============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 7.563 8.007 -5.679 -99.200 -91.000 HIS 16 0.900 -2.854 9.191 -3.031 -99.200 -91.000 PHE 27 1.000 -0.227 6.138 1.510 -99.200 -91.000 TRP 44 1.040 -5.864 3.076 -8.057 -99.200 -91.000 TRP6 44 1.020 -5.856 4.834 -6.502 -99.200 -91.000 TYR 46 0.840 -9.385 -1.786 1.077 -99.200 -91.000 HIS 49 0.900 -1.406 4.546 7.781 -99.200 -91.000 TRP 57 1.040 -10.483 0.951 -2.124 -99.200 -91.000 TRP6 57 1.020 -10.063 -1.177 -3.022 -99.200 -91.000 PHE 58 1.000 -2.628 0.229 -0.898 -99.200 -91.000 TYR 62 0.840 1.261 7.704 -5.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spkA14 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 1spkA14 GLY 1 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.57 1spkA14 SER 2 H -0.00 0.21 0.07 -0.55 8.46 8.19 1spkA14 SER 2 HA -0.00 0.17 0.93 -0.75 4.49 4.84 1spkA14 SER 2 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.88 1spkA14 SER 2 HB3 -0.00 0.06 -0.08 -0.04 3.93 3.87 1spkA14 SER 3 H -0.00 0.12 0.09 -0.55 8.46 8.12 1spkA14 SER 3 HA -0.00 -0.01 0.36 -0.75 4.49 4.08 1spkA14 SER 3 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1spkA14 SER 3 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.83 1spkA14 GLY 4 H -0.00 0.20 -0.03 -0.55 8.43 8.05 1spkA14 GLY 4 HA2 0.00 0.10 0.58 -0.51 4.01 4.18 1spkA14 GLY 4 HA3 0.00 0.07 0.14 -0.51 4.01 3.70 1spkA14 SER 5 H 0.00 0.24 0.00 -0.55 8.46 8.16 1spkA14 SER 5 HA 0.00 0.17 0.78 -0.75 4.49 4.69 1spkA14 SER 5 HB2 0.00 -0.00 0.08 -0.04 3.95 4.00 1spkA14 SER 5 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 1spkA14 SER 6 H 0.00 0.27 -0.14 -0.55 8.46 8.05 1spkA14 SER 6 HA 0.01 0.07 0.63 -0.75 4.49 4.44 1spkA14 SER 6 HB2 0.01 -0.02 -0.28 -0.04 3.95 3.61 1spkA14 SER 6 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 1spkA14 GLY 7 H 0.01 0.02 0.05 -0.55 8.43 7.96 1spkA14 GLY 7 HA2 0.01 0.20 0.28 -0.51 4.01 4.00 1spkA14 GLY 7 HA3 0.00 0.20 0.90 -0.51 4.01 4.60 1spkA14 GLN 8 H 0.01 -0.04 0.08 -0.55 8.47 7.97 1spkA14 GLN 8 HA -0.01 0.07 0.35 -0.75 4.36 4.02 1spkA14 GLN 8 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 1spkA14 GLN 8 HB3 0.00 0.07 -0.06 -0.04 2.02 2.00 1spkA14 GLN 8 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1spkA14 GLN 8 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 1spkA14 GLN 8 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.93 1spkA14 GLN 8 HE22 -0.02 0.03 0.03 -0.04 7.69 7.69 1spkA14 LYS 9 H -0.03 0.14 0.24 -0.55 8.42 8.22 1spkA14 LYS 9 HA -0.06 0.28 1.11 -0.75 4.32 4.91 1spkA14 LYS 9 HB2 -0.05 -0.07 0.11 -0.04 1.87 1.82 1spkA14 LYS 9 HB3 -0.07 0.03 0.04 -0.04 1.79 1.75 1spkA14 LYS 9 HG2 -0.04 0.16 -0.23 -0.04 1.46 1.32 1spkA14 LYS 9 HG3 -0.03 -0.00 -0.06 -0.04 1.46 1.33 1spkA14 LYS 9 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.49 1spkA14 LYS 9 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.49 1spkA14 LYS 9 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1spkA14 LYS 9 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 1spkA14 VAL 10 H -0.13 0.53 0.35 -0.55 8.24 8.44 1spkA14 VAL 10 HA -0.09 0.20 1.09 -0.75 4.13 4.58 1spkA14 VAL 10 HB -0.11 0.02 -0.11 -0.04 2.12 1.88 1spkA14 VAL 10 HG13 -0.00 -0.04 -0.42 -0.04 0.97 0.47 1spkA14 VAL 10 HG23 -0.21 -0.00 -0.12 -0.04 0.95 0.58 1spkA14 LYS 11 H -0.13 0.67 0.32 -0.55 8.42 8.73 1spkA14 LYS 11 HA -0.21 0.32 1.09 -0.75 4.32 4.76 1spkA14 LYS 11 HB2 -0.12 0.03 -0.04 -0.04 1.87 1.70 1spkA14 LYS 11 HB3 -0.11 -0.05 0.02 -0.04 1.79 1.61 1spkA14 LYS 11 HG2 -0.14 -0.04 -0.47 -0.04 1.46 0.76 1spkA14 LYS 11 HG3 -0.13 0.08 -0.05 -0.04 1.46 1.31 1spkA14 LYS 11 HD2 -0.09 -0.06 -0.06 -0.04 1.69 1.44 1spkA14 LYS 11 HD3 -0.10 -0.03 -0.08 -0.04 1.68 1.43 1spkA14 LYS 11 HE2 -0.08 -0.06 0.03 -0.04 2.99 2.85 1spkA14 LYS 11 HE3 -0.09 0.31 0.08 -0.04 2.99 3.24 1spkA14 THR 12 H -0.27 0.46 0.13 -0.55 8.28 8.05 1spkA14 THR 12 HA -0.19 0.26 0.76 -0.75 4.39 4.46 1spkA14 THR 12 HB 0.01 0.21 0.05 -0.04 4.32 4.54 1spkA14 THR 12 HG23 -0.86 -0.02 -0.13 -0.04 1.22 0.16 1spkA14 ILE 13 H -0.24 0.34 0.10 -0.55 8.25 7.91 1spkA14 ILE 13 HA -0.33 0.14 0.76 -0.75 4.18 4.00 1spkA14 ILE 13 HB -0.88 -0.02 0.08 -0.04 1.89 1.02 1spkA14 ILE 13 HG12 -0.27 0.01 -0.18 -0.04 1.49 1.01 1spkA14 ILE 13 HG13 -0.80 -0.00 -0.11 -0.04 1.21 0.26 1spkA14 ILE 13 HG23 -0.25 0.02 -0.11 -0.04 0.93 0.55 1spkA14 ILE 13 HD13 -0.23 0.01 -0.04 -0.04 0.88 0.58 1spkA14 PHE 14 H -0.11 0.23 0.04 -0.55 8.34 7.95 1spkA14 PHE 14 HA -0.08 0.16 0.72 -0.75 4.62 4.66 1spkA14 PHE 14 HB2 -0.66 -0.03 0.01 -0.04 3.15 2.43 1spkA14 PHE 14 HB3 -0.33 0.08 0.06 -0.04 3.06 2.83 1spkA14 PHE 14 HD2 -0.27 -0.01 0.04 -0.04 7.28 7.00 1spkA14 PHE 14 HE2 -0.09 -0.01 -0.01 -0.04 7.38 7.22 1spkA14 PHE 14 HZ -0.07 -0.03 -0.02 -0.04 7.32 7.16 1spkA14 PRO 15 HA 0.21 0.08 0.48 -0.51 4.44 4.70 1spkA14 PRO 15 HB2 0.08 0.02 0.04 -0.04 2.28 2.38 1spkA14 PRO 15 HB3 0.09 -0.08 0.17 -0.04 2.02 2.17 1spkA14 PRO 15 HG2 0.08 0.05 0.09 -0.04 2.03 2.21 1spkA14 PRO 15 HG3 0.08 0.04 0.11 -0.04 2.03 2.22 1spkA14 PRO 15 HD2 0.13 0.14 0.23 -0.04 3.68 4.14 1spkA14 PRO 15 HD3 0.17 0.17 0.21 -0.04 3.65 4.16 1spkA14 HIS 16 H -0.09 0.28 0.06 -0.55 8.41 8.11 1spkA14 HIS 16 HA 0.07 0.07 0.58 -0.75 4.63 4.59 1spkA14 HIS 16 HB2 0.44 0.13 -0.23 -0.04 3.26 3.56 1spkA14 HIS 16 HB3 -0.37 -0.01 0.07 -0.04 3.20 2.85 1spkA14 HIS 16 HD2 0.09 -0.00 0.06 -0.04 6.97 7.07 1spkA14 HIS 16 HE1 0.31 -0.03 -0.01 -0.04 7.75 7.98 1spkA14 THR 17 H -0.10 0.13 0.10 -0.55 8.28 7.86 1spkA14 THR 17 HA -0.16 -0.02 0.58 -0.75 4.39 4.03 1spkA14 THR 17 HB -0.08 0.05 0.13 -0.04 4.32 4.38 1spkA14 THR 17 HG23 -0.05 -0.01 0.01 -0.04 1.22 1.13 1spkA14 ALA 18 H -0.12 -0.00 0.18 -0.55 8.40 7.91 1spkA14 ALA 18 HA -0.11 0.19 0.69 -0.75 4.34 4.36 1spkA14 ALA 18 HB3 -0.02 0.06 -0.61 -0.04 1.41 0.80 1spkA14 GLY 19 H -0.06 -0.07 0.06 -0.55 8.43 7.81 1spkA14 GLY 19 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 1spkA14 GLY 19 HA3 -0.02 0.02 0.30 -0.51 4.01 3.81 1spkA14 ASN 20 H 0.00 0.10 0.13 -0.55 8.53 8.21 1spkA14 ASN 20 HA 0.01 -0.02 0.41 -0.75 4.76 4.40 1spkA14 ASN 20 HB2 -0.00 -0.02 -0.39 -0.04 2.88 2.43 1spkA14 ASN 20 HB3 0.00 -0.02 0.32 -0.04 2.79 3.06 1spkA14 ASN 20 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.90 1spkA14 ASN 20 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1spkA14 ASN 21 H 0.01 0.46 -0.04 -0.55 8.53 8.41 1spkA14 ASN 21 HA 0.03 -0.08 0.37 -0.75 4.76 4.32 1spkA14 ASN 21 HB2 0.02 0.28 0.09 -0.04 2.88 3.23 1spkA14 ASN 21 HB3 0.06 -0.25 0.01 -0.04 2.79 2.57 1spkA14 ASN 21 HD21 0.01 -0.02 0.04 -0.04 7.03 7.01 1spkA14 ASN 21 HD22 0.01 0.04 0.10 -0.04 7.74 7.85 1spkA14 LYS 22 H 0.06 -0.05 0.28 -0.55 8.42 8.16 1spkA14 LYS 22 HA 0.08 0.30 0.95 -0.75 4.32 4.89 1spkA14 LYS 22 HB2 0.07 0.02 0.12 -0.04 1.87 2.04 1spkA14 LYS 22 HB3 0.05 0.08 0.06 -0.04 1.79 1.94 1spkA14 LYS 22 HG2 0.05 -0.01 0.07 -0.04 1.46 1.52 1spkA14 LYS 22 HG3 0.08 -0.06 -0.01 -0.04 1.46 1.43 1spkA14 LYS 22 HD2 0.09 -0.02 -0.08 -0.04 1.69 1.64 1spkA14 LYS 22 HD3 0.09 0.03 -0.03 -0.04 1.68 1.73 1spkA14 LYS 22 HE2 0.05 0.00 -0.00 -0.04 2.99 3.00 1spkA14 LYS 22 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1spkA14 THR 23 H 0.10 -0.07 0.18 -0.55 8.28 7.94 1spkA14 THR 23 HA 0.32 0.16 0.56 -0.75 4.39 4.67 1spkA14 THR 23 HB 0.07 0.03 0.11 -0.04 4.32 4.49 1spkA14 THR 23 HG23 0.05 -0.00 0.07 -0.04 1.22 1.29 1spkA14 LEU 24 H 0.16 0.06 -0.39 -0.55 8.37 7.65 1spkA14 LEU 24 HA 0.40 0.26 1.01 -0.75 4.35 5.26 1spkA14 LEU 24 HB2 0.12 -0.01 -0.02 -0.04 1.64 1.68 1spkA14 LEU 24 HB3 0.26 0.13 -0.02 -0.04 1.64 1.97 1spkA14 LEU 24 HG 0.13 -0.18 -0.26 -0.04 1.64 1.29 1spkA14 LEU 24 HD13 0.12 0.01 -0.02 -0.04 0.93 0.99 1spkA14 LEU 24 HD23 0.39 0.05 -0.05 -0.04 0.89 1.25 1spkA14 LEU 25 H 0.43 0.35 0.06 -0.55 8.37 8.67 1spkA14 LEU 25 HA 0.20 0.17 0.64 -0.75 4.35 4.60 1spkA14 LEU 25 HB2 0.35 -0.13 -0.17 -0.04 1.64 1.65 1spkA14 LEU 25 HB3 0.58 0.03 -0.20 -0.04 1.64 2.01 1spkA14 LEU 25 HG 0.39 0.02 -0.16 -0.04 1.64 1.85 1spkA14 LEU 25 HD13 0.11 -0.01 -0.36 -0.04 0.93 0.64 1spkA14 LEU 25 HD23 0.13 0.02 -0.16 -0.04 0.89 0.85 1spkA14 SER 26 H 0.12 0.18 0.06 -0.55 8.46 8.28 1spkA14 SER 26 HA -0.20 0.37 0.96 -0.75 4.49 4.87 1spkA14 SER 26 HB2 -0.05 -0.10 0.09 -0.04 3.95 3.85 1spkA14 SER 26 HB3 -0.02 0.01 -0.11 -0.04 3.93 3.77 1spkA14 PHE 27 H -0.51 0.42 0.17 -0.55 8.34 7.87 1spkA14 PHE 27 HA 0.25 0.11 0.58 -0.75 4.62 4.80 1spkA14 PHE 27 HB2 0.03 -0.00 0.01 -0.04 3.15 3.15 1spkA14 PHE 27 HB3 0.21 0.03 -0.26 -0.04 3.06 3.01 1spkA14 PHE 27 HD2 0.08 -0.07 -0.59 -0.04 7.28 6.67 1spkA14 PHE 27 HE2 0.17 0.09 -0.14 -0.04 7.38 7.46 1spkA14 PHE 27 HZ 0.19 -0.01 -0.10 -0.04 7.32 7.35 1spkA14 ALA 28 H 0.30 0.19 0.13 -0.55 8.40 8.48 1spkA14 ALA 28 HA 0.16 0.12 0.95 -0.75 4.34 4.81 1spkA14 ALA 28 HB3 0.09 0.02 -0.00 -0.04 1.41 1.48 1spkA14 GLN 29 H 0.11 0.09 0.03 -0.55 8.47 8.16 1spkA14 GLN 29 HA 0.06 0.07 0.09 -0.75 4.36 3.83 1spkA14 GLN 29 HB2 0.07 -0.06 -0.16 -0.04 2.15 1.96 1spkA14 GLN 29 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 1spkA14 GLN 29 HG2 -0.06 0.11 -0.28 -0.04 2.40 2.13 1spkA14 GLN 29 HG3 -0.10 -0.03 -0.57 -0.04 2.39 1.65 1spkA14 GLN 29 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 1spkA14 GLN 29 HE22 0.03 -0.05 0.01 -0.04 7.69 7.64 1spkA14 GLY 30 H -0.08 0.48 0.20 -0.55 8.43 8.48 1spkA14 GLY 30 HA2 -0.08 0.03 0.38 -0.51 4.01 3.83 1spkA14 GLY 30 HA3 -0.04 0.11 0.73 -0.51 4.01 4.30 1spkA14 ASP 31 H -0.03 0.49 -0.28 -0.55 8.40 8.03 1spkA14 ASP 31 HA -0.08 0.02 0.34 -0.75 4.63 4.16 1spkA14 ASP 31 HB2 -0.17 0.02 0.05 -0.04 2.71 2.56 1spkA14 ASP 31 HB3 -0.31 -0.02 -0.01 -0.04 2.70 2.32 1spkA14 VAL 32 H -0.17 0.12 0.24 -0.55 8.24 7.88 1spkA14 VAL 32 HA -0.24 0.36 1.15 -0.75 4.13 4.64 1spkA14 VAL 32 HB -0.11 -0.06 0.16 -0.04 2.12 2.07 1spkA14 VAL 32 HG13 -0.11 0.00 -0.07 -0.04 0.97 0.75 1spkA14 VAL 32 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 1spkA14 LEU 33 H -0.29 0.56 0.30 -0.55 8.37 8.39 1spkA14 LEU 33 HA -0.25 0.27 1.06 -0.75 4.35 4.67 1spkA14 LEU 33 HB2 -0.54 -0.01 -0.18 -0.04 1.64 0.87 1spkA14 LEU 33 HB3 -0.37 0.00 -0.25 -0.04 1.64 0.98 1spkA14 LEU 33 HG -0.62 -0.06 -0.50 -0.04 1.64 0.41 1spkA14 LEU 33 HD13 -1.20 0.00 -0.29 -0.04 0.93 -0.59 1spkA14 LEU 33 HD23 -0.66 -0.01 -0.29 -0.04 0.89 -0.10 1spkA14 THR 34 H -0.11 0.61 0.30 -0.55 8.28 8.53 1spkA14 THR 34 HA -0.06 0.22 0.91 -0.75 4.39 4.71 1spkA14 THR 34 HB -0.04 -0.09 0.16 -0.04 4.32 4.30 1spkA14 THR 34 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.20 1spkA14 LEU 35 H -0.01 0.62 0.22 -0.55 8.37 8.66 1spkA14 LEU 35 HA 0.07 0.20 0.68 -0.75 4.35 4.54 1spkA14 LEU 35 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 1spkA14 LEU 35 HB3 0.06 0.03 -0.02 -0.04 1.64 1.67 1spkA14 LEU 35 HG 0.14 -0.01 -0.13 -0.04 1.64 1.59 1spkA14 LEU 35 HD13 0.02 -0.04 -0.29 -0.04 0.93 0.59 1spkA14 LEU 35 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 1spkA14 LEU 36 H 0.06 0.11 0.10 -0.55 8.37 8.10 1spkA14 LEU 36 HA 0.03 0.23 0.90 -0.75 4.35 4.75 1spkA14 LEU 36 HB2 0.13 -0.07 0.00 -0.04 1.64 1.65 1spkA14 LEU 36 HB3 0.06 0.01 -0.03 -0.04 1.64 1.64 1spkA14 LEU 36 HG -0.02 -0.00 -0.29 -0.04 1.64 1.29 1spkA14 LEU 36 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.76 1spkA14 LEU 36 HD23 0.01 0.03 -0.16 -0.04 0.89 0.72 1spkA14 ILE 37 H 0.08 0.04 0.14 -0.55 8.25 7.96 1spkA14 ILE 37 HA 0.04 0.25 0.87 -0.75 4.18 4.59 1spkA14 ILE 37 HB 0.06 -0.06 0.07 -0.04 1.89 1.92 1spkA14 ILE 37 HG12 0.04 -0.06 0.09 -0.04 1.49 1.52 1spkA14 ILE 37 HG13 0.08 0.10 0.19 -0.04 1.21 1.54 1spkA14 ILE 37 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1spkA14 ILE 37 HD13 0.18 0.03 -0.15 -0.04 0.88 0.90 1spkA14 PRO 38 HA 0.04 0.11 0.49 -0.51 4.44 4.57 1spkA14 PRO 38 HB2 0.03 0.02 0.04 -0.04 2.28 2.32 1spkA14 PRO 38 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1spkA14 PRO 38 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 1spkA14 PRO 38 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 1spkA14 PRO 38 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 1spkA14 PRO 38 HD3 0.03 0.27 0.29 -0.04 3.65 4.21 1spkA14 GLU 39 H 0.06 -0.02 -0.28 -0.55 8.60 7.81 1spkA14 GLU 39 HA 0.05 0.21 0.75 -0.75 4.29 4.55 1spkA14 GLU 39 HB2 0.05 -0.02 0.04 -0.04 2.09 2.12 1spkA14 GLU 39 HB3 0.08 0.01 -0.07 -0.04 1.99 1.96 1spkA14 GLU 39 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 1spkA14 GLU 39 HG3 0.05 -0.07 0.14 -0.04 2.34 2.42 1spkA14 GLU 40 H 0.08 0.19 0.18 -0.55 8.60 8.49 1spkA14 GLU 40 HA 0.17 0.21 0.99 -0.75 4.29 4.91 1spkA14 GLU 40 HB2 0.12 0.11 -0.28 -0.04 2.09 2.00 1spkA14 GLU 40 HB3 0.09 0.10 -0.17 -0.04 1.99 1.97 1spkA14 GLU 40 HG2 0.07 -0.02 0.11 -0.04 2.34 2.46 1spkA14 GLU 40 HG3 0.08 -0.24 0.01 -0.04 2.34 2.15 1spkA14 LYS 41 H 0.30 0.51 0.08 -0.55 8.42 8.75 1spkA14 LYS 41 HA -0.01 0.07 0.45 -0.75 4.32 4.08 1spkA14 LYS 41 HB2 0.07 0.02 0.01 -0.04 1.87 1.93 1spkA14 LYS 41 HB3 -0.21 -0.03 0.15 -0.04 1.79 1.67 1spkA14 LYS 41 HG2 -0.27 -0.00 -0.02 -0.04 1.46 1.13 1spkA14 LYS 41 HG3 -1.30 0.01 -0.03 -0.04 1.46 0.10 1spkA14 LYS 41 HD2 -0.62 0.01 -0.02 -0.04 1.69 1.01 1spkA14 LYS 41 HD3 -0.49 -0.01 -0.01 -0.04 1.68 1.14 1spkA14 LYS 41 HE2 -0.16 0.03 -0.17 -0.04 2.99 2.64 1spkA14 LYS 41 HE3 -0.20 -0.01 -0.04 -0.04 2.99 2.71 1spkA14 ASP 42 H 0.05 0.71 0.21 -0.55 8.40 8.83 1spkA14 ASP 42 HA 0.05 0.04 0.33 -0.75 4.63 4.29 1spkA14 ASP 42 HB2 -0.01 0.14 -0.18 -0.04 2.71 2.63 1spkA14 ASP 42 HB3 0.04 -0.00 0.26 -0.04 2.70 2.96 1spkA14 GLY 43 H 0.11 0.11 -0.35 -0.55 8.43 7.75 1spkA14 GLY 43 HA2 0.08 0.01 0.28 -0.51 4.01 3.88 1spkA14 GLY 43 HA3 0.13 0.21 0.77 -0.51 4.01 4.62 1spkA14 TRP 44 H 0.48 0.46 -0.54 -0.55 7.97 7.82 1spkA14 TRP 44 HA 0.04 -0.09 0.57 -0.75 4.62 4.39 1spkA14 TRP 44 HB2 -0.00 0.09 0.04 -0.04 3.23 3.32 1spkA14 TRP 44 HB3 0.16 0.04 -0.08 -0.04 3.23 3.31 1spkA14 TRP 44 HD1 -0.02 0.12 -0.03 -0.04 7.22 7.25 1spkA14 TRP 44 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 1spkA14 TRP 44 HE3 0.21 -0.04 -0.51 -0.04 7.59 7.21 1spkA14 TRP 44 HZ2 -0.06 0.00 -0.03 -0.04 7.44 7.31 1spkA14 TRP 44 HZ3 0.21 0.25 -0.16 -0.04 7.13 7.39 1spkA14 TRP 44 HH2 0.04 0.02 -0.03 -0.04 7.19 7.18 1spkA14 LEU 45 H -0.14 0.95 0.45 -0.55 8.37 9.08 1spkA14 LEU 45 HA 0.09 0.10 1.02 -0.75 4.35 4.80 1spkA14 LEU 45 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 1spkA14 LEU 45 HB3 0.03 0.10 -0.04 -0.04 1.64 1.69 1spkA14 LEU 45 HG 0.09 -0.02 -0.26 -0.04 1.64 1.41 1spkA14 LEU 45 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.92 1spkA14 LEU 45 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1spkA14 TYR 46 H -0.04 0.20 0.23 -0.55 8.29 8.13 1spkA14 TYR 46 HA -0.71 0.32 1.00 -0.75 4.56 4.41 1spkA14 TYR 46 HB2 -0.89 -0.05 0.06 -0.04 3.06 2.14 1spkA14 TYR 46 HB3 -0.37 -0.14 0.07 -0.04 2.98 2.51 1spkA14 TYR 46 HD2 -1.43 -0.09 -0.06 -0.04 7.15 5.53 1spkA14 TYR 46 HE2 -0.73 -0.03 -0.20 -0.04 6.85 5.85 1spkA14 GLY 47 H -0.75 0.41 0.26 -0.55 8.43 7.81 1spkA14 GLY 47 HA2 -0.05 0.03 0.49 -0.51 4.01 3.97 1spkA14 GLY 47 HA3 0.09 0.02 0.13 -0.51 4.01 3.74 1spkA14 GLU 48 H -0.08 0.63 0.32 -0.55 8.60 8.93 1spkA14 GLU 48 HA -0.10 0.17 0.96 -0.75 4.29 4.56 1spkA14 GLU 48 HB2 -0.05 0.01 -0.09 -0.04 2.09 1.91 1spkA14 GLU 48 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.93 1spkA14 GLU 48 HG2 0.00 0.11 -0.29 -0.04 2.34 2.12 1spkA14 GLU 48 HG3 -0.02 0.03 -0.26 -0.04 2.34 2.05 1spkA14 HIS 49 H 0.07 0.49 0.09 -0.55 8.41 8.51 1spkA14 HIS 49 HA -0.08 0.17 0.68 -0.75 4.63 4.65 1spkA14 HIS 49 HB2 0.01 0.13 0.10 -0.04 3.26 3.47 1spkA14 HIS 49 HB3 0.00 -0.23 0.20 -0.04 3.20 3.13 1spkA14 HIS 49 HD2 0.21 0.05 -0.18 -0.04 6.97 7.01 1spkA14 HIS 49 HE1 0.03 0.06 -0.06 -0.04 7.75 7.73 1spkA14 ASP 50 H -0.06 0.36 0.23 -0.55 8.40 8.39 1spkA14 ASP 50 HA 0.05 0.16 0.60 -0.75 4.63 4.69 1spkA14 ASP 50 HB2 -0.05 0.18 0.22 -0.04 2.71 3.01 1spkA14 ASP 50 HB3 0.01 -0.05 0.29 -0.04 2.70 2.91 1spkA14 THR 51 H 0.18 0.08 -0.76 -0.55 8.28 7.22 1spkA14 THR 51 HA 0.03 0.20 0.62 -0.75 4.39 4.48 1spkA14 THR 51 HB -0.52 -0.14 0.05 -0.04 4.32 3.67 1spkA14 THR 51 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.11 1spkA14 THR 52 H -0.34 0.12 0.13 -0.55 8.28 7.64 1spkA14 THR 52 HA -0.07 0.17 0.53 -0.75 4.39 4.27 1spkA14 THR 52 HB -0.07 0.07 0.15 -0.04 4.32 4.43 1spkA14 THR 52 HG23 -0.27 0.02 0.08 -0.04 1.22 1.01 1spkA14 LYS 53 H 0.01 -0.05 -0.23 -0.55 8.42 7.60 1spkA14 LYS 53 HA 0.02 0.16 0.32 -0.75 4.32 4.07 1spkA14 LYS 53 HB2 0.00 0.22 0.21 -0.04 1.87 2.26 1spkA14 LYS 53 HB3 0.01 -0.04 0.15 -0.04 1.79 1.86 1spkA14 LYS 53 HG2 -0.00 0.09 -0.61 -0.04 1.46 0.90 1spkA14 LYS 53 HG3 -0.00 -0.00 -0.14 -0.04 1.46 1.28 1spkA14 LYS 53 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1spkA14 LYS 53 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.54 1spkA14 LYS 53 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1spkA14 LYS 53 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1spkA14 ALA 54 H 0.00 -0.13 -0.48 -0.55 8.40 7.25 1spkA14 ALA 54 HA 0.01 0.21 0.81 -0.75 4.34 4.61 1spkA14 ALA 54 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 1spkA14 ARG 55 H -0.01 0.21 0.20 -0.55 8.46 8.31 1spkA14 ARG 55 HA -0.13 0.09 1.13 -0.75 4.34 4.67 1spkA14 ARG 55 HB2 -0.13 -0.06 0.13 -0.04 1.90 1.79 1spkA14 ARG 55 HB3 -0.78 0.15 0.14 -0.04 1.80 1.26 1spkA14 ARG 55 HG2 -0.17 0.00 -0.35 -0.04 1.67 1.11 1spkA14 ARG 55 HG3 -0.08 -0.15 -0.25 -0.04 1.67 1.15 1spkA14 ARG 55 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1spkA14 ARG 55 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 1spkA14 GLY 56 H -0.18 0.17 0.12 -0.55 8.43 7.99 1spkA14 GLY 56 HA2 0.08 0.30 0.67 -0.51 4.01 4.55 1spkA14 GLY 56 HA3 0.16 -0.04 -0.01 -0.51 4.01 3.61 1spkA14 TRP 57 H 0.48 0.34 0.11 -0.55 7.97 8.36 1spkA14 TRP 57 HA 0.24 0.19 0.97 -0.75 4.62 5.26 1spkA14 TRP 57 HB2 0.16 0.28 0.24 -0.04 3.23 3.86 1spkA14 TRP 57 HB3 0.25 -0.07 -0.01 -0.04 3.23 3.37 1spkA14 TRP 57 HD1 0.15 0.11 0.07 -0.04 7.22 7.51 1spkA14 TRP 57 HE1 -0.08 -0.01 -0.05 -0.04 10.20 10.02 1spkA14 TRP 57 HE3 0.14 0.01 -0.23 -0.04 7.59 7.46 1spkA14 TRP 57 HZ2 -0.43 0.00 -0.06 -0.04 7.44 6.91 1spkA14 TRP 57 HZ3 -0.01 -0.09 -0.15 -0.04 7.13 6.85 1spkA14 TRP 57 HH2 -0.21 -0.02 -0.08 -0.04 7.19 6.84 1spkA14 PHE 58 H -0.06 0.59 0.27 -0.55 8.34 8.59 1spkA14 PHE 58 HA 0.26 0.19 0.79 -0.75 4.62 5.10 1spkA14 PHE 58 HB2 0.15 0.07 -0.13 -0.04 3.15 3.20 1spkA14 PHE 58 HB3 0.41 0.00 -0.25 -0.04 3.06 3.18 1spkA14 PHE 58 HD2 0.04 -0.05 -0.52 -0.04 7.28 6.71 1spkA14 PHE 58 HE2 -0.10 -0.06 -0.37 -0.04 7.38 6.81 1spkA14 PHE 58 HZ -0.06 0.12 -0.62 -0.04 7.32 6.71 1spkA14 PRO 59 HA -0.94 0.05 0.57 -0.51 4.44 3.60 1spkA14 PRO 59 HB2 -0.53 -0.09 0.04 -0.04 2.28 1.67 1spkA14 PRO 59 HB3 -1.51 0.10 0.06 -0.04 2.02 0.63 1spkA14 PRO 59 HG2 -1.25 0.03 0.10 -0.04 2.03 0.87 1spkA14 PRO 59 HG3 -1.51 0.10 0.07 -0.04 2.03 0.65 1spkA14 PRO 59 HD2 -0.29 0.16 0.15 -0.04 3.68 3.65 1spkA14 PRO 59 HD3 -1.05 0.20 0.18 -0.04 3.65 2.94 1spkA14 SER 60 H -0.11 0.39 0.22 -0.55 8.46 8.42 1spkA14 SER 60 HA 0.17 0.05 0.24 -0.75 4.49 4.19 1spkA14 SER 60 HB2 0.07 -0.02 0.06 -0.04 3.95 4.02 1spkA14 SER 60 HB3 0.06 0.18 0.15 -0.04 3.93 4.28 1spkA14 SER 61 H -0.06 -0.06 -0.63 -0.55 8.46 7.16 1spkA14 SER 61 HA 0.05 0.15 0.46 -0.75 4.49 4.40 1spkA14 SER 61 HB2 -0.00 -0.08 0.02 -0.04 3.95 3.85 1spkA14 SER 61 HB3 0.16 0.03 -0.10 -0.04 3.93 3.98 1spkA14 TYR 62 H 0.17 0.54 -0.16 -0.55 8.29 8.29 1spkA14 TYR 62 HA 0.14 0.06 0.53 -0.75 4.56 4.53 1spkA14 TYR 62 HB2 -0.08 0.15 0.14 -0.04 3.06 3.23 1spkA14 TYR 62 HB3 0.11 -0.03 0.07 -0.04 2.98 3.09 1spkA14 TYR 62 HD2 0.04 -0.05 -0.16 -0.04 7.15 6.95 1spkA14 TYR 62 HE2 0.01 0.05 -0.00 -0.04 6.85 6.87 1spkA14 THR 63 H 0.06 0.42 -0.83 -0.55 8.28 7.38 1spkA14 THR 63 HA -0.12 0.10 0.63 -0.75 4.39 4.25 1spkA14 THR 63 HB -0.16 -0.05 -0.24 -0.04 4.32 3.83 1spkA14 THR 63 HG23 -0.36 -0.03 -0.51 -0.04 1.22 0.28 1spkA14 LYS 64 H -0.11 0.52 0.25 -0.55 8.42 8.52 1spkA14 LYS 64 HA -0.03 0.20 0.94 -0.75 4.32 4.67 1spkA14 LYS 64 HB2 -0.09 0.00 -0.00 -0.04 1.87 1.74 1spkA14 LYS 64 HB3 -0.06 0.01 0.09 -0.04 1.79 1.78 1spkA14 LYS 64 HG2 -0.07 0.22 -0.58 -0.04 1.46 0.99 1spkA14 LYS 64 HG3 -0.14 -0.03 -0.19 -0.04 1.46 1.06 1spkA14 LYS 64 HD2 -0.11 -0.03 -0.05 -0.04 1.69 1.46 1spkA14 LYS 64 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1spkA14 LYS 64 HE2 -0.03 0.01 0.05 -0.04 2.99 2.98 1spkA14 LYS 64 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.99 1spkA14 LEU 65 H -0.03 0.14 0.17 -0.55 8.37 8.11 1spkA14 LEU 65 HA -0.03 0.10 0.74 -0.75 4.35 4.40 1spkA14 LEU 65 HB2 -0.01 -0.03 0.19 -0.04 1.64 1.75 1spkA14 LEU 65 HB3 -0.01 0.11 0.09 -0.04 1.64 1.79 1spkA14 LEU 65 HG 0.00 -0.03 -0.06 -0.04 1.64 1.51 1spkA14 LEU 65 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1spkA14 LEU 65 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1spkA14 LEU 66 H -0.05 0.41 0.36 -0.55 8.37 8.54 1spkA14 LEU 66 HA -0.05 0.08 0.38 -0.75 4.35 4.00 1spkA14 LEU 66 HB2 -0.04 0.02 0.09 -0.04 1.64 1.67 1spkA14 LEU 66 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.54 1spkA14 LEU 66 HG -0.07 0.04 -0.31 -0.04 1.64 1.26 1spkA14 LEU 66 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.72 1spkA14 LEU 66 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 1spkA14 SER 67 H -0.03 0.14 0.01 -0.55 8.46 8.03 1spkA14 SER 67 HA -0.02 0.10 0.64 -0.75 4.49 4.45 1spkA14 SER 67 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 1spkA14 SER 67 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 1spkA14 GLY 68 H -0.02 0.28 0.09 -0.55 8.43 8.23 1spkA14 GLY 68 HA2 -0.02 0.14 0.48 -0.51 4.01 4.10 1spkA14 GLY 68 HA3 -0.02 0.06 0.30 -0.51 4.01 3.84 1spkA14 PRO 69 HA -0.01 0.13 0.48 -0.51 4.44 4.52 1spkA14 PRO 69 HB2 -0.01 0.03 0.21 -0.04 2.28 2.47 1spkA14 PRO 69 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1spkA14 PRO 69 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 1spkA14 PRO 69 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1spkA14 PRO 69 HD2 -0.01 0.13 0.12 -0.04 3.68 3.87 1spkA14 PRO 69 HD3 -0.01 0.13 0.15 -0.04 3.65 3.88 1spkA14 SER 70 H -0.02 0.58 -0.01 -0.55 8.46 8.47 1spkA14 SER 70 HA -0.02 0.04 0.37 -0.75 4.49 4.13 1spkA14 SER 70 HB2 -0.02 0.04 0.12 -0.04 3.95 4.04 1spkA14 SER 70 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 1spkA14 SER 71 H -0.01 0.22 0.33 -0.55 8.46 8.45 1spkA14 SER 71 HA -0.01 0.07 0.59 -0.75 4.49 4.39 1spkA14 SER 71 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1spkA14 SER 71 HB3 -0.01 0.03 0.03 -0.04 3.93 3.93 1spkA14 GLY 72 H -0.01 0.11 0.07 -0.55 8.43 8.05 1spkA14 GLY 72 HA2 -0.01 0.23 0.69 -0.51 4.01 4.41 1spkA14 GLY 72 HA3 -0.01 0.07 0.14 -0.51 4.01 3.71