============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 0.028 -0.530 -1.346 -99.200 -91.000 TRP 6 1.040 4.832 -8.431 -6.519 -99.200 -91.000 TRP6 6 1.020 2.786 -7.299 -6.630 -99.200 -91.000 TYR 18 0.840 2.699 -3.836 3.883 -99.200 -91.000 HIS 27 0.900 9.130 -1.693 5.983 -99.200 -91.000 TYR 32 0.840 2.477 1.363 -5.898 -99.200 -91.000 PHE 34 1.000 -6.676 -0.898 -2.141 -99.200 -91.000 TYR 36 0.840 -13.402 -0.506 -2.193 -99.200 -91.000 TYR 44 0.840 -2.411 8.506 6.270 -99.200 -91.000 HIS 54 0.900 2.220 11.362 -1.995 -99.200 -91.000 PHE 57 1.000 -3.361 3.270 -4.020 -99.200 -91.000 PHE 67 1.000 5.653 2.247 -2.371 -99.200 -91.000 TRP 69 1.040 2.497 6.794 -0.745 -99.200 -91.000 TRP6 69 1.020 2.021 5.306 -2.501 -99.200 -91.000 PHE 73 1.000 -6.981 3.657 8.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c01A7 SER 1 HA -0.24 0.17 0.19 -0.75 4.49 3.86 1c01A7 SER 1 HB2 -0.12 -0.01 0.05 -0.04 3.95 3.84 1c01A7 SER 1 HB3 -0.08 0.10 0.05 -0.04 3.93 3.95 1c01A7 ALA 2 H -0.49 0.20 0.11 -0.55 8.40 7.67 1c01A7 ALA 2 HA 0.07 0.16 0.54 -0.75 4.34 4.35 1c01A7 ALA 2 HB3 -0.06 0.00 -0.16 -0.04 1.41 1.15 1c01A7 PHE 3 H 0.34 0.58 0.04 -0.55 8.34 8.75 1c01A7 PHE 3 HA 0.29 0.18 0.94 -0.75 4.62 5.28 1c01A7 PHE 3 HB2 0.38 -0.06 0.08 -0.04 3.15 3.51 1c01A7 PHE 3 HB3 0.26 0.04 0.24 -0.04 3.06 3.55 1c01A7 PHE 3 HD2 0.20 -0.08 -0.06 -0.04 7.28 7.29 1c01A7 PHE 3 HE2 0.03 -0.04 -0.18 -0.04 7.38 7.15 1c01A7 PHE 3 HZ -0.60 -0.03 -0.16 -0.04 7.32 6.49 1c01A7 THR 4 H -0.15 0.31 0.08 -0.55 8.28 7.97 1c01A7 THR 4 HA -0.31 0.19 0.83 -0.75 4.39 4.35 1c01A7 THR 4 HB -0.26 -0.07 0.01 -0.04 4.32 3.96 1c01A7 THR 4 HG23 -0.95 -0.00 -0.09 -0.04 1.22 0.14 1c01A7 VAL 5 H -0.58 0.39 0.36 -0.55 8.24 7.87 1c01A7 VAL 5 HA 0.04 0.19 0.87 -0.75 4.13 4.48 1c01A7 VAL 5 HB 0.27 0.27 0.08 -0.04 2.12 2.70 1c01A7 VAL 5 HG13 -0.12 -0.01 -0.31 -0.04 0.97 0.49 1c01A7 VAL 5 HG23 0.20 -0.04 0.01 -0.04 0.95 1.08 1c01A7 TRP 6 H 0.62 0.63 0.19 -0.55 7.97 8.85 1c01A7 TRP 6 HA 0.06 0.26 1.02 -0.75 4.62 5.20 1c01A7 TRP 6 HB2 0.04 0.09 0.06 -0.04 3.23 3.39 1c01A7 TRP 6 HB3 0.04 -0.07 -0.01 -0.04 3.23 3.15 1c01A7 TRP 6 HD1 0.01 0.22 -0.36 -0.04 7.22 7.05 1c01A7 TRP 6 HE1 -0.01 0.03 -0.15 -0.04 10.20 10.02 1c01A7 TRP 6 HE3 0.01 0.12 -0.46 -0.04 7.59 7.22 1c01A7 TRP 6 HZ2 -0.03 0.02 -0.10 -0.04 7.44 7.29 1c01A7 TRP 6 HZ3 -0.07 -0.03 -0.20 -0.04 7.13 6.78 1c01A7 TRP 6 HH2 -0.06 -0.01 -0.10 -0.04 7.19 6.99 1c01A7 SER 7 H 0.20 0.30 0.07 -0.55 8.46 8.48 1c01A7 SER 7 HA 0.15 -0.06 0.38 -0.75 4.49 4.21 1c01A7 SER 7 HB2 0.09 0.04 0.03 -0.04 3.95 4.06 1c01A7 SER 7 HB3 0.10 -0.02 0.07 -0.04 3.93 4.04 1c01A7 GLY 8 H 0.18 0.05 -0.21 -0.55 8.43 7.90 1c01A7 GLY 8 HA2 0.11 0.23 0.07 -0.51 4.01 3.92 1c01A7 GLY 8 HA3 0.08 0.15 0.49 -0.51 4.01 4.22 1c01A7 PRO 9 HA 0.04 0.12 0.34 -0.51 4.44 4.43 1c01A7 PRO 9 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 1c01A7 PRO 9 HB3 0.01 0.04 0.07 -0.04 2.02 2.11 1c01A7 PRO 9 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 1c01A7 PRO 9 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1c01A7 PRO 9 HD2 -0.01 0.01 0.04 -0.04 3.68 3.68 1c01A7 PRO 9 HD3 0.02 0.20 0.46 -0.04 3.65 4.28 1c01A7 GLY 10 H -0.03 0.09 -0.07 -0.55 8.43 7.87 1c01A7 GLY 10 HA2 -0.01 0.47 0.54 -0.51 4.01 4.50 1c01A7 GLY 10 HA3 -0.09 -0.02 0.34 -0.51 4.01 3.72 1c01A7 CYS 11 H -0.31 0.21 0.00 -0.55 8.50 7.85 1c01A7 CYS 11 HA -1.16 0.13 0.56 -0.75 4.58 3.36 1c01A7 CYS 11 HB2 -0.75 0.02 0.12 -0.04 2.97 2.32 1c01A7 CYS 11 HB3 -2.22 0.02 0.07 -0.04 2.97 0.80 1c01A7 ASN 12 H -0.19 0.30 -0.87 -0.55 8.53 7.23 1c01A7 ASN 12 HA -0.16 0.19 0.68 -0.75 4.76 4.72 1c01A7 ASN 12 HB2 -0.07 -0.04 0.05 -0.04 2.88 2.77 1c01A7 ASN 12 HB3 -0.07 0.04 0.09 -0.04 2.79 2.81 1c01A7 ASN 12 HD21 -0.15 -0.01 -0.10 -0.04 7.03 6.73 1c01A7 ASN 12 HD22 -0.11 0.02 -0.03 -0.04 7.74 7.58 1c01A7 ASN 13 H 0.11 0.26 -0.10 -0.55 8.53 8.24 1c01A7 ASN 13 HA 0.09 0.07 0.34 -0.75 4.76 4.51 1c01A7 ASN 13 HB2 0.11 -0.20 0.26 -0.04 2.88 3.02 1c01A7 ASN 13 HB3 0.08 0.38 0.12 -0.04 2.79 3.33 1c01A7 ASN 13 HD21 0.05 -0.18 -0.90 -0.04 7.03 5.96 1c01A7 ASN 13 HD22 0.24 0.27 -0.30 -0.04 7.74 7.91 1c01A7 ARG 14 H 0.13 0.10 0.18 -0.55 8.46 8.31 1c01A7 ARG 14 HA 0.10 0.12 0.52 -0.75 4.34 4.32 1c01A7 ARG 14 HB2 0.03 0.05 0.17 -0.04 1.90 2.12 1c01A7 ARG 14 HB3 0.06 0.03 0.15 -0.04 1.80 2.00 1c01A7 ARG 14 HG2 0.10 -0.07 0.16 -0.04 1.67 1.81 1c01A7 ARG 14 HG3 0.07 -0.03 -0.14 -0.04 1.67 1.53 1c01A7 ARG 14 HD2 0.06 0.01 0.01 -0.04 3.22 3.25 1c01A7 ARG 14 HD3 0.03 0.05 0.02 -0.04 3.22 3.28 1c01A7 ALA 15 H -0.04 0.17 0.23 -0.55 8.40 8.22 1c01A7 ALA 15 HA -0.32 0.27 0.92 -0.75 4.34 4.46 1c01A7 ALA 15 HB3 -0.72 -0.01 -0.08 -0.04 1.41 0.57 1c01A7 GLU 16 H -0.43 0.50 0.37 -0.55 8.60 8.49 1c01A7 GLU 16 HA -0.22 0.06 0.69 -0.75 4.29 4.07 1c01A7 GLU 16 HB2 -0.06 0.03 -0.09 -0.04 2.09 1.92 1c01A7 GLU 16 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 1c01A7 GLU 16 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.26 1c01A7 GLU 16 HG3 -0.83 0.11 -0.18 -0.04 2.34 1.40 1c01A7 ARG 17 H -0.33 0.15 0.18 -0.55 8.46 7.91 1c01A7 ARG 17 HA -0.25 0.22 0.83 -0.75 4.34 4.39 1c01A7 ARG 17 HB2 -0.19 0.00 -0.07 -0.04 1.90 1.60 1c01A7 ARG 17 HB3 -0.18 -0.00 0.03 -0.04 1.80 1.61 1c01A7 ARG 17 HG2 -0.06 -0.11 -0.20 -0.04 1.67 1.26 1c01A7 ARG 17 HG3 -0.09 0.02 -0.22 -0.04 1.67 1.34 1c01A7 ARG 17 HD2 -0.08 -0.01 -0.08 -0.04 3.22 3.02 1c01A7 ARG 17 HD3 -0.06 0.06 -0.11 -0.04 3.22 3.07 1c01A7 TYR 18 H 0.04 0.26 -0.10 -0.55 8.29 7.94 1c01A7 TYR 18 HA 0.07 0.06 0.73 -0.75 4.56 4.67 1c01A7 TYR 18 HB2 0.32 0.13 0.21 -0.04 3.06 3.68 1c01A7 TYR 18 HB3 0.17 0.04 0.13 -0.04 2.98 3.28 1c01A7 TYR 18 HD2 0.16 0.06 -0.09 -0.04 7.15 7.24 1c01A7 TYR 18 HE2 0.14 -0.05 -0.09 -0.04 6.85 6.82 1c01A7 SER 19 H 0.04 0.10 -0.01 -0.55 8.46 8.05 1c01A7 SER 19 HA 0.07 0.21 0.84 -0.75 4.49 4.86 1c01A7 SER 19 HB2 -0.01 0.16 0.09 -0.04 3.95 4.15 1c01A7 SER 19 HB3 -0.01 -0.11 0.02 -0.04 3.93 3.79 1c01A7 LYS 20 H 0.06 -0.09 0.05 -0.55 8.42 7.88 1c01A7 LYS 20 HA 0.02 0.02 0.43 -0.75 4.32 4.04 1c01A7 LYS 20 HB2 0.08 -0.02 0.04 -0.04 1.87 1.93 1c01A7 LYS 20 HB3 0.04 0.07 -0.05 -0.04 1.79 1.82 1c01A7 LYS 20 HG2 0.01 0.03 0.02 -0.04 1.46 1.49 1c01A7 LYS 20 HG3 0.02 -0.10 0.06 -0.04 1.46 1.40 1c01A7 LYS 20 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 1c01A7 LYS 20 HD3 0.03 0.03 -0.00 -0.04 1.68 1.69 1c01A7 LYS 20 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1c01A7 LYS 20 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1c01A7 CYS 21 H 0.00 0.04 0.15 -0.55 8.50 8.15 1c01A7 CYS 21 HA -0.08 0.21 0.36 -0.75 4.58 4.31 1c01A7 CYS 21 HB2 -0.02 0.00 0.09 -0.04 2.97 3.00 1c01A7 CYS 21 HB3 0.01 -0.09 0.16 -0.04 2.97 3.01 1c01A7 GLY 22 H -0.09 0.19 0.47 -0.55 8.43 8.46 1c01A7 GLY 22 HA2 0.34 -0.01 0.34 -0.51 4.01 4.17 1c01A7 GLY 22 HA3 0.13 0.14 0.59 -0.51 4.01 4.36 1c01A7 CYS 23 H 0.18 0.17 0.05 -0.55 8.50 8.36 1c01A7 CYS 23 HA 0.15 0.14 0.05 -0.75 4.58 4.16 1c01A7 CYS 23 HB2 -0.01 0.05 0.11 -0.04 2.97 3.07 1c01A7 CYS 23 HB3 -0.04 -0.18 -0.06 -0.04 2.97 2.65 1c01A7 SER 24 H 0.08 0.78 0.24 -0.55 8.46 9.02 1c01A7 SER 24 HA 0.09 0.03 0.54 -0.75 4.49 4.39 1c01A7 SER 24 HB2 0.32 0.03 0.00 -0.04 3.95 4.26 1c01A7 SER 24 HB3 0.18 0.03 0.01 -0.04 3.93 4.10 1c01A7 ALA 25 H 0.07 0.11 0.19 -0.55 8.40 8.22 1c01A7 ALA 25 HA -0.10 0.12 0.76 -0.75 4.34 4.36 1c01A7 ALA 25 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 1c01A7 ILE 26 H -0.19 0.43 0.24 -0.55 8.25 8.18 1c01A7 ILE 26 HA -0.29 0.04 0.58 -0.75 4.18 3.75 1c01A7 ILE 26 HB 0.30 0.13 -0.15 -0.04 1.89 2.13 1c01A7 ILE 26 HG12 0.14 -0.00 -0.16 -0.04 1.49 1.42 1c01A7 ILE 26 HG13 -0.49 0.02 -0.19 -0.04 1.21 0.51 1c01A7 ILE 26 HG23 0.45 -0.03 -0.11 -0.04 0.93 1.20 1c01A7 ILE 26 HD13 0.08 0.01 -0.49 -0.04 0.88 0.43 1c01A7 HIS 27 H 0.31 -0.05 0.10 -0.55 8.41 8.22 1c01A7 HIS 27 HA 0.08 0.21 0.72 -0.75 4.63 4.89 1c01A7 HIS 27 HB2 0.14 -0.04 -0.02 -0.04 3.26 3.30 1c01A7 HIS 27 HB3 0.08 -0.01 -0.01 -0.04 3.20 3.21 1c01A7 HIS 27 HD2 0.23 0.02 -0.14 -0.04 6.97 7.04 1c01A7 HIS 27 HE1 0.05 -0.06 -0.07 -0.04 7.75 7.63 1c01A7 GLN 28 H 0.32 -0.08 0.05 -0.55 8.47 8.21 1c01A7 GLN 28 HA 0.16 0.07 0.53 -0.75 4.36 4.37 1c01A7 GLN 28 HB2 0.25 0.00 -0.08 -0.04 2.15 2.28 1c01A7 GLN 28 HB3 0.21 0.09 -0.71 -0.04 2.02 1.57 1c01A7 GLN 28 HG2 0.08 0.02 -0.24 -0.04 2.40 2.22 1c01A7 GLN 28 HG3 0.13 0.02 -0.13 -0.04 2.39 2.36 1c01A7 GLN 28 HE21 0.11 0.04 -0.12 -0.04 6.97 6.97 1c01A7 GLN 28 HE22 0.19 0.04 -0.06 -0.04 7.69 7.82 1c01A7 LYS 29 H 0.07 0.23 0.20 -0.55 8.42 8.37 1c01A7 LYS 29 HA -0.21 0.07 0.44 -0.75 4.32 3.87 1c01A7 LYS 29 HB2 -0.07 0.01 0.13 -0.04 1.87 1.89 1c01A7 LYS 29 HB3 -0.25 -0.03 0.21 -0.04 1.79 1.68 1c01A7 LYS 29 HG2 -0.13 0.18 -0.13 -0.04 1.46 1.33 1c01A7 LYS 29 HG3 -0.22 -0.03 -0.00 -0.04 1.46 1.17 1c01A7 LYS 29 HD2 -1.03 0.14 -0.16 -0.04 1.69 0.60 1c01A7 LYS 29 HD3 -1.18 -0.00 -0.40 -0.04 1.68 0.05 1c01A7 LYS 29 HE2 -0.47 -0.07 -0.29 -0.04 2.99 2.11 1c01A7 LYS 29 HE3 -0.21 0.06 -0.28 -0.04 2.99 2.51 1c01A7 GLY 30 H 0.25 0.04 -0.53 -0.55 8.43 7.64 1c01A7 GLY 30 HA2 0.13 0.01 0.43 -0.51 4.01 4.07 1c01A7 GLY 30 HA3 0.21 -0.18 -0.41 -0.51 4.01 3.11 1c01A7 GLY 31 H 0.37 0.21 -0.02 -0.55 8.43 8.44 1c01A7 GLY 31 HA2 0.15 0.32 0.35 -0.51 4.01 4.33 1c01A7 GLY 31 HA3 0.12 -0.20 -0.05 -0.51 4.01 3.37 1c01A7 TYR 32 H -0.20 0.09 -0.23 -0.55 8.29 7.40 1c01A7 TYR 32 HA 0.26 -0.05 0.64 -0.75 4.56 4.65 1c01A7 TYR 32 HB2 -0.60 0.15 0.03 -0.04 3.06 2.60 1c01A7 TYR 32 HB3 -0.02 0.11 -0.12 -0.04 2.98 2.91 1c01A7 TYR 32 HD2 0.29 0.11 -0.36 -0.04 7.15 7.16 1c01A7 TYR 32 HE2 0.42 0.07 -0.34 -0.04 6.85 6.96 1c01A7 ASP 33 H 0.19 0.26 0.10 -0.55 8.40 8.41 1c01A7 ASP 33 HA 0.10 0.17 1.16 -0.75 4.63 5.30 1c01A7 ASP 33 HB2 0.32 0.02 0.03 -0.04 2.71 3.04 1c01A7 ASP 33 HB3 0.37 -0.07 0.04 -0.04 2.70 3.00 1c01A7 PHE 34 H 0.11 0.20 0.00 -0.55 8.34 8.09 1c01A7 PHE 34 HA 0.11 0.26 0.81 -0.75 4.62 5.05 1c01A7 PHE 34 HB2 -0.02 0.11 -0.07 -0.04 3.15 3.13 1c01A7 PHE 34 HB3 -0.18 -0.21 0.10 -0.04 3.06 2.73 1c01A7 PHE 34 HD2 0.20 0.01 -0.36 -0.04 7.28 7.09 1c01A7 PHE 34 HE2 0.22 -0.13 -0.31 -0.04 7.38 7.13 1c01A7 PHE 34 HZ 0.18 0.11 0.02 -0.04 7.32 7.58 1c01A7 SER 35 H -1.21 0.27 0.16 -0.55 8.46 7.14 1c01A7 SER 35 HA -0.25 0.02 0.85 -0.75 4.49 4.35 1c01A7 SER 35 HB2 -0.28 -0.01 0.05 -0.04 3.95 3.66 1c01A7 SER 35 HB3 -0.17 0.06 0.02 -0.04 3.93 3.79 1c01A7 TYR 36 H -0.08 0.17 0.19 -0.55 8.29 8.03 1c01A7 TYR 36 HA -0.14 0.30 0.84 -0.75 4.56 4.80 1c01A7 TYR 36 HB2 0.20 -0.05 -0.36 -0.04 3.06 2.81 1c01A7 TYR 36 HB3 0.03 -0.13 0.09 -0.04 2.98 2.93 1c01A7 TYR 36 HD2 0.19 0.07 -0.22 -0.04 7.15 7.15 1c01A7 TYR 36 HE2 0.07 0.00 -0.20 -0.04 6.85 6.68 1c01A7 THR 37 H -0.58 0.25 -0.02 -0.55 8.28 7.37 1c01A7 THR 37 HA -0.09 0.08 0.62 -0.75 4.39 4.25 1c01A7 THR 37 HB -0.09 -0.01 0.11 -0.04 4.32 4.28 1c01A7 THR 37 HG23 -0.08 0.00 -0.23 -0.04 1.22 0.88 1c01A7 GLY 38 H -0.48 0.14 -0.02 -0.55 8.43 7.52 1c01A7 GLY 38 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 1c01A7 GLY 38 HA3 -0.11 0.10 0.43 -0.51 4.01 3.92 1c01A7 GLN 39 H -1.58 -0.03 -0.20 -0.55 8.47 6.12 1c01A7 GLN 39 HA -0.10 0.04 0.56 -0.75 4.36 4.11 1c01A7 GLN 39 HB2 -0.20 0.13 -0.45 -0.04 2.15 1.59 1c01A7 GLN 39 HB3 -0.16 -0.00 -0.02 -0.04 2.02 1.80 1c01A7 GLN 39 HG2 -0.09 0.13 -0.28 -0.04 2.40 2.12 1c01A7 GLN 39 HG3 -0.08 -0.05 -0.28 -0.04 2.39 1.94 1c01A7 GLN 39 HE21 -0.08 -0.02 -0.02 -0.04 6.97 6.81 1c01A7 GLN 39 HE22 -0.04 0.01 0.10 -0.04 7.69 7.71 1c01A7 THR 40 H 0.10 0.11 0.10 -0.55 8.28 8.04 1c01A7 THR 40 HA 0.44 0.15 0.72 -0.75 4.39 4.94 1c01A7 THR 40 HB 0.10 -0.00 0.03 -0.04 4.32 4.41 1c01A7 THR 40 HG23 0.03 0.03 -0.04 -0.04 1.22 1.21 1c01A7 ALA 41 H -0.02 0.39 0.32 -0.55 8.40 8.55 1c01A7 ALA 41 HA -0.11 0.30 0.93 -0.75 4.34 4.71 1c01A7 ALA 41 HB3 -0.20 0.00 0.02 -0.04 1.41 1.18 1c01A7 ALA 42 H -0.13 0.60 0.28 -0.55 8.40 8.60 1c01A7 ALA 42 HA -0.44 0.08 0.88 -0.75 4.34 4.11 1c01A7 ALA 42 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1c01A7 LEU 43 H -0.76 0.53 0.28 -0.55 8.37 7.87 1c01A7 LEU 43 HA -0.48 0.24 0.89 -0.75 4.35 4.25 1c01A7 LEU 43 HB2 -1.27 -0.21 0.16 -0.04 1.64 0.28 1c01A7 LEU 43 HB3 -1.47 0.01 0.03 -0.04 1.64 0.16 1c01A7 LEU 43 HG -3.78 0.02 -0.09 -0.04 1.64 -2.24 1c01A7 LEU 43 HD13 -0.81 0.03 -0.10 -0.04 0.93 0.01 1c01A7 LEU 43 HD23 -1.34 -0.03 -0.33 -0.04 0.89 -0.86 1c01A7 TYR 44 H -0.05 0.59 0.28 -0.55 8.29 8.55 1c01A7 TYR 44 HA -0.00 0.15 0.72 -0.75 4.56 4.67 1c01A7 TYR 44 HB2 -0.04 -0.02 -0.05 -0.04 3.06 2.92 1c01A7 TYR 44 HB3 -0.02 0.03 -0.05 -0.04 2.98 2.90 1c01A7 TYR 44 HD2 -0.04 0.01 -0.45 -0.04 7.15 6.62 1c01A7 TYR 44 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.73 1c01A7 ASN 45 H 0.15 0.36 0.09 -0.55 8.53 8.59 1c01A7 ASN 45 HA 0.13 0.04 0.56 -0.75 4.76 4.74 1c01A7 ASN 45 HB2 0.10 0.04 0.05 -0.04 2.88 3.03 1c01A7 ASN 45 HB3 0.04 0.06 0.13 -0.04 2.79 2.98 1c01A7 ASN 45 HD21 -0.17 0.00 -0.10 -0.04 7.03 6.72 1c01A7 ASN 45 HD22 0.26 -0.09 -0.08 -0.04 7.74 7.78 1c01A7 GLN 46 H 0.15 0.02 -0.70 -0.55 8.47 7.39 1c01A7 GLN 46 HA 0.04 0.19 0.81 -0.75 4.36 4.64 1c01A7 GLN 46 HB2 0.05 -0.11 -0.43 -0.04 2.15 1.62 1c01A7 GLN 46 HB3 0.02 0.13 -0.20 -0.04 2.02 1.94 1c01A7 GLN 46 HG2 0.04 0.15 -0.32 -0.04 2.40 2.23 1c01A7 GLN 46 HG3 0.07 -0.16 -0.36 -0.04 2.39 1.91 1c01A7 GLN 46 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.91 1c01A7 GLN 46 HE22 0.03 0.03 0.03 -0.04 7.69 7.74 1c01A7 ALA 47 H 0.02 0.20 0.05 -0.55 8.40 8.12 1c01A7 ALA 47 HA 0.01 -0.01 0.21 -0.75 4.34 3.80 1c01A7 ALA 47 HB3 0.01 0.04 0.04 -0.04 1.41 1.47 1c01A7 GLY 48 H -0.00 0.15 0.06 -0.55 8.43 8.09 1c01A7 GLY 48 HA2 -0.03 0.17 0.37 -0.51 4.01 4.00 1c01A7 GLY 48 HA3 -0.04 0.07 0.38 -0.51 4.01 3.91 1c01A7 CYS 49 H -0.11 0.07 -0.16 -0.55 8.50 7.75 1c01A7 CYS 49 HA -0.63 -0.01 0.20 -0.75 4.58 3.39 1c01A7 CYS 49 HB2 -0.42 0.17 -0.11 -0.04 2.97 2.57 1c01A7 CYS 49 HB3 -0.89 0.03 0.17 -0.04 2.97 2.24 1c01A7 SER 50 H -0.08 0.31 -0.77 -0.55 8.46 7.38 1c01A7 SER 50 HA -0.08 0.14 0.50 -0.75 4.49 4.29 1c01A7 SER 50 HB2 -0.03 -0.07 0.13 -0.04 3.95 3.94 1c01A7 SER 50 HB3 -0.04 0.11 0.00 -0.04 3.93 3.96 1c01A7 GLY 51 H -0.05 0.28 -1.12 -0.55 8.43 6.99 1c01A7 GLY 51 HA2 0.03 0.11 0.43 -0.51 4.01 4.06 1c01A7 GLY 51 HA3 0.07 -0.04 0.21 -0.51 4.01 3.74 1c01A7 VAL 52 H 0.08 0.10 0.12 -0.55 8.24 7.99 1c01A7 VAL 52 HA 0.15 0.12 0.61 -0.75 4.13 4.26 1c01A7 VAL 52 HB 0.02 0.04 0.11 -0.04 2.12 2.26 1c01A7 VAL 52 HG13 0.03 0.00 0.02 -0.04 0.97 0.98 1c01A7 VAL 52 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1c01A7 ALA 53 H -0.01 0.08 0.18 -0.55 8.40 8.09 1c01A7 ALA 53 HA -0.85 0.19 0.67 -0.75 4.34 3.59 1c01A7 ALA 53 HB3 -0.54 -0.00 0.14 -0.04 1.41 0.97 1c01A7 HIS 54 H -0.37 0.20 0.16 -0.55 8.41 7.85 1c01A7 HIS 54 HA -0.06 0.22 0.82 -0.75 4.63 4.86 1c01A7 HIS 54 HB2 0.11 -0.01 -0.09 -0.04 3.26 3.23 1c01A7 HIS 54 HB3 0.18 -0.09 -0.07 -0.04 3.20 3.18 1c01A7 HIS 54 HD2 0.08 0.02 0.00 -0.04 6.97 7.02 1c01A7 HIS 54 HE1 0.20 0.01 -0.05 -0.04 7.75 7.86 1c01A7 THR 55 H -0.49 -0.02 0.25 -0.55 8.28 7.47 1c01A7 THR 55 HA -0.33 0.23 0.72 -0.75 4.39 4.26 1c01A7 THR 55 HB -1.44 -0.08 -0.03 -0.04 4.32 2.73 1c01A7 THR 55 HG23 -0.63 0.05 0.02 -0.04 1.22 0.61 1c01A7 ARG 56 H -0.59 0.29 0.19 -0.55 8.46 7.79 1c01A7 ARG 56 HA -0.57 0.15 0.85 -0.75 4.34 4.02 1c01A7 ARG 56 HB2 -0.27 -0.03 -0.15 -0.04 1.90 1.42 1c01A7 ARG 56 HB3 -0.21 -0.01 -0.04 -0.04 1.80 1.50 1c01A7 ARG 56 HG2 -0.13 -0.02 -0.02 -0.04 1.67 1.46 1c01A7 ARG 56 HG3 -0.18 0.10 0.12 -0.04 1.67 1.67 1c01A7 ARG 56 HD2 -0.30 0.02 0.33 -0.04 3.22 3.23 1c01A7 ARG 56 HD3 -0.22 -0.04 -0.04 -0.04 3.22 2.88 1c01A7 PHE 57 H -0.39 0.59 0.12 -0.55 8.34 8.11 1c01A7 PHE 57 HA -0.22 0.14 0.78 -0.75 4.62 4.56 1c01A7 PHE 57 HB2 -1.29 -0.01 0.05 -0.04 3.15 1.86 1c01A7 PHE 57 HB3 -1.05 0.01 -0.05 -0.04 3.06 1.93 1c01A7 PHE 57 HD2 -0.41 0.04 -0.02 -0.04 7.28 6.85 1c01A7 PHE 57 HE2 -0.28 0.02 -0.09 -0.04 7.38 6.99 1c01A7 PHE 57 HZ 0.18 0.02 -0.09 -0.04 7.32 7.38 1c01A7 GLY 58 H 0.03 0.25 0.02 -0.55 8.43 8.19 1c01A7 GLY 58 HA2 0.28 0.15 0.79 -0.51 4.01 4.72 1c01A7 GLY 58 HA3 -0.05 0.03 0.33 -0.51 4.01 3.81 1c01A7 SER 59 H 0.34 0.15 -0.37 -0.55 8.46 8.04 1c01A7 SER 59 HA -0.06 0.00 0.38 -0.75 4.49 4.06 1c01A7 SER 59 HB2 -0.16 0.16 -0.05 -0.04 3.95 3.86 1c01A7 SER 59 HB3 0.01 -0.03 -0.11 -0.04 3.93 3.75 1c01A7 SER 60 H 0.15 0.10 0.04 -0.55 8.46 8.21 1c01A7 SER 60 HA 0.02 -0.01 -0.11 -0.75 4.49 3.63 1c01A7 SER 60 HB2 0.04 0.00 0.18 -0.04 3.95 4.13 1c01A7 SER 60 HB3 0.00 0.13 0.18 -0.04 3.93 4.19 1c01A7 ALA 61 H 0.25 0.05 0.03 -0.55 8.40 8.18 1c01A7 ALA 61 HA 0.03 0.15 0.91 -0.75 4.34 4.68 1c01A7 ALA 61 HB3 -0.17 0.02 0.11 -0.04 1.41 1.33 1c01A7 ARG 62 H 0.01 0.24 0.03 -0.55 8.46 8.19 1c01A7 ARG 62 HA 0.04 -0.01 0.68 -0.75 4.34 4.30 1c01A7 ARG 62 HB2 -0.02 0.03 0.15 -0.04 1.90 2.01 1c01A7 ARG 62 HB3 0.02 0.00 0.10 -0.04 1.80 1.88 1c01A7 ARG 62 HG2 0.00 0.02 0.11 -0.04 1.67 1.76 1c01A7 ARG 62 HG3 -0.02 0.01 0.13 -0.04 1.67 1.75 1c01A7 ARG 62 HD2 -0.03 0.00 0.05 -0.04 3.22 3.20 1c01A7 ARG 62 HD3 -0.01 0.00 0.04 -0.04 3.22 3.22 1c01A7 ALA 63 H -0.05 0.52 0.24 -0.55 8.40 8.56 1c01A7 ALA 63 HA -0.12 0.07 0.61 -0.75 4.34 4.15 1c01A7 ALA 63 HB3 -0.31 0.03 0.12 -0.04 1.41 1.21 1c01A7 CYS 64 H -0.20 0.17 0.13 -0.55 8.50 8.04 1c01A7 CYS 64 HA -0.14 -0.12 0.68 -0.75 4.58 4.25 1c01A7 CYS 64 HB2 -0.14 0.07 0.08 -0.04 2.97 2.93 1c01A7 CYS 64 HB3 -0.18 -0.32 0.21 -0.04 2.97 2.65 1c01A7 ASN 65 H -0.38 0.01 0.11 -0.55 8.53 7.73 1c01A7 ASN 65 HA 0.03 0.15 0.80 -0.75 4.76 4.99 1c01A7 ASN 65 HB2 0.04 -0.05 0.09 -0.04 2.88 2.92 1c01A7 ASN 65 HB3 0.13 0.13 0.16 -0.04 2.79 3.17 1c01A7 ASN 65 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1c01A7 ASN 65 HD22 0.04 0.08 0.06 -0.04 7.74 7.88 1c01A7 PRO 66 HA 0.26 0.40 0.68 -0.51 4.44 5.28 1c01A7 PRO 66 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.25 1c01A7 PRO 66 HB3 0.03 0.18 0.26 -0.04 2.02 2.45 1c01A7 PRO 66 HG2 0.04 -0.06 0.09 -0.04 2.03 2.06 1c01A7 PRO 66 HG3 0.04 0.02 0.14 -0.04 2.03 2.19 1c01A7 PRO 66 HD2 0.09 -0.03 0.27 -0.04 3.68 3.97 1c01A7 PRO 66 HD3 0.07 0.15 0.25 -0.04 3.65 4.08 1c01A7 PHE 67 H -0.29 0.31 0.15 -0.55 8.34 7.96 1c01A7 PHE 67 HA -0.40 0.08 0.38 -0.75 4.62 3.93 1c01A7 PHE 67 HB2 -2.21 -0.20 0.06 -0.04 3.15 0.76 1c01A7 PHE 67 HB3 -0.52 0.16 -0.30 -0.04 3.06 2.36 1c01A7 PHE 67 HD2 -0.38 -0.13 -0.22 -0.04 7.28 6.51 1c01A7 PHE 67 HE2 0.19 0.18 -0.14 -0.04 7.38 7.57 1c01A7 PHE 67 HZ 0.17 -0.03 -0.30 -0.04 7.32 7.12 1c01A7 GLY 68 H -1.13 0.06 -0.00 -0.55 8.43 6.82 1c01A7 GLY 68 HA2 -0.54 0.19 0.43 -0.51 4.01 3.59 1c01A7 GLY 68 HA3 -0.42 0.03 0.31 -0.51 4.01 3.42 1c01A7 TRP 69 H 0.12 0.13 -0.03 -0.55 7.97 7.65 1c01A7 TRP 69 HA -0.04 0.05 0.57 -0.75 4.62 4.44 1c01A7 TRP 69 HB2 0.04 0.06 -0.05 -0.04 3.23 3.24 1c01A7 TRP 69 HB3 -0.07 -0.01 -0.03 -0.04 3.23 3.07 1c01A7 TRP 69 HD1 -0.15 0.02 -0.23 -0.04 7.22 6.82 1c01A7 TRP 69 HE1 0.15 0.07 -0.20 -0.04 10.20 10.18 1c01A7 TRP 69 HE3 -0.54 0.07 -0.11 -0.04 7.59 6.97 1c01A7 TRP 69 HZ2 0.10 0.05 -0.08 -0.04 7.44 7.47 1c01A7 TRP 69 HZ3 -1.25 0.10 -0.14 -0.04 7.13 5.80 1c01A7 TRP 69 HH2 0.12 0.06 -0.09 -0.04 7.19 7.25 1c01A7 LYS 70 H 0.14 0.19 0.20 -0.55 8.42 8.40 1c01A7 LYS 70 HA -0.01 0.16 0.42 -0.75 4.32 4.14 1c01A7 LYS 70 HB2 0.04 0.25 -0.26 -0.04 1.87 1.86 1c01A7 LYS 70 HB3 0.04 -0.12 -0.47 -0.04 1.79 1.20 1c01A7 LYS 70 HG2 -0.00 0.09 0.02 -0.04 1.46 1.52 1c01A7 LYS 70 HG3 0.01 -0.18 0.03 -0.04 1.46 1.28 1c01A7 LYS 70 HD2 -0.00 -0.15 -0.13 -0.04 1.69 1.36 1c01A7 LYS 70 HD3 -0.06 0.13 0.08 -0.04 1.68 1.79 1c01A7 LYS 70 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 1c01A7 LYS 70 HE3 0.05 -0.01 0.00 -0.04 2.99 3.00 1c01A7 SER 71 H 0.11 0.47 0.03 -0.55 8.46 8.52 1c01A7 SER 71 HA -0.06 0.26 0.76 -0.75 4.49 4.71 1c01A7 SER 71 HB2 0.02 0.02 -0.44 -0.04 3.95 3.51 1c01A7 SER 71 HB3 0.00 -0.08 -0.28 -0.04 3.93 3.53 1c01A7 ILE 72 H -0.04 0.63 0.10 -0.55 8.25 8.39 1c01A7 ILE 72 HA -0.05 0.13 0.93 -0.75 4.18 4.43 1c01A7 ILE 72 HB -0.39 -0.04 -0.15 -0.04 1.89 1.27 1c01A7 ILE 72 HG12 -0.12 0.04 -0.33 -0.04 1.49 1.04 1c01A7 ILE 72 HG13 -0.33 0.04 -0.20 -0.04 1.21 0.68 1c01A7 ILE 72 HG23 -0.10 0.06 0.06 -0.04 0.93 0.91 1c01A7 ILE 72 HD13 -0.76 -0.01 -0.12 -0.04 0.88 -0.05 1c01A7 PHE 73 H 0.24 0.57 0.26 -0.55 8.34 8.86 1c01A7 PHE 73 HA 0.00 0.09 0.23 -0.75 4.62 4.19 1c01A7 PHE 73 HB2 -0.04 -0.05 -0.03 -0.04 3.15 3.00 1c01A7 PHE 73 HB3 0.18 0.01 0.13 -0.04 3.06 3.33 1c01A7 PHE 73 HD2 0.02 -0.11 -0.17 -0.04 7.28 6.98 1c01A7 PHE 73 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.21 1c01A7 PHE 73 HZ 0.00 -0.02 -0.10 -0.04 7.32 7.16 1c01A7 ILE 74 H -0.24 0.25 0.26 -0.55 8.25 7.97 1c01A7 ILE 74 HA -0.22 0.11 0.92 -0.75 4.18 4.23 1c01A7 ILE 74 HB -0.07 0.02 0.06 -0.04 1.89 1.85 1c01A7 ILE 74 HG12 0.03 0.08 -0.09 -0.04 1.49 1.47 1c01A7 ILE 74 HG13 0.12 0.09 -0.18 -0.04 1.21 1.20 1c01A7 ILE 74 HG23 -0.00 0.09 -0.13 -0.04 0.93 0.85 1c01A7 ILE 74 HD13 0.16 -0.04 -0.11 -0.04 0.88 0.85 1c01A7 GLN 75 H -0.25 0.44 0.20 -0.55 8.47 8.31 1c01A7 GLN 75 HA -0.36 0.05 0.55 -0.75 4.36 3.85 1c01A7 GLN 75 HB2 -0.08 0.00 0.10 -0.04 2.15 2.13 1c01A7 GLN 75 HB3 -0.05 -0.04 0.16 -0.04 2.02 2.06 1c01A7 GLN 75 HG2 -0.06 -0.03 -0.09 -0.04 2.40 2.18 1c01A7 GLN 75 HG3 -0.23 0.14 -0.09 -0.04 2.39 2.17 1c01A7 GLN 75 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.95 1c01A7 GLN 75 HE22 0.21 0.00 -0.08 -0.04 7.69 7.78 1c01A7 CYS 76 H -0.04 0.17 0.08 -0.55 8.50 8.16 1c01A7 CYS 76 HA -0.05 0.17 0.29 -0.75 4.58 4.24 1c01A7 CYS 76 HB2 -0.02 0.00 0.09 -0.04 2.97 3.00 1c01A7 CYS 76 HB3 -0.04 0.24 -0.05 -0.04 2.97 3.08