============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 15 1.000 2.397 -8.566 12.322 -99.200 -91.000 HIS 17 0.900 8.231 -8.450 10.978 -99.200 -91.000 HIS 20 0.900 11.659 -4.520 8.986 -99.200 -91.000 TRP 23 1.040 18.166 2.569 2.421 -99.200 -91.000 TRP6 23 1.020 17.071 4.649 2.204 -99.200 -91.000 PHE 29 1.000 18.169 -1.779 0.879 -99.200 -91.000 PHE 42 1.000 14.182 -7.224 -1.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ceeB1 LYS 1 HA 0.00 -0.01 0.14 -0.75 4.32 3.69 1ceeB1 LYS 1 HB2 0.00 -0.02 0.04 -0.04 1.87 1.86 1ceeB1 LYS 1 HB3 0.00 -0.09 0.14 -0.04 1.79 1.80 1ceeB1 LYS 1 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 1ceeB1 LYS 1 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1ceeB1 LYS 1 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1ceeB1 LYS 1 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1ceeB1 LYS 1 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ceeB1 LYS 1 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1ceeB1 LYS 2 H 0.00 0.02 0.08 -0.55 8.42 7.97 1ceeB1 LYS 2 HA 0.00 0.16 0.42 -0.75 4.32 4.15 1ceeB1 LYS 2 HB2 0.00 0.17 -0.20 -0.04 1.87 1.80 1ceeB1 LYS 2 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.69 1ceeB1 LYS 2 HG2 0.00 -0.02 0.12 -0.04 1.46 1.53 1ceeB1 LYS 2 HG3 0.00 0.03 0.06 -0.04 1.46 1.52 1ceeB1 LYS 2 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1ceeB1 LYS 2 HD3 0.00 -0.05 0.09 -0.04 1.68 1.68 1ceeB1 LYS 2 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 1ceeB1 LYS 2 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1ceeB1 LYS 3 H 0.00 0.08 0.09 -0.55 8.42 8.04 1ceeB1 LYS 3 HA 0.00 0.03 0.58 -0.75 4.32 4.18 1ceeB1 LYS 3 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 1ceeB1 LYS 3 HB3 0.00 0.07 -0.06 -0.04 1.79 1.77 1ceeB1 LYS 3 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 1ceeB1 LYS 3 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1ceeB1 LYS 3 HD2 0.00 -0.01 0.08 -0.04 1.69 1.72 1ceeB1 LYS 3 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 1ceeB1 LYS 3 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1ceeB1 LYS 3 HE3 0.00 0.25 0.03 -0.04 2.99 3.24 1ceeB1 ILE 4 H 0.00 0.14 0.28 -0.55 8.25 8.12 1ceeB1 ILE 4 HA 0.00 0.12 0.67 -0.75 4.18 4.22 1ceeB1 ILE 4 HB 0.00 -0.02 0.00 -0.04 1.89 1.84 1ceeB1 ILE 4 HG12 0.00 -0.00 0.19 -0.04 1.49 1.64 1ceeB1 ILE 4 HG13 0.01 -0.00 0.05 -0.04 1.21 1.22 1ceeB1 ILE 4 HG23 0.01 0.01 0.05 -0.04 0.93 0.95 1ceeB1 ILE 4 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1ceeB1 SER 5 H 0.00 0.17 0.23 -0.55 8.46 8.31 1ceeB1 SER 5 HA 0.00 0.28 0.93 -0.75 4.49 4.95 1ceeB1 SER 5 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 1ceeB1 SER 5 HB3 0.00 0.14 -0.14 -0.04 3.93 3.89 1ceeB1 LYS 6 H 0.00 0.22 0.14 -0.55 8.42 8.23 1ceeB1 LYS 6 HA 0.00 0.10 0.35 -0.75 4.32 4.01 1ceeB1 LYS 6 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1ceeB1 LYS 6 HB3 0.00 0.07 0.07 -0.04 1.79 1.89 1ceeB1 LYS 6 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 1ceeB1 LYS 6 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 1ceeB1 LYS 6 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1ceeB1 LYS 6 HD3 0.00 0.03 0.04 -0.04 1.68 1.70 1ceeB1 LYS 6 HE2 0.00 0.02 0.08 -0.04 2.99 3.05 1ceeB1 LYS 6 HE3 0.00 -0.11 0.11 -0.04 2.99 2.96 1ceeB1 ALA 7 H 0.00 -0.06 -0.61 -0.55 8.40 7.18 1ceeB1 ALA 7 HA 0.00 0.23 0.64 -0.75 4.34 4.46 1ceeB1 ALA 7 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1ceeB1 ASP 8 H 0.00 0.63 -0.17 -0.55 8.40 8.32 1ceeB1 ASP 8 HA 0.00 0.11 0.56 -0.75 4.63 4.56 1ceeB1 ASP 8 HB2 0.00 -0.08 0.31 -0.04 2.71 2.91 1ceeB1 ASP 8 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 1ceeB1 ILE 9 H 0.00 0.12 0.04 -0.55 8.25 7.86 1ceeB1 ILE 9 HA 0.01 -0.05 0.37 -0.75 4.18 3.75 1ceeB1 ILE 9 HB 0.00 0.05 0.16 -0.04 1.89 2.06 1ceeB1 ILE 9 HG12 0.01 0.01 0.03 -0.04 1.49 1.49 1ceeB1 ILE 9 HG13 0.01 -0.11 0.10 -0.04 1.21 1.16 1ceeB1 ILE 9 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1ceeB1 ILE 9 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 1ceeB1 GLY 10 H 0.01 0.04 0.27 -0.55 8.43 8.20 1ceeB1 GLY 10 HA2 0.00 0.09 0.29 -0.51 4.01 3.88 1ceeB1 GLY 10 HA3 0.01 -0.05 0.39 -0.51 4.01 3.85 1ceeB1 ALA 11 H 0.00 0.05 0.14 -0.55 8.40 8.04 1ceeB1 ALA 11 HA 0.00 0.15 0.60 -0.75 4.34 4.33 1ceeB1 ALA 11 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1ceeB1 PRO 12 HA 0.02 0.06 0.33 -0.51 4.44 4.34 1ceeB1 PRO 12 HB2 0.01 -0.02 0.00 -0.04 2.28 2.23 1ceeB1 PRO 12 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1ceeB1 PRO 12 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 1ceeB1 PRO 12 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 1ceeB1 PRO 12 HD2 -0.00 0.04 0.24 -0.04 3.68 3.92 1ceeB1 PRO 12 HD3 0.00 0.25 0.22 -0.04 3.65 4.08 1ceeB1 SER 13 H 0.04 0.26 0.19 -0.55 8.46 8.40 1ceeB1 SER 13 HA 0.04 0.01 0.32 -0.75 4.49 4.11 1ceeB1 SER 13 HB2 0.03 -0.18 0.17 -0.04 3.95 3.93 1ceeB1 SER 13 HB3 0.02 0.30 0.21 -0.04 3.93 4.42 1ceeB1 GLY 14 H 0.05 0.16 0.13 -0.55 8.43 8.23 1ceeB1 GLY 14 HA2 0.05 0.05 0.30 -0.51 4.01 3.90 1ceeB1 GLY 14 HA3 0.04 0.08 0.36 -0.51 4.01 3.98 1ceeB1 PHE 15 H 0.19 -0.03 -0.27 -0.55 8.34 7.68 1ceeB1 PHE 15 HA -0.00 0.02 0.28 -0.75 4.62 4.16 1ceeB1 PHE 15 HB2 -0.02 -0.00 0.03 -0.04 3.15 3.13 1ceeB1 PHE 15 HB3 -0.02 -0.01 0.07 -0.04 3.06 3.06 1ceeB1 PHE 15 HD2 -0.03 -0.00 -0.03 -0.04 7.28 7.17 1ceeB1 PHE 15 HE2 -0.11 0.01 -0.06 -0.04 7.38 7.18 1ceeB1 PHE 15 HZ -0.24 0.01 -0.06 -0.04 7.32 6.98 1ceeB1 LYS 16 H -0.04 0.13 0.19 -0.55 8.42 8.14 1ceeB1 LYS 16 HA -0.21 0.16 0.95 -0.75 4.32 4.47 1ceeB1 LYS 16 HB2 -0.04 0.18 0.01 -0.04 1.87 1.98 1ceeB1 LYS 16 HB3 -0.04 -0.05 0.20 -0.04 1.79 1.86 1ceeB1 LYS 16 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 1ceeB1 LYS 16 HG3 -0.04 -0.09 -0.25 -0.04 1.46 1.04 1ceeB1 LYS 16 HD2 -0.09 -0.08 -0.06 -0.04 1.69 1.42 1ceeB1 LYS 16 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 1ceeB1 LYS 16 HE2 -0.04 -0.04 -0.42 -0.04 2.99 2.45 1ceeB1 LYS 16 HE3 -0.04 0.05 -0.14 -0.04 2.99 2.83 1ceeB1 HIS 17 H -0.25 0.23 0.03 -0.55 8.41 7.87 1ceeB1 HIS 17 HA -0.25 0.07 0.57 -0.75 4.63 4.26 1ceeB1 HIS 17 HB2 -0.29 0.01 0.10 -0.04 3.26 3.04 1ceeB1 HIS 17 HB3 -0.13 0.03 0.16 -0.04 3.20 3.22 1ceeB1 HIS 17 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 1ceeB1 HIS 17 HE1 -0.05 -0.00 -0.05 -0.04 7.75 7.61 1ceeB1 VAL 18 H 0.02 0.39 0.29 -0.55 8.24 8.39 1ceeB1 VAL 18 HA -0.02 0.08 0.39 -0.75 4.13 3.82 1ceeB1 VAL 18 HB 0.02 -0.02 0.05 -0.04 2.12 2.12 1ceeB1 VAL 18 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 1ceeB1 VAL 18 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1ceeB1 SER 19 H 0.03 0.12 -0.06 -0.55 8.46 8.00 1ceeB1 SER 19 HA -0.10 0.27 0.47 -0.75 4.49 4.38 1ceeB1 SER 19 HB2 -0.06 0.17 0.06 -0.04 3.95 4.08 1ceeB1 SER 19 HB3 -0.02 -0.13 -0.17 -0.04 3.93 3.57 1ceeB1 HIS 20 H -0.04 0.37 0.14 -0.55 8.41 8.33 1ceeB1 HIS 20 HA 0.01 0.08 0.63 -0.75 4.63 4.60 1ceeB1 HIS 20 HB2 -0.26 0.10 -0.14 -0.04 3.26 2.92 1ceeB1 HIS 20 HB3 -0.26 -0.02 -0.03 -0.04 3.20 2.85 1ceeB1 HIS 20 HD2 0.30 0.00 -0.00 -0.04 6.97 7.23 1ceeB1 HIS 20 HE1 0.05 -0.04 -0.26 -0.04 7.75 7.45 1ceeB1 VAL 21 H -0.31 0.23 0.12 -0.55 8.24 7.72 1ceeB1 VAL 21 HA 0.11 0.10 0.87 -0.75 4.13 4.45 1ceeB1 VAL 21 HB 0.06 0.05 0.04 -0.04 2.12 2.22 1ceeB1 VAL 21 HG13 0.33 -0.03 -0.08 -0.04 0.97 1.16 1ceeB1 VAL 21 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 1ceeB1 GLY 22 H 0.16 0.11 -0.17 -0.55 8.43 7.98 1ceeB1 GLY 22 HA2 0.13 0.23 0.89 -0.51 4.01 4.75 1ceeB1 GLY 22 HA3 0.14 0.12 0.29 -0.51 4.01 4.05 1ceeB1 TRP 23 H 0.07 0.24 -0.08 -0.55 7.97 7.65 1ceeB1 TRP 23 HA -0.34 0.19 0.43 -0.75 4.62 4.15 1ceeB1 TRP 23 HB2 -1.27 -0.07 -0.07 -0.04 3.23 1.77 1ceeB1 TRP 23 HB3 -0.38 0.01 0.09 -0.04 3.23 2.92 1ceeB1 TRP 23 HD1 -0.37 -0.10 -0.16 -0.04 7.22 6.56 1ceeB1 TRP 23 HE1 0.06 0.06 -0.09 -0.04 10.20 10.18 1ceeB1 TRP 23 HE3 -0.12 -0.03 0.01 -0.04 7.59 7.41 1ceeB1 TRP 23 HZ2 0.01 0.05 -0.07 -0.04 7.44 7.38 1ceeB1 TRP 23 HZ3 -0.04 -0.01 -0.02 -0.04 7.13 7.02 1ceeB1 TRP 23 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 1ceeB1 ASP 24 H -0.23 0.90 0.10 -0.55 8.40 8.63 1ceeB1 ASP 24 HA -0.38 0.19 0.63 -0.75 4.63 4.32 1ceeB1 ASP 24 HB2 -0.18 -0.18 0.16 -0.04 2.71 2.47 1ceeB1 ASP 24 HB3 -0.18 -0.02 0.12 -0.04 2.70 2.58 1ceeB1 PRO 25 HA -0.65 0.15 0.40 -0.51 4.44 3.83 1ceeB1 PRO 25 HB2 -0.21 0.05 0.04 -0.04 2.28 2.12 1ceeB1 PRO 25 HB3 -0.42 0.06 0.10 -0.04 2.02 1.71 1ceeB1 PRO 25 HG2 -0.19 0.03 0.02 -0.04 2.03 1.85 1ceeB1 PRO 25 HG3 -0.22 0.07 0.07 -0.04 2.03 1.91 1ceeB1 PRO 25 HD2 -0.26 0.04 0.23 -0.04 3.68 3.65 1ceeB1 PRO 25 HD3 -0.43 0.24 0.23 -0.04 3.65 3.65 1ceeB1 GLN 26 H -0.22 -0.08 -0.31 -0.55 8.47 7.30 1ceeB1 GLN 26 HA -0.09 0.26 0.88 -0.75 4.36 4.66 1ceeB1 GLN 26 HB2 -0.08 0.02 -0.04 -0.04 2.15 2.00 1ceeB1 GLN 26 HB3 -0.09 -0.05 0.02 -0.04 2.02 1.86 1ceeB1 GLN 26 HG2 -0.05 -0.02 -0.05 -0.04 2.40 2.25 1ceeB1 GLN 26 HG3 -0.05 0.04 -0.16 -0.04 2.39 2.19 1ceeB1 GLN 26 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1ceeB1 GLN 26 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 1ceeB1 ASN 27 H -0.15 -0.18 -0.06 -0.55 8.53 7.59 1ceeB1 ASN 27 HA -0.03 0.22 0.83 -0.75 4.76 5.02 1ceeB1 ASN 27 HB2 -0.07 -0.11 0.07 -0.04 2.88 2.73 1ceeB1 ASN 27 HB3 -0.02 0.11 -0.03 -0.04 2.79 2.81 1ceeB1 ASN 27 HD21 -0.06 -0.15 -0.16 -0.04 7.03 6.62 1ceeB1 ASN 27 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.60 1ceeB1 GLY 28 H -0.21 0.05 -0.01 -0.55 8.43 7.72 1ceeB1 GLY 28 HA2 -0.13 0.12 0.29 -0.51 4.01 3.78 1ceeB1 GLY 28 HA3 0.11 0.13 0.60 -0.51 4.01 4.34 1ceeB1 PHE 29 H 0.54 0.14 0.15 -0.55 8.34 8.61 1ceeB1 PHE 29 HA 0.29 -0.06 0.34 -0.75 4.62 4.44 1ceeB1 PHE 29 HB2 0.18 0.10 0.14 -0.04 3.15 3.53 1ceeB1 PHE 29 HB3 0.14 -0.09 -0.02 -0.04 3.06 3.05 1ceeB1 PHE 29 HD2 0.25 -0.03 -0.01 -0.04 7.28 7.44 1ceeB1 PHE 29 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.24 1ceeB1 PHE 29 HZ -0.16 0.00 -0.07 -0.04 7.32 7.06 1ceeB1 ASP 30 H 0.21 -0.09 0.01 -0.55 8.40 7.98 1ceeB1 ASP 30 HA 0.12 0.24 0.72 -0.75 4.63 4.95 1ceeB1 ASP 30 HB2 0.06 0.21 -0.03 -0.04 2.71 2.91 1ceeB1 ASP 30 HB3 0.08 -0.18 0.27 -0.04 2.70 2.83 1ceeB1 VAL 31 H 0.20 0.17 -0.05 -0.55 8.24 8.01 1ceeB1 VAL 31 HA 0.09 0.01 0.57 -0.75 4.13 4.05 1ceeB1 VAL 31 HB 0.06 0.10 0.13 -0.04 2.12 2.36 1ceeB1 VAL 31 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.66 1ceeB1 VAL 31 HG23 0.17 -0.03 0.01 -0.04 0.95 1.06 1ceeB1 ASN 32 H 0.03 0.18 0.35 -0.55 8.53 8.55 1ceeB1 ASN 32 HA -0.00 0.22 0.87 -0.75 4.76 5.09 1ceeB1 ASN 32 HB2 -0.03 -0.00 0.02 -0.04 2.88 2.83 1ceeB1 ASN 32 HB3 -0.00 0.04 0.05 -0.04 2.79 2.83 1ceeB1 ASN 32 HD21 -0.07 0.01 -0.06 -0.04 7.03 6.86 1ceeB1 ASN 32 HD22 -0.11 -0.02 0.01 -0.04 7.74 7.58 1ceeB1 ASN 33 H -0.03 0.04 0.08 -0.55 8.53 8.07 1ceeB1 ASN 33 HA -0.05 0.23 0.77 -0.75 4.76 4.95 1ceeB1 ASN 33 HB2 -0.07 0.04 -0.16 -0.04 2.88 2.65 1ceeB1 ASN 33 HB3 -0.11 -0.14 0.18 -0.04 2.79 2.68 1ceeB1 ASN 33 HD21 -0.11 -0.16 -0.23 -0.04 7.03 6.49 1ceeB1 ASN 33 HD22 -0.06 0.06 -0.05 -0.04 7.74 7.65 1ceeB1 LEU 34 H -0.08 0.20 -0.06 -0.55 8.37 7.88 1ceeB1 LEU 34 HA -0.17 0.09 0.74 -0.75 4.35 4.25 1ceeB1 LEU 34 HB2 -0.16 0.03 -0.01 -0.04 1.64 1.46 1ceeB1 LEU 34 HB3 -0.22 0.10 -0.11 -0.04 1.64 1.37 1ceeB1 LEU 34 HG -0.35 -0.05 -0.09 -0.04 1.64 1.11 1ceeB1 LEU 34 HD13 -0.66 0.02 -0.08 -0.04 0.93 0.18 1ceeB1 LEU 34 HD23 -0.80 -0.01 0.01 -0.04 0.89 0.05 1ceeB1 ASP 35 H -0.17 0.04 0.09 -0.55 8.40 7.82 1ceeB1 ASP 35 HA -0.04 0.28 0.50 -0.75 4.63 4.60 1ceeB1 ASP 35 HB2 -0.04 0.05 0.14 -0.04 2.71 2.82 1ceeB1 ASP 35 HB3 -0.01 -0.36 0.04 -0.04 2.70 2.33 1ceeB1 PRO 36 HA -0.02 0.16 0.38 -0.51 4.44 4.45 1ceeB1 PRO 36 HB2 -0.00 -0.03 0.11 -0.04 2.28 2.32 1ceeB1 PRO 36 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 1ceeB1 PRO 36 HG2 -0.01 0.06 0.12 -0.04 2.03 2.16 1ceeB1 PRO 36 HG3 -0.01 0.13 0.12 -0.04 2.03 2.22 1ceeB1 PRO 36 HD2 -0.01 0.04 0.24 -0.04 3.68 3.90 1ceeB1 PRO 36 HD3 -0.02 0.27 0.26 -0.04 3.65 4.12 1ceeB1 ASP 37 H 0.01 0.16 -0.04 -0.55 8.40 7.97 1ceeB1 ASP 37 HA 0.02 0.17 0.50 -0.75 4.63 4.56 1ceeB1 ASP 37 HB2 0.02 0.02 0.12 -0.04 2.71 2.82 1ceeB1 ASP 37 HB3 0.03 0.02 -0.03 -0.04 2.70 2.68 1ceeB1 LEU 38 H 0.03 0.05 -0.24 -0.55 8.37 7.67 1ceeB1 LEU 38 HA 0.19 0.07 0.37 -0.75 4.35 4.23 1ceeB1 LEU 38 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.61 1ceeB1 LEU 38 HB3 0.20 0.01 0.05 -0.04 1.64 1.87 1ceeB1 LEU 38 HG 0.08 -0.05 0.04 -0.04 1.64 1.67 1ceeB1 LEU 38 HD13 0.08 0.01 0.03 -0.04 0.93 1.00 1ceeB1 LEU 38 HD23 0.23 0.02 -0.01 -0.04 0.89 1.09 1ceeB1 ARG 39 H -0.00 0.43 -0.60 -0.55 8.46 7.73 1ceeB1 ARG 39 HA -0.04 -0.04 0.34 -0.75 4.34 3.84 1ceeB1 ARG 39 HB2 -0.01 0.29 0.16 -0.04 1.90 2.29 1ceeB1 ARG 39 HB3 -0.01 -0.01 -0.06 -0.04 1.80 1.68 1ceeB1 ARG 39 HG2 -0.06 -0.07 -0.05 -0.04 1.67 1.45 1ceeB1 ARG 39 HG3 -0.07 0.08 -0.30 -0.04 1.67 1.34 1ceeB1 ARG 39 HD2 -0.04 -0.00 -0.10 -0.04 3.22 3.03 1ceeB1 ARG 39 HD3 -0.03 -0.04 -0.14 -0.04 3.22 2.97 1ceeB1 SER 40 H 0.03 0.33 -0.23 -0.55 8.46 8.04 1ceeB1 SER 40 HA 0.02 0.11 0.47 -0.75 4.49 4.33 1ceeB1 SER 40 HB2 0.02 0.06 0.15 -0.04 3.95 4.14 1ceeB1 SER 40 HB3 0.02 0.01 -0.06 -0.04 3.93 3.85 1ceeB1 LEU 41 H 0.08 0.26 -0.24 -0.55 8.37 7.93 1ceeB1 LEU 41 HA 0.01 0.14 0.48 -0.75 4.35 4.23 1ceeB1 LEU 41 HB2 0.13 -0.06 0.13 -0.04 1.64 1.80 1ceeB1 LEU 41 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.58 1ceeB1 LEU 41 HG 0.05 0.26 -0.06 -0.04 1.64 1.85 1ceeB1 LEU 41 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 1ceeB1 LEU 41 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1ceeB1 PHE 42 H 0.32 1.01 0.07 -0.55 8.34 9.19 1ceeB1 PHE 42 HA -0.07 -0.05 0.45 -0.75 4.62 4.19 1ceeB1 PHE 42 HB2 -0.04 0.23 0.19 -0.04 3.15 3.49 1ceeB1 PHE 42 HB3 -0.11 0.00 0.00 -0.04 3.06 2.92 1ceeB1 PHE 42 HD2 -0.04 0.07 0.06 -0.04 7.28 7.32 1ceeB1 PHE 42 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.37 1ceeB1 PHE 42 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1ceeB1 SER 43 H 0.10 0.41 -0.14 -0.55 8.46 8.29 1ceeB1 SER 43 HA -0.03 0.28 0.12 -0.75 4.49 4.11 1ceeB1 SER 43 HB2 0.01 -0.02 0.11 -0.04 3.95 4.00 1ceeB1 SER 43 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 1ceeB1 ARG 44 H 0.00 0.04 -1.10 -0.55 8.46 6.85 1ceeB1 ARG 44 HA -0.02 0.06 0.58 -0.75 4.34 4.20 1ceeB1 ARG 44 HB2 -0.01 0.12 0.11 -0.04 1.90 2.08 1ceeB1 ARG 44 HB3 -0.02 0.01 0.16 -0.04 1.80 1.91 1ceeB1 ARG 44 HG2 -0.02 -0.01 0.16 -0.04 1.67 1.75 1ceeB1 ARG 44 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.60 1ceeB1 ARG 44 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.08 1ceeB1 ARG 44 HD3 -0.03 0.05 -0.14 -0.04 3.22 3.07 1ceeB1 ALA 45 H -0.08 0.31 -0.16 -0.55 8.40 7.93 1ceeB1 ALA 45 HA -0.09 0.14 0.79 -0.75 4.34 4.42 1ceeB1 ALA 45 HB3 -0.19 -0.05 0.13 -0.04 1.41 1.26 1ceeB1 GLY 46 H -0.22 0.08 0.22 -0.55 8.43 7.96 1ceeB1 GLY 46 HA2 -0.11 0.24 0.88 -0.51 4.01 4.51 1ceeB1 GLY 46 HA3 -0.17 -0.01 0.34 -0.51 4.01 3.66 1ceeB1 ILE 47 H -0.19 0.33 0.04 -0.55 8.25 7.88 1ceeB1 ILE 47 HA -0.36 0.15 0.58 -0.75 4.18 3.79 1ceeB1 ILE 47 HB -0.09 -0.04 -0.35 -0.04 1.89 1.36 1ceeB1 ILE 47 HG12 -0.11 -0.02 -0.04 -0.04 1.49 1.28 1ceeB1 ILE 47 HG13 0.04 -0.06 -0.07 -0.04 1.21 1.08 1ceeB1 ILE 47 HG23 -0.33 0.01 0.04 -0.04 0.93 0.61 1ceeB1 ILE 47 HD13 -1.09 -0.03 -0.21 -0.04 0.88 -0.49 1ceeB1 SER 48 H -0.10 0.11 -0.95 -0.55 8.46 6.97 1ceeB1 SER 48 HA -0.04 0.38 0.51 -0.75 4.49 4.59 1ceeB1 SER 48 HB2 -0.03 -0.09 0.16 -0.04 3.95 3.94 1ceeB1 SER 48 HB3 -0.05 0.15 -0.14 -0.04 3.93 3.86 1ceeB1 GLU 49 H -0.02 0.15 0.09 -0.55 8.60 8.28 1ceeB1 GLU 49 HA -0.00 0.05 0.30 -0.75 4.29 3.89 1ceeB1 GLU 49 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1ceeB1 GLU 49 HB3 0.01 0.02 -0.15 -0.04 1.99 1.83 1ceeB1 GLU 49 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 1ceeB1 GLU 49 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 1ceeB1 ALA 50 H -0.01 -0.05 -0.82 -0.55 8.40 6.98 1ceeB1 ALA 50 HA 0.03 0.01 0.30 -0.75 4.34 3.92 1ceeB1 ALA 50 HB3 0.06 0.04 -0.05 -0.04 1.41 1.42 1ceeB1 GLN 51 H 0.04 0.43 0.35 -0.55 8.47 8.75 1ceeB1 GLN 51 HA 0.03 -0.03 0.34 -0.75 4.36 3.94 1ceeB1 GLN 51 HB2 0.03 0.26 -0.28 -0.04 2.15 2.12 1ceeB1 GLN 51 HB3 0.03 -0.17 0.14 -0.04 2.02 1.97 1ceeB1 GLN 51 HG2 0.02 0.09 -0.11 -0.04 2.40 2.36 1ceeB1 GLN 51 HG3 0.01 -0.03 -0.20 -0.04 2.39 2.14 1ceeB1 GLN 51 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 1ceeB1 GLN 51 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1ceeB1 LEU 52 H 0.03 -0.01 0.10 -0.55 8.37 7.95 1ceeB1 LEU 52 HA 0.06 0.19 0.52 -0.75 4.35 4.36 1ceeB1 LEU 52 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1ceeB1 LEU 52 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 1ceeB1 LEU 52 HG 0.04 0.06 0.09 -0.04 1.64 1.78 1ceeB1 LEU 52 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 1ceeB1 LEU 52 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1ceeB1 THR 53 H 0.04 0.12 0.00 -0.55 8.28 7.89 1ceeB1 THR 53 HA 0.04 0.02 0.46 -0.75 4.39 4.15 1ceeB1 THR 53 HB 0.06 0.01 -0.08 -0.04 4.32 4.26 1ceeB1 THR 53 HG23 0.05 0.07 0.06 -0.04 1.22 1.36 1ceeB1 ASP 54 H 0.02 0.15 0.08 -0.55 8.40 8.11 1ceeB1 ASP 54 HA 0.02 -0.05 0.46 -0.75 4.63 4.30 1ceeB1 ASP 54 HB2 0.02 0.02 0.16 -0.04 2.71 2.86 1ceeB1 ASP 54 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 1ceeB1 ALA 55 H 0.02 -0.00 0.27 -0.55 8.40 8.14 1ceeB1 ALA 55 HA 0.02 0.24 0.87 -0.75 4.34 4.72 1ceeB1 ALA 55 HB3 0.02 0.02 0.01 -0.04 1.41 1.43 1ceeB1 GLU 56 H 0.01 -0.10 0.09 -0.55 8.60 8.06 1ceeB1 GLU 56 HA 0.01 -0.07 0.38 -0.75 4.29 3.86 1ceeB1 GLU 56 HB2 0.01 0.10 -0.43 -0.04 2.09 1.73 1ceeB1 GLU 56 HB3 0.01 -0.00 0.12 -0.04 1.99 2.08 1ceeB1 GLU 56 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 1ceeB1 GLU 56 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1ceeB1 THR 57 H 0.01 0.09 -0.04 -0.55 8.28 7.79 1ceeB1 THR 57 HA 0.01 0.29 0.84 -0.75 4.39 4.78 1ceeB1 THR 57 HB 0.00 -0.01 0.08 -0.04 4.32 4.36 1ceeB1 THR 57 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 1ceeB1 SER 58 H 0.01 0.13 -0.38 -0.55 8.46 7.67 1ceeB1 SER 58 HA 0.00 -0.02 0.32 -0.75 4.49 4.04 1ceeB1 SER 58 HB2 0.00 0.11 0.30 -0.04 3.95 4.33 1ceeB1 SER 58 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1ceeB1 LYS 59 H 0.00 0.09 -0.03 -0.55 8.42 7.93 1ceeB1 LYS 59 HA 0.00 0.23 0.40 -0.75 4.32 4.20 1ceeB1 LYS 59 HB2 0.00 0.06 0.05 -0.04 1.87 1.94 1ceeB1 LYS 59 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 1ceeB1 LYS 59 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1ceeB1 LYS 59 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1ceeB1 LYS 59 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1ceeB1 LYS 59 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1ceeB1 LYS 59 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1ceeB1 LYS 59 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94