============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 8.185 -0.874 4.049 -99.200 -91.000 TRP 8 1.040 2.307 -1.363 7.097 -99.200 -91.000 TRP6 8 1.020 1.551 -0.904 9.284 -99.200 -91.000 TRP 9 1.040 -0.541 6.122 2.269 -99.200 -91.000 TRP6 9 1.020 -2.736 6.889 1.869 -99.200 -91.000 TYR 22 0.840 5.859 2.052 -2.091 -99.200 -91.000 TRP 28 1.040 -1.357 -7.858 7.839 -99.200 -91.000 TRP6 28 1.020 -2.882 -8.116 9.621 -99.200 -91.000 PHE 33 1.000 9.497 -1.077 -0.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh9A12 GLU 1 HA 0.01 -0.01 0.19 -0.75 4.29 3.73 2wh9A12 GLU 1 HB2 0.01 -0.09 0.07 -0.04 2.09 2.03 2wh9A12 GLU 1 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2wh9A12 GLU 1 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2wh9A12 GLU 1 HG3 0.00 -0.00 -0.10 -0.04 2.34 2.20 2wh9A12 GLY 2 H 0.01 0.16 0.04 -0.55 8.43 8.10 2wh9A12 GLY 2 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 2wh9A12 GLY 2 HA3 -0.03 0.12 0.74 -0.51 4.01 4.34 2wh9A12 GLU 3 H -0.05 0.27 0.04 -0.55 8.60 8.31 2wh9A12 GLU 3 HA -0.01 0.18 0.89 -0.75 4.29 4.60 2wh9A12 GLU 3 HB2 0.11 0.01 0.16 -0.04 2.09 2.33 2wh9A12 GLU 3 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 2wh9A12 GLU 3 HG2 0.19 0.03 -0.08 -0.04 2.34 2.44 2wh9A12 GLU 3 HG3 0.18 -0.02 -0.02 -0.04 2.34 2.43 2wh9A12 CYS 4 H -0.32 0.16 -0.24 -0.55 8.50 7.54 2wh9A12 CYS 4 HA -0.61 0.36 0.80 -0.75 4.58 4.37 2wh9A12 CYS 4 HB2 -0.20 -0.00 -0.11 -0.04 2.97 2.62 2wh9A12 CYS 4 HB3 -0.23 -0.01 -0.02 -0.04 2.97 2.66 2wh9A12 GLY 5 H -0.36 0.08 0.16 -0.55 8.43 7.77 2wh9A12 GLY 5 HA2 -0.19 0.01 0.28 -0.51 4.01 3.60 2wh9A12 GLY 5 HA3 -0.66 0.10 0.71 -0.51 4.01 3.66 2wh9A12 GLY 6 H -0.02 0.11 0.09 -0.55 8.43 8.06 2wh9A12 GLY 6 HA2 -0.24 -0.03 0.37 -0.51 4.01 3.60 2wh9A12 GLY 6 HA3 -0.94 0.17 0.59 -0.51 4.01 3.32 2wh9A12 PHE 7 H -0.15 0.11 0.13 -0.55 8.34 7.87 2wh9A12 PHE 7 HA -0.49 0.07 0.58 -0.75 4.62 4.02 2wh9A12 PHE 7 HB2 -0.06 -0.00 0.10 -0.04 3.15 3.14 2wh9A12 PHE 7 HB3 -0.20 -0.01 0.12 -0.04 3.06 2.92 2wh9A12 PHE 7 HD2 -0.28 -0.02 0.09 -0.04 7.28 7.02 2wh9A12 PHE 7 HE2 0.16 -0.00 0.06 -0.04 7.38 7.55 2wh9A12 PHE 7 HZ 0.09 0.01 0.04 -0.04 7.32 7.42 2wh9A12 TRP 8 H 0.10 -0.13 -0.16 -0.55 7.97 7.24 2wh9A12 TRP 8 HA -0.18 0.20 0.48 -0.75 4.62 4.37 2wh9A12 TRP 8 HB2 -0.15 -0.04 0.17 -0.04 3.23 3.17 2wh9A12 TRP 8 HB3 -0.36 -0.03 -0.29 -0.04 3.23 2.51 2wh9A12 TRP 8 HD1 -0.29 0.13 0.04 -0.04 7.22 7.07 2wh9A12 TRP 8 HE1 -0.20 -0.04 -0.04 -0.04 10.20 9.88 2wh9A12 TRP 8 HE3 -0.14 -0.03 0.03 -0.04 7.59 7.41 2wh9A12 TRP 8 HZ2 -0.41 -0.02 -0.03 -0.04 7.44 6.93 2wh9A12 TRP 8 HZ3 -0.14 -0.01 -0.01 -0.04 7.13 6.92 2wh9A12 TRP 8 HH2 -0.24 -0.01 -0.02 -0.04 7.19 6.88 2wh9A12 TRP 9 H 0.10 0.36 0.06 -0.55 7.97 7.95 2wh9A12 TRP 9 HA -0.15 0.20 0.64 -0.75 4.62 4.56 2wh9A12 TRP 9 HB2 -0.11 0.11 -0.06 -0.04 3.23 3.13 2wh9A12 TRP 9 HB3 -0.14 -0.22 0.19 -0.04 3.23 3.03 2wh9A12 TRP 9 HD1 -0.09 -0.21 0.06 -0.04 7.22 6.95 2wh9A12 TRP 9 HE1 -0.04 -0.05 0.04 -0.04 10.20 10.11 2wh9A12 TRP 9 HE3 -0.07 0.05 -0.19 -0.04 7.59 7.34 2wh9A12 TRP 9 HZ2 -0.03 -0.06 -0.03 -0.04 7.44 7.29 2wh9A12 TRP 9 HZ3 -0.04 0.05 0.02 -0.04 7.13 7.13 2wh9A12 TRP 9 HH2 -0.03 -0.02 0.00 -0.04 7.19 7.10 2wh9A12 LYS 10 H -0.19 0.19 0.08 -0.55 8.42 7.94 2wh9A12 LYS 10 HA -0.20 0.36 1.09 -0.75 4.32 4.82 2wh9A12 LYS 10 HB2 -0.20 0.04 -0.01 -0.04 1.87 1.66 2wh9A12 LYS 10 HB3 -0.44 -0.04 0.15 -0.04 1.79 1.42 2wh9A12 LYS 10 HG2 -0.36 -0.03 -0.03 -0.04 1.46 1.00 2wh9A12 LYS 10 HG3 -0.48 -0.05 -0.26 -0.04 1.46 0.63 2wh9A12 LYS 10 HD2 -0.51 -0.04 -0.08 -0.04 1.69 1.02 2wh9A12 LYS 10 HD3 -0.38 0.21 0.05 -0.04 1.68 1.52 2wh9A12 LYS 10 HE2 -0.19 -0.00 -0.04 -0.04 2.99 2.72 2wh9A12 LYS 10 HE3 -0.22 -0.05 -0.03 -0.04 2.99 2.64 2wh9A12 CYS 11 H -0.00 0.48 -0.08 -0.55 8.50 8.34 2wh9A12 CYS 11 HA 0.12 0.21 0.84 -0.75 4.58 4.99 2wh9A12 CYS 11 HB2 0.10 0.05 -0.21 -0.04 2.97 2.87 2wh9A12 CYS 11 HB3 0.05 0.02 -0.15 -0.04 2.97 2.86 2wh9A12 GLY 12 H 0.05 0.24 0.02 -0.55 8.43 8.20 2wh9A12 GLY 12 HA2 0.01 0.07 0.36 -0.51 4.01 3.93 2wh9A12 GLY 12 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 2wh9A12 SER 13 H 0.01 0.18 0.06 -0.55 8.46 8.16 2wh9A12 SER 13 HA 0.01 0.08 0.63 -0.75 4.49 4.45 2wh9A12 SER 13 HB2 0.00 0.01 0.10 -0.04 3.95 4.03 2wh9A12 SER 13 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2wh9A12 GLY 14 H 0.02 0.23 0.29 -0.55 8.43 8.42 2wh9A12 GLY 14 HA2 0.01 0.19 0.91 -0.51 4.01 4.62 2wh9A12 GLY 14 HA3 0.01 -0.01 0.30 -0.51 4.01 3.81 2wh9A12 LYS 15 H 0.03 0.16 0.18 -0.55 8.42 8.23 2wh9A12 LYS 15 HA 0.08 0.17 0.74 -0.75 4.32 4.56 2wh9A12 LYS 15 HB2 0.18 0.21 0.15 -0.04 1.87 2.37 2wh9A12 LYS 15 HB3 0.07 -0.26 -0.13 -0.04 1.79 1.43 2wh9A12 LYS 15 HG2 0.03 -0.07 -0.22 -0.04 1.46 1.16 2wh9A12 LYS 15 HG3 0.05 0.18 -0.12 -0.04 1.46 1.53 2wh9A12 LYS 15 HD2 0.20 -0.04 0.12 -0.04 1.69 1.92 2wh9A12 LYS 15 HD3 0.36 0.20 0.15 -0.04 1.68 2.35 2wh9A12 LYS 15 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.85 2wh9A12 LYS 15 HE3 -0.27 -0.08 0.05 -0.04 2.99 2.65 2wh9A12 PRO 16 HA 0.00 0.06 0.59 -0.51 4.44 4.58 2wh9A12 PRO 16 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.32 2wh9A12 PRO 16 HB3 -0.15 0.18 0.04 -0.04 2.02 2.05 2wh9A12 PRO 16 HG2 0.09 0.00 0.09 -0.04 2.03 2.17 2wh9A12 PRO 16 HG3 0.00 0.14 0.08 -0.04 2.03 2.21 2wh9A12 PRO 16 HD2 0.21 0.11 0.26 -0.04 3.68 4.23 2wh9A12 PRO 16 HD3 0.38 0.15 0.19 -0.04 3.65 4.33 2wh9A12 ALA 17 H -0.05 0.07 0.16 -0.55 8.40 8.04 2wh9A12 ALA 17 HA -0.01 0.08 0.54 -0.75 4.34 4.19 2wh9A12 ALA 17 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2wh9A12 CYS 18 H -0.02 0.07 0.10 -0.55 8.50 8.10 2wh9A12 CYS 18 HA -0.17 -0.10 0.53 -0.75 4.58 4.09 2wh9A12 CYS 18 HB2 0.05 -0.04 -0.13 -0.04 2.97 2.81 2wh9A12 CYS 18 HB3 0.05 0.45 -0.28 -0.04 2.97 3.15 2wh9A12 CYS 19 H 0.01 0.22 0.26 -0.55 8.50 8.45 2wh9A12 CYS 19 HA -0.03 0.12 0.45 -0.75 4.58 4.37 2wh9A12 CYS 19 HB2 0.09 -0.15 0.14 -0.04 2.97 3.01 2wh9A12 CYS 19 HB3 0.20 0.22 0.19 -0.04 2.97 3.54 2wh9A12 PRO 20 HA -0.00 0.12 0.38 -0.51 4.44 4.43 2wh9A12 PRO 20 HB2 -0.01 0.04 0.11 -0.04 2.28 2.38 2wh9A12 PRO 20 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.95 2wh9A12 PRO 20 HG2 -0.01 0.06 0.09 -0.04 2.03 2.14 2wh9A12 PRO 20 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2wh9A12 PRO 20 HD2 -0.01 0.13 0.23 -0.04 3.68 3.98 2wh9A12 PRO 20 HD3 0.01 0.05 0.20 -0.04 3.65 3.87 2wh9A12 LYS 21 H -0.03 -0.05 -0.34 -0.55 8.42 7.44 2wh9A12 LYS 21 HA -0.08 0.17 0.71 -0.75 4.32 4.37 2wh9A12 LYS 21 HB2 -0.36 0.01 -0.05 -0.04 1.87 1.44 2wh9A12 LYS 21 HB3 -0.34 -0.06 0.03 -0.04 1.79 1.37 2wh9A12 LYS 21 HG2 -0.07 0.06 -0.05 -0.04 1.46 1.37 2wh9A12 LYS 21 HG3 -0.08 -0.01 -0.02 -0.04 1.46 1.31 2wh9A12 LYS 21 HD2 -0.04 -0.11 -0.04 -0.04 1.69 1.46 2wh9A12 LYS 21 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 2wh9A12 LYS 21 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2wh9A12 LYS 21 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2wh9A12 TYR 22 H 0.02 -0.12 -0.16 -0.55 8.29 7.48 2wh9A12 TYR 22 HA 0.08 0.26 0.72 -0.75 4.56 4.87 2wh9A12 TYR 22 HB2 0.00 0.05 -0.20 -0.04 3.06 2.87 2wh9A12 TYR 22 HB3 -0.03 -0.11 0.00 -0.04 2.98 2.81 2wh9A12 TYR 22 HD2 -0.13 -0.05 -0.23 -0.04 7.15 6.70 2wh9A12 TYR 22 HE2 -0.71 -0.04 -0.11 -0.04 6.85 5.95 2wh9A12 VAL 23 H 0.19 0.63 0.23 -0.55 8.24 8.74 2wh9A12 VAL 23 HA 0.07 0.11 0.76 -0.75 4.13 4.31 2wh9A12 VAL 23 HB 0.06 -0.01 -0.00 -0.04 2.12 2.13 2wh9A12 VAL 23 HG13 0.05 0.02 -0.33 -0.04 0.97 0.67 2wh9A12 VAL 23 HG23 0.10 0.03 -0.14 -0.04 0.95 0.90 2wh9A12 CYS 24 H 0.05 0.11 0.10 -0.55 8.50 8.21 2wh9A12 CYS 24 HA 0.06 0.21 0.58 -0.75 4.58 4.68 2wh9A12 CYS 24 HB2 0.03 0.00 0.04 -0.04 2.97 3.01 2wh9A12 CYS 24 HB3 0.04 -0.12 0.02 -0.04 2.97 2.87 2wh9A12 SER 25 H 0.08 0.55 0.40 -0.55 8.46 8.95 2wh9A12 SER 25 HA 0.07 0.05 0.43 -0.75 4.49 4.29 2wh9A12 SER 25 HB2 0.12 -0.29 0.08 -0.04 3.95 3.82 2wh9A12 SER 25 HB3 0.16 0.12 0.27 -0.04 3.93 4.43 2wh9A12 PRO 26 HA -0.01 0.12 0.38 -0.51 4.44 4.41 2wh9A12 PRO 26 HB2 -0.01 0.04 0.10 -0.04 2.28 2.37 2wh9A12 PRO 26 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.93 2wh9A12 PRO 26 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 2wh9A12 PRO 26 HG3 -0.02 -0.05 0.11 -0.04 2.03 2.03 2wh9A12 PRO 26 HD2 0.03 0.21 0.20 -0.04 3.68 4.08 2wh9A12 PRO 26 HD3 0.04 0.04 0.24 -0.04 3.65 3.93 2wh9A12 LYS 27 H -0.06 0.04 -0.11 -0.55 8.42 7.74 2wh9A12 LYS 27 HA -0.25 0.12 0.56 -0.75 4.32 3.99 2wh9A12 LYS 27 HB2 -0.37 -0.11 0.15 -0.04 1.87 1.50 2wh9A12 LYS 27 HB3 -0.23 -0.00 0.08 -0.04 1.79 1.59 2wh9A12 LYS 27 HG2 -1.40 0.02 -0.20 -0.04 1.46 -0.16 2wh9A12 LYS 27 HG3 -0.66 -0.02 -0.02 -0.04 1.46 0.72 2wh9A12 LYS 27 HD2 -0.37 0.06 0.05 -0.04 1.69 1.38 2wh9A12 LYS 27 HD3 -0.48 -0.02 -0.01 -0.04 1.68 1.13 2wh9A12 LYS 27 HE2 -0.20 -0.01 -0.00 -0.04 2.99 2.73 2wh9A12 LYS 27 HE3 -0.18 -0.01 -0.02 -0.04 2.99 2.74 2wh9A12 TRP 28 H -0.02 0.01 0.01 -0.55 7.97 7.41 2wh9A12 TRP 28 HA -0.01 0.14 0.69 -0.75 4.62 4.68 2wh9A12 TRP 28 HB2 -0.01 0.04 -0.02 -0.04 3.23 3.20 2wh9A12 TRP 28 HB3 0.06 -0.02 0.08 -0.04 3.23 3.31 2wh9A12 TRP 28 HD1 0.11 0.01 0.02 -0.04 7.22 7.31 2wh9A12 TRP 28 HE1 0.07 0.00 -0.02 -0.04 10.20 10.21 2wh9A12 TRP 28 HE3 0.00 0.01 0.02 -0.04 7.59 7.58 2wh9A12 TRP 28 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.41 2wh9A12 TRP 28 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.10 2wh9A12 TRP 28 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.15 2wh9A12 GLY 29 H 0.21 0.11 0.09 -0.55 8.43 8.30 2wh9A12 GLY 29 HA2 0.02 0.03 0.45 -0.51 4.01 4.01 2wh9A12 GLY 29 HA3 0.04 0.21 0.52 -0.51 4.01 4.27 2wh9A12 LEU 30 H 0.05 0.59 -0.18 -0.55 8.37 8.28 2wh9A12 LEU 30 HA -0.16 0.18 0.83 -0.75 4.35 4.45 2wh9A12 LEU 30 HB2 -0.66 -0.04 -0.04 -0.04 1.64 0.87 2wh9A12 LEU 30 HB3 -0.27 -0.09 -0.12 -0.04 1.64 1.12 2wh9A12 LEU 30 HG -0.49 0.10 -0.46 -0.04 1.64 0.74 2wh9A12 LEU 30 HD13 -0.55 -0.05 -0.16 -0.04 0.93 0.13 2wh9A12 LEU 30 HD23 -1.75 -0.05 -0.17 -0.04 0.89 -1.12 2wh9A12 CYS 31 H -0.02 0.17 -0.02 -0.55 8.50 8.08 2wh9A12 CYS 31 HA 0.07 0.40 0.78 -0.75 4.58 5.08 2wh9A12 CYS 31 HB2 0.05 0.13 -0.24 -0.04 2.97 2.87 2wh9A12 CYS 31 HB3 0.10 -0.30 -0.00 -0.04 2.97 2.72 2wh9A12 ASN 32 H 0.13 0.52 0.28 -0.55 8.53 8.92 2wh9A12 ASN 32 HA 0.05 0.21 0.88 -0.75 4.76 5.14 2wh9A12 ASN 32 HB2 0.05 0.11 0.01 -0.04 2.88 3.01 2wh9A12 ASN 32 HB3 0.11 -0.13 0.24 -0.04 2.79 2.97 2wh9A12 ASN 32 HD21 0.23 -0.02 -0.07 -0.04 7.03 7.14 2wh9A12 ASN 32 HD22 0.20 -0.07 0.01 -0.04 7.74 7.84 2wh9A12 PHE 33 H 0.35 0.06 0.21 -0.55 8.34 8.41 2wh9A12 PHE 33 HA 0.20 0.10 0.43 -0.75 4.62 4.60 2wh9A12 PHE 33 HB2 0.13 0.10 0.09 -0.04 3.15 3.43 2wh9A12 PHE 33 HB3 0.29 -0.05 0.16 -0.04 3.06 3.42 2wh9A12 PHE 33 HD2 0.14 0.07 0.04 -0.04 7.28 7.49 2wh9A12 PHE 33 HE2 -0.27 -0.02 -0.01 -0.04 7.38 7.03 2wh9A12 PHE 33 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 2wh9A12 PRO 34 HA 0.13 0.08 0.43 -0.51 4.44 4.57 2wh9A12 PRO 34 HB2 0.08 0.07 0.12 -0.04 2.28 2.51 2wh9A12 PRO 34 HB3 0.06 -0.00 0.15 -0.04 2.02 2.19 2wh9A12 PRO 34 HG2 0.05 0.10 0.10 -0.04 2.03 2.25 2wh9A12 PRO 34 HG3 0.06 -0.04 -0.05 -0.04 2.03 1.96 2wh9A12 PRO 34 HD2 0.18 0.48 0.31 -0.04 3.68 4.61 2wh9A12 PRO 34 HD3 0.28 -0.03 0.19 -0.04 3.65 4.05 2wh9A12 MET 35 H 0.07 0.19 0.17 -0.55 8.47 8.34 2wh9A12 MET 35 HA 0.07 0.22 0.89 -0.75 4.52 4.95 2wh9A12 MET 35 HB2 0.05 -0.03 0.05 -0.04 2.15 2.18 2wh9A12 MET 35 HB3 0.05 -0.01 0.04 -0.04 2.03 2.06 2wh9A12 MET 35 HG2 0.07 -0.04 -0.05 -0.04 2.63 2.57 2wh9A12 MET 35 HG3 0.09 -0.03 -0.32 -0.04 2.56 2.25 2wh9A12 MET 35 HE3 0.13 -0.01 -0.04 -0.04 2.10 2.13 2wh9A12 PRO 36 HA 0.01 0.13 0.25 -0.51 4.44 4.32 2wh9A12 PRO 36 HB2 0.00 0.03 0.05 -0.04 2.28 2.33 2wh9A12 PRO 36 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2wh9A12 PRO 36 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 2wh9A12 PRO 36 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2wh9A12 PRO 36 HD2 0.03 0.17 0.13 -0.04 3.68 3.97 2wh9A12 PRO 36 HD3 0.04 0.10 0.18 -0.04 3.65 3.92