============================================================================= 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. HIS 3 0.900 42.799 116.365 127.205 -99.200 -91.000 HIS 21 0.900 22.713 93.610 133.223 -99.200 -91.000 HIS 22 0.900 20.114 100.363 133.616 -99.200 -91.000 HIS 36 0.900 -4.175 88.924 159.436 -99.200 -91.000 HIS 42 0.900 14.191 90.611 159.100 -99.200 -91.000 HIS 43 0.900 12.546 97.572 157.196 -99.200 -91.000 TYR 50 0.840 0.026 95.559 167.821 -99.200 -91.000 TYR 51 0.840 10.025 94.246 164.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dllY1 ALA 2 HA -0.03 -0.03 0.12 -0.75 4.34 3.65 3dllY1 ALA 2 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.32 3dllY1 LYS 3 H -0.01 0.11 -0.01 -0.55 8.42 7.95 3dllY1 LYS 3 HA -0.00 0.18 0.94 -0.75 4.32 4.68 3dllY1 LYS 3 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 3dllY1 LYS 3 HB3 0.02 0.23 0.14 -0.04 1.79 2.15 3dllY1 LYS 3 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 3dllY1 LYS 3 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 3dllY1 LYS 3 HD2 -0.01 0.08 -0.61 -0.04 1.69 1.10 3dllY1 LYS 3 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.50 3dllY1 LYS 3 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 3dllY1 LYS 3 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 3dllY1 HIS 4 H -0.02 0.24 -0.10 -0.55 8.41 7.99 3dllY1 HIS 4 HA 0.00 -0.03 0.27 -0.75 4.63 4.12 3dllY1 HIS 4 HB2 0.00 0.00 0.12 -0.04 3.26 3.35 3dllY1 HIS 4 HB3 0.00 -0.01 0.00 -0.04 3.20 3.15 3dllY1 HIS 4 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 3dllY1 HIS 4 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 3dllY1 PRO 5 HA 0.03 0.22 1.08 -0.51 4.44 5.27 3dllY1 PRO 5 HB2 0.02 -0.02 -0.06 -0.04 2.28 2.19 3dllY1 PRO 5 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 3dllY1 PRO 5 HG2 0.02 0.00 -0.03 -0.04 2.03 1.99 3dllY1 PRO 5 HG3 0.01 0.02 -0.15 -0.04 2.03 1.87 3dllY1 PRO 5 HD2 0.06 0.07 0.04 -0.04 3.68 3.81 3dllY1 PRO 5 HD3 0.14 0.01 0.06 -0.04 3.65 3.82 3dllY1 VAL 6 H 0.02 0.45 0.28 -0.55 8.24 8.44 3dllY1 VAL 6 HA 0.02 0.03 0.49 -0.75 4.13 3.91 3dllY1 VAL 6 HB 0.02 0.21 -0.26 -0.04 2.12 2.05 3dllY1 VAL 6 HG13 0.01 0.01 -0.23 -0.04 0.97 0.73 3dllY1 VAL 6 HG23 0.01 -0.01 0.09 -0.04 0.95 0.99 3dllY1 PRO 7 HA 0.01 0.11 0.61 -0.51 4.44 4.66 3dllY1 PRO 7 HB2 0.01 -0.09 0.03 -0.04 2.28 2.18 3dllY1 PRO 7 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3dllY1 PRO 7 HG2 0.01 0.03 0.00 -0.04 2.03 2.03 3dllY1 PRO 7 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 3dllY1 PRO 7 HD2 0.01 0.15 0.23 -0.04 3.68 4.02 3dllY1 PRO 7 HD3 0.01 0.14 0.10 -0.04 3.65 3.86 3dllY1 LYS 8 H 0.01 0.07 0.13 -0.55 8.42 8.07 3dllY1 LYS 8 HA 0.01 0.34 1.13 -0.75 4.32 5.04 3dllY1 LYS 8 HB2 0.00 -0.02 0.02 -0.04 1.87 1.84 3dllY1 LYS 8 HB3 0.00 0.00 -0.01 -0.04 1.79 1.74 3dllY1 LYS 8 HG2 0.00 -0.01 0.11 -0.04 1.46 1.52 3dllY1 LYS 8 HG3 0.01 0.08 0.00 -0.04 1.46 1.50 3dllY1 LYS 8 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3dllY1 LYS 8 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 3dllY1 LYS 8 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 3dllY1 LYS 8 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3dllY1 LYS 9 H 0.00 0.08 -0.09 -0.55 8.42 7.85 3dllY1 LYS 9 HA 0.00 0.08 0.47 -0.75 4.32 4.12 3dllY1 LYS 9 HB2 0.00 -0.09 -0.10 -0.04 1.87 1.64 3dllY1 LYS 9 HB3 0.00 0.05 -0.10 -0.04 1.79 1.70 3dllY1 LYS 9 HG2 0.00 0.30 -0.10 -0.04 1.46 1.62 3dllY1 LYS 9 HG3 0.00 -0.06 -0.03 -0.04 1.46 1.33 3dllY1 LYS 9 HD2 0.00 -0.05 0.04 -0.04 1.69 1.65 3dllY1 LYS 9 HD3 0.00 -0.06 0.10 -0.04 1.68 1.68 3dllY1 LYS 9 HE2 0.00 -0.08 0.07 -0.04 2.99 2.94 3dllY1 LYS 9 HE3 0.00 0.07 0.18 -0.04 2.99 3.20 3dllY1 LYS 10 H 0.00 0.16 0.03 -0.55 8.42 8.05 3dllY1 LYS 10 HA 0.00 -0.00 0.30 -0.75 4.32 3.87 3dllY1 LYS 10 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 3dllY1 LYS 10 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 3dllY1 LYS 10 HG2 0.00 0.17 -0.28 -0.04 1.46 1.31 3dllY1 LYS 10 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 3dllY1 LYS 10 HD2 0.00 -0.07 -0.13 -0.04 1.69 1.45 3dllY1 LYS 10 HD3 0.00 0.02 -0.09 -0.04 1.68 1.58 3dllY1 LYS 10 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 3dllY1 LYS 10 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3dllY1 THR 11 H 0.01 0.02 0.20 -0.55 8.28 7.96 3dllY1 THR 11 HA 0.00 0.01 0.57 -0.75 4.39 4.21 3dllY1 THR 11 HB 0.00 -0.05 0.10 -0.04 4.32 4.33 3dllY1 THR 11 HG23 0.01 -0.00 0.12 -0.04 1.22 1.30 3dllY1 SER 12 H 0.00 0.10 0.25 -0.55 8.46 8.26 3dllY1 SER 12 HA 0.00 0.13 0.29 -0.75 4.49 4.16 3dllY1 SER 12 HB2 -0.00 0.03 0.20 -0.04 3.95 4.14 3dllY1 SER 12 HB3 -0.00 0.14 0.21 -0.04 3.93 4.24 3dllY1 LYS 13 H -0.00 0.16 0.16 -0.55 8.42 8.18 3dllY1 LYS 13 HA 0.00 0.26 0.68 -0.75 4.32 4.50 3dllY1 LYS 13 HB2 -0.00 0.05 0.13 -0.04 1.87 2.01 3dllY1 LYS 13 HB3 0.00 0.03 0.08 -0.04 1.79 1.86 3dllY1 LYS 13 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.38 3dllY1 LYS 13 HG3 -0.00 0.02 -0.19 -0.04 1.46 1.24 3dllY1 LYS 13 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 3dllY1 LYS 13 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 3dllY1 LYS 13 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 3dllY1 LYS 13 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 3dllY1 SER 14 H -0.00 -0.03 -0.27 -0.55 8.46 7.61 3dllY1 SER 14 HA -0.01 0.21 0.55 -0.75 4.49 4.48 3dllY1 SER 14 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 3dllY1 SER 14 HB3 -0.01 -0.17 0.17 -0.04 3.93 3.88 3dllY1 LYS 15 H -0.01 0.08 -0.04 -0.55 8.42 7.90 3dllY1 LYS 15 HA -0.02 0.08 0.29 -0.75 4.32 3.92 3dllY1 LYS 15 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 3dllY1 LYS 15 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 3dllY1 LYS 15 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.37 3dllY1 LYS 15 HG3 -0.00 0.08 -0.40 -0.04 1.46 1.10 3dllY1 LYS 15 HD2 -0.01 -0.05 -0.19 -0.04 1.69 1.40 3dllY1 LYS 15 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.59 3dllY1 LYS 15 HE2 0.00 0.04 -0.08 -0.04 2.99 2.91 3dllY1 LYS 15 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 3dllY1 ARG 16 H -0.00 0.36 -0.42 -0.55 8.46 7.84 3dllY1 ARG 16 HA 0.00 0.01 0.29 -0.75 4.34 3.89 3dllY1 ARG 16 HB2 0.00 0.33 0.12 -0.04 1.90 2.31 3dllY1 ARG 16 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 3dllY1 ARG 16 HG2 0.02 -0.05 0.11 -0.04 1.67 1.70 3dllY1 ARG 16 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 3dllY1 ARG 16 HD2 0.01 -0.00 -0.22 -0.04 3.22 2.97 3dllY1 ARG 16 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3dllY1 ASP 17 H -0.01 0.61 -0.90 -0.55 8.40 7.56 3dllY1 ASP 17 HA -0.02 0.09 0.86 -0.75 4.63 4.80 3dllY1 ASP 17 HB2 -0.02 0.22 0.24 -0.04 2.71 3.10 3dllY1 ASP 17 HB3 -0.03 -0.10 0.01 -0.04 2.70 2.54 3dllY1 MET 18 H -0.03 0.32 0.09 -0.55 8.47 8.29 3dllY1 MET 18 HA -0.08 0.05 0.40 -0.75 4.52 4.13 3dllY1 MET 18 HB2 -0.06 0.01 0.16 -0.04 2.15 2.22 3dllY1 MET 18 HB3 -0.05 -0.03 0.06 -0.04 2.03 1.97 3dllY1 MET 18 HG2 -0.03 -0.09 -0.07 -0.04 2.63 2.41 3dllY1 MET 18 HG3 -0.03 0.06 -0.04 -0.04 2.56 2.51 3dllY1 MET 18 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.94 3dllY1 ARG 19 H -0.06 0.07 -1.19 -0.55 8.46 6.73 3dllY1 ARG 19 HA -0.05 0.09 0.58 -0.75 4.34 4.21 3dllY1 ARG 19 HB2 -0.01 -0.00 -0.06 -0.04 1.90 1.79 3dllY1 ARG 19 HB3 -0.01 0.13 0.02 -0.04 1.80 1.90 3dllY1 ARG 19 HG2 0.05 -0.01 -0.15 -0.04 1.67 1.52 3dllY1 ARG 19 HG3 0.02 -0.02 0.00 -0.04 1.67 1.64 3dllY1 ARG 19 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 3dllY1 ARG 19 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 3dllY1 ARG 20 H -0.11 0.24 -0.01 -0.55 8.46 8.02 3dllY1 ARG 20 HA -0.95 0.05 0.33 -0.75 4.34 3.01 3dllY1 ARG 20 HB2 -0.09 0.13 0.19 -0.04 1.90 2.09 3dllY1 ARG 20 HB3 -0.05 -0.09 0.23 -0.04 1.80 1.85 3dllY1 ARG 20 HG2 0.23 -0.04 0.08 -0.04 1.67 1.90 3dllY1 ARG 20 HG3 0.00 0.03 0.18 -0.04 1.67 1.84 3dllY1 ARG 20 HD2 0.02 0.01 0.16 -0.04 3.22 3.36 3dllY1 ARG 20 HD3 0.09 -0.06 0.08 -0.04 3.22 3.29 3dllY1 SER 21 H -0.28 0.26 -0.82 -0.55 8.46 7.07 3dllY1 SER 21 HA -0.18 0.04 0.34 -0.75 4.49 3.94 3dllY1 SER 21 HB2 -0.21 -0.03 0.17 -0.04 3.95 3.84 3dllY1 SER 21 HB3 -0.19 -0.01 0.04 -0.04 3.93 3.72 3dllY1 HIS 22 H -0.30 0.20 -0.55 -0.55 8.41 7.21 3dllY1 HIS 22 HA -0.02 0.19 0.91 -0.75 4.63 4.95 3dllY1 HIS 22 HB2 -0.05 0.02 -0.11 -0.04 3.26 3.08 3dllY1 HIS 22 HB3 0.03 -0.01 0.08 -0.04 3.20 3.25 3dllY1 HIS 22 HD2 -0.03 0.03 -0.07 -0.04 6.97 6.86 3dllY1 HIS 22 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.64 3dllY1 HIS 23 H -0.08 0.36 0.22 -0.55 8.41 8.36 3dllY1 HIS 23 HA 0.04 0.15 0.57 -0.75 4.63 4.64 3dllY1 HIS 23 HB2 0.02 0.06 0.15 -0.04 3.26 3.45 3dllY1 HIS 23 HB3 0.02 -0.03 0.11 -0.04 3.20 3.25 3dllY1 HIS 23 HD2 0.01 -0.01 0.09 -0.04 6.97 7.02 3dllY1 HIS 23 HE1 0.05 0.02 -0.09 -0.04 7.75 7.69 3dllY1 ALA 24 H 0.08 0.03 -0.22 -0.55 8.40 7.75 3dllY1 ALA 24 HA 0.05 -0.08 0.38 -0.75 4.34 3.94 3dllY1 ALA 24 HB3 0.04 0.02 0.00 -0.04 1.41 1.43 3dllY1 LEU 25 H 0.03 -0.00 0.21 -0.55 8.37 8.06 3dllY1 LEU 25 HA 0.03 0.10 0.49 -0.75 4.35 4.21 3dllY1 LEU 25 HB2 0.02 -0.05 0.16 -0.04 1.64 1.73 3dllY1 LEU 25 HB3 0.01 0.01 -0.09 -0.04 1.64 1.53 3dllY1 LEU 25 HG 0.01 -0.00 0.09 -0.04 1.64 1.69 3dllY1 LEU 25 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 3dllY1 LEU 25 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3dllY1 THR 26 H 0.01 0.13 0.14 -0.55 8.28 8.01 3dllY1 THR 26 HA 0.01 0.16 0.89 -0.75 4.39 4.70 3dllY1 THR 26 HB 0.01 0.07 -0.09 -0.04 4.32 4.27 3dllY1 THR 26 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 3dllY1 ALA 27 H 0.01 0.11 0.10 -0.55 8.40 8.08 3dllY1 ALA 27 HA 0.00 0.08 0.40 -0.75 4.34 4.07 3dllY1 ALA 27 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 3dllY1 PRO 28 HA -0.01 0.04 0.43 -0.51 4.44 4.39 3dllY1 PRO 28 HB2 -0.01 -0.04 -0.01 -0.04 2.28 2.19 3dllY1 PRO 28 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.01 3dllY1 PRO 28 HG2 -0.01 0.01 0.08 -0.04 2.03 2.06 3dllY1 PRO 28 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 3dllY1 PRO 28 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 3dllY1 PRO 28 HD3 -0.00 0.20 0.25 -0.04 3.65 4.06 3dllY1 ASN 29 H -0.00 0.11 0.11 -0.55 8.53 8.20 3dllY1 ASN 29 HA 0.01 0.18 0.66 -0.75 4.76 4.86 3dllY1 ASN 29 HB2 0.01 0.01 0.14 -0.04 2.88 3.00 3dllY1 ASN 29 HB3 0.02 -0.06 0.25 -0.04 2.79 2.96 3dllY1 ASN 29 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 3dllY1 ASN 29 HD22 0.03 -0.04 0.02 -0.04 7.74 7.70 3dllY1 LEU 30 H 0.00 0.33 -0.10 -0.55 8.37 8.06 3dllY1 LEU 30 HA 0.00 0.08 0.48 -0.75 4.35 4.16 3dllY1 LEU 30 HB2 0.00 0.00 0.03 -0.04 1.64 1.63 3dllY1 LEU 30 HB3 0.01 0.00 -0.14 -0.04 1.64 1.47 3dllY1 LEU 30 HG -0.01 0.01 -0.17 -0.04 1.64 1.44 3dllY1 LEU 30 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 3dllY1 LEU 30 HD23 -0.02 0.00 -0.34 -0.04 0.89 0.49 3dllY1 THR 31 H 0.02 0.59 0.31 -0.55 8.28 8.65 3dllY1 THR 31 HA 0.02 0.10 0.73 -0.75 4.39 4.49 3dllY1 THR 31 HB 0.04 0.03 0.01 -0.04 4.32 4.36 3dllY1 THR 31 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 3dllY1 GLU 32 H 0.03 0.16 0.10 -0.55 8.60 8.34 3dllY1 GLU 32 HA 0.04 0.01 0.52 -0.75 4.29 4.11 3dllY1 GLU 32 HB2 0.03 -0.04 0.08 -0.04 2.09 2.11 3dllY1 GLU 32 HB3 0.07 0.04 -0.04 -0.04 1.99 2.02 3dllY1 GLU 32 HG2 0.07 0.57 0.15 -0.04 2.34 3.09 3dllY1 GLU 32 HG3 0.04 -0.23 -0.04 -0.04 2.34 2.07 3dllY1 CYS 33 H 0.06 0.20 -0.38 -0.55 8.50 7.83 3dllY1 CYS 33 HA 0.02 0.22 0.48 -0.75 4.58 4.55 3dllY1 CYS 33 HB2 0.03 0.13 0.03 -0.04 2.97 3.12 3dllY1 CYS 33 HB3 0.01 -0.13 -0.07 -0.04 2.97 2.74 3dllY1 PRO 34 HA -0.15 0.17 0.47 -0.51 4.44 4.42 3dllY1 PRO 34 HB2 -0.09 -0.03 0.03 -0.04 2.28 2.15 3dllY1 PRO 34 HB3 -0.07 0.06 0.14 -0.04 2.02 2.10 3dllY1 PRO 34 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 3dllY1 PRO 34 HG3 -0.01 0.11 0.02 -0.04 2.03 2.10 3dllY1 PRO 34 HD2 -0.02 0.05 0.16 -0.04 3.68 3.83 3dllY1 PRO 34 HD3 0.00 0.26 0.19 -0.04 3.65 4.07 3dllY1 GLN 35 H -0.23 -0.12 -0.65 -0.55 8.47 6.93 3dllY1 GLN 35 HA -0.35 0.28 0.74 -0.75 4.36 4.28 3dllY1 GLN 35 HB2 -0.31 -0.54 0.24 -0.04 2.15 1.51 3dllY1 GLN 35 HB3 -0.50 0.12 0.07 -0.04 2.02 1.67 3dllY1 GLN 35 HG2 -0.18 -0.11 -0.18 -0.04 2.40 1.89 3dllY1 GLN 35 HG3 -0.38 -0.01 -0.07 -0.04 2.39 1.89 3dllY1 GLN 35 HE21 -0.07 0.11 -0.11 -0.04 6.97 6.86 3dllY1 GLN 35 HE22 -0.05 -0.11 -0.15 -0.04 7.69 7.35 3dllY1 CYS 36 H -0.15 0.14 0.10 -0.55 8.50 8.03 3dllY1 CYS 36 HA -0.03 0.13 0.30 -0.75 4.58 4.22 3dllY1 CYS 36 HB2 0.02 0.06 0.11 -0.04 2.97 3.11 3dllY1 CYS 36 HB3 0.00 0.08 0.12 -0.04 2.97 3.14 3dllY1 HIS 37 H -0.14 -0.28 -1.63 -0.55 8.41 5.82 3dllY1 HIS 37 HA -0.01 0.48 0.29 -0.75 4.63 4.63 3dllY1 HIS 37 HB2 -0.02 0.04 -0.31 -0.04 3.26 2.93 3dllY1 HIS 37 HB3 -0.01 -0.09 0.11 -0.04 3.20 3.17 3dllY1 HIS 37 HD2 -0.03 -0.06 -0.06 -0.04 6.97 6.78 3dllY1 HIS 37 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.60 3dllY1 GLY 38 H 0.05 -0.08 -1.10 -0.55 8.43 6.75 3dllY1 GLY 38 HA2 0.04 0.11 0.61 -0.51 4.01 4.26 3dllY1 GLY 38 HA3 0.03 0.02 0.24 -0.51 4.01 3.79 3dllY1 LYS 39 H 0.02 0.14 0.15 -0.55 8.42 8.18 3dllY1 LYS 39 HA 0.03 0.11 0.37 -0.75 4.32 4.08 3dllY1 LYS 39 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 3dllY1 LYS 39 HB3 0.01 0.03 -0.08 -0.04 1.79 1.71 3dllY1 LYS 39 HG2 0.02 -0.04 0.15 -0.04 1.46 1.55 3dllY1 LYS 39 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 3dllY1 LYS 39 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3dllY1 LYS 39 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 3dllY1 LYS 39 HE2 0.02 0.07 -0.57 -0.04 2.99 2.47 3dllY1 LYS 39 HE3 0.02 -0.05 -0.16 -0.04 2.99 2.77 3dllY1 LYS 40 H 0.03 0.68 0.44 -0.55 8.42 9.01 3dllY1 LYS 40 HA 0.01 0.13 1.00 -0.75 4.32 4.71 3dllY1 LYS 40 HB2 0.04 -0.05 0.14 -0.04 1.87 1.96 3dllY1 LYS 40 HB3 0.04 -0.05 0.07 -0.04 1.79 1.80 3dllY1 LYS 40 HG2 0.04 -0.02 -0.14 -0.04 1.46 1.30 3dllY1 LYS 40 HG3 0.04 0.11 -0.62 -0.04 1.46 0.95 3dllY1 LYS 40 HD2 0.10 0.11 -0.04 -0.04 1.69 1.82 3dllY1 LYS 40 HD3 0.09 -0.14 0.01 -0.04 1.68 1.59 3dllY1 LYS 40 HE2 0.06 -0.02 -0.13 -0.04 2.99 2.85 3dllY1 LYS 40 HE3 0.08 0.04 -0.11 -0.04 2.99 2.96 3dllY1 LEU 41 H -0.03 0.11 0.13 -0.55 8.37 8.04 3dllY1 LEU 41 HA -0.04 0.10 0.51 -0.75 4.35 4.16 3dllY1 LEU 41 HB2 -0.13 0.01 0.07 -0.04 1.64 1.55 3dllY1 LEU 41 HB3 -0.29 -0.02 -0.03 -0.04 1.64 1.26 3dllY1 LEU 41 HG -0.46 0.05 -0.05 -0.04 1.64 1.14 3dllY1 LEU 41 HD13 -0.08 -0.03 0.02 -0.04 0.93 0.80 3dllY1 LEU 41 HD23 -0.22 0.01 -0.01 -0.04 0.89 0.62 3dllY1 SER 42 H 0.01 0.18 0.13 -0.55 8.46 8.23 3dllY1 SER 42 HA 0.12 0.12 0.79 -0.75 4.49 4.77 3dllY1 SER 42 HB2 0.09 0.07 0.08 -0.04 3.95 4.15 3dllY1 SER 42 HB3 0.14 0.00 0.19 -0.04 3.93 4.22 3dllY1 HIS 43 H 0.19 0.23 0.20 -0.55 8.41 8.49 3dllY1 HIS 43 HA 0.29 0.00 0.33 -0.75 4.63 4.50 3dllY1 HIS 43 HB2 0.22 0.53 0.78 -0.04 3.26 4.75 3dllY1 HIS 43 HB3 0.13 -0.05 0.20 -0.04 3.20 3.43 3dllY1 HIS 43 HD2 0.09 -0.01 0.04 -0.04 6.97 7.05 3dllY1 HIS 43 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 3dllY1 HIS 44 H 0.29 0.14 -0.29 -0.55 8.41 8.01 3dllY1 HIS 44 HA -0.16 0.19 0.81 -0.75 4.63 4.71 3dllY1 HIS 44 HB2 -0.01 0.01 -0.12 -0.04 3.26 3.10 3dllY1 HIS 44 HB3 -0.07 -0.00 0.08 -0.04 3.20 3.17 3dllY1 HIS 44 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.89 3dllY1 HIS 44 HE1 0.02 0.03 -0.08 -0.04 7.75 7.67 3dllY1 ILE 45 H -0.16 0.12 0.08 -0.55 8.25 7.74 3dllY1 ILE 45 HA -0.25 0.08 0.41 -0.75 4.18 3.67 3dllY1 ILE 45 HB -0.07 -0.01 -0.00 -0.04 1.89 1.77 3dllY1 ILE 45 HG12 -0.27 0.01 -0.05 -0.04 1.49 1.14 3dllY1 ILE 45 HG13 -0.29 -0.02 0.04 -0.04 1.21 0.90 3dllY1 ILE 45 HG23 0.00 0.02 -0.40 -0.04 0.93 0.52 3dllY1 ILE 45 HD13 -0.08 -0.02 0.02 -0.04 0.88 0.76 3dllY1 CYS 46 H 0.12 0.36 0.14 -0.55 8.50 8.56 3dllY1 CYS 46 HA 0.05 0.09 0.46 -0.75 4.58 4.42 3dllY1 CYS 46 HB2 0.08 0.07 0.13 -0.04 2.97 3.21 3dllY1 CYS 46 HB3 0.12 0.10 0.25 -0.04 2.97 3.39 3dllY1 PRO 47 HA 0.02 0.10 0.33 -0.51 4.44 4.37 3dllY1 PRO 47 HB2 0.02 0.08 0.05 -0.04 2.28 2.38 3dllY1 PRO 47 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 3dllY1 PRO 47 HG2 0.02 -0.48 0.16 -0.04 2.03 1.69 3dllY1 PRO 47 HG3 0.01 0.13 0.14 -0.04 2.03 2.27 3dllY1 PRO 47 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 3dllY1 PRO 47 HD3 0.02 0.15 0.31 -0.04 3.65 4.09 3dllY1 ASN 48 H 0.03 0.10 -0.08 -0.55 8.53 8.03 3dllY1 ASN 48 HA 0.03 0.13 0.35 -0.75 4.76 4.51 3dllY1 ASN 48 HB2 0.04 -0.13 0.09 -0.04 2.88 2.83 3dllY1 ASN 48 HB3 0.03 0.04 -0.02 -0.04 2.79 2.80 3dllY1 ASN 48 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 3dllY1 ASN 48 HD22 0.03 -0.07 -0.05 -0.04 7.74 7.61 3dllY1 CYS 49 H 0.07 -0.03 -0.03 -0.55 8.50 7.96 3dllY1 CYS 49 HA 0.10 0.22 0.77 -0.75 4.58 4.91 3dllY1 CYS 49 HB2 0.28 0.07 0.10 -0.04 2.97 3.39 3dllY1 CYS 49 HB3 0.06 -0.04 0.12 -0.04 2.97 3.07 3dllY1 GLY 50 H 0.09 0.37 -0.23 -0.55 8.43 8.11 3dllY1 GLY 50 HA2 0.04 0.08 0.20 -0.51 4.01 3.81 3dllY1 GLY 50 HA3 0.02 0.32 0.43 -0.51 4.01 4.27 3dllY1 TYR 51 H 0.26 -0.06 -0.16 -0.55 8.29 7.78 3dllY1 TYR 51 HA 0.05 0.19 0.93 -0.75 4.56 4.97 3dllY1 TYR 51 HB2 0.02 -0.19 0.05 -0.04 3.06 2.90 3dllY1 TYR 51 HB3 0.02 -0.10 -0.12 -0.04 2.98 2.74 3dllY1 TYR 51 HD2 0.00 -0.03 -0.25 -0.04 7.15 6.84 3dllY1 TYR 51 HE2 -0.00 0.03 -0.09 -0.04 6.85 6.74 3dllY1 TYR 52 H 0.17 0.29 -0.04 -0.55 8.29 8.16 3dllY1 TYR 52 HA 0.04 0.14 0.67 -0.75 4.56 4.65 3dllY1 TYR 52 HB2 0.02 -0.04 -0.18 -0.04 3.06 2.82 3dllY1 TYR 52 HB3 0.00 -0.00 0.15 -0.04 2.98 3.08 3dllY1 TYR 52 HD2 0.01 -0.00 0.05 -0.04 7.15 7.17 3dllY1 TYR 52 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 3dllY1 ASP 53 H 0.10 0.19 -0.09 -0.55 8.40 8.05 3dllY1 ASP 53 HA -0.00 0.04 0.33 -0.75 4.63 4.24 3dllY1 ASP 53 HB2 -0.06 0.33 0.61 -0.04 2.71 3.55 3dllY1 ASP 53 HB3 -0.03 -0.01 0.11 -0.04 2.70 2.72 3dllY1 GLY 54 H 0.09 0.02 -0.81 -0.55 8.43 7.18 3dllY1 GLY 54 HA2 0.20 0.20 0.62 -0.51 4.01 4.52 3dllY1 GLY 54 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 3dllY1 ARG 55 H -0.24 0.26 0.06 -0.55 8.46 7.99 3dllY1 ARG 55 HA -0.43 0.12 1.10 -0.75 4.34 4.38 3dllY1 ARG 55 HB2 -2.01 -0.05 -0.28 -0.04 1.90 -0.47 3dllY1 ARG 55 HB3 -0.53 -0.04 0.05 -0.04 1.80 1.24 3dllY1 ARG 55 HG2 -0.22 0.05 -0.39 -0.04 1.67 1.07 3dllY1 ARG 55 HG3 -0.31 0.16 -0.27 -0.04 1.67 1.21 3dllY1 ARG 55 HD2 -0.14 0.02 -0.07 -0.04 3.22 2.99 3dllY1 ARG 55 HD3 -0.24 -0.09 -0.07 -0.04 3.22 2.78 3dllY1 GLN 56 H -0.08 0.35 0.24 -0.55 8.47 8.43 3dllY1 GLN 56 HA -0.05 0.10 0.71 -0.75 4.36 4.37 3dllY1 GLN 56 HB2 -0.02 0.00 0.20 -0.04 2.15 2.29 3dllY1 GLN 56 HB3 -0.03 0.00 0.04 -0.04 2.02 2.00 3dllY1 GLN 56 HG2 0.03 0.01 -0.01 -0.04 2.40 2.39 3dllY1 GLN 56 HG3 0.00 0.03 -0.03 -0.04 2.39 2.35 3dllY1 GLN 56 HE21 0.10 0.09 -0.07 -0.04 6.97 7.05 3dllY1 GLN 56 HE22 0.09 0.03 -0.05 -0.04 7.69 7.72 3dllY1 VAL 57 H -0.04 0.08 0.17 -0.55 8.24 7.90 3dllY1 VAL 57 HA -0.03 0.06 0.58 -0.75 4.13 3.98 3dllY1 VAL 57 HB -0.02 0.07 0.08 -0.04 2.12 2.21 3dllY1 VAL 57 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.91 3dllY1 VAL 57 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 3dllY1 LEU 58 H -0.02 0.03 0.16 -0.55 8.37 7.99 3dllY1 LEU 58 HA -0.02 0.05 0.35 -0.75 4.35 3.97 3dllY1 LEU 58 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 3dllY1 LEU 58 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 3dllY1 LEU 58 HG -0.01 0.02 0.07 -0.04 1.64 1.67 3dllY1 LEU 58 HD13 -0.01 -0.00 0.10 -0.04 0.93 0.97 3dllY1 LEU 58 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 3dllY1 ALA 59 H -0.00 0.06 0.06 -0.55 8.40 7.96 3dllY1 ALA 59 HA 0.02 0.04 0.17 -0.75 4.34 3.82 3dllY1 ALA 59 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39