============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 3.017 8.289 -0.343 -99.200 -91.000 TRP 13 1.040 -6.516 0.257 -9.953 -99.200 -91.000 TRP6 13 1.020 -8.470 -1.013 -9.981 -99.200 -91.000 HIS 20 0.900 3.553 -3.375 -2.029 -99.200 -91.000 TYR 35 0.840 -5.980 4.974 -0.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crdA4 PHE 2 H 0.09 0.07 0.10 -0.55 8.34 8.05 2crdA4 PHE 2 HA 0.00 -0.04 0.34 -0.75 4.62 4.17 2crdA4 PHE 2 HB2 -0.01 -0.04 0.01 -0.04 3.15 3.08 2crdA4 PHE 2 HB3 0.01 0.03 -0.15 -0.04 3.06 2.91 2crdA4 PHE 2 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.21 2crdA4 PHE 2 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 2crdA4 PHE 2 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.22 2crdA4 THR 3 H 0.01 0.48 0.26 -0.55 8.28 8.48 2crdA4 THR 3 HA 0.08 0.17 0.75 -0.75 4.39 4.64 2crdA4 THR 3 HB 0.02 -0.03 0.04 -0.04 4.32 4.30 2crdA4 THR 3 HG23 0.09 0.00 -0.21 -0.04 1.22 1.07 2crdA4 ASN 4 H 0.02 0.18 0.09 -0.55 8.53 8.28 2crdA4 ASN 4 HA -0.02 0.15 0.50 -0.75 4.76 4.63 2crdA4 ASN 4 HB2 0.01 0.00 0.09 -0.04 2.88 2.94 2crdA4 ASN 4 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 2crdA4 ASN 4 HD21 0.03 -0.01 0.06 -0.04 7.03 7.07 2crdA4 ASN 4 HD22 0.04 0.05 -0.03 -0.04 7.74 7.76 2crdA4 VAL 5 H -0.02 -0.00 -0.89 -0.55 8.24 6.78 2crdA4 VAL 5 HA -0.01 0.11 0.72 -0.75 4.13 4.20 2crdA4 VAL 5 HB -0.01 -0.05 0.06 -0.04 2.12 2.08 2crdA4 VAL 5 HG13 0.00 0.03 -0.11 -0.04 0.97 0.86 2crdA4 VAL 5 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.82 2crdA4 SER 6 H -0.02 0.11 0.17 -0.55 8.46 8.18 2crdA4 SER 6 HA -0.04 0.07 0.69 -0.75 4.49 4.46 2crdA4 SER 6 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.93 2crdA4 SER 6 HB3 -0.02 0.08 0.19 -0.04 3.93 4.14 2crdA4 CYS 7 H -0.01 0.33 0.06 -0.55 8.50 8.33 2crdA4 CYS 7 HA -0.00 0.12 0.53 -0.75 4.58 4.47 2crdA4 CYS 7 HB2 0.01 -0.19 -0.02 -0.04 2.97 2.73 2crdA4 CYS 7 HB3 0.01 0.12 -0.48 -0.04 2.97 2.58 2crdA4 THR 8 H -0.00 -0.05 0.12 -0.55 8.28 7.81 2crdA4 THR 8 HA -0.01 0.20 0.67 -0.75 4.39 4.51 2crdA4 THR 8 HB -0.01 0.03 0.02 -0.04 4.32 4.32 2crdA4 THR 8 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 2crdA4 THR 9 H -0.01 0.04 0.21 -0.55 8.28 7.98 2crdA4 THR 9 HA -0.02 0.24 0.81 -0.75 4.39 4.67 2crdA4 THR 9 HB -0.05 -0.01 0.08 -0.04 4.32 4.30 2crdA4 THR 9 HG23 -0.03 0.04 -0.17 -0.04 1.22 1.02 2crdA4 SER 10 H -0.03 0.28 0.14 -0.55 8.46 8.30 2crdA4 SER 10 HA 0.05 0.03 0.30 -0.75 4.49 4.11 2crdA4 SER 10 HB2 0.06 0.16 0.13 -0.04 3.95 4.26 2crdA4 SER 10 HB3 0.01 0.02 0.18 -0.04 3.93 4.10 2crdA4 LYS 11 H -0.10 0.02 -0.63 -0.55 8.42 7.16 2crdA4 LYS 11 HA -0.29 0.10 0.33 -0.75 4.32 3.70 2crdA4 LYS 11 HB2 -0.12 -0.04 0.06 -0.04 1.87 1.73 2crdA4 LYS 11 HB3 -0.06 0.03 -0.03 -0.04 1.79 1.68 2crdA4 LYS 11 HG2 -0.08 0.02 0.03 -0.04 1.46 1.38 2crdA4 LYS 11 HG3 -0.18 0.02 0.05 -0.04 1.46 1.30 2crdA4 LYS 11 HD2 -0.08 -0.02 0.00 -0.04 1.69 1.55 2crdA4 LYS 11 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2crdA4 LYS 11 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.91 2crdA4 LYS 11 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 2crdA4 GLU 12 H -0.00 0.38 -0.33 -0.55 8.60 8.11 2crdA4 GLU 12 HA 0.04 0.08 0.44 -0.75 4.29 4.10 2crdA4 GLU 12 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 2crdA4 GLU 12 HB3 0.03 0.01 0.13 -0.04 1.99 2.11 2crdA4 GLU 12 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 2crdA4 GLU 12 HG3 0.03 0.01 -0.30 -0.04 2.34 2.04 2crdA4 CYS 13 H 0.11 0.11 -0.17 -0.55 8.50 8.00 2crdA4 CYS 13 HA 0.10 0.01 0.24 -0.75 4.58 4.19 2crdA4 CYS 13 HB2 0.35 0.16 -0.13 -0.04 2.97 3.31 2crdA4 CYS 13 HB3 0.19 -0.02 -0.17 -0.04 2.97 2.92 2crdA4 TRP 14 H 0.49 0.33 -0.44 -0.55 7.97 7.80 2crdA4 TRP 14 HA 0.02 0.07 0.26 -0.75 4.62 4.21 2crdA4 TRP 14 HB2 0.01 0.13 0.13 -0.04 3.23 3.45 2crdA4 TRP 14 HB3 0.01 0.02 0.00 -0.04 3.23 3.22 2crdA4 TRP 14 HD1 0.02 -0.11 -0.07 -0.04 7.22 7.02 2crdA4 TRP 14 HE1 0.01 0.20 0.19 -0.04 10.20 10.55 2crdA4 TRP 14 HE3 0.01 -0.01 0.01 -0.04 7.59 7.56 2crdA4 TRP 14 HZ2 -0.00 -0.06 0.05 -0.04 7.44 7.38 2crdA4 TRP 14 HZ3 0.01 -0.02 0.00 -0.04 7.13 7.08 2crdA4 TRP 14 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.11 2crdA4 SER 15 H 0.22 0.28 -0.05 -0.55 8.46 8.36 2crdA4 SER 15 HA 0.09 0.03 0.35 -0.75 4.49 4.21 2crdA4 SER 15 HB2 0.06 0.04 0.15 -0.04 3.95 4.16 2crdA4 SER 15 HB3 0.05 -0.01 0.04 -0.04 3.93 3.96 2crdA4 VAL 16 H 0.07 0.39 -0.24 -0.55 8.24 7.91 2crdA4 VAL 16 HA -0.01 -0.01 0.34 -0.75 4.13 3.69 2crdA4 VAL 16 HB 0.03 0.07 0.11 -0.04 2.12 2.29 2crdA4 VAL 16 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 2crdA4 VAL 16 HG23 0.02 0.02 -0.02 -0.04 0.95 0.94 2crdA4 CYS 17 H 0.02 0.66 -0.02 -0.55 8.50 8.61 2crdA4 CYS 17 HA -0.07 -0.09 0.33 -0.75 4.58 4.00 2crdA4 CYS 17 HB2 -0.07 0.15 0.03 -0.04 2.97 3.04 2crdA4 CYS 17 HB3 -0.03 -0.06 -0.08 -0.04 2.97 2.76 2crdA4 GLN 18 H -0.03 0.53 -0.24 -0.55 8.47 8.19 2crdA4 GLN 18 HA -0.04 0.07 0.43 -0.75 4.36 4.06 2crdA4 GLN 18 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 2crdA4 GLN 18 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.93 2crdA4 GLN 18 HG2 -0.08 0.09 -0.01 -0.04 2.40 2.37 2crdA4 GLN 18 HG3 -0.07 0.09 0.00 -0.04 2.39 2.37 2crdA4 GLN 18 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2crdA4 GLN 18 HE22 0.07 -0.08 -0.02 -0.04 7.69 7.62 2crdA4 ARG 19 H -0.02 0.49 -0.01 -0.55 8.46 8.36 2crdA4 ARG 19 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 2crdA4 ARG 19 HB2 -0.03 0.14 0.22 -0.04 1.90 2.18 2crdA4 ARG 19 HB3 -0.04 -0.05 -0.03 -0.04 1.80 1.64 2crdA4 ARG 19 HG2 -0.01 -0.08 0.01 -0.04 1.67 1.55 2crdA4 ARG 19 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.62 2crdA4 ARG 19 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 2crdA4 ARG 19 HD3 0.01 0.25 0.10 -0.04 3.22 3.54 2crdA4 LEU 20 H -0.13 0.49 -0.07 -0.55 8.37 8.11 2crdA4 LEU 20 HA -0.14 -0.03 0.46 -0.75 4.35 3.89 2crdA4 LEU 20 HB2 -0.46 0.08 0.11 -0.04 1.64 1.33 2crdA4 LEU 20 HB3 -1.14 -0.05 -0.05 -0.04 1.64 0.35 2crdA4 LEU 20 HG -0.13 -0.02 0.02 -0.04 1.64 1.47 2crdA4 LEU 20 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 2crdA4 LEU 20 HD23 -0.11 -0.03 -0.03 -0.04 0.89 0.68 2crdA4 HIS 21 H -0.25 0.57 0.11 -0.55 8.41 8.29 2crdA4 HIS 21 HA -0.01 0.12 0.88 -0.75 4.63 4.86 2crdA4 HIS 21 HB2 -0.02 -0.01 -0.03 -0.04 3.26 3.16 2crdA4 HIS 21 HB3 -0.02 -0.07 0.01 -0.04 3.20 3.08 2crdA4 HIS 21 HD2 -0.00 -0.06 -0.05 -0.04 6.97 6.81 2crdA4 HIS 21 HE1 0.00 -0.00 -0.07 -0.04 7.75 7.63 2crdA4 ASN 22 H 0.08 0.08 0.08 -0.55 8.53 8.22 2crdA4 ASN 22 HA 0.01 0.22 0.64 -0.75 4.76 4.87 2crdA4 ASN 22 HB2 0.01 -0.06 0.24 -0.04 2.88 3.02 2crdA4 ASN 22 HB3 -0.00 -0.00 0.16 -0.04 2.79 2.91 2crdA4 ASN 22 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2crdA4 ASN 22 HD22 0.00 -0.01 0.03 -0.04 7.74 7.73 2crdA4 THR 23 H -0.01 0.61 -0.09 -0.55 8.28 8.24 2crdA4 THR 23 HA -0.04 0.18 0.79 -0.75 4.39 4.57 2crdA4 THR 23 HB -0.06 -0.01 0.16 -0.04 4.32 4.37 2crdA4 THR 23 HG23 0.03 -0.04 -0.32 -0.04 1.22 0.85 2crdA4 SER 24 H -0.15 0.18 0.18 -0.55 8.46 8.12 2crdA4 SER 24 HA -0.31 0.12 0.57 -0.75 4.49 4.13 2crdA4 SER 24 HB2 -0.14 0.12 -0.15 -0.04 3.95 3.75 2crdA4 SER 24 HB3 -0.19 -0.04 0.02 -0.04 3.93 3.68 2crdA4 ARG 25 H -0.23 0.17 0.22 -0.55 8.46 8.08 2crdA4 ARG 25 HA -0.62 0.10 0.63 -0.75 4.34 3.70 2crdA4 ARG 25 HB2 -0.10 0.04 0.08 -0.04 1.90 1.88 2crdA4 ARG 25 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 2crdA4 ARG 25 HG2 -0.03 -0.04 -0.06 -0.04 1.67 1.50 2crdA4 ARG 25 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2crdA4 ARG 25 HD2 0.10 -0.00 0.00 -0.04 3.22 3.28 2crdA4 ARG 25 HD3 -0.01 0.04 0.01 -0.04 3.22 3.21 2crdA4 GLY 26 H -0.03 0.24 0.20 -0.55 8.43 8.30 2crdA4 GLY 26 HA2 0.17 0.03 0.65 -0.51 4.01 4.34 2crdA4 GLY 26 HA3 0.02 0.06 0.18 -0.51 4.01 3.76 2crdA4 LYS 27 H 0.25 0.73 0.36 -0.55 8.42 9.20 2crdA4 LYS 27 HA 0.18 0.08 0.74 -0.75 4.32 4.57 2crdA4 LYS 27 HB2 0.13 0.04 -0.06 -0.04 1.87 1.93 2crdA4 LYS 27 HB3 0.07 -0.06 0.12 -0.04 1.79 1.87 2crdA4 LYS 27 HG2 0.12 0.12 -0.06 -0.04 1.46 1.59 2crdA4 LYS 27 HG3 0.01 -0.12 -0.55 -0.04 1.46 0.76 2crdA4 LYS 27 HD2 -0.14 0.00 -0.07 -0.04 1.69 1.44 2crdA4 LYS 27 HD3 -0.31 0.01 -0.10 -0.04 1.68 1.23 2crdA4 LYS 27 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2crdA4 LYS 27 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2crdA4 CYS 28 H 0.07 0.18 0.12 -0.55 8.50 8.33 2crdA4 CYS 28 HA 0.05 0.17 0.85 -0.75 4.58 4.90 2crdA4 CYS 28 HB2 0.04 0.01 -0.25 -0.04 2.97 2.73 2crdA4 CYS 28 HB3 0.04 -0.14 -0.22 -0.04 2.97 2.61 2crdA4 MET 29 H 0.01 0.55 0.25 -0.55 8.47 8.73 2crdA4 MET 29 HA 0.02 0.15 0.72 -0.75 4.52 4.66 2crdA4 MET 29 HB2 0.05 0.05 0.07 -0.04 2.15 2.29 2crdA4 MET 29 HB3 0.01 0.02 0.15 -0.04 2.03 2.17 2crdA4 MET 29 HG2 0.04 0.09 0.04 -0.04 2.63 2.75 2crdA4 MET 29 HG3 0.01 -0.24 -0.01 -0.04 2.56 2.28 2crdA4 MET 29 HE3 0.04 0.02 0.02 -0.04 2.10 2.14 2crdA4 ASN 30 H 0.01 0.16 0.13 -0.55 8.53 8.28 2crdA4 ASN 30 HA -0.00 0.09 0.22 -0.75 4.76 4.32 2crdA4 ASN 30 HB2 0.00 -0.03 0.15 -0.04 2.88 2.97 2crdA4 ASN 30 HB3 0.00 0.03 -0.04 -0.04 2.79 2.74 2crdA4 ASN 30 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 2crdA4 ASN 30 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 2crdA4 LYS 31 H -0.01 -0.12 -0.69 -0.55 8.42 7.06 2crdA4 LYS 31 HA -0.02 0.08 0.46 -0.75 4.32 4.08 2crdA4 LYS 31 HB2 -0.03 -0.08 0.08 -0.04 1.87 1.79 2crdA4 LYS 31 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.74 2crdA4 LYS 31 HG2 0.00 0.05 -0.00 -0.04 1.46 1.46 2crdA4 LYS 31 HG3 0.00 -0.10 -0.02 -0.04 1.46 1.31 2crdA4 LYS 31 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2crdA4 LYS 31 HD3 0.03 0.04 -0.01 -0.04 1.68 1.69 2crdA4 LYS 31 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2crdA4 LYS 31 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 2crdA4 LYS 32 H -0.08 0.05 0.05 -0.55 8.42 7.89 2crdA4 LYS 32 HA -0.07 -0.01 0.44 -0.75 4.32 3.93 2crdA4 LYS 32 HB2 -0.21 -0.14 -0.36 -0.04 1.87 1.12 2crdA4 LYS 32 HB3 -0.25 0.16 -0.01 -0.04 1.79 1.65 2crdA4 LYS 32 HG2 -0.08 -0.02 -0.61 -0.04 1.46 0.71 2crdA4 LYS 32 HG3 -0.07 0.11 0.15 -0.04 1.46 1.61 2crdA4 LYS 32 HD2 -0.05 -0.00 -0.09 -0.04 1.69 1.51 2crdA4 LYS 32 HD3 -0.08 -0.02 -0.13 -0.04 1.68 1.42 2crdA4 LYS 32 HE2 -0.22 -0.05 -0.10 -0.04 2.99 2.58 2crdA4 LYS 32 HE3 -0.11 0.09 0.00 -0.04 2.99 2.93 2crdA4 CYS 33 H -0.08 0.72 0.29 -0.55 8.50 8.89 2crdA4 CYS 33 HA 0.00 0.03 0.91 -0.75 4.58 4.77 2crdA4 CYS 33 HB2 0.02 -0.08 -0.07 -0.04 2.97 2.80 2crdA4 CYS 33 HB3 -0.00 0.04 0.06 -0.04 2.97 3.03 2crdA4 ARG 34 H 0.09 0.73 0.45 -0.55 8.46 9.17 2crdA4 ARG 34 HA 0.09 0.02 0.72 -0.75 4.34 4.43 2crdA4 ARG 34 HB2 0.16 0.10 0.02 -0.04 1.90 2.13 2crdA4 ARG 34 HB3 0.18 0.04 -0.02 -0.04 1.80 1.97 2crdA4 ARG 34 HG2 0.06 0.01 -0.12 -0.04 1.67 1.58 2crdA4 ARG 34 HG3 0.24 -0.01 0.06 -0.04 1.67 1.92 2crdA4 ARG 34 HD2 0.25 0.02 -0.09 -0.04 3.22 3.37 2crdA4 ARG 34 HD3 0.37 0.02 -0.05 -0.04 3.22 3.52 2crdA4 CYS 35 H 0.08 0.15 0.13 -0.55 8.50 8.32 2crdA4 CYS 35 HA 0.12 0.06 0.80 -0.75 4.58 4.81 2crdA4 CYS 35 HB2 0.06 0.00 0.01 -0.04 2.97 3.00 2crdA4 CYS 35 HB3 0.03 0.12 0.11 -0.04 2.97 3.19 2crdA4 TYR 36 H 0.11 0.62 0.22 -0.55 8.29 8.69 2crdA4 TYR 36 HA 0.00 0.15 0.81 -0.75 4.56 4.77 2crdA4 TYR 36 HB2 -0.01 -0.05 -0.21 -0.04 3.06 2.75 2crdA4 TYR 36 HB3 -0.01 -0.04 -0.09 -0.04 2.98 2.80 2crdA4 TYR 36 HD2 0.03 -0.05 -0.22 -0.04 7.15 6.87 2crdA4 TYR 36 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 2crdA4 SER 37 H 0.07 0.14 0.04 -0.55 8.46 8.16 2crdA4 SER 37 HA -0.00 0.15 0.24 -0.75 4.49 4.13 2crdA4 SER 37 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2crdA4 SER 37 HB3 0.04 0.00 0.09 -0.04 3.93 4.02