============================================================================= 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 2.015 -5.422 6.128 -99.200 -91.000 HIS 28 0.900 -7.327 -6.612 3.242 -99.200 -91.000 TRP 30 1.040 -4.079 -3.013 4.481 -99.200 -91.000 TRP6 30 1.020 -3.715 -4.003 6.632 -99.200 -91.000 TYR 33 0.840 5.829 -8.430 0.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA12 GLU 1 HA 0.00 -0.05 0.13 -0.75 4.29 3.61 1niyA12 GLU 1 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 1niyA12 GLU 1 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 1niyA12 GLU 1 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1niyA12 GLU 1 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1niyA12 CYS 2 H 0.00 0.17 0.02 -0.55 8.50 8.15 1niyA12 CYS 2 HA 0.00 0.13 0.47 -0.75 4.58 4.43 1niyA12 CYS 2 HB2 0.00 0.08 -0.12 -0.04 2.97 2.89 1niyA12 CYS 2 HB3 0.00 -0.00 -0.04 -0.04 2.97 2.89 1niyA12 LEU 3 H 0.00 0.17 0.24 -0.55 8.37 8.23 1niyA12 LEU 3 HA -0.00 0.16 0.86 -0.75 4.35 4.62 1niyA12 LEU 3 HB2 -0.01 -0.14 -0.12 -0.04 1.64 1.33 1niyA12 LEU 3 HB3 -0.02 0.03 -0.07 -0.04 1.64 1.55 1niyA12 LEU 3 HG 0.00 0.17 -0.32 -0.04 1.64 1.45 1niyA12 LEU 3 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.63 1niyA12 LEU 3 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 1niyA12 GLY 4 H -0.01 0.13 0.09 -0.55 8.43 8.09 1niyA12 GLY 4 HA2 0.01 0.07 0.44 -0.51 4.01 4.03 1niyA12 GLY 4 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 1niyA12 PHE 5 H 0.11 0.09 0.09 -0.55 8.34 8.08 1niyA12 PHE 5 HA -0.23 0.02 0.35 -0.75 4.62 4.01 1niyA12 PHE 5 HB2 -0.11 0.03 0.06 -0.04 3.15 3.09 1niyA12 PHE 5 HB3 -0.13 -0.01 0.11 -0.04 3.06 2.98 1niyA12 PHE 5 HD2 -0.15 -0.00 -0.14 -0.04 7.28 6.95 1niyA12 PHE 5 HE2 -0.09 -0.15 0.05 -0.04 7.38 7.14 1niyA12 PHE 5 HZ -0.06 -0.01 0.03 -0.04 7.32 7.24 1niyA12 GLY 6 H -1.50 0.59 0.28 -0.55 8.43 7.26 1niyA12 GLY 6 HA2 -2.45 0.00 0.30 -0.51 4.01 1.35 1niyA12 GLY 6 HA3 -0.92 0.06 0.48 -0.51 4.01 3.12 1niyA12 LYS 7 H -0.40 -0.01 0.05 -0.55 8.42 7.51 1niyA12 LYS 7 HA 0.02 0.20 0.84 -0.75 4.32 4.62 1niyA12 LYS 7 HB2 -0.08 0.11 -0.26 -0.04 1.87 1.61 1niyA12 LYS 7 HB3 -0.06 -0.09 -0.02 -0.04 1.79 1.57 1niyA12 LYS 7 HG2 -0.00 -0.06 -0.07 -0.04 1.46 1.29 1niyA12 LYS 7 HG3 0.02 0.09 -0.08 -0.04 1.46 1.45 1niyA12 LYS 7 HD2 0.00 0.08 0.01 -0.04 1.69 1.74 1niyA12 LYS 7 HD3 -0.01 -0.12 -0.02 -0.04 1.68 1.50 1niyA12 LYS 7 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 1niyA12 LYS 7 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1niyA12 GLY 8 H 0.09 0.16 0.11 -0.55 8.43 8.24 1niyA12 GLY 8 HA2 0.17 0.18 0.52 -0.51 4.01 4.38 1niyA12 GLY 8 HA3 0.09 0.01 0.38 -0.51 4.01 3.98 1niyA12 CYS 9 H 0.13 0.59 0.42 -0.55 8.50 9.09 1niyA12 CYS 9 HA 0.04 0.13 0.68 -0.75 4.58 4.68 1niyA12 CYS 9 HB2 0.03 -0.16 -0.00 -0.04 2.97 2.80 1niyA12 CYS 9 HB3 0.03 0.10 -0.40 -0.04 2.97 2.66 1niyA12 ASN 10 H 0.03 0.09 0.12 -0.55 8.53 8.22 1niyA12 ASN 10 HA 0.03 0.29 0.75 -0.75 4.76 5.07 1niyA12 ASN 10 HB2 0.02 -0.03 0.17 -0.04 2.88 3.00 1niyA12 ASN 10 HB3 0.02 -0.12 0.06 -0.04 2.79 2.71 1niyA12 ASN 10 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 1niyA12 ASN 10 HD22 0.01 0.07 -0.04 -0.04 7.74 7.74 1niyA12 PRO 11 HA 0.03 0.10 0.32 -0.51 4.44 4.38 1niyA12 PRO 11 HB2 0.02 0.03 -0.08 -0.04 2.28 2.21 1niyA12 PRO 11 HB3 0.03 0.19 -0.11 -0.04 2.02 2.09 1niyA12 PRO 11 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1niyA12 PRO 11 HG3 0.02 0.13 0.12 -0.04 2.03 2.25 1niyA12 PRO 11 HD2 0.02 0.04 0.27 -0.04 3.68 3.97 1niyA12 PRO 11 HD3 0.03 0.31 0.26 -0.04 3.65 4.21 1niyA12 SER 12 H 0.01 0.07 -0.14 -0.55 8.46 7.86 1niyA12 SER 12 HA 0.01 0.12 0.41 -0.75 4.49 4.27 1niyA12 SER 12 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 1niyA12 SER 12 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1niyA12 ASN 13 H 0.01 -0.08 -0.24 -0.55 8.53 7.68 1niyA12 ASN 13 HA 0.01 0.14 0.50 -0.75 4.76 4.66 1niyA12 ASN 13 HB2 0.01 -0.05 0.04 -0.04 2.88 2.83 1niyA12 ASN 13 HB3 0.01 -0.09 0.00 -0.04 2.79 2.68 1niyA12 ASN 13 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 1niyA12 ASN 13 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 1niyA12 ASP 14 H 0.02 0.36 -0.09 -0.55 8.40 8.13 1niyA12 ASP 14 HA 0.02 -0.10 0.35 -0.75 4.63 4.14 1niyA12 ASP 14 HB2 0.01 0.15 -0.42 -0.04 2.71 2.41 1niyA12 ASP 14 HB3 0.01 0.17 0.25 -0.04 2.70 3.08 1niyA12 GLN 15 H 0.01 0.03 -0.02 -0.55 8.47 7.96 1niyA12 GLN 15 HA 0.01 0.31 0.57 -0.75 4.36 4.50 1niyA12 GLN 15 HB2 0.01 -0.04 -0.08 -0.04 2.15 2.00 1niyA12 GLN 15 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 1niyA12 GLN 15 HG2 0.01 -0.03 -0.09 -0.04 2.40 2.25 1niyA12 GLN 15 HG3 0.01 0.08 -0.14 -0.04 2.39 2.30 1niyA12 GLN 15 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1niyA12 GLN 15 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1niyA12 CYS 16 H 0.01 -0.00 -0.44 -0.55 8.50 7.51 1niyA12 CYS 16 HA -0.01 0.01 0.42 -0.75 4.58 4.25 1niyA12 CYS 16 HB2 0.00 0.14 -0.31 -0.04 2.97 2.76 1niyA12 CYS 16 HB3 -0.01 0.01 -0.36 -0.04 2.97 2.57 1niyA12 CYS 17 H 0.01 0.44 0.20 -0.55 8.50 8.60 1niyA12 CYS 17 HA 0.01 0.16 0.57 -0.75 4.58 4.57 1niyA12 CYS 17 HB2 0.01 0.20 0.10 -0.04 2.97 3.24 1niyA12 CYS 17 HB3 0.02 -0.17 0.02 -0.04 2.97 2.79 1niyA12 LYS 18 H 0.01 0.26 0.24 -0.55 8.42 8.37 1niyA12 LYS 18 HA 0.01 0.10 0.48 -0.75 4.32 4.15 1niyA12 LYS 18 HB2 0.00 0.05 0.20 -0.04 1.87 2.08 1niyA12 LYS 18 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 1niyA12 LYS 18 HG2 -0.00 0.06 0.04 -0.04 1.46 1.52 1niyA12 LYS 18 HG3 0.00 0.06 0.05 -0.04 1.46 1.54 1niyA12 LYS 18 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1niyA12 LYS 18 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.64 1niyA12 LYS 18 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1niyA12 LYS 18 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1niyA12 SER 19 H 0.01 0.07 -0.15 -0.55 8.46 7.84 1niyA12 SER 19 HA 0.01 0.10 0.38 -0.75 4.49 4.22 1niyA12 SER 19 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1niyA12 SER 19 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1niyA12 SER 20 H 0.03 0.11 -0.44 -0.55 8.46 7.61 1niyA12 SER 20 HA 0.05 0.18 0.64 -0.75 4.49 4.61 1niyA12 SER 20 HB2 0.03 -0.07 -0.02 -0.04 3.95 3.85 1niyA12 SER 20 HB3 0.07 0.00 -0.01 -0.04 3.93 3.95 1niyA12 ASN 21 H 0.04 0.43 -0.62 -0.55 8.53 7.84 1niyA12 ASN 21 HA -0.01 0.05 0.30 -0.75 4.76 4.36 1niyA12 ASN 21 HB2 0.27 0.12 -0.42 -0.04 2.88 2.81 1niyA12 ASN 21 HB3 -0.26 -0.12 0.24 -0.04 2.79 2.61 1niyA12 ASN 21 HD21 0.08 -0.00 -0.19 -0.04 7.03 6.88 1niyA12 ASN 21 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.70 1niyA12 LEU 22 H 0.03 0.30 -0.08 -0.55 8.37 8.08 1niyA12 LEU 22 HA 0.08 0.22 0.70 -0.75 4.35 4.60 1niyA12 LEU 22 HB2 0.03 0.17 -0.06 -0.04 1.64 1.74 1niyA12 LEU 22 HB3 0.02 -0.12 -0.20 -0.04 1.64 1.30 1niyA12 LEU 22 HG 0.12 0.12 -0.67 -0.04 1.64 1.17 1niyA12 LEU 22 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.84 1niyA12 LEU 22 HD23 0.24 -0.01 -0.27 -0.04 0.89 0.82 1niyA12 VAL 23 H 0.01 0.59 0.23 -0.55 8.24 8.52 1niyA12 VAL 23 HA 0.00 0.14 0.73 -0.75 4.13 4.25 1niyA12 VAL 23 HB 0.01 0.06 -0.06 -0.04 2.12 2.08 1niyA12 VAL 23 HG13 -0.02 0.01 -0.29 -0.04 0.97 0.63 1niyA12 VAL 23 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.84 1niyA12 CYS 24 H 0.02 0.14 0.05 -0.55 8.50 8.16 1niyA12 CYS 24 HA 0.07 0.12 0.13 -0.75 4.58 4.15 1niyA12 CYS 24 HB2 0.03 0.06 0.10 -0.04 2.97 3.13 1niyA12 CYS 24 HB3 0.06 0.05 -0.46 -0.04 2.97 2.58 1niyA12 SER 25 H 0.25 0.63 0.36 -0.55 8.46 9.15 1niyA12 SER 25 HA 0.09 0.14 0.49 -0.75 4.49 4.45 1niyA12 SER 25 HB2 0.44 0.22 0.16 -0.04 3.95 4.73 1niyA12 SER 25 HB3 0.30 -0.27 0.06 -0.04 3.93 3.97 1niyA12 ARG 26 H 0.00 0.13 0.21 -0.55 8.46 8.24 1niyA12 ARG 26 HA 0.01 0.19 0.66 -0.75 4.34 4.45 1niyA12 ARG 26 HB2 -0.02 -0.03 0.19 -0.04 1.90 2.00 1niyA12 ARG 26 HB3 -0.03 0.05 0.00 -0.04 1.80 1.79 1niyA12 ARG 26 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 1niyA12 ARG 26 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 1niyA12 ARG 26 HD2 0.01 0.03 -0.09 -0.04 3.22 3.13 1niyA12 ARG 26 HD3 0.01 -0.10 -0.12 -0.04 3.22 2.98 1niyA12 LYS 27 H -0.11 -0.00 0.12 -0.55 8.42 7.87 1niyA12 LYS 27 HA -0.09 0.18 0.52 -0.75 4.32 4.18 1niyA12 LYS 27 HB2 -0.16 0.00 0.11 -0.04 1.87 1.78 1niyA12 LYS 27 HB3 -0.49 -0.05 0.10 -0.04 1.79 1.30 1niyA12 LYS 27 HG2 -0.10 0.05 -0.01 -0.04 1.46 1.36 1niyA12 LYS 27 HG3 -0.09 0.02 0.03 -0.04 1.46 1.38 1niyA12 LYS 27 HD2 -0.15 -0.00 -0.00 -0.04 1.69 1.50 1niyA12 LYS 27 HD3 -0.42 -0.02 -0.07 -0.04 1.68 1.13 1niyA12 LYS 27 HE2 0.05 0.00 -0.03 -0.04 2.99 2.98 1niyA12 LYS 27 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.93 1niyA12 HIS 28 H -0.19 -0.09 -0.12 -0.55 8.41 7.47 1niyA12 HIS 28 HA -0.35 0.21 0.55 -0.75 4.63 4.28 1niyA12 HIS 28 HB2 -0.13 -0.11 0.01 -0.04 3.26 2.99 1niyA12 HIS 28 HB3 -1.63 0.06 -0.05 -0.04 3.20 1.54 1niyA12 HIS 28 HD2 -0.25 0.13 -0.23 -0.04 6.97 6.57 1niyA12 HIS 28 HE1 0.07 0.03 -0.01 -0.04 7.75 7.80 1niyA12 ARG 29 H 0.05 -0.09 -0.63 -0.55 8.46 7.24 1niyA12 ARG 29 HA 0.08 0.24 0.30 -0.75 4.34 4.20 1niyA12 ARG 29 HB2 -0.01 0.19 -0.29 -0.04 1.90 1.75 1niyA12 ARG 29 HB3 0.04 -0.00 0.22 -0.04 1.80 2.01 1niyA12 ARG 29 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 1niyA12 ARG 29 HG3 -0.00 0.07 -0.33 -0.04 1.67 1.37 1niyA12 ARG 29 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1niyA12 ARG 29 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1niyA12 TRP 30 H 0.50 -0.05 -0.13 -0.55 7.97 7.75 1niyA12 TRP 30 HA -0.03 0.14 0.74 -0.75 4.62 4.72 1niyA12 TRP 30 HB2 -0.08 -0.05 -0.40 -0.04 3.23 2.66 1niyA12 TRP 30 HB3 -0.03 0.22 -0.53 -0.04 3.23 2.84 1niyA12 TRP 30 HD1 0.03 -0.23 -0.14 -0.04 7.22 6.84 1niyA12 TRP 30 HE1 0.13 -0.05 -0.11 -0.04 10.20 10.13 1niyA12 TRP 30 HE3 -0.14 0.06 -0.25 -0.04 7.59 7.22 1niyA12 TRP 30 HZ2 -0.16 -0.02 -0.02 -0.04 7.44 7.20 1niyA12 TRP 30 HZ3 -0.14 0.06 -0.01 -0.04 7.13 7.00 1niyA12 TRP 30 HH2 -0.13 0.01 -0.01 -0.04 7.19 7.01 1niyA12 CYS 31 H -0.14 0.41 0.18 -0.55 8.50 8.39 1niyA12 CYS 31 HA -0.11 0.05 0.17 -0.75 4.58 3.94 1niyA12 CYS 31 HB2 -0.34 -0.19 0.26 -0.04 2.97 2.66 1niyA12 CYS 31 HB3 -0.18 0.01 -0.12 -0.04 2.97 2.64 1niyA12 LYS 32 H -0.07 0.76 0.38 -0.55 8.42 8.94 1niyA12 LYS 32 HA -0.30 0.10 0.92 -0.75 4.32 4.28 1niyA12 LYS 32 HB2 0.30 -0.07 -0.05 -0.04 1.87 2.01 1niyA12 LYS 32 HB3 0.13 0.08 0.11 -0.04 1.79 2.08 1niyA12 LYS 32 HG2 0.20 0.02 -0.08 -0.04 1.46 1.56 1niyA12 LYS 32 HG3 0.27 -0.02 0.10 -0.04 1.46 1.76 1niyA12 LYS 32 HD2 0.73 -0.00 0.01 -0.04 1.69 2.39 1niyA12 LYS 32 HD3 0.52 -0.10 0.01 -0.04 1.68 2.08 1niyA12 LYS 32 HE2 0.28 0.04 0.03 -0.04 2.99 3.30 1niyA12 LYS 32 HE3 0.38 0.01 0.05 -0.04 2.99 3.39 1niyA12 TYR 33 H 0.52 0.09 0.16 -0.55 8.29 8.51 1niyA12 TYR 33 HA 0.08 0.41 0.68 -0.75 4.56 4.97 1niyA12 TYR 33 HB2 0.03 -0.02 0.11 -0.04 3.06 3.13 1niyA12 TYR 33 HB3 0.09 -0.07 0.12 -0.04 2.98 3.08 1niyA12 TYR 33 HD2 0.00 0.05 -0.07 -0.04 7.15 7.09 1niyA12 TYR 33 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1niyA12 GLU 34 H -0.48 0.42 0.22 -0.55 8.60 8.22 1niyA12 GLU 34 HA -0.11 -0.00 0.40 -0.75 4.29 3.83 1niyA12 GLU 34 HB2 -0.16 -0.02 0.04 -0.04 2.09 1.91 1niyA12 GLU 34 HB3 -0.15 0.02 0.06 -0.04 1.99 1.87 1niyA12 GLU 34 HG2 -0.29 0.04 0.11 -0.04 2.34 2.16 1niyA12 GLU 34 HG3 -0.81 -0.02 0.23 -0.04 2.34 1.70 1niyA12 ILE 35 H -0.02 0.20 0.18 -0.55 8.25 8.06 1niyA12 ILE 35 HA 0.04 0.17 0.42 -0.75 4.18 4.05 1niyA12 ILE 35 HB 0.07 -0.03 0.11 -0.04 1.89 2.01 1niyA12 ILE 35 HG12 0.24 -0.02 -0.06 -0.04 1.49 1.62 1niyA12 ILE 35 HG13 0.18 0.24 -0.13 -0.04 1.21 1.47 1niyA12 ILE 35 HG23 0.08 -0.00 0.04 -0.04 0.93 1.01 1niyA12 ILE 35 HD13 0.17 -0.01 0.04 -0.04 0.88 1.03