============================================================================= 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 5 1.000 0.453 -4.838 6.648 -99.200 -91.000 HIS 28 0.900 -9.287 -3.096 4.807 -99.200 -91.000 TRP 30 1.040 -4.902 -1.153 4.494 -99.200 -91.000 TRP6 30 1.020 -4.621 -2.031 6.705 -99.200 -91.000 TYR 33 0.840 4.353 -7.873 3.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA11 GLU 1 HA -0.00 -0.08 0.15 -0.75 4.29 3.60 1niyA11 GLU 1 HB2 0.00 0.01 0.01 -0.04 2.09 2.08 1niyA11 GLU 1 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.95 1niyA11 GLU 1 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 1niyA11 GLU 1 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.35 1niyA11 CYS 2 H -0.00 -0.03 0.05 -0.55 8.50 7.97 1niyA11 CYS 2 HA -0.01 0.20 0.34 -0.75 4.58 4.36 1niyA11 CYS 2 HB2 -0.02 0.01 -0.27 -0.04 2.97 2.66 1niyA11 CYS 2 HB3 -0.01 -0.04 0.07 -0.04 2.97 2.95 1niyA11 LEU 3 H -0.01 0.31 0.32 -0.55 8.37 8.44 1niyA11 LEU 3 HA -0.01 0.16 0.74 -0.75 4.35 4.49 1niyA11 LEU 3 HB2 -0.01 -0.13 -0.00 -0.04 1.64 1.45 1niyA11 LEU 3 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.49 1niyA11 LEU 3 HG -0.00 0.15 -0.11 -0.04 1.64 1.63 1niyA11 LEU 3 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 1niyA11 LEU 3 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1niyA11 GLY 4 H -0.01 0.14 0.06 -0.55 8.43 8.08 1niyA11 GLY 4 HA2 0.01 0.07 0.44 -0.51 4.01 4.01 1niyA11 GLY 4 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 1niyA11 PHE 5 H 0.14 0.12 0.08 -0.55 8.34 8.13 1niyA11 PHE 5 HA -0.21 0.03 0.42 -0.75 4.62 4.12 1niyA11 PHE 5 HB2 0.03 0.06 0.02 -0.04 3.15 3.22 1niyA11 PHE 5 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.11 1niyA11 PHE 5 HD2 -0.13 -0.03 -0.12 -0.04 7.28 6.96 1niyA11 PHE 5 HE2 -0.16 -0.11 0.07 -0.04 7.38 7.14 1niyA11 PHE 5 HZ -0.10 -0.00 0.02 -0.04 7.32 7.20 1niyA11 GLY 6 H -1.00 0.45 0.21 -0.55 8.43 7.55 1niyA11 GLY 6 HA2 -1.60 0.05 0.31 -0.51 4.01 2.26 1niyA11 GLY 6 HA3 -0.87 0.08 0.50 -0.51 4.01 3.20 1niyA11 LYS 7 H -0.24 0.02 -0.03 -0.55 8.42 7.62 1niyA11 LYS 7 HA 0.02 0.20 0.80 -0.75 4.32 4.58 1niyA11 LYS 7 HB2 -0.06 0.15 -0.26 -0.04 1.87 1.65 1niyA11 LYS 7 HB3 -0.01 0.03 -0.14 -0.04 1.79 1.63 1niyA11 LYS 7 HG2 -0.00 -0.03 -0.00 -0.04 1.46 1.38 1niyA11 LYS 7 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1niyA11 LYS 7 HD2 -0.03 0.16 -0.31 -0.04 1.69 1.47 1niyA11 LYS 7 HD3 -0.02 -0.18 -0.17 -0.04 1.68 1.27 1niyA11 LYS 7 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1niyA11 LYS 7 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1niyA11 GLY 8 H 0.07 0.14 0.13 -0.55 8.43 8.22 1niyA11 GLY 8 HA2 0.14 0.28 0.60 -0.51 4.01 4.52 1niyA11 GLY 8 HA3 0.07 0.00 0.39 -0.51 4.01 3.96 1niyA11 CYS 9 H 0.11 0.50 0.18 -0.55 8.50 8.74 1niyA11 CYS 9 HA 0.04 0.19 0.68 -0.75 4.58 4.73 1niyA11 CYS 9 HB2 0.03 -0.21 0.05 -0.04 2.97 2.80 1niyA11 CYS 9 HB3 0.03 0.11 -0.31 -0.04 2.97 2.76 1niyA11 ASN 10 H 0.03 0.19 0.06 -0.55 8.53 8.26 1niyA11 ASN 10 HA 0.03 0.22 0.71 -0.75 4.76 4.97 1niyA11 ASN 10 HB2 0.02 0.10 0.08 -0.04 2.88 3.04 1niyA11 ASN 10 HB3 0.02 -0.26 -0.12 -0.04 2.79 2.39 1niyA11 ASN 10 HD21 0.01 0.05 -0.00 -0.04 7.03 7.05 1niyA11 ASN 10 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1niyA11 PRO 11 HA 0.04 0.09 0.17 -0.51 4.44 4.24 1niyA11 PRO 11 HB2 0.02 0.03 -0.08 -0.04 2.28 2.21 1niyA11 PRO 11 HB3 0.04 0.08 -0.12 -0.04 2.02 1.98 1niyA11 PRO 11 HG2 0.02 -0.04 0.10 -0.04 2.03 2.07 1niyA11 PRO 11 HG3 0.02 0.11 0.10 -0.04 2.03 2.23 1niyA11 PRO 11 HD2 0.02 0.06 0.22 -0.04 3.68 3.95 1niyA11 PRO 11 HD3 0.04 0.30 0.21 -0.04 3.65 4.16 1niyA11 SER 12 H 0.02 0.11 -0.11 -0.55 8.46 7.93 1niyA11 SER 12 HA 0.01 0.10 0.45 -0.75 4.49 4.29 1niyA11 SER 12 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1niyA11 SER 12 HB3 0.01 0.01 0.00 -0.04 3.93 3.91 1niyA11 ASN 13 H 0.01 -0.04 -0.42 -0.55 8.53 7.54 1niyA11 ASN 13 HA 0.01 0.21 0.81 -0.75 4.76 5.04 1niyA11 ASN 13 HB2 0.01 -0.05 -0.09 -0.04 2.88 2.71 1niyA11 ASN 13 HB3 0.01 -0.05 0.14 -0.04 2.79 2.85 1niyA11 ASN 13 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 1niyA11 ASN 13 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1niyA11 ASP 14 H 0.01 0.19 -0.20 -0.55 8.40 7.85 1niyA11 ASP 14 HA 0.02 0.07 0.43 -0.75 4.63 4.40 1niyA11 ASP 14 HB2 0.01 -0.24 0.13 -0.04 2.71 2.57 1niyA11 ASP 14 HB3 0.02 0.15 0.15 -0.04 2.70 2.98 1niyA11 GLN 15 H 0.01 0.04 0.14 -0.55 8.47 8.11 1niyA11 GLN 15 HA -0.00 0.23 0.82 -0.75 4.36 4.65 1niyA11 GLN 15 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 1niyA11 GLN 15 HB3 0.00 0.01 0.17 -0.04 2.02 2.17 1niyA11 GLN 15 HG2 0.00 0.06 0.03 -0.04 2.40 2.45 1niyA11 GLN 15 HG3 0.00 -0.01 0.01 -0.04 2.39 2.36 1niyA11 GLN 15 HE21 0.00 -0.05 0.03 -0.04 6.97 6.91 1niyA11 GLN 15 HE22 -0.00 0.36 -0.12 -0.04 7.69 7.89 1niyA11 CYS 16 H -0.01 0.04 -0.11 -0.55 8.50 7.87 1niyA11 CYS 16 HA -0.02 0.11 0.62 -0.75 4.58 4.54 1niyA11 CYS 16 HB2 -0.04 0.20 -0.21 -0.04 2.97 2.88 1niyA11 CYS 16 HB3 -0.06 0.05 -0.07 -0.04 2.97 2.85 1niyA11 CYS 17 H -0.04 0.59 0.21 -0.55 8.50 8.71 1niyA11 CYS 17 HA -0.03 0.07 0.61 -0.75 4.58 4.48 1niyA11 CYS 17 HB2 -0.03 0.28 -0.02 -0.04 2.97 3.17 1niyA11 CYS 17 HB3 -0.04 -0.17 -0.01 -0.04 2.97 2.70 1niyA11 LYS 18 H -0.03 0.21 0.19 -0.55 8.42 8.23 1niyA11 LYS 18 HA -0.06 0.10 0.46 -0.75 4.32 4.06 1niyA11 LYS 18 HB2 -0.03 0.02 0.18 -0.04 1.87 2.00 1niyA11 LYS 18 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.73 1niyA11 LYS 18 HG2 -0.04 0.00 0.07 -0.04 1.46 1.46 1niyA11 LYS 18 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 1niyA11 LYS 18 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1niyA11 LYS 18 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1niyA11 LYS 18 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1niyA11 LYS 18 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1niyA11 SER 19 H -0.04 0.05 -0.12 -0.55 8.46 7.81 1niyA11 SER 19 HA -0.03 0.10 0.37 -0.75 4.49 4.18 1niyA11 SER 19 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 1niyA11 SER 19 HB3 -0.02 -0.02 -0.00 -0.04 3.93 3.85 1niyA11 SER 20 H -0.08 0.07 -0.48 -0.55 8.46 7.42 1niyA11 SER 20 HA -0.04 0.17 0.58 -0.75 4.49 4.44 1niyA11 SER 20 HB2 -0.03 -0.06 -0.04 -0.04 3.95 3.77 1niyA11 SER 20 HB3 -0.14 0.03 -0.08 -0.04 3.93 3.70 1niyA11 ASN 21 H -0.14 0.39 -0.67 -0.55 8.53 7.57 1niyA11 ASN 21 HA -0.14 0.01 0.33 -0.75 4.76 4.20 1niyA11 ASN 21 HB2 -0.38 0.17 -0.12 -0.04 2.88 2.51 1niyA11 ASN 21 HB3 -0.13 -0.10 0.15 -0.04 2.79 2.66 1niyA11 ASN 21 HD21 0.00 -0.02 -0.28 -0.04 7.03 6.69 1niyA11 ASN 21 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 1niyA11 LEU 22 H -0.16 0.24 -0.04 -0.55 8.37 7.86 1niyA11 LEU 22 HA -0.20 0.41 0.90 -0.75 4.35 4.72 1niyA11 LEU 22 HB2 -0.11 0.02 -0.04 -0.04 1.64 1.47 1niyA11 LEU 22 HB3 -0.09 -0.10 -0.13 -0.04 1.64 1.27 1niyA11 LEU 22 HG -0.36 0.08 -0.79 -0.04 1.64 0.53 1niyA11 LEU 22 HD13 -0.05 0.02 -0.24 -0.04 0.93 0.61 1niyA11 LEU 22 HD23 -0.11 0.01 -0.30 -0.04 0.89 0.45 1niyA11 VAL 23 H -0.05 0.47 0.33 -0.55 8.24 8.43 1niyA11 VAL 23 HA -0.02 0.14 0.86 -0.75 4.13 4.35 1niyA11 VAL 23 HB 0.01 0.07 -0.00 -0.04 2.12 2.16 1niyA11 VAL 23 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.68 1niyA11 VAL 23 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1niyA11 CYS 24 H 0.02 0.12 0.11 -0.55 8.50 8.20 1niyA11 CYS 24 HA 0.08 0.21 0.27 -0.75 4.58 4.39 1niyA11 CYS 24 HB2 0.03 -0.18 0.04 -0.04 2.97 2.83 1niyA11 CYS 24 HB3 0.05 0.08 -0.07 -0.04 2.97 2.99 1niyA11 SER 25 H 0.26 0.37 0.27 -0.55 8.46 8.82 1niyA11 SER 25 HA 0.11 0.20 0.74 -0.75 4.49 4.78 1niyA11 SER 25 HB2 0.46 0.24 0.10 -0.04 3.95 4.72 1niyA11 SER 25 HB3 0.27 -0.34 0.03 -0.04 3.93 3.85 1niyA11 ARG 26 H 0.04 0.17 0.20 -0.55 8.46 8.32 1niyA11 ARG 26 HA 0.03 0.19 0.67 -0.75 4.34 4.48 1niyA11 ARG 26 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 1niyA11 ARG 26 HB3 0.00 -0.01 0.10 -0.04 1.80 1.86 1niyA11 ARG 26 HG2 0.00 0.03 -0.05 -0.04 1.67 1.62 1niyA11 ARG 26 HG3 0.01 0.00 0.07 -0.04 1.67 1.71 1niyA11 ARG 26 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1niyA11 ARG 26 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1niyA11 LYS 27 H -0.03 -0.00 0.09 -0.55 8.42 7.91 1niyA11 LYS 27 HA -0.03 0.19 0.57 -0.75 4.32 4.29 1niyA11 LYS 27 HB2 -0.14 0.07 0.05 -0.04 1.87 1.81 1niyA11 LYS 27 HB3 -0.09 0.01 0.08 -0.04 1.79 1.75 1niyA11 LYS 27 HG2 -0.16 -0.01 0.07 -0.04 1.46 1.32 1niyA11 LYS 27 HG3 -0.31 -0.20 0.05 -0.04 1.46 0.96 1niyA11 LYS 27 HD2 -1.64 0.01 -0.11 -0.04 1.69 -0.09 1niyA11 LYS 27 HD3 -0.43 0.05 -0.07 -0.04 1.68 1.19 1niyA11 LYS 27 HE2 -0.14 0.02 -0.01 -0.04 2.99 2.82 1niyA11 LYS 27 HE3 -0.16 -0.03 0.00 -0.04 2.99 2.75 1niyA11 HIS 28 H 0.01 -0.15 -0.25 -0.55 8.41 7.48 1niyA11 HIS 28 HA -0.34 0.26 0.74 -0.75 4.63 4.55 1niyA11 HIS 28 HB2 -0.09 -0.12 -0.02 -0.04 3.26 3.00 1niyA11 HIS 28 HB3 -1.74 0.05 -0.08 -0.04 3.20 1.39 1niyA11 HIS 28 HD2 -0.24 0.26 -0.28 -0.04 6.97 6.67 1niyA11 HIS 28 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1niyA11 ARG 29 H 0.09 -0.07 -0.40 -0.55 8.46 7.52 1niyA11 ARG 29 HA 0.10 0.19 0.35 -0.75 4.34 4.23 1niyA11 ARG 29 HB2 -0.00 0.06 -0.66 -0.04 1.90 1.26 1niyA11 ARG 29 HB3 0.04 -0.02 0.26 -0.04 1.80 2.04 1niyA11 ARG 29 HG2 0.02 -0.03 0.02 -0.04 1.67 1.63 1niyA11 ARG 29 HG3 0.04 0.00 0.11 -0.04 1.67 1.79 1niyA11 ARG 29 HD2 0.01 -0.02 0.03 -0.04 3.22 3.21 1niyA11 ARG 29 HD3 0.02 -0.11 -0.32 -0.04 3.22 2.77 1niyA11 TRP 30 H 0.55 -0.05 -0.12 -0.55 7.97 7.80 1niyA11 TRP 30 HA -0.01 0.26 0.69 -0.75 4.62 4.80 1niyA11 TRP 30 HB2 -0.08 -0.08 -0.38 -0.04 3.23 2.66 1niyA11 TRP 30 HB3 -0.03 0.21 -0.54 -0.04 3.23 2.83 1niyA11 TRP 30 HD1 0.08 -0.25 -0.12 -0.04 7.22 6.90 1niyA11 TRP 30 HE1 0.26 -0.07 -0.13 -0.04 10.20 10.22 1niyA11 TRP 30 HE3 -0.18 0.10 -0.11 -0.04 7.59 7.36 1niyA11 TRP 30 HZ2 0.12 -0.03 -0.03 -0.04 7.44 7.46 1niyA11 TRP 30 HZ3 -0.22 0.04 0.01 -0.04 7.13 6.92 1niyA11 TRP 30 HH2 -0.10 -0.00 -0.01 -0.04 7.19 7.04 1niyA11 CYS 31 H -0.10 0.28 0.17 -0.55 8.50 8.30 1niyA11 CYS 31 HA -0.09 0.10 0.26 -0.75 4.58 4.10 1niyA11 CYS 31 HB2 -0.24 -0.27 0.28 -0.04 2.97 2.70 1niyA11 CYS 31 HB3 -0.11 0.02 -0.05 -0.04 2.97 2.80 1niyA11 LYS 32 H -0.07 0.46 0.36 -0.55 8.42 8.61 1niyA11 LYS 32 HA -0.02 0.13 0.91 -0.75 4.32 4.58 1niyA11 LYS 32 HB2 0.07 0.17 0.11 -0.04 1.87 2.18 1niyA11 LYS 32 HB3 0.12 0.03 -0.10 -0.04 1.79 1.80 1niyA11 LYS 32 HG2 -0.01 0.07 -0.12 -0.04 1.46 1.36 1niyA11 LYS 32 HG3 0.47 -0.09 -0.09 -0.04 1.46 1.71 1niyA11 LYS 32 HD2 0.25 -0.02 -0.04 -0.04 1.69 1.84 1niyA11 LYS 32 HD3 0.28 0.04 0.02 -0.04 1.68 1.98 1niyA11 LYS 32 HE2 0.95 0.03 -0.02 -0.04 2.99 3.91 1niyA11 LYS 32 HE3 0.66 -0.07 -0.04 -0.04 2.99 3.50 1niyA11 TYR 33 H 0.29 0.11 0.14 -0.55 8.29 8.29 1niyA11 TYR 33 HA -0.08 0.41 0.81 -0.75 4.56 4.94 1niyA11 TYR 33 HB2 -0.77 -0.12 0.17 -0.04 3.06 2.29 1niyA11 TYR 33 HB3 -0.27 -0.00 0.14 -0.04 2.98 2.81 1niyA11 TYR 33 HD2 -0.46 0.04 -0.01 -0.04 7.15 6.68 1niyA11 TYR 33 HE2 -0.13 -0.10 0.00 -0.04 6.85 6.59 1niyA11 GLU 34 H -0.07 0.41 0.27 -0.55 8.60 8.66 1niyA11 GLU 34 HA 0.05 -0.02 0.38 -0.75 4.29 3.95 1niyA11 GLU 34 HB2 0.02 -0.08 0.05 -0.04 2.09 2.03 1niyA11 GLU 34 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1niyA11 GLU 34 HG2 -0.05 -0.03 0.00 -0.04 2.34 2.23 1niyA11 GLU 34 HG3 0.00 0.07 0.12 -0.04 2.34 2.49 1niyA11 ILE 35 H 0.04 0.06 0.07 -0.55 8.25 7.86 1niyA11 ILE 35 HA 0.03 0.21 0.45 -0.75 4.18 4.12 1niyA11 ILE 35 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 1niyA11 ILE 35 HG12 0.04 -0.03 0.01 -0.04 1.49 1.47 1niyA11 ILE 35 HG13 0.02 -0.01 0.01 -0.04 1.21 1.20 1niyA11 ILE 35 HG23 0.01 0.01 0.04 -0.04 0.93 0.94 1niyA11 ILE 35 HD13 0.01 0.04 -0.11 -0.04 0.88 0.78