============================================================================= 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. TYR 37 0.840 42.437 107.760-115.588 -99.200 -91.000 PHE 60 1.000 23.872 103.716-114.530 -99.200 -91.000 TYR 65 0.840 42.840 96.685-108.040 -99.200 -91.000 HIS 71 0.900 46.558 96.372-116.603 -99.200 -91.000 HIS 76 0.900 38.715 102.657-129.002 -99.200 -91.000 TYR 94 0.840 29.962 99.129-110.162 -99.200 -91.000 HIS 95 0.900 37.593 94.136-107.379 -99.200 -91.000 TYR 116 0.840 43.398 87.029-108.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qanL1 ALA 1 HA 0.00 0.01 0.12 -0.75 4.34 3.71 2qanL1 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 2qanL1 THR 2 H 0.00 0.18 0.08 -0.55 8.28 7.99 2qanL1 THR 2 HA 0.00 0.04 0.35 -0.75 4.39 4.02 2qanL1 THR 2 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 2qanL1 THR 2 HG23 0.00 0.05 0.09 -0.04 1.22 1.31 2qanL1 VAL 3 H 0.00 0.12 0.16 -0.55 8.24 7.98 2qanL1 VAL 3 HA 0.00 0.13 0.37 -0.75 4.13 3.87 2qanL1 VAL 3 HB 0.00 -0.09 0.15 -0.04 2.12 2.13 2qanL1 VAL 3 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2qanL1 VAL 3 HG23 0.00 0.02 0.11 -0.04 0.95 1.03 2qanL1 ASN 4 H 0.00 0.07 -0.13 -0.55 8.53 7.92 2qanL1 ASN 4 HA 0.00 0.05 0.30 -0.75 4.76 4.36 2qanL1 ASN 4 HB2 0.00 -0.05 0.01 -0.04 2.88 2.80 2qanL1 ASN 4 HB3 0.00 0.07 -0.04 -0.04 2.79 2.78 2qanL1 ASN 4 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2qanL1 ASN 4 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 2qanL1 GLN 5 H 0.00 0.11 -0.32 -0.55 8.47 7.71 2qanL1 GLN 5 HA 0.00 -0.00 0.30 -0.75 4.36 3.90 2qanL1 GLN 5 HB2 0.00 0.22 -0.05 -0.04 2.15 2.28 2qanL1 GLN 5 HB3 0.00 0.03 -0.06 -0.04 2.02 1.95 2qanL1 GLN 5 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 2qanL1 GLN 5 HG3 0.00 -0.12 0.01 -0.04 2.39 2.23 2qanL1 GLN 5 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 2qanL1 GLN 5 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2qanL1 LEU 6 H 0.00 0.39 -0.18 -0.55 8.37 8.03 2qanL1 LEU 6 HA 0.00 0.22 0.18 -0.75 4.35 4.00 2qanL1 LEU 6 HB2 0.00 0.04 0.04 -0.04 1.64 1.67 2qanL1 LEU 6 HB3 0.00 -0.12 0.03 -0.04 1.64 1.51 2qanL1 LEU 6 HG 0.00 0.19 -0.04 -0.04 1.64 1.75 2qanL1 LEU 6 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.85 2qanL1 LEU 6 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2qanL1 VAL 7 H 0.00 0.48 -0.21 -0.55 8.24 7.96 2qanL1 VAL 7 HA 0.00 -0.01 0.37 -0.75 4.13 3.73 2qanL1 VAL 7 HB 0.00 0.13 0.09 -0.04 2.12 2.29 2qanL1 VAL 7 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 2qanL1 VAL 7 HG23 0.00 0.04 -0.16 -0.04 0.95 0.80 2qanL1 ARG 8 H 0.00 0.44 -0.29 -0.55 8.46 8.06 2qanL1 ARG 8 HA 0.00 0.06 0.67 -0.75 4.34 4.32 2qanL1 ARG 8 HB2 0.00 0.10 0.05 -0.04 1.90 2.01 2qanL1 ARG 8 HB3 0.00 -0.07 0.06 -0.04 1.80 1.74 2qanL1 ARG 8 HG2 0.00 -0.04 -0.06 -0.04 1.67 1.53 2qanL1 ARG 8 HG3 0.00 0.12 -0.07 -0.04 1.67 1.68 2qanL1 ARG 8 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 2qanL1 ARG 8 HD3 0.00 -0.07 -0.07 -0.04 3.22 3.05 2qanL1 LYS 9 H 0.00 0.29 -0.27 -0.55 8.42 7.88 2qanL1 LYS 9 HA 0.00 0.08 0.63 -0.75 4.32 4.28 2qanL1 LYS 9 HB2 0.00 -0.07 -0.21 -0.04 1.87 1.55 2qanL1 LYS 9 HB3 0.00 -0.05 0.14 -0.04 1.79 1.84 2qanL1 LYS 9 HG2 0.00 -0.10 0.00 -0.04 1.46 1.32 2qanL1 LYS 9 HG3 0.00 0.05 -0.02 -0.04 1.46 1.46 2qanL1 LYS 9 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 2qanL1 LYS 9 HD3 0.00 0.12 0.16 -0.04 1.68 1.93 2qanL1 LYS 9 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 2qanL1 LYS 9 HE3 0.00 -0.10 -0.01 -0.04 2.99 2.85 2qanL1 PRO 10 HA 0.00 -0.03 0.48 -0.51 4.44 4.38 2qanL1 PRO 10 HB2 0.00 -0.00 0.00 -0.04 2.28 2.24 2qanL1 PRO 10 HB3 0.00 -0.07 0.11 -0.04 2.02 2.01 2qanL1 PRO 10 HG2 0.00 -0.05 0.03 -0.04 2.03 1.97 2qanL1 PRO 10 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 2qanL1 PRO 10 HD2 0.00 0.02 0.04 -0.04 3.68 3.70 2qanL1 PRO 10 HD3 0.00 0.14 -0.35 -0.04 3.65 3.40 2qanL1 ARG 11 H 0.00 0.01 0.17 -0.55 8.46 8.09 2qanL1 ARG 11 HA 0.00 0.05 0.43 -0.75 4.34 4.07 2qanL1 ARG 11 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 2qanL1 ARG 11 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 2qanL1 ARG 11 HG2 0.00 -0.02 0.12 -0.04 1.67 1.73 2qanL1 ARG 11 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2qanL1 ARG 11 HD2 0.00 0.00 0.05 -0.04 3.22 3.23 2qanL1 ARG 11 HD3 0.00 0.06 0.06 -0.04 3.22 3.29 2qanL1 ALA 12 H 0.00 0.12 0.21 -0.55 8.40 8.18 2qanL1 ALA 12 HA 0.00 0.12 0.89 -0.75 4.34 4.60 2qanL1 ALA 12 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2qanL1 ARG 13 H 0.00 0.11 0.08 -0.55 8.46 8.09 2qanL1 ARG 13 HA 0.00 0.08 0.44 -0.75 4.34 4.11 2qanL1 ARG 13 HB2 0.00 0.02 0.28 -0.04 1.90 2.16 2qanL1 ARG 13 HB3 0.00 -0.01 0.16 -0.04 1.80 1.92 2qanL1 ARG 13 HG2 0.00 0.00 0.12 -0.04 1.67 1.76 2qanL1 ARG 13 HG3 0.00 0.02 0.07 -0.04 1.67 1.72 2qanL1 ARG 13 HD2 0.00 0.09 -0.08 -0.04 3.22 3.19 2qanL1 ARG 13 HD3 0.00 0.01 -0.00 -0.04 3.22 3.18 2qanL1 LYS 14 H 0.00 0.23 0.19 -0.55 8.42 8.29 2qanL1 LYS 14 HA 0.00 0.18 0.53 -0.75 4.32 4.28 2qanL1 LYS 14 HB2 0.00 -0.03 0.13 -0.04 1.87 1.94 2qanL1 LYS 14 HB3 0.00 0.12 -0.22 -0.04 1.79 1.65 2qanL1 LYS 14 HG2 0.00 -0.26 -0.12 -0.04 1.46 1.04 2qanL1 LYS 14 HG3 0.00 0.05 -0.02 -0.04 1.46 1.45 2qanL1 LYS 14 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 2qanL1 LYS 14 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 2qanL1 LYS 14 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2qanL1 LYS 14 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 2qanL1 VAL 15 H 0.00 0.15 0.01 -0.55 8.24 7.85 2qanL1 VAL 15 HA 0.00 0.19 0.67 -0.75 4.13 4.24 2qanL1 VAL 15 HB 0.01 -0.00 0.15 -0.04 2.12 2.23 2qanL1 VAL 15 HG13 0.01 0.04 -0.07 -0.04 0.97 0.90 2qanL1 VAL 15 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 2qanL1 ALA 16 H 0.00 0.10 -0.04 -0.55 8.40 7.92 2qanL1 ALA 16 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 2qanL1 ALA 16 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2qanL1 LYS 17 H 0.01 0.05 0.24 -0.55 8.42 8.16 2qanL1 LYS 17 HA 0.01 0.07 0.54 -0.75 4.32 4.19 2qanL1 LYS 17 HB2 0.02 0.07 -0.03 -0.04 1.87 1.90 2qanL1 LYS 17 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 2qanL1 LYS 17 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 2qanL1 LYS 17 HG3 0.01 0.00 0.14 -0.04 1.46 1.57 2qanL1 LYS 17 HD2 0.01 0.06 -0.21 -0.04 1.69 1.51 2qanL1 LYS 17 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 2qanL1 LYS 17 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 2qanL1 LYS 17 HE3 0.01 -0.20 0.17 -0.04 2.99 2.92 2qanL1 SER 18 H 0.02 0.09 0.12 -0.55 8.46 8.14 2qanL1 SER 18 HA 0.02 0.07 0.41 -0.75 4.49 4.23 2qanL1 SER 18 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 2qanL1 SER 18 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 2qanL1 ASN 19 H 0.01 0.16 0.17 -0.55 8.53 8.33 2qanL1 ASN 19 HA -0.01 0.11 0.39 -0.75 4.76 4.49 2qanL1 ASN 19 HB2 -0.00 0.02 0.15 -0.04 2.88 3.00 2qanL1 ASN 19 HB3 -0.01 0.00 0.01 -0.04 2.79 2.75 2qanL1 ASN 19 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 2qanL1 ASN 19 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 2qanL1 VAL 20 H 0.04 -0.03 -0.66 -0.55 8.24 7.05 2qanL1 VAL 20 HA 0.01 0.21 0.67 -0.75 4.13 4.27 2qanL1 VAL 20 HB 0.50 -0.03 -0.04 -0.04 2.12 2.51 2qanL1 VAL 20 HG13 -0.11 -0.02 -0.21 -0.04 0.97 0.59 2qanL1 VAL 20 HG23 0.10 -0.02 0.06 -0.04 0.95 1.05 2qanL1 PRO 21 HA 0.06 0.03 0.54 -0.51 4.44 4.56 2qanL1 PRO 21 HB2 0.17 0.01 0.20 -0.04 2.28 2.62 2qanL1 PRO 21 HB3 0.13 0.06 0.10 -0.04 2.02 2.26 2qanL1 PRO 21 HG2 0.37 0.02 0.05 -0.04 2.03 2.43 2qanL1 PRO 21 HG3 0.21 0.07 0.05 -0.04 2.03 2.32 2qanL1 PRO 21 HD2 0.15 0.12 0.07 -0.04 3.68 3.98 2qanL1 PRO 21 HD3 0.10 0.25 -0.07 -0.04 3.65 3.88 2qanL1 ALA 22 H 0.06 0.62 0.08 -0.55 8.40 8.62 2qanL1 ALA 22 HA -0.24 0.05 0.44 -0.75 4.34 3.83 2qanL1 ALA 22 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 2qanL1 LEU 23 H -0.11 -0.09 -0.83 -0.55 8.37 6.79 2qanL1 LEU 23 HA -0.12 -0.01 0.29 -0.75 4.35 3.75 2qanL1 LEU 23 HB2 -0.44 0.06 -0.24 -0.04 1.64 0.97 2qanL1 LEU 23 HB3 -0.21 0.12 -0.07 -0.04 1.64 1.43 2qanL1 LEU 23 HG -0.12 -0.06 0.06 -0.04 1.64 1.48 2qanL1 LEU 23 HD13 -0.17 0.01 0.05 -0.04 0.93 0.78 2qanL1 LEU 23 HD23 -0.23 0.01 -0.04 -0.04 0.89 0.60 2qanL1 GLU 24 H -0.07 0.14 0.11 -0.55 8.60 8.23 2qanL1 GLU 24 HA -0.04 0.02 0.30 -0.75 4.29 3.82 2qanL1 GLU 24 HB2 -0.06 0.14 -0.17 -0.04 2.09 1.96 2qanL1 GLU 24 HB3 -0.04 0.03 0.14 -0.04 1.99 2.08 2qanL1 GLU 24 HG2 -0.04 0.03 0.02 -0.04 2.34 2.31 2qanL1 GLU 24 HG3 -0.06 -0.07 0.05 -0.04 2.34 2.22 2qanL1 ALA 25 H -0.04 -0.15 -1.04 -0.55 8.40 6.63 2qanL1 ALA 25 HA -0.01 -0.03 0.19 -0.75 4.34 3.73 2qanL1 ALA 25 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 2qanL1 CYS 26 H -0.04 0.44 -0.13 -0.55 8.50 8.22 2qanL1 CYS 26 HA -0.02 0.16 0.70 -0.75 4.58 4.66 2qanL1 CYS 26 HB2 -0.06 0.03 0.03 -0.04 2.97 2.93 2qanL1 CYS 26 HB3 -0.04 -0.00 0.11 -0.04 2.97 3.00 2qanL1 PRO 27 HA -0.00 0.10 0.50 -0.51 4.44 4.53 2qanL1 PRO 27 HB2 -0.01 0.00 0.08 -0.04 2.28 2.32 2qanL1 PRO 27 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 2qanL1 PRO 27 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 2qanL1 PRO 27 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2qanL1 PRO 27 HD2 -0.02 0.08 0.28 -0.04 3.68 3.98 2qanL1 PRO 27 HD3 -0.01 0.18 0.25 -0.04 3.65 4.03 2qanL1 GLN 28 H -0.03 0.16 -0.24 -0.55 8.47 7.81 2qanL1 GLN 28 HA -0.03 0.17 0.46 -0.75 4.36 4.21 2qanL1 GLN 28 HB2 -0.02 -0.10 0.06 -0.04 2.15 2.05 2qanL1 GLN 28 HB3 -0.01 0.18 0.22 -0.04 2.02 2.38 2qanL1 GLN 28 HG2 -0.02 -0.08 -0.09 -0.04 2.40 2.17 2qanL1 GLN 28 HG3 -0.01 -0.05 -0.12 -0.04 2.39 2.17 2qanL1 GLN 28 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 2qanL1 GLN 28 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.55 2qanL1 LYS 29 H -0.05 0.26 0.30 -0.55 8.42 8.38 2qanL1 LYS 29 HA -0.05 0.19 0.90 -0.75 4.32 4.61 2qanL1 LYS 29 HB2 -0.13 -0.04 0.03 -0.04 1.87 1.68 2qanL1 LYS 29 HB3 -0.08 -0.08 0.06 -0.04 1.79 1.65 2qanL1 LYS 29 HG2 -0.10 0.12 -0.27 -0.04 1.46 1.16 2qanL1 LYS 29 HG3 -0.15 0.02 -0.00 -0.04 1.46 1.28 2qanL1 LYS 29 HD2 -0.08 -0.22 0.12 -0.04 1.69 1.47 2qanL1 LYS 29 HD3 -0.06 0.07 0.21 -0.04 1.68 1.85 2qanL1 LYS 29 HE2 -0.08 0.12 0.02 -0.04 2.99 3.00 2qanL1 LYS 29 HE3 -0.14 0.05 -0.01 -0.04 2.99 2.85 2qanL1 ARG 30 H -0.03 0.12 0.25 -0.55 8.46 8.25 2qanL1 ARG 30 HA -0.01 0.34 1.04 -0.75 4.34 4.96 2qanL1 ARG 30 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 2qanL1 ARG 30 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 2qanL1 ARG 30 HG2 0.00 0.02 -0.10 -0.04 1.67 1.56 2qanL1 ARG 30 HG3 0.00 0.08 0.01 -0.04 1.67 1.72 2qanL1 ARG 30 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 2qanL1 ARG 30 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 2qanL1 GLY 31 H 0.01 0.72 0.34 -0.55 8.43 8.95 2qanL1 GLY 31 HA2 0.02 0.35 0.69 -0.51 4.01 4.56 2qanL1 GLY 31 HA3 0.02 -0.12 -0.00 -0.51 4.01 3.39 2qanL1 VAL 32 H 0.03 0.43 0.20 -0.55 8.24 8.35 2qanL1 VAL 32 HA 0.04 0.11 0.45 -0.75 4.13 3.98 2qanL1 VAL 32 HB 0.05 -0.09 0.02 -0.04 2.12 2.06 2qanL1 VAL 32 HG13 0.08 0.04 -0.10 -0.04 0.97 0.95 2qanL1 VAL 32 HG23 0.03 0.04 -0.00 -0.04 0.95 0.98 2qanL1 CYS 33 H 0.04 -0.52 -0.04 -0.55 8.50 7.44 2qanL1 CYS 33 HA 0.04 -0.08 0.39 -0.75 4.58 4.17 2qanL1 CYS 33 HB2 0.03 -0.02 -0.30 -0.04 2.97 2.65 2qanL1 CYS 33 HB3 0.02 0.19 0.31 -0.04 2.97 3.45 2qanL1 THR 34 H 0.04 0.09 0.21 -0.55 8.28 8.07 2qanL1 THR 34 HA 0.02 0.03 0.35 -0.75 4.39 4.04 2qanL1 THR 34 HB 0.05 -0.05 0.14 -0.04 4.32 4.41 2qanL1 THR 34 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 2qanL1 ARG 35 H 0.01 0.14 0.21 -0.55 8.46 8.27 2qanL1 ARG 35 HA -0.12 0.30 0.90 -0.75 4.34 4.66 2qanL1 ARG 35 HB2 -0.08 0.01 -0.11 -0.04 1.90 1.68 2qanL1 ARG 35 HB3 -0.12 -0.11 -0.00 -0.04 1.80 1.53 2qanL1 ARG 35 HG2 -0.63 -0.03 -0.05 -0.04 1.67 0.92 2qanL1 ARG 35 HG3 -0.71 -0.01 -0.03 -0.04 1.67 0.88 2qanL1 ARG 35 HD2 -0.14 0.01 0.03 -0.04 3.22 3.08 2qanL1 ARG 35 HD3 -0.22 -0.00 0.03 -0.04 3.22 2.99 2qanL1 VAL 36 H -0.27 0.24 0.14 -0.55 8.24 7.81 2qanL1 VAL 36 HA -0.02 0.02 1.08 -0.75 4.13 4.45 2qanL1 VAL 36 HB 0.06 0.07 0.05 -0.04 2.12 2.26 2qanL1 VAL 36 HG13 0.02 0.04 -0.26 -0.04 0.97 0.72 2qanL1 VAL 36 HG23 -0.06 0.00 0.12 -0.04 0.95 0.97 2qanL1 TYR 37 H 0.13 0.26 0.10 -0.55 8.29 8.22 2qanL1 TYR 37 HA 0.03 0.24 0.96 -0.75 4.56 5.04 2qanL1 TYR 37 HB2 0.03 -0.04 -0.05 -0.04 3.06 2.97 2qanL1 TYR 37 HB3 0.03 -0.19 0.15 -0.04 2.98 2.93 2qanL1 TYR 37 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 2qanL1 TYR 37 HE2 0.01 0.00 -0.07 -0.04 6.85 6.76 2qanL1 THR 38 H 0.24 0.09 0.07 -0.55 8.28 8.12 2qanL1 THR 38 HA 0.10 0.22 0.60 -0.75 4.39 4.56 2qanL1 THR 38 HB 0.07 0.07 0.14 -0.04 4.32 4.56 2qanL1 THR 38 HG23 0.08 -0.01 -0.23 -0.04 1.22 1.01 2qanL1 THR 39 H 0.09 -0.04 0.04 -0.55 8.28 7.83 2qanL1 THR 39 HA 0.02 0.01 0.39 -0.75 4.39 4.05 2qanL1 THR 39 HB -0.04 0.04 0.14 -0.04 4.32 4.42 2qanL1 THR 39 HG23 -0.07 -0.03 0.04 -0.04 1.22 1.11 2qanL1 THR 40 H -0.01 0.05 0.22 -0.55 8.28 7.99 2qanL1 THR 40 HA 0.01 0.26 0.85 -0.75 4.39 4.75 2qanL1 THR 40 HB -0.00 0.04 0.19 -0.04 4.32 4.51 2qanL1 THR 40 HG23 0.01 -0.02 0.09 -0.04 1.22 1.26 2qanL1 PRO 41 HA -0.04 0.36 0.49 -0.51 4.44 4.73 2qanL1 PRO 41 HB2 -0.03 -0.11 -0.01 -0.04 2.28 2.08 2qanL1 PRO 41 HB3 -0.05 -0.09 -0.00 -0.04 2.02 1.84 2qanL1 PRO 41 HG2 -0.01 0.34 -0.27 -0.04 2.03 2.05 2qanL1 PRO 41 HG3 -0.01 -0.14 -0.18 -0.04 2.03 1.66 2qanL1 PRO 41 HD2 -0.00 0.18 0.34 -0.04 3.68 4.16 2qanL1 PRO 41 HD3 -0.00 -0.02 0.01 -0.04 3.65 3.60 2qanL1 LYS 42 H -0.04 -0.09 0.20 -0.55 8.42 7.94 2qanL1 LYS 42 HA -0.03 0.15 0.44 -0.75 4.32 4.13 2qanL1 LYS 42 HB2 -0.04 -0.08 0.19 -0.04 1.87 1.90 2qanL1 LYS 42 HB3 -0.03 -0.27 0.23 -0.04 1.79 1.68 2qanL1 LYS 42 HG2 -0.03 0.08 0.02 -0.04 1.46 1.49 2qanL1 LYS 42 HG3 -0.03 0.04 0.05 -0.04 1.46 1.48 2qanL1 LYS 42 HD2 -0.02 -0.15 0.12 -0.04 1.69 1.59 2qanL1 LYS 42 HD3 -0.02 0.10 0.05 -0.04 1.68 1.77 2qanL1 LYS 42 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2qanL1 LYS 42 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.95 2qanL1 LYS 43 H -0.02 0.02 0.13 -0.55 8.42 8.00 2qanL1 LYS 43 HA -0.01 0.18 0.52 -0.75 4.32 4.25 2qanL1 LYS 43 HB2 -0.01 0.03 0.06 -0.04 1.87 1.90 2qanL1 LYS 43 HB3 -0.01 0.01 0.09 -0.04 1.79 1.83 2qanL1 LYS 43 HG2 -0.02 -0.01 0.13 -0.04 1.46 1.52 2qanL1 LYS 43 HG3 -0.02 -0.06 0.19 -0.04 1.46 1.53 2qanL1 LYS 43 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2qanL1 LYS 43 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 2qanL1 LYS 43 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.97 2qanL1 LYS 43 HE3 -0.01 0.04 0.03 -0.04 2.99 3.02 2qanL1 PRO 44 HA -0.01 0.09 0.44 -0.51 4.44 4.45 2qanL1 PRO 44 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.23 2qanL1 PRO 44 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 2qanL1 PRO 44 HG2 -0.02 -0.09 0.04 -0.04 2.03 1.92 2qanL1 PRO 44 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2qanL1 PRO 44 HD2 -0.02 -0.05 0.13 -0.04 3.68 3.70 2qanL1 PRO 44 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 2qanL1 ASN 45 H -0.02 -0.06 -0.29 -0.55 8.53 7.61 2qanL1 ASN 45 HA -0.01 0.16 0.61 -0.75 4.76 4.77 2qanL1 ASN 45 HB2 -0.02 -0.07 -0.07 -0.04 2.88 2.68 2qanL1 ASN 45 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.72 2qanL1 ASN 45 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.95 2qanL1 ASN 45 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.62 2qanL1 SER 46 H -0.00 0.16 0.08 -0.55 8.46 8.15 2qanL1 SER 46 HA -0.01 0.15 0.55 -0.75 4.49 4.43 2qanL1 SER 46 HB2 -0.00 0.20 0.01 -0.04 3.95 4.12 2qanL1 SER 46 HB3 -0.00 -0.06 -0.05 -0.04 3.93 3.78 2qanL1 ALA 47 H 0.00 0.41 0.26 -0.55 8.40 8.52 2qanL1 ALA 47 HA 0.01 0.10 0.38 -0.75 4.34 4.07 2qanL1 ALA 47 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2qanL1 LEU 48 H 0.04 0.12 0.03 -0.55 8.37 8.01 2qanL1 LEU 48 HA 0.04 0.40 0.90 -0.75 4.35 4.93 2qanL1 LEU 48 HB2 0.04 -0.08 0.13 -0.04 1.64 1.69 2qanL1 LEU 48 HB3 0.05 0.06 0.18 -0.04 1.64 1.89 2qanL1 LEU 48 HG 0.03 -0.09 -0.30 -0.04 1.64 1.23 2qanL1 LEU 48 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 2qanL1 LEU 48 HD23 0.03 0.04 0.03 -0.04 0.89 0.95 2qanL1 ARG 49 H 0.04 0.07 -0.19 -0.55 8.46 7.83 2qanL1 ARG 49 HA 0.24 -0.05 0.32 -0.75 4.34 4.10 2qanL1 ARG 49 HB2 -0.01 0.10 -0.08 -0.04 1.90 1.87 2qanL1 ARG 49 HB3 -0.02 -0.02 -0.20 -0.04 1.80 1.52 2qanL1 ARG 49 HG2 -0.21 -0.04 -0.13 -0.04 1.67 1.25 2qanL1 ARG 49 HG3 -0.30 0.01 -0.07 -0.04 1.67 1.27 2qanL1 ARG 49 HD2 0.05 -0.02 -0.07 -0.04 3.22 3.14 2qanL1 ARG 49 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.09 2qanL1 LYS 50 H 0.22 0.08 0.22 -0.55 8.42 8.38 2qanL1 LYS 50 HA 0.08 0.19 0.80 -0.75 4.32 4.63 2qanL1 LYS 50 HB2 -0.24 -0.02 0.28 -0.04 1.87 1.85 2qanL1 LYS 50 HB3 -0.20 0.08 0.14 -0.04 1.79 1.76 2qanL1 LYS 50 HG2 0.04 0.04 0.12 -0.04 1.46 1.62 2qanL1 LYS 50 HG3 0.05 0.07 0.19 -0.04 1.46 1.73 2qanL1 LYS 50 HD2 -0.05 0.01 0.11 -0.04 1.69 1.72 2qanL1 LYS 50 HD3 -0.08 -0.03 0.08 -0.04 1.68 1.61 2qanL1 LYS 50 HE2 0.07 -0.10 0.08 -0.04 2.99 3.00 2qanL1 LYS 50 HE3 0.11 0.02 0.06 -0.04 2.99 3.13 2qanL1 VAL 51 H 0.13 0.20 0.06 -0.55 8.24 8.08 2qanL1 VAL 51 HA 0.14 0.16 0.83 -0.75 4.13 4.51 2qanL1 VAL 51 HB 0.14 -0.07 -0.12 -0.04 2.12 2.04 2qanL1 VAL 51 HG13 0.12 -0.06 -0.18 -0.04 0.97 0.80 2qanL1 VAL 51 HG23 0.16 0.07 -0.28 -0.04 0.95 0.85 2qanL1 CYS 52 H 0.11 0.22 0.19 -0.55 8.50 8.47 2qanL1 CYS 52 HA 0.11 -0.08 0.74 -0.75 4.58 4.60 2qanL1 CYS 52 HB2 0.04 0.24 0.09 -0.04 2.97 3.30 2qanL1 CYS 52 HB3 0.05 0.08 -0.22 -0.04 2.97 2.84 2qanL1 ARG 53 H 0.12 0.37 0.14 -0.55 8.46 8.53 2qanL1 ARG 53 HA 0.11 0.19 0.83 -0.75 4.34 4.71 2qanL1 ARG 53 HB2 0.22 -0.02 0.06 -0.04 1.90 2.12 2qanL1 ARG 53 HB3 0.11 -0.21 0.21 -0.04 1.80 1.87 2qanL1 ARG 53 HG2 0.08 -0.07 -0.17 -0.04 1.67 1.47 2qanL1 ARG 53 HG3 0.09 0.18 -0.06 -0.04 1.67 1.84 2qanL1 ARG 53 HD2 0.07 0.05 -0.08 -0.04 3.22 3.22 2qanL1 ARG 53 HD3 0.12 -0.01 -0.06 -0.04 3.22 3.23 2qanL1 VAL 54 H 0.09 0.50 0.31 -0.55 8.24 8.58 2qanL1 VAL 54 HA 0.05 -0.01 0.93 -0.75 4.13 4.35 2qanL1 VAL 54 HB 0.05 0.01 -0.12 -0.04 2.12 2.02 2qanL1 VAL 54 HG13 0.03 0.01 -0.25 -0.04 0.97 0.72 2qanL1 VAL 54 HG23 0.06 0.08 -0.24 -0.04 0.95 0.81 2qanL1 ARG 55 H 0.04 -0.22 0.14 -0.55 8.46 7.87 2qanL1 ARG 55 HA 0.06 0.17 0.84 -0.75 4.34 4.66 2qanL1 ARG 55 HB2 0.05 0.05 -0.01 -0.04 1.90 1.94 2qanL1 ARG 55 HB3 0.04 -0.11 0.22 -0.04 1.80 1.91 2qanL1 ARG 55 HG2 0.04 0.15 -0.09 -0.04 1.67 1.73 2qanL1 ARG 55 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.65 2qanL1 ARG 55 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 2qanL1 ARG 55 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 2qanL1 LEU 56 H 0.06 0.24 -0.15 -0.55 8.37 7.98 2qanL1 LEU 56 HA 0.01 0.31 0.41 -0.75 4.35 4.32 2qanL1 LEU 56 HB2 0.08 -0.20 0.02 -0.04 1.64 1.49 2qanL1 LEU 56 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.61 2qanL1 LEU 56 HG 0.01 0.05 -0.04 -0.04 1.64 1.62 2qanL1 LEU 56 HD13 -0.14 0.03 -0.03 -0.04 0.93 0.75 2qanL1 LEU 56 HD23 -0.08 -0.02 -0.25 -0.04 0.89 0.50 2qanL1 THR 57 H -0.01 0.30 0.32 -0.55 8.28 8.34 2qanL1 THR 57 HA 0.01 0.12 0.45 -0.75 4.39 4.22 2qanL1 THR 57 HB -0.01 0.05 0.07 -0.04 4.32 4.39 2qanL1 THR 57 HG23 -0.01 0.07 0.15 -0.04 1.22 1.40 2qanL1 ASN 58 H -0.02 0.06 -0.08 -0.55 8.53 7.95 2qanL1 ASN 58 HA 0.01 0.14 0.42 -0.75 4.76 4.58 2qanL1 ASN 58 HB2 -0.05 0.05 0.06 -0.04 2.88 2.90 2qanL1 ASN 58 HB3 -0.07 0.00 0.05 -0.04 2.79 2.73 2qanL1 ASN 58 HD21 -0.41 0.05 -0.18 -0.04 7.03 6.46 2qanL1 ASN 58 HD22 -0.24 0.01 -0.09 -0.04 7.74 7.38 2qanL1 GLY 59 H 0.08 0.19 -0.98 -0.55 8.43 7.17 2qanL1 GLY 59 HA2 0.09 0.05 0.19 -0.51 4.01 3.83 2qanL1 GLY 59 HA3 0.11 0.14 0.52 -0.51 4.01 4.28 2qanL1 PHE 60 H 0.20 0.01 -0.13 -0.55 8.34 7.87 2qanL1 PHE 60 HA 0.02 0.27 0.79 -0.75 4.62 4.94 2qanL1 PHE 60 HB2 -0.02 -0.13 -0.06 -0.04 3.15 2.90 2qanL1 PHE 60 HB3 0.00 0.01 0.09 -0.04 3.06 3.12 2qanL1 PHE 60 HD2 0.03 0.03 -0.43 -0.04 7.28 6.86 2qanL1 PHE 60 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 2qanL1 PHE 60 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 2qanL1 GLU 61 H 0.02 0.20 -0.07 -0.55 8.60 8.20 2qanL1 GLU 61 HA 0.07 0.14 0.62 -0.75 4.29 4.36 2qanL1 GLU 61 HB2 0.03 -0.04 0.11 -0.04 2.09 2.14 2qanL1 GLU 61 HB3 0.00 0.01 0.18 -0.04 1.99 2.14 2qanL1 GLU 61 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.27 2qanL1 GLU 61 HG3 0.06 0.14 -0.12 -0.04 2.34 2.37 2qanL1 VAL 62 H 0.10 0.20 0.47 -0.55 8.24 8.47 2qanL1 VAL 62 HA 0.13 0.20 0.92 -0.75 4.13 4.62 2qanL1 VAL 62 HB 0.42 -0.11 0.25 -0.04 2.12 2.64 2qanL1 VAL 62 HG13 0.31 0.12 -0.11 -0.04 0.97 1.24 2qanL1 VAL 62 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.91 2qanL1 THR 63 H 0.19 0.20 0.27 -0.55 8.28 8.38 2qanL1 THR 63 HA 0.11 0.26 1.05 -0.75 4.39 5.05 2qanL1 THR 63 HB 0.07 -0.05 -0.05 -0.04 4.32 4.25 2qanL1 THR 63 HG23 0.07 0.01 -0.20 -0.04 1.22 1.06 2qanL1 SER 64 H 0.11 0.28 0.19 -0.55 8.46 8.49 2qanL1 SER 64 HA 0.09 0.23 0.54 -0.75 4.49 4.60 2qanL1 SER 64 HB2 0.14 -0.08 -0.25 -0.04 3.95 3.71 2qanL1 SER 64 HB3 0.18 -0.01 -0.25 -0.04 3.93 3.82 2qanL1 TYR 65 H 0.10 0.34 0.26 -0.55 8.29 8.44 2qanL1 TYR 65 HA 0.04 0.13 0.52 -0.75 4.56 4.49 2qanL1 TYR 65 HB2 -0.04 -0.01 0.05 -0.04 3.06 3.03 2qanL1 TYR 65 HB3 0.12 -0.01 0.06 -0.04 2.98 3.11 2qanL1 TYR 65 HD2 0.27 0.01 -0.22 -0.04 7.15 7.17 2qanL1 TYR 65 HE2 0.06 -0.13 -0.08 -0.04 6.85 6.65 2qanL1 ILE 66 H -0.73 0.48 0.21 -0.55 8.25 7.66 2qanL1 ILE 66 HA -0.15 0.12 0.98 -0.75 4.18 4.38 2qanL1 ILE 66 HB -0.45 0.09 0.24 -0.04 1.89 1.73 2qanL1 ILE 66 HG12 -0.17 -0.06 -0.07 -0.04 1.49 1.14 2qanL1 ILE 66 HG13 -0.06 -0.01 -0.10 -0.04 1.21 0.99 2qanL1 ILE 66 HG23 -0.19 0.03 -0.07 -0.04 0.93 0.65 2qanL1 ILE 66 HD13 -0.06 -0.05 -0.24 -0.04 0.88 0.50 2qanL1 GLY 67 H -0.13 0.11 0.00 -0.55 8.43 7.86 2qanL1 GLY 67 HA2 -0.13 -0.01 0.33 -0.51 4.01 3.69 2qanL1 GLY 67 HA3 0.10 -0.04 0.31 -0.51 4.01 3.87 2qanL1 GLY 68 H -0.01 -0.02 0.10 -0.55 8.43 7.95 2qanL1 GLY 68 HA2 -0.49 -0.05 0.39 -0.51 4.01 3.35 2qanL1 GLY 68 HA3 -0.24 0.15 0.39 -0.51 4.01 3.79 2qanL1 GLU 69 H -0.17 0.09 0.15 -0.55 8.60 8.13 2qanL1 GLU 69 HA -0.04 0.02 0.61 -0.75 4.29 4.13 2qanL1 GLU 69 HB2 -0.05 0.05 0.17 -0.04 2.09 2.22 2qanL1 GLU 69 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.99 2qanL1 GLU 69 HG2 -0.06 -0.03 0.00 -0.04 2.34 2.21 2qanL1 GLU 69 HG3 -0.11 -0.01 0.11 -0.04 2.34 2.29 2qanL1 GLY 70 H 0.02 0.07 0.16 -0.55 8.43 8.13 2qanL1 GLY 70 HA2 0.13 -0.08 0.43 -0.51 4.01 3.98 2qanL1 GLY 70 HA3 0.03 0.08 0.45 -0.51 4.01 4.06 2qanL1 HIS 71 H 0.28 0.07 0.08 -0.55 8.41 8.29 2qanL1 HIS 71 HA -0.02 0.24 0.67 -0.75 4.63 4.76 2qanL1 HIS 71 HB2 -0.02 -0.23 0.18 -0.04 3.26 3.15 2qanL1 HIS 71 HB3 -0.04 0.19 -0.10 -0.04 3.20 3.21 2qanL1 HIS 71 HD2 -0.02 -0.09 0.05 -0.04 6.97 6.87 2qanL1 HIS 71 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2qanL1 ASN 72 H 0.01 -0.07 0.18 -0.55 8.53 8.10 2qanL1 ASN 72 HA -0.24 0.13 0.45 -0.75 4.76 4.35 2qanL1 ASN 72 HB2 -0.06 -0.00 0.15 -0.04 2.88 2.93 2qanL1 ASN 72 HB3 -0.06 0.14 -0.22 -0.04 2.79 2.62 2qanL1 ASN 72 HD21 -0.00 0.16 0.01 -0.04 7.03 7.16 2qanL1 ASN 72 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 2qanL1 LEU 73 H 0.03 -0.10 0.14 -0.55 8.37 7.90 2qanL1 LEU 73 HA 0.00 0.05 0.40 -0.75 4.35 4.05 2qanL1 LEU 73 HB2 0.17 0.02 0.04 -0.04 1.64 1.84 2qanL1 LEU 73 HB3 0.05 0.11 -0.07 -0.04 1.64 1.69 2qanL1 LEU 73 HG 0.16 -0.17 0.07 -0.04 1.64 1.66 2qanL1 LEU 73 HD13 0.07 0.02 -0.09 -0.04 0.93 0.89 2qanL1 LEU 73 HD23 0.04 0.03 -0.14 -0.04 0.89 0.78 2qanL1 GLN 74 H -0.02 0.05 0.02 -0.55 8.47 7.97 2qanL1 GLN 74 HA -0.06 0.22 0.88 -0.75 4.36 4.64 2qanL1 GLN 74 HB2 -0.05 -0.11 0.16 -0.04 2.15 2.11 2qanL1 GLN 74 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.03 2qanL1 GLN 74 HG2 -0.06 0.02 -0.12 -0.04 2.40 2.20 2qanL1 GLN 74 HG3 -0.05 0.23 -0.11 -0.04 2.39 2.41 2qanL1 GLN 74 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 2qanL1 GLN 74 HE22 -0.03 0.14 0.02 -0.04 7.69 7.78 2qanL1 GLU 75 H -0.10 0.04 0.05 -0.55 8.60 8.04 2qanL1 GLU 75 HA -0.18 0.26 0.72 -0.75 4.29 4.34 2qanL1 GLU 75 HB2 -0.22 -0.01 0.12 -0.04 2.09 1.95 2qanL1 GLU 75 HB3 -0.36 -0.16 0.26 -0.04 1.99 1.68 2qanL1 GLU 75 HG2 -0.59 -0.04 0.08 -0.04 2.34 1.75 2qanL1 GLU 75 HG3 -1.56 0.03 0.06 -0.04 2.34 0.82 2qanL1 HIS 76 H -0.49 0.04 0.11 -0.55 8.41 7.53 2qanL1 HIS 76 HA 0.00 0.32 0.53 -0.75 4.63 4.73 2qanL1 HIS 76 HB2 -0.00 -0.04 0.28 -0.04 3.26 3.46 2qanL1 HIS 76 HB3 0.00 0.00 0.16 -0.04 3.20 3.32 2qanL1 HIS 76 HD2 -0.00 -0.01 0.09 -0.04 6.97 7.00 2qanL1 HIS 76 HE1 -0.00 0.00 0.01 -0.04 7.75 7.72 2qanL1 SER 77 H 0.01 0.78 -0.08 -0.55 8.46 8.62 2qanL1 SER 77 HA 0.03 0.07 0.81 -0.75 4.49 4.65 2qanL1 SER 77 HB2 0.02 0.02 -0.02 -0.04 3.95 3.92 2qanL1 SER 77 HB3 0.01 0.04 -0.09 -0.04 3.93 3.86 2qanL1 VAL 78 H 0.03 0.13 0.13 -0.55 8.24 7.98 2qanL1 VAL 78 HA 0.03 0.30 0.52 -0.75 4.13 4.22 2qanL1 VAL 78 HB 0.02 -0.10 0.17 -0.04 2.12 2.16 2qanL1 VAL 78 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2qanL1 VAL 78 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 2qanL1 ILE 79 H 0.02 0.44 0.34 -0.55 8.25 8.50 2qanL1 ILE 79 HA 0.02 0.13 0.81 -0.75 4.18 4.39 2qanL1 ILE 79 HB 0.03 0.02 0.06 -0.04 1.89 1.96 2qanL1 ILE 79 HG12 0.03 0.11 -0.13 -0.04 1.49 1.46 2qanL1 ILE 79 HG13 0.02 -0.12 -0.37 -0.04 1.21 0.70 2qanL1 ILE 79 HG23 0.03 0.08 -0.35 -0.04 0.93 0.64 2qanL1 ILE 79 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 2qanL1 LEU 80 H 0.02 0.31 0.16 -0.55 8.37 8.30 2qanL1 LEU 80 HA -0.00 0.27 1.09 -0.75 4.35 4.95 2qanL1 LEU 80 HB2 0.00 -0.05 -0.06 -0.04 1.64 1.49 2qanL1 LEU 80 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 2qanL1 LEU 80 HG -0.01 0.07 0.01 -0.04 1.64 1.68 2qanL1 LEU 80 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2qanL1 LEU 80 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 2qanL1 ILE 81 H -0.02 0.78 0.42 -0.55 8.25 8.88 2qanL1 ILE 81 HA 0.04 0.14 0.87 -0.75 4.18 4.48 2qanL1 ILE 81 HB -0.10 -0.06 0.10 -0.04 1.89 1.79 2qanL1 ILE 81 HG12 -0.02 0.02 -0.27 -0.04 1.49 1.17 2qanL1 ILE 81 HG13 -0.09 -0.01 -0.18 -0.04 1.21 0.89 2qanL1 ILE 81 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2qanL1 ILE 81 HD13 0.06 0.01 -0.29 -0.04 0.88 0.62 2qanL1 ARG 82 H 0.10 0.59 0.42 -0.55 8.46 9.01 2qanL1 ARG 82 HA 0.03 0.32 1.05 -0.75 4.34 4.98 2qanL1 ARG 82 HB2 0.04 -0.05 -0.01 -0.04 1.90 1.85 2qanL1 ARG 82 HB3 0.12 -0.11 0.08 -0.04 1.80 1.84 2qanL1 ARG 82 HG2 0.05 0.05 -0.15 -0.04 1.67 1.59 2qanL1 ARG 82 HG3 0.02 0.09 0.11 -0.04 1.67 1.85 2qanL1 ARG 82 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2qanL1 ARG 82 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2qanL1 GLY 83 H 0.19 -0.49 0.29 -0.55 8.43 7.87 2qanL1 GLY 83 HA2 0.42 -0.06 0.53 -0.51 4.01 4.39 2qanL1 GLY 83 HA3 0.21 0.27 0.73 -0.51 4.01 4.70 2qanL1 GLY 84 H 0.09 -0.09 -0.11 -0.55 8.43 7.77 2qanL1 GLY 84 HA2 0.08 0.12 0.56 -0.51 4.01 4.26 2qanL1 GLY 84 HA3 0.26 0.01 0.23 -0.51 4.01 4.00 2qanL1 ARG 85 H -0.05 0.14 0.01 -0.55 8.46 8.01 2qanL1 ARG 85 HA -0.17 -0.02 0.30 -0.75 4.34 3.69 2qanL1 ARG 85 HB2 -0.10 0.09 0.11 -0.04 1.90 1.95 2qanL1 ARG 85 HB3 -0.10 0.04 0.16 -0.04 1.80 1.86 2qanL1 ARG 85 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.56 2qanL1 ARG 85 HG3 -0.04 -0.04 -0.36 -0.04 1.67 1.19 2qanL1 ARG 85 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.13 2qanL1 ARG 85 HD3 -0.03 -0.03 -0.09 -0.04 3.22 3.02 2qanL1 VAL 86 H -0.14 0.64 0.26 -0.55 8.24 8.46 2qanL1 VAL 86 HA -0.07 0.12 0.87 -0.75 4.13 4.29 2qanL1 VAL 86 HB -0.17 0.09 0.14 -0.04 2.12 2.13 2qanL1 VAL 86 HG13 -0.24 -0.06 -0.12 -0.04 0.97 0.50 2qanL1 VAL 86 HG23 -0.25 0.02 -0.15 -0.04 0.95 0.53 2qanL1 LYS 87 H -0.05 0.17 0.08 -0.55 8.42 8.06 2qanL1 LYS 87 HA -0.05 0.14 0.38 -0.75 4.32 4.04 2qanL1 LYS 87 HB2 -0.03 0.05 0.09 -0.04 1.87 1.93 2qanL1 LYS 87 HB3 -0.04 -0.06 0.12 -0.04 1.79 1.77 2qanL1 LYS 87 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.18 2qanL1 LYS 87 HG3 -0.03 0.03 0.02 -0.04 1.46 1.43 2qanL1 LYS 87 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 2qanL1 LYS 87 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2qanL1 LYS 87 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2qanL1 LYS 87 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2qanL1 ASP 88 H -0.08 0.09 -0.05 -0.55 8.40 7.81 2qanL1 ASP 88 HA -0.05 0.05 0.44 -0.75 4.63 4.31 2qanL1 ASP 88 HB2 -0.10 0.05 -0.03 -0.04 2.71 2.59 2qanL1 ASP 88 HB3 -0.06 -0.09 0.15 -0.04 2.70 2.66 2qanL1 LEU 89 H -0.10 0.20 -1.06 -0.55 8.37 6.87 2qanL1 LEU 89 HA -0.07 0.28 0.85 -0.75 4.35 4.65 2qanL1 LEU 89 HB2 -0.14 -0.08 0.01 -0.04 1.64 1.38 2qanL1 LEU 89 HB3 -0.07 -0.02 -0.06 -0.04 1.64 1.45 2qanL1 LEU 89 HG -0.12 -0.05 -0.21 -0.04 1.64 1.22 2qanL1 LEU 89 HD13 -0.04 0.09 -0.19 -0.04 0.93 0.75 2qanL1 LEU 89 HD23 -0.22 -0.07 -0.49 -0.04 0.89 0.07 2qanL1 PRO 90 HA -0.06 0.06 0.53 -0.51 4.44 4.47 2qanL1 PRO 90 HB2 -0.04 0.01 -0.00 -0.04 2.28 2.21 2qanL1 PRO 90 HB3 -0.04 0.04 0.09 -0.04 2.02 2.06 2qanL1 PRO 90 HG2 -0.05 0.00 0.06 -0.04 2.03 2.01 2qanL1 PRO 90 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 2qanL1 PRO 90 HD2 -0.05 0.17 0.14 -0.04 3.68 3.90 2qanL1 PRO 90 HD3 -0.05 0.14 -0.07 -0.04 3.65 3.63 2qanL1 GLY 91 H -0.06 0.17 0.11 -0.55 8.43 8.10 2qanL1 GLY 91 HA2 -0.05 0.01 0.35 -0.51 4.01 3.81 2qanL1 GLY 91 HA3 -0.04 0.15 0.57 -0.51 4.01 4.18 2qanL1 VAL 92 H -0.07 0.37 -0.78 -0.55 8.24 7.21 2qanL1 VAL 92 HA -0.06 0.02 0.65 -0.75 4.13 3.99 2qanL1 VAL 92 HB -0.10 0.18 0.16 -0.04 2.12 2.33 2qanL1 VAL 92 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 2qanL1 VAL 92 HG23 -0.02 0.03 -0.24 -0.04 0.95 0.68 2qanL1 ARG 93 H -0.30 0.22 0.17 -0.55 8.46 7.99 2qanL1 ARG 93 HA -0.23 0.08 0.91 -0.75 4.34 4.35 2qanL1 ARG 93 HB2 -0.82 0.00 0.05 -0.04 1.90 1.09 2qanL1 ARG 93 HB3 -0.35 0.07 0.18 -0.04 1.80 1.66 2qanL1 ARG 93 HG2 -0.17 0.10 -0.01 -0.04 1.67 1.54 2qanL1 ARG 93 HG3 -0.18 -0.04 -0.55 -0.04 1.67 0.86 2qanL1 ARG 93 HD2 -0.13 -0.03 -0.24 -0.04 3.22 2.79 2qanL1 ARG 93 HD3 -0.28 -0.00 -0.01 -0.04 3.22 2.88 2qanL1 TYR 94 H -0.14 0.19 0.09 -0.55 8.29 7.87 2qanL1 TYR 94 HA -0.00 -0.09 1.00 -0.75 4.56 4.71 2qanL1 TYR 94 HB2 0.02 0.27 0.12 -0.04 3.06 3.44 2qanL1 TYR 94 HB3 0.03 -0.12 0.11 -0.04 2.98 2.97 2qanL1 TYR 94 HD2 0.03 0.08 0.03 -0.04 7.15 7.25 2qanL1 TYR 94 HE2 0.05 -0.00 -0.15 -0.04 6.85 6.71 2qanL1 HIS 95 H 0.24 -0.33 0.31 -0.55 8.41 8.08 2qanL1 HIS 95 HA 0.13 0.19 0.99 -0.75 4.63 5.19 2qanL1 HIS 95 HB2 0.08 -0.08 -0.02 -0.04 3.26 3.20 2qanL1 HIS 95 HB3 0.06 0.10 -0.12 -0.04 3.20 3.19 2qanL1 HIS 95 HD2 0.20 0.09 -0.03 -0.04 6.97 7.19 2qanL1 HIS 95 HE1 0.08 0.01 -0.08 -0.04 7.75 7.72 2qanL1 THR 96 H 0.18 0.63 0.13 -0.55 8.28 8.68 2qanL1 THR 96 HA 0.07 0.09 0.63 -0.75 4.39 4.43 2qanL1 THR 96 HB 0.04 0.05 -0.06 -0.04 4.32 4.31 2qanL1 THR 96 HG23 0.07 -0.03 -0.14 -0.04 1.22 1.07 2qanL1 VAL 97 H 0.04 0.54 0.29 -0.55 8.24 8.55 2qanL1 VAL 97 HA -0.00 -0.04 0.41 -0.75 4.13 3.74 2qanL1 VAL 97 HB 0.01 -0.08 0.07 -0.04 2.12 2.08 2qanL1 VAL 97 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 2qanL1 VAL 97 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 2qanL1 ARG 98 H -0.02 0.01 0.23 -0.55 8.46 8.13 2qanL1 ARG 98 HA 0.03 0.16 0.57 -0.75 4.34 4.35 2qanL1 ARG 98 HB2 0.04 -0.27 0.12 -0.04 1.90 1.75 2qanL1 ARG 98 HB3 0.07 0.18 0.03 -0.04 1.80 2.04 2qanL1 ARG 98 HG2 0.03 0.07 -0.03 -0.04 1.67 1.70 2qanL1 ARG 98 HG3 0.08 -0.16 0.04 -0.04 1.67 1.59 2qanL1 ARG 98 HD2 0.03 0.23 -0.10 -0.04 3.22 3.33 2qanL1 ARG 98 HD3 0.14 -0.08 -0.09 -0.04 3.22 3.15 2qanL1 GLY 99 H 0.03 0.87 0.10 -0.55 8.43 8.88 2qanL1 GLY 99 HA2 0.02 -0.02 0.05 -0.51 4.01 3.56 2qanL1 GLY 99 HA3 0.02 -0.00 0.49 -0.51 4.01 4.01 2qanL1 ALA 100 H 0.01 0.11 -0.57 -0.55 8.40 7.41 2qanL1 ALA 100 HA 0.01 0.12 0.75 -0.75 4.34 4.47 2qanL1 ALA 100 HB3 0.00 -0.02 -0.06 -0.04 1.41 1.29 2qanL1 LEU 101 H 0.01 0.04 0.09 -0.55 8.37 7.96 2qanL1 LEU 101 HA 0.01 -0.00 0.28 -0.75 4.35 3.88 2qanL1 LEU 101 HB2 0.01 0.02 -0.22 -0.04 1.64 1.41 2qanL1 LEU 101 HB3 0.01 -0.09 0.11 -0.04 1.64 1.64 2qanL1 LEU 101 HG 0.00 -0.03 -0.12 -0.04 1.64 1.45 2qanL1 LEU 101 HD13 0.01 -0.05 -0.41 -0.04 0.93 0.44 2qanL1 LEU 101 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2qanL1 ASP 102 H 0.01 0.32 0.22 -0.55 8.40 8.41 2qanL1 ASP 102 HA 0.01 0.01 0.36 -0.75 4.63 4.26 2qanL1 ASP 102 HB2 0.02 0.23 -0.03 -0.04 2.71 2.88 2qanL1 ASP 102 HB3 0.01 -0.08 0.07 -0.04 2.70 2.67 2qanL1 CYS 103 H 0.02 0.14 -0.23 -0.55 8.50 7.88 2qanL1 CYS 103 HA 0.03 -0.11 0.47 -0.75 4.58 4.20 2qanL1 CYS 103 HB2 0.03 -0.14 0.05 -0.04 2.97 2.87 2qanL1 CYS 103 HB3 0.02 0.23 0.18 -0.04 2.97 3.37 2qanL1 SER 104 H 0.02 -0.04 0.07 -0.55 8.46 7.97 2qanL1 SER 104 HA 0.01 0.18 0.38 -0.75 4.49 4.31 2qanL1 SER 104 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 2qanL1 SER 104 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2qanL1 GLY 105 H 0.02 0.19 0.17 -0.55 8.43 8.27 2qanL1 GLY 105 HA2 0.05 0.04 0.81 -0.51 4.01 4.40 2qanL1 GLY 105 HA3 0.04 0.34 0.36 -0.51 4.01 4.24 2qanL1 VAL 106 H 0.07 0.30 0.19 -0.55 8.24 8.24 2qanL1 VAL 106 HA -0.01 0.12 0.49 -0.75 4.13 3.98 2qanL1 VAL 106 HB -0.03 0.03 0.15 -0.04 2.12 2.23 2qanL1 VAL 106 HG13 -0.12 0.05 0.01 -0.04 0.97 0.86 2qanL1 VAL 106 HG23 -0.11 0.00 0.07 -0.04 0.95 0.87 2qanL1 LYS 107 H -0.01 0.16 0.29 -0.55 8.42 8.30 2qanL1 LYS 107 HA -0.00 0.13 0.66 -0.75 4.32 4.36 2qanL1 LYS 107 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.84 2qanL1 LYS 107 HB3 -0.00 0.03 0.13 -0.04 1.79 1.91 2qanL1 LYS 107 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 2qanL1 LYS 107 HG3 -0.01 0.11 0.20 -0.04 1.46 1.73 2qanL1 LYS 107 HD2 -0.02 -0.02 -0.10 -0.04 1.69 1.51 2qanL1 LYS 107 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2qanL1 LYS 107 HE2 -0.02 -0.07 0.06 -0.04 2.99 2.92 2qanL1 LYS 107 HE3 -0.01 -0.00 0.08 -0.04 2.99 3.01 2qanL1 ASP 108 H -0.00 0.16 0.16 -0.55 8.40 8.17 2qanL1 ASP 108 HA -0.01 -0.00 0.32 -0.75 4.63 4.19 2qanL1 ASP 108 HB2 -0.02 0.27 -0.12 -0.04 2.71 2.80 2qanL1 ASP 108 HB3 -0.01 -0.06 0.16 -0.04 2.70 2.75 2qanL1 ARG 109 H -0.01 0.13 -0.77 -0.55 8.46 7.26 2qanL1 ARG 109 HA -0.03 -0.03 0.41 -0.75 4.34 3.94 2qanL1 ARG 109 HB2 -0.03 0.04 -0.14 -0.04 1.90 1.73 2qanL1 ARG 109 HB3 0.02 0.07 -0.09 -0.04 1.80 1.76 2qanL1 ARG 109 HG2 0.08 0.16 -0.12 -0.04 1.67 1.74 2qanL1 ARG 109 HG3 0.03 -0.05 -0.27 -0.04 1.67 1.33 2qanL1 ARG 109 HD2 -0.09 -0.09 0.01 -0.04 3.22 3.01 2qanL1 ARG 109 HD3 -0.23 -0.07 -0.01 -0.04 3.22 2.87 2qanL1 LYS 110 H 0.00 0.05 0.08 -0.55 8.42 7.99 2qanL1 LYS 110 HA 0.01 0.20 0.78 -0.75 4.32 4.56 2qanL1 LYS 110 HB2 0.00 -0.13 0.14 -0.04 1.87 1.84 2qanL1 LYS 110 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 2qanL1 LYS 110 HG2 -0.00 0.20 -0.37 -0.04 1.46 1.25 2qanL1 LYS 110 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.30 2qanL1 LYS 110 HD2 0.00 -0.11 -0.03 -0.04 1.69 1.51 2qanL1 LYS 110 HD3 0.00 0.32 -0.11 -0.04 1.68 1.86 2qanL1 LYS 110 HE2 -0.00 0.04 -0.19 -0.04 2.99 2.80 2qanL1 LYS 110 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.84 2qanL1 GLN 111 H 0.01 0.08 0.13 -0.55 8.47 8.14 2qanL1 GLN 111 HA 0.02 0.03 0.51 -0.75 4.36 4.17 2qanL1 GLN 111 HB2 0.02 0.00 0.14 -0.04 2.15 2.27 2qanL1 GLN 111 HB3 0.03 0.02 -0.01 -0.04 2.02 2.02 2qanL1 GLN 111 HG2 0.01 0.00 0.05 -0.04 2.40 2.43 2qanL1 GLN 111 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 2qanL1 GLN 111 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2qanL1 GLN 111 HE22 0.01 -0.01 0.01 -0.04 7.69 7.67 2qanL1 ALA 112 H 0.03 0.07 0.15 -0.55 8.40 8.11 2qanL1 ALA 112 HA 0.04 -0.08 0.36 -0.75 4.34 3.91 2qanL1 ALA 112 HB3 0.10 0.05 0.02 -0.04 1.41 1.54 2qanL1 ARG 113 H 0.04 -0.01 0.01 -0.55 8.46 7.94 2qanL1 ARG 113 HA 0.09 0.26 0.41 -0.75 4.34 4.34 2qanL1 ARG 113 HB2 0.03 -0.16 0.05 -0.04 1.90 1.77 2qanL1 ARG 113 HB3 0.03 0.17 -0.11 -0.04 1.80 1.85 2qanL1 ARG 113 HG2 0.03 0.06 -0.19 -0.04 1.67 1.54 2qanL1 ARG 113 HG3 0.04 0.02 -0.38 -0.04 1.67 1.30 2qanL1 ARG 113 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 2qanL1 ARG 113 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 2qanL1 SER 114 H 0.01 -0.06 -0.01 -0.55 8.46 7.86 2qanL1 SER 114 HA -0.01 0.04 0.31 -0.75 4.49 4.09 2qanL1 SER 114 HB2 -0.03 -0.11 0.07 -0.04 3.95 3.85 2qanL1 SER 114 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.87 2qanL1 LYS 115 H -0.07 -0.04 -0.33 -0.55 8.42 7.43 2qanL1 LYS 115 HA -0.23 0.01 0.42 -0.75 4.32 3.77 2qanL1 LYS 115 HB2 -0.67 0.12 -0.11 -0.04 1.87 1.18 2qanL1 LYS 115 HB3 -0.60 -0.03 0.04 -0.04 1.79 1.16 2qanL1 LYS 115 HG2 -0.13 -0.02 -0.02 -0.04 1.46 1.24 2qanL1 LYS 115 HG3 -0.09 -0.07 -0.04 -0.04 1.46 1.22 2qanL1 LYS 115 HD2 -0.12 0.03 -0.02 -0.04 1.69 1.54 2qanL1 LYS 115 HD3 -0.19 0.01 -0.01 -0.04 1.68 1.45 2qanL1 LYS 115 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 2qanL1 LYS 115 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2qanL1 TYR 116 H -0.31 0.04 0.16 -0.55 8.29 7.63 2qanL1 TYR 116 HA -0.03 -0.07 0.31 -0.75 4.56 4.02 2qanL1 TYR 116 HB2 -0.01 0.37 0.15 -0.04 3.06 3.53 2qanL1 TYR 116 HB3 -0.02 -0.13 0.16 -0.04 2.98 2.95 2qanL1 TYR 116 HD2 -0.03 0.27 -0.20 -0.04 7.15 7.15 2qanL1 TYR 116 HE2 -0.03 -0.07 -0.01 -0.04 6.85 6.70 2qanL1 GLY 117 H -0.01 0.06 -0.39 -0.55 8.43 7.54 2qanL1 GLY 117 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2qanL1 GLY 117 HA3 0.02 0.00 0.18 -0.51 4.01 3.70 2qanL1 VAL 118 H 0.03 0.22 -0.12 -0.55 8.24 7.82 2qanL1 VAL 118 HA 0.02 0.05 0.71 -0.75 4.13 4.16 2qanL1 VAL 118 HB 0.04 -0.10 -0.04 -0.04 2.12 1.98 2qanL1 VAL 118 HG13 0.02 0.06 -0.11 -0.04 0.97 0.89 2qanL1 VAL 118 HG23 0.06 0.00 -0.36 -0.04 0.95 0.61 2qanL1 LYS 119 H 0.01 0.11 0.03 -0.55 8.42 8.01 2qanL1 LYS 119 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 2qanL1 LYS 119 HB2 0.01 0.09 -0.04 -0.04 1.87 1.89 2qanL1 LYS 119 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 2qanL1 LYS 119 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 2qanL1 LYS 119 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 2qanL1 LYS 119 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 2qanL1 LYS 119 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 2qanL1 LYS 119 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2qanL1 LYS 119 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2qanL1 ARG 120 H 0.01 0.02 0.10 -0.55 8.46 8.03 2qanL1 ARG 120 HA 0.01 0.10 0.36 -0.75 4.34 4.06 2qanL1 ARG 120 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 2qanL1 ARG 120 HB3 0.00 -0.02 0.08 -0.04 1.80 1.83 2qanL1 ARG 120 HG2 0.00 0.01 -0.45 -0.04 1.67 1.20 2qanL1 ARG 120 HG3 0.01 -0.04 -0.09 -0.04 1.67 1.51 2qanL1 ARG 120 HD2 0.00 0.02 -0.06 -0.04 3.22 3.15 2qanL1 ARG 120 HD3 0.00 -0.00 -0.15 -0.04 3.22 3.03 2qanL1 PRO 121 HA 0.00 0.12 0.43 -0.51 4.44 4.49 2qanL1 PRO 121 HB2 0.00 -0.05 0.03 -0.04 2.28 2.23 2qanL1 PRO 121 HB3 0.00 0.12 0.11 -0.04 2.02 2.21 2qanL1 PRO 121 HG2 0.00 -0.26 0.09 -0.04 2.03 1.82 2qanL1 PRO 121 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2qanL1 PRO 121 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 2qanL1 PRO 121 HD3 0.01 0.27 0.17 -0.04 3.65 4.05 2qanL1 LYS 122 H 0.00 0.01 -0.13 -0.55 8.42 7.75 2qanL1 LYS 122 HA 0.00 0.16 0.37 -0.75 4.32 4.11 2qanL1 LYS 122 HB2 0.00 0.00 -0.01 -0.04 1.87 1.82 2qanL1 LYS 122 HB3 0.00 0.22 0.07 -0.04 1.79 2.04 2qanL1 LYS 122 HG2 0.00 0.05 -0.34 -0.04 1.46 1.13 2qanL1 LYS 122 HG3 0.00 -0.36 0.05 -0.04 1.46 1.11 2qanL1 LYS 122 HD2 0.00 0.07 -0.04 -0.04 1.69 1.67 2qanL1 LYS 122 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 2qanL1 LYS 122 HE2 0.00 0.05 -0.04 -0.04 2.99 2.95 2qanL1 LYS 122 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2qanL1 ALA 123 H 0.00 0.11 0.02 -0.55 8.40 7.98 2qanL1 ALA 123 HA 0.00 0.15 0.33 -0.75 4.34 4.07 2qanL1 ALA 123 HB3 0.00 0.06 -0.07 -0.04 1.41 1.36