============================================================================= 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 -0.424 -2.877 7.756 -99.200 -91.000 HIS 28 0.900 -9.882 -1.805 4.490 -99.200 -91.000 TRP 30 1.040 -5.338 -0.196 3.867 -99.200 -91.000 TRP6 30 1.020 -5.663 -0.192 6.242 -99.200 -91.000 TYR 33 0.840 3.953 -7.007 6.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA14 GLU 1 HA -0.00 -0.09 0.21 -0.75 4.29 3.66 1niyA14 GLU 1 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 1niyA14 GLU 1 HB3 0.00 -0.00 0.06 -0.04 1.99 2.00 1niyA14 GLU 1 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 1niyA14 GLU 1 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1niyA14 CYS 2 H -0.00 0.13 0.11 -0.55 8.50 8.19 1niyA14 CYS 2 HA -0.00 0.26 0.70 -0.75 4.58 4.79 1niyA14 CYS 2 HB2 -0.01 0.01 -0.45 -0.04 2.97 2.48 1niyA14 CYS 2 HB3 -0.01 0.09 -0.29 -0.04 2.97 2.72 1niyA14 LEU 3 H -0.00 0.74 0.30 -0.55 8.37 8.87 1niyA14 LEU 3 HA -0.00 0.07 0.61 -0.75 4.35 4.27 1niyA14 LEU 3 HB2 -0.00 -0.11 -0.08 -0.04 1.64 1.40 1niyA14 LEU 3 HB3 -0.00 0.04 -0.08 -0.04 1.64 1.56 1niyA14 LEU 3 HG 0.01 0.03 -0.11 -0.04 1.64 1.53 1niyA14 LEU 3 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.77 1niyA14 LEU 3 HD23 0.01 0.03 -0.06 -0.04 0.89 0.84 1niyA14 GLY 4 H -0.01 0.12 0.11 -0.55 8.43 8.11 1niyA14 GLY 4 HA2 0.01 0.05 0.39 -0.51 4.01 3.94 1niyA14 GLY 4 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 1niyA14 PHE 5 H 0.12 0.10 0.08 -0.55 8.34 8.09 1niyA14 PHE 5 HA -0.22 -0.01 0.32 -0.75 4.62 3.95 1niyA14 PHE 5 HB2 -0.03 0.04 0.02 -0.04 3.15 3.15 1niyA14 PHE 5 HB3 -0.06 -0.01 0.12 -0.04 3.06 3.06 1niyA14 PHE 5 HD2 -0.18 -0.02 -0.13 -0.04 7.28 6.91 1niyA14 PHE 5 HE2 -0.21 -0.07 0.08 -0.04 7.38 7.14 1niyA14 PHE 5 HZ -0.16 0.00 0.02 -0.04 7.32 7.15 1niyA14 GLY 6 H -1.00 0.49 0.26 -0.55 8.43 7.64 1niyA14 GLY 6 HA2 -2.08 0.02 0.31 -0.51 4.01 1.75 1niyA14 GLY 6 HA3 -1.08 0.08 0.53 -0.51 4.01 3.02 1niyA14 LYS 7 H -0.26 -0.04 0.08 -0.55 8.42 7.65 1niyA14 LYS 7 HA 0.05 0.19 0.86 -0.75 4.32 4.67 1niyA14 LYS 7 HB2 -0.07 0.19 -0.30 -0.04 1.87 1.66 1niyA14 LYS 7 HB3 -0.00 -0.03 -0.11 -0.04 1.79 1.60 1niyA14 LYS 7 HG2 0.01 0.07 0.04 -0.04 1.46 1.53 1niyA14 LYS 7 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 1niyA14 LYS 7 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1niyA14 LYS 7 HD3 0.03 0.16 -0.13 -0.04 1.68 1.69 1niyA14 LYS 7 HE2 0.04 -0.09 0.10 -0.04 2.99 3.00 1niyA14 LYS 7 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1niyA14 GLY 8 H 0.10 0.13 0.12 -0.55 8.43 8.24 1niyA14 GLY 8 HA2 0.17 0.24 0.54 -0.51 4.01 4.45 1niyA14 GLY 8 HA3 0.08 0.00 0.38 -0.51 4.01 3.97 1niyA14 CYS 9 H 0.13 0.65 0.35 -0.55 8.50 9.08 1niyA14 CYS 9 HA 0.05 0.13 0.67 -0.75 4.58 4.68 1niyA14 CYS 9 HB2 0.04 -0.18 0.02 -0.04 2.97 2.81 1niyA14 CYS 9 HB3 0.06 0.13 -0.38 -0.04 2.97 2.75 1niyA14 ASN 10 H 0.04 0.06 0.14 -0.55 8.53 8.22 1niyA14 ASN 10 HA 0.04 0.32 0.88 -0.75 4.76 5.25 1niyA14 ASN 10 HB2 0.02 0.02 0.14 -0.04 2.88 3.02 1niyA14 ASN 10 HB3 0.02 -0.31 0.05 -0.04 2.79 2.51 1niyA14 ASN 10 HD21 0.02 -0.12 0.04 -0.04 7.03 6.93 1niyA14 ASN 10 HD22 0.01 0.07 0.02 -0.04 7.74 7.81 1niyA14 PRO 11 HA 0.05 0.12 0.37 -0.51 4.44 4.46 1niyA14 PRO 11 HB2 0.03 0.05 -0.06 -0.04 2.28 2.26 1niyA14 PRO 11 HB3 0.05 0.15 -0.05 -0.04 2.02 2.13 1niyA14 PRO 11 HG2 0.02 -0.00 0.10 -0.04 2.03 2.10 1niyA14 PRO 11 HG3 0.03 0.11 0.11 -0.04 2.03 2.23 1niyA14 PRO 11 HD2 0.03 0.05 0.27 -0.04 3.68 3.99 1niyA14 PRO 11 HD3 0.04 0.30 0.25 -0.04 3.65 4.19 1niyA14 SER 12 H 0.02 0.07 -0.08 -0.55 8.46 7.93 1niyA14 SER 12 HA 0.02 0.15 0.49 -0.75 4.49 4.39 1niyA14 SER 12 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 1niyA14 SER 12 HB3 0.01 0.01 0.06 -0.04 3.93 3.98 1niyA14 ASN 13 H 0.02 -0.10 -0.23 -0.55 8.53 7.67 1niyA14 ASN 13 HA 0.01 0.16 0.50 -0.75 4.76 4.68 1niyA14 ASN 13 HB2 0.02 -0.15 0.10 -0.04 2.88 2.80 1niyA14 ASN 13 HB3 0.01 0.06 -0.07 -0.04 2.79 2.74 1niyA14 ASN 13 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 1niyA14 ASN 13 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1niyA14 ASP 14 H 0.02 0.31 -0.08 -0.55 8.40 8.10 1niyA14 ASP 14 HA 0.02 -0.07 0.38 -0.75 4.63 4.22 1niyA14 ASP 14 HB2 0.01 0.10 -0.63 -0.04 2.71 2.15 1niyA14 ASP 14 HB3 0.01 0.05 0.27 -0.04 2.70 2.98 1niyA14 GLN 15 H 0.02 0.00 0.01 -0.55 8.47 7.95 1niyA14 GLN 15 HA 0.00 0.31 0.71 -0.75 4.36 4.63 1niyA14 GLN 15 HB2 0.01 -0.06 -0.03 -0.04 2.15 2.03 1niyA14 GLN 15 HB3 0.01 -0.05 0.07 -0.04 2.02 2.00 1niyA14 GLN 15 HG2 0.00 -0.05 0.07 -0.04 2.40 2.39 1niyA14 GLN 15 HG3 0.00 0.13 0.14 -0.04 2.39 2.62 1niyA14 GLN 15 HE21 0.00 0.08 0.01 -0.04 6.97 7.02 1niyA14 GLN 15 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1niyA14 CYS 16 H -0.00 0.05 -0.45 -0.55 8.50 7.54 1niyA14 CYS 16 HA -0.01 0.10 0.48 -0.75 4.58 4.39 1niyA14 CYS 16 HB2 -0.02 0.17 -0.23 -0.04 2.97 2.85 1niyA14 CYS 16 HB3 -0.04 -0.00 -0.22 -0.04 2.97 2.67 1niyA14 CYS 17 H -0.03 0.48 0.10 -0.55 8.50 8.50 1niyA14 CYS 17 HA -0.03 0.08 0.42 -0.75 4.58 4.31 1niyA14 CYS 17 HB2 -0.04 -0.02 0.07 -0.04 2.97 2.94 1niyA14 CYS 17 HB3 -0.03 -0.09 -0.03 -0.04 2.97 2.78 1niyA14 LYS 18 H -0.03 0.25 0.20 -0.55 8.42 8.28 1niyA14 LYS 18 HA -0.07 0.09 0.43 -0.75 4.32 4.02 1niyA14 LYS 18 HB2 -0.03 -0.02 0.16 -0.04 1.87 1.93 1niyA14 LYS 18 HB3 -0.04 0.01 0.02 -0.04 1.79 1.75 1niyA14 LYS 18 HG2 -0.03 0.03 0.03 -0.04 1.46 1.44 1niyA14 LYS 18 HG3 -0.02 0.12 0.08 -0.04 1.46 1.60 1niyA14 LYS 18 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 1niyA14 LYS 18 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 1niyA14 LYS 18 HE2 -0.01 0.10 0.05 -0.04 2.99 3.08 1niyA14 LYS 18 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1niyA14 SER 19 H -0.04 0.08 -0.14 -0.55 8.46 7.81 1niyA14 SER 19 HA -0.04 0.10 0.37 -0.75 4.49 4.16 1niyA14 SER 19 HB2 -0.03 -0.06 0.03 -0.04 3.95 3.85 1niyA14 SER 19 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.89 1niyA14 SER 20 H -0.09 0.09 -0.50 -0.55 8.46 7.42 1niyA14 SER 20 HA -0.08 0.16 0.57 -0.75 4.49 4.38 1niyA14 SER 20 HB2 -0.04 -0.06 -0.04 -0.04 3.95 3.77 1niyA14 SER 20 HB3 -0.14 0.03 -0.07 -0.04 3.93 3.71 1niyA14 ASN 21 H -0.17 0.41 -0.69 -0.55 8.53 7.53 1niyA14 ASN 21 HA -0.18 0.05 0.32 -0.75 4.76 4.20 1niyA14 ASN 21 HB2 -0.38 -0.00 -0.54 -0.04 2.88 1.91 1niyA14 ASN 21 HB3 -0.42 -0.14 0.34 -0.04 2.79 2.54 1niyA14 ASN 21 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.90 1niyA14 ASN 21 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.63 1niyA14 LEU 22 H -0.17 0.27 -0.08 -0.55 8.37 7.84 1niyA14 LEU 22 HA -0.18 0.33 0.80 -0.75 4.35 4.54 1niyA14 LEU 22 HB2 -0.09 0.12 -0.12 -0.04 1.64 1.50 1niyA14 LEU 22 HB3 -0.06 -0.13 -0.21 -0.04 1.64 1.20 1niyA14 LEU 22 HG -0.31 0.10 -0.69 -0.04 1.64 0.70 1niyA14 LEU 22 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1niyA14 LEU 22 HD23 -0.05 0.01 -0.33 -0.04 0.89 0.48 1niyA14 VAL 23 H -0.03 0.67 0.28 -0.55 8.24 8.61 1niyA14 VAL 23 HA -0.00 0.16 0.85 -0.75 4.13 4.39 1niyA14 VAL 23 HB 0.02 0.06 -0.01 -0.04 2.12 2.15 1niyA14 VAL 23 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.68 1niyA14 VAL 23 HG23 0.03 0.01 -0.04 -0.04 0.95 0.90 1niyA14 CYS 24 H 0.03 0.15 0.10 -0.55 8.50 8.24 1niyA14 CYS 24 HA 0.11 0.20 0.31 -0.75 4.58 4.45 1niyA14 CYS 24 HB2 0.05 0.04 0.14 -0.04 2.97 3.16 1niyA14 CYS 24 HB3 0.08 0.02 -0.40 -0.04 2.97 2.64 1niyA14 SER 25 H 0.30 0.42 0.28 -0.55 8.46 8.91 1niyA14 SER 25 HA 0.16 0.19 0.60 -0.75 4.49 4.68 1niyA14 SER 25 HB2 0.47 0.21 0.06 -0.04 3.95 4.65 1niyA14 SER 25 HB3 0.37 -0.25 0.02 -0.04 3.93 4.03 1niyA14 ARG 26 H 0.10 0.09 0.19 -0.55 8.46 8.29 1niyA14 ARG 26 HA 0.04 0.24 0.79 -0.75 4.34 4.65 1niyA14 ARG 26 HB2 0.04 -0.07 0.19 -0.04 1.90 2.02 1niyA14 ARG 26 HB3 0.02 0.07 0.03 -0.04 1.80 1.87 1niyA14 ARG 26 HG2 0.05 0.05 -0.21 -0.04 1.67 1.51 1niyA14 ARG 26 HG3 0.04 0.03 0.00 -0.04 1.67 1.71 1niyA14 ARG 26 HD2 0.02 0.03 -0.02 -0.04 3.22 3.22 1niyA14 ARG 26 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 1niyA14 LYS 27 H 0.04 0.02 0.16 -0.55 8.42 8.09 1niyA14 LYS 27 HA -0.09 0.16 0.47 -0.75 4.32 4.10 1niyA14 LYS 27 HB2 -0.03 0.00 0.14 -0.04 1.87 1.95 1niyA14 LYS 27 HB3 -0.05 -0.05 0.10 -0.04 1.79 1.75 1niyA14 LYS 27 HG2 -0.19 0.06 0.07 -0.04 1.46 1.36 1niyA14 LYS 27 HG3 -0.10 0.01 0.03 -0.04 1.46 1.36 1niyA14 LYS 27 HD2 -0.74 -0.01 -0.22 -0.04 1.69 0.68 1niyA14 LYS 27 HD3 -0.33 0.03 -0.06 -0.04 1.68 1.28 1niyA14 LYS 27 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1niyA14 LYS 27 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.93 1niyA14 HIS 28 H 0.04 -0.09 -0.12 -0.55 8.41 7.69 1niyA14 HIS 28 HA -0.42 0.21 0.54 -0.75 4.63 4.21 1niyA14 HIS 28 HB2 -0.31 -0.12 0.01 -0.04 3.26 2.80 1niyA14 HIS 28 HB3 -2.10 0.05 -0.10 -0.04 3.20 1.00 1niyA14 HIS 28 HD2 -0.04 -0.07 -0.03 -0.04 6.97 6.78 1niyA14 HIS 28 HE1 -0.27 0.02 -0.03 -0.04 7.75 7.43 1niyA14 ARG 29 H 0.04 -0.15 -0.70 -0.55 8.46 7.10 1niyA14 ARG 29 HA 0.09 0.25 0.24 -0.75 4.34 4.17 1niyA14 ARG 29 HB2 -0.02 0.06 -0.34 -0.04 1.90 1.55 1niyA14 ARG 29 HB3 -0.00 0.11 0.06 -0.04 1.80 1.93 1niyA14 ARG 29 HG2 0.05 0.09 0.20 -0.04 1.67 1.98 1niyA14 ARG 29 HG3 0.01 -0.05 0.08 -0.04 1.67 1.67 1niyA14 ARG 29 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 1niyA14 ARG 29 HD3 0.05 -0.08 0.23 -0.04 3.22 3.37 1niyA14 TRP 30 H 0.52 -0.06 -0.15 -0.55 7.97 7.73 1niyA14 TRP 30 HA 0.00 0.19 0.70 -0.75 4.62 4.76 1niyA14 TRP 30 HB2 -0.05 -0.08 -0.33 -0.04 3.23 2.73 1niyA14 TRP 30 HB3 0.01 0.22 -0.56 -0.04 3.23 2.86 1niyA14 TRP 30 HD1 0.05 -0.23 -0.18 -0.04 7.22 6.82 1niyA14 TRP 30 HE1 -0.09 -0.05 -0.13 -0.04 10.20 9.89 1niyA14 TRP 30 HE3 -0.11 0.07 -0.24 -0.04 7.59 7.27 1niyA14 TRP 30 HZ2 -0.34 -0.02 -0.03 -0.04 7.44 7.01 1niyA14 TRP 30 HZ3 -0.15 0.05 -0.01 -0.04 7.13 6.98 1niyA14 TRP 30 HH2 -0.19 0.01 -0.01 -0.04 7.19 6.96 1niyA14 CYS 31 H -0.06 0.26 0.18 -0.55 8.50 8.34 1niyA14 CYS 31 HA -0.03 0.10 0.27 -0.75 4.58 4.16 1niyA14 CYS 31 HB2 -0.21 -0.15 0.27 -0.04 2.97 2.84 1niyA14 CYS 31 HB3 -0.06 0.00 -0.15 -0.04 2.97 2.72 1niyA14 LYS 32 H -0.01 0.63 0.31 -0.55 8.42 8.80 1niyA14 LYS 32 HA 0.09 0.09 0.92 -0.75 4.32 4.67 1niyA14 LYS 32 HB2 0.20 -0.07 -0.08 -0.04 1.87 1.89 1niyA14 LYS 32 HB3 0.11 0.06 0.08 -0.04 1.79 2.00 1niyA14 LYS 32 HG2 0.17 0.11 -0.00 -0.04 1.46 1.70 1niyA14 LYS 32 HG3 0.28 -0.05 0.02 -0.04 1.46 1.66 1niyA14 LYS 32 HD2 0.19 -0.09 -0.02 -0.04 1.69 1.73 1niyA14 LYS 32 HD3 0.13 -0.01 -0.09 -0.04 1.68 1.67 1niyA14 LYS 32 HE2 0.11 0.28 -0.00 -0.04 2.99 3.33 1niyA14 LYS 32 HE3 0.12 -0.06 0.01 -0.04 2.99 3.01 1niyA14 TYR 33 H 0.16 0.08 0.15 -0.55 8.29 8.13 1niyA14 TYR 33 HA -0.15 0.37 0.63 -0.75 4.56 4.66 1niyA14 TYR 33 HB2 -0.93 -0.09 0.15 -0.04 3.06 2.14 1niyA14 TYR 33 HB3 -0.31 -0.04 0.04 -0.04 2.98 2.62 1niyA14 TYR 33 HD2 -0.41 -0.08 -0.18 -0.04 7.15 6.44 1niyA14 TYR 33 HE2 -0.14 -0.07 -0.01 -0.04 6.85 6.58 1niyA14 GLU 34 H -0.25 0.71 0.35 -0.55 8.60 8.87 1niyA14 GLU 34 HA 0.04 0.05 0.65 -0.75 4.29 4.27 1niyA14 GLU 34 HB2 -0.07 0.04 0.02 -0.04 2.09 2.05 1niyA14 GLU 34 HB3 -0.05 -0.02 0.16 -0.04 1.99 2.04 1niyA14 GLU 34 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.29 1niyA14 GLU 34 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.24 1niyA14 ILE 35 H 0.06 0.23 0.06 -0.55 8.25 8.06 1niyA14 ILE 35 HA 0.06 0.25 0.68 -0.75 4.18 4.41 1niyA14 ILE 35 HB 0.02 0.00 0.05 -0.04 1.89 1.92 1niyA14 ILE 35 HG12 -0.08 -0.00 -0.10 -0.04 1.49 1.26 1niyA14 ILE 35 HG13 0.17 0.09 -0.61 -0.04 1.21 0.82 1niyA14 ILE 35 HG23 -0.01 0.00 0.02 -0.04 0.93 0.90 1niyA14 ILE 35 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.72