============================================================================= 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 2.576 7.124 0.934 -99.200 -91.000 TRP 13 1.040 -6.503 -0.045 -9.687 -99.200 -91.000 TRP6 13 1.020 -8.112 -1.713 -9.411 -99.200 -91.000 HIS 20 0.900 3.616 -3.465 -1.931 -99.200 -91.000 TYR 35 0.840 -5.210 4.947 -0.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crdA11 PHE 2 H 0.20 0.08 0.10 -0.55 8.34 8.17 2crdA11 PHE 2 HA -0.05 -0.08 0.27 -0.75 4.62 4.01 2crdA11 PHE 2 HB2 -0.04 -0.01 0.01 -0.04 3.15 3.07 2crdA11 PHE 2 HB3 -0.02 0.00 -0.10 -0.04 3.06 2.90 2crdA11 PHE 2 HD2 -0.04 0.02 0.01 -0.04 7.28 7.22 2crdA11 PHE 2 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 2crdA11 PHE 2 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 2crdA11 THR 3 H 0.09 0.32 0.19 -0.55 8.28 8.33 2crdA11 THR 3 HA 0.09 0.14 0.70 -0.75 4.39 4.56 2crdA11 THR 3 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 2crdA11 THR 3 HG23 0.04 0.01 -0.22 -0.04 1.22 1.01 2crdA11 ASN 4 H 0.05 0.19 0.10 -0.55 8.53 8.32 2crdA11 ASN 4 HA 0.06 0.15 0.49 -0.75 4.76 4.70 2crdA11 ASN 4 HB2 0.03 0.03 0.18 -0.04 2.88 3.07 2crdA11 ASN 4 HB3 0.04 0.00 0.09 -0.04 2.79 2.88 2crdA11 ASN 4 HD21 0.02 0.01 0.03 -0.04 7.03 7.04 2crdA11 ASN 4 HD22 0.02 0.01 -0.04 -0.04 7.74 7.68 2crdA11 VAL 5 H 0.03 0.01 -0.86 -0.55 8.24 6.88 2crdA11 VAL 5 HA 0.02 0.10 0.67 -0.75 4.13 4.17 2crdA11 VAL 5 HB 0.02 -0.04 0.04 -0.04 2.12 2.10 2crdA11 VAL 5 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 2crdA11 VAL 5 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 2crdA11 SER 6 H 0.02 0.10 0.18 -0.55 8.46 8.22 2crdA11 SER 6 HA 0.03 0.13 0.67 -0.75 4.49 4.56 2crdA11 SER 6 HB2 0.02 0.07 0.13 -0.04 3.95 4.13 2crdA11 SER 6 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 2crdA11 CYS 7 H 0.02 0.30 0.08 -0.55 8.50 8.35 2crdA11 CYS 7 HA 0.02 0.13 0.63 -0.75 4.58 4.61 2crdA11 CYS 7 HB2 0.03 -0.16 -0.06 -0.04 2.97 2.74 2crdA11 CYS 7 HB3 0.03 0.06 -0.40 -0.04 2.97 2.62 2crdA11 THR 8 H 0.02 -0.03 0.10 -0.55 8.28 7.83 2crdA11 THR 8 HA 0.01 0.19 0.63 -0.75 4.39 4.47 2crdA11 THR 8 HB 0.01 0.03 0.00 -0.04 4.32 4.32 2crdA11 THR 8 HG23 0.01 0.02 -0.21 -0.04 1.22 0.99 2crdA11 THR 9 H 0.01 0.06 0.20 -0.55 8.28 8.00 2crdA11 THR 9 HA 0.00 0.24 0.88 -0.75 4.39 4.76 2crdA11 THR 9 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 2crdA11 THR 9 HG23 -0.01 0.04 -0.14 -0.04 1.22 1.07 2crdA11 SER 10 H 0.01 0.28 0.13 -0.55 8.46 8.32 2crdA11 SER 10 HA 0.07 0.03 0.27 -0.75 4.49 4.10 2crdA11 SER 10 HB2 0.07 0.10 0.10 -0.04 3.95 4.19 2crdA11 SER 10 HB3 0.03 0.04 0.16 -0.04 3.93 4.12 2crdA11 LYS 11 H -0.03 0.04 -0.55 -0.55 8.42 7.33 2crdA11 LYS 11 HA -0.19 0.11 0.36 -0.75 4.32 3.85 2crdA11 LYS 11 HB2 -0.04 0.02 -0.03 -0.04 1.87 1.77 2crdA11 LYS 11 HB3 -0.10 0.06 0.07 -0.04 1.79 1.78 2crdA11 LYS 11 HG2 -0.16 0.05 0.01 -0.04 1.46 1.31 2crdA11 LYS 11 HG3 -0.07 -0.12 0.00 -0.04 1.46 1.23 2crdA11 LYS 11 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 2crdA11 LYS 11 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.59 2crdA11 LYS 11 HE2 -0.08 0.03 0.00 -0.04 2.99 2.90 2crdA11 LYS 11 HE3 -0.13 0.01 0.01 -0.04 2.99 2.84 2crdA11 GLU 12 H 0.04 0.42 -0.36 -0.55 8.60 8.15 2crdA11 GLU 12 HA 0.06 0.07 0.41 -0.75 4.29 4.07 2crdA11 GLU 12 HB2 0.03 -0.04 0.13 -0.04 2.09 2.16 2crdA11 GLU 12 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 2crdA11 GLU 12 HG2 0.03 0.12 -0.00 -0.04 2.34 2.45 2crdA11 GLU 12 HG3 0.04 0.00 -0.38 -0.04 2.34 1.97 2crdA11 CYS 13 H 0.13 0.17 -0.14 -0.55 8.50 8.12 2crdA11 CYS 13 HA 0.06 0.03 0.26 -0.75 4.58 4.18 2crdA11 CYS 13 HB2 0.14 0.04 -0.17 -0.04 2.97 2.93 2crdA11 CYS 13 HB3 0.04 -0.03 -0.07 -0.04 2.97 2.87 2crdA11 TRP 14 H 0.47 0.18 -0.53 -0.55 7.97 7.55 2crdA11 TRP 14 HA 0.01 0.10 0.26 -0.75 4.62 4.23 2crdA11 TRP 14 HB2 0.00 0.13 0.13 -0.04 3.23 3.46 2crdA11 TRP 14 HB3 0.00 0.02 -0.01 -0.04 3.23 3.19 2crdA11 TRP 14 HD1 0.01 -0.03 -0.07 -0.04 7.22 7.09 2crdA11 TRP 14 HE1 0.01 0.12 0.14 -0.04 10.20 10.43 2crdA11 TRP 14 HE3 0.00 -0.03 0.01 -0.04 7.59 7.52 2crdA11 TRP 14 HZ2 0.01 -0.08 0.02 -0.04 7.44 7.35 2crdA11 TRP 14 HZ3 0.00 -0.02 -0.01 -0.04 7.13 7.06 2crdA11 TRP 14 HH2 0.00 -0.04 -0.05 -0.04 7.19 7.06 2crdA11 SER 15 H 0.23 0.28 -0.04 -0.55 8.46 8.38 2crdA11 SER 15 HA 0.10 0.03 0.36 -0.75 4.49 4.23 2crdA11 SER 15 HB2 0.05 -0.00 0.01 -0.04 3.95 3.96 2crdA11 SER 15 HB3 0.08 -0.00 0.13 -0.04 3.93 4.09 2crdA11 VAL 16 H 0.06 0.35 -0.28 -0.55 8.24 7.82 2crdA11 VAL 16 HA -0.02 -0.00 0.35 -0.75 4.13 3.70 2crdA11 VAL 16 HB 0.01 0.07 0.09 -0.04 2.12 2.26 2crdA11 VAL 16 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2crdA11 VAL 16 HG23 0.02 0.02 -0.01 -0.04 0.95 0.93 2crdA11 CYS 17 H -0.02 0.69 -0.06 -0.55 8.50 8.56 2crdA11 CYS 17 HA -0.11 -0.08 0.34 -0.75 4.58 3.98 2crdA11 CYS 17 HB2 -0.15 0.11 -0.04 -0.04 2.97 2.84 2crdA11 CYS 17 HB3 -0.08 -0.11 -0.07 -0.04 2.97 2.67 2crdA11 GLN 18 H -0.04 0.54 -0.20 -0.55 8.47 8.22 2crdA11 GLN 18 HA -0.05 0.03 0.39 -0.75 4.36 3.98 2crdA11 GLN 18 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 2crdA11 GLN 18 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 2crdA11 GLN 18 HG2 -0.04 0.10 0.03 -0.04 2.40 2.45 2crdA11 GLN 18 HG3 -0.04 0.12 0.01 -0.04 2.39 2.44 2crdA11 GLN 18 HE21 0.26 0.00 -0.33 -0.04 6.97 6.87 2crdA11 GLN 18 HE22 0.31 -0.08 -0.09 -0.04 7.69 7.79 2crdA11 ARG 19 H -0.03 0.46 -0.10 -0.55 8.46 8.23 2crdA11 ARG 19 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 2crdA11 ARG 19 HB2 -0.05 0.10 0.21 -0.04 1.90 2.12 2crdA11 ARG 19 HB3 -0.04 -0.06 -0.00 -0.04 1.80 1.65 2crdA11 ARG 19 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 2crdA11 ARG 19 HG3 -0.01 0.01 0.06 -0.04 1.67 1.70 2crdA11 ARG 19 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 2crdA11 ARG 19 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.09 2crdA11 LEU 20 H -0.16 0.47 -0.03 -0.55 8.37 8.11 2crdA11 LEU 20 HA -0.16 -0.02 0.48 -0.75 4.35 3.90 2crdA11 LEU 20 HB2 -0.52 0.06 0.14 -0.04 1.64 1.29 2crdA11 LEU 20 HB3 -1.08 -0.06 -0.03 -0.04 1.64 0.43 2crdA11 LEU 20 HG -0.14 -0.03 0.03 -0.04 1.64 1.47 2crdA11 LEU 20 HD13 -0.09 0.02 -0.03 -0.04 0.93 0.78 2crdA11 LEU 20 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.69 2crdA11 HIS 21 H -0.31 0.51 0.11 -0.55 8.41 8.17 2crdA11 HIS 21 HA -0.03 0.14 0.83 -0.75 4.63 4.83 2crdA11 HIS 21 HB2 -0.06 -0.02 -0.06 -0.04 3.26 3.08 2crdA11 HIS 21 HB3 -0.04 -0.10 0.06 -0.04 3.20 3.08 2crdA11 HIS 21 HD2 -0.06 -0.05 -0.06 -0.04 6.97 6.76 2crdA11 HIS 21 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.62 2crdA11 ASN 22 H 0.07 0.07 0.05 -0.55 8.53 8.17 2crdA11 ASN 22 HA -0.00 0.28 0.83 -0.75 4.76 5.11 2crdA11 ASN 22 HB2 0.00 -0.07 0.22 -0.04 2.88 2.99 2crdA11 ASN 22 HB3 -0.00 -0.01 0.15 -0.04 2.79 2.89 2crdA11 ASN 22 HD21 0.03 -0.08 0.04 -0.04 7.03 6.98 2crdA11 ASN 22 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 2crdA11 THR 23 H -0.04 0.37 -0.27 -0.55 8.28 7.79 2crdA11 THR 23 HA -0.07 0.18 0.76 -0.75 4.39 4.50 2crdA11 THR 23 HB -0.12 0.08 0.17 -0.04 4.32 4.40 2crdA11 THR 23 HG23 -0.03 -0.02 -0.32 -0.04 1.22 0.80 2crdA11 SER 24 H -0.25 0.20 0.17 -0.55 8.46 8.04 2crdA11 SER 24 HA -0.47 0.10 0.49 -0.75 4.49 3.85 2crdA11 SER 24 HB2 -0.32 -0.04 0.01 -0.04 3.95 3.55 2crdA11 SER 24 HB3 -0.15 0.16 -0.15 -0.04 3.93 3.75 2crdA11 ARG 25 H -0.33 0.17 0.23 -0.55 8.46 7.97 2crdA11 ARG 25 HA -0.46 0.04 0.55 -0.75 4.34 3.71 2crdA11 ARG 25 HB2 -0.10 0.24 0.10 -0.04 1.90 2.10 2crdA11 ARG 25 HB3 -0.03 -0.06 -0.03 -0.04 1.80 1.64 2crdA11 ARG 25 HG2 0.02 -0.01 0.03 -0.04 1.67 1.68 2crdA11 ARG 25 HG3 -0.13 -0.04 0.03 -0.04 1.67 1.49 2crdA11 ARG 25 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 2crdA11 ARG 25 HD3 -0.03 0.21 0.00 -0.04 3.22 3.36 2crdA11 GLY 26 H 0.02 0.24 0.27 -0.55 8.43 8.41 2crdA11 GLY 26 HA2 0.09 0.04 0.56 -0.51 4.01 4.19 2crdA11 GLY 26 HA3 -0.09 0.04 0.29 -0.51 4.01 3.74 2crdA11 LYS 27 H 0.14 0.72 0.38 -0.55 8.42 9.09 2crdA11 LYS 27 HA 0.16 0.07 0.60 -0.75 4.32 4.39 2crdA11 LYS 27 HB2 0.06 -0.04 0.16 -0.04 1.87 2.00 2crdA11 LYS 27 HB3 0.09 0.10 0.03 -0.04 1.79 1.97 2crdA11 LYS 27 HG2 0.10 -0.08 -0.30 -0.04 1.46 1.14 2crdA11 LYS 27 HG3 0.14 0.03 -0.17 -0.04 1.46 1.42 2crdA11 LYS 27 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.56 2crdA11 LYS 27 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 2crdA11 LYS 27 HE2 -0.52 -0.02 -0.13 -0.04 2.99 2.27 2crdA11 LYS 27 HE3 -0.49 0.01 -0.12 -0.04 2.99 2.34 2crdA11 CYS 28 H 0.06 0.20 0.19 -0.55 8.50 8.40 2crdA11 CYS 28 HA 0.04 0.14 0.98 -0.75 4.58 5.00 2crdA11 CYS 28 HB2 0.06 -0.07 -0.25 -0.04 2.97 2.67 2crdA11 CYS 28 HB3 0.04 -0.07 -0.15 -0.04 2.97 2.75 2crdA11 MET 29 H 0.04 0.75 0.33 -0.55 8.47 9.04 2crdA11 MET 29 HA 0.03 0.15 0.83 -0.75 4.52 4.79 2crdA11 MET 29 HB2 0.05 -0.02 0.10 -0.04 2.15 2.24 2crdA11 MET 29 HB3 0.05 -0.02 0.10 -0.04 2.03 2.11 2crdA11 MET 29 HG2 0.05 0.05 -0.11 -0.04 2.63 2.58 2crdA11 MET 29 HG3 0.05 -0.04 -0.18 -0.04 2.56 2.35 2crdA11 MET 29 HE3 0.06 0.00 -0.02 -0.04 2.10 2.10 2crdA11 ASN 30 H 0.03 0.16 0.13 -0.55 8.53 8.30 2crdA11 ASN 30 HA 0.02 0.07 0.25 -0.75 4.76 4.36 2crdA11 ASN 30 HB2 0.03 -0.03 0.06 -0.04 2.88 2.89 2crdA11 ASN 30 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 2crdA11 ASN 30 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 2crdA11 ASN 30 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2crdA11 LYS 31 H 0.04 -0.08 -0.55 -0.55 8.42 7.27 2crdA11 LYS 31 HA 0.03 0.10 0.54 -0.75 4.32 4.23 2crdA11 LYS 31 HB2 0.06 -0.07 0.06 -0.04 1.87 1.88 2crdA11 LYS 31 HB3 0.06 0.04 -0.04 -0.04 1.79 1.81 2crdA11 LYS 31 HG2 0.03 0.05 -0.00 -0.04 1.46 1.50 2crdA11 LYS 31 HG3 0.04 -0.09 -0.05 -0.04 1.46 1.32 2crdA11 LYS 31 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2crdA11 LYS 31 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 2crdA11 LYS 31 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2crdA11 LYS 31 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2crdA11 LYS 32 H 0.05 0.09 0.04 -0.55 8.42 8.04 2crdA11 LYS 32 HA 0.04 -0.00 0.51 -0.75 4.32 4.11 2crdA11 LYS 32 HB2 0.07 -0.17 -0.28 -0.04 1.87 1.46 2crdA11 LYS 32 HB3 0.05 0.22 0.08 -0.04 1.79 2.11 2crdA11 LYS 32 HG2 0.04 -0.03 -0.53 -0.04 1.46 0.91 2crdA11 LYS 32 HG3 0.04 -0.00 0.05 -0.04 1.46 1.51 2crdA11 LYS 32 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.59 2crdA11 LYS 32 HD3 0.05 0.02 -0.18 -0.04 1.68 1.53 2crdA11 LYS 32 HE2 0.09 -0.08 -0.11 -0.04 2.99 2.85 2crdA11 LYS 32 HE3 0.08 0.08 0.01 -0.04 2.99 3.11 2crdA11 CYS 33 H 0.03 0.78 0.30 -0.55 8.50 9.05 2crdA11 CYS 33 HA 0.03 -0.02 0.73 -0.75 4.58 4.57 2crdA11 CYS 33 HB2 0.03 0.21 -0.06 -0.04 2.97 3.11 2crdA11 CYS 33 HB3 0.02 -0.03 -0.07 -0.04 2.97 2.86 2crdA11 ARG 34 H 0.01 0.72 0.45 -0.55 8.46 9.09 2crdA11 ARG 34 HA -0.20 0.07 0.83 -0.75 4.34 4.29 2crdA11 ARG 34 HB2 -0.20 0.03 -0.22 -0.04 1.90 1.46 2crdA11 ARG 34 HB3 -0.05 -0.05 -0.01 -0.04 1.80 1.64 2crdA11 ARG 34 HG2 -0.67 0.21 -0.13 -0.04 1.67 1.04 2crdA11 ARG 34 HG3 -0.92 -0.04 0.10 -0.04 1.67 0.77 2crdA11 ARG 34 HD2 -0.47 -0.03 -0.05 -0.04 3.22 2.63 2crdA11 ARG 34 HD3 -0.10 -0.05 -0.09 -0.04 3.22 2.94 2crdA11 CYS 35 H -0.26 0.14 0.13 -0.55 8.50 7.97 2crdA11 CYS 35 HA -0.09 0.12 0.85 -0.75 4.58 4.71 2crdA11 CYS 35 HB2 -0.13 0.00 -0.03 -0.04 2.97 2.78 2crdA11 CYS 35 HB3 -0.11 0.09 0.06 -0.04 2.97 2.97 2crdA11 TYR 36 H -0.06 0.71 0.28 -0.55 8.29 8.67 2crdA11 TYR 36 HA -0.08 0.11 0.70 -0.75 4.56 4.53 2crdA11 TYR 36 HB2 -0.08 -0.02 -0.22 -0.04 3.06 2.69 2crdA11 TYR 36 HB3 -0.06 -0.06 -0.09 -0.04 2.98 2.73 2crdA11 TYR 36 HD2 -0.06 -0.06 -0.20 -0.04 7.15 6.79 2crdA11 TYR 36 HE2 -0.06 -0.02 -0.11 -0.04 6.85 6.61 2crdA11 SER 37 H 0.08 0.15 0.04 -0.55 8.46 8.19 2crdA11 SER 37 HA -0.03 0.14 0.30 -0.75 4.49 4.14 2crdA11 SER 37 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 2crdA11 SER 37 HB3 -0.00 0.06 0.08 -0.04 3.93 4.03