============================================================================= 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 1.223 -5.421 6.245 -99.200 -91.000 HIS 28 0.900 -8.912 -4.535 4.560 -99.200 -91.000 TRP 30 1.040 -4.463 -2.383 4.061 -99.200 -91.000 TRP6 30 1.020 -4.489 -3.562 6.145 -99.200 -91.000 TYR 33 0.840 4.694 -9.134 1.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA18 GLU 1 HA 0.01 -0.03 0.15 -0.75 4.29 3.66 1niyA18 GLU 1 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 1niyA18 GLU 1 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 1niyA18 GLU 1 HG2 0.00 0.00 0.03 -0.04 2.34 2.34 1niyA18 GLU 1 HG3 0.00 -0.00 0.04 -0.04 2.34 2.35 1niyA18 CYS 2 H 0.01 0.21 0.12 -0.55 8.50 8.29 1niyA18 CYS 2 HA 0.01 0.22 0.54 -0.75 4.58 4.59 1niyA18 CYS 2 HB2 0.01 -0.04 -0.59 -0.04 2.97 2.31 1niyA18 CYS 2 HB3 0.01 0.12 -0.33 -0.04 2.97 2.73 1niyA18 LEU 3 H 0.01 0.58 0.33 -0.55 8.37 8.73 1niyA18 LEU 3 HA 0.01 0.07 0.66 -0.75 4.35 4.33 1niyA18 LEU 3 HB2 0.00 -0.11 0.03 -0.04 1.64 1.51 1niyA18 LEU 3 HB3 -0.00 0.02 -0.06 -0.04 1.64 1.57 1niyA18 LEU 3 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 1niyA18 LEU 3 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.73 1niyA18 LEU 3 HD23 0.02 0.02 -0.07 -0.04 0.89 0.81 1niyA18 GLY 4 H 0.00 0.12 0.14 -0.55 8.43 8.14 1niyA18 GLY 4 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 1niyA18 GLY 4 HA3 0.02 0.06 0.33 -0.51 4.01 3.90 1niyA18 PHE 5 H 0.11 0.07 0.12 -0.55 8.34 8.09 1niyA18 PHE 5 HA -0.20 0.22 0.50 -0.75 4.62 4.38 1niyA18 PHE 5 HB2 -0.12 0.02 0.10 -0.04 3.15 3.11 1niyA18 PHE 5 HB3 -0.14 -0.03 0.12 -0.04 3.06 2.98 1niyA18 PHE 5 HD2 -0.17 0.03 -0.14 -0.04 7.28 6.95 1niyA18 PHE 5 HE2 -0.17 -0.11 0.04 -0.04 7.38 7.10 1niyA18 PHE 5 HZ -0.20 -0.01 0.02 -0.04 7.32 7.09 1niyA18 GLY 6 H -1.43 0.60 0.22 -0.55 8.43 7.27 1niyA18 GLY 6 HA2 -1.41 -0.05 0.21 -0.51 4.01 2.25 1niyA18 GLY 6 HA3 -0.59 0.07 0.40 -0.51 4.01 3.38 1niyA18 LYS 7 H -0.24 0.04 -0.07 -0.55 8.42 7.58 1niyA18 LYS 7 HA 0.04 0.18 0.81 -0.75 4.32 4.60 1niyA18 LYS 7 HB2 -0.03 0.05 -0.27 -0.04 1.87 1.58 1niyA18 LYS 7 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 1niyA18 LYS 7 HG2 0.01 -0.12 -0.00 -0.04 1.46 1.31 1niyA18 LYS 7 HG3 0.02 0.16 -0.18 -0.04 1.46 1.42 1niyA18 LYS 7 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1niyA18 LYS 7 HD3 0.03 0.01 0.11 -0.04 1.68 1.79 1niyA18 LYS 7 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1niyA18 LYS 7 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 1niyA18 GLY 8 H 0.08 0.14 0.11 -0.55 8.43 8.21 1niyA18 GLY 8 HA2 0.14 0.22 0.52 -0.51 4.01 4.37 1niyA18 GLY 8 HA3 0.07 -0.00 0.38 -0.51 4.01 3.95 1niyA18 CYS 9 H 0.11 0.57 0.36 -0.55 8.50 9.00 1niyA18 CYS 9 HA 0.04 0.16 0.74 -0.75 4.58 4.77 1niyA18 CYS 9 HB2 0.03 -0.09 0.00 -0.04 2.97 2.88 1niyA18 CYS 9 HB3 0.04 0.08 -0.33 -0.04 2.97 2.73 1niyA18 ASN 10 H 0.03 0.19 0.08 -0.55 8.53 8.28 1niyA18 ASN 10 HA 0.03 0.24 0.79 -0.75 4.76 5.07 1niyA18 ASN 10 HB2 0.02 0.07 0.08 -0.04 2.88 3.00 1niyA18 ASN 10 HB3 0.02 -0.25 -0.04 -0.04 2.79 2.48 1niyA18 ASN 10 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.90 1niyA18 ASN 10 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 1niyA18 PRO 11 HA 0.03 0.09 0.29 -0.51 4.44 4.34 1niyA18 PRO 11 HB2 0.02 0.03 -0.06 -0.04 2.28 2.22 1niyA18 PRO 11 HB3 0.03 0.16 -0.03 -0.04 2.02 2.14 1niyA18 PRO 11 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 1niyA18 PRO 11 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 1niyA18 PRO 11 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1niyA18 PRO 11 HD3 0.03 0.28 0.22 -0.04 3.65 4.14 1niyA18 SER 12 H 0.01 0.11 -0.09 -0.55 8.46 7.95 1niyA18 SER 12 HA 0.01 0.11 0.45 -0.75 4.49 4.31 1niyA18 SER 12 HB2 0.01 -0.05 0.07 -0.04 3.95 3.95 1niyA18 SER 12 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 1niyA18 ASN 13 H 0.01 -0.04 -0.47 -0.55 8.53 7.49 1niyA18 ASN 13 HA 0.01 0.21 0.75 -0.75 4.76 4.98 1niyA18 ASN 13 HB2 0.01 -0.09 0.09 -0.04 2.88 2.86 1niyA18 ASN 13 HB3 0.01 0.05 0.08 -0.04 2.79 2.89 1niyA18 ASN 13 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1niyA18 ASN 13 HD22 0.01 0.02 -0.06 -0.04 7.74 7.66 1niyA18 ASP 14 H 0.01 0.25 -0.30 -0.55 8.40 7.82 1niyA18 ASP 14 HA 0.02 0.02 0.41 -0.75 4.63 4.32 1niyA18 ASP 14 HB2 0.01 0.13 0.14 -0.04 2.71 2.95 1niyA18 ASP 14 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 1niyA18 GLN 15 H 0.02 0.07 0.18 -0.55 8.47 8.19 1niyA18 GLN 15 HA 0.01 0.24 0.83 -0.75 4.36 4.69 1niyA18 GLN 15 HB2 0.01 -0.04 0.13 -0.04 2.15 2.21 1niyA18 GLN 15 HB3 0.01 -0.04 0.21 -0.04 2.02 2.16 1niyA18 GLN 15 HG2 0.01 0.01 -0.00 -0.04 2.40 2.37 1niyA18 GLN 15 HG3 0.01 0.10 -0.59 -0.04 2.39 1.87 1niyA18 GLN 15 HE21 0.01 0.01 -0.01 -0.04 6.97 6.95 1niyA18 GLN 15 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1niyA18 CYS 16 H 0.01 0.07 -0.12 -0.55 8.50 7.92 1niyA18 CYS 16 HA 0.00 0.10 0.61 -0.75 4.58 4.54 1niyA18 CYS 16 HB2 0.01 0.22 -0.23 -0.04 2.97 2.93 1niyA18 CYS 16 HB3 -0.00 0.01 -0.14 -0.04 2.97 2.80 1niyA18 CYS 17 H 0.01 0.48 0.13 -0.55 8.50 8.57 1niyA18 CYS 17 HA 0.01 0.10 0.45 -0.75 4.58 4.38 1niyA18 CYS 17 HB2 0.03 -0.00 0.08 -0.04 2.97 3.03 1niyA18 CYS 17 HB3 0.02 -0.10 -0.03 -0.04 2.97 2.82 1niyA18 LYS 18 H 0.01 0.24 0.18 -0.55 8.42 8.30 1niyA18 LYS 18 HA 0.02 0.12 0.45 -0.75 4.32 4.15 1niyA18 LYS 18 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 1niyA18 LYS 18 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 1niyA18 LYS 18 HG2 0.01 -0.01 0.03 -0.04 1.46 1.44 1niyA18 LYS 18 HG3 0.01 0.03 0.05 -0.04 1.46 1.50 1niyA18 LYS 18 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1niyA18 LYS 18 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1niyA18 LYS 18 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1niyA18 LYS 18 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1niyA18 SER 19 H 0.02 0.07 -0.14 -0.55 8.46 7.86 1niyA18 SER 19 HA 0.02 0.10 0.38 -0.75 4.49 4.24 1niyA18 SER 19 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 1niyA18 SER 19 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 1niyA18 SER 20 H 0.04 0.07 -0.46 -0.55 8.46 7.56 1niyA18 SER 20 HA 0.06 0.18 0.61 -0.75 4.49 4.59 1niyA18 SER 20 HB2 0.06 -0.01 -0.03 -0.04 3.95 3.93 1niyA18 SER 20 HB3 0.06 0.01 0.08 -0.04 3.93 4.04 1niyA18 ASN 21 H 0.06 0.35 -0.65 -0.55 8.53 7.75 1niyA18 ASN 21 HA 0.01 0.04 0.29 -0.75 4.76 4.35 1niyA18 ASN 21 HB2 0.12 -0.00 -0.35 -0.04 2.88 2.62 1niyA18 ASN 21 HB3 -0.11 -0.03 0.24 -0.04 2.79 2.86 1niyA18 ASN 21 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 1niyA18 ASN 21 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.62 1niyA18 LEU 22 H 0.05 0.34 -0.12 -0.55 8.37 8.09 1niyA18 LEU 22 HA 0.08 0.30 0.71 -0.75 4.35 4.69 1niyA18 LEU 22 HB2 0.04 0.04 -0.02 -0.04 1.64 1.65 1niyA18 LEU 22 HB3 0.00 -0.06 -0.16 -0.04 1.64 1.38 1niyA18 LEU 22 HG 0.14 0.04 -0.46 -0.04 1.64 1.32 1niyA18 LEU 22 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 1niyA18 LEU 22 HD23 0.27 0.01 -0.27 -0.04 0.89 0.86 1niyA18 VAL 23 H -0.01 0.76 0.22 -0.55 8.24 8.66 1niyA18 VAL 23 HA 0.01 0.10 0.79 -0.75 4.13 4.27 1niyA18 VAL 23 HB 0.01 0.04 -0.03 -0.04 2.12 2.10 1niyA18 VAL 23 HG13 -0.02 0.02 -0.30 -0.04 0.97 0.63 1niyA18 VAL 23 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.77 1niyA18 CYS 24 H 0.03 0.12 0.10 -0.55 8.50 8.20 1niyA18 CYS 24 HA 0.09 0.24 0.34 -0.75 4.58 4.50 1niyA18 CYS 24 HB2 0.04 0.01 0.10 -0.04 2.97 3.08 1niyA18 CYS 24 HB3 0.06 0.02 -0.39 -0.04 2.97 2.62 1niyA18 SER 25 H 0.29 0.31 0.32 -0.55 8.46 8.83 1niyA18 SER 25 HA 0.13 0.20 0.66 -0.75 4.49 4.73 1niyA18 SER 25 HB2 0.52 0.17 0.12 -0.04 3.95 4.73 1niyA18 SER 25 HB3 0.30 -0.26 0.09 -0.04 3.93 4.02 1niyA18 ARG 26 H 0.03 0.10 0.21 -0.55 8.46 8.25 1niyA18 ARG 26 HA -0.00 0.24 0.80 -0.75 4.34 4.63 1niyA18 ARG 26 HB2 -0.01 -0.06 0.18 -0.04 1.90 1.98 1niyA18 ARG 26 HB3 -0.03 0.07 0.01 -0.04 1.80 1.81 1niyA18 ARG 26 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 1niyA18 ARG 26 HG3 0.01 0.03 -0.07 -0.04 1.67 1.60 1niyA18 ARG 26 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1niyA18 ARG 26 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1niyA18 LYS 27 H -0.10 0.00 0.17 -0.55 8.42 7.94 1niyA18 LYS 27 HA -0.17 0.18 0.52 -0.75 4.32 4.10 1niyA18 LYS 27 HB2 -0.33 0.08 0.08 -0.04 1.87 1.66 1niyA18 LYS 27 HB3 -0.18 -0.00 0.12 -0.04 1.79 1.69 1niyA18 LYS 27 HG2 -0.27 -0.25 0.14 -0.04 1.46 1.04 1niyA18 LYS 27 HG3 -1.27 0.10 -0.21 -0.04 1.46 0.03 1niyA18 LYS 27 HD2 -0.30 0.06 -0.01 -0.04 1.69 1.39 1niyA18 LYS 27 HD3 -0.14 0.01 0.04 -0.04 1.68 1.55 1niyA18 LYS 27 HE2 0.08 -0.09 0.03 -0.04 2.99 2.97 1niyA18 LYS 27 HE3 0.09 0.05 -0.01 -0.04 2.99 3.08 1niyA18 HIS 28 H -0.19 -0.15 -0.17 -0.55 8.41 7.35 1niyA18 HIS 28 HA -0.45 0.26 0.70 -0.75 4.63 4.39 1niyA18 HIS 28 HB2 -0.73 -0.13 0.01 -0.04 3.26 2.36 1niyA18 HIS 28 HB3 -2.23 0.05 -0.09 -0.04 3.20 0.89 1niyA18 HIS 28 HD2 -0.03 -0.02 -0.03 -0.04 6.97 6.83 1niyA18 HIS 28 HE1 -0.24 0.03 -0.05 -0.04 7.75 7.45 1niyA18 ARG 29 H -0.03 -0.16 -0.53 -0.55 8.46 7.19 1niyA18 ARG 29 HA 0.06 0.25 0.28 -0.75 4.34 4.17 1niyA18 ARG 29 HB2 -0.04 -0.02 -0.68 -0.04 1.90 1.12 1niyA18 ARG 29 HB3 0.02 0.01 0.25 -0.04 1.80 2.03 1niyA18 ARG 29 HG2 0.00 -0.04 0.06 -0.04 1.67 1.65 1niyA18 ARG 29 HG3 0.03 0.03 0.15 -0.04 1.67 1.84 1niyA18 ARG 29 HD2 -0.01 -0.09 0.08 -0.04 3.22 3.17 1niyA18 ARG 29 HD3 -0.02 0.05 -0.04 -0.04 3.22 3.17 1niyA18 TRP 30 H 0.48 -0.11 -0.10 -0.55 7.97 7.69 1niyA18 TRP 30 HA -0.04 0.27 0.78 -0.75 4.62 4.88 1niyA18 TRP 30 HB2 -0.11 -0.07 -0.35 -0.04 3.23 2.66 1niyA18 TRP 30 HB3 -0.04 0.21 -0.53 -0.04 3.23 2.83 1niyA18 TRP 30 HD1 -0.01 -0.21 -0.02 -0.04 7.22 6.94 1niyA18 TRP 30 HE1 0.03 -0.03 -0.07 -0.04 10.20 10.09 1niyA18 TRP 30 HE3 -0.17 0.11 -0.17 -0.04 7.59 7.32 1niyA18 TRP 30 HZ2 -0.20 -0.01 -0.04 -0.04 7.44 7.15 1niyA18 TRP 30 HZ3 -0.17 0.06 -0.03 -0.04 7.13 6.96 1niyA18 TRP 30 HH2 -0.19 0.02 -0.03 -0.04 7.19 6.95 1niyA18 CYS 31 H -0.10 0.28 0.13 -0.55 8.50 8.26 1niyA18 CYS 31 HA -0.09 0.16 0.32 -0.75 4.58 4.22 1niyA18 CYS 31 HB2 -0.21 0.02 0.25 -0.04 2.97 2.99 1niyA18 CYS 31 HB3 -0.11 -0.01 -0.05 -0.04 2.97 2.76 1niyA18 LYS 32 H -0.15 0.69 0.32 -0.55 8.42 8.73 1niyA18 LYS 32 HA -0.85 0.03 0.63 -0.75 4.32 3.37 1niyA18 LYS 32 HB2 0.17 -0.08 0.06 -0.04 1.87 1.98 1niyA18 LYS 32 HB3 0.09 0.07 -0.03 -0.04 1.79 1.88 1niyA18 LYS 32 HG2 0.15 0.03 0.12 -0.04 1.46 1.73 1niyA18 LYS 32 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 1niyA18 LYS 32 HD2 0.63 -0.12 0.01 -0.04 1.69 2.16 1niyA18 LYS 32 HD3 0.25 0.05 -0.00 -0.04 1.68 1.93 1niyA18 LYS 32 HE2 0.26 0.07 0.02 -0.04 2.99 3.30 1niyA18 LYS 32 HE3 0.47 -0.00 0.01 -0.04 2.99 3.43 1niyA18 TYR 33 H 0.37 0.06 0.17 -0.55 8.29 8.34 1niyA18 TYR 33 HA 0.08 0.32 0.73 -0.75 4.56 4.94 1niyA18 TYR 33 HB2 0.17 -0.05 0.10 -0.04 3.06 3.25 1niyA18 TYR 33 HB3 0.12 -0.07 0.10 -0.04 2.98 3.09 1niyA18 TYR 33 HD2 0.02 0.02 -0.02 -0.04 7.15 7.13 1niyA18 TYR 33 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74 1niyA18 GLU 34 H -0.60 0.49 0.29 -0.55 8.60 8.23 1niyA18 GLU 34 HA -0.13 0.01 0.52 -0.75 4.29 3.93 1niyA18 GLU 34 HB2 -0.23 0.15 0.11 -0.04 2.09 2.09 1niyA18 GLU 34 HB3 -0.29 -0.02 0.01 -0.04 1.99 1.64 1niyA18 GLU 34 HG2 -0.07 0.00 -0.01 -0.04 2.34 2.21 1niyA18 GLU 34 HG3 -0.08 0.02 -0.04 -0.04 2.34 2.20 1niyA18 ILE 35 H -0.08 0.11 0.07 -0.55 8.25 7.80 1niyA18 ILE 35 HA -0.01 0.13 0.25 -0.75 4.18 3.79 1niyA18 ILE 35 HB 0.01 0.01 0.09 -0.04 1.89 1.96 1niyA18 ILE 35 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 1niyA18 ILE 35 HG13 0.02 0.03 0.05 -0.04 1.21 1.28 1niyA18 ILE 35 HG23 -0.02 -0.00 0.05 -0.04 0.93 0.92 1niyA18 ILE 35 HD13 0.05 0.00 0.00 -0.04 0.88 0.89