============================================================================= 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 -2.243 -1.192 5.766 -99.200 -91.000 TYR 3 0.840 -6.263 -5.955 -0.323 -99.200 -91.000 HIS 8 0.900 -5.655 1.120 5.752 -99.200 -91.000 TRP 18 1.040 -4.618 8.350 0.104 -99.200 -91.000 TRP6 18 1.020 -3.799 7.612 -1.971 -99.200 -91.000 PHE 22 1.000 5.144 10.189 0.694 -99.200 -91.000 HIS 27 0.900 9.336 2.826 4.251 -99.200 -91.000 PHE 36 1.000 21.543 -6.163 3.537 -99.200 -91.000 TRP 37 1.040 19.355 -9.651 -5.367 -99.200 -91.000 TRP6 37 1.020 21.336 -8.464 -5.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A15 LYS 1 HA -0.03 -0.07 0.25 -0.75 4.32 3.71 1cw6A15 LYS 1 HB2 -0.21 0.04 -0.02 -0.04 1.87 1.64 1cw6A15 LYS 1 HB3 -0.06 0.05 0.08 -0.04 1.79 1.81 1cw6A15 LYS 1 HG2 0.02 -0.04 0.16 -0.04 1.46 1.55 1cw6A15 LYS 1 HG3 -0.27 -0.01 -0.05 -0.04 1.46 1.08 1cw6A15 LYS 1 HD2 0.20 -0.02 -0.03 -0.04 1.69 1.81 1cw6A15 LYS 1 HD3 -0.27 0.03 -0.05 -0.04 1.68 1.35 1cw6A15 LYS 1 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1cw6A15 LYS 1 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1cw6A15 TYR 2 H 0.05 0.10 0.12 -0.55 8.29 8.02 1cw6A15 TYR 2 HA 0.04 0.27 0.69 -0.75 4.56 4.81 1cw6A15 TYR 2 HB2 -0.10 0.04 0.13 -0.04 3.06 3.09 1cw6A15 TYR 2 HB3 -0.07 -0.06 0.03 -0.04 2.98 2.84 1cw6A15 TYR 2 HD2 -0.16 -0.04 -0.08 -0.04 7.15 6.83 1cw6A15 TYR 2 HE2 -0.51 -0.07 -0.08 -0.04 6.85 6.14 1cw6A15 TYR 3 H -0.09 0.52 0.30 -0.55 8.29 8.47 1cw6A15 TYR 3 HA 0.02 0.26 0.82 -0.75 4.56 4.90 1cw6A15 TYR 3 HB2 -0.11 -0.00 0.17 -0.04 3.06 3.07 1cw6A15 TYR 3 HB3 -0.05 0.00 0.21 -0.04 2.98 3.11 1cw6A15 TYR 3 HD2 -0.05 0.04 -0.06 -0.04 7.15 7.03 1cw6A15 TYR 3 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 1cw6A15 GLY 4 H 0.25 0.18 -0.43 -0.55 8.43 7.88 1cw6A15 GLY 4 HA2 0.18 0.00 0.27 -0.51 4.01 3.96 1cw6A15 GLY 4 HA3 0.10 0.14 0.30 -0.51 4.01 4.04 1cw6A15 ASN 5 H 0.09 -0.16 -0.83 -0.55 8.53 7.08 1cw6A15 ASN 5 HA 0.03 0.20 0.66 -0.75 4.76 4.89 1cw6A15 ASN 5 HB2 0.01 0.21 0.01 -0.04 2.88 3.06 1cw6A15 ASN 5 HB3 -0.07 -0.07 0.22 -0.04 2.79 2.83 1cw6A15 ASN 5 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 1cw6A15 ASN 5 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1cw6A15 GLY 6 H 0.24 0.21 -0.13 -0.55 8.43 8.20 1cw6A15 GLY 6 HA2 0.17 0.05 0.21 -0.51 4.01 3.94 1cw6A15 GLY 6 HA3 -0.03 -0.09 0.33 -0.51 4.01 3.70 1cw6A15 VAL 7 H -0.27 -0.15 -0.73 -0.55 8.24 6.54 1cw6A15 VAL 7 HA -0.42 0.32 1.07 -0.75 4.13 4.34 1cw6A15 VAL 7 HB -0.07 -0.09 0.09 -0.04 2.12 2.00 1cw6A15 VAL 7 HG13 -0.07 0.04 -0.17 -0.04 0.97 0.73 1cw6A15 VAL 7 HG23 -0.28 0.01 -0.09 -0.04 0.95 0.55 1cw6A15 HIS 8 H -0.62 0.72 0.39 -0.55 8.41 8.36 1cw6A15 HIS 8 HA -0.13 0.83 0.99 -0.75 4.63 5.57 1cw6A15 HIS 8 HB2 -0.04 0.01 -0.22 -0.04 3.26 2.98 1cw6A15 HIS 8 HB3 -0.07 -0.02 -0.28 -0.04 3.20 2.78 1cw6A15 HIS 8 HD2 0.01 0.03 -0.10 -0.04 6.97 6.87 1cw6A15 HIS 8 HE1 -0.07 -0.19 0.04 -0.04 7.75 7.48 1cw6A15 CYS 9 H 0.06 0.54 0.17 -0.55 8.50 8.72 1cw6A15 CYS 9 HA -0.00 0.26 1.13 -0.75 4.58 5.21 1cw6A15 CYS 9 HB2 0.06 0.05 0.16 -0.04 2.97 3.19 1cw6A15 CYS 9 HB3 0.03 -0.03 -0.16 -0.04 2.97 2.77 1cw6A15 THR 10 H 0.01 0.45 0.25 -0.55 8.28 8.44 1cw6A15 THR 10 HA 0.03 0.26 0.73 -0.75 4.39 4.66 1cw6A15 THR 10 HB 0.04 -0.11 0.20 -0.04 4.32 4.41 1cw6A15 THR 10 HG23 0.09 0.04 -0.10 -0.04 1.22 1.21 1cw6A15 LYS 11 H 0.02 0.15 0.15 -0.55 8.42 8.19 1cw6A15 LYS 11 HA 0.01 0.14 0.36 -0.75 4.32 4.08 1cw6A15 LYS 11 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 1cw6A15 LYS 11 HB3 0.01 0.00 0.14 -0.04 1.79 1.91 1cw6A15 LYS 11 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1cw6A15 LYS 11 HG3 0.01 -0.11 -0.03 -0.04 1.46 1.29 1cw6A15 LYS 11 HD2 0.01 0.05 -0.35 -0.04 1.69 1.36 1cw6A15 LYS 11 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1cw6A15 LYS 11 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1cw6A15 LYS 11 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 1cw6A15 SER 12 H 0.01 -0.08 -0.52 -0.55 8.46 7.33 1cw6A15 SER 12 HA 0.01 0.18 0.68 -0.75 4.49 4.60 1cw6A15 SER 12 HB2 0.01 -0.09 0.02 -0.04 3.95 3.85 1cw6A15 SER 12 HB3 0.00 0.04 -0.13 -0.04 3.93 3.80 1cw6A15 GLY 13 H 0.00 0.06 -0.15 -0.55 8.43 7.80 1cw6A15 GLY 13 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 1cw6A15 GLY 13 HA3 -0.01 0.16 0.72 -0.51 4.01 4.38 1cw6A15 CYS 14 H -0.02 0.17 0.15 -0.55 8.50 8.25 1cw6A15 CYS 14 HA -0.05 0.18 0.88 -0.75 4.58 4.84 1cw6A15 CYS 14 HB2 -0.05 -0.01 0.13 -0.04 2.97 3.00 1cw6A15 CYS 14 HB3 -0.07 0.02 -0.06 -0.04 2.97 2.82 1cw6A15 SER 15 H -0.18 0.84 0.44 -0.55 8.46 9.01 1cw6A15 SER 15 HA -0.15 0.17 0.80 -0.75 4.49 4.56 1cw6A15 SER 15 HB2 -0.22 -0.03 -0.04 -0.04 3.95 3.62 1cw6A15 SER 15 HB3 -0.10 -0.02 0.10 -0.04 3.93 3.87 1cw6A15 VAL 16 H -0.27 0.24 0.18 -0.55 8.24 7.84 1cw6A15 VAL 16 HA -0.64 0.40 1.22 -0.75 4.13 4.36 1cw6A15 VAL 16 HB -1.51 0.02 0.15 -0.04 2.12 0.73 1cw6A15 VAL 16 HG13 -1.27 0.04 0.04 -0.04 0.97 -0.26 1cw6A15 VAL 16 HG23 -0.58 0.05 -0.16 -0.04 0.95 0.22 1cw6A15 ASN 17 H -0.22 0.50 0.30 -0.55 8.53 8.57 1cw6A15 ASN 17 HA 0.07 0.19 0.53 -0.75 4.76 4.79 1cw6A15 ASN 17 HB2 0.40 0.06 0.18 -0.04 2.88 3.48 1cw6A15 ASN 17 HB3 0.18 -0.20 0.03 -0.04 2.79 2.76 1cw6A15 ASN 17 HD21 0.14 -0.06 0.01 -0.04 7.03 7.08 1cw6A15 ASN 17 HD22 0.12 0.07 0.01 -0.04 7.74 7.91 1cw6A15 TRP 18 H -0.33 0.15 -0.27 -0.55 7.97 6.98 1cw6A15 TRP 18 HA 0.06 0.07 0.37 -0.75 4.62 4.36 1cw6A15 TRP 18 HB2 0.03 0.23 -0.05 -0.04 3.23 3.40 1cw6A15 TRP 18 HB3 0.05 0.03 0.04 -0.04 3.23 3.32 1cw6A15 TRP 18 HD1 -0.00 0.09 -0.06 -0.04 7.22 7.21 1cw6A15 TRP 18 HE1 -0.02 0.01 0.04 -0.04 10.20 10.19 1cw6A15 TRP 18 HE3 0.06 -0.09 0.02 -0.04 7.59 7.54 1cw6A15 TRP 18 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.42 1cw6A15 TRP 18 HZ3 0.02 0.02 -0.01 -0.04 7.13 7.11 1cw6A15 TRP 18 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.17 1cw6A15 GLY 19 H 0.26 0.88 0.37 -0.55 8.43 9.39 1cw6A15 GLY 19 HA2 0.15 0.08 0.38 -0.51 4.01 4.11 1cw6A15 GLY 19 HA3 0.10 0.14 0.34 -0.51 4.01 4.08 1cw6A15 GLU 20 H 0.16 0.02 -0.79 -0.55 8.60 7.45 1cw6A15 GLU 20 HA 0.09 0.22 0.49 -0.75 4.29 4.34 1cw6A15 GLU 20 HB2 0.22 -0.09 0.04 -0.04 2.09 2.22 1cw6A15 GLU 20 HB3 0.30 -0.04 -0.07 -0.04 1.99 2.14 1cw6A15 GLU 20 HG2 0.06 0.04 -0.01 -0.04 2.34 2.38 1cw6A15 GLU 20 HG3 0.08 0.06 -0.04 -0.04 2.34 2.39 1cw6A15 ALA 21 H 0.11 -0.01 -0.19 -0.55 8.40 7.77 1cw6A15 ALA 21 HA 0.05 0.03 0.25 -0.75 4.34 3.91 1cw6A15 ALA 21 HB3 -0.03 0.05 0.02 -0.04 1.41 1.40 1cw6A15 PHE 22 H 0.31 1.01 -0.08 -0.55 8.34 9.03 1cw6A15 PHE 22 HA 0.09 0.04 0.36 -0.75 4.62 4.36 1cw6A15 PHE 22 HB2 0.15 0.00 -0.01 -0.04 3.15 3.26 1cw6A15 PHE 22 HB3 0.08 0.10 0.06 -0.04 3.06 3.26 1cw6A15 PHE 22 HD2 0.06 0.02 -0.23 -0.04 7.28 7.09 1cw6A15 PHE 22 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 1cw6A15 PHE 22 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1cw6A15 SER 23 H 0.19 0.23 -0.58 -0.55 8.46 7.75 1cw6A15 SER 23 HA 0.06 0.05 0.44 -0.75 4.49 4.29 1cw6A15 SER 23 HB2 0.02 0.09 0.20 -0.04 3.95 4.22 1cw6A15 SER 23 HB3 -0.22 -0.02 -0.01 -0.04 3.93 3.64 1cw6A15 ALA 24 H -0.05 0.18 -0.45 -0.55 8.40 7.53 1cw6A15 ALA 24 HA -0.21 0.09 0.52 -0.75 4.34 3.97 1cw6A15 ALA 24 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 1cw6A15 GLY 25 H -0.06 0.82 0.07 -0.55 8.43 8.72 1cw6A15 GLY 25 HA2 -0.04 0.07 0.45 -0.51 4.01 3.98 1cw6A15 GLY 25 HA3 -0.08 0.06 0.32 -0.51 4.01 3.79 1cw6A15 VAL 26 H -0.15 0.52 -0.21 -0.55 8.24 7.84 1cw6A15 VAL 26 HA -0.07 -0.01 0.45 -0.75 4.13 3.75 1cw6A15 VAL 26 HB 0.10 0.07 0.10 -0.04 2.12 2.35 1cw6A15 VAL 26 HG13 0.09 -0.03 -0.03 -0.04 0.97 0.97 1cw6A15 VAL 26 HG23 -0.36 -0.04 0.06 -0.04 0.95 0.57 1cw6A15 HIS 27 H 0.08 0.36 -0.37 -0.55 8.41 7.93 1cw6A15 HIS 27 HA -0.01 0.03 0.34 -0.75 4.63 4.23 1cw6A15 HIS 27 HB2 -0.01 0.13 0.16 -0.04 3.26 3.51 1cw6A15 HIS 27 HB3 -0.02 -0.04 0.03 -0.04 3.20 3.13 1cw6A15 HIS 27 HD2 -0.01 -0.06 0.00 -0.04 6.97 6.86 1cw6A15 HIS 27 HE1 0.05 -0.09 0.03 -0.04 7.75 7.69 1cw6A15 ARG 28 H 0.05 0.30 -0.41 -0.55 8.46 7.84 1cw6A15 ARG 28 HA 0.02 0.07 0.49 -0.75 4.34 4.17 1cw6A15 ARG 28 HB2 -0.00 0.09 0.20 -0.04 1.90 2.15 1cw6A15 ARG 28 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 1cw6A15 ARG 28 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 1cw6A15 ARG 28 HG3 0.02 0.26 0.09 -0.04 1.67 1.99 1cw6A15 ARG 28 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1cw6A15 ARG 28 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1cw6A15 LEU 29 H -0.01 0.65 0.07 -0.55 8.37 8.54 1cw6A15 LEU 29 HA -0.01 0.07 0.53 -0.75 4.35 4.18 1cw6A15 LEU 29 HB2 -0.03 -0.05 0.13 -0.04 1.64 1.64 1cw6A15 LEU 29 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.58 1cw6A15 LEU 29 HG -0.05 0.56 0.10 -0.04 1.64 2.21 1cw6A15 LEU 29 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.75 1cw6A15 LEU 29 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1cw6A15 ALA 30 H 0.00 0.59 0.12 -0.55 8.40 8.57 1cw6A15 ALA 30 HA -0.00 0.00 0.39 -0.75 4.34 3.97 1cw6A15 ALA 30 HB3 0.02 -0.04 0.07 -0.04 1.41 1.42 1cw6A15 ASN 31 H -0.01 0.15 -0.86 -0.55 8.53 7.26 1cw6A15 ASN 31 HA -0.04 0.06 0.65 -0.75 4.76 4.69 1cw6A15 ASN 31 HB2 -0.03 0.17 0.13 -0.04 2.88 3.11 1cw6A15 ASN 31 HB3 -0.03 0.08 0.06 -0.04 2.79 2.86 1cw6A15 ASN 31 HD21 -0.05 0.06 -0.02 -0.04 7.03 6.98 1cw6A15 ASN 31 HD22 -0.08 -0.04 -0.04 -0.04 7.74 7.53 1cw6A15 GLY 32 H -0.02 0.33 -0.16 -0.55 8.43 8.03 1cw6A15 GLY 32 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 1cw6A15 GLY 32 HA3 -0.03 0.05 0.62 -0.51 4.01 4.14 1cw6A15 GLY 33 H -0.08 0.33 -0.05 -0.55 8.43 8.09 1cw6A15 GLY 33 HA2 -0.17 0.07 0.19 -0.51 4.01 3.59 1cw6A15 GLY 33 HA3 -0.14 0.20 0.91 -0.51 4.01 4.48 1cw6A15 ASN 34 H -0.12 0.09 0.09 -0.55 8.53 8.04 1cw6A15 ASN 34 HA -0.25 0.12 0.73 -0.75 4.76 4.60 1cw6A15 ASN 34 HB2 -0.06 0.03 0.21 -0.04 2.88 3.02 1cw6A15 ASN 34 HB3 -0.05 -0.02 0.12 -0.04 2.79 2.80 1cw6A15 ASN 34 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1cw6A15 ASN 34 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 1cw6A15 GLY 35 H -1.06 0.32 0.05 -0.55 8.43 7.20 1cw6A15 GLY 35 HA2 -0.29 -0.04 0.28 -0.51 4.01 3.46 1cw6A15 GLY 35 HA3 -0.22 0.21 0.85 -0.51 4.01 4.34 1cw6A15 PHE 36 H -0.32 0.10 0.11 -0.55 8.34 7.67 1cw6A15 PHE 36 HA 0.02 -0.03 0.32 -0.75 4.62 4.18 1cw6A15 PHE 36 HB2 -0.14 0.15 -0.28 -0.04 3.15 2.84 1cw6A15 PHE 36 HB3 -0.06 0.02 0.17 -0.04 3.06 3.15 1cw6A15 PHE 36 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.15 1cw6A15 PHE 36 HE2 -0.02 0.01 0.00 -0.04 7.38 7.33 1cw6A15 PHE 36 HZ -0.01 -0.00 0.01 -0.04 7.32 7.27 1cw6A15 TRP 37 H 0.31 -0.01 -0.19 -0.55 7.97 7.53 1cw6A15 TRP 37 HA 0.06 0.24 0.29 -0.75 4.62 4.46 1cw6A15 TRP 37 HB2 0.01 -0.06 0.03 -0.04 3.23 3.17 1cw6A15 TRP 37 HB3 0.02 0.02 0.04 -0.04 3.23 3.27 1cw6A15 TRP 37 HD1 0.02 0.00 0.02 -0.04 7.22 7.22 1cw6A15 TRP 37 HE1 0.02 0.01 0.02 -0.04 10.20 10.21 1cw6A15 TRP 37 HE3 -0.02 -0.07 -0.04 -0.04 7.59 7.42 1cw6A15 TRP 37 HZ2 0.01 0.03 0.03 -0.04 7.44 7.47 1cw6A15 TRP 37 HZ3 -0.02 -0.01 0.00 -0.04 7.13 7.06 1cw6A15 TRP 37 HH2 -0.00 0.00 0.02 -0.04 7.19 7.17