============================================================================= 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 0.018 -0.362 -1.266 -99.200 -91.000 TRP 6 1.040 4.845 -8.093 -6.753 -99.200 -91.000 TRP6 6 1.020 2.875 -6.853 -6.989 -99.200 -91.000 TYR 18 0.840 2.423 -4.205 3.755 -99.200 -91.000 HIS 27 0.900 9.338 -1.047 6.025 -99.200 -91.000 TYR 32 0.840 2.104 1.490 -5.553 -99.200 -91.000 PHE 34 1.000 -6.468 -1.001 -1.784 -99.200 -91.000 TYR 36 0.840 -13.468 -0.745 -2.018 -99.200 -91.000 TYR 44 0.840 -2.218 8.576 6.676 -99.200 -91.000 HIS 54 0.900 1.399 11.060 -2.381 -99.200 -91.000 PHE 57 1.000 -4.445 2.732 -3.255 -99.200 -91.000 PHE 67 1.000 5.889 2.172 -2.236 -99.200 -91.000 TRP 69 1.040 2.974 6.943 -0.214 -99.200 -91.000 TRP6 69 1.020 2.354 5.959 -2.254 -99.200 -91.000 PHE 73 1.000 -6.313 4.537 9.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c01A5 SER 1 HA -0.25 0.10 0.40 -0.75 4.49 3.98 1c01A5 SER 1 HB2 -0.27 0.02 0.05 -0.04 3.95 3.71 1c01A5 SER 1 HB3 -0.19 -0.40 0.34 -0.04 3.93 3.64 1c01A5 ALA 2 H -0.57 0.32 0.23 -0.55 8.40 7.83 1c01A5 ALA 2 HA -0.04 0.37 0.73 -0.75 4.34 4.65 1c01A5 ALA 2 HB3 -0.12 -0.01 -0.23 -0.04 1.41 1.01 1c01A5 PHE 3 H 0.24 0.73 0.13 -0.55 8.34 8.89 1c01A5 PHE 3 HA 0.08 0.03 0.65 -0.75 4.62 4.62 1c01A5 PHE 3 HB2 0.36 -0.03 0.03 -0.04 3.15 3.47 1c01A5 PHE 3 HB3 0.18 0.03 0.23 -0.04 3.06 3.45 1c01A5 PHE 3 HD2 0.02 -0.06 -0.06 -0.04 7.28 7.14 1c01A5 PHE 3 HE2 -0.13 -0.02 -0.10 -0.04 7.38 7.09 1c01A5 PHE 3 HZ -1.05 -0.00 -0.11 -0.04 7.32 6.11 1c01A5 THR 4 H -0.18 0.57 0.10 -0.55 8.28 8.21 1c01A5 THR 4 HA -0.31 0.10 0.59 -0.75 4.39 4.02 1c01A5 THR 4 HB -0.28 0.00 0.16 -0.04 4.32 4.16 1c01A5 THR 4 HG23 -1.01 -0.01 -0.13 -0.04 1.22 0.03 1c01A5 VAL 5 H -0.57 0.20 0.27 -0.55 8.24 7.59 1c01A5 VAL 5 HA -0.04 0.25 0.93 -0.75 4.13 4.52 1c01A5 VAL 5 HB 0.28 0.16 0.14 -0.04 2.12 2.65 1c01A5 VAL 5 HG13 -0.18 0.03 -0.26 -0.04 0.97 0.53 1c01A5 VAL 5 HG23 0.23 -0.01 0.06 -0.04 0.95 1.19 1c01A5 TRP 6 H 0.61 0.56 0.23 -0.55 7.97 8.82 1c01A5 TRP 6 HA 0.07 0.29 1.00 -0.75 4.62 5.22 1c01A5 TRP 6 HB2 0.05 0.23 0.08 -0.04 3.23 3.54 1c01A5 TRP 6 HB3 0.04 -0.08 -0.08 -0.04 3.23 3.07 1c01A5 TRP 6 HD1 0.01 0.22 -0.43 -0.04 7.22 6.98 1c01A5 TRP 6 HE1 -0.01 0.03 -0.18 -0.04 10.20 10.00 1c01A5 TRP 6 HE3 0.02 0.12 -0.42 -0.04 7.59 7.27 1c01A5 TRP 6 HZ2 -0.03 0.02 -0.11 -0.04 7.44 7.28 1c01A5 TRP 6 HZ3 -0.06 -0.03 -0.27 -0.04 7.13 6.73 1c01A5 TRP 6 HH2 -0.05 0.02 -0.09 -0.04 7.19 7.03 1c01A5 SER 7 H 0.23 0.23 0.04 -0.55 8.46 8.41 1c01A5 SER 7 HA 0.15 -0.06 0.31 -0.75 4.49 4.14 1c01A5 SER 7 HB2 0.11 -0.02 0.04 -0.04 3.95 4.04 1c01A5 SER 7 HB3 0.11 -0.01 0.07 -0.04 3.93 4.06 1c01A5 GLY 8 H 0.16 0.04 -0.19 -0.55 8.43 7.89 1c01A5 GLY 8 HA2 0.09 0.22 0.01 -0.51 4.01 3.82 1c01A5 GLY 8 HA3 0.07 0.15 0.38 -0.51 4.01 4.10 1c01A5 PRO 9 HA 0.03 0.14 0.37 -0.51 4.44 4.47 1c01A5 PRO 9 HB2 -0.01 0.07 -0.00 -0.04 2.28 2.30 1c01A5 PRO 9 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1c01A5 PRO 9 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 1c01A5 PRO 9 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1c01A5 PRO 9 HD2 -0.03 -0.06 0.04 -0.04 3.68 3.59 1c01A5 PRO 9 HD3 0.00 0.22 0.49 -0.04 3.65 4.32 1c01A5 GLY 10 H -0.04 0.06 -0.12 -0.55 8.43 7.78 1c01A5 GLY 10 HA2 0.01 0.53 0.35 -0.51 4.01 4.39 1c01A5 GLY 10 HA3 -0.08 -0.00 0.33 -0.51 4.01 3.75 1c01A5 CYS 11 H -0.29 0.21 -0.04 -0.55 8.50 7.83 1c01A5 CYS 11 HA -0.93 0.14 0.58 -0.75 4.58 3.61 1c01A5 CYS 11 HB2 -2.26 0.02 0.04 -0.04 2.97 0.73 1c01A5 CYS 11 HB3 -0.91 0.08 -0.10 -0.04 2.97 1.99 1c01A5 ASN 12 H -0.22 0.16 -0.72 -0.55 8.53 7.20 1c01A5 ASN 12 HA -0.24 0.20 0.72 -0.75 4.76 4.69 1c01A5 ASN 12 HB2 -0.09 -0.02 0.08 -0.04 2.88 2.81 1c01A5 ASN 12 HB3 -0.09 0.05 0.09 -0.04 2.79 2.79 1c01A5 ASN 12 HD21 -0.16 -0.17 -0.18 -0.04 7.03 6.47 1c01A5 ASN 12 HD22 -0.19 0.07 -0.14 -0.04 7.74 7.44 1c01A5 ASN 13 H 0.06 0.26 -0.11 -0.55 8.53 8.20 1c01A5 ASN 13 HA 0.09 0.06 0.32 -0.75 4.76 4.47 1c01A5 ASN 13 HB2 0.11 -0.18 0.25 -0.04 2.88 3.02 1c01A5 ASN 13 HB3 0.07 0.40 0.21 -0.04 2.79 3.43 1c01A5 ASN 13 HD21 0.05 -0.17 -1.00 -0.04 7.03 5.87 1c01A5 ASN 13 HD22 0.25 0.05 -0.45 -0.04 7.74 7.55 1c01A5 ARG 14 H 0.14 0.08 0.15 -0.55 8.46 8.28 1c01A5 ARG 14 HA 0.12 0.15 0.57 -0.75 4.34 4.43 1c01A5 ARG 14 HB2 0.04 0.02 0.18 -0.04 1.90 2.10 1c01A5 ARG 14 HB3 0.06 0.03 0.12 -0.04 1.80 1.97 1c01A5 ARG 14 HG2 0.05 0.06 0.04 -0.04 1.67 1.78 1c01A5 ARG 14 HG3 0.09 -0.07 0.13 -0.04 1.67 1.78 1c01A5 ARG 14 HD2 0.07 0.02 -0.06 -0.04 3.22 3.21 1c01A5 ARG 14 HD3 0.08 -0.12 -0.45 -0.04 3.22 2.69 1c01A5 ALA 15 H -0.03 0.18 0.21 -0.55 8.40 8.21 1c01A5 ALA 15 HA -0.19 0.20 0.72 -0.75 4.34 4.31 1c01A5 ALA 15 HB3 -0.81 -0.02 -0.14 -0.04 1.41 0.40 1c01A5 GLU 16 H -0.34 0.51 0.31 -0.55 8.60 8.54 1c01A5 GLU 16 HA -0.23 0.07 0.72 -0.75 4.29 4.09 1c01A5 GLU 16 HB2 -0.04 0.00 0.11 -0.04 2.09 2.12 1c01A5 GLU 16 HB3 -0.50 0.03 -0.02 -0.04 1.99 1.45 1c01A5 GLU 16 HG2 -0.11 0.06 0.03 -0.04 2.34 2.28 1c01A5 GLU 16 HG3 -0.05 -0.07 -0.57 -0.04 2.34 1.61 1c01A5 ARG 17 H -0.26 0.19 0.06 -0.55 8.46 7.90 1c01A5 ARG 17 HA -0.18 0.14 0.62 -0.75 4.34 4.17 1c01A5 ARG 17 HB2 -0.15 0.00 0.15 -0.04 1.90 1.85 1c01A5 ARG 17 HB3 -0.13 0.04 -0.08 -0.04 1.80 1.59 1c01A5 ARG 17 HG2 -0.23 0.03 -0.12 -0.04 1.67 1.31 1c01A5 ARG 17 HG3 -0.24 -0.08 -0.21 -0.04 1.67 1.10 1c01A5 ARG 17 HD2 -0.10 0.03 -0.07 -0.04 3.22 3.04 1c01A5 ARG 17 HD3 -0.12 0.02 -0.08 -0.04 3.22 3.00 1c01A5 TYR 18 H 0.13 0.58 -0.03 -0.55 8.29 8.42 1c01A5 TYR 18 HA 0.04 0.04 0.58 -0.75 4.56 4.46 1c01A5 TYR 18 HB2 0.23 0.03 0.26 -0.04 3.06 3.53 1c01A5 TYR 18 HB3 0.11 0.05 0.08 -0.04 2.98 3.18 1c01A5 TYR 18 HD2 0.12 0.16 0.02 -0.04 7.15 7.41 1c01A5 TYR 18 HE2 0.12 -0.01 -0.02 -0.04 6.85 6.89 1c01A5 SER 19 H 0.01 0.21 0.23 -0.55 8.46 8.37 1c01A5 SER 19 HA 0.01 0.31 0.99 -0.75 4.49 5.05 1c01A5 SER 19 HB2 -0.05 -0.09 -0.08 -0.04 3.95 3.69 1c01A5 SER 19 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 1c01A5 LYS 20 H 0.04 -0.08 0.12 -0.55 8.42 7.94 1c01A5 LYS 20 HA 0.01 0.03 0.43 -0.75 4.32 4.04 1c01A5 LYS 20 HB2 0.02 -0.03 0.12 -0.04 1.87 1.95 1c01A5 LYS 20 HB3 0.06 -0.04 0.06 -0.04 1.79 1.83 1c01A5 LYS 20 HG2 0.04 0.16 -0.28 -0.04 1.46 1.33 1c01A5 LYS 20 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 1c01A5 LYS 20 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 1c01A5 LYS 20 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.58 1c01A5 LYS 20 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 1c01A5 LYS 20 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 1c01A5 CYS 21 H 0.01 0.06 0.15 -0.55 8.50 8.17 1c01A5 CYS 21 HA -0.01 0.04 0.37 -0.75 4.58 4.23 1c01A5 CYS 21 HB2 -0.08 0.02 -0.38 -0.04 2.97 2.49 1c01A5 CYS 21 HB3 -0.03 0.18 -0.20 -0.04 2.97 2.88 1c01A5 GLY 22 H 0.01 0.19 0.40 -0.55 8.43 8.48 1c01A5 GLY 22 HA2 0.22 -0.00 0.30 -0.51 4.01 4.02 1c01A5 GLY 22 HA3 0.10 0.10 0.49 -0.51 4.01 4.19 1c01A5 CYS 23 H 0.14 0.16 0.05 -0.55 8.50 8.30 1c01A5 CYS 23 HA 0.10 0.23 0.38 -0.75 4.58 4.54 1c01A5 CYS 23 HB2 -0.07 0.05 0.11 -0.04 2.97 3.02 1c01A5 CYS 23 HB3 -0.13 -0.20 -0.09 -0.04 2.97 2.51 1c01A5 SER 24 H 0.05 0.70 0.22 -0.55 8.46 8.88 1c01A5 SER 24 HA 0.08 0.04 0.62 -0.75 4.49 4.47 1c01A5 SER 24 HB2 0.30 0.02 0.01 -0.04 3.95 4.25 1c01A5 SER 24 HB3 0.16 0.04 -0.01 -0.04 3.93 4.08 1c01A5 ALA 25 H 0.08 0.11 0.21 -0.55 8.40 8.26 1c01A5 ALA 25 HA -0.07 0.12 0.85 -0.75 4.34 4.50 1c01A5 ALA 25 HB3 0.11 -0.01 0.11 -0.04 1.41 1.58 1c01A5 ILE 26 H -0.15 0.49 0.16 -0.55 8.25 8.21 1c01A5 ILE 26 HA 0.11 0.10 0.79 -0.75 4.18 4.43 1c01A5 ILE 26 HB 0.34 0.09 -0.13 -0.04 1.89 2.14 1c01A5 ILE 26 HG12 0.05 0.03 -0.11 -0.04 1.49 1.42 1c01A5 ILE 26 HG13 -0.57 0.04 -0.31 -0.04 1.21 0.33 1c01A5 ILE 26 HG23 0.44 -0.07 0.01 -0.04 0.93 1.27 1c01A5 ILE 26 HD13 -0.06 -0.00 -0.32 -0.04 0.88 0.46 1c01A5 HIS 27 H 0.29 0.08 0.11 -0.55 8.41 8.34 1c01A5 HIS 27 HA 0.08 0.22 0.62 -0.75 4.63 4.79 1c01A5 HIS 27 HB2 0.11 -0.02 -0.05 -0.04 3.26 3.26 1c01A5 HIS 27 HB3 0.06 0.00 0.12 -0.04 3.20 3.35 1c01A5 HIS 27 HD2 0.05 -0.02 -0.00 -0.04 6.97 6.95 1c01A5 HIS 27 HE1 0.09 -0.05 -0.19 -0.04 7.75 7.55 1c01A5 GLN 28 H 0.28 0.02 0.01 -0.55 8.47 8.23 1c01A5 GLN 28 HA 0.13 0.13 0.75 -0.75 4.36 4.62 1c01A5 GLN 28 HB2 0.31 -0.02 0.01 -0.04 2.15 2.40 1c01A5 GLN 28 HB3 0.22 0.13 -0.58 -0.04 2.02 1.75 1c01A5 GLN 28 HG2 0.13 0.03 -0.23 -0.04 2.40 2.29 1c01A5 GLN 28 HG3 0.14 0.05 -0.19 -0.04 2.39 2.35 1c01A5 GLN 28 HE21 0.16 0.12 -0.27 -0.04 6.97 6.95 1c01A5 GLN 28 HE22 0.28 0.03 -0.13 -0.04 7.69 7.84 1c01A5 LYS 29 H 0.02 0.21 0.08 -0.55 8.42 8.18 1c01A5 LYS 29 HA -0.38 0.03 0.58 -0.75 4.32 3.80 1c01A5 LYS 29 HB2 -0.05 0.01 0.23 -0.04 1.87 2.01 1c01A5 LYS 29 HB3 -0.13 -0.00 0.25 -0.04 1.79 1.88 1c01A5 LYS 29 HG2 -0.15 -0.02 0.04 -0.04 1.46 1.30 1c01A5 LYS 29 HG3 -0.41 0.09 -0.03 -0.04 1.46 1.07 1c01A5 LYS 29 HD2 -0.12 -0.19 -0.65 -0.04 1.69 0.68 1c01A5 LYS 29 HD3 -0.03 0.07 -0.04 -0.04 1.68 1.64 1c01A5 LYS 29 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1c01A5 LYS 29 HE3 -0.14 0.01 -0.11 -0.04 2.99 2.71 1c01A5 GLY 30 H 0.28 0.29 -0.36 -0.55 8.43 8.09 1c01A5 GLY 30 HA2 0.12 0.23 0.77 -0.51 4.01 4.61 1c01A5 GLY 30 HA3 0.21 -0.15 -0.50 -0.51 4.01 3.06 1c01A5 GLY 31 H 0.43 0.31 0.12 -0.55 8.43 8.75 1c01A5 GLY 31 HA2 0.18 0.31 0.21 -0.51 4.01 4.20 1c01A5 GLY 31 HA3 0.14 -0.16 -0.16 -0.51 4.01 3.33 1c01A5 TYR 32 H -0.21 0.30 -0.05 -0.55 8.29 7.77 1c01A5 TYR 32 HA 0.16 0.02 0.63 -0.75 4.56 4.61 1c01A5 TYR 32 HB2 -1.09 0.03 -0.00 -0.04 3.06 1.95 1c01A5 TYR 32 HB3 -0.24 0.06 -0.01 -0.04 2.98 2.75 1c01A5 TYR 32 HD2 0.25 0.01 -0.24 -0.04 7.15 7.13 1c01A5 TYR 32 HE2 0.44 0.08 -0.12 -0.04 6.85 7.21 1c01A5 ASP 33 H 0.11 0.28 0.05 -0.55 8.40 8.29 1c01A5 ASP 33 HA 0.12 0.17 1.16 -0.75 4.63 5.32 1c01A5 ASP 33 HB2 0.41 -0.06 0.12 -0.04 2.71 3.15 1c01A5 ASP 33 HB3 0.15 0.03 -0.02 -0.04 2.70 2.82 1c01A5 PHE 34 H 0.11 0.55 0.18 -0.55 8.34 8.63 1c01A5 PHE 34 HA -0.07 0.21 0.70 -0.75 4.62 4.71 1c01A5 PHE 34 HB2 -0.78 0.10 0.07 -0.04 3.15 2.50 1c01A5 PHE 34 HB3 -0.58 -0.20 0.12 -0.04 3.06 2.36 1c01A5 PHE 34 HD2 0.00 -0.04 -0.29 -0.04 7.28 6.91 1c01A5 PHE 34 HE2 0.17 0.01 -0.29 -0.04 7.38 7.22 1c01A5 PHE 34 HZ 0.09 0.26 -0.22 -0.04 7.32 7.41 1c01A5 SER 35 H -1.45 0.29 0.05 -0.55 8.46 6.80 1c01A5 SER 35 HA -0.13 -0.01 0.74 -0.75 4.49 4.33 1c01A5 SER 35 HB2 -0.29 -0.00 0.18 -0.04 3.95 3.80 1c01A5 SER 35 HB3 -0.15 0.04 -0.01 -0.04 3.93 3.77 1c01A5 TYR 36 H 0.13 0.02 -0.03 -0.55 8.29 7.86 1c01A5 TYR 36 HA 0.06 0.13 0.45 -0.75 4.56 4.44 1c01A5 TYR 36 HB2 0.36 -0.15 -0.42 -0.04 3.06 2.82 1c01A5 TYR 36 HB3 0.12 -0.09 -0.00 -0.04 2.98 2.97 1c01A5 TYR 36 HD2 0.17 -0.04 -0.31 -0.04 7.15 6.93 1c01A5 TYR 36 HE2 0.06 -0.07 -0.24 -0.04 6.85 6.56 1c01A5 THR 37 H -0.36 0.03 0.25 -0.55 8.28 7.65 1c01A5 THR 37 HA -0.16 0.12 0.64 -0.75 4.39 4.23 1c01A5 THR 37 HB -0.10 -0.00 -0.00 -0.04 4.32 4.18 1c01A5 THR 37 HG23 -0.09 -0.02 -0.37 -0.04 1.22 0.70 1c01A5 GLY 38 H -0.26 0.05 0.27 -0.55 8.43 7.95 1c01A5 GLY 38 HA2 -0.14 0.09 0.74 -0.51 4.01 4.19 1c01A5 GLY 38 HA3 -0.13 0.20 0.42 -0.51 4.01 3.99 1c01A5 GLN 39 H -0.18 0.20 0.23 -0.55 8.47 8.18 1c01A5 GLN 39 HA -0.12 0.09 0.44 -0.75 4.36 4.02 1c01A5 GLN 39 HB2 -0.05 0.15 -0.58 -0.04 2.15 1.63 1c01A5 GLN 39 HB3 -0.02 0.11 -0.33 -0.04 2.02 1.73 1c01A5 GLN 39 HG2 -0.02 -0.19 -0.08 -0.04 2.40 2.07 1c01A5 GLN 39 HG3 0.04 -0.21 0.11 -0.04 2.39 2.30 1c01A5 GLN 39 HE21 0.07 0.04 0.06 -0.04 6.97 7.09 1c01A5 GLN 39 HE22 0.13 -0.13 0.08 -0.04 7.69 7.74 1c01A5 THR 40 H 0.18 0.06 0.12 -0.55 8.28 8.09 1c01A5 THR 40 HA 0.39 0.09 0.36 -0.75 4.39 4.48 1c01A5 THR 40 HB 0.03 0.02 0.21 -0.04 4.32 4.54 1c01A5 THR 40 HG23 0.14 -0.00 0.12 -0.04 1.22 1.43 1c01A5 ALA 41 H -0.04 0.29 0.24 -0.55 8.40 8.35 1c01A5 ALA 41 HA -0.10 0.22 0.72 -0.75 4.34 4.43 1c01A5 ALA 41 HB3 -0.11 0.03 -0.13 -0.04 1.41 1.17 1c01A5 ALA 42 H -0.07 0.49 0.24 -0.55 8.40 8.51 1c01A5 ALA 42 HA -0.35 0.20 0.77 -0.75 4.34 4.20 1c01A5 ALA 42 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 1c01A5 LEU 43 H -0.52 -0.06 0.13 -0.55 8.37 7.37 1c01A5 LEU 43 HA -0.51 0.15 1.08 -0.75 4.35 4.32 1c01A5 LEU 43 HB2 -1.12 0.29 0.08 -0.04 1.64 0.84 1c01A5 LEU 43 HB3 -1.55 -0.21 0.24 -0.04 1.64 0.08 1c01A5 LEU 43 HG -3.14 -0.01 -0.06 -0.04 1.64 -1.61 1c01A5 LEU 43 HD13 -0.70 0.02 -0.19 -0.04 0.93 0.01 1c01A5 LEU 43 HD23 -1.15 0.03 -0.08 -0.04 0.89 -0.35 1c01A5 TYR 44 H 0.03 0.33 0.29 -0.55 8.29 8.39 1c01A5 TYR 44 HA -0.03 0.28 0.64 -0.75 4.56 4.70 1c01A5 TYR 44 HB2 -0.08 0.07 0.05 -0.04 3.06 3.07 1c01A5 TYR 44 HB3 -0.03 -0.10 -0.08 -0.04 2.98 2.73 1c01A5 TYR 44 HD2 -0.06 -0.04 -0.46 -0.04 7.15 6.55 1c01A5 TYR 44 HE2 0.01 0.11 -0.05 -0.04 6.85 6.88 1c01A5 ASN 45 H 0.18 0.47 0.21 -0.55 8.53 8.84 1c01A5 ASN 45 HA 0.30 0.01 0.75 -0.75 4.76 5.06 1c01A5 ASN 45 HB2 0.15 -0.00 0.12 -0.04 2.88 3.10 1c01A5 ASN 45 HB3 0.14 0.06 0.22 -0.04 2.79 3.16 1c01A5 ASN 45 HD21 0.40 -0.02 -0.06 -0.04 7.03 7.31 1c01A5 ASN 45 HD22 0.11 0.14 0.04 -0.04 7.74 7.99 1c01A5 GLN 46 H 0.17 0.07 -0.43 -0.55 8.47 7.73 1c01A5 GLN 46 HA 0.06 0.20 0.69 -0.75 4.36 4.56 1c01A5 GLN 46 HB2 0.06 -0.21 -0.55 -0.04 2.15 1.42 1c01A5 GLN 46 HB3 0.03 0.16 -0.24 -0.04 2.02 1.93 1c01A5 GLN 46 HG2 0.10 -0.21 -0.46 -0.04 2.40 1.78 1c01A5 GLN 46 HG3 0.05 0.22 -0.24 -0.04 2.39 2.38 1c01A5 GLN 46 HE21 0.06 -0.11 -0.06 -0.04 6.97 6.82 1c01A5 GLN 46 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 1c01A5 ALA 47 H 0.03 0.21 0.03 -0.55 8.40 8.13 1c01A5 ALA 47 HA 0.02 0.01 0.21 -0.75 4.34 3.83 1c01A5 ALA 47 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1c01A5 GLY 48 H -0.01 0.14 0.03 -0.55 8.43 8.04 1c01A5 GLY 48 HA2 -0.07 0.17 0.34 -0.51 4.01 3.94 1c01A5 GLY 48 HA3 -0.06 0.07 0.36 -0.51 4.01 3.87 1c01A5 CYS 49 H -0.15 0.10 -0.17 -0.55 8.50 7.73 1c01A5 CYS 49 HA -0.62 -0.07 0.14 -0.75 4.58 3.28 1c01A5 CYS 49 HB2 -0.56 0.21 -0.13 -0.04 2.97 2.44 1c01A5 CYS 49 HB3 -1.10 0.01 0.13 -0.04 2.97 1.97 1c01A5 SER 50 H -0.08 0.27 -0.91 -0.55 8.46 7.18 1c01A5 SER 50 HA -0.08 0.15 0.49 -0.75 4.49 4.29 1c01A5 SER 50 HB2 -0.02 -0.10 -0.06 -0.04 3.95 3.73 1c01A5 SER 50 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.95 1c01A5 GLY 51 H 0.00 0.28 -1.17 -0.55 8.43 7.00 1c01A5 GLY 51 HA2 0.05 0.14 0.43 -0.51 4.01 4.12 1c01A5 GLY 51 HA3 0.11 -0.08 0.23 -0.51 4.01 3.76 1c01A5 VAL 52 H 0.10 0.15 0.15 -0.55 8.24 8.09 1c01A5 VAL 52 HA 0.10 0.15 0.82 -0.75 4.13 4.45 1c01A5 VAL 52 HB -0.05 0.04 0.08 -0.04 2.12 2.15 1c01A5 VAL 52 HG13 0.02 0.00 -0.08 -0.04 0.97 0.88 1c01A5 VAL 52 HG23 0.01 0.03 0.06 -0.04 0.95 1.00 1c01A5 ALA 53 H -0.39 0.10 0.09 -0.55 8.40 7.65 1c01A5 ALA 53 HA -1.11 0.04 0.08 -0.75 4.34 2.58 1c01A5 ALA 53 HB3 -0.67 -0.07 0.02 -0.04 1.41 0.65 1c01A5 HIS 54 H -0.39 -0.21 0.15 -0.55 8.41 7.41 1c01A5 HIS 54 HA -0.07 0.12 0.65 -0.75 4.63 4.57 1c01A5 HIS 54 HB2 0.21 0.09 -0.18 -0.04 3.26 3.34 1c01A5 HIS 54 HB3 0.03 -0.09 0.13 -0.04 3.20 3.23 1c01A5 HIS 54 HD2 0.22 0.02 0.00 -0.04 6.97 7.16 1c01A5 HIS 54 HE1 0.14 -0.00 -0.03 -0.04 7.75 7.81 1c01A5 THR 55 H -0.51 0.15 0.27 -0.55 8.28 7.64 1c01A5 THR 55 HA -0.24 0.18 0.95 -0.75 4.39 4.53 1c01A5 THR 55 HB -1.05 -0.03 0.11 -0.04 4.32 3.30 1c01A5 THR 55 HG23 -0.53 0.04 -0.07 -0.04 1.22 0.62 1c01A5 ARG 56 H -0.37 0.19 0.19 -0.55 8.46 7.92 1c01A5 ARG 56 HA -0.46 0.16 0.81 -0.75 4.34 4.10 1c01A5 ARG 56 HB2 -0.20 0.02 0.06 -0.04 1.90 1.74 1c01A5 ARG 56 HB3 -0.18 0.02 0.02 -0.04 1.80 1.61 1c01A5 ARG 56 HG2 -0.22 -0.00 -0.09 -0.04 1.67 1.31 1c01A5 ARG 56 HG3 -0.14 0.05 -0.03 -0.04 1.67 1.51 1c01A5 ARG 56 HD2 -0.27 -0.09 -0.10 -0.04 3.22 2.72 1c01A5 ARG 56 HD3 -0.17 -0.00 -0.08 -0.04 3.22 2.92 1c01A5 PHE 57 H -0.27 0.19 0.26 -0.55 8.34 7.97 1c01A5 PHE 57 HA -0.19 0.15 0.86 -0.75 4.62 4.69 1c01A5 PHE 57 HB2 -0.91 0.01 0.10 -0.04 3.15 2.31 1c01A5 PHE 57 HB3 -0.82 -0.09 -0.06 -0.04 3.06 2.05 1c01A5 PHE 57 HD2 -0.52 0.01 -0.03 -0.04 7.28 6.69 1c01A5 PHE 57 HE2 -0.28 -0.00 -0.07 -0.04 7.38 6.99 1c01A5 PHE 57 HZ 0.11 0.02 -0.06 -0.04 7.32 7.34 1c01A5 GLY 58 H 0.12 -0.02 0.20 -0.55 8.43 8.19 1c01A5 GLY 58 HA2 -0.32 0.09 0.48 -0.51 4.01 3.75 1c01A5 GLY 58 HA3 -0.23 0.07 0.26 -0.51 4.01 3.59 1c01A5 SER 59 H 0.13 -0.14 0.17 -0.55 8.46 8.08 1c01A5 SER 59 HA 0.11 0.13 0.60 -0.75 4.49 4.58 1c01A5 SER 59 HB2 0.04 -0.02 -0.02 -0.04 3.95 3.91 1c01A5 SER 59 HB3 0.05 0.07 0.03 -0.04 3.93 4.04 1c01A5 SER 60 H 0.18 0.20 0.15 -0.55 8.46 8.44 1c01A5 SER 60 HA 0.16 -0.08 0.05 -0.75 4.49 3.87 1c01A5 SER 60 HB2 0.04 0.15 0.12 -0.04 3.95 4.22 1c01A5 SER 60 HB3 0.04 -0.05 0.23 -0.04 3.93 4.11 1c01A5 ALA 61 H 0.15 0.05 0.08 -0.55 8.40 8.14 1c01A5 ALA 61 HA 0.13 0.17 0.88 -0.75 4.34 4.76 1c01A5 ALA 61 HB3 0.18 0.01 0.19 -0.04 1.41 1.74 1c01A5 ARG 62 H 0.07 0.26 -0.04 -0.55 8.46 8.20 1c01A5 ARG 62 HA 0.08 0.00 0.55 -0.75 4.34 4.22 1c01A5 ARG 62 HB2 0.02 0.00 0.18 -0.04 1.90 2.07 1c01A5 ARG 62 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 1c01A5 ARG 62 HG2 0.06 0.03 -0.05 -0.04 1.67 1.66 1c01A5 ARG 62 HG3 0.05 -0.00 -0.08 -0.04 1.67 1.60 1c01A5 ARG 62 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 1c01A5 ARG 62 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 1c01A5 ALA 63 H 0.02 0.62 0.52 -0.55 8.40 9.02 1c01A5 ALA 63 HA -0.08 0.07 0.68 -0.75 4.34 4.25 1c01A5 ALA 63 HB3 -0.32 0.03 0.16 -0.04 1.41 1.24 1c01A5 CYS 64 H -0.13 0.18 0.11 -0.55 8.50 8.12 1c01A5 CYS 64 HA -0.12 0.05 0.66 -0.75 4.58 4.41 1c01A5 CYS 64 HB2 -0.12 0.07 0.09 -0.04 2.97 2.97 1c01A5 CYS 64 HB3 -0.18 -0.32 0.17 -0.04 2.97 2.60 1c01A5 ASN 65 H -0.21 0.05 0.02 -0.55 8.53 7.83 1c01A5 ASN 65 HA 0.03 0.20 0.92 -0.75 4.76 5.15 1c01A5 ASN 65 HB2 0.03 -0.06 0.11 -0.04 2.88 2.91 1c01A5 ASN 65 HB3 0.07 0.11 0.09 -0.04 2.79 3.02 1c01A5 ASN 65 HD21 -0.08 -0.14 0.08 -0.04 7.03 6.84 1c01A5 ASN 65 HD22 -0.02 0.06 -0.02 -0.04 7.74 7.71 1c01A5 PRO 66 HA 0.27 0.05 0.19 -0.51 4.44 4.44 1c01A5 PRO 66 HB2 -0.01 -0.04 -0.01 -0.04 2.28 2.17 1c01A5 PRO 66 HB3 0.02 0.22 0.02 -0.04 2.02 2.24 1c01A5 PRO 66 HG2 0.02 -0.08 0.07 -0.04 2.03 2.00 1c01A5 PRO 66 HG3 0.03 0.09 0.14 -0.04 2.03 2.25 1c01A5 PRO 66 HD2 0.05 -0.05 0.25 -0.04 3.68 3.90 1c01A5 PRO 66 HD3 0.05 0.27 0.28 -0.04 3.65 4.21 1c01A5 PHE 67 H -0.28 0.22 0.11 -0.55 8.34 7.83 1c01A5 PHE 67 HA -0.30 0.11 0.40 -0.75 4.62 4.07 1c01A5 PHE 67 HB2 -1.32 -0.18 0.05 -0.04 3.15 1.66 1c01A5 PHE 67 HB3 -0.12 0.18 -0.23 -0.04 3.06 2.85 1c01A5 PHE 67 HD2 0.18 -0.06 -0.21 -0.04 7.28 7.15 1c01A5 PHE 67 HE2 0.29 0.11 -0.08 -0.04 7.38 7.66 1c01A5 PHE 67 HZ 0.23 -0.11 -0.11 -0.04 7.32 7.30 1c01A5 GLY 68 H -0.65 0.13 -0.04 -0.55 8.43 7.33 1c01A5 GLY 68 HA2 -0.28 0.19 0.58 -0.51 4.01 3.98 1c01A5 GLY 68 HA3 -0.25 0.03 0.31 -0.51 4.01 3.59 1c01A5 TRP 69 H 0.43 0.15 -0.08 -0.55 7.97 7.93 1c01A5 TRP 69 HA 0.04 0.13 0.79 -0.75 4.62 4.83 1c01A5 TRP 69 HB2 0.14 -0.02 -0.08 -0.04 3.23 3.23 1c01A5 TRP 69 HB3 -0.03 0.13 -0.14 -0.04 3.23 3.14 1c01A5 TRP 69 HD1 -0.04 0.01 -0.40 -0.04 7.22 6.75 1c01A5 TRP 69 HE1 -0.38 0.02 -0.11 -0.04 10.20 9.69 1c01A5 TRP 69 HE3 -0.87 0.03 -0.12 -0.04 7.59 6.59 1c01A5 TRP 69 HZ2 -0.44 0.01 -0.08 -0.04 7.44 6.88 1c01A5 TRP 69 HZ3 -1.04 0.07 -0.10 -0.04 7.13 6.03 1c01A5 TRP 69 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.12 1c01A5 LYS 70 H 0.24 0.22 0.19 -0.55 8.42 8.52 1c01A5 LYS 70 HA 0.02 0.22 0.55 -0.75 4.32 4.35 1c01A5 LYS 70 HB2 0.10 -0.09 -0.57 -0.04 1.87 1.27 1c01A5 LYS 70 HB3 0.05 -0.09 -0.52 -0.04 1.79 1.18 1c01A5 LYS 70 HG2 0.06 -0.08 -0.13 -0.04 1.46 1.26 1c01A5 LYS 70 HG3 0.04 0.03 -0.08 -0.04 1.46 1.41 1c01A5 LYS 70 HD2 0.05 0.01 -0.49 -0.04 1.69 1.22 1c01A5 LYS 70 HD3 0.09 0.06 -0.18 -0.04 1.68 1.61 1c01A5 LYS 70 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 1c01A5 LYS 70 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 1c01A5 SER 71 H 0.09 0.39 0.03 -0.55 8.46 8.44 1c01A5 SER 71 HA -0.08 0.21 0.63 -0.75 4.49 4.49 1c01A5 SER 71 HB2 -0.03 0.07 -0.50 -0.04 3.95 3.45 1c01A5 SER 71 HB3 -0.01 -0.00 -0.34 -0.04 3.93 3.53 1c01A5 ILE 72 H -0.14 0.76 0.23 -0.55 8.25 8.55 1c01A5 ILE 72 HA -0.20 -0.01 0.97 -0.75 4.18 4.18 1c01A5 ILE 72 HB -0.68 -0.02 0.01 -0.04 1.89 1.16 1c01A5 ILE 72 HG12 -0.11 -0.05 -0.30 -0.04 1.49 0.99 1c01A5 ILE 72 HG13 -0.34 0.25 -0.04 -0.04 1.21 1.04 1c01A5 ILE 72 HG23 -0.23 0.04 0.14 -0.04 0.93 0.83 1c01A5 ILE 72 HD13 -0.55 -0.01 -0.07 -0.04 0.88 0.21 1c01A5 PHE 73 H 0.12 0.38 0.10 -0.55 8.34 8.39 1c01A5 PHE 73 HA -0.04 0.22 0.52 -0.75 4.62 4.56 1c01A5 PHE 73 HB2 -0.08 -0.05 -0.08 -0.04 3.15 2.91 1c01A5 PHE 73 HB3 0.16 -0.11 0.14 -0.04 3.06 3.22 1c01A5 PHE 73 HD2 0.02 -0.07 -0.18 -0.04 7.28 7.01 1c01A5 PHE 73 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.24 1c01A5 PHE 73 HZ -0.03 0.01 -0.08 -0.04 7.32 7.19 1c01A5 ILE 74 H 0.00 0.52 0.18 -0.55 8.25 8.41 1c01A5 ILE 74 HA -0.07 0.07 0.80 -0.75 4.18 4.24 1c01A5 ILE 74 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 1c01A5 ILE 74 HG12 0.17 -0.09 -0.11 -0.04 1.49 1.42 1c01A5 ILE 74 HG13 0.06 0.00 -0.06 -0.04 1.21 1.18 1c01A5 ILE 74 HG23 0.09 0.13 -0.09 -0.04 0.93 1.03 1c01A5 ILE 74 HD13 0.23 -0.02 -0.10 -0.04 0.88 0.95 1c01A5 GLN 75 H -0.11 0.64 0.25 -0.55 8.47 8.69 1c01A5 GLN 75 HA -0.29 0.07 0.52 -0.75 4.36 3.90 1c01A5 GLN 75 HB2 -0.07 0.02 0.04 -0.04 2.15 2.11 1c01A5 GLN 75 HB3 -0.10 -0.09 0.08 -0.04 2.02 1.87 1c01A5 GLN 75 HG2 -0.36 0.06 -0.14 -0.04 2.40 1.91 1c01A5 GLN 75 HG3 -0.13 -0.05 -0.05 -0.04 2.39 2.12 1c01A5 GLN 75 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.88 1c01A5 GLN 75 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.56 1c01A5 CYS 76 H -0.08 0.08 0.04 -0.55 8.50 7.99 1c01A5 CYS 76 HA -0.04 0.28 0.64 -0.75 4.58 4.70 1c01A5 CYS 76 HB2 -0.03 -0.03 0.04 -0.04 2.97 2.90 1c01A5 CYS 76 HB3 -0.02 0.02 0.07 -0.04 2.97 2.99