============================================================================= 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 -2.459 -0.535 6.639 -99.200 -91.000 TYR 3 0.840 -5.821 -5.707 0.466 -99.200 -91.000 HIS 8 0.900 -6.052 1.541 6.208 -99.200 -91.000 TRP 18 1.040 -4.332 8.560 0.400 -99.200 -91.000 TRP6 18 1.020 -3.578 7.799 -1.691 -99.200 -91.000 PHE 22 1.000 5.476 10.099 0.815 -99.200 -91.000 HIS 27 0.900 9.523 2.258 3.738 -99.200 -91.000 PHE 36 1.000 7.868 -7.918 -11.718 -99.200 -91.000 TRP 37 1.040 5.592 -0.995 -16.857 -99.200 -91.000 TRP6 37 1.020 5.072 0.772 -18.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A10 LYS 1 HA -0.05 -0.05 0.23 -0.75 4.32 3.70 1cw6A10 LYS 1 HB2 -0.25 0.07 -0.06 -0.04 1.87 1.60 1cw6A10 LYS 1 HB3 -0.08 0.03 0.05 -0.04 1.79 1.76 1cw6A10 LYS 1 HG2 -0.01 -0.23 0.15 -0.04 1.46 1.33 1cw6A10 LYS 1 HG3 -0.18 0.03 0.03 -0.04 1.46 1.30 1cw6A10 LYS 1 HD2 -0.01 0.05 0.03 -0.04 1.69 1.72 1cw6A10 LYS 1 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 1cw6A10 LYS 1 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1cw6A10 LYS 1 HE3 -0.14 0.01 -0.02 -0.04 2.99 2.79 1cw6A10 TYR 2 H 0.05 0.11 0.11 -0.55 8.29 8.01 1cw6A10 TYR 2 HA 0.02 0.11 0.54 -0.75 4.56 4.48 1cw6A10 TYR 2 HB2 -0.10 0.07 0.13 -0.04 3.06 3.11 1cw6A10 TYR 2 HB3 -0.07 -0.05 0.01 -0.04 2.98 2.84 1cw6A10 TYR 2 HD2 -0.18 0.01 -0.06 -0.04 7.15 6.88 1cw6A10 TYR 2 HE2 -0.56 0.01 -0.05 -0.04 6.85 6.20 1cw6A10 TYR 3 H -0.15 0.11 0.17 -0.55 8.29 7.88 1cw6A10 TYR 3 HA -0.00 0.27 0.80 -0.75 4.56 4.87 1cw6A10 TYR 3 HB2 -0.14 0.06 0.18 -0.04 3.06 3.12 1cw6A10 TYR 3 HB3 -0.07 0.00 0.19 -0.04 2.98 3.06 1cw6A10 TYR 3 HD2 -0.07 0.11 -0.01 -0.04 7.15 7.14 1cw6A10 TYR 3 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.69 1cw6A10 GLY 4 H 0.21 0.14 -0.45 -0.55 8.43 7.79 1cw6A10 GLY 4 HA2 0.19 -0.01 0.27 -0.51 4.01 3.95 1cw6A10 GLY 4 HA3 0.10 0.14 0.28 -0.51 4.01 4.02 1cw6A10 ASN 5 H 0.05 -0.21 -0.88 -0.55 8.53 6.94 1cw6A10 ASN 5 HA 0.01 0.17 0.62 -0.75 4.76 4.80 1cw6A10 ASN 5 HB2 -0.02 0.12 -0.04 -0.04 2.88 2.90 1cw6A10 ASN 5 HB3 -0.08 -0.04 0.15 -0.04 2.79 2.78 1cw6A10 ASN 5 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.93 1cw6A10 ASN 5 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.63 1cw6A10 GLY 6 H 0.12 0.12 -0.13 -0.55 8.43 7.99 1cw6A10 GLY 6 HA2 -0.04 0.01 0.25 -0.51 4.01 3.72 1cw6A10 GLY 6 HA3 -0.07 -0.08 0.34 -0.51 4.01 3.70 1cw6A10 VAL 7 H -0.55 -0.10 -0.13 -0.55 8.24 6.91 1cw6A10 VAL 7 HA -0.41 0.36 0.94 -0.75 4.13 4.27 1cw6A10 VAL 7 HB -0.11 -0.10 -0.01 -0.04 2.12 1.85 1cw6A10 VAL 7 HG13 -0.09 0.04 -0.13 -0.04 0.97 0.75 1cw6A10 VAL 7 HG23 -0.31 0.10 -0.09 -0.04 0.95 0.60 1cw6A10 HIS 8 H -0.68 0.39 0.23 -0.55 8.41 7.80 1cw6A10 HIS 8 HA -0.11 0.75 1.04 -0.75 4.63 5.55 1cw6A10 HIS 8 HB2 -0.02 0.01 -0.12 -0.04 3.26 3.09 1cw6A10 HIS 8 HB3 0.00 0.04 -0.22 -0.04 3.20 2.98 1cw6A10 HIS 8 HD2 0.04 0.07 -0.10 -0.04 6.97 6.94 1cw6A10 HIS 8 HE1 0.01 -0.20 -0.07 -0.04 7.75 7.44 1cw6A10 CYS 9 H 0.07 0.44 0.06 -0.55 8.50 8.52 1cw6A10 CYS 9 HA 0.00 0.31 1.13 -0.75 4.58 5.26 1cw6A10 CYS 9 HB2 0.05 0.03 0.11 -0.04 2.97 3.12 1cw6A10 CYS 9 HB3 0.03 -0.06 -0.30 -0.04 2.97 2.60 1cw6A10 THR 10 H 0.03 0.16 0.00 -0.55 8.28 7.93 1cw6A10 THR 10 HA 0.03 0.16 0.81 -0.75 4.39 4.64 1cw6A10 THR 10 HB 0.04 0.02 0.04 -0.04 4.32 4.38 1cw6A10 THR 10 HG23 0.12 0.01 -0.09 -0.04 1.22 1.22 1cw6A10 LYS 11 H 0.02 0.22 0.13 -0.55 8.42 8.23 1cw6A10 LYS 11 HA 0.01 0.03 0.39 -0.75 4.32 4.00 1cw6A10 LYS 11 HB2 0.01 0.06 0.58 -0.04 1.87 2.48 1cw6A10 LYS 11 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 1cw6A10 LYS 11 HG2 0.02 -0.13 -0.39 -0.04 1.46 0.93 1cw6A10 LYS 11 HG3 0.02 0.07 -0.15 -0.04 1.46 1.36 1cw6A10 LYS 11 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.62 1cw6A10 LYS 11 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1cw6A10 LYS 11 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1cw6A10 LYS 11 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1cw6A10 SER 12 H 0.01 0.27 0.03 -0.55 8.46 8.22 1cw6A10 SER 12 HA 0.01 0.16 0.53 -0.75 4.49 4.44 1cw6A10 SER 12 HB2 0.01 0.00 0.17 -0.04 3.95 4.09 1cw6A10 SER 12 HB3 0.01 0.06 -0.17 -0.04 3.93 3.78 1cw6A10 GLY 13 H 0.01 0.22 -0.16 -0.55 8.43 7.95 1cw6A10 GLY 13 HA2 -0.00 0.10 0.47 -0.51 4.01 4.07 1cw6A10 GLY 13 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 1cw6A10 CYS 14 H -0.02 0.15 0.15 -0.55 8.50 8.23 1cw6A10 CYS 14 HA -0.04 0.24 1.13 -0.75 4.58 5.15 1cw6A10 CYS 14 HB2 -0.06 -0.03 0.06 -0.04 2.97 2.90 1cw6A10 CYS 14 HB3 -0.07 0.07 -0.07 -0.04 2.97 2.85 1cw6A10 SER 15 H -0.19 1.14 0.54 -0.55 8.46 9.40 1cw6A10 SER 15 HA -0.14 0.20 0.88 -0.75 4.49 4.68 1cw6A10 SER 15 HB2 -0.10 0.05 -0.11 -0.04 3.95 3.75 1cw6A10 SER 15 HB3 -0.28 -0.08 -0.01 -0.04 3.93 3.52 1cw6A10 VAL 16 H -0.25 0.25 0.18 -0.55 8.24 7.88 1cw6A10 VAL 16 HA -0.61 0.17 0.99 -0.75 4.13 3.92 1cw6A10 VAL 16 HB -1.31 -0.00 0.14 -0.04 2.12 0.91 1cw6A10 VAL 16 HG13 -1.56 -0.01 0.17 -0.04 0.97 -0.47 1cw6A10 VAL 16 HG23 -0.59 0.06 -0.08 -0.04 0.95 0.30 1cw6A10 ASN 17 H -0.18 0.19 0.10 -0.55 8.53 8.09 1cw6A10 ASN 17 HA 0.10 0.23 0.55 -0.75 4.76 4.88 1cw6A10 ASN 17 HB2 0.39 -0.01 0.12 -0.04 2.88 3.33 1cw6A10 ASN 17 HB3 0.18 -0.25 0.01 -0.04 2.79 2.69 1cw6A10 ASN 17 HD21 0.27 -0.03 -0.08 -0.04 7.03 7.14 1cw6A10 ASN 17 HD22 0.21 0.08 -0.01 -0.04 7.74 7.98 1cw6A10 TRP 18 H -0.33 0.17 -0.13 -0.55 7.97 7.13 1cw6A10 TRP 18 HA 0.06 0.11 0.39 -0.75 4.62 4.42 1cw6A10 TRP 18 HB2 0.03 0.25 -0.01 -0.04 3.23 3.45 1cw6A10 TRP 18 HB3 0.05 0.04 0.05 -0.04 3.23 3.33 1cw6A10 TRP 18 HD1 -0.00 0.10 -0.09 -0.04 7.22 7.19 1cw6A10 TRP 18 HE1 -0.02 0.01 0.04 -0.04 10.20 10.18 1cw6A10 TRP 18 HE3 0.05 -0.08 0.03 -0.04 7.59 7.55 1cw6A10 TRP 18 HZ2 -0.03 0.03 0.01 -0.04 7.44 7.41 1cw6A10 TRP 18 HZ3 -0.00 0.02 -0.00 -0.04 7.13 7.10 1cw6A10 TRP 18 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 1cw6A10 GLY 19 H 0.26 0.86 0.29 -0.55 8.43 9.30 1cw6A10 GLY 19 HA2 0.15 0.11 0.40 -0.51 4.01 4.15 1cw6A10 GLY 19 HA3 0.10 0.14 0.33 -0.51 4.01 4.08 1cw6A10 GLU 20 H 0.16 0.05 -0.61 -0.55 8.60 7.65 1cw6A10 GLU 20 HA 0.11 0.21 0.45 -0.75 4.29 4.30 1cw6A10 GLU 20 HB2 0.23 -0.16 0.04 -0.04 2.09 2.16 1cw6A10 GLU 20 HB3 0.28 0.01 -0.04 -0.04 1.99 2.20 1cw6A10 GLU 20 HG2 0.10 0.04 -0.06 -0.04 2.34 2.38 1cw6A10 GLU 20 HG3 0.18 0.01 -0.00 -0.04 2.34 2.49 1cw6A10 ALA 21 H 0.10 -0.04 -0.29 -0.55 8.40 7.63 1cw6A10 ALA 21 HA 0.01 0.03 0.18 -0.75 4.34 3.81 1cw6A10 ALA 21 HB3 -0.08 0.07 0.10 -0.04 1.41 1.46 1cw6A10 PHE 22 H 0.28 0.86 -0.14 -0.55 8.34 8.79 1cw6A10 PHE 22 HA 0.07 0.04 0.38 -0.75 4.62 4.35 1cw6A10 PHE 22 HB2 0.13 0.03 0.03 -0.04 3.15 3.30 1cw6A10 PHE 22 HB3 0.07 0.14 0.11 -0.04 3.06 3.33 1cw6A10 PHE 22 HD2 0.05 0.01 -0.19 -0.04 7.28 7.11 1cw6A10 PHE 22 HE2 0.03 0.02 -0.03 -0.04 7.38 7.35 1cw6A10 PHE 22 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1cw6A10 SER 23 H 0.16 0.27 -0.52 -0.55 8.46 7.82 1cw6A10 SER 23 HA 0.00 0.06 0.43 -0.75 4.49 4.23 1cw6A10 SER 23 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1cw6A10 SER 23 HB3 0.09 0.09 0.14 -0.04 3.93 4.21 1cw6A10 ALA 24 H -0.08 0.15 -0.48 -0.55 8.40 7.45 1cw6A10 ALA 24 HA -0.23 0.09 0.51 -0.75 4.34 3.95 1cw6A10 ALA 24 HB3 -0.02 0.05 0.10 -0.04 1.41 1.49 1cw6A10 GLY 25 H -0.10 0.85 0.07 -0.55 8.43 8.71 1cw6A10 GLY 25 HA2 -0.07 0.06 0.44 -0.51 4.01 3.93 1cw6A10 GLY 25 HA3 -0.12 0.06 0.31 -0.51 4.01 3.75 1cw6A10 VAL 26 H -0.22 0.55 -0.23 -0.55 8.24 7.79 1cw6A10 VAL 26 HA -0.12 -0.00 0.45 -0.75 4.13 3.71 1cw6A10 VAL 26 HB 0.00 0.07 0.11 -0.04 2.12 2.27 1cw6A10 VAL 26 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.96 1cw6A10 VAL 26 HG23 -0.34 -0.04 0.04 -0.04 0.95 0.57 1cw6A10 HIS 27 H -0.10 0.36 -0.37 -0.55 8.41 7.75 1cw6A10 HIS 27 HA 0.01 0.02 0.36 -0.75 4.63 4.27 1cw6A10 HIS 27 HB2 0.01 0.15 0.14 -0.04 3.26 3.53 1cw6A10 HIS 27 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 1cw6A10 HIS 27 HD2 0.03 -0.07 0.01 -0.04 6.97 6.89 1cw6A10 HIS 27 HE1 0.06 -0.11 0.04 -0.04 7.75 7.69 1cw6A10 ARG 28 H 0.04 0.29 -0.41 -0.55 8.46 7.83 1cw6A10 ARG 28 HA 0.04 0.07 0.42 -0.75 4.34 4.11 1cw6A10 ARG 28 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1cw6A10 ARG 28 HB3 -0.01 0.11 0.20 -0.04 1.80 2.05 1cw6A10 ARG 28 HG2 -0.01 0.01 -0.16 -0.04 1.67 1.47 1cw6A10 ARG 28 HG3 0.02 -0.01 -0.09 -0.04 1.67 1.54 1cw6A10 ARG 28 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.15 1cw6A10 ARG 28 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.06 1cw6A10 LEU 29 H -0.02 0.74 0.06 -0.55 8.37 8.61 1cw6A10 LEU 29 HA -0.01 0.09 0.48 -0.75 4.35 4.16 1cw6A10 LEU 29 HB2 -0.05 -0.04 0.13 -0.04 1.64 1.64 1cw6A10 LEU 29 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.56 1cw6A10 LEU 29 HG -0.08 0.43 0.06 -0.04 1.64 2.02 1cw6A10 LEU 29 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.70 1cw6A10 LEU 29 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.74 1cw6A10 ALA 30 H 0.01 0.68 0.07 -0.55 8.40 8.62 1cw6A10 ALA 30 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1cw6A10 ALA 30 HB3 0.04 -0.04 0.07 -0.04 1.41 1.44 1cw6A10 ASN 31 H 0.03 0.28 -0.55 -0.55 8.53 7.74 1cw6A10 ASN 31 HA 0.01 0.04 0.63 -0.75 4.76 4.69 1cw6A10 ASN 31 HB2 0.03 0.22 0.18 -0.04 2.88 3.27 1cw6A10 ASN 31 HB3 0.03 0.05 0.03 -0.04 2.79 2.85 1cw6A10 ASN 31 HD21 0.01 0.07 0.23 -0.04 7.03 7.31 1cw6A10 ASN 31 HD22 0.01 -0.09 0.08 -0.04 7.74 7.70 1cw6A10 GLY 32 H 0.02 0.20 -0.45 -0.55 8.43 7.66 1cw6A10 GLY 32 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 1cw6A10 GLY 32 HA3 0.02 0.14 0.90 -0.51 4.01 4.56 1cw6A10 GLY 33 H 0.02 0.19 0.11 -0.55 8.43 8.20 1cw6A10 GLY 33 HA2 0.04 -0.07 0.46 -0.51 4.01 3.93 1cw6A10 GLY 33 HA3 0.04 0.14 0.41 -0.51 4.01 4.09 1cw6A10 ASN 34 H 0.05 0.11 0.17 -0.55 8.53 8.31 1cw6A10 ASN 34 HA -0.00 0.21 0.69 -0.75 4.76 4.90 1cw6A10 ASN 34 HB2 0.07 -0.05 0.10 -0.04 2.88 2.96 1cw6A10 ASN 34 HB3 0.07 0.06 0.03 -0.04 2.79 2.90 1cw6A10 ASN 34 HD21 0.07 0.08 -0.00 -0.04 7.03 7.14 1cw6A10 ASN 34 HD22 0.04 0.00 -0.00 -0.04 7.74 7.74 1cw6A10 GLY 35 H 0.09 -0.09 0.04 -0.55 8.43 7.93 1cw6A10 GLY 35 HA2 0.05 0.09 0.21 -0.51 4.01 3.85 1cw6A10 GLY 35 HA3 -0.05 0.28 0.92 -0.51 4.01 4.65 1cw6A10 PHE 36 H 0.22 -0.08 0.13 -0.55 8.34 8.06 1cw6A10 PHE 36 HA 0.09 0.03 0.33 -0.75 4.62 4.31 1cw6A10 PHE 36 HB2 0.09 0.02 -0.48 -0.04 3.15 2.73 1cw6A10 PHE 36 HB3 0.16 0.06 0.15 -0.04 3.06 3.39 1cw6A10 PHE 36 HD2 0.06 -0.02 0.03 -0.04 7.28 7.30 1cw6A10 PHE 36 HE2 0.03 0.01 0.02 -0.04 7.38 7.39 1cw6A10 PHE 36 HZ 0.02 0.00 0.01 -0.04 7.32 7.32 1cw6A10 TRP 37 H 0.37 -0.00 -0.82 -0.55 7.97 6.97 1cw6A10 TRP 37 HA 0.03 0.19 0.28 -0.75 4.62 4.36 1cw6A10 TRP 37 HB2 0.03 -0.00 -0.14 -0.04 3.23 3.08 1cw6A10 TRP 37 HB3 0.01 0.01 -0.02 -0.04 3.23 3.20 1cw6A10 TRP 37 HD1 0.08 0.05 -0.24 -0.04 7.22 7.07 1cw6A10 TRP 37 HE1 0.04 -0.00 -0.03 -0.04 10.20 10.16 1cw6A10 TRP 37 HE3 0.01 -0.02 -0.01 -0.04 7.59 7.53 1cw6A10 TRP 37 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1cw6A10 TRP 37 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.08 1cw6A10 TRP 37 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.14