============================================================================= 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 0.985 -3.507 7.990 -99.200 -91.000 HIS 28 0.900 -9.161 -4.148 3.893 -99.200 -91.000 TRP 30 1.040 -4.544 -1.291 4.511 -99.200 -91.000 TRP6 30 1.020 -4.284 -1.621 6.869 -99.200 -91.000 TYR 33 0.840 5.165 -7.720 5.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA19 GLU 1 HA 0.00 -0.11 0.21 -0.75 4.29 3.64 1niyA19 GLU 1 HB2 0.00 -0.02 0.07 -0.04 2.09 2.11 1niyA19 GLU 1 HB3 0.01 0.02 -0.07 -0.04 1.99 1.90 1niyA19 GLU 1 HG2 0.00 -0.02 0.04 -0.04 2.34 2.33 1niyA19 GLU 1 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1niyA19 CYS 2 H 0.01 0.06 0.08 -0.55 8.50 8.10 1niyA19 CYS 2 HA 0.01 0.33 0.84 -0.75 4.58 5.00 1niyA19 CYS 2 HB2 0.01 -0.03 -0.57 -0.04 2.97 2.34 1niyA19 CYS 2 HB3 0.01 0.04 -0.25 -0.04 2.97 2.73 1niyA19 LEU 3 H 0.00 0.59 0.38 -0.55 8.37 8.79 1niyA19 LEU 3 HA 0.00 0.10 0.72 -0.75 4.35 4.42 1niyA19 LEU 3 HB2 -0.00 -0.08 -0.05 -0.04 1.64 1.47 1niyA19 LEU 3 HB3 -0.01 -0.05 -0.11 -0.04 1.64 1.43 1niyA19 LEU 3 HG 0.01 0.04 -0.22 -0.04 1.64 1.42 1niyA19 LEU 3 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 1niyA19 LEU 3 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1niyA19 GLY 4 H -0.01 0.12 0.06 -0.55 8.43 8.05 1niyA19 GLY 4 HA2 0.03 0.08 0.37 -0.51 4.01 3.98 1niyA19 GLY 4 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 1niyA19 PHE 5 H 0.10 0.12 0.08 -0.55 8.34 8.09 1niyA19 PHE 5 HA -0.20 0.09 0.52 -0.75 4.62 4.28 1niyA19 PHE 5 HB2 -0.09 0.07 0.01 -0.04 3.15 3.10 1niyA19 PHE 5 HB3 -0.14 -0.02 0.12 -0.04 3.06 2.98 1niyA19 PHE 5 HD2 -0.19 -0.00 -0.07 -0.04 7.28 6.98 1niyA19 PHE 5 HE2 -0.18 -0.11 0.07 -0.04 7.38 7.13 1niyA19 PHE 5 HZ -0.09 -0.00 0.02 -0.04 7.32 7.22 1niyA19 GLY 6 H -1.17 0.60 0.25 -0.55 8.43 7.56 1niyA19 GLY 6 HA2 -1.83 0.03 0.33 -0.51 4.01 2.02 1niyA19 GLY 6 HA3 -1.06 0.05 0.44 -0.51 4.01 2.93 1niyA19 LYS 7 H -0.30 -0.02 -0.04 -0.55 8.42 7.51 1niyA19 LYS 7 HA -0.00 0.21 0.80 -0.75 4.32 4.58 1niyA19 LYS 7 HB2 -0.07 0.04 -0.20 -0.04 1.87 1.60 1niyA19 LYS 7 HB3 -0.01 0.08 -0.14 -0.04 1.79 1.68 1niyA19 LYS 7 HG2 -0.07 0.21 -0.50 -0.04 1.46 1.07 1niyA19 LYS 7 HG3 -0.05 -0.15 -0.36 -0.04 1.46 0.85 1niyA19 LYS 7 HD2 -0.01 -0.11 0.01 -0.04 1.69 1.55 1niyA19 LYS 7 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 1niyA19 LYS 7 HE2 -0.01 0.09 -0.02 -0.04 2.99 3.01 1niyA19 LYS 7 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1niyA19 GLY 8 H 0.05 0.14 0.10 -0.55 8.43 8.17 1niyA19 GLY 8 HA2 0.13 0.17 0.48 -0.51 4.01 4.27 1niyA19 GLY 8 HA3 0.06 0.01 0.36 -0.51 4.01 3.93 1niyA19 CYS 9 H 0.14 0.63 0.38 -0.55 8.50 9.10 1niyA19 CYS 9 HA 0.05 0.10 0.73 -0.75 4.58 4.71 1niyA19 CYS 9 HB2 0.04 0.06 -0.32 -0.04 2.97 2.72 1niyA19 CYS 9 HB3 0.09 -0.07 -0.24 -0.04 2.97 2.71 1niyA19 ASN 10 H 0.04 0.09 0.13 -0.55 8.53 8.24 1niyA19 ASN 10 HA 0.04 0.31 0.78 -0.75 4.76 5.14 1niyA19 ASN 10 HB2 0.03 0.07 0.12 -0.04 2.88 3.05 1niyA19 ASN 10 HB3 0.02 -0.29 0.11 -0.04 2.79 2.59 1niyA19 ASN 10 HD21 0.02 -0.24 0.04 -0.04 7.03 6.81 1niyA19 ASN 10 HD22 0.01 0.09 0.04 -0.04 7.74 7.84 1niyA19 PRO 11 HA 0.04 0.09 0.29 -0.51 4.44 4.35 1niyA19 PRO 11 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 1niyA19 PRO 11 HB3 0.04 0.18 -0.01 -0.04 2.02 2.19 1niyA19 PRO 11 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1niyA19 PRO 11 HG3 0.02 0.13 0.18 -0.04 2.03 2.31 1niyA19 PRO 11 HD2 0.02 0.05 0.28 -0.04 3.68 3.99 1niyA19 PRO 11 HD3 0.04 0.27 0.29 -0.04 3.65 4.21 1niyA19 SER 12 H 0.02 -0.02 -0.39 -0.55 8.46 7.53 1niyA19 SER 12 HA 0.01 0.17 0.58 -0.75 4.49 4.50 1niyA19 SER 12 HB2 0.01 -0.08 0.05 -0.04 3.95 3.90 1niyA19 SER 12 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 1niyA19 ASN 13 H 0.02 -0.09 -0.12 -0.55 8.53 7.79 1niyA19 ASN 13 HA 0.01 0.17 0.59 -0.75 4.76 4.78 1niyA19 ASN 13 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 1niyA19 ASN 13 HB3 0.02 -0.14 0.12 -0.04 2.79 2.75 1niyA19 ASN 13 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1niyA19 ASN 13 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1niyA19 ASP 14 H 0.02 0.38 0.06 -0.55 8.40 8.31 1niyA19 ASP 14 HA 0.03 -0.09 0.34 -0.75 4.63 4.15 1niyA19 ASP 14 HB2 0.02 0.14 -0.70 -0.04 2.71 2.13 1niyA19 ASP 14 HB3 0.02 -0.00 0.21 -0.04 2.70 2.89 1niyA19 GLN 15 H 0.02 0.02 0.00 -0.55 8.47 7.97 1niyA19 GLN 15 HA 0.01 0.32 0.80 -0.75 4.36 4.74 1niyA19 GLN 15 HB2 0.02 -0.07 -0.08 -0.04 2.15 1.98 1niyA19 GLN 15 HB3 0.01 -0.05 0.07 -0.04 2.02 2.02 1niyA19 GLN 15 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1niyA19 GLN 15 HG3 0.01 0.12 0.18 -0.04 2.39 2.66 1niyA19 GLN 15 HE21 0.01 0.10 -0.01 -0.04 6.97 7.03 1niyA19 GLN 15 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 1niyA19 CYS 16 H 0.01 0.06 -0.30 -0.55 8.50 7.73 1niyA19 CYS 16 HA 0.00 0.10 0.56 -0.75 4.58 4.48 1niyA19 CYS 16 HB2 0.01 0.07 -0.21 -0.04 2.97 2.80 1niyA19 CYS 16 HB3 -0.00 0.04 -0.30 -0.04 2.97 2.67 1niyA19 CYS 17 H 0.01 0.60 0.17 -0.55 8.50 8.73 1niyA19 CYS 17 HA 0.01 0.06 0.45 -0.75 4.58 4.34 1niyA19 CYS 17 HB2 0.02 0.05 0.09 -0.04 2.97 3.09 1niyA19 CYS 17 HB3 0.01 -0.11 -0.02 -0.04 2.97 2.81 1niyA19 LYS 18 H 0.00 0.29 0.23 -0.55 8.42 8.39 1niyA19 LYS 18 HA -0.01 0.09 0.42 -0.75 4.32 4.05 1niyA19 LYS 18 HB2 -0.00 0.09 0.19 -0.04 1.87 2.10 1niyA19 LYS 18 HB3 -0.01 0.00 0.00 -0.04 1.79 1.75 1niyA19 LYS 18 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 1niyA19 LYS 18 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.44 1niyA19 LYS 18 HD2 -0.00 0.10 -0.02 -0.04 1.69 1.73 1niyA19 LYS 18 HD3 -0.00 0.06 0.04 -0.04 1.68 1.74 1niyA19 LYS 18 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1niyA19 LYS 18 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 1niyA19 SER 19 H 0.00 0.08 -0.16 -0.55 8.46 7.83 1niyA19 SER 19 HA -0.01 0.10 0.40 -0.75 4.49 4.22 1niyA19 SER 19 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1niyA19 SER 19 HB3 0.00 0.05 0.00 -0.04 3.93 3.94 1niyA19 SER 20 H 0.01 0.12 -0.59 -0.55 8.46 7.46 1niyA19 SER 20 HA 0.04 0.16 0.63 -0.75 4.49 4.56 1niyA19 SER 20 HB2 0.04 0.03 -0.03 -0.04 3.95 3.95 1niyA19 SER 20 HB3 0.09 -0.01 0.08 -0.04 3.93 4.05 1niyA19 ASN 21 H -0.03 0.33 -0.60 -0.55 8.53 7.69 1niyA19 ASN 21 HA -0.11 0.03 0.32 -0.75 4.76 4.25 1niyA19 ASN 21 HB2 -0.27 0.04 -0.48 -0.04 2.88 2.13 1niyA19 ASN 21 HB3 -0.54 0.03 0.34 -0.04 2.79 2.58 1niyA19 ASN 21 HD21 -0.07 0.00 -0.14 -0.04 7.03 6.79 1niyA19 ASN 21 HD22 -0.07 -0.05 -0.01 -0.04 7.74 7.57 1niyA19 LEU 22 H -0.03 0.23 -0.07 -0.55 8.37 7.96 1niyA19 LEU 22 HA 0.01 0.35 0.84 -0.75 4.35 4.80 1niyA19 LEU 22 HB2 0.02 0.13 -0.12 -0.04 1.64 1.63 1niyA19 LEU 22 HB3 0.02 -0.10 -0.17 -0.04 1.64 1.35 1niyA19 LEU 22 HG 0.11 0.26 -0.82 -0.04 1.64 1.15 1niyA19 LEU 22 HD13 0.07 0.00 -0.20 -0.04 0.93 0.77 1niyA19 LEU 22 HD23 0.22 -0.01 -0.33 -0.04 0.89 0.73 1niyA19 VAL 23 H 0.01 0.56 0.25 -0.55 8.24 8.51 1niyA19 VAL 23 HA 0.01 0.17 0.85 -0.75 4.13 4.40 1niyA19 VAL 23 HB 0.03 0.06 -0.01 -0.04 2.12 2.16 1niyA19 VAL 23 HG13 -0.01 0.02 -0.31 -0.04 0.97 0.63 1niyA19 VAL 23 HG23 0.03 0.01 -0.06 -0.04 0.95 0.90 1niyA19 CYS 24 H 0.04 0.15 0.09 -0.55 8.50 8.23 1niyA19 CYS 24 HA 0.10 0.22 0.40 -0.75 4.58 4.54 1niyA19 CYS 24 HB2 0.04 -0.12 0.05 -0.04 2.97 2.91 1niyA19 CYS 24 HB3 0.06 0.06 -0.05 -0.04 2.97 2.99 1niyA19 SER 25 H 0.29 0.43 0.31 -0.55 8.46 8.95 1niyA19 SER 25 HA 0.16 0.16 0.57 -0.75 4.49 4.63 1niyA19 SER 25 HB2 0.52 -0.17 0.10 -0.04 3.95 4.36 1niyA19 SER 25 HB3 0.25 -0.19 0.12 -0.04 3.93 4.07 1niyA19 ARG 26 H 0.02 0.11 0.20 -0.55 8.46 8.24 1niyA19 ARG 26 HA 0.01 0.21 0.70 -0.75 4.34 4.50 1niyA19 ARG 26 HB2 -0.00 0.02 0.17 -0.04 1.90 2.04 1niyA19 ARG 26 HB3 -0.05 -0.00 0.11 -0.04 1.80 1.82 1niyA19 ARG 26 HG2 -0.00 0.03 0.07 -0.04 1.67 1.73 1niyA19 ARG 26 HG3 -0.00 0.04 0.02 -0.04 1.67 1.69 1niyA19 ARG 26 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1niyA19 ARG 26 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1niyA19 LYS 27 H -0.19 0.04 0.16 -0.55 8.42 7.87 1niyA19 LYS 27 HA -0.13 0.19 0.54 -0.75 4.32 4.16 1niyA19 LYS 27 HB2 -0.26 -0.05 0.15 -0.04 1.87 1.67 1niyA19 LYS 27 HB3 -0.59 0.04 -0.02 -0.04 1.79 1.18 1niyA19 LYS 27 HG2 -0.11 0.04 0.06 -0.04 1.46 1.40 1niyA19 LYS 27 HG3 -0.12 0.01 0.03 -0.04 1.46 1.33 1niyA19 LYS 27 HD2 -0.08 0.00 0.00 -0.04 1.69 1.58 1niyA19 LYS 27 HD3 -0.17 -0.00 -0.07 -0.04 1.68 1.40 1niyA19 LYS 27 HE2 -0.07 0.01 0.05 -0.04 2.99 2.95 1niyA19 LYS 27 HE3 -0.09 0.03 0.13 -0.04 2.99 3.02 1niyA19 HIS 28 H -0.30 -0.11 -0.16 -0.55 8.41 7.29 1niyA19 HIS 28 HA -0.30 0.20 0.55 -0.75 4.63 4.32 1niyA19 HIS 28 HB2 -0.10 -0.11 -0.00 -0.04 3.26 3.00 1niyA19 HIS 28 HB3 -1.25 0.07 -0.03 -0.04 3.20 1.94 1niyA19 HIS 28 HD2 0.15 -0.00 0.01 -0.04 6.97 7.09 1niyA19 HIS 28 HE1 -0.09 0.04 -0.05 -0.04 7.75 7.61 1niyA19 ARG 29 H 0.06 -0.10 -0.56 -0.55 8.46 7.31 1niyA19 ARG 29 HA 0.10 0.16 0.33 -0.75 4.34 4.18 1niyA19 ARG 29 HB2 0.00 -0.00 -0.50 -0.04 1.90 1.36 1niyA19 ARG 29 HB3 0.04 0.04 0.18 -0.04 1.80 2.02 1niyA19 ARG 29 HG2 0.05 0.11 0.17 -0.04 1.67 1.96 1niyA19 ARG 29 HG3 0.03 -0.02 0.15 -0.04 1.67 1.79 1niyA19 ARG 29 HD2 0.01 -0.07 0.03 -0.04 3.22 3.16 1niyA19 ARG 29 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 1niyA19 TRP 30 H 0.53 -0.08 -0.06 -0.55 7.97 7.81 1niyA19 TRP 30 HA -0.00 0.17 0.77 -0.75 4.62 4.80 1niyA19 TRP 30 HB2 -0.06 -0.03 -0.18 -0.04 3.23 2.92 1niyA19 TRP 30 HB3 -0.01 0.21 -0.51 -0.04 3.23 2.88 1niyA19 TRP 30 HD1 0.08 -0.23 -0.14 -0.04 7.22 6.89 1niyA19 TRP 30 HE1 0.04 -0.05 -0.14 -0.04 10.20 10.01 1niyA19 TRP 30 HE3 -0.16 0.07 -0.15 -0.04 7.59 7.30 1niyA19 TRP 30 HZ2 -0.10 -0.02 -0.02 -0.04 7.44 7.26 1niyA19 TRP 30 HZ3 -0.22 0.05 0.01 -0.04 7.13 6.92 1niyA19 TRP 30 HH2 -0.14 0.01 -0.00 -0.04 7.19 7.01 1niyA19 CYS 31 H -0.16 0.21 0.18 -0.55 8.50 8.19 1niyA19 CYS 31 HA -0.09 0.14 0.39 -0.75 4.58 4.27 1niyA19 CYS 31 HB2 -0.26 -0.30 0.20 -0.04 2.97 2.57 1niyA19 CYS 31 HB3 -0.10 0.09 -0.02 -0.04 2.97 2.91 1niyA19 LYS 32 H -0.06 0.77 0.36 -0.55 8.42 8.94 1niyA19 LYS 32 HA -0.16 0.09 0.87 -0.75 4.32 4.37 1niyA19 LYS 32 HB2 0.22 -0.03 -0.00 -0.04 1.87 2.01 1niyA19 LYS 32 HB3 0.12 0.01 0.04 -0.04 1.79 1.91 1niyA19 LYS 32 HG2 0.22 0.09 -0.01 -0.04 1.46 1.72 1niyA19 LYS 32 HG3 0.41 -0.03 0.01 -0.04 1.46 1.81 1niyA19 LYS 32 HD2 0.23 -0.04 -0.05 -0.04 1.69 1.79 1niyA19 LYS 32 HD3 0.16 0.07 -0.08 -0.04 1.68 1.79 1niyA19 LYS 32 HE2 0.31 0.02 -0.00 -0.04 2.99 3.28 1niyA19 LYS 32 HE3 0.39 -0.09 -0.01 -0.04 2.99 3.24 1niyA19 TYR 33 H 0.40 0.09 0.16 -0.55 8.29 8.38 1niyA19 TYR 33 HA -0.05 0.37 0.66 -0.75 4.56 4.79 1niyA19 TYR 33 HB2 -0.72 -0.07 0.14 -0.04 3.06 2.36 1niyA19 TYR 33 HB3 -0.26 -0.06 0.17 -0.04 2.98 2.79 1niyA19 TYR 33 HD2 -0.17 -0.04 -0.05 -0.04 7.15 6.85 1niyA19 TYR 33 HE2 -0.10 0.01 -0.04 -0.04 6.85 6.67 1niyA19 GLU 34 H -0.36 0.69 0.28 -0.55 8.60 8.67 1niyA19 GLU 34 HA -0.10 0.06 0.71 -0.75 4.29 4.20 1niyA19 GLU 34 HB2 -0.11 0.01 -0.04 -0.04 2.09 1.90 1niyA19 GLU 34 HB3 -0.15 -0.02 0.01 -0.04 1.99 1.78 1niyA19 GLU 34 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 1niyA19 GLU 34 HG3 -0.03 -0.04 -0.08 -0.04 2.34 2.15 1niyA19 ILE 35 H -0.10 0.23 0.05 -0.55 8.25 7.89 1niyA19 ILE 35 HA -0.16 0.21 0.53 -0.75 4.18 4.01 1niyA19 ILE 35 HB -0.22 0.07 -0.42 -0.04 1.89 1.28 1niyA19 ILE 35 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.46 1niyA19 ILE 35 HG13 -0.03 -0.01 0.05 -0.04 1.21 1.18 1niyA19 ILE 35 HG23 0.03 0.00 -0.01 -0.04 0.93 0.92 1niyA19 ILE 35 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86