============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 -2.617 -0.434 6.872 -99.200 -91.000 TYR 3 0.840 -5.665 -5.927 0.846 -99.200 -91.000 HIS 8 0.900 -6.529 1.411 6.164 -99.200 -91.000 TRP 18 1.040 -4.220 8.524 0.683 -99.200 -91.000 TRP6 18 1.020 -3.441 7.834 -1.423 -99.200 -91.000 PHE 22 1.000 5.491 9.812 1.098 -99.200 -91.000 HIS 27 0.900 9.620 2.148 3.672 -99.200 -91.000 PHE 36 1.000 11.678 -3.077 -10.848 -99.200 -91.000 TRP 37 1.040 5.145 -9.739 -5.999 -99.200 -91.000 TRP6 37 1.020 3.088 -8.583 -6.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A12 LYS 1 HA -0.03 -0.07 0.23 -0.75 4.32 3.69 1cw6A12 LYS 1 HB2 -0.22 0.06 -0.05 -0.04 1.87 1.62 1cw6A12 LYS 1 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 1cw6A12 LYS 1 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 1cw6A12 LYS 1 HG3 -0.11 -0.13 0.13 -0.04 1.46 1.31 1cw6A12 LYS 1 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 1cw6A12 LYS 1 HD3 0.00 0.11 0.10 -0.04 1.68 1.85 1cw6A12 LYS 1 HE2 0.09 -0.17 0.10 -0.04 2.99 2.98 1cw6A12 LYS 1 HE3 0.03 -0.02 0.02 -0.04 2.99 2.99 1cw6A12 TYR 2 H 0.07 0.10 0.11 -0.55 8.29 8.01 1cw6A12 TYR 2 HA 0.03 0.12 0.54 -0.75 4.56 4.49 1cw6A12 TYR 2 HB2 -0.10 0.07 0.12 -0.04 3.06 3.11 1cw6A12 TYR 2 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.82 1cw6A12 TYR 2 HD2 -0.17 0.03 -0.07 -0.04 7.15 6.90 1cw6A12 TYR 2 HE2 -0.44 0.00 -0.06 -0.04 6.85 6.31 1cw6A12 TYR 3 H -0.20 0.11 0.18 -0.55 8.29 7.82 1cw6A12 TYR 3 HA -0.02 0.27 0.82 -0.75 4.56 4.88 1cw6A12 TYR 3 HB2 -0.16 0.15 0.22 -0.04 3.06 3.23 1cw6A12 TYR 3 HB3 -0.08 -0.01 0.21 -0.04 2.98 3.07 1cw6A12 TYR 3 HD2 -0.06 0.07 -0.01 -0.04 7.15 7.11 1cw6A12 TYR 3 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.75 1cw6A12 GLY 4 H 0.17 0.12 -0.37 -0.55 8.43 7.81 1cw6A12 GLY 4 HA2 0.14 -0.01 0.28 -0.51 4.01 3.91 1cw6A12 GLY 4 HA3 0.04 0.15 0.29 -0.51 4.01 3.98 1cw6A12 ASN 5 H -0.01 -0.19 -0.94 -0.55 8.53 6.84 1cw6A12 ASN 5 HA -0.03 0.17 0.59 -0.75 4.76 4.74 1cw6A12 ASN 5 HB2 -0.04 0.23 -0.05 -0.04 2.88 2.98 1cw6A12 ASN 5 HB3 -0.08 -0.05 0.16 -0.04 2.79 2.78 1cw6A12 ASN 5 HD21 -0.07 0.02 -0.03 -0.04 7.03 6.91 1cw6A12 ASN 5 HD22 -0.09 0.01 -0.02 -0.04 7.74 7.60 1cw6A12 GLY 6 H 0.08 0.18 -0.17 -0.55 8.43 7.97 1cw6A12 GLY 6 HA2 -0.05 0.01 0.26 -0.51 4.01 3.71 1cw6A12 GLY 6 HA3 -0.07 -0.13 0.32 -0.51 4.01 3.62 1cw6A12 VAL 7 H -0.59 -0.11 -0.25 -0.55 8.24 6.74 1cw6A12 VAL 7 HA -0.39 0.39 0.96 -0.75 4.13 4.33 1cw6A12 VAL 7 HB -0.13 -0.08 0.01 -0.04 2.12 1.88 1cw6A12 VAL 7 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.71 1cw6A12 VAL 7 HG23 -0.29 0.11 -0.01 -0.04 0.95 0.72 1cw6A12 HIS 8 H -0.67 0.45 0.20 -0.55 8.41 7.84 1cw6A12 HIS 8 HA -0.07 0.63 1.11 -0.75 4.63 5.55 1cw6A12 HIS 8 HB2 0.01 0.04 -0.17 -0.04 3.26 3.10 1cw6A12 HIS 8 HB3 0.02 0.01 -0.33 -0.04 3.20 2.86 1cw6A12 HIS 8 HD2 0.04 0.06 -0.08 -0.04 6.97 6.95 1cw6A12 HIS 8 HE1 0.06 -0.23 -0.09 -0.04 7.75 7.44 1cw6A12 CYS 9 H 0.09 0.41 0.14 -0.55 8.50 8.59 1cw6A12 CYS 9 HA 0.01 0.27 1.07 -0.75 4.58 5.17 1cw6A12 CYS 9 HB2 0.15 -0.03 0.03 -0.04 2.97 3.08 1cw6A12 CYS 9 HB3 0.08 0.03 0.13 -0.04 2.97 3.17 1cw6A12 THR 10 H 0.03 0.45 0.22 -0.55 8.28 8.43 1cw6A12 THR 10 HA 0.04 0.24 0.66 -0.75 4.39 4.57 1cw6A12 THR 10 HB 0.04 -0.09 0.20 -0.04 4.32 4.43 1cw6A12 THR 10 HG23 0.11 0.06 -0.09 -0.04 1.22 1.26 1cw6A12 LYS 11 H 0.02 0.16 0.15 -0.55 8.42 8.21 1cw6A12 LYS 11 HA 0.02 0.14 0.38 -0.75 4.32 4.09 1cw6A12 LYS 11 HB2 0.01 0.04 0.12 -0.04 1.87 2.01 1cw6A12 LYS 11 HB3 0.02 -0.00 0.15 -0.04 1.79 1.91 1cw6A12 LYS 11 HG2 0.01 0.06 -0.33 -0.04 1.46 1.17 1cw6A12 LYS 11 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1cw6A12 LYS 11 HD2 0.02 0.04 0.05 -0.04 1.69 1.76 1cw6A12 LYS 11 HD3 0.02 -0.28 0.10 -0.04 1.68 1.48 1cw6A12 LYS 11 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1cw6A12 LYS 11 HE3 0.02 0.03 -0.09 -0.04 2.99 2.91 1cw6A12 SER 12 H 0.02 -0.07 -0.51 -0.55 8.46 7.36 1cw6A12 SER 12 HA 0.01 0.18 0.69 -0.75 4.49 4.62 1cw6A12 SER 12 HB2 0.01 0.03 -0.05 -0.04 3.95 3.91 1cw6A12 SER 12 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 1cw6A12 GLY 13 H 0.01 0.14 -0.22 -0.55 8.43 7.82 1cw6A12 GLY 13 HA2 0.01 0.08 0.21 -0.51 4.01 3.79 1cw6A12 GLY 13 HA3 -0.00 0.18 0.80 -0.51 4.01 4.48 1cw6A12 CYS 14 H -0.02 0.16 0.16 -0.55 8.50 8.25 1cw6A12 CYS 14 HA -0.05 0.16 0.84 -0.75 4.58 4.77 1cw6A12 CYS 14 HB2 -0.05 -0.01 0.12 -0.04 2.97 2.99 1cw6A12 CYS 14 HB3 -0.09 0.03 -0.06 -0.04 2.97 2.81 1cw6A12 SER 15 H -0.24 0.62 0.33 -0.55 8.46 8.63 1cw6A12 SER 15 HA -0.16 0.21 0.85 -0.75 4.49 4.63 1cw6A12 SER 15 HB2 -0.27 0.07 0.04 -0.04 3.95 3.75 1cw6A12 SER 15 HB3 -0.22 -0.08 0.05 -0.04 3.93 3.63 1cw6A12 VAL 16 H -0.25 0.26 0.15 -0.55 8.24 7.85 1cw6A12 VAL 16 HA -0.54 0.21 0.93 -0.75 4.13 3.98 1cw6A12 VAL 16 HB -1.36 -0.00 0.14 -0.04 2.12 0.86 1cw6A12 VAL 16 HG13 -1.51 -0.08 0.16 -0.04 0.97 -0.50 1cw6A12 VAL 16 HG23 -0.57 0.07 -0.11 -0.04 0.95 0.30 1cw6A12 ASN 17 H -0.02 0.18 0.08 -0.55 8.53 8.22 1cw6A12 ASN 17 HA 0.16 0.21 0.50 -0.75 4.76 4.88 1cw6A12 ASN 17 HB2 0.40 0.08 0.09 -0.04 2.88 3.41 1cw6A12 ASN 17 HB3 0.23 -0.21 0.06 -0.04 2.79 2.83 1cw6A12 ASN 17 HD21 0.09 0.07 0.03 -0.04 7.03 7.19 1cw6A12 ASN 17 HD22 0.15 0.04 0.02 -0.04 7.74 7.91 1cw6A12 TRP 18 H -0.30 0.15 -0.25 -0.55 7.97 7.03 1cw6A12 TRP 18 HA 0.07 0.09 0.38 -0.75 4.62 4.40 1cw6A12 TRP 18 HB2 0.03 0.24 -0.04 -0.04 3.23 3.41 1cw6A12 TRP 18 HB3 0.01 0.03 0.04 -0.04 3.23 3.28 1cw6A12 TRP 18 HD1 0.01 0.09 -0.06 -0.04 7.22 7.21 1cw6A12 TRP 18 HE1 -0.01 0.01 0.04 -0.04 10.20 10.19 1cw6A12 TRP 18 HE3 0.05 -0.09 0.03 -0.04 7.59 7.54 1cw6A12 TRP 18 HZ2 -0.01 0.03 0.00 -0.04 7.44 7.42 1cw6A12 TRP 18 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.12 1cw6A12 TRP 18 HH2 -0.00 0.03 -0.00 -0.04 7.19 7.18 1cw6A12 GLY 19 H 0.28 0.89 0.29 -0.55 8.43 9.34 1cw6A12 GLY 19 HA2 0.24 0.10 0.39 -0.51 4.01 4.23 1cw6A12 GLY 19 HA3 0.16 0.14 0.33 -0.51 4.01 4.13 1cw6A12 GLU 20 H 0.17 0.03 -0.60 -0.55 8.60 7.66 1cw6A12 GLU 20 HA 0.09 0.22 0.46 -0.75 4.29 4.32 1cw6A12 GLU 20 HB2 0.21 -0.03 0.03 -0.04 2.09 2.26 1cw6A12 GLU 20 HB3 0.29 -0.10 -0.05 -0.04 1.99 2.09 1cw6A12 GLU 20 HG2 0.04 0.09 -0.01 -0.04 2.34 2.43 1cw6A12 GLU 20 HG3 0.03 0.04 -0.01 -0.04 2.34 2.35 1cw6A12 ALA 21 H 0.09 -0.05 -0.24 -0.55 8.40 7.66 1cw6A12 ALA 21 HA -0.01 0.04 0.19 -0.75 4.34 3.81 1cw6A12 ALA 21 HB3 -0.10 0.07 0.07 -0.04 1.41 1.41 1cw6A12 PHE 22 H 0.30 1.14 -0.03 -0.55 8.34 9.20 1cw6A12 PHE 22 HA 0.11 0.03 0.37 -0.75 4.62 4.37 1cw6A12 PHE 22 HB2 0.18 -0.01 0.02 -0.04 3.15 3.29 1cw6A12 PHE 22 HB3 0.10 0.06 0.09 -0.04 3.06 3.28 1cw6A12 PHE 22 HD2 0.08 0.02 -0.04 -0.04 7.28 7.30 1cw6A12 PHE 22 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 1cw6A12 PHE 22 HZ 0.04 0.03 -0.02 -0.04 7.32 7.32 1cw6A12 SER 23 H 0.09 0.24 -0.61 -0.55 8.46 7.64 1cw6A12 SER 23 HA -0.27 0.05 0.47 -0.75 4.49 3.99 1cw6A12 SER 23 HB2 -0.13 -0.03 0.09 -0.04 3.95 3.84 1cw6A12 SER 23 HB3 0.03 0.14 0.16 -0.04 3.93 4.22 1cw6A12 ALA 24 H -0.12 0.15 -0.52 -0.55 8.40 7.37 1cw6A12 ALA 24 HA -0.29 0.08 0.51 -0.75 4.34 3.88 1cw6A12 ALA 24 HB3 -0.06 0.04 0.14 -0.04 1.41 1.48 1cw6A12 GLY 25 H -0.08 0.78 0.07 -0.55 8.43 8.66 1cw6A12 GLY 25 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1cw6A12 GLY 25 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 1cw6A12 VAL 26 H -0.28 0.61 -0.15 -0.55 8.24 7.88 1cw6A12 VAL 26 HA -0.10 -0.03 0.43 -0.75 4.13 3.68 1cw6A12 VAL 26 HB -0.16 0.10 0.11 -0.04 2.12 2.13 1cw6A12 VAL 26 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.82 1cw6A12 VAL 26 HG23 -0.80 0.06 0.08 -0.04 0.95 0.25 1cw6A12 HIS 27 H 0.02 0.40 -0.35 -0.55 8.41 7.94 1cw6A12 HIS 27 HA -0.04 0.01 0.35 -0.75 4.63 4.20 1cw6A12 HIS 27 HB2 -0.04 0.17 0.18 -0.04 3.26 3.53 1cw6A12 HIS 27 HB3 -0.03 -0.06 0.05 -0.04 3.20 3.12 1cw6A12 HIS 27 HD2 -0.02 -0.05 0.01 -0.04 6.97 6.87 1cw6A12 HIS 27 HE1 -0.03 -0.09 0.03 -0.04 7.75 7.62 1cw6A12 ARG 28 H 0.05 0.35 -0.43 -0.55 8.46 7.88 1cw6A12 ARG 28 HA 0.06 0.05 0.64 -0.75 4.34 4.34 1cw6A12 ARG 28 HB2 0.04 0.09 0.15 -0.04 1.90 2.14 1cw6A12 ARG 28 HB3 0.08 -0.06 0.02 -0.04 1.80 1.80 1cw6A12 ARG 28 HG2 0.03 -0.06 -0.02 -0.04 1.67 1.58 1cw6A12 ARG 28 HG3 0.02 0.28 0.08 -0.04 1.67 2.00 1cw6A12 ARG 28 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1cw6A12 ARG 28 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1cw6A12 LEU 29 H 0.03 0.77 0.15 -0.55 8.37 8.77 1cw6A12 LEU 29 HA 0.05 0.06 0.52 -0.75 4.35 4.23 1cw6A12 LEU 29 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 1cw6A12 LEU 29 HB3 -0.00 -0.05 0.13 -0.04 1.64 1.67 1cw6A12 LEU 29 HG 0.02 0.03 -0.28 -0.04 1.64 1.36 1cw6A12 LEU 29 HD13 0.03 0.00 0.01 -0.04 0.93 0.92 1cw6A12 LEU 29 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1cw6A12 ALA 30 H 0.01 0.49 0.21 -0.55 8.40 8.56 1cw6A12 ALA 30 HA 0.02 0.03 0.41 -0.75 4.34 4.05 1cw6A12 ALA 30 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1cw6A12 ASN 31 H 0.02 0.15 -0.54 -0.55 8.53 7.62 1cw6A12 ASN 31 HA -0.00 0.07 0.59 -0.75 4.76 4.66 1cw6A12 ASN 31 HB2 -0.01 0.23 0.17 -0.04 2.88 3.23 1cw6A12 ASN 31 HB3 0.01 -0.08 -0.00 -0.04 2.79 2.68 1cw6A12 ASN 31 HD21 -0.09 0.00 0.03 -0.04 7.03 6.92 1cw6A12 ASN 31 HD22 -0.07 -0.07 0.00 -0.04 7.74 7.56 1cw6A12 GLY 32 H 0.05 0.24 -0.27 -0.55 8.43 7.91 1cw6A12 GLY 32 HA2 0.12 0.02 0.36 -0.51 4.01 4.00 1cw6A12 GLY 32 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 1cw6A12 GLY 33 H 0.03 0.05 -0.07 -0.55 8.43 7.89 1cw6A12 GLY 33 HA2 -0.02 0.19 0.46 -0.51 4.01 4.12 1cw6A12 GLY 33 HA3 -0.04 -0.12 0.32 -0.51 4.01 3.67 1cw6A12 ASN 34 H -0.09 0.03 0.10 -0.55 8.53 8.02 1cw6A12 ASN 34 HA -0.18 0.26 0.80 -0.75 4.76 4.89 1cw6A12 ASN 34 HB2 -0.08 -0.08 0.20 -0.04 2.88 2.88 1cw6A12 ASN 34 HB3 -0.10 0.01 0.02 -0.04 2.79 2.68 1cw6A12 ASN 34 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.95 1cw6A12 ASN 34 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 1cw6A12 GLY 35 H -0.13 0.05 0.14 -0.55 8.43 7.95 1cw6A12 GLY 35 HA2 -0.24 0.15 0.63 -0.51 4.01 4.04 1cw6A12 GLY 35 HA3 -0.05 0.01 0.32 -0.51 4.01 3.78 1cw6A12 PHE 36 H -0.23 0.22 0.09 -0.55 8.34 7.87 1cw6A12 PHE 36 HA 0.09 0.12 0.42 -0.75 4.62 4.50 1cw6A12 PHE 36 HB2 0.09 -0.02 0.18 -0.04 3.15 3.37 1cw6A12 PHE 36 HB3 0.09 0.02 0.13 -0.04 3.06 3.26 1cw6A12 PHE 36 HD2 0.04 -0.03 -0.01 -0.04 7.28 7.24 1cw6A12 PHE 36 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1cw6A12 PHE 36 HZ 0.02 0.00 -0.00 -0.04 7.32 7.30 1cw6A12 TRP 37 H 0.18 0.55 -0.37 -0.55 7.97 7.78 1cw6A12 TRP 37 HA 0.06 0.14 0.27 -0.75 4.62 4.33 1cw6A12 TRP 37 HB2 0.06 0.16 -0.19 -0.04 3.23 3.21 1cw6A12 TRP 37 HB3 0.02 -0.05 -0.18 -0.04 3.23 2.99 1cw6A12 TRP 37 HD1 0.01 -0.02 -0.02 -0.04 7.22 7.15 1cw6A12 TRP 37 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 1cw6A12 TRP 37 HE3 0.04 0.10 0.07 -0.04 7.59 7.76 1cw6A12 TRP 37 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.40 1cw6A12 TRP 37 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.10 1cw6A12 TRP 37 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14