============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 8 1.000 -4.687 46.864 -90.800 -99.200 -91.000 TRP 18 1.040 -3.019 46.564-104.139 -99.200 -91.000 TRP6 18 1.020 -4.664 47.857-105.239 -99.200 -91.000 PHE 21 1.000 2.293 43.425-104.486 -99.200 -91.000 TYR 43 0.840 1.935 34.211 -90.736 -99.200 -91.000 HIS 52 0.900 -6.967 46.890-100.139 -99.200 -91.000 HIS 61 0.900 -18.004 55.749-110.028 -99.200 -91.000 TYR 62 0.840 -21.500 57.003-106.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pmzN1 MET 1 HA 0.02 -0.33 0.14 -0.75 4.52 3.59 2pmzN1 MET 1 HB2 0.01 0.05 0.07 -0.04 2.15 2.23 2pmzN1 MET 1 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.94 2pmzN1 MET 1 HG2 0.02 -0.06 -0.06 -0.04 2.63 2.48 2pmzN1 MET 1 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 2pmzN1 MET 1 HE3 0.03 0.00 -0.03 -0.04 2.10 2.06 2pmzN1 LEU 2 H -0.01 -0.19 0.05 -0.55 8.37 7.67 2pmzN1 LEU 2 HA -0.11 -0.07 0.37 -0.75 4.35 3.79 2pmzN1 LEU 2 HB2 -0.05 0.34 -0.04 -0.04 1.64 1.85 2pmzN1 LEU 2 HB3 -0.11 0.08 0.08 -0.04 1.64 1.65 2pmzN1 LEU 2 HG -0.00 -0.08 -0.13 -0.04 1.64 1.39 2pmzN1 LEU 2 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.86 2pmzN1 LEU 2 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 2pmzN1 ILE 3 H -0.41 0.00 0.12 -0.55 8.25 7.41 2pmzN1 ILE 3 HA -1.62 0.12 0.36 -0.75 4.18 2.29 2pmzN1 ILE 3 HB -0.40 -0.13 -0.08 -0.04 1.89 1.24 2pmzN1 ILE 3 HG12 -1.23 0.02 0.03 -0.04 1.49 0.27 2pmzN1 ILE 3 HG13 -1.60 0.02 0.04 -0.04 1.21 -0.38 2pmzN1 ILE 3 HG23 -0.63 0.04 0.01 -0.04 0.93 0.31 2pmzN1 ILE 3 HD13 -0.24 0.01 0.08 -0.04 0.88 0.69 2pmzN1 PRO 4 HA -0.12 0.12 0.65 -0.51 4.44 4.58 2pmzN1 PRO 4 HB2 -0.30 -0.00 0.04 -0.04 2.28 1.98 2pmzN1 PRO 4 HB3 0.07 0.07 0.08 -0.04 2.02 2.20 2pmzN1 PRO 4 HG2 -0.38 -0.01 0.07 -0.04 2.03 1.67 2pmzN1 PRO 4 HG3 -0.18 0.14 0.02 -0.04 2.03 1.97 2pmzN1 PRO 4 HD2 -0.52 0.04 0.15 -0.04 3.68 3.30 2pmzN1 PRO 4 HD3 -1.02 0.13 0.21 -0.04 3.65 2.92 2pmzN1 ILE 5 H -0.05 0.21 0.20 -0.55 8.25 8.06 2pmzN1 ILE 5 HA -0.06 -0.23 0.57 -0.75 4.18 3.71 2pmzN1 ILE 5 HB -0.03 -0.02 0.14 -0.04 1.89 1.94 2pmzN1 ILE 5 HG12 -0.01 0.02 -0.00 -0.04 1.49 1.47 2pmzN1 ILE 5 HG13 -0.00 0.08 -0.28 -0.04 1.21 0.97 2pmzN1 ILE 5 HG23 -0.01 0.03 0.17 -0.04 0.93 1.08 2pmzN1 ILE 5 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.80 2pmzN1 ARG 6 H -0.05 -0.35 0.26 -0.55 8.46 7.77 2pmzN1 ARG 6 HA -0.03 0.37 0.53 -0.75 4.34 4.46 2pmzN1 ARG 6 HB2 0.02 0.18 -0.21 -0.04 1.90 1.84 2pmzN1 ARG 6 HB3 0.02 0.04 -0.08 -0.04 1.80 1.74 2pmzN1 ARG 6 HG2 -0.00 0.29 -0.16 -0.04 1.67 1.76 2pmzN1 ARG 6 HG3 -0.00 -0.26 -0.14 -0.04 1.67 1.23 2pmzN1 ARG 6 HD2 0.01 -0.08 -0.10 -0.04 3.22 3.00 2pmzN1 ARG 6 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 2pmzN1 CYS 7 H -0.04 0.28 -0.06 -0.55 8.50 8.13 2pmzN1 CYS 7 HA -0.27 0.17 0.70 -0.75 4.58 4.43 2pmzN1 CYS 7 HB2 -0.14 0.13 -0.01 -0.04 2.97 2.90 2pmzN1 CYS 7 HB3 -0.06 -0.10 0.05 -0.04 2.97 2.81 2pmzN1 PHE 8 H -0.38 0.19 0.12 -0.55 8.34 7.71 2pmzN1 PHE 8 HA -0.03 0.13 0.28 -0.75 4.62 4.26 2pmzN1 PHE 8 HB2 -0.01 -0.14 0.13 -0.04 3.15 3.08 2pmzN1 PHE 8 HB3 -0.02 0.06 0.02 -0.04 3.06 3.09 2pmzN1 PHE 8 HD2 -0.03 0.01 0.03 -0.04 7.28 7.25 2pmzN1 PHE 8 HE2 -0.05 0.04 0.03 -0.04 7.38 7.36 2pmzN1 PHE 8 HZ -0.07 0.04 0.03 -0.04 7.32 7.28 2pmzN1 THR 9 H 0.10 -0.00 -0.18 -0.55 8.28 7.65 2pmzN1 THR 9 HA 0.07 0.15 0.39 -0.75 4.39 4.24 2pmzN1 THR 9 HB 0.01 -0.23 0.07 -0.04 4.32 4.13 2pmzN1 THR 9 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2pmzN1 CYS 10 H -0.01 -0.04 -0.11 -0.55 8.50 7.79 2pmzN1 CYS 10 HA -0.02 0.17 0.53 -0.75 4.58 4.51 2pmzN1 CYS 10 HB2 -0.04 0.05 0.08 -0.04 2.97 3.02 2pmzN1 CYS 10 HB3 -0.05 -0.16 0.03 -0.04 2.97 2.74 2pmzN1 GLY 11 H 0.00 0.24 -0.12 -0.55 8.43 8.00 2pmzN1 GLY 11 HA2 0.02 0.16 0.25 -0.51 4.01 3.93 2pmzN1 GLY 11 HA3 0.01 0.18 0.62 -0.51 4.01 4.30 2pmzN1 SER 12 H -0.01 -0.06 -0.25 -0.55 8.46 7.59 2pmzN1 SER 12 HA -0.00 0.14 0.39 -0.75 4.49 4.26 2pmzN1 SER 12 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 2pmzN1 SER 12 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 2pmzN1 LEU 13 H 0.00 0.14 0.15 -0.55 8.37 8.12 2pmzN1 LEU 13 HA -0.02 0.09 0.89 -0.75 4.35 4.56 2pmzN1 LEU 13 HB2 0.01 0.03 0.12 -0.04 1.64 1.77 2pmzN1 LEU 13 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 2pmzN1 LEU 13 HG -0.00 0.03 0.00 -0.04 1.64 1.63 2pmzN1 LEU 13 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2pmzN1 LEU 13 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2pmzN1 ILE 14 H -0.04 -0.12 0.18 -0.55 8.25 7.73 2pmzN1 ILE 14 HA -0.04 0.29 0.95 -0.75 4.18 4.63 2pmzN1 ILE 14 HB -0.15 0.23 0.14 -0.04 1.89 2.07 2pmzN1 ILE 14 HG12 -0.08 -0.16 -0.46 -0.04 1.49 0.76 2pmzN1 ILE 14 HG13 -0.15 0.03 -0.31 -0.04 1.21 0.74 2pmzN1 ILE 14 HG23 -0.17 0.01 -0.14 -0.04 0.93 0.59 2pmzN1 ILE 14 HD13 -0.05 0.12 -0.23 -0.04 0.88 0.67 2pmzN1 ALA 15 H -0.10 0.32 0.04 -0.55 8.40 8.11 2pmzN1 ALA 15 HA -0.09 0.03 0.24 -0.75 4.34 3.77 2pmzN1 ALA 15 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 2pmzN1 ASP 16 H 0.03 0.04 -0.08 -0.55 8.40 7.84 2pmzN1 ASP 16 HA 0.08 0.03 0.34 -0.75 4.63 4.33 2pmzN1 ASP 16 HB2 0.06 0.08 -0.03 -0.04 2.71 2.78 2pmzN1 ASP 16 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 2pmzN1 LYS 17 H 0.10 0.19 -0.18 -0.55 8.42 7.97 2pmzN1 LYS 17 HA 0.22 0.05 0.34 -0.75 4.32 4.18 2pmzN1 LYS 17 HB2 0.18 0.07 0.04 -0.04 1.87 2.12 2pmzN1 LYS 17 HB3 0.57 0.00 0.01 -0.04 1.79 2.33 2pmzN1 LYS 17 HG2 0.14 -0.02 0.01 -0.04 1.46 1.55 2pmzN1 LYS 17 HG3 0.11 -0.11 0.01 -0.04 1.46 1.44 2pmzN1 LYS 17 HD2 0.15 0.10 0.04 -0.04 1.69 1.94 2pmzN1 LYS 17 HD3 0.19 -0.02 0.06 -0.04 1.68 1.86 2pmzN1 LYS 17 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 2pmzN1 LYS 17 HE3 0.06 -0.08 -0.05 -0.04 2.99 2.88 2pmzN1 TRP 18 H 0.11 0.38 -0.16 -0.55 7.97 7.75 2pmzN1 TRP 18 HA -0.74 -0.05 0.30 -0.75 4.62 3.38 2pmzN1 TRP 18 HB2 -0.18 0.00 0.09 -0.04 3.23 3.11 2pmzN1 TRP 18 HB3 -0.05 -0.05 0.13 -0.04 3.23 3.22 2pmzN1 TRP 18 HD1 -0.31 0.01 0.02 -0.04 7.22 6.89 2pmzN1 TRP 18 HE1 0.02 0.15 -0.01 -0.04 10.20 10.32 2pmzN1 TRP 18 HE3 0.03 0.02 0.00 -0.04 7.59 7.60 2pmzN1 TRP 18 HZ2 -0.06 0.17 -0.02 -0.04 7.44 7.49 2pmzN1 TRP 18 HZ3 0.03 0.00 0.01 -0.04 7.13 7.13 2pmzN1 TRP 18 HH2 -0.01 0.05 0.02 -0.04 7.19 7.21 2pmzN1 GLN 19 H 0.27 0.21 -0.08 -0.55 8.47 8.33 2pmzN1 GLN 19 HA -0.40 -0.13 0.46 -0.75 4.36 3.53 2pmzN1 GLN 19 HB2 0.08 0.11 0.19 -0.04 2.15 2.49 2pmzN1 GLN 19 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 2pmzN1 GLN 19 HG2 0.05 -0.05 0.05 -0.04 2.40 2.42 2pmzN1 GLN 19 HG3 0.39 0.01 0.08 -0.04 2.39 2.83 2pmzN1 GLN 19 HE21 0.16 0.00 0.01 -0.04 6.97 7.09 2pmzN1 GLN 19 HE22 0.28 -0.02 0.01 -0.04 7.69 7.91 2pmzN1 SER 20 H -0.17 -0.07 0.54 -0.55 8.46 8.22 2pmzN1 SER 20 HA -0.06 -0.04 0.38 -0.75 4.49 4.01 2pmzN1 SER 20 HB2 -0.02 -0.03 0.28 -0.04 3.95 4.13 2pmzN1 SER 20 HB3 0.08 0.27 -0.32 -0.04 3.93 3.92 2pmzN1 PHE 21 H 0.32 0.96 0.42 -0.55 8.34 9.49 2pmzN1 PHE 21 HA -0.07 0.16 0.52 -0.75 4.62 4.47 2pmzN1 PHE 21 HB2 -0.21 -0.13 0.26 -0.04 3.15 3.03 2pmzN1 PHE 21 HB3 -0.03 0.02 0.00 -0.04 3.06 3.01 2pmzN1 PHE 21 HD2 0.00 0.14 0.01 -0.04 7.28 7.39 2pmzN1 PHE 21 HE2 0.05 0.02 -0.24 -0.04 7.38 7.17 2pmzN1 PHE 21 HZ 0.05 -0.00 -0.09 -0.04 7.32 7.24 2pmzN1 ILE 22 H -0.34 0.17 0.12 -0.55 8.25 7.66 2pmzN1 ILE 22 HA -0.07 0.12 0.36 -0.75 4.18 3.83 2pmzN1 ILE 22 HB -0.22 0.07 0.02 -0.04 1.89 1.71 2pmzN1 ILE 22 HG12 -0.41 0.09 -0.13 -0.04 1.49 1.00 2pmzN1 ILE 22 HG13 -1.01 0.06 -0.02 -0.04 1.21 0.20 2pmzN1 ILE 22 HG23 -0.41 0.02 0.04 -0.04 0.93 0.55 2pmzN1 ILE 22 HD13 -0.90 -0.06 0.07 -0.04 0.88 -0.05 2pmzN1 THR 23 H -0.22 -0.12 -0.40 -0.55 8.28 6.99 2pmzN1 THR 23 HA -0.11 0.05 0.26 -0.75 4.39 3.84 2pmzN1 THR 23 HB -0.10 -0.13 0.02 -0.04 4.32 4.07 2pmzN1 THR 23 HG23 -0.06 0.04 -0.13 -0.04 1.22 1.03 2pmzN1 ARG 24 H -0.08 0.52 -0.10 -0.55 8.46 8.24 2pmzN1 ARG 24 HA -0.05 -0.02 0.26 -0.75 4.34 3.77 2pmzN1 ARG 24 HB2 -0.08 0.07 0.15 -0.04 1.90 2.00 2pmzN1 ARG 24 HB3 -0.06 -0.07 -0.09 -0.04 1.80 1.54 2pmzN1 ARG 24 HG2 -0.07 -0.10 0.05 -0.04 1.67 1.50 2pmzN1 ARG 24 HG3 -0.09 0.30 0.22 -0.04 1.67 2.06 2pmzN1 ARG 24 HD2 -0.17 0.03 0.02 -0.04 3.22 3.07 2pmzN1 ARG 24 HD3 -0.09 -0.08 -0.03 -0.04 3.22 2.98 2pmzN1 VAL 25 H -0.04 0.67 -0.16 -0.55 8.24 8.16 2pmzN1 VAL 25 HA -0.02 0.39 0.44 -0.75 4.13 4.19 2pmzN1 VAL 25 HB -0.02 -0.04 0.16 -0.04 2.12 2.19 2pmzN1 VAL 25 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 2pmzN1 VAL 25 HG23 0.03 0.02 0.00 -0.04 0.95 0.96 2pmzN1 ASN 26 H -0.04 0.80 -0.05 -0.55 8.53 8.68 2pmzN1 ASN 26 HA -0.02 -0.07 0.45 -0.75 4.76 4.37 2pmzN1 ASN 26 HB2 -0.05 0.15 0.14 -0.04 2.88 3.08 2pmzN1 ASN 26 HB3 -0.03 -0.12 0.08 -0.04 2.79 2.68 2pmzN1 ASN 26 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 2pmzN1 ASN 26 HD22 -0.01 -0.01 0.07 -0.04 7.74 7.74 2pmzN1 ALA 27 H -0.03 0.49 -0.59 -0.55 8.40 7.72 2pmzN1 ALA 27 HA -0.02 0.05 0.82 -0.75 4.34 4.44 2pmzN1 ALA 27 HB3 -0.03 -0.05 0.09 -0.04 1.41 1.39 2pmzN1 GLY 28 H -0.02 0.31 -0.34 -0.55 8.43 7.84 2pmzN1 GLY 28 HA2 -0.01 -0.08 0.27 -0.51 4.01 3.68 2pmzN1 GLY 28 HA3 -0.02 -0.05 0.69 -0.51 4.01 4.12 2pmzN1 GLU 29 H -0.02 0.03 0.10 -0.55 8.60 8.16 2pmzN1 GLU 29 HA -0.02 -0.14 0.36 -0.75 4.29 3.74 2pmzN1 GLU 29 HB2 -0.04 0.22 -0.57 -0.04 2.09 1.66 2pmzN1 GLU 29 HB3 -0.04 -0.03 -0.19 -0.04 1.99 1.69 2pmzN1 GLU 29 HG2 -0.03 -0.07 0.00 -0.04 2.34 2.20 2pmzN1 GLU 29 HG3 -0.03 0.08 -0.08 -0.04 2.34 2.27 2pmzN1 ASN 30 H -0.01 0.03 0.05 -0.55 8.53 8.05 2pmzN1 ASN 30 HA -0.00 0.15 0.35 -0.75 4.76 4.51 2pmzN1 ASN 30 HB2 -0.00 0.06 0.12 -0.04 2.88 3.02 2pmzN1 ASN 30 HB3 -0.01 -0.09 0.14 -0.04 2.79 2.80 2pmzN1 ASN 30 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2pmzN1 ASN 30 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 2pmzN1 PRO 31 HA 0.03 0.12 0.37 -0.51 4.44 4.45 2pmzN1 PRO 31 HB2 0.04 -0.09 0.09 -0.04 2.28 2.27 2pmzN1 PRO 31 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 2pmzN1 PRO 31 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2pmzN1 PRO 31 HG3 0.03 0.15 0.14 -0.04 2.03 2.30 2pmzN1 PRO 31 HD2 0.01 -0.02 0.18 -0.04 3.68 3.81 2pmzN1 PRO 31 HD3 0.01 0.27 0.20 -0.04 3.65 4.09 2pmzN1 GLY 32 H 0.02 0.07 -0.29 -0.55 8.43 7.68 2pmzN1 GLY 32 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 2pmzN1 GLY 32 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 2pmzN1 LYS 33 H 0.00 0.08 0.01 -0.55 8.42 7.96 2pmzN1 LYS 33 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 2pmzN1 LYS 33 HB2 -0.02 0.07 0.07 -0.04 1.87 1.96 2pmzN1 LYS 33 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2pmzN1 LYS 33 HG2 -0.01 0.03 0.08 -0.04 1.46 1.51 2pmzN1 LYS 33 HG3 -0.00 -0.06 0.11 -0.04 1.46 1.46 2pmzN1 LYS 33 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.66 2pmzN1 LYS 33 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2pmzN1 LYS 33 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2pmzN1 LYS 33 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 2pmzN1 VAL 34 H -0.03 0.49 -0.62 -0.55 8.24 7.53 2pmzN1 VAL 34 HA -0.11 -0.02 0.27 -0.75 4.13 3.51 2pmzN1 VAL 34 HB -0.07 0.13 -0.01 -0.04 2.12 2.13 2pmzN1 VAL 34 HG13 -0.26 -0.02 0.02 -0.04 0.97 0.67 2pmzN1 VAL 34 HG23 -0.05 0.11 -0.27 -0.04 0.95 0.70 2pmzN1 LEU 35 H -0.01 0.94 -0.05 -0.55 8.37 8.69 2pmzN1 LEU 35 HA -0.02 0.07 0.63 -0.75 4.35 4.28 2pmzN1 LEU 35 HB2 0.06 0.12 0.16 -0.04 1.64 1.94 2pmzN1 LEU 35 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.63 2pmzN1 LEU 35 HG 0.20 0.03 -0.06 -0.04 1.64 1.77 2pmzN1 LEU 35 HD13 0.13 -0.04 0.01 -0.04 0.93 1.00 2pmzN1 LEU 35 HD23 0.41 -0.02 -0.02 -0.04 0.89 1.22 2pmzN1 ASP 36 H -0.01 0.13 -0.04 -0.55 8.40 7.94 2pmzN1 ASP 36 HA 0.01 0.11 0.48 -0.75 4.63 4.47 2pmzN1 ASP 36 HB2 -0.01 0.03 0.24 -0.04 2.71 2.92 2pmzN1 ASP 36 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 2pmzN1 ASP 37 H -0.05 1.15 0.10 -0.55 8.40 9.06 2pmzN1 ASP 37 HA -0.04 -0.04 0.33 -0.75 4.63 4.13 2pmzN1 ASP 37 HB2 -0.05 0.01 0.04 -0.04 2.71 2.67 2pmzN1 ASP 37 HB3 -0.10 0.05 -0.07 -0.04 2.70 2.54 2pmzN1 LEU 38 H -0.07 0.17 -1.24 -0.55 8.37 6.69 2pmzN1 LEU 38 HA -0.06 0.08 0.81 -0.75 4.35 4.42 2pmzN1 LEU 38 HB2 -0.32 0.21 -0.05 -0.04 1.64 1.45 2pmzN1 LEU 38 HB3 -0.16 0.00 -0.02 -0.04 1.64 1.42 2pmzN1 LEU 38 HG -0.08 -0.03 0.09 -0.04 1.64 1.58 2pmzN1 LEU 38 HD13 -0.71 -0.01 -0.06 -0.04 0.93 0.12 2pmzN1 LEU 38 HD23 0.20 -0.15 0.06 -0.04 0.89 0.96 2pmzN1 GLY 39 H 0.03 0.05 0.09 -0.55 8.43 8.06 2pmzN1 GLY 39 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 2pmzN1 GLY 39 HA3 0.05 -0.07 0.37 -0.51 4.01 3.85 2pmzN1 VAL 40 H 0.03 0.22 0.18 -0.55 8.24 8.13 2pmzN1 VAL 40 HA 0.05 -0.12 0.47 -0.75 4.13 3.78 2pmzN1 VAL 40 HB 0.07 0.47 -0.09 -0.04 2.12 2.52 2pmzN1 VAL 40 HG13 0.06 -0.04 -0.22 -0.04 0.97 0.74 2pmzN1 VAL 40 HG23 0.16 0.03 -0.07 -0.04 0.95 1.03 2pmzN1 LYS 41 H 0.01 0.00 0.03 -0.55 8.42 7.91 2pmzN1 LYS 41 HA 0.01 0.19 0.59 -0.75 4.32 4.35 2pmzN1 LYS 41 HB2 -0.02 -0.33 0.25 -0.04 1.87 1.73 2pmzN1 LYS 41 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 2pmzN1 LYS 41 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 2pmzN1 LYS 41 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 2pmzN1 LYS 41 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2pmzN1 LYS 41 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2pmzN1 LYS 41 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2pmzN1 LYS 41 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 2pmzN1 ARG 42 H -0.04 -0.01 0.09 -0.55 8.46 7.95 2pmzN1 ARG 42 HA -0.01 0.24 0.46 -0.75 4.34 4.27 2pmzN1 ARG 42 HB2 -0.11 0.11 0.15 -0.04 1.90 2.01 2pmzN1 ARG 42 HB3 -0.17 -0.13 0.13 -0.04 1.80 1.59 2pmzN1 ARG 42 HG2 -0.60 -0.02 0.16 -0.04 1.67 1.17 2pmzN1 ARG 42 HG3 -0.45 -0.33 0.27 -0.04 1.67 1.12 2pmzN1 ARG 42 HD2 -0.05 0.09 0.06 -0.04 3.22 3.28 2pmzN1 ARG 42 HD3 -0.11 0.05 0.06 -0.04 3.22 3.18 2pmzN1 TYR 43 H -0.39 0.10 0.19 -0.55 8.29 7.64 2pmzN1 TYR 43 HA 0.02 0.28 0.82 -0.75 4.56 4.92 2pmzN1 TYR 43 HB2 0.01 0.05 0.02 -0.04 3.06 3.10 2pmzN1 TYR 43 HB3 0.01 0.12 0.00 -0.04 2.98 3.07 2pmzN1 TYR 43 HD2 0.01 0.01 -0.27 -0.04 7.15 6.86 2pmzN1 TYR 43 HE2 0.01 0.05 -0.00 -0.04 6.85 6.86 2pmzN1 CYS 44 H -0.63 0.08 0.13 -0.55 8.50 7.53 2pmzN1 CYS 44 HA 0.05 0.15 0.43 -0.75 4.58 4.45 2pmzN1 CYS 44 HB2 -0.08 0.01 0.04 -0.04 2.97 2.89 2pmzN1 CYS 44 HB3 -0.30 0.11 0.14 -0.04 2.97 2.88 2pmzN1 CYS 45 H -0.06 0.07 -0.38 -0.55 8.50 7.57 2pmzN1 CYS 45 HA -0.05 0.11 0.63 -0.75 4.58 4.52 2pmzN1 CYS 45 HB2 -0.03 -0.05 -0.04 -0.04 2.97 2.80 2pmzN1 CYS 45 HB3 -0.02 0.17 -0.04 -0.04 2.97 3.04 2pmzN1 ARG 46 H 0.05 -0.04 -0.62 -0.55 8.46 7.29 2pmzN1 ARG 46 HA 0.07 0.18 0.53 -0.75 4.34 4.36 2pmzN1 ARG 46 HB2 0.08 0.48 0.26 -0.04 1.90 2.68 2pmzN1 ARG 46 HB3 0.13 -0.10 0.14 -0.04 1.80 1.92 2pmzN1 ARG 46 HG2 0.09 -0.06 -0.00 -0.04 1.67 1.66 2pmzN1 ARG 46 HG3 0.09 0.04 0.01 -0.04 1.67 1.78 2pmzN1 ARG 46 HD2 0.08 0.23 -0.13 -0.04 3.22 3.37 2pmzN1 ARG 46 HD3 0.09 -0.11 -0.08 -0.04 3.22 3.08 2pmzN1 ARG 47 H 0.08 0.52 -0.12 -0.55 8.46 8.38 2pmzN1 ARG 47 HA 0.05 0.07 0.41 -0.75 4.34 4.12 2pmzN1 ARG 47 HB2 0.11 0.11 0.12 -0.04 1.90 2.21 2pmzN1 ARG 47 HB3 0.03 -0.13 0.16 -0.04 1.80 1.81 2pmzN1 ARG 47 HG2 0.04 0.00 -0.02 -0.04 1.67 1.65 2pmzN1 ARG 47 HG3 0.02 -0.00 -0.15 -0.04 1.67 1.50 2pmzN1 ARG 47 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.21 2pmzN1 ARG 47 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 2pmzN1 MET 48 H -0.05 0.16 -0.06 -0.55 8.47 7.98 2pmzN1 MET 48 HA -0.15 0.03 0.25 -0.75 4.52 3.90 2pmzN1 MET 48 HB2 -0.15 0.04 -0.07 -0.04 2.15 1.94 2pmzN1 MET 48 HB3 -0.28 0.07 -0.11 -0.04 2.03 1.67 2pmzN1 MET 48 HG2 -0.24 0.02 0.12 -0.04 2.63 2.48 2pmzN1 MET 48 HG3 -0.28 -0.12 0.08 -0.04 2.56 2.20 2pmzN1 MET 48 HE3 -0.42 0.02 0.06 -0.04 2.10 1.73 2pmzN1 LEU 49 H -0.03 0.13 -0.64 -0.55 8.37 7.28 2pmzN1 LEU 49 HA -0.04 0.06 0.61 -0.75 4.35 4.22 2pmzN1 LEU 49 HB2 0.03 0.09 0.09 -0.04 1.64 1.81 2pmzN1 LEU 49 HB3 0.04 0.01 -0.03 -0.04 1.64 1.63 2pmzN1 LEU 49 HG -0.13 -0.06 -0.08 -0.04 1.64 1.32 2pmzN1 LEU 49 HD13 -0.23 0.03 -0.02 -0.04 0.93 0.66 2pmzN1 LEU 49 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 2pmzN1 LEU 50 H 0.07 0.27 0.12 -0.55 8.37 8.29 2pmzN1 LEU 50 HA 0.12 0.01 0.35 -0.75 4.35 4.07 2pmzN1 LEU 50 HB2 0.06 0.08 0.18 -0.04 1.64 1.92 2pmzN1 LEU 50 HB3 0.06 -0.04 -0.02 -0.04 1.64 1.60 2pmzN1 LEU 50 HG 0.10 0.05 0.15 -0.04 1.64 1.90 2pmzN1 LEU 50 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 2pmzN1 LEU 50 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.92 2pmzN1 SER 51 H 0.05 0.22 -0.43 -0.55 8.46 7.75 2pmzN1 SER 51 HA 0.05 0.19 0.72 -0.75 4.49 4.69 2pmzN1 SER 51 HB2 0.03 -0.03 0.10 -0.04 3.95 4.02 2pmzN1 SER 51 HB3 0.03 -0.04 -0.05 -0.04 3.93 3.83 2pmzN1 HIS 52 H 0.13 0.82 -0.28 -0.55 8.41 8.54 2pmzN1 HIS 52 HA -0.06 -0.01 0.65 -0.75 4.63 4.46 2pmzN1 HIS 52 HB2 -0.16 0.19 0.22 -0.04 3.26 3.47 2pmzN1 HIS 52 HB3 -0.09 0.18 0.28 -0.04 3.20 3.52 2pmzN1 HIS 52 HD2 -1.24 -0.02 -0.05 -0.04 6.97 5.61 2pmzN1 HIS 52 HE1 -0.22 0.08 -0.28 -0.04 7.75 7.29 2pmzN1 VAL 53 H -0.04 0.16 0.17 -0.55 8.24 7.97 2pmzN1 VAL 53 HA -0.08 0.16 0.40 -0.75 4.13 3.86 2pmzN1 VAL 53 HB -0.04 -0.00 -0.07 -0.04 2.12 1.97 2pmzN1 VAL 53 HG13 -0.00 0.04 -0.00 -0.04 0.97 0.96 2pmzN1 VAL 53 HG23 -0.03 -0.03 0.04 -0.04 0.95 0.88 2pmzN1 ASP 54 H -0.38 0.09 -0.07 -0.55 8.40 7.49 2pmzN1 ASP 54 HA -0.15 0.01 0.30 -0.75 4.63 4.03 2pmzN1 ASP 54 HB2 -1.19 0.03 -0.21 -0.04 2.71 1.29 2pmzN1 ASP 54 HB3 -0.27 0.42 0.06 -0.04 2.70 2.87 2pmzN1 ILE 55 H -0.02 0.26 0.04 -0.55 8.25 7.98 2pmzN1 ILE 55 HA 0.01 0.22 0.65 -0.75 4.18 4.31 2pmzN1 ILE 55 HB 0.02 -0.01 0.18 -0.04 1.89 2.04 2pmzN1 ILE 55 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.36 2pmzN1 ILE 55 HG13 0.01 0.05 0.04 -0.04 1.21 1.26 2pmzN1 ILE 55 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.84 2pmzN1 ILE 55 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 2pmzN1 ILE 56 H 0.01 0.10 -0.50 -0.55 8.25 7.31 2pmzN1 ILE 56 HA 0.04 0.17 0.53 -0.75 4.18 4.17 2pmzN1 ILE 56 HB 0.02 -0.15 0.06 -0.04 1.89 1.77 2pmzN1 ILE 56 HG12 0.03 0.04 -0.05 -0.04 1.49 1.47 2pmzN1 ILE 56 HG13 0.05 0.00 -0.01 -0.04 1.21 1.21 2pmzN1 ILE 56 HG23 0.05 0.03 -0.12 -0.04 0.93 0.85 2pmzN1 ILE 56 HD13 0.03 0.02 0.00 -0.04 0.88 0.90 2pmzN1 ASN 57 H 0.07 0.19 -0.16 -0.55 8.53 8.09 2pmzN1 ASN 57 HA 0.09 0.09 0.34 -0.75 4.76 4.52 2pmzN1 ASN 57 HB2 0.08 0.07 0.08 -0.04 2.88 3.06 2pmzN1 ASN 57 HB3 0.08 0.05 0.01 -0.04 2.79 2.88 2pmzN1 ASN 57 HD21 0.17 -0.03 0.03 -0.04 7.03 7.17 2pmzN1 ASN 57 HD22 0.11 0.06 0.05 -0.04 7.74 7.92 2pmzN1 GLU 58 H 0.09 0.07 -0.41 -0.55 8.60 7.80 2pmzN1 GLU 58 HA 0.21 0.20 0.78 -0.75 4.29 4.73 2pmzN1 GLU 58 HB2 0.07 -0.01 0.10 -0.04 2.09 2.21 2pmzN1 GLU 58 HB3 0.09 0.04 -0.03 -0.04 1.99 2.05 2pmzN1 GLU 58 HG2 0.10 0.05 -0.04 -0.04 2.34 2.40 2pmzN1 GLU 58 HG3 0.07 -0.06 -0.06 -0.04 2.34 2.25 2pmzN1 VAL 59 H 0.08 0.24 0.00 -0.55 8.24 8.01 2pmzN1 VAL 59 HA 0.17 0.07 0.23 -0.75 4.13 3.85 2pmzN1 VAL 59 HB 0.07 0.00 0.01 -0.04 2.12 2.15 2pmzN1 VAL 59 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 2pmzN1 VAL 59 HG23 0.03 0.09 0.13 -0.04 0.95 1.16 2pmzN1 ILE 60 H 0.13 0.30 -0.45 -0.55 8.25 7.68 2pmzN1 ILE 60 HA 0.09 -0.05 0.31 -0.75 4.18 3.78 2pmzN1 ILE 60 HB 0.10 0.09 0.08 -0.04 1.89 2.12 2pmzN1 ILE 60 HG12 0.06 -0.01 -0.03 -0.04 1.49 1.46 2pmzN1 ILE 60 HG13 0.09 0.02 -0.27 -0.04 1.21 1.01 2pmzN1 ILE 60 HG23 0.32 -0.19 -0.15 -0.04 0.93 0.87 2pmzN1 ILE 60 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 2pmzN1 HIS 61 H 0.53 0.16 -0.09 -0.55 8.41 8.47 2pmzN1 HIS 61 HA -0.13 -0.04 0.33 -0.75 4.63 4.04 2pmzN1 HIS 61 HB2 -0.28 -0.00 0.13 -0.04 3.26 3.07 2pmzN1 HIS 61 HB3 -0.14 -0.05 0.11 -0.04 3.20 3.08 2pmzN1 HIS 61 HD2 -0.23 -0.04 0.06 -0.04 6.97 6.72 2pmzN1 HIS 61 HE1 -0.00 0.04 0.18 -0.04 7.75 7.93 2pmzN1 TYR 62 H 0.02 0.36 0.52 -0.55 8.29 8.64 2pmzN1 TYR 62 HA -0.01 0.03 0.61 -0.75 4.56 4.43 2pmzN1 TYR 62 HB2 -0.04 0.21 0.05 -0.04 3.06 3.24 2pmzN1 TYR 62 HB3 -0.03 -0.08 -0.00 -0.04 2.98 2.83 2pmzN1 TYR 62 HD2 -0.10 0.08 -0.05 -0.04 7.15 7.04 2pmzN1 TYR 62 HE2 -0.19 -0.05 -0.05 -0.04 6.85 6.52 2pmzN1 THR 63 H 0.13 0.28 0.23 -0.55 8.28 8.37 2pmzN1 THR 63 HA 0.06 0.04 0.39 -0.75 4.39 4.12 2pmzN1 THR 63 HB 0.03 -0.07 0.19 -0.04 4.32 4.44 2pmzN1 THR 63 HG23 0.04 -0.03 -0.21 -0.04 1.22 0.98 2pmzN1 ARG 64 H 0.03 0.13 0.12 -0.55 8.46 8.19 2pmzN1 ARG 64 HA 0.02 0.26 0.78 -0.75 4.34 4.65 2pmzN1 ARG 64 HB2 0.01 0.02 0.07 -0.04 1.90 1.97 2pmzN1 ARG 64 HB3 0.02 0.00 -0.02 -0.04 1.80 1.76 2pmzN1 ARG 64 HG2 0.02 0.03 0.08 -0.04 1.67 1.75 2pmzN1 ARG 64 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2pmzN1 ARG 64 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 2pmzN1 ARG 64 HD3 0.03 -0.11 0.17 -0.04 3.22 3.27