============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 18.548 -4.612 -6.402 -99.200 -91.000 HIS 5 0.900 10.275 6.434 -6.836 -99.200 -91.000 HIS 10 0.900 5.313 -0.639 -14.094 -99.200 -91.000 TYR 16 0.840 -5.847 -4.739 -11.304 -99.200 -91.000 PHE 24 1.000 -8.736 -3.541 -7.272 -99.200 -91.000 PHE 25 1.000 -9.366 -0.775 1.321 -99.200 -91.000 TYR 26 0.840 -5.675 2.459 -6.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5B1 PHE 1 HA 0.00 -0.03 0.14 -0.75 4.62 3.97 2rn5B1 PHE 1 HB2 -0.01 -0.02 0.09 -0.04 3.15 3.17 2rn5B1 PHE 1 HB3 -0.00 -0.12 0.16 -0.04 3.06 3.05 2rn5B1 PHE 1 HD2 -0.00 0.01 0.04 -0.04 7.28 7.28 2rn5B1 PHE 1 HE2 0.00 -0.00 0.02 -0.04 7.38 7.35 2rn5B1 PHE 1 HZ 0.00 -0.00 0.01 -0.04 7.32 7.29 2rn5B1 VAL 2 H 0.19 0.06 0.09 -0.55 8.24 8.03 2rn5B1 VAL 2 HA 0.06 0.09 0.46 -0.75 4.13 3.99 2rn5B1 VAL 2 HB 0.06 -0.02 0.12 -0.04 2.12 2.24 2rn5B1 VAL 2 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 2rn5B1 VAL 2 HG23 0.03 0.00 0.03 -0.04 0.95 0.97 2rn5B1 ASN 3 H 0.10 0.01 -0.21 -0.55 8.53 7.88 2rn5B1 ASN 3 HA 0.01 0.11 0.73 -0.75 4.76 4.85 2rn5B1 ASN 3 HB2 0.05 -0.02 0.03 -0.04 2.88 2.90 2rn5B1 ASN 3 HB3 -0.01 0.00 -0.04 -0.04 2.79 2.70 2rn5B1 ASN 3 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 2rn5B1 ASN 3 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 2rn5B1 GLN 4 H -0.04 0.24 0.16 -0.55 8.47 8.28 2rn5B1 GLN 4 HA -0.06 0.02 0.38 -0.75 4.36 3.94 2rn5B1 GLN 4 HB2 -0.02 0.08 -0.44 -0.04 2.15 1.72 2rn5B1 GLN 4 HB3 -0.04 0.05 -0.12 -0.04 2.02 1.87 2rn5B1 GLN 4 HG2 -0.03 0.21 0.20 -0.04 2.40 2.74 2rn5B1 GLN 4 HG3 -0.04 0.00 0.01 -0.04 2.39 2.32 2rn5B1 GLN 4 HE21 -0.03 0.02 0.04 -0.04 6.97 6.96 2rn5B1 GLN 4 HE22 -0.00 -0.07 0.05 -0.04 7.69 7.62 2rn5B1 HIS 5 H 0.04 0.17 0.15 -0.55 8.41 8.22 2rn5B1 HIS 5 HA -0.04 0.13 0.79 -0.75 4.63 4.76 2rn5B1 HIS 5 HB2 -0.05 0.00 0.10 -0.04 3.26 3.27 2rn5B1 HIS 5 HB3 -0.04 -0.02 -0.04 -0.04 3.20 3.06 2rn5B1 HIS 5 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 2rn5B1 HIS 5 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2rn5B1 LEU 6 H 0.05 0.27 0.14 -0.55 8.37 8.28 2rn5B1 LEU 6 HA -0.17 0.07 0.57 -0.75 4.35 4.06 2rn5B1 LEU 6 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.56 2rn5B1 LEU 6 HB3 -0.07 -0.08 -0.13 -0.04 1.64 1.31 2rn5B1 LEU 6 HG -0.11 0.07 -0.56 -0.04 1.64 1.01 2rn5B1 LEU 6 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 2rn5B1 LEU 6 HD23 -0.41 0.02 -0.07 -0.04 0.89 0.39 2rn5B1 CYS 7 H -0.05 0.22 0.12 -0.55 8.50 8.24 2rn5B1 CYS 7 HA 0.01 0.18 0.64 -0.75 4.58 4.66 2rn5B1 CYS 7 HB2 -0.02 0.06 -0.30 -0.04 2.97 2.67 2rn5B1 CYS 7 HB3 -0.01 -0.00 -0.04 -0.04 2.97 2.88 2rn5B1 GLY 8 H 0.02 0.22 0.14 -0.55 8.43 8.26 2rn5B1 GLY 8 HA2 -0.00 0.14 0.34 -0.51 4.01 3.97 2rn5B1 GLY 8 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 2rn5B1 SER 9 H -0.03 0.19 0.21 -0.55 8.46 8.28 2rn5B1 SER 9 HA -0.12 0.08 0.43 -0.75 4.49 4.13 2rn5B1 SER 9 HB2 -0.04 0.02 0.15 -0.04 3.95 4.04 2rn5B1 SER 9 HB3 -0.08 0.06 0.09 -0.04 3.93 3.97 2rn5B1 HIS 10 H 0.07 0.23 -0.08 -0.55 8.41 8.08 2rn5B1 HIS 10 HA -0.06 0.08 0.40 -0.75 4.63 4.30 2rn5B1 HIS 10 HB2 -0.03 -0.01 0.13 -0.04 3.26 3.31 2rn5B1 HIS 10 HB3 -0.03 0.01 0.15 -0.04 3.20 3.29 2rn5B1 HIS 10 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.93 2rn5B1 HIS 10 HE1 -0.01 0.05 0.00 -0.04 7.75 7.74 2rn5B1 LEU 11 H 0.03 0.30 -0.54 -0.55 8.37 7.60 2rn5B1 LEU 11 HA -0.00 0.09 0.44 -0.75 4.35 4.12 2rn5B1 LEU 11 HB2 0.01 -0.05 -0.42 -0.04 1.64 1.14 2rn5B1 LEU 11 HB3 0.01 0.09 -0.15 -0.04 1.64 1.56 2rn5B1 LEU 11 HG 0.08 0.00 -0.29 -0.04 1.64 1.39 2rn5B1 LEU 11 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 2rn5B1 LEU 11 HD23 0.11 0.03 -0.06 -0.04 0.89 0.92 2rn5B1 VAL 12 H -0.13 0.53 -0.18 -0.55 8.24 7.91 2rn5B1 VAL 12 HA -0.46 0.02 0.32 -0.75 4.13 3.26 2rn5B1 VAL 12 HB -0.33 0.03 0.13 -0.04 2.12 1.91 2rn5B1 VAL 12 HG13 -0.91 0.00 -0.09 -0.04 0.97 -0.07 2rn5B1 VAL 12 HG23 -0.42 0.02 -0.05 -0.04 0.95 0.45 2rn5B1 GLU 13 H -0.20 0.65 -0.08 -0.55 8.60 8.42 2rn5B1 GLU 13 HA -0.20 0.03 0.46 -0.75 4.29 3.83 2rn5B1 GLU 13 HB2 -0.07 0.06 0.15 -0.04 2.09 2.19 2rn5B1 GLU 13 HB3 -0.06 -0.01 0.01 -0.04 1.99 1.88 2rn5B1 GLU 13 HG2 -0.10 -0.02 0.03 -0.04 2.34 2.21 2rn5B1 GLU 13 HG3 -0.15 0.06 0.07 -0.04 2.34 2.27 2rn5B1 ALA 14 H 0.02 0.52 -0.17 -0.55 8.40 8.23 2rn5B1 ALA 14 HA 0.06 0.02 0.41 -0.75 4.34 4.07 2rn5B1 ALA 14 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 2rn5B1 LEU 15 H -0.02 0.67 -0.11 -0.55 8.37 8.38 2rn5B1 LEU 15 HA 0.09 0.01 0.39 -0.75 4.35 4.09 2rn5B1 LEU 15 HB2 0.04 0.06 0.09 -0.04 1.64 1.79 2rn5B1 LEU 15 HB3 -0.05 0.08 0.14 -0.04 1.64 1.77 2rn5B1 LEU 15 HG 0.23 -0.00 -0.10 -0.04 1.64 1.73 2rn5B1 LEU 15 HD13 0.16 -0.01 0.03 -0.04 0.93 1.07 2rn5B1 LEU 15 HD23 0.14 -0.04 -0.03 -0.04 0.89 0.92 2rn5B1 TYR 16 H 0.07 0.52 -0.17 -0.55 8.29 8.15 2rn5B1 TYR 16 HA 0.07 0.00 0.38 -0.75 4.56 4.26 2rn5B1 TYR 16 HB2 -0.02 0.10 0.18 -0.04 3.06 3.28 2rn5B1 TYR 16 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 2rn5B1 TYR 16 HD2 -0.07 -0.07 -0.06 -0.04 7.15 6.92 2rn5B1 TYR 16 HE2 -0.71 -0.04 -0.04 -0.04 6.85 6.02 2rn5B1 LEU 17 H 0.12 0.58 -0.09 -0.55 8.37 8.43 2rn5B1 LEU 17 HA 0.08 -0.00 0.44 -0.75 4.35 4.12 2rn5B1 LEU 17 HB2 0.06 0.08 0.17 -0.04 1.64 1.91 2rn5B1 LEU 17 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 2rn5B1 LEU 17 HG 0.06 0.05 0.06 -0.04 1.64 1.77 2rn5B1 LEU 17 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 2rn5B1 LEU 17 HD23 0.04 -0.02 0.00 -0.04 0.89 0.88 2rn5B1 VAL 18 H 0.08 0.65 -0.05 -0.55 8.24 8.37 2rn5B1 VAL 18 HA 0.05 0.02 0.49 -0.75 4.13 3.94 2rn5B1 VAL 18 HB 0.08 0.06 0.15 -0.04 2.12 2.37 2rn5B1 VAL 18 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.87 2rn5B1 VAL 18 HG23 0.05 -0.01 0.02 -0.04 0.95 0.96 2rn5B1 CYS 19 H 0.11 0.55 -0.04 -0.55 8.50 8.58 2rn5B1 CYS 19 HA 0.07 0.06 0.43 -0.75 4.58 4.38 2rn5B1 CYS 19 HB2 0.16 0.06 -0.01 -0.04 2.97 3.14 2rn5B1 CYS 19 HB3 0.11 0.01 -0.04 -0.04 2.97 3.01 2rn5B1 GLY 20 H 0.08 0.44 -0.14 -0.55 8.43 8.26 2rn5B1 GLY 20 HA2 0.04 0.10 0.31 -0.51 4.01 3.95 2rn5B1 GLY 20 HA3 0.03 -0.03 0.29 -0.51 4.01 3.79 2rn5B1 GLU 21 H 0.01 0.14 0.19 -0.55 8.60 8.40 2rn5B1 GLU 21 HA -0.01 0.06 0.34 -0.75 4.29 3.92 2rn5B1 GLU 21 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 2rn5B1 GLU 21 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 2rn5B1 GLU 21 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2rn5B1 GLU 21 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.37 2rn5B1 ARG 22 H 0.01 0.22 -0.22 -0.55 8.46 7.92 2rn5B1 ARG 22 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 2rn5B1 ARG 22 HB2 0.03 0.19 0.07 -0.04 1.90 2.15 2rn5B1 ARG 22 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2rn5B1 ARG 22 HG2 0.00 -0.06 0.05 -0.04 1.67 1.62 2rn5B1 ARG 22 HG3 0.01 -0.04 0.09 -0.04 1.67 1.70 2rn5B1 ARG 22 HD2 0.01 -0.06 0.03 -0.04 3.22 3.17 2rn5B1 ARG 22 HD3 0.02 0.09 0.06 -0.04 3.22 3.36 2rn5B1 GLY 23 H 0.01 0.23 -0.42 -0.55 8.43 7.71 2rn5B1 GLY 23 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 2rn5B1 GLY 23 HA3 -0.12 0.13 0.53 -0.51 4.01 4.04 2rn5B1 PHE 24 H -0.27 0.09 0.09 -0.55 8.34 7.70 2rn5B1 PHE 24 HA 0.13 0.12 0.59 -0.75 4.62 4.71 2rn5B1 PHE 24 HB2 0.19 -0.13 0.03 -0.04 3.15 3.20 2rn5B1 PHE 24 HB3 0.16 0.04 -0.06 -0.04 3.06 3.17 2rn5B1 PHE 24 HD2 -0.01 0.00 -0.26 -0.04 7.28 6.97 2rn5B1 PHE 24 HE2 -0.12 0.03 -0.07 -0.04 7.38 7.19 2rn5B1 PHE 24 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 2rn5B1 PHE 25 H 0.43 -0.04 0.16 -0.55 8.34 8.34 2rn5B1 PHE 25 HA 0.08 0.22 0.77 -0.75 4.62 4.93 2rn5B1 PHE 25 HB2 0.05 0.07 -0.03 -0.04 3.15 3.20 2rn5B1 PHE 25 HB3 0.10 -0.07 0.07 -0.04 3.06 3.12 2rn5B1 PHE 25 HD2 0.04 -0.00 -0.02 -0.04 7.28 7.25 2rn5B1 PHE 25 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 2rn5B1 PHE 25 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2rn5B1 TYR 26 H 0.37 -0.09 0.11 -0.55 8.29 8.14 2rn5B1 TYR 26 HA 0.06 -0.04 0.35 -0.75 4.56 4.17 2rn5B1 TYR 26 HB2 0.12 -0.07 -0.09 -0.04 3.06 2.98 2rn5B1 TYR 26 HB3 0.18 0.15 -0.20 -0.04 2.98 3.07 2rn5B1 TYR 26 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.08 2rn5B1 TYR 26 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.64 2rn5B1 THR 27 H -0.17 0.06 0.07 -0.55 8.28 7.69 2rn5B1 THR 27 HA -0.30 0.26 0.83 -0.75 4.39 4.43 2rn5B1 THR 27 HB -0.05 -0.09 0.14 -0.04 4.32 4.28 2rn5B1 THR 27 HG23 -0.05 0.09 -0.03 -0.04 1.22 1.18 2rn5B1 PRO 28 HA -0.22 0.12 0.58 -0.51 4.44 4.40 2rn5B1 PRO 28 HB2 -0.10 -0.14 0.13 -0.04 2.28 2.13 2rn5B1 PRO 28 HB3 -0.25 0.04 0.03 -0.04 2.02 1.80 2rn5B1 PRO 28 HG2 -0.10 -0.26 -0.32 -0.04 2.03 1.31 2rn5B1 PRO 28 HG3 -0.09 0.14 -0.08 -0.04 2.03 1.96 2rn5B1 PRO 28 HD2 -0.20 0.25 0.00 -0.04 3.68 3.70 2rn5B1 PRO 28 HD3 -0.40 0.27 0.01 -0.04 3.65 3.49 2rn5B1 LYS 29 H -0.07 0.09 0.07 -0.55 8.42 7.95 2rn5B1 LYS 29 HA -0.04 0.09 0.45 -0.75 4.32 4.07 2rn5B1 LYS 29 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 2rn5B1 LYS 29 HB3 -0.02 0.04 0.03 -0.04 1.79 1.79 2rn5B1 LYS 29 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.43 2rn5B1 LYS 29 HG3 -0.02 0.00 0.04 -0.04 1.46 1.45 2rn5B1 LYS 29 HD2 -0.02 0.01 0.04 -0.04 1.69 1.69 2rn5B1 LYS 29 HD3 -0.02 0.04 0.04 -0.04 1.68 1.69 2rn5B1 LYS 29 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 2rn5B1 LYS 29 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2rn5B1 THR 30 H -0.06 -0.04 -0.45 -0.55 8.28 7.18 2rn5B1 THR 30 HA -0.02 0.20 0.63 -0.75 4.39 4.45 2rn5B1 THR 30 HB -0.02 -0.09 0.11 -0.04 4.32 4.28 2rn5B1 THR 30 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 2rn5B1 LYS 31 H -0.03 0.07 0.06 -0.55 8.42 7.97 2rn5B1 LYS 31 HA -0.10 0.17 0.57 -0.75 4.32 4.21 2rn5B1 LYS 31 HB2 -0.06 0.18 -0.15 -0.04 1.87 1.80 2rn5B1 LYS 31 HB3 -0.02 -0.12 -0.04 -0.04 1.79 1.57 2rn5B1 LYS 31 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.34 2rn5B1 LYS 31 HG3 -0.03 -0.05 -0.15 -0.04 1.46 1.19 2rn5B1 LYS 31 HD2 -0.23 -0.01 0.05 -0.04 1.69 1.46 2rn5B1 LYS 31 HD3 -0.16 0.04 0.19 -0.04 1.68 1.70 2rn5B1 LYS 31 HE2 -0.26 0.08 0.18 -0.04 2.99 2.94 2rn5B1 LYS 31 HE3 -0.31 -0.08 0.01 -0.04 2.99 2.57 2rn5B1 ARG 32 H -0.01 0.03 0.08 -0.55 8.46 8.01 2rn5B1 ARG 32 HA 0.02 0.19 0.40 -0.75 4.34 4.20 2rn5B1 ARG 32 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 2rn5B1 ARG 32 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 2rn5B1 ARG 32 HG2 -0.00 -0.09 0.09 -0.04 1.67 1.63 2rn5B1 ARG 32 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 2rn5B1 ARG 32 HD2 0.01 0.03 0.03 -0.04 3.22 3.24 2rn5B1 ARG 32 HD3 0.01 0.03 0.03 -0.04 3.22 3.24