============================================================================= 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 0.020 -1.084 -0.871 -99.200 -91.000 TRP 6 1.040 4.675 -8.231 -6.338 -99.200 -91.000 TRP6 6 1.020 2.703 -7.001 -6.609 -99.200 -91.000 TYR 18 0.840 3.002 -4.738 4.054 -99.200 -91.000 HIS 27 0.900 11.502 -2.189 5.609 -99.200 -91.000 TYR 32 0.840 3.058 1.390 -5.315 -99.200 -91.000 PHE 34 1.000 -6.645 -0.809 -1.864 -99.200 -91.000 TYR 36 0.840 -13.579 -0.186 -2.208 -99.200 -91.000 TYR 44 0.840 -2.511 7.584 7.163 -99.200 -91.000 HIS 54 0.900 1.187 12.100 -2.403 -99.200 -91.000 PHE 57 1.000 -3.733 3.345 -4.187 -99.200 -91.000 PHE 67 1.000 4.707 2.767 -0.755 -99.200 -91.000 TRP 69 1.040 2.401 7.869 -0.531 -99.200 -91.000 TRP6 69 1.020 2.418 6.752 -2.591 -99.200 -91.000 PHE 73 1.000 -6.363 4.884 8.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c01A6 SER 1 HA -0.21 -0.18 -0.20 -0.75 4.49 3.15 1c01A6 SER 1 HB2 -0.03 0.17 0.03 -0.04 3.95 4.07 1c01A6 SER 1 HB3 -0.16 -0.39 0.04 -0.04 3.93 3.37 1c01A6 ALA 2 H -0.32 0.17 0.13 -0.55 8.40 7.83 1c01A6 ALA 2 HA 0.07 0.15 0.59 -0.75 4.34 4.41 1c01A6 ALA 2 HB3 -0.03 0.01 -0.17 -0.04 1.41 1.18 1c01A6 PHE 3 H 0.30 0.57 0.20 -0.55 8.34 8.86 1c01A6 PHE 3 HA 0.33 0.08 0.84 -0.75 4.62 5.12 1c01A6 PHE 3 HB2 0.33 -0.03 0.07 -0.04 3.15 3.48 1c01A6 PHE 3 HB3 0.21 0.05 0.15 -0.04 3.06 3.43 1c01A6 PHE 3 HD2 0.31 -0.09 -0.05 -0.04 7.28 7.40 1c01A6 PHE 3 HE2 0.16 -0.05 -0.19 -0.04 7.38 7.25 1c01A6 PHE 3 HZ 0.06 -0.02 -0.16 -0.04 7.32 7.16 1c01A6 THR 4 H -0.51 0.75 0.25 -0.55 8.28 8.22 1c01A6 THR 4 HA -0.43 0.09 0.95 -0.75 4.39 4.25 1c01A6 THR 4 HB -0.27 -0.11 -0.03 -0.04 4.32 3.87 1c01A6 THR 4 HG23 -0.82 0.04 0.01 -0.04 1.22 0.40 1c01A6 VAL 5 H -0.81 0.63 0.32 -0.55 8.24 7.83 1c01A6 VAL 5 HA -0.25 0.25 0.88 -0.75 4.13 4.25 1c01A6 VAL 5 HB -0.04 0.17 0.06 -0.04 2.12 2.27 1c01A6 VAL 5 HG13 -0.21 -0.02 -0.33 -0.04 0.97 0.36 1c01A6 VAL 5 HG23 -0.05 -0.08 -0.24 -0.04 0.95 0.54 1c01A6 TRP 6 H 0.25 0.78 0.26 -0.55 7.97 8.72 1c01A6 TRP 6 HA 0.01 0.19 0.83 -0.75 4.62 4.89 1c01A6 TRP 6 HB2 0.01 0.03 0.16 -0.04 3.23 3.39 1c01A6 TRP 6 HB3 0.01 0.12 -0.01 -0.04 3.23 3.31 1c01A6 TRP 6 HD1 -0.01 0.30 -0.20 -0.04 7.22 7.27 1c01A6 TRP 6 HE1 -0.03 -0.07 -0.11 -0.04 10.20 9.95 1c01A6 TRP 6 HE3 -0.01 0.12 -0.58 -0.04 7.59 7.07 1c01A6 TRP 6 HZ2 -0.04 -0.02 -0.09 -0.04 7.44 7.25 1c01A6 TRP 6 HZ3 -0.06 -0.03 -0.20 -0.04 7.13 6.79 1c01A6 TRP 6 HH2 -0.06 -0.04 -0.09 -0.04 7.19 6.95 1c01A6 SER 7 H 0.14 0.26 0.11 -0.55 8.46 8.42 1c01A6 SER 7 HA 0.10 -0.09 0.38 -0.75 4.49 4.13 1c01A6 SER 7 HB2 0.08 0.05 0.08 -0.04 3.95 4.12 1c01A6 SER 7 HB3 0.08 -0.03 0.15 -0.04 3.93 4.09 1c01A6 GLY 8 H 0.17 0.04 -0.48 -0.55 8.43 7.61 1c01A6 GLY 8 HA2 0.13 0.22 0.19 -0.51 4.01 4.04 1c01A6 GLY 8 HA3 0.10 0.19 0.74 -0.51 4.01 4.53 1c01A6 PRO 9 HA 0.07 0.13 0.36 -0.51 4.44 4.49 1c01A6 PRO 9 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 1c01A6 PRO 9 HB3 0.03 0.06 0.07 -0.04 2.02 2.15 1c01A6 PRO 9 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 1c01A6 PRO 9 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1c01A6 PRO 9 HD2 0.01 -0.07 0.05 -0.04 3.68 3.62 1c01A6 PRO 9 HD3 0.03 0.20 0.58 -0.04 3.65 4.42 1c01A6 GLY 10 H -0.00 0.05 0.03 -0.55 8.43 7.95 1c01A6 GLY 10 HA2 -0.01 0.54 0.66 -0.51 4.01 4.68 1c01A6 GLY 10 HA3 -0.08 -0.06 0.36 -0.51 4.01 3.72 1c01A6 CYS 11 H -0.26 0.14 0.03 -0.55 8.50 7.86 1c01A6 CYS 11 HA -0.70 0.19 0.49 -0.75 4.58 3.80 1c01A6 CYS 11 HB2 -0.64 -0.04 0.10 -0.04 2.97 2.34 1c01A6 CYS 11 HB3 -1.89 0.03 0.09 -0.04 2.97 1.16 1c01A6 ASN 12 H -0.21 0.20 -0.76 -0.55 8.53 7.21 1c01A6 ASN 12 HA -0.28 0.21 0.62 -0.75 4.76 4.56 1c01A6 ASN 12 HB2 -0.07 -0.04 0.11 -0.04 2.88 2.84 1c01A6 ASN 12 HB3 -0.17 0.06 -0.14 -0.04 2.79 2.50 1c01A6 ASN 12 HD21 -0.20 -0.07 -0.39 -0.04 7.03 6.33 1c01A6 ASN 12 HD22 -0.08 -0.19 -0.11 -0.04 7.74 7.33 1c01A6 ASN 13 H 0.00 0.04 0.04 -0.55 8.53 8.06 1c01A6 ASN 13 HA 0.06 0.01 0.31 -0.75 4.76 4.38 1c01A6 ASN 13 HB2 0.09 -0.10 0.21 -0.04 2.88 3.04 1c01A6 ASN 13 HB3 0.06 0.09 -0.01 -0.04 2.79 2.89 1c01A6 ASN 13 HD21 0.07 -0.13 -0.78 -0.04 7.03 6.14 1c01A6 ASN 13 HD22 0.23 0.34 -0.35 -0.04 7.74 7.92 1c01A6 ARG 14 H 0.11 0.01 0.22 -0.55 8.46 8.24 1c01A6 ARG 14 HA 0.08 0.09 0.52 -0.75 4.34 4.28 1c01A6 ARG 14 HB2 0.05 0.03 0.15 -0.04 1.90 2.09 1c01A6 ARG 14 HB3 0.07 -0.16 0.16 -0.04 1.80 1.83 1c01A6 ARG 14 HG2 -0.01 0.02 -0.21 -0.04 1.67 1.43 1c01A6 ARG 14 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 1c01A6 ARG 14 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1c01A6 ARG 14 HD3 0.02 0.02 0.02 -0.04 3.22 3.23 1c01A6 ALA 15 H 0.03 0.12 0.16 -0.55 8.40 8.16 1c01A6 ALA 15 HA -0.35 0.30 1.05 -0.75 4.34 4.59 1c01A6 ALA 15 HB3 0.12 0.02 0.03 -0.04 1.41 1.54 1c01A6 GLU 16 H -0.46 0.55 0.25 -0.55 8.60 8.40 1c01A6 GLU 16 HA -0.25 0.16 0.86 -0.75 4.29 4.30 1c01A6 GLU 16 HB2 -0.19 -0.03 -0.05 -0.04 2.09 1.78 1c01A6 GLU 16 HB3 -0.30 0.02 0.09 -0.04 1.99 1.76 1c01A6 GLU 16 HG2 -0.09 -0.09 -0.27 -0.04 2.34 1.84 1c01A6 GLU 16 HG3 -0.05 -0.03 -0.08 -0.04 2.34 2.15 1c01A6 ARG 17 H -0.48 0.22 0.22 -0.55 8.46 7.87 1c01A6 ARG 17 HA -0.32 0.13 0.76 -0.75 4.34 4.15 1c01A6 ARG 17 HB2 -0.26 0.06 -0.25 -0.04 1.90 1.41 1c01A6 ARG 17 HB3 -0.22 -0.05 -0.04 -0.04 1.80 1.46 1c01A6 ARG 17 HG2 -0.09 -0.10 -0.15 -0.04 1.67 1.28 1c01A6 ARG 17 HG3 -0.15 0.19 -0.03 -0.04 1.67 1.64 1c01A6 ARG 17 HD2 -0.10 -0.04 -0.11 -0.04 3.22 2.93 1c01A6 ARG 17 HD3 -0.08 0.01 -0.18 -0.04 3.22 2.94 1c01A6 TYR 18 H 0.04 0.83 0.16 -0.55 8.29 8.77 1c01A6 TYR 18 HA 0.01 0.04 0.77 -0.75 4.56 4.62 1c01A6 TYR 18 HB2 0.21 -0.00 0.12 -0.04 3.06 3.35 1c01A6 TYR 18 HB3 0.06 0.03 0.05 -0.04 2.98 3.08 1c01A6 TYR 18 HD2 0.08 -0.02 -0.12 -0.04 7.15 7.05 1c01A6 TYR 18 HE2 -0.01 -0.07 -0.06 -0.04 6.85 6.66 1c01A6 SER 19 H 0.02 0.13 0.09 -0.55 8.46 8.15 1c01A6 SER 19 HA 0.07 0.09 0.86 -0.75 4.49 4.76 1c01A6 SER 19 HB2 -0.01 0.18 0.12 -0.04 3.95 4.20 1c01A6 SER 19 HB3 -0.02 -0.05 0.01 -0.04 3.93 3.83 1c01A6 LYS 20 H 0.05 -0.08 -0.02 -0.55 8.42 7.82 1c01A6 LYS 20 HA -0.01 -0.03 0.42 -0.75 4.32 3.95 1c01A6 LYS 20 HB2 0.04 -0.02 0.08 -0.04 1.87 1.93 1c01A6 LYS 20 HB3 -0.01 0.11 0.05 -0.04 1.79 1.91 1c01A6 LYS 20 HG2 0.00 0.02 0.07 -0.04 1.46 1.52 1c01A6 LYS 20 HG3 0.02 -0.13 0.12 -0.04 1.46 1.43 1c01A6 LYS 20 HD2 0.05 -0.01 0.07 -0.04 1.69 1.76 1c01A6 LYS 20 HD3 0.01 0.04 0.06 -0.04 1.68 1.75 1c01A6 LYS 20 HE2 0.01 -0.00 0.05 -0.04 2.99 3.00 1c01A6 LYS 20 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 1c01A6 CYS 21 H -0.03 -0.00 0.21 -0.55 8.50 8.12 1c01A6 CYS 21 HA -0.08 0.17 0.35 -0.75 4.58 4.27 1c01A6 CYS 21 HB2 -0.07 0.23 0.15 -0.04 2.97 3.24 1c01A6 CYS 21 HB3 -0.04 -0.01 0.18 -0.04 2.97 3.06 1c01A6 GLY 22 H -0.25 0.47 -0.02 -0.55 8.43 8.08 1c01A6 GLY 22 HA2 -0.52 -0.02 0.43 -0.51 4.01 3.39 1c01A6 GLY 22 HA3 -0.25 0.05 0.67 -0.51 4.01 3.97 1c01A6 CYS 23 H -0.20 0.44 0.09 -0.55 8.50 8.28 1c01A6 CYS 23 HA -0.28 0.23 0.66 -0.75 4.58 4.43 1c01A6 CYS 23 HB2 -0.12 -0.12 -0.04 -0.04 2.97 2.66 1c01A6 CYS 23 HB3 -0.26 0.15 -0.03 -0.04 2.97 2.79 1c01A6 SER 24 H -0.13 0.43 0.25 -0.55 8.46 8.46 1c01A6 SER 24 HA -0.03 0.02 0.61 -0.75 4.49 4.34 1c01A6 SER 24 HB2 0.07 0.01 0.10 -0.04 3.95 4.09 1c01A6 SER 24 HB3 0.03 0.13 -0.11 -0.04 3.93 3.93 1c01A6 ALA 25 H -0.03 0.11 0.17 -0.55 8.40 8.10 1c01A6 ALA 25 HA -0.07 0.06 0.66 -0.75 4.34 4.24 1c01A6 ALA 25 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 1c01A6 ILE 26 H -0.08 0.55 0.39 -0.55 8.25 8.57 1c01A6 ILE 26 HA -0.42 0.06 0.73 -0.75 4.18 3.80 1c01A6 ILE 26 HB -0.16 0.14 -0.14 -0.04 1.89 1.69 1c01A6 ILE 26 HG12 -0.47 -0.01 -0.21 -0.04 1.49 0.77 1c01A6 ILE 26 HG13 -0.47 -0.02 -0.71 -0.04 1.21 -0.04 1c01A6 ILE 26 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.47 1c01A6 ILE 26 HD13 -0.10 -0.01 -0.34 -0.04 0.88 0.39 1c01A6 HIS 27 H 0.15 -0.00 0.11 -0.55 8.41 8.13 1c01A6 HIS 27 HA 0.03 0.23 0.83 -0.75 4.63 4.97 1c01A6 HIS 27 HB2 0.08 -0.03 -0.03 -0.04 3.26 3.24 1c01A6 HIS 27 HB3 0.05 0.00 -0.07 -0.04 3.20 3.15 1c01A6 HIS 27 HD2 0.04 -0.02 -0.16 -0.04 6.97 6.78 1c01A6 HIS 27 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 1c01A6 GLN 28 H 0.09 -0.10 0.04 -0.55 8.47 7.96 1c01A6 GLN 28 HA 0.08 0.11 0.61 -0.75 4.36 4.41 1c01A6 GLN 28 HB2 0.03 0.00 0.00 -0.04 2.15 2.14 1c01A6 GLN 28 HB3 0.08 0.13 -0.53 -0.04 2.02 1.65 1c01A6 GLN 28 HG2 0.00 -0.02 -0.22 -0.04 2.40 2.13 1c01A6 GLN 28 HG3 0.07 0.03 -0.07 -0.04 2.39 2.38 1c01A6 GLN 28 HE21 0.10 0.09 -0.16 -0.04 6.97 6.96 1c01A6 GLN 28 HE22 0.14 0.03 -0.06 -0.04 7.69 7.77 1c01A6 LYS 29 H 0.08 0.28 0.21 -0.55 8.42 8.44 1c01A6 LYS 29 HA 0.14 0.07 0.44 -0.75 4.32 4.21 1c01A6 LYS 29 HB2 0.16 -0.01 0.18 -0.04 1.87 2.15 1c01A6 LYS 29 HB3 0.10 0.02 0.05 -0.04 1.79 1.91 1c01A6 LYS 29 HG2 0.11 0.05 -0.11 -0.04 1.46 1.47 1c01A6 LYS 29 HG3 0.08 -0.04 0.06 -0.04 1.46 1.51 1c01A6 LYS 29 HD2 0.09 -0.00 0.21 -0.04 1.69 1.94 1c01A6 LYS 29 HD3 0.07 -0.04 0.07 -0.04 1.68 1.74 1c01A6 LYS 29 HE2 0.04 0.11 0.14 -0.04 2.99 3.25 1c01A6 LYS 29 HE3 0.07 -0.04 0.14 -0.04 2.99 3.12 1c01A6 GLY 30 H 0.16 -0.07 -0.75 -0.55 8.43 7.22 1c01A6 GLY 30 HA2 0.17 -0.01 0.53 -0.51 4.01 4.20 1c01A6 GLY 30 HA3 0.19 -0.09 -0.02 -0.51 4.01 3.58 1c01A6 GLY 31 H 0.28 0.17 0.05 -0.55 8.43 8.38 1c01A6 GLY 31 HA2 0.09 0.22 0.46 -0.51 4.01 4.26 1c01A6 GLY 31 HA3 0.17 -0.17 -0.03 -0.51 4.01 3.47 1c01A6 TYR 32 H -0.21 0.18 -0.17 -0.55 8.29 7.54 1c01A6 TYR 32 HA 0.21 -0.03 0.66 -0.75 4.56 4.64 1c01A6 TYR 32 HB2 -0.18 0.10 0.04 -0.04 3.06 2.97 1c01A6 TYR 32 HB3 0.05 0.04 -0.09 -0.04 2.98 2.95 1c01A6 TYR 32 HD2 0.46 0.06 -0.44 -0.04 7.15 7.20 1c01A6 TYR 32 HE2 0.56 0.08 -0.34 -0.04 6.85 7.10 1c01A6 ASP 33 H 0.12 0.22 0.12 -0.55 8.40 8.31 1c01A6 ASP 33 HA 0.15 0.19 1.14 -0.75 4.63 5.35 1c01A6 ASP 33 HB2 0.33 -0.01 0.05 -0.04 2.71 3.04 1c01A6 ASP 33 HB3 0.33 -0.03 0.04 -0.04 2.70 3.00 1c01A6 PHE 34 H 0.12 0.25 0.23 -0.55 8.34 8.39 1c01A6 PHE 34 HA 0.17 0.19 0.78 -0.75 4.62 5.01 1c01A6 PHE 34 HB2 0.19 0.12 -0.09 -0.04 3.15 3.32 1c01A6 PHE 34 HB3 -0.18 -0.15 0.07 -0.04 3.06 2.76 1c01A6 PHE 34 HD2 0.28 0.01 -0.28 -0.04 7.28 7.26 1c01A6 PHE 34 HE2 0.25 -0.04 -0.29 -0.04 7.38 7.26 1c01A6 PHE 34 HZ 0.22 0.14 -0.06 -0.04 7.32 7.58 1c01A6 SER 35 H -1.40 0.38 0.16 -0.55 8.46 7.05 1c01A6 SER 35 HA -0.25 -0.01 0.82 -0.75 4.49 4.29 1c01A6 SER 35 HB2 -0.26 -0.07 0.12 -0.04 3.95 3.69 1c01A6 SER 35 HB3 -0.16 0.06 0.01 -0.04 3.93 3.80 1c01A6 TYR 36 H -0.05 0.13 0.18 -0.55 8.29 7.99 1c01A6 TYR 36 HA -0.09 0.29 0.82 -0.75 4.56 4.83 1c01A6 TYR 36 HB2 0.27 0.04 -0.41 -0.04 3.06 2.91 1c01A6 TYR 36 HB3 0.05 -0.19 0.09 -0.04 2.98 2.89 1c01A6 TYR 36 HD2 0.18 0.13 -0.23 -0.04 7.15 7.19 1c01A6 TYR 36 HE2 0.08 0.01 -0.16 -0.04 6.85 6.74 1c01A6 THR 37 H -0.60 0.21 -0.02 -0.55 8.28 7.32 1c01A6 THR 37 HA -0.20 0.08 0.58 -0.75 4.39 4.09 1c01A6 THR 37 HB -0.11 -0.02 0.11 -0.04 4.32 4.25 1c01A6 THR 37 HG23 -0.09 -0.02 -0.25 -0.04 1.22 0.81 1c01A6 GLY 38 H -1.06 0.14 -0.00 -0.55 8.43 6.96 1c01A6 GLY 38 HA2 -0.14 0.01 0.31 -0.51 4.01 3.68 1c01A6 GLY 38 HA3 -0.15 0.11 0.44 -0.51 4.01 3.91 1c01A6 GLN 39 H -1.16 -0.05 -0.27 -0.55 8.47 6.45 1c01A6 GLN 39 HA 0.02 0.06 0.59 -0.75 4.36 4.27 1c01A6 GLN 39 HB2 -0.13 0.14 -0.40 -0.04 2.15 1.71 1c01A6 GLN 39 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1c01A6 GLN 39 HG2 -0.02 0.08 -0.17 -0.04 2.40 2.24 1c01A6 GLN 39 HG3 0.02 -0.06 -0.21 -0.04 2.39 2.10 1c01A6 GLN 39 HE21 -0.06 0.05 -0.08 -0.04 6.97 6.84 1c01A6 GLN 39 HE22 -0.03 0.01 0.04 -0.04 7.69 7.66 1c01A6 THR 40 H 0.23 0.10 0.07 -0.55 8.28 8.14 1c01A6 THR 40 HA 0.48 0.15 0.57 -0.75 4.39 4.84 1c01A6 THR 40 HB 0.10 0.03 0.02 -0.04 4.32 4.43 1c01A6 THR 40 HG23 0.21 -0.00 0.03 -0.04 1.22 1.42 1c01A6 ALA 41 H 0.03 0.34 0.26 -0.55 8.40 8.48 1c01A6 ALA 41 HA -0.02 0.26 0.99 -0.75 4.34 4.82 1c01A6 ALA 41 HB3 -0.41 0.01 -0.01 -0.04 1.41 0.96 1c01A6 ALA 42 H -0.21 0.48 0.28 -0.55 8.40 8.41 1c01A6 ALA 42 HA -0.34 0.23 0.85 -0.75 4.34 4.32 1c01A6 ALA 42 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1c01A6 LEU 43 H -0.42 0.35 0.23 -0.55 8.37 7.98 1c01A6 LEU 43 HA -0.45 0.22 1.06 -0.75 4.35 4.43 1c01A6 LEU 43 HB2 -1.48 -0.11 0.21 -0.04 1.64 0.23 1c01A6 LEU 43 HB3 -2.05 0.03 -0.02 -0.04 1.64 -0.45 1c01A6 LEU 43 HG -1.08 -0.02 -0.32 -0.04 1.64 0.18 1c01A6 LEU 43 HD13 -1.62 -0.00 -0.15 -0.04 0.93 -0.89 1c01A6 LEU 43 HD23 -0.61 0.03 -0.12 -0.04 0.89 0.14 1c01A6 TYR 44 H -0.00 0.27 0.07 -0.55 8.29 8.07 1c01A6 TYR 44 HA -0.03 0.16 0.13 -0.75 4.56 4.06 1c01A6 TYR 44 HB2 -0.00 -0.03 -0.09 -0.04 3.06 2.89 1c01A6 TYR 44 HB3 0.00 -0.10 -0.12 -0.04 2.98 2.72 1c01A6 TYR 44 HD2 -0.04 -0.20 -0.43 -0.04 7.15 6.43 1c01A6 TYR 44 HE2 -0.15 0.02 -0.07 -0.04 6.85 6.61 1c01A6 ASN 45 H 0.14 0.34 0.26 -0.55 8.53 8.73 1c01A6 ASN 45 HA 0.17 0.09 0.49 -0.75 4.76 4.75 1c01A6 ASN 45 HB2 0.01 -0.22 0.29 -0.04 2.88 2.92 1c01A6 ASN 45 HB3 -0.05 0.08 0.10 -0.04 2.79 2.88 1c01A6 ASN 45 HD21 -0.27 0.14 0.15 -0.04 7.03 7.01 1c01A6 ASN 45 HD22 -0.14 -0.01 0.11 -0.04 7.74 7.65 1c01A6 GLN 46 H 0.02 -0.06 -0.00 -0.55 8.47 7.88 1c01A6 GLN 46 HA 0.02 0.08 0.38 -0.75 4.36 4.08 1c01A6 GLN 46 HB2 0.01 -0.01 -0.63 -0.04 2.15 1.48 1c01A6 GLN 46 HB3 0.02 0.08 -0.12 -0.04 2.02 1.96 1c01A6 GLN 46 HG2 -0.02 0.10 0.02 -0.04 2.40 2.46 1c01A6 GLN 46 HG3 -0.01 0.00 0.01 -0.04 2.39 2.35 1c01A6 GLN 46 HE21 -0.05 0.30 0.22 -0.04 6.97 7.39 1c01A6 GLN 46 HE22 -0.04 -0.08 0.15 -0.04 7.69 7.68 1c01A6 ALA 47 H 0.03 0.12 0.08 -0.55 8.40 8.09 1c01A6 ALA 47 HA 0.06 0.09 0.42 -0.75 4.34 4.16 1c01A6 ALA 47 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1c01A6 GLY 48 H 0.04 0.16 0.08 -0.55 8.43 8.16 1c01A6 GLY 48 HA2 0.04 0.04 0.26 -0.51 4.01 3.85 1c01A6 GLY 48 HA3 0.05 0.10 0.30 -0.51 4.01 3.95 1c01A6 CYS 49 H 0.09 0.00 -0.50 -0.55 8.50 7.54 1c01A6 CYS 49 HA 0.27 -0.02 0.10 -0.75 4.58 4.18 1c01A6 CYS 49 HB2 0.14 0.22 -0.01 -0.04 2.97 3.27 1c01A6 CYS 49 HB3 0.25 0.01 0.06 -0.04 2.97 3.25 1c01A6 SER 50 H 0.11 0.37 -0.61 -0.55 8.46 7.79 1c01A6 SER 50 HA 0.01 0.21 0.74 -0.75 4.49 4.71 1c01A6 SER 50 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.96 1c01A6 SER 50 HB3 0.03 0.08 -0.13 -0.04 3.93 3.87 1c01A6 GLY 51 H 0.04 0.16 -0.44 -0.55 8.43 7.64 1c01A6 GLY 51 HA2 -0.09 0.17 0.84 -0.51 4.01 4.42 1c01A6 GLY 51 HA3 -0.01 -0.10 0.15 -0.51 4.01 3.54 1c01A6 VAL 52 H -0.13 0.10 0.20 -0.55 8.24 7.86 1c01A6 VAL 52 HA -0.43 0.16 0.59 -0.75 4.13 3.70 1c01A6 VAL 52 HB -0.11 0.07 -0.02 -0.04 2.12 2.02 1c01A6 VAL 52 HG13 -0.13 0.02 -0.02 -0.04 0.97 0.80 1c01A6 VAL 52 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.90 1c01A6 ALA 53 H -0.22 0.17 0.06 -0.55 8.40 7.87 1c01A6 ALA 53 HA 0.04 0.05 0.29 -0.75 4.34 3.97 1c01A6 ALA 53 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1c01A6 HIS 54 H 0.08 0.62 0.41 -0.55 8.41 8.98 1c01A6 HIS 54 HA 0.02 0.07 0.51 -0.75 4.63 4.48 1c01A6 HIS 54 HB2 0.16 -0.05 0.13 -0.04 3.26 3.46 1c01A6 HIS 54 HB3 0.50 0.11 0.21 -0.04 3.20 3.98 1c01A6 HIS 54 HD2 0.05 -0.03 0.06 -0.04 6.97 6.99 1c01A6 HIS 54 HE1 0.20 -0.00 -0.03 -0.04 7.75 7.87 1c01A6 THR 55 H -0.25 0.05 0.00 -0.55 8.28 7.54 1c01A6 THR 55 HA -0.24 0.14 0.67 -0.75 4.39 4.20 1c01A6 THR 55 HB -0.87 -0.05 -0.02 -0.04 4.32 3.33 1c01A6 THR 55 HG23 -0.38 0.02 -0.13 -0.04 1.22 0.69 1c01A6 ARG 56 H -0.27 0.20 0.12 -0.55 8.46 7.96 1c01A6 ARG 56 HA -0.41 0.26 0.91 -0.75 4.34 4.35 1c01A6 ARG 56 HB2 -0.12 -0.02 0.06 -0.04 1.90 1.78 1c01A6 ARG 56 HB3 -0.11 -0.01 -0.01 -0.04 1.80 1.62 1c01A6 ARG 56 HG2 -0.16 -0.06 -0.28 -0.04 1.67 1.13 1c01A6 ARG 56 HG3 -0.09 0.01 -0.05 -0.04 1.67 1.49 1c01A6 ARG 56 HD2 -0.08 0.01 -0.00 -0.04 3.22 3.11 1c01A6 ARG 56 HD3 -0.17 0.05 0.20 -0.04 3.22 3.26 1c01A6 PHE 57 H -0.26 0.54 0.09 -0.55 8.34 8.15 1c01A6 PHE 57 HA -0.09 0.15 0.79 -0.75 4.62 4.72 1c01A6 PHE 57 HB2 -1.06 -0.03 0.06 -0.04 3.15 2.08 1c01A6 PHE 57 HB3 -0.22 0.06 -0.07 -0.04 3.06 2.79 1c01A6 PHE 57 HD2 -0.33 0.05 -0.09 -0.04 7.28 6.86 1c01A6 PHE 57 HE2 0.05 0.02 -0.15 -0.04 7.38 7.26 1c01A6 PHE 57 HZ 0.15 0.02 -0.14 -0.04 7.32 7.31 1c01A6 GLY 58 H 0.05 0.26 0.01 -0.55 8.43 8.21 1c01A6 GLY 58 HA2 -0.04 0.08 0.66 -0.51 4.01 4.20 1c01A6 GLY 58 HA3 -0.15 0.05 0.31 -0.51 4.01 3.70 1c01A6 SER 59 H 0.16 0.14 -0.45 -0.55 8.46 7.76 1c01A6 SER 59 HA -0.03 0.02 0.44 -0.75 4.49 4.17 1c01A6 SER 59 HB2 -0.14 0.10 -0.14 -0.04 3.95 3.73 1c01A6 SER 59 HB3 0.00 -0.00 -0.11 -0.04 3.93 3.78 1c01A6 SER 60 H 0.15 0.08 0.09 -0.55 8.46 8.23 1c01A6 SER 60 HA 0.06 -0.03 -0.09 -0.75 4.49 3.67 1c01A6 SER 60 HB2 0.00 0.16 0.15 -0.04 3.95 4.22 1c01A6 SER 60 HB3 -0.01 -0.17 0.28 -0.04 3.93 3.99 1c01A6 ALA 61 H 0.14 0.13 0.13 -0.55 8.40 8.25 1c01A6 ALA 61 HA -0.01 0.12 0.87 -0.75 4.34 4.57 1c01A6 ALA 61 HB3 -0.28 0.03 0.02 -0.04 1.41 1.13 1c01A6 ARG 62 H 0.00 0.19 0.07 -0.55 8.46 8.16 1c01A6 ARG 62 HA 0.05 0.06 0.61 -0.75 4.34 4.31 1c01A6 ARG 62 HB2 -0.01 -0.01 0.19 -0.04 1.90 2.03 1c01A6 ARG 62 HB3 -0.03 0.03 0.13 -0.04 1.80 1.88 1c01A6 ARG 62 HG2 0.02 -0.05 -0.05 -0.04 1.67 1.56 1c01A6 ARG 62 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 1c01A6 ARG 62 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1c01A6 ARG 62 HD3 0.07 0.03 0.00 -0.04 3.22 3.28 1c01A6 ALA 63 H 0.01 0.48 0.25 -0.55 8.40 8.60 1c01A6 ALA 63 HA -0.06 0.05 0.70 -0.75 4.34 4.28 1c01A6 ALA 63 HB3 -0.09 0.05 0.10 -0.04 1.41 1.42 1c01A6 CYS 64 H -0.13 0.04 0.22 -0.55 8.50 8.08 1c01A6 CYS 64 HA -0.11 -0.08 0.68 -0.75 4.58 4.31 1c01A6 CYS 64 HB2 -0.09 0.04 -0.01 -0.04 2.97 2.86 1c01A6 CYS 64 HB3 -0.11 -0.26 0.16 -0.04 2.97 2.71 1c01A6 ASN 65 H -0.15 -0.18 0.18 -0.55 8.53 7.83 1c01A6 ASN 65 HA 0.04 0.05 0.48 -0.75 4.76 4.59 1c01A6 ASN 65 HB2 0.12 0.01 0.06 -0.04 2.88 3.03 1c01A6 ASN 65 HB3 0.11 0.08 0.13 -0.04 2.79 3.07 1c01A6 ASN 65 HD21 0.05 0.06 0.05 -0.04 7.03 7.15 1c01A6 ASN 65 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 1c01A6 PRO 66 HA 0.25 0.32 0.63 -0.51 4.44 5.14 1c01A6 PRO 66 HB2 0.08 0.05 0.05 -0.04 2.28 2.42 1c01A6 PRO 66 HB3 0.11 0.02 0.20 -0.04 2.02 2.30 1c01A6 PRO 66 HG2 0.06 -0.02 0.11 -0.04 2.03 2.13 1c01A6 PRO 66 HG3 0.07 -0.00 0.13 -0.04 2.03 2.18 1c01A6 PRO 66 HD2 0.10 0.01 0.23 -0.04 3.68 3.97 1c01A6 PRO 66 HD3 0.08 0.08 0.21 -0.04 3.65 3.98 1c01A6 PHE 67 H 0.40 0.44 0.25 -0.55 8.34 8.87 1c01A6 PHE 67 HA 0.25 0.04 0.39 -0.75 4.62 4.54 1c01A6 PHE 67 HB2 0.20 0.13 0.02 -0.04 3.15 3.46 1c01A6 PHE 67 HB3 0.05 -0.01 0.00 -0.04 3.06 3.06 1c01A6 PHE 67 HD2 -0.43 0.14 -0.13 -0.04 7.28 6.82 1c01A6 PHE 67 HE2 -0.02 -0.00 -0.48 -0.04 7.38 6.84 1c01A6 PHE 67 HZ -0.07 -0.00 -0.36 -0.04 7.32 6.84 1c01A6 GLY 68 H -1.39 0.02 0.10 -0.55 8.43 6.61 1c01A6 GLY 68 HA2 -0.65 0.15 0.59 -0.51 4.01 3.59 1c01A6 GLY 68 HA3 -1.50 0.00 0.28 -0.51 4.01 2.29 1c01A6 TRP 69 H -1.11 0.03 0.08 -0.55 7.97 6.42 1c01A6 TRP 69 HA -0.25 0.15 0.72 -0.75 4.62 4.49 1c01A6 TRP 69 HB2 -0.76 -0.00 -0.15 -0.04 3.23 2.28 1c01A6 TRP 69 HB3 -0.22 0.13 -0.36 -0.04 3.23 2.74 1c01A6 TRP 69 HD1 -0.17 -0.04 -0.06 -0.04 7.22 6.91 1c01A6 TRP 69 HE1 0.02 -0.05 -0.07 -0.04 10.20 10.06 1c01A6 TRP 69 HE3 -2.34 0.04 -0.08 -0.04 7.59 5.17 1c01A6 TRP 69 HZ2 0.17 0.03 -0.12 -0.04 7.44 7.47 1c01A6 TRP 69 HZ3 -0.26 0.12 -0.08 -0.04 7.13 6.86 1c01A6 TRP 69 HH2 0.17 0.05 -0.10 -0.04 7.19 7.27 1c01A6 LYS 70 H 0.21 0.37 0.24 -0.55 8.42 8.69 1c01A6 LYS 70 HA 0.26 0.17 0.82 -0.75 4.32 4.81 1c01A6 LYS 70 HB2 0.08 0.15 -0.38 -0.04 1.87 1.68 1c01A6 LYS 70 HB3 0.06 -0.21 -0.05 -0.04 1.79 1.55 1c01A6 LYS 70 HG2 0.02 -0.16 0.01 -0.04 1.46 1.29 1c01A6 LYS 70 HG3 0.04 0.06 0.05 -0.04 1.46 1.56 1c01A6 LYS 70 HD2 0.01 0.02 -0.66 -0.04 1.69 1.02 1c01A6 LYS 70 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.51 1c01A6 LYS 70 HE2 -0.02 -0.09 -0.05 -0.04 2.99 2.79 1c01A6 LYS 70 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 1c01A6 SER 71 H 0.16 0.45 0.23 -0.55 8.46 8.74 1c01A6 SER 71 HA -0.03 0.21 0.90 -0.75 4.49 4.81 1c01A6 SER 71 HB2 -0.03 0.04 -0.11 -0.04 3.95 3.81 1c01A6 SER 71 HB3 0.02 -0.19 -0.11 -0.04 3.93 3.61 1c01A6 ILE 72 H -0.16 0.66 0.29 -0.55 8.25 8.50 1c01A6 ILE 72 HA -0.31 0.14 1.08 -0.75 4.18 4.34 1c01A6 ILE 72 HB -0.59 -0.01 -0.11 -0.04 1.89 1.15 1c01A6 ILE 72 HG12 -0.18 -0.01 -0.24 -0.04 1.49 1.01 1c01A6 ILE 72 HG13 -0.35 0.19 -0.03 -0.04 1.21 0.98 1c01A6 ILE 72 HG23 -0.20 0.02 0.05 -0.04 0.93 0.76 1c01A6 ILE 72 HD13 -0.68 -0.02 -0.11 -0.04 0.88 0.03 1c01A6 PHE 73 H -0.39 0.38 0.22 -0.55 8.34 8.00 1c01A6 PHE 73 HA -0.35 0.16 1.02 -0.75 4.62 4.70 1c01A6 PHE 73 HB2 -1.72 -0.08 0.03 -0.04 3.15 1.35 1c01A6 PHE 73 HB3 -1.03 -0.12 0.12 -0.04 3.06 1.99 1c01A6 PHE 73 HD2 -0.18 -0.11 -0.23 -0.04 7.28 6.72 1c01A6 PHE 73 HE2 0.00 -0.08 -0.12 -0.04 7.38 7.15 1c01A6 PHE 73 HZ 0.01 -0.07 -0.03 -0.04 7.32 7.18 1c01A6 ILE 74 H -0.51 0.35 -0.04 -0.55 8.25 7.51 1c01A6 ILE 74 HA -0.02 0.15 1.00 -0.75 4.18 4.56 1c01A6 ILE 74 HB -0.09 -0.00 -0.06 -0.04 1.89 1.70 1c01A6 ILE 74 HG12 0.05 -0.09 -0.21 -0.04 1.49 1.20 1c01A6 ILE 74 HG13 -0.08 -0.04 -0.43 -0.04 1.21 0.61 1c01A6 ILE 74 HG23 0.12 0.06 -0.14 -0.04 0.93 0.92 1c01A6 ILE 74 HD13 0.21 0.03 -0.18 -0.04 0.88 0.90 1c01A6 GLN 75 H 0.04 0.51 0.18 -0.55 8.47 8.66 1c01A6 GLN 75 HA -0.01 0.08 0.52 -0.75 4.36 4.20 1c01A6 GLN 75 HB2 0.06 -0.06 0.11 -0.04 2.15 2.22 1c01A6 GLN 75 HB3 0.05 -0.01 0.18 -0.04 2.02 2.21 1c01A6 GLN 75 HG2 0.16 0.01 0.01 -0.04 2.40 2.54 1c01A6 GLN 75 HG3 0.13 0.14 0.04 -0.04 2.39 2.66 1c01A6 GLN 75 HE21 0.08 -0.01 0.01 -0.04 6.97 7.00 1c01A6 GLN 75 HE22 0.09 0.02 -0.00 -0.04 7.69 7.76 1c01A6 CYS 76 H -0.00 0.19 0.10 -0.55 8.50 8.25 1c01A6 CYS 76 HA -0.04 0.27 0.66 -0.75 4.58 4.72 1c01A6 CYS 76 HB2 -0.06 -0.01 -0.14 -0.04 2.97 2.72 1c01A6 CYS 76 HB3 -0.02 0.00 0.08 -0.04 2.97 2.99