============================================================================= 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 7.363 8.601 -5.679 -99.200 -91.000 HIS 16 0.900 -2.854 9.189 -3.022 -99.200 -91.000 PHE 27 1.000 0.024 6.044 1.597 -99.200 -91.000 TRP 44 1.040 -6.810 2.998 -8.186 -99.200 -91.000 TRP6 44 1.020 -6.151 4.966 -7.088 -99.200 -91.000 TYR 46 0.840 -9.487 -2.361 1.333 -99.200 -91.000 HIS 49 0.900 -1.178 4.302 8.272 -99.200 -91.000 TRP 57 1.040 -10.509 0.936 -1.817 -99.200 -91.000 TRP6 57 1.020 -10.007 -1.147 -2.777 -99.200 -91.000 PHE 58 1.000 -2.399 0.225 -1.063 -99.200 -91.000 TYR 62 0.840 1.125 7.844 -5.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spkA11 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 1spkA11 GLY 1 HA3 0.00 -0.07 0.22 -0.51 4.01 3.66 1spkA11 SER 2 H 0.00 0.24 0.12 -0.55 8.46 8.28 1spkA11 SER 2 HA 0.00 0.16 0.79 -0.75 4.49 4.69 1spkA11 SER 2 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 1spkA11 SER 2 HB3 0.00 -0.09 0.04 -0.04 3.93 3.84 1spkA11 SER 3 H 0.00 0.14 -0.03 -0.55 8.46 8.03 1spkA11 SER 3 HA 0.00 0.22 0.61 -0.75 4.49 4.57 1spkA11 SER 3 HB2 -0.00 -0.05 -0.12 -0.04 3.95 3.73 1spkA11 SER 3 HB3 -0.00 0.01 0.16 -0.04 3.93 4.06 1spkA11 GLY 4 H 0.00 -0.01 -0.00 -0.55 8.43 7.88 1spkA11 GLY 4 HA2 -0.00 0.27 0.85 -0.51 4.01 4.62 1spkA11 GLY 4 HA3 0.00 -0.04 0.36 -0.51 4.01 3.82 1spkA11 SER 5 H 0.00 0.12 0.13 -0.55 8.46 8.17 1spkA11 SER 5 HA 0.00 0.19 0.51 -0.75 4.49 4.44 1spkA11 SER 5 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1spkA11 SER 5 HB3 0.00 -0.03 0.08 -0.04 3.93 3.95 1spkA11 SER 6 H 0.00 -0.13 -0.31 -0.55 8.46 7.48 1spkA11 SER 6 HA 0.01 0.15 0.84 -0.75 4.49 4.75 1spkA11 SER 6 HB2 0.01 -0.14 0.04 -0.04 3.95 3.82 1spkA11 SER 6 HB3 0.01 0.12 -0.07 -0.04 3.93 3.95 1spkA11 GLY 7 H 0.01 0.03 0.07 -0.55 8.43 8.00 1spkA11 GLY 7 HA2 0.01 0.24 0.28 -0.51 4.01 4.03 1spkA11 GLY 7 HA3 0.00 0.17 0.85 -0.51 4.01 4.52 1spkA11 GLN 8 H 0.01 -0.04 0.09 -0.55 8.47 7.99 1spkA11 GLN 8 HA -0.00 0.09 0.31 -0.75 4.36 4.00 1spkA11 GLN 8 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 1spkA11 GLN 8 HB3 0.01 0.04 -0.05 -0.04 2.02 1.98 1spkA11 GLN 8 HG2 0.00 0.04 0.06 -0.04 2.40 2.46 1spkA11 GLN 8 HG3 0.01 0.01 0.06 -0.04 2.39 2.42 1spkA11 GLN 8 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1spkA11 GLN 8 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1spkA11 LYS 9 H -0.02 0.13 0.23 -0.55 8.42 8.20 1spkA11 LYS 9 HA -0.05 0.30 1.12 -0.75 4.32 4.94 1spkA11 LYS 9 HB2 -0.04 -0.09 0.09 -0.04 1.87 1.79 1spkA11 LYS 9 HB3 -0.06 0.03 0.04 -0.04 1.79 1.75 1spkA11 LYS 9 HG2 -0.03 0.18 -0.24 -0.04 1.46 1.32 1spkA11 LYS 9 HG3 -0.03 -0.00 -0.07 -0.04 1.46 1.31 1spkA11 LYS 9 HD2 -0.06 -0.03 -0.08 -0.04 1.69 1.48 1spkA11 LYS 9 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.48 1spkA11 LYS 9 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1spkA11 LYS 9 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1spkA11 VAL 10 H -0.11 0.53 0.35 -0.55 8.24 8.45 1spkA11 VAL 10 HA -0.07 0.21 1.09 -0.75 4.13 4.60 1spkA11 VAL 10 HB -0.08 0.01 -0.12 -0.04 2.12 1.88 1spkA11 VAL 10 HG13 0.03 -0.03 -0.43 -0.04 0.97 0.50 1spkA11 VAL 10 HG23 -0.19 -0.02 -0.15 -0.04 0.95 0.55 1spkA11 LYS 11 H -0.11 0.69 0.34 -0.55 8.42 8.78 1spkA11 LYS 11 HA -0.21 0.32 1.09 -0.75 4.32 4.77 1spkA11 LYS 11 HB2 -0.11 0.02 -0.05 -0.04 1.87 1.69 1spkA11 LYS 11 HB3 -0.10 -0.04 0.02 -0.04 1.79 1.63 1spkA11 LYS 11 HG2 -0.12 0.01 -0.42 -0.04 1.46 0.88 1spkA11 LYS 11 HG3 -0.12 0.06 -0.02 -0.04 1.46 1.33 1spkA11 LYS 11 HD2 -0.08 -0.06 -0.05 -0.04 1.69 1.45 1spkA11 LYS 11 HD3 -0.09 -0.03 -0.07 -0.04 1.68 1.46 1spkA11 LYS 11 HE2 -0.07 -0.07 0.05 -0.04 2.99 2.86 1spkA11 LYS 11 HE3 -0.08 0.36 0.09 -0.04 2.99 3.33 1spkA11 THR 12 H -0.27 0.42 0.14 -0.55 8.28 8.02 1spkA11 THR 12 HA -0.14 0.30 0.76 -0.75 4.39 4.55 1spkA11 THR 12 HB 0.10 0.19 0.08 -0.04 4.32 4.64 1spkA11 THR 12 HG23 -1.09 -0.02 -0.12 -0.04 1.22 -0.05 1spkA11 ILE 13 H -0.08 0.39 0.07 -0.55 8.25 8.08 1spkA11 ILE 13 HA -0.29 0.16 0.79 -0.75 4.18 4.09 1spkA11 ILE 13 HB -0.69 -0.02 0.07 -0.04 1.89 1.20 1spkA11 ILE 13 HG12 -0.09 -0.02 -0.29 -0.04 1.49 1.04 1spkA11 ILE 13 HG13 -0.12 -0.02 -0.08 -0.04 1.21 0.95 1spkA11 ILE 13 HG23 -0.19 0.01 -0.11 -0.04 0.93 0.60 1spkA11 ILE 13 HD13 -0.05 0.07 -0.03 -0.04 0.88 0.84 1spkA11 PHE 14 H 0.05 0.23 0.04 -0.55 8.34 8.11 1spkA11 PHE 14 HA -0.02 0.14 0.62 -0.75 4.62 4.60 1spkA11 PHE 14 HB2 -0.54 -0.05 -0.04 -0.04 3.15 2.49 1spkA11 PHE 14 HB3 -0.23 0.09 0.04 -0.04 3.06 2.93 1spkA11 PHE 14 HD2 -0.24 -0.03 0.01 -0.04 7.28 6.98 1spkA11 PHE 14 HE2 -0.09 -0.03 0.00 -0.04 7.38 7.22 1spkA11 PHE 14 HZ -0.07 -0.04 0.00 -0.04 7.32 7.17 1spkA11 PRO 15 HA 0.24 0.06 0.57 -0.51 4.44 4.80 1spkA11 PRO 15 HB2 0.10 0.03 0.04 -0.04 2.28 2.40 1spkA11 PRO 15 HB3 0.12 -0.07 0.18 -0.04 2.02 2.20 1spkA11 PRO 15 HG2 0.12 0.05 0.11 -0.04 2.03 2.28 1spkA11 PRO 15 HG3 0.12 0.05 0.11 -0.04 2.03 2.27 1spkA11 PRO 15 HD2 0.25 0.14 0.24 -0.04 3.68 4.27 1spkA11 PRO 15 HD3 0.23 0.16 0.22 -0.04 3.65 4.22 1spkA11 HIS 16 H -0.14 0.32 0.10 -0.55 8.41 8.14 1spkA11 HIS 16 HA 0.03 0.05 0.59 -0.75 4.63 4.53 1spkA11 HIS 16 HB2 0.42 0.12 -0.25 -0.04 3.26 3.51 1spkA11 HIS 16 HB3 -0.18 0.00 0.08 -0.04 3.20 3.07 1spkA11 HIS 16 HD2 -0.02 0.02 0.06 -0.04 6.97 6.98 1spkA11 HIS 16 HE1 0.20 -0.06 -0.02 -0.04 7.75 7.82 1spkA11 THR 17 H -0.19 0.12 0.09 -0.55 8.28 7.75 1spkA11 THR 17 HA -0.20 0.04 0.73 -0.75 4.39 4.20 1spkA11 THR 17 HB -0.10 0.04 0.00 -0.04 4.32 4.22 1spkA11 THR 17 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.10 1spkA11 ALA 18 H -0.08 0.04 0.05 -0.55 8.40 7.86 1spkA11 ALA 18 HA -0.08 0.19 0.57 -0.75 4.34 4.25 1spkA11 ALA 18 HB3 0.02 -0.04 -0.23 -0.04 1.41 1.11 1spkA11 GLY 19 H -0.03 0.10 0.06 -0.55 8.43 8.01 1spkA11 GLY 19 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 1spkA11 GLY 19 HA3 -0.03 0.06 0.43 -0.51 4.01 3.96 1spkA11 ASN 20 H -0.02 0.17 0.24 -0.55 8.53 8.37 1spkA11 ASN 20 HA -0.01 0.12 0.44 -0.75 4.76 4.56 1spkA11 ASN 20 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.97 1spkA11 ASN 20 HB3 -0.01 0.04 -0.01 -0.04 2.79 2.76 1spkA11 ASN 20 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 1spkA11 ASN 20 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1spkA11 ASN 21 H -0.01 0.24 -0.03 -0.55 8.53 8.18 1spkA11 ASN 21 HA -0.01 0.04 0.31 -0.75 4.76 4.35 1spkA11 ASN 21 HB2 -0.01 0.28 0.11 -0.04 2.88 3.22 1spkA11 ASN 21 HB3 0.02 -0.20 -0.13 -0.04 2.79 2.44 1spkA11 ASN 21 HD21 -0.01 0.07 0.10 -0.04 7.03 7.14 1spkA11 ASN 21 HD22 0.00 0.00 0.04 -0.04 7.74 7.75 1spkA11 LYS 22 H 0.01 0.01 -0.76 -0.55 8.42 7.12 1spkA11 LYS 22 HA 0.02 -0.00 0.23 -0.75 4.32 3.82 1spkA11 LYS 22 HB2 0.02 0.28 -0.40 -0.04 1.87 1.73 1spkA11 LYS 22 HB3 0.03 -0.03 0.10 -0.04 1.79 1.85 1spkA11 LYS 22 HG2 0.01 0.10 -0.01 -0.04 1.46 1.52 1spkA11 LYS 22 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.40 1spkA11 LYS 22 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1spkA11 LYS 22 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 1spkA11 LYS 22 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1spkA11 LYS 22 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1spkA11 THR 23 H 0.05 0.76 -0.11 -0.55 8.28 8.42 1spkA11 THR 23 HA 0.14 0.06 0.38 -0.75 4.39 4.21 1spkA11 THR 23 HB 0.17 -0.04 0.03 -0.04 4.32 4.44 1spkA11 THR 23 HG23 0.03 0.02 0.12 -0.04 1.22 1.35 1spkA11 LEU 24 H 0.09 -0.04 -0.34 -0.55 8.37 7.53 1spkA11 LEU 24 HA 0.28 0.06 0.46 -0.75 4.35 4.39 1spkA11 LEU 24 HB2 0.08 -0.13 -0.13 -0.04 1.64 1.43 1spkA11 LEU 24 HB3 0.29 0.15 0.01 -0.04 1.64 2.04 1spkA11 LEU 24 HG 0.05 -0.12 -0.00 -0.04 1.64 1.53 1spkA11 LEU 24 HD13 0.11 0.00 0.01 -0.04 0.93 1.01 1spkA11 LEU 24 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 1spkA11 LEU 25 H 0.35 0.34 0.06 -0.55 8.37 8.57 1spkA11 LEU 25 HA 0.17 0.18 0.74 -0.75 4.35 4.68 1spkA11 LEU 25 HB2 0.29 -0.12 -0.13 -0.04 1.64 1.63 1spkA11 LEU 25 HB3 0.50 0.03 -0.14 -0.04 1.64 1.99 1spkA11 LEU 25 HG 0.35 0.04 -0.19 -0.04 1.64 1.79 1spkA11 LEU 25 HD13 0.09 0.02 -0.26 -0.04 0.93 0.74 1spkA11 LEU 25 HD23 0.08 -0.02 -0.20 -0.04 0.89 0.71 1spkA11 SER 26 H 0.11 0.19 0.12 -0.55 8.46 8.34 1spkA11 SER 26 HA -0.13 0.21 0.79 -0.75 4.49 4.60 1spkA11 SER 26 HB2 -0.02 0.01 0.10 -0.04 3.95 3.99 1spkA11 SER 26 HB3 -0.01 -0.16 0.17 -0.04 3.93 3.88 1spkA11 PHE 27 H -0.40 0.42 0.19 -0.55 8.34 7.99 1spkA11 PHE 27 HA 0.23 0.09 0.55 -0.75 4.62 4.73 1spkA11 PHE 27 HB2 -0.02 -0.02 0.01 -0.04 3.15 3.08 1spkA11 PHE 27 HB3 0.10 0.04 -0.34 -0.04 3.06 2.82 1spkA11 PHE 27 HD2 0.07 -0.08 -0.61 -0.04 7.28 6.61 1spkA11 PHE 27 HE2 0.18 0.09 -0.08 -0.04 7.38 7.54 1spkA11 PHE 27 HZ 0.22 -0.01 -0.07 -0.04 7.32 7.42 1spkA11 ALA 28 H 0.30 0.19 0.13 -0.55 8.40 8.47 1spkA11 ALA 28 HA 0.19 0.12 0.95 -0.75 4.34 4.84 1spkA11 ALA 28 HB3 0.10 0.02 0.00 -0.04 1.41 1.50 1spkA11 GLN 29 H 0.15 0.08 0.01 -0.55 8.47 8.17 1spkA11 GLN 29 HA 0.10 0.05 0.10 -0.75 4.36 3.85 1spkA11 GLN 29 HB2 0.09 -0.08 -0.20 -0.04 2.15 1.92 1spkA11 GLN 29 HB3 0.04 -0.02 -0.00 -0.04 2.02 2.00 1spkA11 GLN 29 HG2 -0.06 0.10 -0.33 -0.04 2.40 2.07 1spkA11 GLN 29 HG3 -0.11 -0.10 -0.65 -0.04 2.39 1.48 1spkA11 GLN 29 HE21 -0.15 0.02 -0.06 -0.04 6.97 6.74 1spkA11 GLN 29 HE22 -0.12 -0.04 -0.03 -0.04 7.69 7.46 1spkA11 GLY 30 H -0.06 0.33 0.18 -0.55 8.43 8.34 1spkA11 GLY 30 HA2 -0.07 0.04 0.38 -0.51 4.01 3.84 1spkA11 GLY 30 HA3 -0.03 0.13 0.79 -0.51 4.01 4.38 1spkA11 ASP 31 H -0.03 0.54 -0.15 -0.55 8.40 8.22 1spkA11 ASP 31 HA -0.08 0.03 0.37 -0.75 4.63 4.20 1spkA11 ASP 31 HB2 -0.16 0.02 0.07 -0.04 2.71 2.60 1spkA11 ASP 31 HB3 -0.32 -0.02 0.00 -0.04 2.70 2.33 1spkA11 VAL 32 H -0.17 0.12 0.26 -0.55 8.24 7.89 1spkA11 VAL 32 HA -0.23 0.36 1.15 -0.75 4.13 4.66 1spkA11 VAL 32 HB -0.10 -0.07 0.16 -0.04 2.12 2.07 1spkA11 VAL 32 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.78 1spkA11 VAL 32 HG23 -0.10 0.03 -0.06 -0.04 0.95 0.78 1spkA11 LEU 33 H -0.28 0.56 0.31 -0.55 8.37 8.41 1spkA11 LEU 33 HA -0.22 0.25 1.07 -0.75 4.35 4.69 1spkA11 LEU 33 HB2 -0.44 -0.02 -0.18 -0.04 1.64 0.96 1spkA11 LEU 33 HB3 -0.28 0.03 -0.23 -0.04 1.64 1.11 1spkA11 LEU 33 HG -0.57 -0.11 -0.57 -0.04 1.64 0.35 1spkA11 LEU 33 HD13 -1.06 0.00 -0.28 -0.04 0.93 -0.44 1spkA11 LEU 33 HD23 -0.50 -0.03 -0.27 -0.04 0.89 0.05 1spkA11 THR 34 H -0.10 0.69 0.31 -0.55 8.28 8.64 1spkA11 THR 34 HA -0.05 0.23 0.90 -0.75 4.39 4.72 1spkA11 THR 34 HB -0.04 -0.09 0.14 -0.04 4.32 4.28 1spkA11 THR 34 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.18 1spkA11 LEU 35 H -0.00 0.70 0.23 -0.55 8.37 8.75 1spkA11 LEU 35 HA 0.06 0.14 0.70 -0.75 4.35 4.49 1spkA11 LEU 35 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 1spkA11 LEU 35 HB3 0.07 0.07 0.01 -0.04 1.64 1.75 1spkA11 LEU 35 HG 0.15 -0.03 -0.13 -0.04 1.64 1.59 1spkA11 LEU 35 HD13 0.04 -0.04 -0.35 -0.04 0.93 0.54 1spkA11 LEU 35 HD23 0.15 0.03 -0.04 -0.04 0.89 0.99 1spkA11 LEU 36 H 0.05 0.05 0.09 -0.55 8.37 8.02 1spkA11 LEU 36 HA 0.03 0.24 0.88 -0.75 4.35 4.75 1spkA11 LEU 36 HB2 0.18 -0.07 -0.02 -0.04 1.64 1.69 1spkA11 LEU 36 HB3 0.07 0.01 0.00 -0.04 1.64 1.69 1spkA11 LEU 36 HG -0.06 -0.01 -0.22 -0.04 1.64 1.31 1spkA11 LEU 36 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 1spkA11 LEU 36 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.71 1spkA11 ILE 37 H 0.09 -0.01 0.13 -0.55 8.25 7.91 1spkA11 ILE 37 HA 0.05 0.23 0.84 -0.75 4.18 4.56 1spkA11 ILE 37 HB 0.07 -0.05 0.06 -0.04 1.89 1.93 1spkA11 ILE 37 HG12 0.11 -0.14 0.18 -0.04 1.49 1.59 1spkA11 ILE 37 HG13 0.09 0.31 0.14 -0.04 1.21 1.72 1spkA11 ILE 37 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1spkA11 ILE 37 HD13 0.18 -0.05 -0.02 -0.04 0.88 0.95 1spkA11 PRO 38 HA 0.04 0.10 0.49 -0.51 4.44 4.57 1spkA11 PRO 38 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 1spkA11 PRO 38 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 1spkA11 PRO 38 HG2 0.03 0.02 0.05 -0.04 2.03 2.08 1spkA11 PRO 38 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 1spkA11 PRO 38 HD2 0.04 0.03 0.22 -0.04 3.68 3.93 1spkA11 PRO 38 HD3 0.04 0.26 0.28 -0.04 3.65 4.18 1spkA11 GLU 39 H 0.06 -0.00 -0.26 -0.55 8.60 7.85 1spkA11 GLU 39 HA 0.05 0.26 0.93 -0.75 4.29 4.78 1spkA11 GLU 39 HB2 0.05 0.00 0.14 -0.04 2.09 2.24 1spkA11 GLU 39 HB3 0.04 0.02 -0.03 -0.04 1.99 1.97 1spkA11 GLU 39 HG2 0.08 -0.03 -0.29 -0.04 2.34 2.06 1spkA11 GLU 39 HG3 0.05 0.03 -0.08 -0.04 2.34 2.30 1spkA11 GLU 40 H 0.06 0.22 0.19 -0.55 8.60 8.52 1spkA11 GLU 40 HA 0.12 0.11 1.09 -0.75 4.29 4.86 1spkA11 GLU 40 HB2 0.08 0.09 0.05 -0.04 2.09 2.27 1spkA11 GLU 40 HB3 0.07 0.02 -0.06 -0.04 1.99 1.98 1spkA11 GLU 40 HG2 0.05 0.05 0.12 -0.04 2.34 2.52 1spkA11 GLU 40 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1spkA11 LYS 41 H 0.23 0.32 0.25 -0.55 8.42 8.66 1spkA11 LYS 41 HA 0.08 0.10 0.40 -0.75 4.32 4.15 1spkA11 LYS 41 HB2 0.30 0.04 -0.11 -0.04 1.87 2.06 1spkA11 LYS 41 HB3 0.06 -0.10 0.07 -0.04 1.79 1.78 1spkA11 LYS 41 HG2 0.07 0.02 -0.04 -0.04 1.46 1.47 1spkA11 LYS 41 HG3 -0.38 0.02 -0.07 -0.04 1.46 0.99 1spkA11 LYS 41 HD2 -0.47 0.02 -0.00 -0.04 1.69 1.20 1spkA11 LYS 41 HD3 -0.13 -0.06 0.07 -0.04 1.68 1.53 1spkA11 LYS 41 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 1spkA11 LYS 41 HE3 -0.44 0.02 -0.03 -0.04 2.99 2.50 1spkA11 ASP 42 H 0.06 0.15 0.09 -0.55 8.40 8.16 1spkA11 ASP 42 HA 0.06 0.16 0.48 -0.75 4.63 4.58 1spkA11 ASP 42 HB2 0.11 -0.03 0.21 -0.04 2.71 2.96 1spkA11 ASP 42 HB3 0.10 0.05 0.17 -0.04 2.70 2.97 1spkA11 GLY 43 H 0.06 0.71 0.18 -0.55 8.43 8.83 1spkA11 GLY 43 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 1spkA11 GLY 43 HA3 -0.16 0.13 0.57 -0.51 4.01 4.04 1spkA11 TRP 44 H 0.24 0.03 -0.72 -0.55 7.97 6.97 1spkA11 TRP 44 HA 0.02 0.12 0.96 -0.75 4.62 4.96 1spkA11 TRP 44 HB2 -0.03 -0.10 -0.15 -0.04 3.23 2.91 1spkA11 TRP 44 HB3 0.13 0.05 -0.10 -0.04 3.23 3.26 1spkA11 TRP 44 HD1 -0.07 0.09 -0.32 -0.04 7.22 6.88 1spkA11 TRP 44 HE1 -0.05 0.03 -0.06 -0.04 10.20 10.08 1spkA11 TRP 44 HE3 0.09 -0.10 -0.58 -0.04 7.59 6.96 1spkA11 TRP 44 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.33 1spkA11 TRP 44 HZ3 -0.03 0.06 -0.07 -0.04 7.13 7.04 1spkA11 TRP 44 HH2 -0.05 0.02 -0.04 -0.04 7.19 7.08 1spkA11 LEU 45 H -0.08 1.06 0.41 -0.55 8.37 9.21 1spkA11 LEU 45 HA 0.08 0.01 0.93 -0.75 4.35 4.62 1spkA11 LEU 45 HB2 -0.12 -0.06 -0.12 -0.04 1.64 1.30 1spkA11 LEU 45 HB3 -0.27 0.12 -0.10 -0.04 1.64 1.35 1spkA11 LEU 45 HG 0.07 -0.03 -0.06 -0.04 1.64 1.58 1spkA11 LEU 45 HD13 0.15 0.01 -0.11 -0.04 0.93 0.93 1spkA11 LEU 45 HD23 0.08 -0.03 0.10 -0.04 0.89 1.00 1spkA11 TYR 46 H -0.02 0.17 0.23 -0.55 8.29 8.12 1spkA11 TYR 46 HA -0.64 0.34 1.00 -0.75 4.56 4.51 1spkA11 TYR 46 HB2 -0.84 -0.06 0.05 -0.04 3.06 2.17 1spkA11 TYR 46 HB3 -0.32 -0.12 0.08 -0.04 2.98 2.58 1spkA11 TYR 46 HD2 -1.61 -0.07 -0.06 -0.04 7.15 5.38 1spkA11 TYR 46 HE2 -0.60 0.00 -0.14 -0.04 6.85 6.08 1spkA11 GLY 47 H -0.95 0.40 0.29 -0.55 8.43 7.62 1spkA11 GLY 47 HA2 -0.12 0.01 0.50 -0.51 4.01 3.89 1spkA11 GLY 47 HA3 0.05 0.05 0.26 -0.51 4.01 3.86 1spkA11 GLU 48 H -0.09 0.65 0.35 -0.55 8.60 8.96 1spkA11 GLU 48 HA -0.12 0.19 1.05 -0.75 4.29 4.65 1spkA11 GLU 48 HB2 -0.08 -0.01 -0.12 -0.04 2.09 1.84 1spkA11 GLU 48 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.92 1spkA11 GLU 48 HG2 0.00 0.17 -0.18 -0.04 2.34 2.28 1spkA11 GLU 48 HG3 -0.03 -0.01 -0.44 -0.04 2.34 1.82 1spkA11 HIS 49 H 0.07 0.68 0.25 -0.55 8.41 8.86 1spkA11 HIS 49 HA -0.07 0.16 0.64 -0.75 4.63 4.61 1spkA11 HIS 49 HB2 0.02 0.11 0.10 -0.04 3.26 3.44 1spkA11 HIS 49 HB3 -0.00 -0.24 0.17 -0.04 3.20 3.08 1spkA11 HIS 49 HD2 0.16 0.15 -0.09 -0.04 6.97 7.15 1spkA11 HIS 49 HE1 0.02 0.08 -0.06 -0.04 7.75 7.75 1spkA11 ASP 50 H -0.07 0.29 0.22 -0.55 8.40 8.29 1spkA11 ASP 50 HA 0.05 0.19 0.65 -0.75 4.63 4.77 1spkA11 ASP 50 HB2 -0.06 0.34 0.27 -0.04 2.71 3.22 1spkA11 ASP 50 HB3 0.03 -0.08 0.30 -0.04 2.70 2.91 1spkA11 THR 51 H 0.18 0.05 -0.80 -0.55 8.28 7.16 1spkA11 THR 51 HA 0.02 0.18 0.51 -0.75 4.39 4.34 1spkA11 THR 51 HB -0.27 -0.12 -0.09 -0.04 4.32 3.79 1spkA11 THR 51 HG23 -0.13 -0.00 -0.06 -0.04 1.22 0.99 1spkA11 THR 52 H -0.41 0.13 0.11 -0.55 8.28 7.56 1spkA11 THR 52 HA -0.08 0.13 0.42 -0.75 4.39 4.10 1spkA11 THR 52 HB -0.07 0.07 0.14 -0.04 4.32 4.42 1spkA11 THR 52 HG23 -0.32 0.02 0.11 -0.04 1.22 0.99 1spkA11 LYS 53 H 0.01 -0.08 -0.43 -0.55 8.42 7.36 1spkA11 LYS 53 HA 0.01 0.12 0.29 -0.75 4.32 3.99 1spkA11 LYS 53 HB2 -0.01 0.16 -0.44 -0.04 1.87 1.53 1spkA11 LYS 53 HB3 -0.00 -0.03 0.19 -0.04 1.79 1.91 1spkA11 LYS 53 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1spkA11 LYS 53 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1spkA11 LYS 53 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1spkA11 LYS 53 HD3 0.01 0.03 -0.15 -0.04 1.68 1.52 1spkA11 LYS 53 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1spkA11 LYS 53 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.89 1spkA11 ALA 54 H -0.00 -0.14 -0.50 -0.55 8.40 7.21 1spkA11 ALA 54 HA -0.01 0.22 0.79 -0.75 4.34 4.60 1spkA11 ALA 54 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1spkA11 ARG 55 H -0.04 0.21 0.22 -0.55 8.46 8.30 1spkA11 ARG 55 HA -0.16 0.12 1.24 -0.75 4.34 4.79 1spkA11 ARG 55 HB2 -0.20 -0.07 0.13 -0.04 1.90 1.72 1spkA11 ARG 55 HB3 -0.89 0.11 0.14 -0.04 1.80 1.12 1spkA11 ARG 55 HG2 -0.25 -0.02 -0.40 -0.04 1.67 0.97 1spkA11 ARG 55 HG3 -0.12 -0.10 -0.35 -0.04 1.67 1.06 1spkA11 ARG 55 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 1spkA11 ARG 55 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1spkA11 GLY 56 H -0.18 0.19 0.17 -0.55 8.43 8.06 1spkA11 GLY 56 HA2 0.02 0.33 0.85 -0.51 4.01 4.70 1spkA11 GLY 56 HA3 0.11 -0.01 0.15 -0.51 4.01 3.75 1spkA11 TRP 57 H 0.35 0.28 0.11 -0.55 7.97 8.16 1spkA11 TRP 57 HA 0.16 0.26 0.98 -0.75 4.62 5.27 1spkA11 TRP 57 HB2 -0.02 -0.04 -0.04 -0.04 3.23 3.09 1spkA11 TRP 57 HB3 -0.04 -0.02 -0.09 -0.04 3.23 3.04 1spkA11 TRP 57 HD1 0.07 0.04 -0.13 -0.04 7.22 7.15 1spkA11 TRP 57 HE1 -0.04 0.02 -0.08 -0.04 10.20 10.06 1spkA11 TRP 57 HE3 0.06 0.02 -0.25 -0.04 7.59 7.38 1spkA11 TRP 57 HZ2 -0.43 0.02 -0.07 -0.04 7.44 6.92 1spkA11 TRP 57 HZ3 0.00 -0.09 -0.20 -0.04 7.13 6.80 1spkA11 TRP 57 HH2 -0.21 -0.00 -0.07 -0.04 7.19 6.87 1spkA11 PHE 58 H 0.02 0.64 0.29 -0.55 8.34 8.74 1spkA11 PHE 58 HA 0.55 0.19 0.77 -0.75 4.62 5.37 1spkA11 PHE 58 HB2 0.36 0.09 -0.11 -0.04 3.15 3.46 1spkA11 PHE 58 HB3 0.45 -0.00 -0.28 -0.04 3.06 3.19 1spkA11 PHE 58 HD2 0.12 0.00 -0.57 -0.04 7.28 6.78 1spkA11 PHE 58 HE2 -0.03 -0.03 -0.52 -0.04 7.38 6.75 1spkA11 PHE 58 HZ -0.01 0.09 -0.39 -0.04 7.32 6.97 1spkA11 PRO 59 HA -0.43 0.20 0.79 -0.51 4.44 4.49 1spkA11 PRO 59 HB2 -0.34 -0.10 0.10 -0.04 2.28 1.90 1spkA11 PRO 59 HB3 -1.37 0.11 0.11 -0.04 2.02 0.84 1spkA11 PRO 59 HG2 -0.92 0.03 0.11 -0.04 2.03 1.21 1spkA11 PRO 59 HG3 -1.03 0.09 0.08 -0.04 2.03 1.13 1spkA11 PRO 59 HD2 0.10 0.16 0.16 -0.04 3.68 4.05 1spkA11 PRO 59 HD3 0.15 0.17 0.18 -0.04 3.65 4.11 1spkA11 SER 60 H -0.04 0.31 0.10 -0.55 8.46 8.28 1spkA11 SER 60 HA 0.27 0.06 0.16 -0.75 4.49 4.23 1spkA11 SER 60 HB2 0.09 0.05 -0.03 -0.04 3.95 4.02 1spkA11 SER 60 HB3 0.06 -0.02 -0.15 -0.04 3.93 3.77 1spkA11 SER 61 H -0.02 0.02 -0.61 -0.55 8.46 7.31 1spkA11 SER 61 HA 0.06 0.14 0.46 -0.75 4.49 4.39 1spkA11 SER 61 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.91 1spkA11 SER 61 HB3 0.15 0.03 -0.08 -0.04 3.93 3.98 1spkA11 TYR 62 H 0.30 0.57 -0.14 -0.55 8.29 8.47 1spkA11 TYR 62 HA 0.19 0.07 0.54 -0.75 4.56 4.61 1spkA11 TYR 62 HB2 0.10 0.15 0.14 -0.04 3.06 3.42 1spkA11 TYR 62 HB3 0.25 -0.03 0.09 -0.04 2.98 3.25 1spkA11 TYR 62 HD2 0.10 -0.03 -0.15 -0.04 7.15 7.03 1spkA11 TYR 62 HE2 0.05 0.09 -0.03 -0.04 6.85 6.92 1spkA11 THR 63 H 0.14 0.43 -0.82 -0.55 8.28 7.48 1spkA11 THR 63 HA -0.06 0.13 0.63 -0.75 4.39 4.34 1spkA11 THR 63 HB -0.12 -0.05 -0.25 -0.04 4.32 3.86 1spkA11 THR 63 HG23 -0.38 -0.04 -0.53 -0.04 1.22 0.24 1spkA11 LYS 64 H -0.08 0.54 0.26 -0.55 8.42 8.60 1spkA11 LYS 64 HA -0.00 0.19 0.92 -0.75 4.32 4.67 1spkA11 LYS 64 HB2 -0.04 0.04 0.03 -0.04 1.87 1.87 1spkA11 LYS 64 HB3 -0.04 0.05 -0.06 -0.04 1.79 1.70 1spkA11 LYS 64 HG2 -0.09 0.15 -0.02 -0.04 1.46 1.46 1spkA11 LYS 64 HG3 -0.08 -0.11 -0.04 -0.04 1.46 1.20 1spkA11 LYS 64 HD2 -0.09 -0.01 -0.08 -0.04 1.69 1.47 1spkA11 LYS 64 HD3 -0.11 -0.00 -0.13 -0.04 1.68 1.40 1spkA11 LYS 64 HE2 -0.05 0.07 -0.08 -0.04 2.99 2.88 1spkA11 LYS 64 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1spkA11 LEU 65 H -0.01 0.14 0.17 -0.55 8.37 8.13 1spkA11 LEU 65 HA -0.02 0.11 0.74 -0.75 4.35 4.42 1spkA11 LEU 65 HB2 -0.00 -0.04 0.20 -0.04 1.64 1.76 1spkA11 LEU 65 HB3 -0.00 0.12 0.09 -0.04 1.64 1.81 1spkA11 LEU 65 HG 0.02 -0.04 -0.07 -0.04 1.64 1.51 1spkA11 LEU 65 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 1spkA11 LEU 65 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1spkA11 LEU 66 H -0.03 0.40 0.35 -0.55 8.37 8.54 1spkA11 LEU 66 HA -0.04 0.09 0.39 -0.75 4.35 4.03 1spkA11 LEU 66 HB2 -0.04 0.02 0.07 -0.04 1.64 1.66 1spkA11 LEU 66 HB3 -0.04 -0.09 0.05 -0.04 1.64 1.53 1spkA11 LEU 66 HG -0.06 0.03 -0.29 -0.04 1.64 1.27 1spkA11 LEU 66 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.73 1spkA11 LEU 66 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.68 1spkA11 SER 67 H -0.03 0.15 0.00 -0.55 8.46 8.04 1spkA11 SER 67 HA -0.02 0.14 0.81 -0.75 4.49 4.66 1spkA11 SER 67 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 1spkA11 SER 67 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1spkA11 GLY 68 H -0.01 0.09 -0.01 -0.55 8.43 7.95 1spkA11 GLY 68 HA2 -0.02 0.06 0.37 -0.51 4.01 3.92 1spkA11 GLY 68 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 1spkA11 PRO 69 HA -0.01 0.05 0.59 -0.51 4.44 4.56 1spkA11 PRO 69 HB2 -0.01 0.12 0.03 -0.04 2.28 2.38 1spkA11 PRO 69 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1spkA11 PRO 69 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 1spkA11 PRO 69 HG3 -0.01 0.03 0.10 -0.04 2.03 2.10 1spkA11 PRO 69 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1spkA11 PRO 69 HD3 -0.01 0.10 0.22 -0.04 3.65 3.92 1spkA11 SER 70 H -0.01 0.09 0.17 -0.55 8.46 8.17 1spkA11 SER 70 HA -0.01 0.07 0.38 -0.75 4.49 4.18 1spkA11 SER 70 HB2 -0.00 -0.10 0.07 -0.04 3.95 3.87 1spkA11 SER 70 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 1spkA11 SER 71 H -0.00 -0.06 0.13 -0.55 8.46 7.98 1spkA11 SER 71 HA -0.00 0.29 0.98 -0.75 4.49 5.00 1spkA11 SER 71 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 1spkA11 SER 71 HB3 -0.00 0.11 -0.03 -0.04 3.93 3.96 1spkA11 GLY 72 H -0.00 0.02 0.08 -0.55 8.43 7.98 1spkA11 GLY 72 HA2 -0.00 0.19 0.35 -0.51 4.01 4.04 1spkA11 GLY 72 HA3 -0.00 0.10 0.17 -0.51 4.01 3.77