 HB2 -0.08 0.07 -0.36 -0.04 3.06 2.65 1wr3A12 TYR 20 HB3 0.52 -0.03 -0.23 -0.04 2.98 3.20 1wr3A12 TYR 20 HD2 0.08 0.16 -0.23 -0.04 7.15 7.12 1wr3A12 TYR 20 HE2 0.05 -0.01 -0.43 -0.04 6.85 6.41 1wr3A12 TYR 21 H 0.13 0.56 0.24 -0.55 8.29 8.67 1wr3A12 TYR 21 HA 0.00 0.24 1.02 -0.75 4.56 5.07 1wr3A12 TYR 21 HB2 0.04 -0.05 0.11 -0.04 3.06 3.12 1wr3A12 TYR 21 HB3 0.18 0.02 -0.11 -0.04 2.98 3.03 1wr3A12 TYR 21 HD2 -0.05 -0.09 -0.05 -0.04 7.15 6.91 1wr3A12 TYR 21 HE2 -0.01 0.02 -0.13 -0.04 6.85 6.69 1wr3A12 VAL 22 H 0.15 0.99 0.30 -0.55 8.24 9.13 1wr3A12 VAL 22 HA 0.16 0.25 0.98 -0.75 4.13 4.77 1wr3A12 VAL 22 HB 0.26 -0.05 -0.10 -0.04 2.12 2.18 1wr3A12 VAL 22 HG13 0.06 0.05 0.04 -0.04 0.97 1.09 1wr3A12 VAL 22 HG23 0.05 0.01 -0.24 -0.04 0.95 0.74 1wr3A12 ASN 23 H -0.60 0.47 0.16 -0.55 8.53 8.01 1wr3A12 ASN 23 HA -0.92 0.15 0.44 -0.75 4.76 3.68 1wr3A12 ASN 23 HB2 -2.36 0.20 0.15 -0.04 2.88 0.82 1wr3A12 ASN 23 HB3 -0.69 -0.36 0.18 -0.04 2.79 1.89 1wr3A12 ASN 23 HD21 -0.60 0.06 0.02 -0.04 7.03 6.47 1wr3A12 ASN 23 HD22 -0.31 0.11 0.01 -0.04 7.74 7.51 1wr3A12 HIS 24 H -0.17 0.56 0.22 -0.55 8.41 8.46 1wr3A12 HIS 24 HA -0.13 0.17 0.71 -0.75 4.63 4.61 1wr3A12 HIS 24 HB2 -0.10 0.05 0.27 -0.04 3.26 3.45 1wr3A12 HIS 24 HB3 -0.08 -0.03 0.05 -0.04 3.20 3.10 1wr3A12 HIS 24 HD2 -0.08 0.05 -0.27 -0.04 6.97 6.62 1wr3A12 HIS 24 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.65 1wr3A12 ASN 25 H -0.16 0.00 0.05 -0.55 8.53 7.88 1wr3A12 ASN 25 HA -0.06 0.21 0.59 -0.75 4.76 4.76 1wr3A12 ASN 25 HB2 -0.05 0.05 0.06 -0.04 2.88 2.90 1wr3A12 ASN 25 HB3 -0.09 -0.03 0.13 -0.04 2.79 2.76 1wr3A12 ASN 25 HD21 -0.15 0.01 0.05 -0.04 7.03 6.90 1wr3A12 ASN 25 HD22 -0.07 0.02 -0.05 -0.04 7.74 7.59 1wr3A12 ASN 26 H -0.25 -0.14 -0.14 -0.55 8.53 7.46 1wr3A12 ASN 26 HA -0.10 0.29 0.84 -0.75 4.76 5.04 1wr3A12 ASN 26 HB2 -0.14 0.00 -0.04 -0.04 2.88 2.67 1wr3A12 ASN 26 HB3 -0.21 -0.12 -0.02 -0.04 2.79 2.40 1wr3A12 ASN 26 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 1wr3A12 ASN 26 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1wr3A12 ARG 27 H -0.24 -0.14 -0.37 -0.55 8.46 7.16 1wr3A12 ARG 27 HA -0.17 0.52 0.33 -0.75 4.34 4.27 1wr3A12 ARG 27 HB2 -0.09 0.09 0.07 -0.04 1.90 1.93 1wr3A12 ARG 27 HB3 -0.09 -0.05 0.12 -0.04 1.80 1.74 1wr3A12 ARG 27 HG2 -0.12 0.05 -0.28 -0.04 1.67 1.28 1wr3A12 ARG 27 HG3 -0.09 0.02 -0.42 -0.04 1.67 1.14 1wr3A12 ARG 27 HD2 -0.10 -0.04 -0.01 -0.04 3.22 3.02 1wr3A12 ARG 27 HD3 -0.13 0.05 -0.02 -0.04 3.22 3.07 1wr3A12 SER 28 H -0.30 -0.07 -0.27 -0.55 8.46 7.28 1wr3A12 SER 28 HA -0.07 0.14 0.73 -0.75 4.49 4.54 1wr3A12 SER 28 HB2 0.06 -0.03 0.12 -0.04 3.95 4.06 1wr3A12 SER 28 HB3 0.05 0.04 0.04 -0.04 3.93 4.02 1wr3A12 THR 29 H -0.10 0.22 0.09 -0.55 8.28 7.93 1wr3A12 THR 29 HA 0.07 0.23 0.71 -0.75 4.39 4.65 1wr3A12 THR 29 HB -0.55 -0.03 0.13 -0.04 4.32 3.82 1wr3A12 THR 29 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1wr3A12 GLN 30 H 0.16 0.47 0.03 -0.55 8.47 8.58 1wr3A12 GLN 30 HA -0.53 0.18 0.93 -0.75 4.36 4.19 1wr3A12 GLN 30 HB2 -0.17 -0.08 0.00 -0.04 2.15 1.86 1wr3A12 GLN 30 HB3 -0.01 0.03 -0.07 -0.04 2.02 1.93 1wr3A12 GLN 30 HG2 0.31 0.12 0.04 -0.04 2.40 2.83 1wr3A12 GLN 30 HG3 -0.17 -0.10 -0.12 -0.04 2.39 1.96 1wr3A12 GLN 30 HE21 0.11 0.03 -0.06 -0.04 6.97 7.01 1wr3A12 GLN 30 HE22 0.21 -0.04 -0.08 -0.04 7.69 7.73 1wr3A12 TRP 31 H -0.47 0.21 0.15 -0.55 7.97 7.32 1wr3A12 TRP 31 HA 0.05 0.10 0.82 -0.75 4.62 4.84 1wr3A12 TRP 31 HB2 0.05 0.05 0.04 -0.04 3.23 3.33 1wr3A12 TRP 31 HB3 0.06 0.06 -0.13 -0.04 3.23 3.18 1wr3A12 TRP 31 HD1 0.10 0.01 0.00 -0.04 7.22 7.29 1wr3A12 TRP 31 HE1 0.02 0.01 0.03 -0.04 10.20 10.22 1wr3A12 TRP 31 HE3 -0.08 0.07 -0.14 -0.04 7.59 7.40 1wr3A12 TRP 31 HZ2 -0.05 -0.00 0.02 -0.04 7.44 7.35 1wr3A12 TRP 31 HZ3 -0.40 -0.07 -0.01 -0.04 7.13 6.61 1wr3A12 TRP 31 HH2 -0.16 -0.02 -0.00 -0.04 7.19 6.97 1wr3A12 HIS 32 H 0.08 -0.00 -0.32 -0.55 8.41 7.62 1wr3A12 HIS 32 HA 0.18 0.25 0.75 -0.75 4.63 5.05 1wr3A12 HIS 32 HB2 0.10 0.05 0.14 -0.04 3.26 3.51 1wr3A12 HIS 32 HB3 0.19 -0.08 -0.01 -0.04 3.20 3.26 1wr3A12 HIS 32 HD2 0.03 0.10 -0.04 -0.04 6.97 7.02 1wr3A12 HIS 32 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.69 1wr3A12 ARG 33 H 0.14 -0.00 -0.44 -0.55 8.46 7.61 1wr3A12 ARG 33 HA -0.10 0.05 0.28 -0.75 4.34 3.82 1wr3A12 ARG 33 HB2 0.15 -0.03 -0.35 -0.04 1.90 1.63 1wr3A12 ARG 33 HB3 -0.06 0.07 0.06 -0.04 1.80 1.83 1wr3A12 ARG 33 HG2 -0.35 0.09 -0.13 -0.04 1.67 1.24 1wr3A12 ARG 33 HG3 -0.85 -0.01 -0.02 -0.04 1.67 0.74 1wr3A12 ARG 33 HD2 -0.44 0.02 -0.08 -0.04 3.22 2.68 1wr3A12 ARG 33 HD3 -0.00 -0.02 -0.10 -0.04 3.22 3.06 1wr3A12 PRO 34 HA -0.34 -0.02 0.51 -0.51 4.44 4.08 1wr3A12 PRO 34 HB2 -0.65 0.09 0.00 -0.04 2.28 1.68 1wr3A12 PRO 34 HB3 -0.90 -0.04 0.08 -0.04 2.02 1.12 1wr3A12 PRO 34 HG2 -1.16 0.10 0.12 -0.04 2.03 1.05 1wr3A12 PRO 34 HG3 -3.48 -0.01 0.05 -0.04 2.03 -1.46 1wr3A12 PRO 34 HD2 -0.80 0.13 0.16 -0.04 3.68 3.12 1wr3A12 PRO 34 HD3 -0.94 0.08 0.10 -0.04 3.65 2.85 1wr3A12 SER 35 H -0.09 0.07 0.21 -0.55 8.46 8.10 1wr3A12 SER 35 HA -0.10 0.11 0.52 -0.75 4.49 4.27 1wr3A12 SER 35 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.84 1wr3A12 SER 35 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 1wr3A12 LEU 36 H -0.07 0.19 0.08 -0.55 8.37 8.02 1wr3A12 LEU 36 HA -0.04 0.23 0.72 -0.75 4.35 4.50 1wr3A12 LEU 36 HB2 -0.06 0.01 0.06 -0.04 1.64 1.61 1wr3A12 LEU 36 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 1wr3A12 LEU 36 HG -0.15 0.10 -0.41 -0.04 1.64 1.15 1wr3A12 LEU 36 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.75 1wr3A12 LEU 36 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.70